data_2jsi_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 2jsi _Structure_validation_residue.Date_analyzed 2016-10-07 loop_ _Residue_analysis_software.Software_ID _Residue_analysis_software.Software_label _Residue_analysis_software.Method_ID _Residue_analysis_software.Method_label _Residue_analysis_software.Entry_ID _Residue_analysis_software.Structure_validation_oneline_list_ID 1 MolProbity . . ? 1 2 CYRANGE . . ? 1 stop_ loop_ _Residue_analysis.ID _Residue_analysis.PDB_model_num _Residue_analysis.Hydrogen_positions _Residue_analysis.MolProbity_flips _Residue_analysis.Cyrange_core_flag _Residue_analysis.Two_letter_chain_ID _Residue_analysis.PDB_strand_ID _Residue_analysis.PDB_residue_no _Residue_analysis.PDB_ins_code _Residue_analysis.PDB_residue_name _Residue_analysis.Assembly_ID _Residue_analysis.Entity_assembly_ID _Residue_analysis.Entity_ID _Residue_analysis.Comp_ID _Residue_analysis.Comp_index_ID _Residue_analysis.Clash_value _Residue_analysis.Clash_source_PDB_atom_name _Residue_analysis.Clash_destination_PDB_atom_name _Residue_analysis.Clash_destination_PDB_strand_ID _Residue_analysis.Clash_destination_PDB_residue_no _Residue_analysis.Clash_destination_PDB_ins_code _Residue_analysis.Clash_destination_PDB_residue_name _Residue_analysis.Cbeta_deviation_value _Residue_analysis.Rotamer_score _Residue_analysis.Rotamer_name _Residue_analysis.Ramachandran_phi _Residue_analysis.Ramachandran_psi _Residue_analysis.Ramachandran_score _Residue_analysis.Ramachandran_evaluation _Residue_analysis.Ramachandran_type _Residue_analysis.Bond_outlier_count _Residue_analysis.Worst_bond _Residue_analysis.Worst_bond_value _Residue_analysis.Worst_bond_sigma _Residue_analysis.Angle_outlier_count _Residue_analysis.Worst_angle _Residue_analysis.Worst_angle_value _Residue_analysis.Worst_angle_sigma _Residue_analysis.RNA_phosphate_perpendicular_outlier _Residue_analysis.RNA_suitness_score _Residue_analysis.RNA_suite_conformer _Residue_analysis.RNA_suite_triage _Residue_analysis.Max_b_factor _Residue_analysis.Tau_angle _Residue_analysis.Omega_dihedral _Residue_analysis.Disulfide_chi1 _Residue_analysis.Disulfide_chi2 _Residue_analysis.Disulfide_chi3 _Residue_analysis.Disulfide_ss_angle _Residue_analysis.Disulfide_ss _Residue_analysis.Disulfide_ss_angle_prime _Residue_analysis.Disulfide_chi2prime _Residue_analysis.Disulfide_chi1prime _Residue_analysis.Outlier_count_separate_geometry _Residue_analysis.Outlier_count _Residue_analysis.Entry_ID _Residue_analysis.Structure_validation_residue_list_ID . 001 nuclear orig core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 110.264 -0.272 . . . . 0.0 110.264 . . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 26.1 t80 -105.93 -10.1 16.79 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.491 1.12 . . . . 0.0 111.027 179.979 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -123.81 27.37 7.3 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.513 1.133 . . . . 0.0 110.295 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -127.46 5.6 6.26 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.467 1.104 . . . . 0.0 110.266 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 63.4 m-70 -113.21 -12.88 13.04 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.555 1.159 . . . . 0.0 109.639 179.972 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 46.18 55.27 7.75 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.573 1.171 . . . . 0.0 111.021 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -87.17 3.44 46.41 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.484 0.756 . . . . 0.0 110.305 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.461 1.101 . . . . 0.0 109.277 179.993 . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 5.9 mt-30 . . . . . 0 N--CA 1.452 -0.334 0 N-CA-C 110.344 -0.243 . . . . 0.0 110.344 . . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 34.3 t80 -75.21 -10.45 59.48 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.443 1.089 . . . . 0.0 111.016 179.991 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 1.3 mp0 -112.46 32.74 5.38 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.499 1.124 . . . . 0.0 110.336 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -130.36 5.61 4.81 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.502 1.126 . . . . 0.0 110.27 -179.962 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 94.8 m-70 -111.82 -12.82 13.77 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.483 1.115 . . . . 0.0 109.617 179.97 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 44.36 48.11 8.51 Favored Glycine 0 CA--C 1.529 0.958 0 O-C-N 124.516 1.135 . . . . 0.0 110.985 -179.987 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -90.87 10.12 27.57 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.459 0.741 . . . . 0.0 110.281 179.992 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.447 0 O-C-N 124.419 1.074 . . . . 0.0 109.35 179.963 . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 18.3 mm-40 . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 110.345 -0.243 . . . . 0.0 110.345 . . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 34.0 t80 -101.9 -10.33 19.93 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.526 1.141 . . . . 0.0 110.964 -179.931 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -115.31 30.61 7.24 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.448 1.092 . . . . 0.0 110.264 -179.986 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -130.26 5.54 4.85 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.543 1.152 . . . . 0.0 110.338 179.972 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 77.9 m-70 -113.75 -12.85 12.71 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.52 1.137 . . . . 0.0 109.624 -179.984 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 39.44 48.74 2.98 Favored Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.544 1.153 . . . . 0.0 110.963 179.97 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -86.43 -2.06 58.11 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.502 0.766 . . . . 0.0 110.265 179.974 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.506 0 O-C-N 124.532 1.145 . . . . 0.0 109.294 179.955 . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 19.4 mt-30 . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 110.292 -0.262 . . . . 0.0 110.292 . . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 30.6 t80 -88.72 -10.15 49.4 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.492 1.12 . . . . 0.0 111.005 179.97 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -107.14 25.28 11.58 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.584 1.177 . . . . 0.0 110.302 -179.938 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -123.14 5.55 9.21 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.427 1.079 . . . . 0.0 110.226 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 89.2 m-70 -113.34 -12.27 13.05 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.528 1.142 . . . . 0.0 109.601 179.987 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 52.95 43.94 61.58 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.473 1.108 . . . . 0.0 111.043 -179.954 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -89.46 10.05 24.15 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.509 0.77 . . . . 0.0 110.29 -179.982 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.472 1.107 . . . . 0.0 109.33 179.926 . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 N--CA 1.454 -0.244 0 N-CA-C 110.221 -0.288 . . . . 0.0 110.221 . . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 33.5 t80 -104.7 -10.29 17.59 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.459 1.099 . . . . 0.0 111.014 -179.983 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -111.26 29.59 7.67 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.529 1.143 . . . . 0.0 110.284 179.981 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -130.15 5.56 4.9 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.517 1.136 . . . . 0.0 110.271 179.987 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 82.9 m-70 -113.28 -12.04 13.11 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.493 1.121 . . . . 0.0 109.612 179.981 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 55.76 40.04 78.75 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.487 1.117 . . . . 0.0 110.954 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -89.67 19.13 4.86 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.457 0.739 . . . . 0.0 110.277 -179.966 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.453 0 O-C-N 124.474 1.109 . . . . 0.0 109.255 179.972 . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.276 0 N-CA-C 110.266 -0.272 . . . . 0.0 110.266 . . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 10.1 t80 -81.58 -10.15 59.51 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.512 1.133 . . . . 0.0 111.026 -179.961 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 2.8 tm0? -114.3 31.19 6.76 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.56 1.162 . . . . 0.0 110.261 179.984 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -129.74 5.55 5.07 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.509 1.131 . . . . 0.0 110.306 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 72.0 m-70 -112.96 -12.8 13.2 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.509 1.131 . . . . 0.0 109.56 -179.953 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 38.2 42.01 1.15 Allowed Glycine 0 CA--C 1.529 0.95 0 O-C-N 124.541 1.151 . . . . 0.0 111.059 179.983 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 4.4 ttt180 -79.71 -1.72 39.75 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.458 0.74 . . . . 0.0 110.26 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.454 1.096 . . . . 0.0 109.345 179.945 . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.454 -0.226 0 N-CA-C 110.294 -0.262 . . . . 0.0 110.294 . . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 19.5 t80 -106.63 -9.42 16.54 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.45 1.094 . . . . 0.0 111.057 179.96 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -124.52 28.98 6.42 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.562 1.164 . . . . 0.0 110.296 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -127.59 5.5 6.18 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.514 1.134 . . . . 0.0 110.328 179.952 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 83.7 m-70 -113.88 -12.76 12.64 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.513 1.133 . . . . 0.0 109.558 -179.94 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 42.33 44.23 4.97 Favored Glycine 0 CA--C 1.531 1.051 0 O-C-N 124.493 1.121 . . . . 0.0 110.981 179.969 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 1.4 mtt180 -87.51 12.49 12.21 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.504 0.767 . . . . 0.0 110.31 -179.971 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.441 0 O-C-N 124.559 1.162 . . . . 0.0 109.229 -179.998 . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.332 0 N-CA-C 110.296 -0.261 . . . . 0.0 110.296 . . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 34.1 t80 -109.46 -10.61 14.88 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.425 1.078 . . . . 0.0 111.026 -179.961 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 1.2 mt-30 -125.22 23.99 7.52 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.436 1.085 . . . . 0.0 110.295 -179.976 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -126.51 5.54 6.87 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.466 1.104 . . . . 0.0 110.282 179.963 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 64.6 m-70 -113.72 -12.91 12.72 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.544 1.153 . . . . 0.0 109.623 179.945 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 49.58 55.16 14.32 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.424 1.078 . . . . 0.0 111.009 -179.973 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -88.81 -1.85 58.3 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.534 0.785 . . . . 0.0 110.325 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.519 1.137 . . . . 0.0 109.263 -179.923 . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.333 0 N-CA-C 110.352 -0.24 . . . . 0.0 110.352 . . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 36.5 t80 -95.65 -10.76 28.53 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.544 1.153 . . . . 0.0 111.005 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 11.5 mt-30 -114.31 27.24 9.63 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.49 1.119 . . . . 0.0 110.341 179.938 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -124.24 5.44 8.48 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.529 1.143 . . . . 0.0 110.319 179.978 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 78.3 m-70 -113.13 -12.79 13.1 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.434 1.084 . . . . 0.0 109.614 179.962 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 50.01 48.09 39.24 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.53 1.144 . . . . 0.0 110.941 179.932 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -88.18 13.81 10.59 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.499 0.764 . . . . 0.0 110.278 -179.977 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.468 1.105 . . . . 0.0 109.262 -179.998 . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 6.8 mm100 . . . . . 0 N--CA 1.454 -0.261 0 N-CA-C 110.298 -0.26 . . . . 0.0 110.298 . . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 29.2 t80 -116.64 -11.04 11.06 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.529 1.143 . . . . 0.0 110.97 -179.981 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -115.73 24.63 11.38 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 0.0 110.309 -179.993 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -129.69 5.44 5.08 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.511 1.132 . . . . 0.0 110.299 -179.98 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 85.4 m-70 -114.67 -11.25 12.36 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.48 1.112 . . . . 0.0 109.629 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 49.45 45.46 36.79 Favored Glycine 0 CA--C 1.529 0.933 0 O-C-N 124.494 1.121 . . . . 0.0 110.979 -179.937 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -90.67 24.11 2.81 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.535 0.785 . . . . 0.0 110.291 179.955 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.469 1.106 . . . . 0.0 109.281 -179.984 . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 11.4 mt-30 . . . . . 0 N--CA 1.453 -0.288 0 N-CA-C 110.276 -0.268 . . . . 0.0 110.276 . . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 36.4 t80 -102.64 -10.67 19.04 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.54 1.15 . . . . 0.0 111.001 179.979 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -106.72 28.86 7.5 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.448 1.093 . . . . 0.0 110.29 179.971 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -129.62 5.27 5.1 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.52 1.138 . . . . 0.0 110.291 -179.999 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 92.4 m-70 -113.81 -12.89 12.67 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.496 1.123 . . . . 0.0 109.611 -179.984 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 38.01 43.41 1.32 Allowed Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.511 1.132 . . . . 0.0 110.994 179.977 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -87.23 14.34 7.97 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.503 0.767 . . . . 0.0 110.286 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.545 1.153 . . . . 0.0 109.286 179.995 . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 27.6 mt-30 . . . . . 0 N--CA 1.452 -0.332 0 N-CA-C 110.291 -0.262 . . . . 0.0 110.291 . . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 27.7 t80 -85.27 -12.17 53.08 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.45 1.094 . . . . 0.0 111.02 179.959 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 50.0 mm-40 -110.84 31.08 6.28 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.418 1.073 . . . . 0.0 110.363 179.943 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -130.07 5.49 4.93 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.526 1.141 . . . . 0.0 110.297 -179.96 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 77.6 m-70 -113.75 -12.89 12.71 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.459 1.099 . . . . 0.0 109.576 -179.97 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 47.66 55.31 9.67 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.503 1.127 . . . . 0.0 111.047 -179.954 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -80.43 -1.95 43.66 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.528 0.781 . . . . 0.0 110.339 179.976 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.539 1.149 . . . . 0.0 109.262 -179.965 . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 8.7 tt0 . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 110.302 -0.259 . . . . 0.0 110.302 . . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 32.1 t80 -103.79 -10.23 18.43 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.399 1.062 . . . . 0.0 110.941 -179.947 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -115.96 21.24 13.93 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.517 1.135 . . . . 0.0 110.284 179.971 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 1.1 mt-30 -118.36 5.64 11.83 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.508 1.13 . . . . 0.0 110.26 -179.959 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 75.9 m-70 -113.04 -12.88 13.14 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.523 1.14 . . . . 0.0 109.629 179.959 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 46.34 49.37 15.04 Favored Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.433 1.083 . . . . 0.0 110.988 -179.964 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 3.3 mmt85 -89.23 18.34 5.19 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.448 0.734 . . . . 0.0 110.307 179.978 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.434 0 O-C-N 124.477 1.111 . . . . 0.0 109.274 179.956 . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 10.4 tt0 . . . . . 0 N--CA 1.452 -0.328 0 N-CA-C 110.292 -0.262 . . . . 0.0 110.292 . . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 44.5 t80 -80.65 -13.16 59.27 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.453 1.095 . . . . 0.0 111.003 179.993 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 1.9 mt-30 -104.88 30.07 5.79 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.527 1.142 . . . . 0.0 110.369 179.9 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -130.02 5.48 4.95 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.492 1.12 . . . . 0.0 110.28 179.974 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 92.0 m-70 -113.68 -13.05 12.73 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.475 1.109 . . . . 0.0 109.561 179.987 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 38.62 48.04 2.32 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.432 1.083 . . . . 0.0 110.96 179.934 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 12.0 mtp180 -88.18 16.22 6.49 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.519 0.776 . . . . 0.0 110.284 -179.993 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.539 1.149 . . . . 0.0 109.331 179.95 . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 6.1 mt-30 . . . . . 0 N--CA 1.453 -0.288 0 N-CA-C 110.281 -0.266 . . . . 0.0 110.281 . . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 14.5 t80 -103.07 -9.53 19.65 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.547 1.155 . . . . 0.0 111.033 -179.958 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -117.1 28.85 8.25 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.487 1.117 . . . . 0.0 110.342 179.951 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -126.87 5.48 6.61 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.503 1.127 . . . . 0.0 110.283 179.974 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 66.4 m-70 -112.34 -12.62 13.54 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.526 1.142 . . . . 0.0 109.646 179.937 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 49.43 57.08 9.68 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.527 1.142 . . . . 0.0 110.928 179.914 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -84.61 -9.29 58.42 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.567 0.804 . . . . 0.0 110.33 179.971 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.508 1.13 . . . . 0.0 109.255 179.985 . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 110.244 -0.28 . . . . 0.0 110.244 . . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 16' ' ' TYR . . . . . 0.459 ' CE2' ' HG3' ' A' ' 17' ' ' GLN . 16.6 p90 -87.23 -29.35 21.76 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.541 1.151 . . . . 0.0 111.074 179.911 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 17' ' ' GLN . . . . . 0.459 ' HG3' ' CE2' ' A' ' 16' ' ' TYR . 1.3 mt-30 -92.15 34.65 1.01 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.539 1.149 . . . . 0.0 110.34 179.956 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -124.74 5.6 8.14 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.467 1.104 . . . . 0.0 110.305 -179.966 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 79.7 m-70 -112.32 -12.72 13.53 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.518 1.136 . . . . 0.0 109.614 -179.992 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 64.7 37.9 94.95 Favored Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.544 1.153 . . . . 0.0 111.025 179.963 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -86.66 0.02 55.36 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.49 0.759 . . . . 0.0 110.317 -179.987 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.441 1.088 . . . . 0.0 109.336 179.996 . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 81.9 mt-30 . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 110.294 -0.261 . . . . 0.0 110.294 . . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 16.9 p90 -84.53 -29.23 26.1 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.438 1.086 . . . . 0.0 111.006 -179.989 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 1.7 tp60 -92.12 30.74 1.38 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.528 1.142 . . . . 0.0 110.329 -179.98 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -126.24 5.55 7.07 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.49 1.118 . . . . 0.0 110.319 -179.991 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 56.4 m-70 -113.58 -12.49 12.87 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.503 1.127 . . . . 0.0 109.628 -179.982 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 48.68 49.87 26.72 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.528 1.142 . . . . 0.0 111.033 -179.976 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -84.96 9.32 14.82 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.547 0.792 . . . . 0.0 110.24 -179.983 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.47 1.106 . . . . 0.0 109.331 -179.937 . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 N--CA 1.452 -0.342 0 N-CA-C 110.292 -0.262 . . . . 0.0 110.292 . . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 17.1 p90 -86.46 -29.29 22.91 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.486 1.116 . . . . 0.0 110.996 -179.991 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 1.2 tt0 -94.41 34.19 1.32 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.484 1.115 . . . . 0.0 110.284 -179.988 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 1.1 mt-30 -129.01 5.49 5.37 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.483 1.114 . . . . 0.0 110.285 180.0 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 73.0 m-70 -112.05 -13.02 13.63 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.562 1.164 . . . . 0.0 109.59 -179.969 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 40.48 39.43 1.72 Allowed Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.514 1.133 . . . . 0.0 110.952 179.981 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -78.19 -0.12 27.19 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.493 0.76 . . . . 0.0 110.321 -179.983 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.327 -0.412 0 O-C-N 124.419 1.075 . . . . 0.0 109.311 179.992 . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 2.7 pt20 . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 110.263 -0.273 . . . . 0.0 110.263 . . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 17.1 p90 -86.25 -29.28 23.23 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.51 1.131 . . . . 0.0 111.006 179.992 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 2.7 tm0? -92.1 30.59 1.4 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.428 1.08 . . . . 0.0 110.342 179.941 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -126.18 5.59 7.11 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.508 1.13 . . . . 0.0 110.232 -179.953 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 67.5 m-70 -113.46 -12.03 13.01 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.499 1.124 . . . . 0.0 109.621 179.958 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 44.68 42.8 7.72 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.556 1.16 . . . . 0.0 110.969 179.965 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -86.0 10.91 12.77 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.472 0.748 . . . . 0.0 110.319 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.445 0 O-C-N 124.49 1.119 . . . . 0.0 109.255 179.972 . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 N--CA 1.453 -0.285 0 N-CA-C 110.355 -0.239 . . . . 0.0 110.355 . . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 13.1 p90 -70.28 -29.51 66.28 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.526 1.141 . . . . 0.0 111.01 179.972 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 22.6 tp60 -91.03 32.75 0.98 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.508 1.13 . . . . 0.0 110.295 -179.972 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -130.1 5.55 4.92 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.544 1.153 . . . . 0.0 110.244 179.984 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 81.9 m-70 -109.88 -12.84 14.53 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.495 1.122 . . . . 0.0 109.552 -179.947 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 38.86 33.33 0.21 Allowed Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.542 1.151 . . . . 0.0 111.058 -179.899 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 2.5 mtt180 -77.85 0.36 24.25 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.595 0.82 . . . . 0.0 110.283 -179.973 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.523 1.139 . . . . 0.0 109.313 179.951 . . . . . . . . 0 0 . 1 . 021 nuclear orig core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 N--CA 1.453 -0.278 0 N-CA-C 110.3 -0.259 . . . . 0.0 110.3 . . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 13.1 p90 -94.21 -29.5 15.07 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.476 1.11 . . . . 0.0 111.012 179.993 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 32.8 tt0 -84.86 10.17 12.33 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.478 1.111 . . . . 0.0 110.271 179.998 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 2.5 mt-30 -100.0 5.58 45.13 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.533 1.145 . . . . 0.0 110.244 -179.975 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 92.4 m-70 -109.54 -12.63 14.66 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.458 1.098 . . . . 0.0 109.562 -179.98 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 43.39 36.65 3.19 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.524 1.14 . . . . 0.0 111.008 -179.954 . . . . . . . . 1 1 . 1 . 021 nuclear orig core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -88.38 15.26 8.04 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.482 0.754 . . . . 0.0 110.327 179.961 . . . . . . . . 2 2 . 1 . 021 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.521 1.138 . . . . 0.0 109.371 179.986 . . . . . . . . 0 0 . 1 . 022 nuclear orig core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 110.323 -0.251 . . . . 0.0 110.323 . . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 14.4 p90 -94.57 -29.41 14.9 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.484 1.115 . . . . 0.0 110.957 179.989 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 28.2 tt0 -91.01 32.2 1.03 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.451 1.094 . . . . 0.0 110.26 -179.989 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -124.77 5.53 8.12 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.505 1.128 . . . . 0.0 110.289 -179.994 . . . . . . . . 2 2 . 1 . 022 nuclear orig core ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 63.7 m-70 -113.47 -12.71 12.9 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.516 1.135 . . . . 0.0 109.618 179.991 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 61.8 41.71 99.66 Favored Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.547 1.154 . . . . 0.0 111.048 -179.969 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 2.1 mmt85 -87.64 11.63 14.62 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.464 0.743 . . . . 0.0 110.323 179.994 . . . . . . . . 1 1 . 1 . 022 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.498 1.124 . . . . 0.0 109.303 179.911 . . . . . . . . 0 0 . 1 . 023 nuclear orig core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 36.5 mm-40 . . . . . 0 N--CA 1.453 -0.287 0 N-CA-C 110.299 -0.26 . . . . 0.0 110.299 . . . . . . . . . 0 0 . 1 . 023 nuclear orig core ' A' A ' 16' ' ' TYR . . . . . 0.542 ' CE1' ' HB2' ' A' ' 17' ' ' GLN . 16.6 p90 -85.14 -29.15 25.02 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.556 1.16 . . . . 0.0 110.935 -179.959 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 17' ' ' GLN . . . . . 0.542 ' HB2' ' CE1' ' A' ' 16' ' ' TYR . 23.0 tp60 -93.26 34.73 1.12 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.55 1.156 . . . . 0.0 110.31 179.994 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -130.35 5.63 4.82 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.589 1.181 . . . . 0.0 110.291 179.97 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 90.1 m-70 -112.97 -13.98 13.06 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.527 1.142 . . . . 0.0 109.576 179.99 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 37.62 33.56 0.13 Allowed Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.516 1.135 . . . . 0.0 110.973 179.947 . . . . . . . . 1 1 . 1 . 023 nuclear orig core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -79.45 -0.07 31.51 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.449 0.735 . . . . 0.0 110.286 -179.986 . . . . . . . . 2 2 . 1 . 023 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.449 0 O-C-N 124.423 1.077 . . . . 0.0 109.259 -179.991 . . . . . . . . 0 0 . 1 . 024 nuclear orig core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 11.8 tt0 . . . . . 0 N--CA 1.454 -0.254 0 N-CA-C 110.273 -0.269 . . . . 0.0 110.273 . . . . . . . . . 0 0 . 1 . 024 nuclear orig core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 11.9 p90 -94.29 -29.65 14.94 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.43 1.081 . . . . 0.0 110.977 -179.992 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 6.6 tm0? -84.32 9.29 13.46 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.487 1.117 . . . . 0.0 110.346 -179.989 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -104.46 5.57 34.24 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.388 1.055 . . . . 0.0 110.305 179.965 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 94.8 m-70 -109.59 -11.75 14.74 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.651 1.22 . . . . 0.0 109.629 179.969 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 47.81 43.27 22.8 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.508 1.13 . . . . 0.0 110.956 179.983 . . . . . . . . 1 1 . 1 . 024 nuclear orig core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -87.94 15.62 6.99 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.517 0.774 . . . . 0.0 110.269 -179.989 . . . . . . . . 2 2 . 1 . 024 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.524 1.14 . . . . 0.0 109.355 -179.976 . . . . . . . . 0 0 . 1 . 025 nuclear orig core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.288 0 N-CA-C 110.379 -0.23 . . . . 0.0 110.379 . . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 17.6 p90 -86.03 -29.21 23.62 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.509 1.131 . . . . 0.0 110.96 -179.984 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -91.85 32.13 1.16 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.49 1.118 . . . . 0.0 110.213 -179.895 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -128.68 5.4 5.56 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.517 1.136 . . . . 0.0 110.342 -179.987 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 81.2 m-70 -112.14 -12.65 13.63 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.511 1.132 . . . . 0.0 109.674 179.975 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 44.73 41.34 7.08 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.457 1.098 . . . . 0.0 110.987 -179.987 . . . . . . . . 1 1 . 1 . 025 nuclear orig core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -86.0 8.76 19.29 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.486 0.756 . . . . 0.0 110.292 -179.996 . . . . . . . . 2 2 . 1 . 025 nuclear orig core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.444 0 O-C-N 124.502 1.126 . . . . 0.0 109.3 179.993 . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.452 -0.343 0 N-CA-C 109.383 -0.599 . . . . 0.0 109.383 . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -139.77 106.2 5.3 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.477 1.111 . . . . 0.0 109.925 -179.943 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -106.06 77.8 0.25 Allowed Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.485 1.116 . . . . 0.0 111.068 179.894 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . 0.46 ' O ' ' CB ' ' A' ' 15' ' ' GLN . . . -115.97 169.2 9.43 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.471 0.748 . . . . 0.0 109.354 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 15' ' ' GLN . . . . . 0.46 ' CB ' ' O ' ' A' ' 14' ' ' ALA . 0.0 OUTLIER 82.89 -4.67 1.3 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.52 1.138 . . . . 0.0 110.264 179.979 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 26.1 t80 -105.93 -10.1 16.79 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.491 1.12 . . . . 0.0 111.027 179.979 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -123.81 27.37 7.3 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.513 1.133 . . . . 0.0 110.295 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -127.46 5.6 6.26 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.467 1.104 . . . . 0.0 110.266 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 63.4 m-70 -113.21 -12.88 13.04 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.555 1.159 . . . . 0.0 109.639 179.972 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 46.18 55.27 7.75 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.573 1.171 . . . . 0.0 111.021 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -87.17 3.44 46.41 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.484 0.756 . . . . 0.0 110.305 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . 170.87 -60.25 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.461 1.101 . . . . 0.0 109.277 179.993 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER 52.62 74.29 0.29 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.533 1.145 . . . . 0.0 109.243 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 224' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.511 0 O-C-N 124.451 1.094 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.325 0 N-CA-C 109.319 -0.623 . . . . 0.0 109.319 . . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -132.09 110.39 10.66 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.467 1.104 . . . . 0.0 110.006 -179.984 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -171.53 78.25 0.09 OUTLIER Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.456 1.097 . . . . 0.0 111.034 179.984 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -166.69 -58.38 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.546 0.792 . . . . 0.0 109.308 -179.984 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 5.9 mt-30 -71.57 -6.04 37.81 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.472 1.107 . . . . 0.0 110.344 179.934 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 34.3 t80 -75.21 -10.45 59.48 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.443 1.089 . . . . 0.0 111.016 179.991 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 17' ' ' GLN . . . . . 0.468 ' HG3' ' CD2' ' A' ' 23' ' ' LEU . 1.3 mp0 -112.46 32.74 5.38 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.499 1.124 . . . . 0.0 110.336 179.99 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -130.36 5.61 4.81 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.502 1.126 . . . . 0.0 110.27 -179.962 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 94.8 m-70 -111.82 -12.82 13.77 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.483 1.115 . . . . 0.0 109.617 179.97 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 44.36 48.11 8.51 Favored Glycine 0 CA--C 1.529 0.958 0 O-C-N 124.516 1.135 . . . . 0.0 110.985 -179.987 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -90.87 10.12 27.57 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.459 0.741 . . . . 0.0 110.281 179.992 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -177.0 -71.53 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.419 1.074 . . . . 0.0 109.35 179.963 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . 0.468 ' CD2' ' HG3' ' A' ' 17' ' ' GLN . 5.4 mt 41.38 86.04 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.533 1.146 . . . . 0.0 109.286 179.917 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 224' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.524 1.14 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.453 -0.304 0 N-CA-C 109.339 -0.615 . . . . 0.0 109.339 . . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 6.3 p -65.33 176.69 1.3 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.464 1.103 . . . . 0.0 110.03 179.981 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 38.39 77.7 0.06 OUTLIER Glycine 0 CA--C 1.531 1.079 0 O-C-N 124.54 1.15 . . . . 0.0 111.003 179.977 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -133.81 37.18 3.27 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.573 0.807 . . . . 0.0 109.317 179.98 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 18.3 mm-40 -119.76 4.87 11.0 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.498 1.124 . . . . 0.0 110.345 179.974 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 34.0 t80 -101.9 -10.33 19.93 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.526 1.141 . . . . 0.0 110.964 -179.931 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 17' ' ' GLN . . . . . 0.406 ' NE2' HD12 ' A' ' 23' ' ' LEU . 0.0 OUTLIER -115.31 30.61 7.24 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.448 1.092 . . . . 0.0 110.264 -179.986 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -130.26 5.54 4.85 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.543 1.152 . . . . 0.0 110.338 179.972 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 77.9 m-70 -113.75 -12.85 12.71 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.52 1.137 . . . . 0.0 109.624 -179.984 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 39.44 48.74 2.98 Favored Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.544 1.153 . . . . 0.0 110.963 179.97 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -86.43 -2.06 58.11 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.502 0.766 . . . . 0.0 110.265 179.974 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . 177.78 -57.23 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.532 1.145 . . . . 0.0 109.294 179.955 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . 0.406 HD12 ' NE2' ' A' ' 17' ' ' GLN . 0.2 OUTLIER 74.45 -64.37 0.39 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.498 1.124 . . . . 0.0 109.338 -179.971 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 224' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.477 1.111 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.452 -0.351 0 N-CA-C 109.306 -0.627 . . . . 0.0 109.306 . . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -93.68 111.34 23.0 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.492 1.12 . . . . 0.0 110.015 179.985 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -42.76 -77.64 0.08 OUTLIER Glycine 0 CA--C 1.529 0.94 0 O-C-N 124.584 1.178 . . . . 0.0 111.084 179.958 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . 71.61 -63.11 0.44 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.446 0.733 . . . . 0.0 109.307 179.956 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 19.4 mt-30 -71.28 -5.79 34.92 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.47 1.106 . . . . 0.0 110.292 -179.982 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 30.6 t80 -88.72 -10.15 49.4 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.492 1.12 . . . . 0.0 111.005 179.97 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 17' ' ' GLN . . . . . 0.402 ' NE2' HD12 ' A' ' 23' ' ' LEU . 0.0 OUTLIER -107.14 25.28 11.58 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.584 1.177 . . . . 0.0 110.302 -179.938 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -123.14 5.55 9.21 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.427 1.079 . . . . 0.0 110.226 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 89.2 m-70 -113.34 -12.27 13.05 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.528 1.142 . . . . 0.0 109.601 179.987 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 52.95 43.94 61.58 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.473 1.108 . . . . 0.0 111.043 -179.954 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -89.46 10.05 24.15 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.509 0.77 . . . . 0.0 110.29 -179.982 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -175.17 -71.28 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.472 1.107 . . . . 0.0 109.33 179.926 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . 0.402 HD12 ' NE2' ' A' ' 17' ' ' GLN . 95.2 mt -83.46 124.05 30.32 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.539 1.15 . . . . 0.0 109.296 -179.957 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 224' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.461 0 O-C-N 124.484 1.115 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 1.3 tt . . . . . 0 N--CA 1.453 -0.325 0 N-CA-C 109.324 -0.621 . . . . 0.0 109.324 . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 6.0 m 66.77 168.15 0.23 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.409 1.068 . . . . 0.0 110.021 179.932 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 56.87 78.93 0.11 Allowed Glycine 0 CA--C 1.531 1.075 0 O-C-N 124.522 1.139 . . . . 0.0 110.993 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -136.46 35.43 2.72 Favored 'General case' 0 C--N 1.323 -0.549 0 O-C-N 124.547 0.792 . . . . 0.0 109.344 179.957 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -122.57 0.05 9.29 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.536 1.147 . . . . 0.0 110.221 -179.955 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 33.5 t80 -104.7 -10.29 17.59 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.459 1.099 . . . . 0.0 111.014 -179.983 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 17' ' ' GLN . . . . . 0.407 ' HG3' ' CD1' ' A' ' 23' ' ' LEU . 1.0 OUTLIER -111.26 29.59 7.67 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.529 1.143 . . . . 0.0 110.284 179.981 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -130.15 5.56 4.9 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.517 1.136 . . . . 0.0 110.271 179.987 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 82.9 m-70 -113.28 -12.04 13.11 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.493 1.121 . . . . 0.0 109.612 179.981 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 55.76 40.04 78.75 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.487 1.117 . . . . 0.0 110.954 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -89.67 19.13 4.86 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.457 0.739 . . . . 0.0 110.277 -179.966 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -166.16 -49.32 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.474 1.109 . . . . 0.0 109.255 179.972 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . 0.407 ' CD1' ' HG3' ' A' ' 17' ' ' GLN . 35.8 mt -42.37 103.74 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.491 1.119 . . . . 0.0 109.281 -179.994 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 224' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.514 1.134 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.47 ' CD2' ' C ' ' A' ' 11' ' ' LEU . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.353 0 N-CA-C 109.323 -0.621 . . . . 0.0 109.323 . . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 37.1 p -43.13 112.21 0.35 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.5 1.125 . . . . 0.0 109.986 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -109.5 76.37 0.22 Allowed Glycine 0 CA--C 1.531 1.057 0 O-C-N 124.573 1.171 . . . . 0.0 110.97 -179.978 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -115.53 -46.07 2.88 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.595 0.821 . . . . 0.0 109.271 179.983 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -98.22 -5.99 32.16 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.527 1.142 . . . . 0.0 110.266 -179.981 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 10.1 t80 -81.58 -10.15 59.51 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.512 1.133 . . . . 0.0 111.026 -179.961 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 2.8 tm0? -114.3 31.19 6.76 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.56 1.162 . . . . 0.0 110.261 179.984 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -129.74 5.55 5.07 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.509 1.131 . . . . 0.0 110.306 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 72.0 m-70 -112.96 -12.8 13.2 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.509 1.131 . . . . 0.0 109.56 -179.953 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 38.2 42.01 1.15 Allowed Glycine 0 CA--C 1.529 0.95 0 O-C-N 124.541 1.151 . . . . 0.0 111.059 179.983 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 4.4 ttt180 -79.71 -1.72 39.75 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.458 0.74 . . . . 0.0 110.26 -179.992 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -179.55 -57.37 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.454 1.096 . . . . 0.0 109.345 179.945 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 2.3 tp -91.51 138.92 31.19 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.531 1.145 . . . . 0.0 109.295 179.976 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 224' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.457 1.098 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.452 -0.342 0 N-CA-C 109.316 -0.624 . . . . 0.0 109.316 . . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER 173.54 71.22 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.567 1.167 . . . . 0.0 109.96 -179.947 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -137.07 87.28 0.23 Allowed Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.536 1.148 . . . . 0.0 111.012 179.964 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . 0.47 ' O ' ' CB ' ' A' ' 15' ' ' GLN . . . -78.38 150.92 33.05 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.47 0.747 . . . . 0.0 109.242 -179.99 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 15' ' ' GLN . . . . . 0.47 ' CB ' ' O ' ' A' ' 14' ' ' ALA . 0.1 OUTLIER 83.63 -5.65 1.15 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.549 1.155 . . . . 0.0 110.294 179.993 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 19.5 t80 -106.63 -9.42 16.54 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.45 1.094 . . . . 0.0 111.057 179.96 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -124.52 28.98 6.42 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.562 1.164 . . . . 0.0 110.296 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -127.59 5.5 6.18 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.514 1.134 . . . . 0.0 110.328 179.952 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 83.7 m-70 -113.88 -12.76 12.64 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.513 1.133 . . . . 0.0 109.558 -179.94 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 42.33 44.23 4.97 Favored Glycine 0 CA--C 1.531 1.051 0 O-C-N 124.493 1.121 . . . . 0.0 110.981 179.969 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 1.4 mtt180 -87.51 12.49 12.21 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.504 0.767 . . . . 0.0 110.31 -179.971 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . 177.26 -62.9 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.559 1.162 . . . . 0.0 109.229 -179.998 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -55.52 -62.89 1.38 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.542 1.151 . . . . 0.0 109.287 -179.991 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 224' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.45 0 O-C-N 124.474 1.109 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 1.5 mm? . . . . . 0 N--CA 1.453 -0.324 0 N-CA-C 109.349 -0.612 . . . . 0.0 109.349 . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -91.64 77.67 5.62 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.449 1.093 . . . . 0.0 110.025 179.951 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -146.98 77.78 0.25 Allowed Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.583 1.177 . . . . 0.0 110.999 179.993 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -83.42 176.42 9.1 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.532 0.784 . . . . 0.0 109.331 179.973 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 79.63 -3.13 2.08 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.517 1.136 . . . . 0.0 110.296 179.951 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 34.1 t80 -109.46 -10.61 14.88 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.425 1.078 . . . . 0.0 111.026 -179.961 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 1.2 mt-30 -125.22 23.99 7.52 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.436 1.085 . . . . 0.0 110.295 -179.976 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -126.51 5.54 6.87 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.466 1.104 . . . . 0.0 110.282 179.963 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 64.6 m-70 -113.72 -12.91 12.72 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.544 1.153 . . . . 0.0 109.623 179.945 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 20' ' ' GLY . . . . . 0.418 ' HA2' ' CD1' ' A' ' 23' ' ' LEU . . . 49.58 55.16 14.32 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.424 1.078 . . . . 0.0 111.009 -179.973 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -88.81 -1.85 58.3 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.534 0.785 . . . . 0.0 110.325 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -175.87 -69.84 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.519 1.137 . . . . 0.0 109.263 -179.923 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . 0.418 ' CD1' ' HA2' ' A' ' 20' ' ' GLY . 4.7 mp 44.3 61.99 2.18 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.559 1.162 . . . . 0.0 109.353 -179.939 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 224' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.485 1.116 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 109.29 -0.633 . . . . 0.0 109.29 . . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 80.5 p -177.13 112.69 0.09 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.457 1.098 . . . . 0.0 109.933 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . 0.416 ' O ' ' CB ' ' A' ' 14' ' ' ALA . . . -42.81 -77.34 0.09 OUTLIER Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.45 1.094 . . . . 0.0 110.96 179.962 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . 0.416 ' CB ' ' O ' ' A' ' 13' ' ' GLY . . . 79.31 -56.82 0.41 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.517 0.775 . . . . 0.0 109.225 179.977 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -81.33 -5.88 58.3 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.548 1.155 . . . . 0.0 110.352 180.0 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 36.5 t80 -95.65 -10.76 28.53 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.544 1.153 . . . . 0.0 111.005 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 11.5 mt-30 -114.31 27.24 9.63 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.49 1.119 . . . . 0.0 110.341 179.938 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -124.24 5.44 8.48 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.529 1.143 . . . . 0.0 110.319 179.978 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 78.3 m-70 -113.13 -12.79 13.1 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.434 1.084 . . . . 0.0 109.614 179.962 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 20' ' ' GLY . . . . . 0.422 ' HA2' ' CD1' ' A' ' 23' ' ' LEU . . . 50.01 48.09 39.24 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.53 1.144 . . . . 0.0 110.941 179.932 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -88.18 13.81 10.59 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.499 0.764 . . . . 0.0 110.278 -179.977 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . 177.44 -72.67 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.468 1.105 . . . . 0.0 109.262 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . 0.422 ' CD1' ' HA2' ' A' ' 20' ' ' GLY . 13.4 mt 41.69 66.58 0.67 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.374 1.046 . . . . 0.0 109.261 -179.989 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 224' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.515 0 O-C-N 124.5 1.125 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 4.0 mm? . . . . . 0 N--CA 1.452 -0.365 0 N-CA-C 109.365 -0.606 . . . . 0.0 109.365 . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 77.3 p -171.26 99.44 0.2 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.427 1.079 . . . . 0.0 109.966 -179.934 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -104.1 77.59 0.28 Allowed Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.535 1.147 . . . . 0.0 111.003 -179.979 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -128.19 -51.71 1.3 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.586 0.815 . . . . 0.0 109.251 -179.938 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 6.8 mm100 -97.58 20.52 11.69 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.496 1.123 . . . . 0.0 110.298 -179.98 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 29.2 t80 -116.64 -11.04 11.06 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.529 1.143 . . . . 0.0 110.97 -179.981 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 17' ' ' GLN . . . . . 0.459 ' HG3' ' CD1' ' A' ' 23' ' ' LEU . 0.8 OUTLIER -115.73 24.63 11.38 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 0.0 110.309 -179.993 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -129.69 5.44 5.08 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.511 1.132 . . . . 0.0 110.299 -179.98 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 85.4 m-70 -114.67 -11.25 12.36 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.48 1.112 . . . . 0.0 109.629 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 49.45 45.46 36.79 Favored Glycine 0 CA--C 1.529 0.933 0 O-C-N 124.494 1.121 . . . . 0.0 110.979 -179.937 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -90.67 24.11 2.81 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.535 0.785 . . . . 0.0 110.291 179.955 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -165.02 -63.24 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.469 1.106 . . . . 0.0 109.281 -179.984 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . 0.459 ' CD1' ' HG3' ' A' ' 17' ' ' GLN . 16.0 mt -42.35 -62.28 1.0 Allowed 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.558 1.161 . . . . 0.0 109.325 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 224' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.515 0 O-C-N 124.546 1.154 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 1.2 mp . . . . . 0 N--CA 1.452 -0.341 0 N-CA-C 109.328 -0.619 . . . . 0.0 109.328 . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 3.0 p 177.07 176.11 0.36 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.466 1.103 . . . . 0.0 110.051 -179.971 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 39.38 78.53 0.05 OUTLIER Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.555 1.159 . . . . 0.0 110.933 179.967 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -159.23 -62.34 0.07 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.485 0.756 . . . . 0.0 109.275 179.969 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 11.4 mt-30 -77.07 -4.06 42.42 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.536 1.147 . . . . 0.0 110.276 -179.98 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 36.4 t80 -102.64 -10.67 19.04 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.54 1.15 . . . . 0.0 111.001 179.979 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -106.72 28.86 7.5 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.448 1.093 . . . . 0.0 110.29 179.971 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -129.62 5.27 5.1 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.52 1.138 . . . . 0.0 110.291 -179.999 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 92.4 m-70 -113.81 -12.89 12.67 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.496 1.123 . . . . 0.0 109.611 -179.984 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 20' ' ' GLY . . . . . 0.453 ' HA2' ' CD1' ' A' ' 23' ' ' LEU . . . 38.01 43.41 1.32 Allowed Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.511 1.132 . . . . 0.0 110.994 179.977 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -87.23 14.34 7.97 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.503 0.767 . . . . 0.0 110.286 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -171.38 -72.85 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.545 1.153 . . . . 0.0 109.286 179.995 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . 0.453 ' CD1' ' HA2' ' A' ' 20' ' ' GLY . 12.9 mt 53.61 80.99 0.1 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.513 1.133 . . . . 0.0 109.292 179.992 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 224' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.524 0 O-C-N 124.488 1.118 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 4.7 mp . . . . . 0 N--CA 1.452 -0.355 0 N-CA-C 109.319 -0.623 . . . . 0.0 109.319 . . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 45.8 t 59.23 106.19 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.49 1.119 . . . . 0.0 110.021 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -106.81 77.64 0.24 Allowed Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.486 1.116 . . . . 0.0 111.009 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -177.49 -58.96 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.526 0.78 . . . . 0.0 109.255 179.988 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 27.6 mt-30 -73.8 -4.4 34.48 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.54 1.15 . . . . 0.0 110.291 -179.975 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 27.7 t80 -85.27 -12.17 53.08 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.45 1.094 . . . . 0.0 111.02 179.959 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 17' ' ' GLN . . . . . 0.497 ' OE1' ' CD2' ' A' ' 23' ' ' LEU . 50.0 mm-40 -110.84 31.08 6.28 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.418 1.073 . . . . 0.0 110.363 179.943 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -130.07 5.49 4.93 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.526 1.141 . . . . 0.0 110.297 -179.96 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 77.6 m-70 -113.75 -12.89 12.71 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.459 1.099 . . . . 0.0 109.576 -179.97 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 47.66 55.31 9.67 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.503 1.127 . . . . 0.0 111.047 -179.954 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -80.43 -1.95 43.66 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.528 0.781 . . . . 0.0 110.339 179.976 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -174.28 -67.48 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.539 1.149 . . . . 0.0 109.262 -179.965 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . 0.497 ' CD2' ' OE1' ' A' ' 17' ' ' GLN . 5.2 mt 42.89 83.23 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.552 1.157 . . . . 0.0 109.25 -179.989 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 224' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.463 1.102 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 2.3 mp . . . . . 0 N--CA 1.452 -0.335 0 N-CA-C 109.323 -0.621 . . . . 0.0 109.323 . . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -124.79 168.02 13.8 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.577 1.173 . . . . 0.0 110.024 180.0 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -79.97 68.72 3.2 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.51 1.131 . . . . 0.0 111.019 179.987 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . 0.426 ' O ' ' CB ' ' A' ' 15' ' ' GLN . . . -158.52 152.1 23.25 Favored 'General case' 0 C--N 1.327 -0.409 0 O-C-N 124.485 0.756 . . . . 0.0 109.234 -179.938 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 15' ' ' GLN . . . . . 0.426 ' CB ' ' O ' ' A' ' 14' ' ' ALA . 8.7 tt0 81.78 -4.98 1.54 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.468 1.105 . . . . 0.0 110.302 179.96 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 32.1 t80 -103.79 -10.23 18.43 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.399 1.062 . . . . 0.0 110.941 -179.947 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -115.96 21.24 13.93 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.517 1.135 . . . . 0.0 110.284 179.971 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 1.1 mt-30 -118.36 5.64 11.83 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.508 1.13 . . . . 0.0 110.26 -179.959 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 75.9 m-70 -113.04 -12.88 13.14 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.523 1.14 . . . . 0.0 109.629 179.959 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 46.34 49.37 15.04 Favored Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.433 1.083 . . . . 0.0 110.988 -179.964 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 3.3 mmt85 -89.23 18.34 5.19 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.448 0.734 . . . . 0.0 110.307 179.978 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . 177.72 -58.92 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.477 1.111 . . . . 0.0 109.274 179.956 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 1.4 mt -71.67 165.76 23.31 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.467 1.104 . . . . 0.0 109.293 179.996 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 224' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.46 1.1 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 1.8 mt . . . . . 0 N--CA 1.453 -0.319 0 N-CA-C 109.335 -0.617 . . . . 0.0 109.335 . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -85.06 170.61 12.79 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.51 1.131 . . . . 0.0 109.991 -179.988 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -79.78 68.54 3.2 Favored Glycine 0 CA--C 1.531 1.048 0 O-C-N 124.539 1.149 . . . . 0.0 110.945 -179.953 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -95.97 -59.59 1.82 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.467 0.745 . . . . 0.0 109.298 179.973 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 10.4 tt0 -71.22 -5.59 33.19 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.494 1.121 . . . . 0.0 110.292 -179.976 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 44.5 t80 -80.65 -13.16 59.27 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.453 1.095 . . . . 0.0 111.003 179.993 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 1.9 mt-30 -104.88 30.07 5.79 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.527 1.142 . . . . 0.0 110.369 179.9 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -130.02 5.48 4.95 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.492 1.12 . . . . 0.0 110.28 179.974 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 92.0 m-70 -113.68 -13.05 12.73 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.475 1.109 . . . . 0.0 109.561 179.987 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 38.62 48.04 2.32 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.432 1.083 . . . . 0.0 110.96 179.934 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 12.0 mtp180 -88.18 16.22 6.49 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.519 0.776 . . . . 0.0 110.284 -179.993 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -173.17 -78.15 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.539 1.149 . . . . 0.0 109.331 179.95 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 1.5 mt 41.45 85.3 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.571 1.169 . . . . 0.0 109.359 -179.944 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 224' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.521 1.138 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.452 -0.33 0 N-CA-C 109.271 -0.64 . . . . 0.0 109.271 . . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 15.8 m -94.47 170.2 9.65 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.484 1.115 . . . . 0.0 110.013 -179.987 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 140.69 -77.76 0.3 Allowed Glycine 0 CA--C 1.531 1.075 0 O-C-N 124.469 1.106 . . . . 0.0 110.97 -179.974 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -58.66 -50.35 74.19 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.556 0.797 . . . . 0.0 109.255 -179.988 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 6.1 mt-30 -70.83 -5.98 34.49 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.519 1.137 . . . . 0.0 110.281 -179.991 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 14.5 t80 -103.07 -9.53 19.65 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.547 1.155 . . . . 0.0 111.033 -179.958 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -117.1 28.85 8.25 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.487 1.117 . . . . 0.0 110.342 179.951 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -126.87 5.48 6.61 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.503 1.127 . . . . 0.0 110.283 179.974 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 66.4 m-70 -112.34 -12.62 13.54 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.526 1.142 . . . . 0.0 109.646 179.937 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 49.43 57.08 9.68 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.527 1.142 . . . . 0.0 110.928 179.914 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -84.61 -9.29 58.42 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.567 0.804 . . . . 0.0 110.33 179.971 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -177.86 -66.54 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.508 1.13 . . . . 0.0 109.255 179.985 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER 53.02 -178.75 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.499 1.124 . . . . 0.0 109.302 -179.97 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 224' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.518 1.136 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 4.4 mm? . . . . . 0 N--CA 1.452 -0.351 0 N-CA-C 109.318 -0.623 . . . . 0.0 109.318 . . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER 176.29 155.85 0.23 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.485 1.116 . . . . 0.0 109.983 179.94 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 108.38 -77.83 0.23 Allowed Glycine 0 CA--C 1.531 1.082 0 O-C-N 124.453 1.096 . . . . 0.0 110.944 179.989 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -83.51 53.56 2.56 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.55 0.794 . . . . 0.0 109.236 -179.906 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -115.81 -5.22 12.08 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.468 1.105 . . . . 0.0 110.244 179.999 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 16' ' ' TYR . . . . . 0.459 ' CE2' ' HG3' ' A' ' 17' ' ' GLN . 16.6 p90 -87.23 -29.35 21.76 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.541 1.151 . . . . 0.0 111.074 179.911 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 17' ' ' GLN . . . . . 0.469 ' NE2' ' CD2' ' A' ' 23' ' ' LEU . 1.3 mt-30 -92.15 34.65 1.01 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.539 1.149 . . . . 0.0 110.34 179.956 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -124.74 5.6 8.14 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.467 1.104 . . . . 0.0 110.305 -179.966 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 79.7 m-70 -112.32 -12.72 13.53 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.518 1.136 . . . . 0.0 109.614 -179.992 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 64.7 37.9 94.95 Favored Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.544 1.153 . . . . 0.0 111.025 179.963 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -86.66 0.02 55.36 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.49 0.759 . . . . 0.0 110.317 -179.987 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -143.27 -56.47 0.41 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.441 1.088 . . . . 0.0 109.336 179.996 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . 0.469 ' CD2' ' NE2' ' A' ' 17' ' ' GLN . 37.5 mt -40.64 -64.2 0.56 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.449 1.093 . . . . 0.0 109.31 179.969 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 224' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.501 1.126 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.358 0 N-CA-C 109.304 -0.628 . . . . 0.0 109.304 . . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 13.1 m 63.41 81.37 0.21 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.532 1.145 . . . . 0.0 109.976 180.0 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -168.12 78.17 0.11 Allowed Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.448 1.092 . . . . 0.0 110.999 179.94 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -114.46 51.6 0.88 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.561 0.801 . . . . 0.0 109.313 179.968 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 81.9 mt-30 -111.6 -4.46 14.75 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.529 1.143 . . . . 0.0 110.294 179.985 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 16.9 p90 -84.53 -29.23 26.1 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.438 1.086 . . . . 0.0 111.006 -179.989 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 1.7 tp60 -92.12 30.74 1.38 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.528 1.142 . . . . 0.0 110.329 -179.98 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -126.24 5.55 7.07 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.49 1.118 . . . . 0.0 110.319 -179.991 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 56.4 m-70 -113.58 -12.49 12.87 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.503 1.127 . . . . 0.0 109.628 -179.982 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 48.68 49.87 26.72 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.528 1.142 . . . . 0.0 111.033 -179.976 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -84.96 9.32 14.82 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.547 0.792 . . . . 0.0 110.24 -179.983 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . 172.73 -67.91 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.47 1.106 . . . . 0.0 109.331 -179.937 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -61.47 -66.49 0.53 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.53 1.144 . . . . 0.0 109.291 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 224' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.445 0 O-C-N 124.527 1.142 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 3.1 mm? . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 109.266 -0.642 . . . . 0.0 109.266 . . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -164.91 85.33 0.41 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.454 1.096 . . . . 0.0 110.047 -179.989 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -144.91 80.3 0.23 Allowed Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.515 1.134 . . . . 0.0 110.96 -179.964 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -136.86 59.29 1.7 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.52 0.776 . . . . 0.0 109.347 179.919 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -118.69 -5.86 10.66 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.502 1.126 . . . . 0.0 110.292 -179.931 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 17.1 p90 -86.46 -29.29 22.91 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.486 1.116 . . . . 0.0 110.996 -179.991 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 1.2 tt0 -94.41 34.19 1.32 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.484 1.115 . . . . 0.0 110.284 -179.988 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 1.1 mt-30 -129.01 5.49 5.37 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.483 1.114 . . . . 0.0 110.285 180.0 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 73.0 m-70 -112.05 -13.02 13.63 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.562 1.164 . . . . 0.0 109.59 -179.969 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 40.48 39.43 1.72 Allowed Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.514 1.133 . . . . 0.0 110.952 179.981 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -78.19 -0.12 27.19 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.493 0.76 . . . . 0.0 110.321 -179.983 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . 173.76 -57.45 0.01 OUTLIER 'General case' 0 C--N 1.327 -0.412 0 O-C-N 124.419 1.075 . . . . 0.0 109.311 179.992 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 5.2 tp -89.44 -61.82 1.61 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.513 1.133 . . . . 0.0 109.291 179.988 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 224' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.496 1.122 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.452 -0.349 0 N-CA-C 109.309 -0.626 . . . . 0.0 109.309 . . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 16.9 m -119.54 87.95 2.84 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.511 1.132 . . . . 0.0 110.051 179.99 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -173.69 77.75 0.08 OUTLIER Glycine 0 CA--C 1.529 0.954 0 O-C-N 124.56 1.162 . . . . 0.0 110.966 -179.942 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -143.14 43.88 1.55 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.44 0.729 . . . . 0.0 109.285 179.949 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 2.7 pt20 -90.61 -5.25 56.11 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.493 1.12 . . . . 0.0 110.263 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 17.1 p90 -86.25 -29.28 23.23 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.51 1.131 . . . . 0.0 111.006 179.992 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 2.7 tm0? -92.1 30.59 1.4 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.428 1.08 . . . . 0.0 110.342 179.941 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -126.18 5.59 7.11 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.508 1.13 . . . . 0.0 110.232 -179.953 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 67.5 m-70 -113.46 -12.03 13.01 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.499 1.124 . . . . 0.0 109.621 179.958 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 44.68 42.8 7.72 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.556 1.16 . . . . 0.0 110.969 179.965 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -86.0 10.91 12.77 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.472 0.748 . . . . 0.0 110.319 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -175.59 -70.58 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.49 1.119 . . . . 0.0 109.255 179.972 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 7.4 mt -72.33 -61.02 1.95 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.504 1.128 . . . . 0.0 109.303 -179.991 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 224' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.51 0 O-C-N 124.516 1.135 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 3.8 mp . . . . . 0 N--CA 1.452 -0.361 0 N-CA-C 109.292 -0.633 . . . . 0.0 109.292 . . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 61.2 p -69.35 84.35 0.39 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.458 1.099 . . . . 0.0 109.939 -179.972 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -113.65 81.43 0.29 Allowed Glycine 0 CA--C 1.529 0.958 0 O-C-N 124.539 1.149 . . . . 0.0 111.017 179.944 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -157.43 -45.76 0.07 Allowed 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.463 0.743 . . . . 0.0 109.279 -179.941 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -73.27 -3.55 27.6 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.498 1.124 . . . . 0.0 110.355 179.987 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 13.1 p90 -70.28 -29.51 66.28 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.526 1.141 . . . . 0.0 111.01 179.972 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 22.6 tp60 -91.03 32.75 0.98 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.508 1.13 . . . . 0.0 110.295 -179.972 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -130.1 5.55 4.92 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.544 1.153 . . . . 0.0 110.244 179.984 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 81.9 m-70 -109.88 -12.84 14.53 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.495 1.122 . . . . 0.0 109.552 -179.947 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 38.86 33.33 0.21 Allowed Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.542 1.151 . . . . 0.0 111.058 -179.899 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 2.5 mtt180 -77.85 0.36 24.25 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.595 0.82 . . . . 0.0 110.283 -179.973 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -168.63 -71.98 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.523 1.139 . . . . 0.0 109.313 179.951 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -59.94 123.97 18.73 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.508 1.13 . . . . 0.0 109.361 179.954 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 224' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.415 0 O-C-N 124.448 1.092 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 021 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 N--CA 1.452 -0.333 0 N-CA-C 109.306 -0.628 . . . . 0.0 109.306 . . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 1.2 m -158.15 111.94 2.49 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.515 1.135 . . . . 0.0 109.956 -179.979 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -42.01 -77.36 0.08 OUTLIER Glycine 0 CA--C 1.529 0.958 0 O-C-N 124.502 1.126 . . . . 0.0 111.009 179.984 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . 0.459 ' O ' ' CB ' ' A' ' 15' ' ' GLN . . . 73.22 170.84 0.31 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.471 0.748 . . . . 0.0 109.275 179.958 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 15' ' ' GLN . . . . . 0.459 ' CB ' ' O ' ' A' ' 14' ' ' ALA . 0.7 OUTLIER 83.47 -8.18 1.1 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.481 1.113 . . . . 0.0 110.3 179.985 . . . . . . . . 3 3 . 1 . 021 nuclear orig full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 13.1 p90 -94.21 -29.5 15.07 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.476 1.11 . . . . 0.0 111.012 179.993 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 32.8 tt0 -84.86 10.17 12.33 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.478 1.111 . . . . 0.0 110.271 179.998 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 2.5 mt-30 -100.0 5.58 45.13 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.533 1.145 . . . . 0.0 110.244 -179.975 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 92.4 m-70 -109.54 -12.63 14.66 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.458 1.098 . . . . 0.0 109.562 -179.98 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 43.39 36.65 3.19 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.524 1.14 . . . . 0.0 111.008 -179.954 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -88.38 15.26 8.04 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.482 0.754 . . . . 0.0 110.327 179.961 . . . . . . . . 2 2 . 1 . 021 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -166.67 -68.79 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.521 1.138 . . . . 0.0 109.371 179.986 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 1.2 mp -75.29 138.99 42.22 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.488 1.117 . . . . 0.0 109.294 179.974 . . . . . . . . 1 1 . 1 . 021 nuclear orig full ' A' A ' 224' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.523 0 O-C-N 124.524 1.14 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 022 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 1.4 pp . . . . . 0 N--CA 1.452 -0.342 0 N-CA-C 109.325 -0.62 . . . . 0.0 109.325 . . . . . . . . . 0 0 . 1 . 022 nuclear orig full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 3.1 m -175.44 133.66 0.3 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.602 1.189 . . . . 0.0 109.961 -179.965 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 108.91 -78.37 0.24 Allowed Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.523 1.139 . . . . 0.0 111.027 179.987 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . 0.459 ' O ' ' CB ' ' A' ' 15' ' ' GLN . . . 59.33 165.16 0.05 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.553 0.796 . . . . 0.0 109.317 179.987 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 15' ' ' GLN . . . . . 0.459 ' CB ' ' O ' ' A' ' 14' ' ' ALA . 0.7 OUTLIER 83.64 -8.48 1.06 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.555 1.16 . . . . 0.0 110.323 -179.994 . . . . . . . . 3 3 . 1 . 022 nuclear orig full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 14.4 p90 -94.57 -29.41 14.9 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.484 1.115 . . . . 0.0 110.957 179.989 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 28.2 tt0 -91.01 32.2 1.03 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.451 1.094 . . . . 0.0 110.26 -179.989 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -124.77 5.53 8.12 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.505 1.128 . . . . 0.0 110.289 -179.994 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 63.7 m-70 -113.47 -12.71 12.9 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.516 1.135 . . . . 0.0 109.618 179.991 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 61.8 41.71 99.66 Favored Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.547 1.154 . . . . 0.0 111.048 -179.969 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 2.1 mmt85 -87.64 11.63 14.62 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.464 0.743 . . . . 0.0 110.323 179.994 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -173.38 -67.2 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.498 1.124 . . . . 0.0 109.303 179.911 . . . . . . . . 1 1 . 1 . 022 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER 41.43 68.56 0.43 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.526 1.141 . . . . 0.0 109.297 179.977 . . . . . . . . 2 2 . 1 . 022 nuclear orig full ' A' A ' 224' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.528 1.143 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 023 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 1.2 mp . . . . . 0 N--CA 1.452 -0.333 0 N-CA-C 109.295 -0.631 . . . . 0.0 109.295 . . . . . . . . . 0 0 . 1 . 023 nuclear orig full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -74.78 138.42 42.61 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.475 1.109 . . . . 0.0 109.96 -179.97 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -86.11 70.49 2.99 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.525 1.141 . . . . 0.0 110.964 179.977 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -152.7 54.74 0.79 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.555 0.797 . . . . 0.0 109.229 -179.98 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 36.5 mm-40 -117.45 -5.77 11.23 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.493 1.121 . . . . 0.0 110.299 179.946 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 16' ' ' TYR . . . . . 0.542 ' CE1' ' HB2' ' A' ' 17' ' ' GLN . 16.6 p90 -85.14 -29.15 25.02 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.556 1.16 . . . . 0.0 110.935 -179.959 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 17' ' ' GLN . . . . . 0.542 ' HB2' ' CE1' ' A' ' 16' ' ' TYR . 23.0 tp60 -93.26 34.73 1.12 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.55 1.156 . . . . 0.0 110.31 179.994 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -130.35 5.63 4.82 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.589 1.181 . . . . 0.0 110.291 179.97 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 90.1 m-70 -112.97 -13.98 13.06 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.527 1.142 . . . . 0.0 109.576 179.99 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 37.62 33.56 0.13 Allowed Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.516 1.135 . . . . 0.0 110.973 179.947 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -79.45 -0.07 31.51 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.449 0.735 . . . . 0.0 110.286 -179.986 . . . . . . . . 2 2 . 1 . 023 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -166.38 -80.88 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.423 1.077 . . . . 0.0 109.259 -179.991 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 1.8 tp -45.56 138.32 4.53 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.431 1.082 . . . . 0.0 109.318 179.942 . . . . . . . . 1 1 . 1 . 023 nuclear orig full ' A' A ' 224' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.45 0 O-C-N 124.439 1.087 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 024 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 N--CA 1.452 -0.346 0 N-CA-C 109.339 -0.615 . . . . 0.0 109.339 . . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 10.1 m 60.83 -164.75 0.23 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.527 1.142 . . . . 0.0 109.962 179.975 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . 0.547 ' O ' ' CE1' ' A' ' 16' ' ' TYR . . . -80.88 69.07 3.3 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.499 1.124 . . . . 0.0 110.999 -179.982 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . 0.457 ' O ' ' CB ' ' A' ' 15' ' ' GLN . . . -111.63 177.16 4.74 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.438 0.729 . . . . 0.0 109.286 -179.981 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 15' ' ' GLN . . . . . 0.457 ' CB ' ' O ' ' A' ' 14' ' ' ALA . 11.8 tt0 83.68 -8.45 1.06 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.522 1.139 . . . . 0.0 110.273 179.965 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 16' ' ' TYR . . . . . 0.547 ' CE1' ' O ' ' A' ' 13' ' ' GLY . 11.9 p90 -94.29 -29.65 14.94 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.43 1.081 . . . . 0.0 110.977 -179.992 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 6.6 tm0? -84.32 9.29 13.46 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.487 1.117 . . . . 0.0 110.346 -179.989 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -104.46 5.57 34.24 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.388 1.055 . . . . 0.0 110.305 179.965 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 94.8 m-70 -109.59 -11.75 14.74 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.651 1.22 . . . . 0.0 109.629 179.969 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 47.81 43.27 22.8 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.508 1.13 . . . . 0.0 110.956 179.983 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -87.94 15.62 6.99 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.517 0.774 . . . . 0.0 110.269 -179.989 . . . . . . . . 2 2 . 1 . 024 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . 175.76 -69.17 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.524 1.14 . . . . 0.0 109.355 -179.976 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 6.8 mp -53.81 159.88 1.55 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.487 1.117 . . . . 0.0 109.253 -179.998 . . . . . . . . 1 1 . 1 . 024 nuclear orig full ' A' A ' 224' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.448 0 O-C-N 124.469 1.106 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 025 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.452 -0.331 0 N-CA-C 109.291 -0.633 . . . . 0.0 109.291 . . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -41.83 136.34 2.04 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.522 1.138 . . . . 0.0 109.915 179.991 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -136.82 -76.56 0.07 OUTLIER Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.493 1.12 . . . . 0.0 110.985 179.983 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 14' ' ' ALA . . . . . 0.405 ' O ' ' CD ' ' A' ' 15' ' ' GLN . . . -42.2 106.99 0.07 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.503 0.767 . . . . 0.0 109.284 -179.959 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 15' ' ' GLN . . . . . 0.405 ' CD ' ' O ' ' A' ' 14' ' ' ALA . 0.0 OUTLIER 168.31 -30.24 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.496 1.123 . . . . 0.0 110.379 179.998 . . . . . . . . 3 3 . 1 . 025 nuclear orig full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 17.6 p90 -86.03 -29.21 23.62 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.509 1.131 . . . . 0.0 110.96 -179.984 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -91.85 32.13 1.16 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.49 1.118 . . . . 0.0 110.213 -179.895 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -128.68 5.4 5.56 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.517 1.136 . . . . 0.0 110.342 -179.987 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 81.2 m-70 -112.14 -12.65 13.63 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.511 1.132 . . . . 0.0 109.674 179.975 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 44.73 41.34 7.08 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.457 1.098 . . . . 0.0 110.987 -179.987 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -86.0 8.76 19.29 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.486 0.756 . . . . 0.0 110.292 -179.996 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -163.56 -71.23 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.502 1.126 . . . . 0.0 109.3 179.993 . . . . . . . . 1 1 . 1 . 025 nuclear orig full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER 42.78 69.05 0.42 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.524 1.14 . . . . 0.0 109.323 -179.996 . . . . . . . . 2 2 . 1 . 025 nuclear orig full ' A' A ' 224' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.496 1.122 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 110.264 -0.272 . . . . 0.0 110.264 . . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 26.1 t80 -105.93 -10.1 16.79 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.491 1.12 . . . . 0.0 111.027 179.979 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -123.81 27.37 7.3 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.513 1.133 . . . . 0.0 110.295 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -127.46 5.6 6.26 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.467 1.104 . . . . 0.0 110.266 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 63.4 m-70 -113.21 -12.88 13.04 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.555 1.159 . . . . 0.0 109.639 179.972 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 46.18 55.27 7.75 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.573 1.171 . . . . 0.0 111.021 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 21' ' ' ARG . . . . . 0.589 ' O ' ' HB2' ' A' ' 22' ' ' ALA . 0.4 OUTLIER -87.17 3.44 46.41 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.484 0.756 . . . . 0.0 110.305 179.998 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 22' ' ' ALA . . . . . 0.589 ' HB2' ' O ' ' A' ' 21' ' ' ARG . . . . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.461 1.101 . . . . 0.0 109.277 179.993 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 5.9 mt-30 . . . . . 0 N--CA 1.452 -0.334 0 N-CA-C 110.344 -0.243 . . . . 0.0 110.344 . . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 34.3 t80 -75.21 -10.45 59.48 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.443 1.089 . . . . 0.0 111.016 179.991 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 1.3 mp0 -112.46 32.74 5.38 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.499 1.124 . . . . 0.0 110.336 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -130.36 5.61 4.81 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.502 1.126 . . . . 0.0 110.27 -179.962 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 94.8 m-70 -111.82 -12.82 13.77 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.483 1.115 . . . . 0.0 109.617 179.97 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 44.36 48.11 8.51 Favored Glycine 0 CA--C 1.529 0.958 0 O-C-N 124.516 1.135 . . . . 0.0 110.985 -179.987 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -90.87 10.12 27.57 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.459 0.741 . . . . 0.0 110.281 179.992 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.447 0 O-C-N 124.419 1.074 . . . . 0.0 109.35 179.963 . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 18.3 mm-40 . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 110.345 -0.243 . . . . 0.0 110.345 . . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 34.0 t80 -101.9 -10.33 19.93 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.526 1.141 . . . . 0.0 110.964 -179.931 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -115.31 30.61 7.24 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.448 1.092 . . . . 0.0 110.264 -179.986 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -130.26 5.54 4.85 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.543 1.152 . . . . 0.0 110.338 179.972 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 77.9 m-70 -113.75 -12.85 12.71 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.52 1.137 . . . . 0.0 109.624 -179.984 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 39.44 48.74 2.98 Favored Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.544 1.153 . . . . 0.0 110.963 179.97 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 21' ' ' ARG . . . . . 0.461 ' O ' ' HB2' ' A' ' 22' ' ' ALA . 0.7 OUTLIER -86.43 -2.06 58.11 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.502 0.766 . . . . 0.0 110.265 179.974 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 22' ' ' ALA . . . . . 0.461 ' HB2' ' O ' ' A' ' 21' ' ' ARG . . . . . . . . 0 C--N 1.324 -0.506 0 O-C-N 124.532 1.145 . . . . 0.0 109.294 179.955 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 19.4 mt-30 . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 110.292 -0.262 . . . . 0.0 110.292 . . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 30.6 t80 -88.72 -10.15 49.4 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.492 1.12 . . . . 0.0 111.005 179.97 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -107.14 25.28 11.58 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.584 1.177 . . . . 0.0 110.302 -179.938 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -123.14 5.55 9.21 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.427 1.079 . . . . 0.0 110.226 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 89.2 m-70 -113.34 -12.27 13.05 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.528 1.142 . . . . 0.0 109.601 179.987 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 52.95 43.94 61.58 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.473 1.108 . . . . 0.0 111.043 -179.954 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -89.46 10.05 24.15 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.509 0.77 . . . . 0.0 110.29 -179.982 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.472 1.107 . . . . 0.0 109.33 179.926 . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 N--CA 1.454 -0.244 0 N-CA-C 110.221 -0.288 . . . . 0.0 110.221 . . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 33.5 t80 -104.7 -10.29 17.59 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.459 1.099 . . . . 0.0 111.014 -179.983 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -111.26 29.59 7.67 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.529 1.143 . . . . 0.0 110.284 179.981 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -130.15 5.56 4.9 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.517 1.136 . . . . 0.0 110.271 179.987 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 82.9 m-70 -113.28 -12.04 13.11 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.493 1.121 . . . . 0.0 109.612 179.981 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 55.76 40.04 78.75 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.487 1.117 . . . . 0.0 110.954 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -89.67 19.13 4.86 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.457 0.739 . . . . 0.0 110.277 -179.966 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.453 0 O-C-N 124.474 1.109 . . . . 0.0 109.255 179.972 . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.276 0 N-CA-C 110.266 -0.272 . . . . 0.0 110.266 . . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 10.1 t80 -81.58 -10.15 59.51 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.512 1.133 . . . . 0.0 111.026 -179.961 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 2.8 tm0? -114.3 31.19 6.76 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.56 1.162 . . . . 0.0 110.261 179.984 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -129.74 5.55 5.07 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.509 1.131 . . . . 0.0 110.306 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 72.0 m-70 -112.96 -12.8 13.2 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.509 1.131 . . . . 0.0 109.56 -179.953 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 38.2 42.01 1.15 Allowed Glycine 0 CA--C 1.529 0.95 0 O-C-N 124.541 1.151 . . . . 0.0 111.059 179.983 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 21' ' ' ARG . . . . . 0.403 ' O ' ' HB2' ' A' ' 22' ' ' ALA . 4.4 ttt180 -79.71 -1.72 39.75 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.458 0.74 . . . . 0.0 110.26 -179.992 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 22' ' ' ALA . . . . . 0.403 ' HB2' ' O ' ' A' ' 21' ' ' ARG . . . . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.454 1.096 . . . . 0.0 109.345 179.945 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.454 -0.226 0 N-CA-C 110.294 -0.262 . . . . 0.0 110.294 . . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 19.5 t80 -106.63 -9.42 16.54 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.45 1.094 . . . . 0.0 111.057 179.96 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -124.52 28.98 6.42 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.562 1.164 . . . . 0.0 110.296 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -127.59 5.5 6.18 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.514 1.134 . . . . 0.0 110.328 179.952 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 83.7 m-70 -113.88 -12.76 12.64 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.513 1.133 . . . . 0.0 109.558 -179.94 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 42.33 44.23 4.97 Favored Glycine 0 CA--C 1.531 1.051 0 O-C-N 124.493 1.121 . . . . 0.0 110.981 179.969 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 21' ' ' ARG . . . . . 0.471 ' O ' ' HB2' ' A' ' 22' ' ' ALA . 1.4 mtt180 -87.51 12.49 12.21 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.504 0.767 . . . . 0.0 110.31 -179.971 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 22' ' ' ALA . . . . . 0.471 ' HB2' ' O ' ' A' ' 21' ' ' ARG . . . . . . . . 0 C--N 1.326 -0.441 0 O-C-N 124.559 1.162 . . . . 0.0 109.229 -179.998 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.332 0 N-CA-C 110.296 -0.261 . . . . 0.0 110.296 . . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 34.1 t80 -109.46 -10.61 14.88 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.425 1.078 . . . . 0.0 111.026 -179.961 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 1.2 mt-30 -125.22 23.99 7.52 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.436 1.085 . . . . 0.0 110.295 -179.976 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -126.51 5.54 6.87 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.466 1.104 . . . . 0.0 110.282 179.963 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 64.6 m-70 -113.72 -12.91 12.72 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.544 1.153 . . . . 0.0 109.623 179.945 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 49.58 55.16 14.32 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.424 1.078 . . . . 0.0 111.009 -179.973 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -88.81 -1.85 58.3 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.534 0.785 . . . . 0.0 110.325 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.519 1.137 . . . . 0.0 109.263 -179.923 . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.333 0 N-CA-C 110.352 -0.24 . . . . 0.0 110.352 . . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 36.5 t80 -95.65 -10.76 28.53 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.544 1.153 . . . . 0.0 111.005 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 11.5 mt-30 -114.31 27.24 9.63 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.49 1.119 . . . . 0.0 110.341 179.938 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -124.24 5.44 8.48 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.529 1.143 . . . . 0.0 110.319 179.978 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 78.3 m-70 -113.13 -12.79 13.1 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.434 1.084 . . . . 0.0 109.614 179.962 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 50.01 48.09 39.24 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.53 1.144 . . . . 0.0 110.941 179.932 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 21' ' ' ARG . . . . . 0.466 ' O ' ' HB2' ' A' ' 22' ' ' ALA . 0.0 OUTLIER -88.18 13.81 10.59 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.499 0.764 . . . . 0.0 110.278 -179.977 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 22' ' ' ALA . . . . . 0.466 ' HB2' ' O ' ' A' ' 21' ' ' ARG . . . . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.468 1.105 . . . . 0.0 109.262 -179.998 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 6.8 mm100 . . . . . 0 N--CA 1.454 -0.261 0 N-CA-C 110.298 -0.26 . . . . 0.0 110.298 . . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 29.2 t80 -116.64 -11.04 11.06 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.529 1.143 . . . . 0.0 110.97 -179.981 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -115.73 24.63 11.38 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 0.0 110.309 -179.993 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -129.69 5.44 5.08 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.511 1.132 . . . . 0.0 110.299 -179.98 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 85.4 m-70 -114.67 -11.25 12.36 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.48 1.112 . . . . 0.0 109.629 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 49.45 45.46 36.79 Favored Glycine 0 CA--C 1.529 0.933 0 O-C-N 124.494 1.121 . . . . 0.0 110.979 -179.937 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -90.67 24.11 2.81 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.535 0.785 . . . . 0.0 110.291 179.955 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.469 1.106 . . . . 0.0 109.281 -179.984 . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 11.4 mt-30 . . . . . 0 N--CA 1.453 -0.288 0 N-CA-C 110.276 -0.268 . . . . 0.0 110.276 . . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 36.4 t80 -102.64 -10.67 19.04 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.54 1.15 . . . . 0.0 111.001 179.979 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -106.72 28.86 7.5 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.448 1.093 . . . . 0.0 110.29 179.971 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -129.62 5.27 5.1 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.52 1.138 . . . . 0.0 110.291 -179.999 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 92.4 m-70 -113.81 -12.89 12.67 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.496 1.123 . . . . 0.0 109.611 -179.984 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 38.01 43.41 1.32 Allowed Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.511 1.132 . . . . 0.0 110.994 179.977 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -87.23 14.34 7.97 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.503 0.767 . . . . 0.0 110.286 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.545 1.153 . . . . 0.0 109.286 179.995 . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 27.6 mt-30 . . . . . 0 N--CA 1.452 -0.332 0 N-CA-C 110.291 -0.262 . . . . 0.0 110.291 . . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 27.7 t80 -85.27 -12.17 53.08 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.45 1.094 . . . . 0.0 111.02 179.959 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 50.0 mm-40 -110.84 31.08 6.28 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.418 1.073 . . . . 0.0 110.363 179.943 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -130.07 5.49 4.93 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.526 1.141 . . . . 0.0 110.297 -179.96 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 77.6 m-70 -113.75 -12.89 12.71 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.459 1.099 . . . . 0.0 109.576 -179.97 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 47.66 55.31 9.67 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.503 1.127 . . . . 0.0 111.047 -179.954 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -80.43 -1.95 43.66 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.528 0.781 . . . . 0.0 110.339 179.976 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.539 1.149 . . . . 0.0 109.262 -179.965 . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 8.7 tt0 . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 110.302 -0.259 . . . . 0.0 110.302 . . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 32.1 t80 -103.79 -10.23 18.43 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.399 1.062 . . . . 0.0 110.941 -179.947 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -115.96 21.24 13.93 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.517 1.135 . . . . 0.0 110.284 179.971 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 1.1 mt-30 -118.36 5.64 11.83 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.508 1.13 . . . . 0.0 110.26 -179.959 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 75.9 m-70 -113.04 -12.88 13.14 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.523 1.14 . . . . 0.0 109.629 179.959 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 46.34 49.37 15.04 Favored Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.433 1.083 . . . . 0.0 110.988 -179.964 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 21' ' ' ARG . . . . . 0.456 ' O ' ' HB2' ' A' ' 22' ' ' ALA . 3.3 mmt85 -89.23 18.34 5.19 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.448 0.734 . . . . 0.0 110.307 179.978 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 22' ' ' ALA . . . . . 0.456 ' HB2' ' O ' ' A' ' 21' ' ' ARG . . . . . . . . 0 C--N 1.326 -0.434 0 O-C-N 124.477 1.111 . . . . 0.0 109.274 179.956 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 10.4 tt0 . . . . . 0 N--CA 1.452 -0.328 0 N-CA-C 110.292 -0.262 . . . . 0.0 110.292 . . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 44.5 t80 -80.65 -13.16 59.27 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.453 1.095 . . . . 0.0 111.003 179.993 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 1.9 mt-30 -104.88 30.07 5.79 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.527 1.142 . . . . 0.0 110.369 179.9 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -130.02 5.48 4.95 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.492 1.12 . . . . 0.0 110.28 179.974 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 92.0 m-70 -113.68 -13.05 12.73 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.475 1.109 . . . . 0.0 109.561 179.987 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 38.62 48.04 2.32 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.432 1.083 . . . . 0.0 110.96 179.934 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 12.0 mtp180 -88.18 16.22 6.49 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.519 0.776 . . . . 0.0 110.284 -179.993 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.539 1.149 . . . . 0.0 109.331 179.95 . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 6.1 mt-30 . . . . . 0 N--CA 1.453 -0.288 0 N-CA-C 110.281 -0.266 . . . . 0.0 110.281 . . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 14.5 t80 -103.07 -9.53 19.65 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.547 1.155 . . . . 0.0 111.033 -179.958 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -117.1 28.85 8.25 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.487 1.117 . . . . 0.0 110.342 179.951 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -126.87 5.48 6.61 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.503 1.127 . . . . 0.0 110.283 179.974 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 66.4 m-70 -112.34 -12.62 13.54 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.526 1.142 . . . . 0.0 109.646 179.937 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 49.43 57.08 9.68 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.527 1.142 . . . . 0.0 110.928 179.914 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -84.61 -9.29 58.42 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.567 0.804 . . . . 0.0 110.33 179.971 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.508 1.13 . . . . 0.0 109.255 179.985 . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 110.244 -0.28 . . . . 0.0 110.244 . . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 16' ' ' TYR . . . . . 0.46 ' CE2' ' HG3' ' A' ' 17' ' ' GLN . 16.6 p90 -87.23 -29.35 21.76 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.541 1.151 . . . . 0.0 111.074 179.911 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 17' ' ' GLN . . . . . 0.46 ' HG3' ' CE2' ' A' ' 16' ' ' TYR . 1.3 mt-30 -92.15 34.65 1.01 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.539 1.149 . . . . 0.0 110.34 179.956 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -124.74 5.6 8.14 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.467 1.104 . . . . 0.0 110.305 -179.966 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 79.7 m-70 -112.32 -12.72 13.53 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.518 1.136 . . . . 0.0 109.614 -179.992 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 64.7 37.9 94.95 Favored Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.544 1.153 . . . . 0.0 111.025 179.963 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -86.66 0.02 55.36 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.49 0.759 . . . . 0.0 110.317 -179.987 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.441 1.088 . . . . 0.0 109.336 179.996 . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 81.9 mt-30 . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 110.294 -0.261 . . . . 0.0 110.294 . . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 16.9 p90 -84.53 -29.23 26.1 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.438 1.086 . . . . 0.0 111.006 -179.989 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 1.7 tp60 -92.12 30.74 1.38 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.528 1.142 . . . . 0.0 110.329 -179.98 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -126.24 5.55 7.07 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.49 1.118 . . . . 0.0 110.319 -179.991 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 56.4 m-70 -113.58 -12.49 12.87 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.503 1.127 . . . . 0.0 109.628 -179.982 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 48.68 49.87 26.72 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.528 1.142 . . . . 0.0 111.033 -179.976 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 21' ' ' ARG . . . . . 0.547 ' O ' ' HB2' ' A' ' 22' ' ' ALA . 0.0 OUTLIER -84.96 9.32 14.82 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.547 0.792 . . . . 0.0 110.24 -179.983 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 22' ' ' ALA . . . . . 0.547 ' HB2' ' O ' ' A' ' 21' ' ' ARG . . . . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.47 1.106 . . . . 0.0 109.331 -179.937 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 N--CA 1.452 -0.342 0 N-CA-C 110.292 -0.262 . . . . 0.0 110.292 . . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 17.1 p90 -86.46 -29.29 22.91 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.486 1.116 . . . . 0.0 110.996 -179.991 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 1.2 tt0 -94.41 34.19 1.32 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.484 1.115 . . . . 0.0 110.284 -179.988 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 1.1 mt-30 -129.01 5.49 5.37 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.483 1.114 . . . . 0.0 110.285 180.0 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 73.0 m-70 -112.05 -13.02 13.63 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.562 1.164 . . . . 0.0 109.59 -179.969 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 40.48 39.43 1.72 Allowed Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.514 1.133 . . . . 0.0 110.952 179.981 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 21' ' ' ARG . . . . . 0.541 ' O ' ' HB2' ' A' ' 22' ' ' ALA . 0.2 OUTLIER -78.19 -0.12 27.19 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.493 0.76 . . . . 0.0 110.321 -179.983 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 22' ' ' ALA . . . . . 0.541 ' HB2' ' O ' ' A' ' 21' ' ' ARG . . . . . . . . 0 C--N 1.327 -0.412 0 O-C-N 124.419 1.075 . . . . 0.0 109.311 179.992 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 2.7 pt20 . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 110.263 -0.273 . . . . 0.0 110.263 . . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 17.1 p90 -86.25 -29.28 23.23 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.51 1.131 . . . . 0.0 111.006 179.992 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 2.7 tm0? -92.1 30.59 1.4 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.428 1.08 . . . . 0.0 110.342 179.941 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -126.18 5.59 7.11 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.508 1.13 . . . . 0.0 110.232 -179.953 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 67.5 m-70 -113.46 -12.03 13.01 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.499 1.124 . . . . 0.0 109.621 179.958 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 44.68 42.8 7.72 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.556 1.16 . . . . 0.0 110.969 179.965 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -86.0 10.91 12.77 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.472 0.748 . . . . 0.0 110.319 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.445 0 O-C-N 124.49 1.119 . . . . 0.0 109.255 179.972 . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 N--CA 1.453 -0.285 0 N-CA-C 110.355 -0.239 . . . . 0.0 110.355 . . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 13.1 p90 -70.28 -29.51 66.28 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.526 1.141 . . . . 0.0 111.01 179.972 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 22.6 tp60 -91.03 32.75 0.98 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.508 1.13 . . . . 0.0 110.295 -179.972 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -130.1 5.55 4.92 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.544 1.153 . . . . 0.0 110.244 179.984 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 81.9 m-70 -109.88 -12.84 14.53 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.495 1.122 . . . . 0.0 109.552 -179.947 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 38.86 33.33 0.21 Allowed Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.542 1.151 . . . . 0.0 111.058 -179.899 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 2.5 mtt180 -77.85 0.36 24.25 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.595 0.82 . . . . 0.0 110.283 -179.973 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.523 1.139 . . . . 0.0 109.313 179.951 . . . . . . . . 0 0 . 1 . 021 nuclear build core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 N--CA 1.453 -0.278 0 N-CA-C 110.3 -0.259 . . . . 0.0 110.3 . . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 13.1 p90 -94.21 -29.5 15.07 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.476 1.11 . . . . 0.0 111.012 179.993 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 32.8 tt0 -84.86 10.17 12.33 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.478 1.111 . . . . 0.0 110.271 179.998 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 2.5 mt-30 -100.0 5.58 45.13 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.533 1.145 . . . . 0.0 110.244 -179.975 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 92.4 m-70 -109.54 -12.63 14.66 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.458 1.098 . . . . 0.0 109.562 -179.98 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 43.39 36.65 3.19 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.524 1.14 . . . . 0.0 111.008 -179.954 . . . . . . . . 1 1 . 1 . 021 nuclear build core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -88.38 15.26 8.04 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.482 0.754 . . . . 0.0 110.327 179.961 . . . . . . . . 2 2 . 1 . 021 nuclear build core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.521 1.138 . . . . 0.0 109.371 179.986 . . . . . . . . 0 0 . 1 . 022 nuclear build core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 110.323 -0.251 . . . . 0.0 110.323 . . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 14.4 p90 -94.57 -29.41 14.9 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.484 1.115 . . . . 0.0 110.957 179.989 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 28.2 tt0 -91.01 32.2 1.03 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.451 1.094 . . . . 0.0 110.26 -179.989 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -124.77 5.53 8.12 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.505 1.128 . . . . 0.0 110.289 -179.994 . . . . . . . . 2 2 . 1 . 022 nuclear build core ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 63.7 m-70 -113.47 -12.71 12.9 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.516 1.135 . . . . 0.0 109.618 179.991 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 61.8 41.71 99.66 Favored Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.547 1.154 . . . . 0.0 111.048 -179.969 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 2.1 mmt85 -87.64 11.63 14.62 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.464 0.743 . . . . 0.0 110.323 179.994 . . . . . . . . 1 1 . 1 . 022 nuclear build core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.498 1.124 . . . . 0.0 109.303 179.911 . . . . . . . . 0 0 . 1 . 023 nuclear build core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 36.5 mm-40 . . . . . 0 N--CA 1.453 -0.287 0 N-CA-C 110.299 -0.26 . . . . 0.0 110.299 . . . . . . . . . 0 0 . 1 . 023 nuclear build core ' A' A ' 16' ' ' TYR . . . . . 0.542 ' CE1' ' HB2' ' A' ' 17' ' ' GLN . 16.6 p90 -85.14 -29.15 25.02 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.556 1.16 . . . . 0.0 110.935 -179.959 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 17' ' ' GLN . . . . . 0.542 ' HB2' ' CE1' ' A' ' 16' ' ' TYR . 6.2 tp-100 -93.26 34.73 1.12 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.55 1.156 . . . . 0.0 110.31 179.994 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -130.35 5.63 4.82 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.589 1.181 . . . . 0.0 110.291 179.97 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 90.1 m-70 -112.97 -13.98 13.06 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.527 1.142 . . . . 0.0 109.576 179.99 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 37.62 33.56 0.13 Allowed Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.516 1.135 . . . . 0.0 110.973 179.947 . . . . . . . . 1 1 . 1 . 023 nuclear build core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -79.45 -0.07 31.51 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.449 0.735 . . . . 0.0 110.286 -179.986 . . . . . . . . 2 2 . 1 . 023 nuclear build core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.449 0 O-C-N 124.423 1.077 . . . . 0.0 109.259 -179.991 . . . . . . . . 0 0 . 1 . 024 nuclear build core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 11.8 tt0 . . . . . 0 N--CA 1.454 -0.254 0 N-CA-C 110.273 -0.269 . . . . 0.0 110.273 . . . . . . . . . 0 0 . 1 . 024 nuclear build core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 11.9 p90 -94.29 -29.65 14.94 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.43 1.081 . . . . 0.0 110.977 -179.992 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 6.6 tm0? -84.32 9.29 13.46 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.487 1.117 . . . . 0.0 110.346 -179.989 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -104.46 5.57 34.24 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.388 1.055 . . . . 0.0 110.305 179.965 . . . . . . . . 2 2 . 1 . 024 nuclear build core ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 74.3 m80 -109.59 -11.75 14.74 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.651 1.22 . . . . 0.0 109.629 179.969 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 47.81 43.27 22.8 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.508 1.13 . . . . 0.0 110.956 179.983 . . . . . . . . 1 1 . 1 . 024 nuclear build core ' A' A ' 21' ' ' ARG . . . . . 0.494 ' O ' ' HB2' ' A' ' 22' ' ' ALA . 0.0 OUTLIER -87.94 15.62 6.99 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.517 0.774 . . . . 0.0 110.269 -179.989 . . . . . . . . 3 3 . 1 . 024 nuclear build core ' A' A ' 22' ' ' ALA . . . . . 0.494 ' HB2' ' O ' ' A' ' 21' ' ' ARG . . . . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.524 1.14 . . . . 0.0 109.355 -179.976 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.288 0 N-CA-C 110.379 -0.23 . . . . 0.0 110.379 . . . . . . . . . 1 1 . 1 . 025 nuclear build core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 17.6 p90 -86.03 -29.21 23.62 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.509 1.131 . . . . 0.0 110.96 -179.984 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -91.85 32.13 1.16 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.49 1.118 . . . . 0.0 110.213 -179.895 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -128.68 5.4 5.56 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.517 1.136 . . . . 0.0 110.342 -179.987 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 81.2 m-70 -112.14 -12.65 13.63 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.511 1.132 . . . . 0.0 109.674 179.975 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 44.73 41.34 7.08 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.457 1.098 . . . . 0.0 110.987 -179.987 . . . . . . . . 1 1 . 1 . 025 nuclear build core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -86.0 8.76 19.29 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.486 0.756 . . . . 0.0 110.292 -179.996 . . . . . . . . 2 2 . 1 . 025 nuclear build core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.444 0 O-C-N 124.502 1.126 . . . . 0.0 109.3 179.993 . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.452 -0.343 0 N-CA-C 109.383 -0.599 . . . . 0.0 109.383 . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -139.77 106.2 5.3 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.477 1.111 . . . . 0.0 109.925 -179.943 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -106.06 77.8 0.25 Allowed Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.485 1.116 . . . . 0.0 111.068 179.894 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 14' ' ' ALA . . . . . 0.46 ' O ' ' CB ' ' A' ' 15' ' ' GLN . . . -115.97 169.2 9.43 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.471 0.748 . . . . 0.0 109.354 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 15' ' ' GLN . . . . . 0.46 ' CB ' ' O ' ' A' ' 14' ' ' ALA . 0.0 OUTLIER 82.89 -4.67 1.3 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.52 1.138 . . . . 0.0 110.264 179.979 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 26.1 t80 -105.93 -10.1 16.79 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.491 1.12 . . . . 0.0 111.027 179.979 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 17' ' ' GLN . . . . . 0.415 ' CG ' HD21 ' A' ' 23' ' ' LEU . 0.0 OUTLIER -123.81 27.37 7.3 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.513 1.133 . . . . 0.0 110.295 -179.979 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -127.46 5.6 6.26 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.467 1.104 . . . . 0.0 110.266 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 63.4 m-70 -113.21 -12.88 13.04 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.555 1.159 . . . . 0.0 109.639 179.972 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 46.18 55.27 7.75 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.573 1.171 . . . . 0.0 111.021 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 21' ' ' ARG . . . . . 0.589 ' O ' ' HB2' ' A' ' 22' ' ' ALA . 0.4 OUTLIER -87.17 3.44 46.41 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.484 0.756 . . . . 0.0 110.305 179.998 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 22' ' ' ALA . . . . . 0.589 ' HB2' ' O ' ' A' ' 21' ' ' ARG . . . 170.87 -60.25 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.461 1.101 . . . . 0.0 109.277 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 23' ' ' LEU . . . . . 0.415 HD21 ' CG ' ' A' ' 17' ' ' GLN . 0.3 OUTLIER 52.62 74.29 0.29 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.533 1.145 . . . . 0.0 109.243 -179.998 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 224' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.511 0 O-C-N 124.451 1.094 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.325 0 N-CA-C 109.319 -0.623 . . . . 0.0 109.319 . . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -132.09 110.39 10.66 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.467 1.104 . . . . 0.0 110.006 -179.984 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -171.53 78.25 0.09 OUTLIER Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.456 1.097 . . . . 0.0 111.034 179.984 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -166.69 -58.38 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.546 0.792 . . . . 0.0 109.308 -179.984 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 5.9 mt-30 -71.57 -6.04 37.81 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.472 1.107 . . . . 0.0 110.344 179.934 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 34.3 t80 -75.21 -10.45 59.48 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.443 1.089 . . . . 0.0 111.016 179.991 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 17' ' ' GLN . . . . . 0.777 ' HG3' HD21 ' A' ' 23' ' ' LEU . 1.3 mp0 -112.46 32.74 5.38 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.499 1.124 . . . . 0.0 110.336 179.99 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -130.36 5.61 4.81 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.502 1.126 . . . . 0.0 110.27 -179.962 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 94.8 m-70 -111.82 -12.82 13.77 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.483 1.115 . . . . 0.0 109.617 179.97 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 44.36 48.11 8.51 Favored Glycine 0 CA--C 1.529 0.958 0 O-C-N 124.516 1.135 . . . . 0.0 110.985 -179.987 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -90.87 10.12 27.57 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.459 0.741 . . . . 0.0 110.281 179.992 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -177.0 -71.53 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.419 1.074 . . . . 0.0 109.35 179.963 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 23' ' ' LEU . . . . . 0.777 HD21 ' HG3' ' A' ' 17' ' ' GLN . 5.4 mt 41.38 86.04 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.533 1.146 . . . . 0.0 109.286 179.917 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 224' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.524 1.14 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.453 -0.304 0 N-CA-C 109.339 -0.615 . . . . 0.0 109.339 . . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 6.3 p -65.33 176.69 1.3 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.464 1.103 . . . . 0.0 110.03 179.981 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 38.39 77.7 0.06 OUTLIER Glycine 0 CA--C 1.531 1.079 0 O-C-N 124.54 1.15 . . . . 0.0 111.003 179.977 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -133.81 37.18 3.27 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.573 0.807 . . . . 0.0 109.317 179.98 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 18.3 mm-40 -119.76 4.87 11.0 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.498 1.124 . . . . 0.0 110.345 179.974 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 34.0 t80 -101.9 -10.33 19.93 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.526 1.141 . . . . 0.0 110.964 -179.931 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -115.31 30.61 7.24 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.448 1.092 . . . . 0.0 110.264 -179.986 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -130.26 5.54 4.85 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.543 1.152 . . . . 0.0 110.338 179.972 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 77.9 m-70 -113.75 -12.85 12.71 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.52 1.137 . . . . 0.0 109.624 -179.984 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 39.44 48.74 2.98 Favored Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.544 1.153 . . . . 0.0 110.963 179.97 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 21' ' ' ARG . . . . . 0.461 ' O ' ' HB2' ' A' ' 22' ' ' ALA . 0.7 OUTLIER -86.43 -2.06 58.11 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.502 0.766 . . . . 0.0 110.265 179.974 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 22' ' ' ALA . . . . . 0.461 ' HB2' ' O ' ' A' ' 21' ' ' ARG . . . 177.78 -57.23 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.532 1.145 . . . . 0.0 109.294 179.955 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER 74.45 -64.37 0.39 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.498 1.124 . . . . 0.0 109.338 -179.971 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 224' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.477 1.111 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.452 -0.351 0 N-CA-C 109.306 -0.627 . . . . 0.0 109.306 . . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -93.68 111.34 23.0 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.492 1.12 . . . . 0.0 110.015 179.985 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 13' ' ' GLY . . . . . 0.497 ' O ' ' HB3' ' A' ' 14' ' ' ALA . . . -42.76 -77.64 0.08 OUTLIER Glycine 0 CA--C 1.529 0.94 0 O-C-N 124.584 1.178 . . . . 0.0 111.084 179.958 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 14' ' ' ALA . . . . . 0.497 ' HB3' ' O ' ' A' ' 13' ' ' GLY . . . 71.61 -63.11 0.44 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.446 0.733 . . . . 0.0 109.307 179.956 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 19.4 mt-30 -71.28 -5.79 34.92 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.47 1.106 . . . . 0.0 110.292 -179.982 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 30.6 t80 -88.72 -10.15 49.4 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.492 1.12 . . . . 0.0 111.005 179.97 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 17' ' ' GLN . . . . . 0.44 ' OE1' HD12 ' A' ' 23' ' ' LEU . 0.0 OUTLIER -107.14 25.28 11.58 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.584 1.177 . . . . 0.0 110.302 -179.938 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -123.14 5.55 9.21 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.427 1.079 . . . . 0.0 110.226 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 89.2 m-70 -113.34 -12.27 13.05 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.528 1.142 . . . . 0.0 109.601 179.987 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 52.95 43.94 61.58 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.473 1.108 . . . . 0.0 111.043 -179.954 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -89.46 10.05 24.15 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.509 0.77 . . . . 0.0 110.29 -179.982 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -175.17 -71.28 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.472 1.107 . . . . 0.0 109.33 179.926 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 23' ' ' LEU . . . . . 0.44 HD12 ' OE1' ' A' ' 17' ' ' GLN . 95.2 mt -83.46 124.05 30.32 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.539 1.15 . . . . 0.0 109.296 -179.957 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 224' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.461 0 O-C-N 124.484 1.115 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 1.3 tt . . . . . 0 N--CA 1.453 -0.325 0 N-CA-C 109.324 -0.621 . . . . 0.0 109.324 . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 6.0 m 66.77 168.15 0.23 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.409 1.068 . . . . 0.0 110.021 179.932 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 56.87 78.93 0.11 Allowed Glycine 0 CA--C 1.531 1.075 0 O-C-N 124.522 1.139 . . . . 0.0 110.993 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -136.46 35.43 2.72 Favored 'General case' 0 C--N 1.323 -0.549 0 O-C-N 124.547 0.792 . . . . 0.0 109.344 179.957 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -122.57 0.05 9.29 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.536 1.147 . . . . 0.0 110.221 -179.955 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 33.5 t80 -104.7 -10.29 17.59 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.459 1.099 . . . . 0.0 111.014 -179.983 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 17' ' ' GLN . . . . . 0.795 ' HG3' HD11 ' A' ' 23' ' ' LEU . 1.0 OUTLIER -111.26 29.59 7.67 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.529 1.143 . . . . 0.0 110.284 179.981 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -130.15 5.56 4.9 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.517 1.136 . . . . 0.0 110.271 179.987 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 82.9 m-70 -113.28 -12.04 13.11 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.493 1.121 . . . . 0.0 109.612 179.981 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 55.76 40.04 78.75 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.487 1.117 . . . . 0.0 110.954 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -89.67 19.13 4.86 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.457 0.739 . . . . 0.0 110.277 -179.966 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -166.16 -49.32 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.474 1.109 . . . . 0.0 109.255 179.972 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 23' ' ' LEU . . . . . 0.795 HD11 ' HG3' ' A' ' 17' ' ' GLN . 35.8 mt -42.37 103.74 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.491 1.119 . . . . 0.0 109.281 -179.994 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 224' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.514 1.134 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.47 ' CD2' ' C ' ' A' ' 11' ' ' LEU . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.353 0 N-CA-C 109.323 -0.621 . . . . 0.0 109.323 . . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 37.1 p -43.13 112.21 0.35 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.5 1.125 . . . . 0.0 109.986 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -109.5 76.37 0.22 Allowed Glycine 0 CA--C 1.531 1.057 0 O-C-N 124.573 1.171 . . . . 0.0 110.97 -179.978 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -115.53 -46.07 2.88 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.595 0.821 . . . . 0.0 109.271 179.983 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -98.22 -5.99 32.16 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.527 1.142 . . . . 0.0 110.266 -179.981 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 10.1 t80 -81.58 -10.15 59.51 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.512 1.133 . . . . 0.0 111.026 -179.961 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 2.8 tm0? -114.3 31.19 6.76 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.56 1.162 . . . . 0.0 110.261 179.984 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -129.74 5.55 5.07 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.509 1.131 . . . . 0.0 110.306 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 72.0 m-70 -112.96 -12.8 13.2 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.509 1.131 . . . . 0.0 109.56 -179.953 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 38.2 42.01 1.15 Allowed Glycine 0 CA--C 1.529 0.95 0 O-C-N 124.541 1.151 . . . . 0.0 111.059 179.983 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 21' ' ' ARG . . . . . 0.403 ' O ' ' HB2' ' A' ' 22' ' ' ALA . 4.4 ttt180 -79.71 -1.72 39.75 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.458 0.74 . . . . 0.0 110.26 -179.992 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 22' ' ' ALA . . . . . 0.403 ' HB2' ' O ' ' A' ' 21' ' ' ARG . . . -179.55 -57.37 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.454 1.096 . . . . 0.0 109.345 179.945 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 2.3 tp -91.51 138.92 31.19 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.531 1.145 . . . . 0.0 109.295 179.976 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 224' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.457 1.098 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.452 -0.342 0 N-CA-C 109.316 -0.624 . . . . 0.0 109.316 . . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER 173.54 71.22 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.567 1.167 . . . . 0.0 109.96 -179.947 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -137.07 87.28 0.23 Allowed Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.536 1.148 . . . . 0.0 111.012 179.964 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 14' ' ' ALA . . . . . 0.47 ' O ' ' CB ' ' A' ' 15' ' ' GLN . . . -78.38 150.92 33.05 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.47 0.747 . . . . 0.0 109.242 -179.99 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 15' ' ' GLN . . . . . 0.47 ' CB ' ' O ' ' A' ' 14' ' ' ALA . 0.1 OUTLIER 83.63 -5.65 1.15 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.549 1.155 . . . . 0.0 110.294 179.993 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 19.5 t80 -106.63 -9.42 16.54 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.45 1.094 . . . . 0.0 111.057 179.96 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -124.52 28.98 6.42 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.562 1.164 . . . . 0.0 110.296 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -127.59 5.5 6.18 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.514 1.134 . . . . 0.0 110.328 179.952 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 83.7 m-70 -113.88 -12.76 12.64 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.513 1.133 . . . . 0.0 109.558 -179.94 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 42.33 44.23 4.97 Favored Glycine 0 CA--C 1.531 1.051 0 O-C-N 124.493 1.121 . . . . 0.0 110.981 179.969 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 21' ' ' ARG . . . . . 0.471 ' O ' ' HB2' ' A' ' 22' ' ' ALA . 1.4 mtt180 -87.51 12.49 12.21 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.504 0.767 . . . . 0.0 110.31 -179.971 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 22' ' ' ALA . . . . . 0.471 ' HB2' ' O ' ' A' ' 21' ' ' ARG . . . 177.26 -62.9 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.559 1.162 . . . . 0.0 109.229 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -55.52 -62.89 1.38 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.542 1.151 . . . . 0.0 109.287 -179.991 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 224' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.45 0 O-C-N 124.474 1.109 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 1.5 mm? . . . . . 0 N--CA 1.453 -0.324 0 N-CA-C 109.349 -0.612 . . . . 0.0 109.349 . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -91.64 77.67 5.62 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.449 1.093 . . . . 0.0 110.025 179.951 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -146.98 77.78 0.25 Allowed Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.583 1.177 . . . . 0.0 110.999 179.993 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -83.42 176.42 9.1 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.532 0.784 . . . . 0.0 109.331 179.973 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 79.63 -3.13 2.08 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.517 1.136 . . . . 0.0 110.296 179.951 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 34.1 t80 -109.46 -10.61 14.88 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.425 1.078 . . . . 0.0 111.026 -179.961 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 17' ' ' GLN . . . . . 0.539 ' HA ' HD11 ' A' ' 23' ' ' LEU . 1.2 mt-30 -125.22 23.99 7.52 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.436 1.085 . . . . 0.0 110.295 -179.976 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -126.51 5.54 6.87 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.466 1.104 . . . . 0.0 110.282 179.963 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 64.6 m-70 -113.72 -12.91 12.72 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.544 1.153 . . . . 0.0 109.623 179.945 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 20' ' ' GLY . . . . . 0.922 ' HA2' HD13 ' A' ' 23' ' ' LEU . . . 49.58 55.16 14.32 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.424 1.078 . . . . 0.0 111.009 -179.973 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -88.81 -1.85 58.3 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.534 0.785 . . . . 0.0 110.325 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -175.87 -69.84 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.519 1.137 . . . . 0.0 109.263 -179.923 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 23' ' ' LEU . . . . . 0.922 HD13 ' HA2' ' A' ' 20' ' ' GLY . 4.7 mp 44.3 61.99 2.18 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.559 1.162 . . . . 0.0 109.353 -179.939 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 224' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.485 1.116 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 109.29 -0.633 . . . . 0.0 109.29 . . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 80.5 p -177.13 112.69 0.09 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.457 1.098 . . . . 0.0 109.933 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 13' ' ' GLY . . . . . 0.634 ' O ' ' HB3' ' A' ' 14' ' ' ALA . . . -42.81 -77.34 0.09 OUTLIER Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.45 1.094 . . . . 0.0 110.96 179.962 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 14' ' ' ALA . . . . . 0.634 ' HB3' ' O ' ' A' ' 13' ' ' GLY . . . 79.31 -56.82 0.41 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.517 0.775 . . . . 0.0 109.225 179.977 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -81.33 -5.88 58.3 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.548 1.155 . . . . 0.0 110.352 180.0 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 36.5 t80 -95.65 -10.76 28.53 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.544 1.153 . . . . 0.0 111.005 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 11.5 mt-30 -114.31 27.24 9.63 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.49 1.119 . . . . 0.0 110.341 179.938 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -124.24 5.44 8.48 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.529 1.143 . . . . 0.0 110.319 179.978 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 78.3 m-70 -113.13 -12.79 13.1 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.434 1.084 . . . . 0.0 109.614 179.962 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 20' ' ' GLY . . . . . 0.856 ' HA2' HD12 ' A' ' 23' ' ' LEU . . . 50.01 48.09 39.24 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.53 1.144 . . . . 0.0 110.941 179.932 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 21' ' ' ARG . . . . . 0.466 ' O ' ' HB2' ' A' ' 22' ' ' ALA . 0.0 OUTLIER -88.18 13.81 10.59 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.499 0.764 . . . . 0.0 110.278 -179.977 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 22' ' ' ALA . . . . . 0.466 ' HB2' ' O ' ' A' ' 21' ' ' ARG . . . 177.44 -72.67 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.468 1.105 . . . . 0.0 109.262 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 23' ' ' LEU . . . . . 0.856 HD12 ' HA2' ' A' ' 20' ' ' GLY . 13.4 mt 41.69 66.58 0.67 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.374 1.046 . . . . 0.0 109.261 -179.989 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 224' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.515 0 O-C-N 124.5 1.125 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 4.0 mm? . . . . . 0 N--CA 1.452 -0.365 0 N-CA-C 109.365 -0.606 . . . . 0.0 109.365 . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 77.3 p -171.26 99.44 0.2 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.427 1.079 . . . . 0.0 109.966 -179.934 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -104.1 77.59 0.28 Allowed Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.535 1.147 . . . . 0.0 111.003 -179.979 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -128.19 -51.71 1.3 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.586 0.815 . . . . 0.0 109.251 -179.938 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 6.8 mm100 -97.58 20.52 11.69 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.496 1.123 . . . . 0.0 110.298 -179.98 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 29.2 t80 -116.64 -11.04 11.06 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.529 1.143 . . . . 0.0 110.97 -179.981 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 17' ' ' GLN . . . . . 0.459 ' HG3' ' CD1' ' A' ' 23' ' ' LEU . 0.8 OUTLIER -115.73 24.63 11.38 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 0.0 110.309 -179.993 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -129.69 5.44 5.08 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.511 1.132 . . . . 0.0 110.299 -179.98 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 85.4 m-70 -114.67 -11.25 12.36 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.48 1.112 . . . . 0.0 109.629 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 49.45 45.46 36.79 Favored Glycine 0 CA--C 1.529 0.933 0 O-C-N 124.494 1.121 . . . . 0.0 110.979 -179.937 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -90.67 24.11 2.81 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.535 0.785 . . . . 0.0 110.291 179.955 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -165.02 -63.24 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.469 1.106 . . . . 0.0 109.281 -179.984 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 23' ' ' LEU . . . . . 0.459 ' CD1' ' HG3' ' A' ' 17' ' ' GLN . 16.0 mt -42.35 -62.28 1.0 Allowed 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.558 1.161 . . . . 0.0 109.325 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 224' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.515 0 O-C-N 124.546 1.154 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 1.2 mp . . . . . 0 N--CA 1.452 -0.341 0 N-CA-C 109.328 -0.619 . . . . 0.0 109.328 . . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 3.0 p 177.07 176.11 0.36 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.466 1.103 . . . . 0.0 110.051 -179.971 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 39.38 78.53 0.05 OUTLIER Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.555 1.159 . . . . 0.0 110.933 179.967 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -159.23 -62.34 0.07 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.485 0.756 . . . . 0.0 109.275 179.969 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 11.4 mt-30 -77.07 -4.06 42.42 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.536 1.147 . . . . 0.0 110.276 -179.98 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 36.4 t80 -102.64 -10.67 19.04 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.54 1.15 . . . . 0.0 111.001 179.979 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -106.72 28.86 7.5 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.448 1.093 . . . . 0.0 110.29 179.971 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -129.62 5.27 5.1 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.52 1.138 . . . . 0.0 110.291 -179.999 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 92.4 m-70 -113.81 -12.89 12.67 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.496 1.123 . . . . 0.0 109.611 -179.984 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 20' ' ' GLY . . . . . 0.454 ' HA2' ' CD1' ' A' ' 23' ' ' LEU . . . 38.01 43.41 1.32 Allowed Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.511 1.132 . . . . 0.0 110.994 179.977 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -87.23 14.34 7.97 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.503 0.767 . . . . 0.0 110.286 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -171.38 -72.85 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.545 1.153 . . . . 0.0 109.286 179.995 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 23' ' ' LEU . . . . . 0.454 ' CD1' ' HA2' ' A' ' 20' ' ' GLY . 12.9 mt 53.61 80.99 0.1 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.513 1.133 . . . . 0.0 109.292 179.992 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 224' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.524 0 O-C-N 124.488 1.118 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 4.7 mp . . . . . 0 N--CA 1.452 -0.355 0 N-CA-C 109.319 -0.623 . . . . 0.0 109.319 . . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 45.8 t 59.23 106.19 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.49 1.119 . . . . 0.0 110.021 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -106.81 77.64 0.24 Allowed Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.486 1.116 . . . . 0.0 111.009 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -177.49 -58.96 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.526 0.78 . . . . 0.0 109.255 179.988 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 27.6 mt-30 -73.8 -4.4 34.48 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.54 1.15 . . . . 0.0 110.291 -179.975 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 27.7 t80 -85.27 -12.17 53.08 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.45 1.094 . . . . 0.0 111.02 179.959 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 17' ' ' GLN . . . . . 0.589 ' OE1' HD21 ' A' ' 23' ' ' LEU . 50.0 mm-40 -110.84 31.08 6.28 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.418 1.073 . . . . 0.0 110.363 179.943 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -130.07 5.49 4.93 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.526 1.141 . . . . 0.0 110.297 -179.96 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 77.6 m-70 -113.75 -12.89 12.71 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.459 1.099 . . . . 0.0 109.576 -179.97 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 20' ' ' GLY . . . . . 0.416 ' HA2' HD12 ' A' ' 23' ' ' LEU . . . 47.66 55.31 9.67 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.503 1.127 . . . . 0.0 111.047 -179.954 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -80.43 -1.95 43.66 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.528 0.781 . . . . 0.0 110.339 179.976 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -174.28 -67.48 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.539 1.149 . . . . 0.0 109.262 -179.965 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 23' ' ' LEU . . . . . 0.589 HD21 ' OE1' ' A' ' 17' ' ' GLN . 5.2 mt 42.89 83.23 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.552 1.157 . . . . 0.0 109.25 -179.989 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 224' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.463 1.102 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 2.3 mp . . . . . 0 N--CA 1.452 -0.335 0 N-CA-C 109.323 -0.621 . . . . 0.0 109.323 . . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -124.79 168.02 13.8 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.577 1.173 . . . . 0.0 110.024 180.0 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -79.97 68.72 3.2 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.51 1.131 . . . . 0.0 111.019 179.987 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 14' ' ' ALA . . . . . 0.426 ' O ' ' CB ' ' A' ' 15' ' ' GLN . . . -158.52 152.1 23.25 Favored 'General case' 0 C--N 1.327 -0.409 0 O-C-N 124.485 0.756 . . . . 0.0 109.234 -179.938 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 15' ' ' GLN . . . . . 0.426 ' CB ' ' O ' ' A' ' 14' ' ' ALA . 8.7 tt0 81.78 -4.98 1.54 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.468 1.105 . . . . 0.0 110.302 179.96 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 32.1 t80 -103.79 -10.23 18.43 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.399 1.062 . . . . 0.0 110.941 -179.947 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 17' ' ' GLN . . . . . 0.858 ' NE2' HD13 ' A' ' 23' ' ' LEU . 0.8 OUTLIER -115.96 21.24 13.93 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.517 1.135 . . . . 0.0 110.284 179.971 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 1.1 mt-30 -118.36 5.64 11.83 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.508 1.13 . . . . 0.0 110.26 -179.959 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 75.9 m-70 -113.04 -12.88 13.14 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.523 1.14 . . . . 0.0 109.629 179.959 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 46.34 49.37 15.04 Favored Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.433 1.083 . . . . 0.0 110.988 -179.964 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 21' ' ' ARG . . . . . 0.456 ' O ' ' HB2' ' A' ' 22' ' ' ALA . 3.3 mmt85 -89.23 18.34 5.19 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.448 0.734 . . . . 0.0 110.307 179.978 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 22' ' ' ALA . . . . . 0.456 ' HB2' ' O ' ' A' ' 21' ' ' ARG . . . 177.72 -58.92 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.477 1.111 . . . . 0.0 109.274 179.956 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 23' ' ' LEU . . . . . 0.858 HD13 ' NE2' ' A' ' 17' ' ' GLN . 1.4 mt -71.67 165.76 23.31 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.467 1.104 . . . . 0.0 109.293 179.996 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 224' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.46 1.1 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 1.8 mt . . . . . 0 N--CA 1.453 -0.319 0 N-CA-C 109.335 -0.617 . . . . 0.0 109.335 . . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -85.06 170.61 12.79 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.51 1.131 . . . . 0.0 109.991 -179.988 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -79.78 68.54 3.2 Favored Glycine 0 CA--C 1.531 1.048 0 O-C-N 124.539 1.149 . . . . 0.0 110.945 -179.953 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -95.97 -59.59 1.82 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.467 0.745 . . . . 0.0 109.298 179.973 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 10.4 tt0 -71.22 -5.59 33.19 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.494 1.121 . . . . 0.0 110.292 -179.976 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 44.5 t80 -80.65 -13.16 59.27 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.453 1.095 . . . . 0.0 111.003 179.993 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 1.9 mt-30 -104.88 30.07 5.79 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.527 1.142 . . . . 0.0 110.369 179.9 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -130.02 5.48 4.95 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.492 1.12 . . . . 0.0 110.28 179.974 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 92.0 m-70 -113.68 -13.05 12.73 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.475 1.109 . . . . 0.0 109.561 179.987 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 38.62 48.04 2.32 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.432 1.083 . . . . 0.0 110.96 179.934 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 12.0 mtp180 -88.18 16.22 6.49 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.519 0.776 . . . . 0.0 110.284 -179.993 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -173.17 -78.15 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.539 1.149 . . . . 0.0 109.331 179.95 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 1.5 mt 41.45 85.3 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.571 1.169 . . . . 0.0 109.359 -179.944 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 224' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.521 1.138 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.452 -0.33 0 N-CA-C 109.271 -0.64 . . . . 0.0 109.271 . . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 15.8 m -94.47 170.2 9.65 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.484 1.115 . . . . 0.0 110.013 -179.987 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 140.69 -77.76 0.3 Allowed Glycine 0 CA--C 1.531 1.075 0 O-C-N 124.469 1.106 . . . . 0.0 110.97 -179.974 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -58.66 -50.35 74.19 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.556 0.797 . . . . 0.0 109.255 -179.988 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 6.1 mt-30 -70.83 -5.98 34.49 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.519 1.137 . . . . 0.0 110.281 -179.991 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 14.5 t80 -103.07 -9.53 19.65 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.547 1.155 . . . . 0.0 111.033 -179.958 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -117.1 28.85 8.25 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.487 1.117 . . . . 0.0 110.342 179.951 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -126.87 5.48 6.61 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.503 1.127 . . . . 0.0 110.283 179.974 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 66.4 m-70 -112.34 -12.62 13.54 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.526 1.142 . . . . 0.0 109.646 179.937 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 20' ' ' GLY . . . . . 0.524 ' HA2' HD12 ' A' ' 23' ' ' LEU . . . 49.43 57.08 9.68 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.527 1.142 . . . . 0.0 110.928 179.914 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -84.61 -9.29 58.42 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.567 0.804 . . . . 0.0 110.33 179.971 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -177.86 -66.54 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.508 1.13 . . . . 0.0 109.255 179.985 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 23' ' ' LEU . . . . . 0.524 HD12 ' HA2' ' A' ' 20' ' ' GLY . 0.3 OUTLIER 53.02 -178.75 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.499 1.124 . . . . 0.0 109.302 -179.97 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 224' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.518 1.136 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 4.4 mm? . . . . . 0 N--CA 1.452 -0.351 0 N-CA-C 109.318 -0.623 . . . . 0.0 109.318 . . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER 176.29 155.85 0.23 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.485 1.116 . . . . 0.0 109.983 179.94 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 108.38 -77.83 0.23 Allowed Glycine 0 CA--C 1.531 1.082 0 O-C-N 124.453 1.096 . . . . 0.0 110.944 179.989 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -83.51 53.56 2.56 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.55 0.794 . . . . 0.0 109.236 -179.906 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -115.81 -5.22 12.08 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.468 1.105 . . . . 0.0 110.244 179.999 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 16' ' ' TYR . . . . . 0.46 ' CE2' ' HG3' ' A' ' 17' ' ' GLN . 16.6 p90 -87.23 -29.35 21.76 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.541 1.151 . . . . 0.0 111.074 179.911 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 17' ' ' GLN . . . . . 0.802 ' NE2' HD21 ' A' ' 23' ' ' LEU . 1.3 mt-30 -92.15 34.65 1.01 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.539 1.149 . . . . 0.0 110.34 179.956 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -124.74 5.6 8.14 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.467 1.104 . . . . 0.0 110.305 -179.966 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 79.7 m-70 -112.32 -12.72 13.53 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.518 1.136 . . . . 0.0 109.614 -179.992 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 64.7 37.9 94.95 Favored Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.544 1.153 . . . . 0.0 111.025 179.963 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -86.66 0.02 55.36 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.49 0.759 . . . . 0.0 110.317 -179.987 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -143.27 -56.47 0.41 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.441 1.088 . . . . 0.0 109.336 179.996 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 23' ' ' LEU . . . . . 0.802 HD21 ' NE2' ' A' ' 17' ' ' GLN . 37.5 mt -40.64 -64.2 0.56 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.449 1.093 . . . . 0.0 109.31 179.969 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 224' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.501 1.126 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.358 0 N-CA-C 109.304 -0.628 . . . . 0.0 109.304 . . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 13.1 m 63.41 81.37 0.21 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.532 1.145 . . . . 0.0 109.976 180.0 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -168.12 78.17 0.11 Allowed Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.448 1.092 . . . . 0.0 110.999 179.94 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -114.46 51.6 0.88 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.561 0.801 . . . . 0.0 109.313 179.968 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 81.9 mt-30 -111.6 -4.46 14.75 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.529 1.143 . . . . 0.0 110.294 179.985 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 16.9 p90 -84.53 -29.23 26.1 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.438 1.086 . . . . 0.0 111.006 -179.989 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 1.7 tp60 -92.12 30.74 1.38 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.528 1.142 . . . . 0.0 110.329 -179.98 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -126.24 5.55 7.07 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.49 1.118 . . . . 0.0 110.319 -179.991 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 56.4 m-70 -113.58 -12.49 12.87 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.503 1.127 . . . . 0.0 109.628 -179.982 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 48.68 49.87 26.72 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.528 1.142 . . . . 0.0 111.033 -179.976 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 21' ' ' ARG . . . . . 0.547 ' O ' ' HB2' ' A' ' 22' ' ' ALA . 0.0 OUTLIER -84.96 9.32 14.82 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.547 0.792 . . . . 0.0 110.24 -179.983 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 22' ' ' ALA . . . . . 0.547 ' HB2' ' O ' ' A' ' 21' ' ' ARG . . . 172.73 -67.91 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.47 1.106 . . . . 0.0 109.331 -179.937 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -61.47 -66.49 0.53 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.53 1.144 . . . . 0.0 109.291 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 224' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.445 0 O-C-N 124.527 1.142 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.406 HD13 ' HA ' ' A' ' 11' ' ' LEU . 3.1 mm? . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 109.266 -0.642 . . . . 0.0 109.266 . . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -164.91 85.33 0.41 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.454 1.096 . . . . 0.0 110.047 -179.989 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -144.91 80.3 0.23 Allowed Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.515 1.134 . . . . 0.0 110.96 -179.964 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -136.86 59.29 1.7 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.52 0.776 . . . . 0.0 109.347 179.919 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -118.69 -5.86 10.66 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.502 1.126 . . . . 0.0 110.292 -179.931 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 17.1 p90 -86.46 -29.29 22.91 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.486 1.116 . . . . 0.0 110.996 -179.991 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 1.2 tt0 -94.41 34.19 1.32 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.484 1.115 . . . . 0.0 110.284 -179.988 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 1.1 mt-30 -129.01 5.49 5.37 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.483 1.114 . . . . 0.0 110.285 180.0 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 73.0 m-70 -112.05 -13.02 13.63 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.562 1.164 . . . . 0.0 109.59 -179.969 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 40.48 39.43 1.72 Allowed Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.514 1.133 . . . . 0.0 110.952 179.981 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 21' ' ' ARG . . . . . 0.541 ' O ' ' HB2' ' A' ' 22' ' ' ALA . 0.2 OUTLIER -78.19 -0.12 27.19 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.493 0.76 . . . . 0.0 110.321 -179.983 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 22' ' ' ALA . . . . . 0.541 ' HB2' ' O ' ' A' ' 21' ' ' ARG . . . 173.76 -57.45 0.01 OUTLIER 'General case' 0 C--N 1.327 -0.412 0 O-C-N 124.419 1.075 . . . . 0.0 109.311 179.992 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 5.2 tp -89.44 -61.82 1.61 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.513 1.133 . . . . 0.0 109.291 179.988 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 224' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.496 1.122 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.452 -0.349 0 N-CA-C 109.309 -0.626 . . . . 0.0 109.309 . . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 16.9 m -119.54 87.95 2.84 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.511 1.132 . . . . 0.0 110.051 179.99 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -173.69 77.75 0.08 OUTLIER Glycine 0 CA--C 1.529 0.954 0 O-C-N 124.56 1.162 . . . . 0.0 110.966 -179.942 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -143.14 43.88 1.55 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.44 0.729 . . . . 0.0 109.285 179.949 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 2.7 pt20 -90.61 -5.25 56.11 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.493 1.12 . . . . 0.0 110.263 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 17.1 p90 -86.25 -29.28 23.23 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.51 1.131 . . . . 0.0 111.006 179.992 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 2.7 tm0? -92.1 30.59 1.4 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.428 1.08 . . . . 0.0 110.342 179.941 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -126.18 5.59 7.11 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.508 1.13 . . . . 0.0 110.232 -179.953 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 67.5 m-70 -113.46 -12.03 13.01 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.499 1.124 . . . . 0.0 109.621 179.958 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 44.68 42.8 7.72 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.556 1.16 . . . . 0.0 110.969 179.965 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -86.0 10.91 12.77 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.472 0.748 . . . . 0.0 110.319 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -175.59 -70.58 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.49 1.119 . . . . 0.0 109.255 179.972 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 7.4 mt -72.33 -61.02 1.95 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.504 1.128 . . . . 0.0 109.303 -179.991 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 224' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.51 0 O-C-N 124.516 1.135 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 3.8 mp . . . . . 0 N--CA 1.452 -0.361 0 N-CA-C 109.292 -0.633 . . . . 0.0 109.292 . . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 61.2 p -69.35 84.35 0.39 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.458 1.099 . . . . 0.0 109.939 -179.972 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -113.65 81.43 0.29 Allowed Glycine 0 CA--C 1.529 0.958 0 O-C-N 124.539 1.149 . . . . 0.0 111.017 179.944 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -157.43 -45.76 0.07 Allowed 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.463 0.743 . . . . 0.0 109.279 -179.941 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -73.27 -3.55 27.6 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.498 1.124 . . . . 0.0 110.355 179.987 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 13.1 p90 -70.28 -29.51 66.28 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.526 1.141 . . . . 0.0 111.01 179.972 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 22.6 tp60 -91.03 32.75 0.98 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.508 1.13 . . . . 0.0 110.295 -179.972 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -130.1 5.55 4.92 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.544 1.153 . . . . 0.0 110.244 179.984 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 81.9 m-70 -109.88 -12.84 14.53 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.495 1.122 . . . . 0.0 109.552 -179.947 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 38.86 33.33 0.21 Allowed Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.542 1.151 . . . . 0.0 111.058 -179.899 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 2.5 mtt180 -77.85 0.36 24.25 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.595 0.82 . . . . 0.0 110.283 -179.973 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -168.63 -71.98 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.523 1.139 . . . . 0.0 109.313 179.951 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -59.94 123.97 18.73 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.508 1.13 . . . . 0.0 109.361 179.954 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 224' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.415 0 O-C-N 124.448 1.092 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 021 nuclear build full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 N--CA 1.452 -0.333 0 N-CA-C 109.306 -0.628 . . . . 0.0 109.306 . . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 1.2 m -158.15 111.94 2.49 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.515 1.135 . . . . 0.0 109.956 -179.979 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 13' ' ' GLY . . . . . 0.53 ' O ' ' HB3' ' A' ' 14' ' ' ALA . . . -42.01 -77.36 0.08 OUTLIER Glycine 0 CA--C 1.529 0.958 0 O-C-N 124.502 1.126 . . . . 0.0 111.009 179.984 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 14' ' ' ALA . . . . . 0.53 ' HB3' ' O ' ' A' ' 13' ' ' GLY . . . 73.22 170.84 0.31 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.471 0.748 . . . . 0.0 109.275 179.958 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 15' ' ' GLN . . . . . 0.459 ' CB ' ' O ' ' A' ' 14' ' ' ALA . 0.7 OUTLIER 83.47 -8.18 1.1 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.481 1.113 . . . . 0.0 110.3 179.985 . . . . . . . . 3 3 . 1 . 021 nuclear build full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 13.1 p90 -94.21 -29.5 15.07 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.476 1.11 . . . . 0.0 111.012 179.993 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 32.8 tt0 -84.86 10.17 12.33 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.478 1.111 . . . . 0.0 110.271 179.998 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 2.5 mt-30 -100.0 5.58 45.13 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.533 1.145 . . . . 0.0 110.244 -179.975 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 92.4 m-70 -109.54 -12.63 14.66 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.458 1.098 . . . . 0.0 109.562 -179.98 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 43.39 36.65 3.19 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.524 1.14 . . . . 0.0 111.008 -179.954 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -88.38 15.26 8.04 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.482 0.754 . . . . 0.0 110.327 179.961 . . . . . . . . 2 2 . 1 . 021 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -166.67 -68.79 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.521 1.138 . . . . 0.0 109.371 179.986 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 1.2 mp -75.29 138.99 42.22 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.488 1.117 . . . . 0.0 109.294 179.974 . . . . . . . . 1 1 . 1 . 021 nuclear build full ' A' A ' 224' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.523 0 O-C-N 124.524 1.14 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 022 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.527 ' O ' HD12 ' A' ' 11' ' ' LEU . 1.4 pp . . . . . 0 N--CA 1.452 -0.342 0 N-CA-C 109.325 -0.62 . . . . 0.0 109.325 . . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 3.1 m -175.44 133.66 0.3 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.602 1.189 . . . . 0.0 109.961 -179.965 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 108.91 -78.37 0.24 Allowed Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.523 1.139 . . . . 0.0 111.027 179.987 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 14' ' ' ALA . . . . . 0.459 ' O ' ' CB ' ' A' ' 15' ' ' GLN . . . 59.33 165.16 0.05 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.553 0.796 . . . . 0.0 109.317 179.987 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 15' ' ' GLN . . . . . 0.459 ' CB ' ' O ' ' A' ' 14' ' ' ALA . 0.7 OUTLIER 83.64 -8.48 1.06 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.555 1.16 . . . . 0.0 110.323 -179.994 . . . . . . . . 3 3 . 1 . 022 nuclear build full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 14.4 p90 -94.57 -29.41 14.9 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.484 1.115 . . . . 0.0 110.957 179.989 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 28.2 tt0 -91.01 32.2 1.03 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.451 1.094 . . . . 0.0 110.26 -179.989 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -124.77 5.53 8.12 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.505 1.128 . . . . 0.0 110.289 -179.994 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 63.7 m-70 -113.47 -12.71 12.9 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.516 1.135 . . . . 0.0 109.618 179.991 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 20' ' ' GLY . . . . . 0.639 ' HA2' HD12 ' A' ' 23' ' ' LEU . . . 61.8 41.71 99.66 Favored Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.547 1.154 . . . . 0.0 111.048 -179.969 . . . . . . . . 2 2 . 1 . 022 nuclear build full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 2.1 mmt85 -87.64 11.63 14.62 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.464 0.743 . . . . 0.0 110.323 179.994 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -173.38 -67.2 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.498 1.124 . . . . 0.0 109.303 179.911 . . . . . . . . 1 1 . 1 . 022 nuclear build full ' A' A ' 23' ' ' LEU . . . . . 0.639 HD12 ' HA2' ' A' ' 20' ' ' GLY . 0.2 OUTLIER 41.43 68.56 0.43 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.526 1.141 . . . . 0.0 109.297 179.977 . . . . . . . . 3 3 . 1 . 022 nuclear build full ' A' A ' 224' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.528 1.143 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 023 nuclear build full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 1.2 mp . . . . . 0 N--CA 1.452 -0.333 0 N-CA-C 109.295 -0.631 . . . . 0.0 109.295 . . . . . . . . . 0 0 . 1 . 023 nuclear build full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -74.78 138.42 42.61 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.475 1.109 . . . . 0.0 109.96 -179.97 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -86.11 70.49 2.99 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.525 1.141 . . . . 0.0 110.964 179.977 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -152.7 54.74 0.79 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.555 0.797 . . . . 0.0 109.229 -179.98 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 36.5 mm-40 -117.45 -5.77 11.23 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.493 1.121 . . . . 0.0 110.299 179.946 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 16' ' ' TYR . . . . . 0.542 ' CE1' ' HB2' ' A' ' 17' ' ' GLN . 16.6 p90 -85.14 -29.15 25.02 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.556 1.16 . . . . 0.0 110.935 -179.959 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 17' ' ' GLN . . . . . 0.855 ' OE1' HD23 ' A' ' 23' ' ' LEU . 23.0 tp60 -93.26 34.73 1.12 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.55 1.156 . . . . 0.0 110.31 179.994 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -130.35 5.63 4.82 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.589 1.181 . . . . 0.0 110.291 179.97 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 90.1 m-70 -112.97 -13.98 13.06 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.527 1.142 . . . . 0.0 109.576 179.99 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 37.62 33.56 0.13 Allowed Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.516 1.135 . . . . 0.0 110.973 179.947 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -79.45 -0.07 31.51 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.449 0.735 . . . . 0.0 110.286 -179.986 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -166.38 -80.88 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.423 1.077 . . . . 0.0 109.259 -179.991 . . . . . . . . 1 1 . 1 . 023 nuclear build full ' A' A ' 23' ' ' LEU . . . . . 0.855 HD23 ' OE1' ' A' ' 17' ' ' GLN . 1.8 tp -45.56 138.32 4.53 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.431 1.082 . . . . 0.0 109.318 179.942 . . . . . . . . 2 2 . 1 . 023 nuclear build full ' A' A ' 224' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.45 0 O-C-N 124.439 1.087 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 024 nuclear build full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 N--CA 1.452 -0.346 0 N-CA-C 109.339 -0.615 . . . . 0.0 109.339 . . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 10.1 m 60.83 -164.75 0.23 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.527 1.142 . . . . 0.0 109.962 179.975 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 13' ' ' GLY . . . . . 0.547 ' O ' ' CE1' ' A' ' 16' ' ' TYR . . . -80.88 69.07 3.3 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.499 1.124 . . . . 0.0 110.999 -179.982 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 14' ' ' ALA . . . . . 0.457 ' O ' ' CB ' ' A' ' 15' ' ' GLN . . . -111.63 177.16 4.74 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.438 0.729 . . . . 0.0 109.286 -179.981 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 15' ' ' GLN . . . . . 0.457 ' CB ' ' O ' ' A' ' 14' ' ' ALA . 11.8 tt0 83.68 -8.45 1.06 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.522 1.139 . . . . 0.0 110.273 179.965 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 16' ' ' TYR . . . . . 0.547 ' CE1' ' O ' ' A' ' 13' ' ' GLY . 11.9 p90 -94.29 -29.65 14.94 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.43 1.081 . . . . 0.0 110.977 -179.992 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 6.6 tm0? -84.32 9.29 13.46 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.487 1.117 . . . . 0.0 110.346 -179.989 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -104.46 5.57 34.24 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.388 1.055 . . . . 0.0 110.305 179.965 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 74.3 m80 -109.59 -11.75 14.74 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.651 1.22 . . . . 0.0 109.629 179.969 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 47.81 43.27 22.8 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.508 1.13 . . . . 0.0 110.956 179.983 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 21' ' ' ARG . . . . . 0.494 ' O ' ' HB2' ' A' ' 22' ' ' ALA . 0.0 OUTLIER -87.94 15.62 6.99 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.517 0.774 . . . . 0.0 110.269 -179.989 . . . . . . . . 3 3 . 1 . 024 nuclear build full ' A' A ' 22' ' ' ALA . . . . . 0.494 ' HB2' ' O ' ' A' ' 21' ' ' ARG . . . 175.76 -69.17 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.524 1.14 . . . . 0.0 109.355 -179.976 . . . . . . . . 2 2 . 1 . 024 nuclear build full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 6.8 mp -53.81 159.88 1.55 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.487 1.117 . . . . 0.0 109.253 -179.998 . . . . . . . . 1 1 . 1 . 024 nuclear build full ' A' A ' 224' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.448 0 O-C-N 124.469 1.106 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 025 nuclear build full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.452 -0.331 0 N-CA-C 109.291 -0.633 . . . . 0.0 109.291 . . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -41.83 136.34 2.04 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.522 1.138 . . . . 0.0 109.915 179.991 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -136.82 -76.56 0.07 OUTLIER Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.493 1.12 . . . . 0.0 110.985 179.983 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 14' ' ' ALA . . . . . 0.405 ' O ' ' CD ' ' A' ' 15' ' ' GLN . . . -42.2 106.99 0.07 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.503 0.767 . . . . 0.0 109.284 -179.959 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 15' ' ' GLN . . . . . 0.405 ' CD ' ' O ' ' A' ' 14' ' ' ALA . 0.0 OUTLIER 168.31 -30.24 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.496 1.123 . . . . 0.0 110.379 179.998 . . . . . . . . 3 3 . 1 . 025 nuclear build full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 17.6 p90 -86.03 -29.21 23.62 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.509 1.131 . . . . 0.0 110.96 -179.984 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -91.85 32.13 1.16 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.49 1.118 . . . . 0.0 110.213 -179.895 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -128.68 5.4 5.56 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.517 1.136 . . . . 0.0 110.342 -179.987 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 81.2 m-70 -112.14 -12.65 13.63 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.511 1.132 . . . . 0.0 109.674 179.975 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 44.73 41.34 7.08 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.457 1.098 . . . . 0.0 110.987 -179.987 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -86.0 8.76 19.29 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.486 0.756 . . . . 0.0 110.292 -179.996 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -163.56 -71.23 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.502 1.126 . . . . 0.0 109.3 179.993 . . . . . . . . 1 1 . 1 . 025 nuclear build full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER 42.78 69.05 0.42 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.524 1.14 . . . . 0.0 109.323 -179.996 . . . . . . . . 2 2 . 1 . 025 nuclear build full ' A' A ' 224' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.496 1.122 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 110.264 -0.272 . . . . 0.0 110.264 . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 26.1 t80 -105.93 -10.1 16.79 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.491 1.12 . . . . 0.0 111.027 179.979 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -123.81 27.37 7.3 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.513 1.133 . . . . 0.0 110.295 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -127.46 5.6 6.26 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.467 1.104 . . . . 0.0 110.266 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 63.4 m-70 -113.21 -12.88 13.04 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.555 1.159 . . . . 0.0 109.639 179.972 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 46.18 55.27 7.75 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.573 1.171 . . . . 0.0 111.021 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 21' ' ' ARG . . . . . 0.589 ' O ' ' HB2' ' A' ' 22' ' ' ALA . 0.4 OUTLIER -87.17 3.44 46.41 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.484 0.756 . . . . 0.0 110.305 179.998 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . 0.589 ' HB2' ' O ' ' A' ' 21' ' ' ARG . . . . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.461 1.101 . . . . 0.0 109.277 179.993 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 5.9 mt-30 . . . . . 0 N--CA 1.452 -0.334 0 N-CA-C 110.344 -0.243 . . . . 0.0 110.344 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 34.3 t80 -75.21 -10.45 59.48 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.443 1.089 . . . . 0.0 111.016 179.991 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 1.3 mp0 -112.46 32.74 5.38 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.499 1.124 . . . . 0.0 110.336 179.99 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -130.36 5.61 4.81 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.502 1.126 . . . . 0.0 110.27 -179.962 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 94.8 m-70 -111.82 -12.82 13.77 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.483 1.115 . . . . 0.0 109.617 179.97 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 44.36 48.11 8.51 Favored Glycine 0 CA--C 1.529 0.958 0 O-C-N 124.516 1.135 . . . . 0.0 110.985 -179.987 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -90.87 10.12 27.57 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.459 0.741 . . . . 0.0 110.281 179.992 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.447 0 O-C-N 124.419 1.074 . . . . 0.0 109.35 179.963 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 18.3 mm-40 . . . . . 0 N--CA 1.453 -0.323 0 N-CA-C 110.345 -0.243 . . . . 0.0 110.345 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 34.0 t80 -101.9 -10.33 19.93 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.526 1.141 . . . . 0.0 110.964 -179.931 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -115.31 30.61 7.24 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.448 1.092 . . . . 0.0 110.264 -179.986 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -130.26 5.54 4.85 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.543 1.152 . . . . 0.0 110.338 179.972 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 77.9 m-70 -113.75 -12.85 12.71 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.52 1.137 . . . . 0.0 109.624 -179.984 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 39.44 48.74 2.98 Favored Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.544 1.153 . . . . 0.0 110.963 179.97 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 21' ' ' ARG . . . . . 0.461 ' O ' ' HB2' ' A' ' 22' ' ' ALA . 0.7 OUTLIER -86.43 -2.06 58.11 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.502 0.766 . . . . 0.0 110.265 179.974 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . 0.461 ' HB2' ' O ' ' A' ' 21' ' ' ARG . . . . . . . . 0 C--N 1.324 -0.506 0 O-C-N 124.532 1.145 . . . . 0.0 109.294 179.955 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 19.4 mt-30 . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 110.292 -0.262 . . . . 0.0 110.292 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 30.6 t80 -88.72 -10.15 49.4 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.492 1.12 . . . . 0.0 111.005 179.97 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -107.14 25.28 11.58 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.584 1.177 . . . . 0.0 110.302 -179.938 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -123.14 5.55 9.21 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.427 1.079 . . . . 0.0 110.226 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 89.2 m-70 -113.34 -12.27 13.05 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.528 1.142 . . . . 0.0 109.601 179.987 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 52.95 43.94 61.58 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.473 1.108 . . . . 0.0 111.043 -179.954 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -89.46 10.05 24.15 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.509 0.77 . . . . 0.0 110.29 -179.982 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.472 1.107 . . . . 0.0 109.33 179.926 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 N--CA 1.454 -0.244 0 N-CA-C 110.221 -0.288 . . . . 0.0 110.221 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 33.5 t80 -104.7 -10.29 17.59 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.459 1.099 . . . . 0.0 111.014 -179.983 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -111.26 29.59 7.67 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.529 1.143 . . . . 0.0 110.284 179.981 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -130.15 5.56 4.9 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.517 1.136 . . . . 0.0 110.271 179.987 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 82.9 m-70 -113.28 -12.04 13.11 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.493 1.121 . . . . 0.0 109.612 179.981 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 55.76 40.04 78.75 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.487 1.117 . . . . 0.0 110.954 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -89.67 19.13 4.86 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.457 0.739 . . . . 0.0 110.277 -179.966 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.453 0 O-C-N 124.474 1.109 . . . . 0.0 109.255 179.972 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.276 0 N-CA-C 110.266 -0.272 . . . . 0.0 110.266 . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 10.1 t80 -81.58 -10.15 59.51 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.512 1.133 . . . . 0.0 111.026 -179.961 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 2.8 tm0? -114.3 31.19 6.76 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.56 1.162 . . . . 0.0 110.261 179.984 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -129.74 5.55 5.07 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.509 1.131 . . . . 0.0 110.306 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 72.0 m-70 -112.96 -12.8 13.2 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.509 1.131 . . . . 0.0 109.56 -179.953 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 38.2 42.01 1.15 Allowed Glycine 0 CA--C 1.529 0.95 0 O-C-N 124.541 1.151 . . . . 0.0 111.059 179.983 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 21' ' ' ARG . . . . . 0.403 ' O ' ' HB2' ' A' ' 22' ' ' ALA . 4.4 ttt180 -79.71 -1.72 39.75 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.458 0.74 . . . . 0.0 110.26 -179.992 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . 0.403 ' HB2' ' O ' ' A' ' 21' ' ' ARG . . . . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.454 1.096 . . . . 0.0 109.345 179.945 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.454 -0.226 0 N-CA-C 110.294 -0.262 . . . . 0.0 110.294 . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 19.5 t80 -106.63 -9.42 16.54 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.45 1.094 . . . . 0.0 111.057 179.96 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -124.52 28.98 6.42 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.562 1.164 . . . . 0.0 110.296 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -127.59 5.5 6.18 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.514 1.134 . . . . 0.0 110.328 179.952 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 83.7 m-70 -113.88 -12.76 12.64 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.513 1.133 . . . . 0.0 109.558 -179.94 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 42.33 44.23 4.97 Favored Glycine 0 CA--C 1.531 1.051 0 O-C-N 124.493 1.121 . . . . 0.0 110.981 179.969 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 21' ' ' ARG . . . . . 0.471 ' O ' ' HB2' ' A' ' 22' ' ' ALA . 1.4 mtt180 -87.51 12.49 12.21 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.504 0.767 . . . . 0.0 110.31 -179.971 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . 0.471 ' HB2' ' O ' ' A' ' 21' ' ' ARG . . . . . . . . 0 C--N 1.326 -0.441 0 O-C-N 124.559 1.162 . . . . 0.0 109.229 -179.998 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.332 0 N-CA-C 110.296 -0.261 . . . . 0.0 110.296 . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 34.1 t80 -109.46 -10.61 14.88 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.425 1.078 . . . . 0.0 111.026 -179.961 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 1.2 mt-30 -125.22 23.99 7.52 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.436 1.085 . . . . 0.0 110.295 -179.976 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -126.51 5.54 6.87 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.466 1.104 . . . . 0.0 110.282 179.963 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 64.6 m-70 -113.72 -12.91 12.72 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.544 1.153 . . . . 0.0 109.623 179.945 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 49.58 55.16 14.32 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.424 1.078 . . . . 0.0 111.009 -179.973 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -88.81 -1.85 58.3 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.534 0.785 . . . . 0.0 110.325 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.519 1.137 . . . . 0.0 109.263 -179.923 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.333 0 N-CA-C 110.352 -0.24 . . . . 0.0 110.352 . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 36.5 t80 -95.65 -10.76 28.53 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.544 1.153 . . . . 0.0 111.005 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 11.5 mt-30 -114.31 27.24 9.63 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.49 1.119 . . . . 0.0 110.341 179.938 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -124.24 5.44 8.48 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.529 1.143 . . . . 0.0 110.319 179.978 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 78.3 m-70 -113.13 -12.79 13.1 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.434 1.084 . . . . 0.0 109.614 179.962 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 50.01 48.09 39.24 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.53 1.144 . . . . 0.0 110.941 179.932 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 21' ' ' ARG . . . . . 0.466 ' O ' ' HB2' ' A' ' 22' ' ' ALA . 0.0 OUTLIER -88.18 13.81 10.59 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.499 0.764 . . . . 0.0 110.278 -179.977 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . 0.466 ' HB2' ' O ' ' A' ' 21' ' ' ARG . . . . . . . . 0 C--N 1.325 -0.462 0 O-C-N 124.468 1.105 . . . . 0.0 109.262 -179.998 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 6.8 mm100 . . . . . 0 N--CA 1.454 -0.261 0 N-CA-C 110.298 -0.26 . . . . 0.0 110.298 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 29.2 t80 -116.64 -11.04 11.06 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.529 1.143 . . . . 0.0 110.97 -179.981 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -115.73 24.63 11.38 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 0.0 110.309 -179.993 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -129.69 5.44 5.08 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.511 1.132 . . . . 0.0 110.299 -179.98 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 85.4 m-70 -114.67 -11.25 12.36 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.48 1.112 . . . . 0.0 109.629 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 49.45 45.46 36.79 Favored Glycine 0 CA--C 1.529 0.933 0 O-C-N 124.494 1.121 . . . . 0.0 110.979 -179.937 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -90.67 24.11 2.81 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.535 0.785 . . . . 0.0 110.291 179.955 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.469 1.106 . . . . 0.0 109.281 -179.984 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 11.4 mt-30 . . . . . 0 N--CA 1.453 -0.288 0 N-CA-C 110.276 -0.268 . . . . 0.0 110.276 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 36.4 t80 -102.64 -10.67 19.04 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.54 1.15 . . . . 0.0 111.001 179.979 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -106.72 28.86 7.5 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.448 1.093 . . . . 0.0 110.29 179.971 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -129.62 5.27 5.1 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.52 1.138 . . . . 0.0 110.291 -179.999 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 92.4 m-70 -113.81 -12.89 12.67 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.496 1.123 . . . . 0.0 109.611 -179.984 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 38.01 43.41 1.32 Allowed Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.511 1.132 . . . . 0.0 110.994 179.977 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -87.23 14.34 7.97 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.503 0.767 . . . . 0.0 110.286 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.545 1.153 . . . . 0.0 109.286 179.995 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 27.6 mt-30 . . . . . 0 N--CA 1.452 -0.332 0 N-CA-C 110.291 -0.262 . . . . 0.0 110.291 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 27.7 t80 -85.27 -12.17 53.08 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.45 1.094 . . . . 0.0 111.02 179.959 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 50.0 mm-40 -110.84 31.08 6.28 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.418 1.073 . . . . 0.0 110.363 179.943 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -130.07 5.49 4.93 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.526 1.141 . . . . 0.0 110.297 -179.96 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 77.6 m-70 -113.75 -12.89 12.71 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.459 1.099 . . . . 0.0 109.576 -179.97 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 47.66 55.31 9.67 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.503 1.127 . . . . 0.0 111.047 -179.954 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -80.43 -1.95 43.66 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.528 0.781 . . . . 0.0 110.339 179.976 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.539 1.149 . . . . 0.0 109.262 -179.965 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 8.7 tt0 . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 110.302 -0.259 . . . . 0.0 110.302 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 32.1 t80 -103.79 -10.23 18.43 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.399 1.062 . . . . 0.0 110.941 -179.947 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -115.96 21.24 13.93 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.517 1.135 . . . . 0.0 110.284 179.971 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 1.1 mt-30 -118.36 5.64 11.83 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.508 1.13 . . . . 0.0 110.26 -179.959 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 75.9 m-70 -113.04 -12.88 13.14 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.523 1.14 . . . . 0.0 109.629 179.959 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 46.34 49.37 15.04 Favored Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.433 1.083 . . . . 0.0 110.988 -179.964 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 21' ' ' ARG . . . . . 0.456 ' O ' ' HB2' ' A' ' 22' ' ' ALA . 3.3 mmt85 -89.23 18.34 5.19 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.448 0.734 . . . . 0.0 110.307 179.978 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . 0.456 ' HB2' ' O ' ' A' ' 21' ' ' ARG . . . . . . . . 0 C--N 1.326 -0.434 0 O-C-N 124.477 1.111 . . . . 0.0 109.274 179.956 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 10.4 tt0 . . . . . 0 N--CA 1.452 -0.328 0 N-CA-C 110.292 -0.262 . . . . 0.0 110.292 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 44.5 t80 -80.65 -13.16 59.27 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.453 1.095 . . . . 0.0 111.003 179.993 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 1.9 mt-30 -104.88 30.07 5.79 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.527 1.142 . . . . 0.0 110.369 179.9 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -130.02 5.48 4.95 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.492 1.12 . . . . 0.0 110.28 179.974 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 92.0 m-70 -113.68 -13.05 12.73 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.475 1.109 . . . . 0.0 109.561 179.987 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 38.62 48.04 2.32 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.432 1.083 . . . . 0.0 110.96 179.934 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 12.0 mtp180 -88.18 16.22 6.49 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.519 0.776 . . . . 0.0 110.284 -179.993 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.539 1.149 . . . . 0.0 109.331 179.95 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 6.1 mt-30 . . . . . 0 N--CA 1.453 -0.288 0 N-CA-C 110.281 -0.266 . . . . 0.0 110.281 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 14.5 t80 -103.07 -9.53 19.65 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.547 1.155 . . . . 0.0 111.033 -179.958 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -117.1 28.85 8.25 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.487 1.117 . . . . 0.0 110.342 179.951 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -126.87 5.48 6.61 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.503 1.127 . . . . 0.0 110.283 179.974 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 66.4 m-70 -112.34 -12.62 13.54 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.526 1.142 . . . . 0.0 109.646 179.937 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 49.43 57.08 9.68 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.527 1.142 . . . . 0.0 110.928 179.914 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -84.61 -9.29 58.42 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.567 0.804 . . . . 0.0 110.33 179.971 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.508 1.13 . . . . 0.0 109.255 179.985 . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 110.244 -0.28 . . . . 0.0 110.244 . . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 16' ' ' TYR . . . . . 0.46 ' CE2' ' HG3' ' A' ' 17' ' ' GLN . 16.6 p90 -87.23 -29.35 21.76 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.541 1.151 . . . . 0.0 111.074 179.911 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 17' ' ' GLN . . . . . 0.46 ' HG3' ' CE2' ' A' ' 16' ' ' TYR . 1.3 mt-30 -92.15 34.65 1.01 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.539 1.149 . . . . 0.0 110.34 179.956 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -124.74 5.6 8.14 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.467 1.104 . . . . 0.0 110.305 -179.966 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 79.7 m-70 -112.32 -12.72 13.53 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.518 1.136 . . . . 0.0 109.614 -179.992 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 64.7 37.9 94.95 Favored Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.544 1.153 . . . . 0.0 111.025 179.963 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -86.66 0.02 55.36 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.49 0.759 . . . . 0.0 110.317 -179.987 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.441 1.088 . . . . 0.0 109.336 179.996 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 81.9 mt-30 . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 110.294 -0.261 . . . . 0.0 110.294 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 16.9 p90 -84.53 -29.23 26.1 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.438 1.086 . . . . 0.0 111.006 -179.989 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 1.7 tp60 -92.12 30.74 1.38 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.528 1.142 . . . . 0.0 110.329 -179.98 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -126.24 5.55 7.07 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.49 1.118 . . . . 0.0 110.319 -179.991 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 56.4 m-70 -113.58 -12.49 12.87 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.503 1.127 . . . . 0.0 109.628 -179.982 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 48.68 49.87 26.72 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.528 1.142 . . . . 0.0 111.033 -179.976 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 21' ' ' ARG . . . . . 0.547 ' O ' ' HB2' ' A' ' 22' ' ' ALA . 0.0 OUTLIER -84.96 9.32 14.82 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.547 0.792 . . . . 0.0 110.24 -179.983 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . 0.547 ' HB2' ' O ' ' A' ' 21' ' ' ARG . . . . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.47 1.106 . . . . 0.0 109.331 -179.937 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 N--CA 1.452 -0.342 0 N-CA-C 110.292 -0.262 . . . . 0.0 110.292 . . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 17.1 p90 -86.46 -29.29 22.91 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.486 1.116 . . . . 0.0 110.996 -179.991 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 1.2 tt0 -94.41 34.19 1.32 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.484 1.115 . . . . 0.0 110.284 -179.988 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 1.1 mt-30 -129.01 5.49 5.37 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.483 1.114 . . . . 0.0 110.285 180.0 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 73.0 m-70 -112.05 -13.02 13.63 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.562 1.164 . . . . 0.0 109.59 -179.969 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 40.48 39.43 1.72 Allowed Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.514 1.133 . . . . 0.0 110.952 179.981 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 21' ' ' ARG . . . . . 0.541 ' O ' ' HB2' ' A' ' 22' ' ' ALA . 0.2 OUTLIER -78.19 -0.12 27.19 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.493 0.76 . . . . 0.0 110.321 -179.983 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . 0.541 ' HB2' ' O ' ' A' ' 21' ' ' ARG . . . . . . . . 0 C--N 1.327 -0.412 0 O-C-N 124.419 1.075 . . . . 0.0 109.311 179.992 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 2.7 pt20 . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 110.263 -0.273 . . . . 0.0 110.263 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 17.1 p90 -86.25 -29.28 23.23 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.51 1.131 . . . . 0.0 111.006 179.992 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 2.7 tm0? -92.1 30.59 1.4 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.428 1.08 . . . . 0.0 110.342 179.941 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -126.18 5.59 7.11 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.508 1.13 . . . . 0.0 110.232 -179.953 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 67.5 m-70 -113.46 -12.03 13.01 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.499 1.124 . . . . 0.0 109.621 179.958 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 44.68 42.8 7.72 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.556 1.16 . . . . 0.0 110.969 179.965 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -86.0 10.91 12.77 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.472 0.748 . . . . 0.0 110.319 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.445 0 O-C-N 124.49 1.119 . . . . 0.0 109.255 179.972 . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 N--CA 1.453 -0.285 0 N-CA-C 110.355 -0.239 . . . . 0.0 110.355 . . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 13.1 p90 -70.28 -29.51 66.28 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.526 1.141 . . . . 0.0 111.01 179.972 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 22.6 tp60 -91.03 32.75 0.98 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.508 1.13 . . . . 0.0 110.295 -179.972 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -130.1 5.55 4.92 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.544 1.153 . . . . 0.0 110.244 179.984 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 81.9 m-70 -109.88 -12.84 14.53 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.495 1.122 . . . . 0.0 109.552 -179.947 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 38.86 33.33 0.21 Allowed Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.542 1.151 . . . . 0.0 111.058 -179.899 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 2.5 mtt180 -77.85 0.36 24.25 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.595 0.82 . . . . 0.0 110.283 -179.973 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.523 1.139 . . . . 0.0 109.313 179.951 . . . . . . . . 0 0 . 1 . 021 nuclear nobuild core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 N--CA 1.453 -0.278 0 N-CA-C 110.3 -0.259 . . . . 0.0 110.3 . . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 13.1 p90 -94.21 -29.5 15.07 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.476 1.11 . . . . 0.0 111.012 179.993 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 32.8 tt0 -84.86 10.17 12.33 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.478 1.111 . . . . 0.0 110.271 179.998 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 2.5 mt-30 -100.0 5.58 45.13 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.533 1.145 . . . . 0.0 110.244 -179.975 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 92.4 m-70 -109.54 -12.63 14.66 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.458 1.098 . . . . 0.0 109.562 -179.98 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 43.39 36.65 3.19 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.524 1.14 . . . . 0.0 111.008 -179.954 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -88.38 15.26 8.04 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.482 0.754 . . . . 0.0 110.327 179.961 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.521 1.138 . . . . 0.0 109.371 179.986 . . . . . . . . 0 0 . 1 . 022 nuclear nobuild core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 110.323 -0.251 . . . . 0.0 110.323 . . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 14.4 p90 -94.57 -29.41 14.9 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.484 1.115 . . . . 0.0 110.957 179.989 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 28.2 tt0 -91.01 32.2 1.03 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.451 1.094 . . . . 0.0 110.26 -179.989 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -124.77 5.53 8.12 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.505 1.128 . . . . 0.0 110.289 -179.994 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild core ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 63.7 m-70 -113.47 -12.71 12.9 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.516 1.135 . . . . 0.0 109.618 179.991 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 61.8 41.71 99.66 Favored Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.547 1.154 . . . . 0.0 111.048 -179.969 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 2.1 mmt85 -87.64 11.63 14.62 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.464 0.743 . . . . 0.0 110.323 179.994 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.498 1.124 . . . . 0.0 109.303 179.911 . . . . . . . . 0 0 . 1 . 023 nuclear nobuild core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 36.5 mm-40 . . . . . 0 N--CA 1.453 -0.287 0 N-CA-C 110.299 -0.26 . . . . 0.0 110.299 . . . . . . . . . 0 0 . 1 . 023 nuclear nobuild core ' A' A ' 16' ' ' TYR . . . . . 0.542 ' CE1' ' HB2' ' A' ' 17' ' ' GLN . 16.6 p90 -85.14 -29.15 25.02 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.556 1.16 . . . . 0.0 110.935 -179.959 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 17' ' ' GLN . . . . . 0.542 ' HB2' ' CE1' ' A' ' 16' ' ' TYR . 23.0 tp60 -93.26 34.73 1.12 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.55 1.156 . . . . 0.0 110.31 179.994 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -130.35 5.63 4.82 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.589 1.181 . . . . 0.0 110.291 179.97 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 90.1 m-70 -112.97 -13.98 13.06 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.527 1.142 . . . . 0.0 109.576 179.99 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 37.62 33.56 0.13 Allowed Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.516 1.135 . . . . 0.0 110.973 179.947 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -79.45 -0.07 31.51 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.449 0.735 . . . . 0.0 110.286 -179.986 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.449 0 O-C-N 124.423 1.077 . . . . 0.0 109.259 -179.991 . . . . . . . . 0 0 . 1 . 024 nuclear nobuild core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 11.8 tt0 . . . . . 0 N--CA 1.454 -0.254 0 N-CA-C 110.273 -0.269 . . . . 0.0 110.273 . . . . . . . . . 0 0 . 1 . 024 nuclear nobuild core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 11.9 p90 -94.29 -29.65 14.94 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.43 1.081 . . . . 0.0 110.977 -179.992 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 6.6 tm0? -84.32 9.29 13.46 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.487 1.117 . . . . 0.0 110.346 -179.989 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -104.46 5.57 34.24 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.388 1.055 . . . . 0.0 110.305 179.965 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild core ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 94.8 m-70 -109.59 -11.75 14.74 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.651 1.22 . . . . 0.0 109.629 179.969 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 47.81 43.27 22.8 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.508 1.13 . . . . 0.0 110.956 179.983 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild core ' A' A ' 21' ' ' ARG . . . . . 0.494 ' O ' ' HB2' ' A' ' 22' ' ' ALA . 0.0 OUTLIER -87.94 15.62 6.99 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.517 0.774 . . . . 0.0 110.269 -179.989 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . 0.494 ' HB2' ' O ' ' A' ' 21' ' ' ARG . . . . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.524 1.14 . . . . 0.0 109.355 -179.976 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.288 0 N-CA-C 110.379 -0.23 . . . . 0.0 110.379 . . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 17.6 p90 -86.03 -29.21 23.62 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.509 1.131 . . . . 0.0 110.96 -179.984 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -91.85 32.13 1.16 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.49 1.118 . . . . 0.0 110.213 -179.895 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -128.68 5.4 5.56 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.517 1.136 . . . . 0.0 110.342 -179.987 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 81.2 m-70 -112.14 -12.65 13.63 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.511 1.132 . . . . 0.0 109.674 179.975 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 44.73 41.34 7.08 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.457 1.098 . . . . 0.0 110.987 -179.987 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild core ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -86.0 8.76 19.29 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.486 0.756 . . . . 0.0 110.292 -179.996 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild core ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.444 0 O-C-N 124.502 1.126 . . . . 0.0 109.3 179.993 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.452 -0.343 0 N-CA-C 109.383 -0.599 . . . . 0.0 109.383 . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -139.77 106.2 5.3 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.477 1.111 . . . . 0.0 109.925 -179.943 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -106.06 77.8 0.25 Allowed Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.485 1.116 . . . . 0.0 111.068 179.894 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . 0.46 ' O ' ' CB ' ' A' ' 15' ' ' GLN . . . -115.97 169.2 9.43 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.471 0.748 . . . . 0.0 109.354 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 15' ' ' GLN . . . . . 0.46 ' CB ' ' O ' ' A' ' 14' ' ' ALA . 0.0 OUTLIER 82.89 -4.67 1.3 Allowed 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.52 1.138 . . . . 0.0 110.264 179.979 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 26.1 t80 -105.93 -10.1 16.79 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.491 1.12 . . . . 0.0 111.027 179.979 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 17' ' ' GLN . . . . . 0.415 ' CG ' HD21 ' A' ' 23' ' ' LEU . 0.0 OUTLIER -123.81 27.37 7.3 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.513 1.133 . . . . 0.0 110.295 -179.979 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -127.46 5.6 6.26 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.467 1.104 . . . . 0.0 110.266 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 63.4 m-70 -113.21 -12.88 13.04 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.555 1.159 . . . . 0.0 109.639 179.972 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 46.18 55.27 7.75 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.573 1.171 . . . . 0.0 111.021 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . 0.589 ' O ' ' HB2' ' A' ' 22' ' ' ALA . 0.4 OUTLIER -87.17 3.44 46.41 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.484 0.756 . . . . 0.0 110.305 179.998 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . 0.589 ' HB2' ' O ' ' A' ' 21' ' ' ARG . . . 170.87 -60.25 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.461 1.101 . . . . 0.0 109.277 179.993 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . 0.415 HD21 ' CG ' ' A' ' 17' ' ' GLN . 0.3 OUTLIER 52.62 74.29 0.29 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.533 1.145 . . . . 0.0 109.243 -179.998 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 224' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.511 0 O-C-N 124.451 1.094 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.325 0 N-CA-C 109.319 -0.623 . . . . 0.0 109.319 . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -132.09 110.39 10.66 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.467 1.104 . . . . 0.0 110.006 -179.984 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -171.53 78.25 0.09 OUTLIER Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.456 1.097 . . . . 0.0 111.034 179.984 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -166.69 -58.38 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.546 0.792 . . . . 0.0 109.308 -179.984 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 5.9 mt-30 -71.57 -6.04 37.81 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.472 1.107 . . . . 0.0 110.344 179.934 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 34.3 t80 -75.21 -10.45 59.48 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.443 1.089 . . . . 0.0 111.016 179.991 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 17' ' ' GLN . . . . . 0.777 ' HG3' HD21 ' A' ' 23' ' ' LEU . 1.3 mp0 -112.46 32.74 5.38 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.499 1.124 . . . . 0.0 110.336 179.99 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -130.36 5.61 4.81 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.502 1.126 . . . . 0.0 110.27 -179.962 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 94.8 m-70 -111.82 -12.82 13.77 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.483 1.115 . . . . 0.0 109.617 179.97 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 44.36 48.11 8.51 Favored Glycine 0 CA--C 1.529 0.958 0 O-C-N 124.516 1.135 . . . . 0.0 110.985 -179.987 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -90.87 10.12 27.57 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.459 0.741 . . . . 0.0 110.281 179.992 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -177.0 -71.53 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.419 1.074 . . . . 0.0 109.35 179.963 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . 0.777 HD21 ' HG3' ' A' ' 17' ' ' GLN . 5.4 mt 41.38 86.04 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.533 1.146 . . . . 0.0 109.286 179.917 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 224' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.524 1.14 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.453 -0.304 0 N-CA-C 109.339 -0.615 . . . . 0.0 109.339 . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 6.3 p -65.33 176.69 1.3 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.464 1.103 . . . . 0.0 110.03 179.981 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 38.39 77.7 0.06 OUTLIER Glycine 0 CA--C 1.531 1.079 0 O-C-N 124.54 1.15 . . . . 0.0 111.003 179.977 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -133.81 37.18 3.27 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.573 0.807 . . . . 0.0 109.317 179.98 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 18.3 mm-40 -119.76 4.87 11.0 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.498 1.124 . . . . 0.0 110.345 179.974 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 34.0 t80 -101.9 -10.33 19.93 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.526 1.141 . . . . 0.0 110.964 -179.931 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 17' ' ' GLN . . . . . 0.464 ' NE2' HD11 ' A' ' 23' ' ' LEU . 0.0 OUTLIER -115.31 30.61 7.24 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.448 1.092 . . . . 0.0 110.264 -179.986 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -130.26 5.54 4.85 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.543 1.152 . . . . 0.0 110.338 179.972 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 77.9 m-70 -113.75 -12.85 12.71 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.52 1.137 . . . . 0.0 109.624 -179.984 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 39.44 48.74 2.98 Favored Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.544 1.153 . . . . 0.0 110.963 179.97 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . 0.461 ' O ' ' HB2' ' A' ' 22' ' ' ALA . 0.7 OUTLIER -86.43 -2.06 58.11 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.502 0.766 . . . . 0.0 110.265 179.974 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . 0.461 ' HB2' ' O ' ' A' ' 21' ' ' ARG . . . 177.78 -57.23 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.532 1.145 . . . . 0.0 109.294 179.955 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . 0.464 HD11 ' NE2' ' A' ' 17' ' ' GLN . 0.2 OUTLIER 74.45 -64.37 0.39 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.498 1.124 . . . . 0.0 109.338 -179.971 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 224' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.477 1.111 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.452 -0.351 0 N-CA-C 109.306 -0.627 . . . . 0.0 109.306 . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -93.68 111.34 23.0 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.492 1.12 . . . . 0.0 110.015 179.985 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . 0.497 ' O ' ' HB3' ' A' ' 14' ' ' ALA . . . -42.76 -77.64 0.08 OUTLIER Glycine 0 CA--C 1.529 0.94 0 O-C-N 124.584 1.178 . . . . 0.0 111.084 179.958 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . 0.497 ' HB3' ' O ' ' A' ' 13' ' ' GLY . . . 71.61 -63.11 0.44 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.446 0.733 . . . . 0.0 109.307 179.956 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 19.4 mt-30 -71.28 -5.79 34.92 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.47 1.106 . . . . 0.0 110.292 -179.982 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 30.6 t80 -88.72 -10.15 49.4 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.492 1.12 . . . . 0.0 111.005 179.97 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 17' ' ' GLN . . . . . 0.594 ' NE2' HD12 ' A' ' 23' ' ' LEU . 0.0 OUTLIER -107.14 25.28 11.58 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.584 1.177 . . . . 0.0 110.302 -179.938 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -123.14 5.55 9.21 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.427 1.079 . . . . 0.0 110.226 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 89.2 m-70 -113.34 -12.27 13.05 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.528 1.142 . . . . 0.0 109.601 179.987 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 52.95 43.94 61.58 Favored Glycine 0 CA--C 1.531 1.041 0 O-C-N 124.473 1.108 . . . . 0.0 111.043 -179.954 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -89.46 10.05 24.15 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.509 0.77 . . . . 0.0 110.29 -179.982 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -175.17 -71.28 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.472 1.107 . . . . 0.0 109.33 179.926 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . 0.594 HD12 ' NE2' ' A' ' 17' ' ' GLN . 95.2 mt -83.46 124.05 30.32 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.539 1.15 . . . . 0.0 109.296 -179.957 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 224' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.461 0 O-C-N 124.484 1.115 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 1.3 tt . . . . . 0 N--CA 1.453 -0.325 0 N-CA-C 109.324 -0.621 . . . . 0.0 109.324 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 6.0 m 66.77 168.15 0.23 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.409 1.068 . . . . 0.0 110.021 179.932 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 56.87 78.93 0.11 Allowed Glycine 0 CA--C 1.531 1.075 0 O-C-N 124.522 1.139 . . . . 0.0 110.993 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -136.46 35.43 2.72 Favored 'General case' 0 C--N 1.323 -0.549 0 O-C-N 124.547 0.792 . . . . 0.0 109.344 179.957 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -122.57 0.05 9.29 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.536 1.147 . . . . 0.0 110.221 -179.955 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 33.5 t80 -104.7 -10.29 17.59 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.459 1.099 . . . . 0.0 111.014 -179.983 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 17' ' ' GLN . . . . . 0.795 ' HG3' HD11 ' A' ' 23' ' ' LEU . 1.0 OUTLIER -111.26 29.59 7.67 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.529 1.143 . . . . 0.0 110.284 179.981 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -130.15 5.56 4.9 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.517 1.136 . . . . 0.0 110.271 179.987 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 82.9 m-70 -113.28 -12.04 13.11 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.493 1.121 . . . . 0.0 109.612 179.981 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 55.76 40.04 78.75 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.487 1.117 . . . . 0.0 110.954 -179.992 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -89.67 19.13 4.86 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.457 0.739 . . . . 0.0 110.277 -179.966 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -166.16 -49.32 0.03 OUTLIER 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.474 1.109 . . . . 0.0 109.255 179.972 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . 0.795 HD11 ' HG3' ' A' ' 17' ' ' GLN . 35.8 mt -42.37 103.74 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.491 1.119 . . . . 0.0 109.281 -179.994 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 224' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.514 1.134 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.47 ' C ' ' CD2' ' A' ' 11' ' ' LEU . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.353 0 N-CA-C 109.323 -0.621 . . . . 0.0 109.323 . . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 37.1 p -43.13 112.21 0.35 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.5 1.125 . . . . 0.0 109.986 -179.999 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -109.5 76.37 0.22 Allowed Glycine 0 CA--C 1.531 1.057 0 O-C-N 124.573 1.171 . . . . 0.0 110.97 -179.978 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -115.53 -46.07 2.88 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.595 0.821 . . . . 0.0 109.271 179.983 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 0.5 OUTLIER -98.22 -5.99 32.16 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.527 1.142 . . . . 0.0 110.266 -179.981 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 10.1 t80 -81.58 -10.15 59.51 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.512 1.133 . . . . 0.0 111.026 -179.961 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 2.8 tm0? -114.3 31.19 6.76 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.56 1.162 . . . . 0.0 110.261 179.984 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -129.74 5.55 5.07 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.509 1.131 . . . . 0.0 110.306 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 72.0 m-70 -112.96 -12.8 13.2 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.509 1.131 . . . . 0.0 109.56 -179.953 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 38.2 42.01 1.15 Allowed Glycine 0 CA--C 1.529 0.95 0 O-C-N 124.541 1.151 . . . . 0.0 111.059 179.983 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . 0.403 ' O ' ' HB2' ' A' ' 22' ' ' ALA . 4.4 ttt180 -79.71 -1.72 39.75 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.458 0.74 . . . . 0.0 110.26 -179.992 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . 0.403 ' HB2' ' O ' ' A' ' 21' ' ' ARG . . . -179.55 -57.37 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.454 1.096 . . . . 0.0 109.345 179.945 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 2.3 tp -91.51 138.92 31.19 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.531 1.145 . . . . 0.0 109.295 179.976 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 224' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.457 1.098 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 N--CA 1.452 -0.342 0 N-CA-C 109.316 -0.624 . . . . 0.0 109.316 . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER 173.54 71.22 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.567 1.167 . . . . 0.0 109.96 -179.947 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -137.07 87.28 0.23 Allowed Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.536 1.148 . . . . 0.0 111.012 179.964 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . 0.47 ' O ' ' CB ' ' A' ' 15' ' ' GLN . . . -78.38 150.92 33.05 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.47 0.747 . . . . 0.0 109.242 -179.99 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 15' ' ' GLN . . . . . 0.47 ' CB ' ' O ' ' A' ' 14' ' ' ALA . 0.1 OUTLIER 83.63 -5.65 1.15 Allowed 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.549 1.155 . . . . 0.0 110.294 179.993 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 19.5 t80 -106.63 -9.42 16.54 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.45 1.094 . . . . 0.0 111.057 179.96 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -124.52 28.98 6.42 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.562 1.164 . . . . 0.0 110.296 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -127.59 5.5 6.18 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.514 1.134 . . . . 0.0 110.328 179.952 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 83.7 m-70 -113.88 -12.76 12.64 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.513 1.133 . . . . 0.0 109.558 -179.94 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 42.33 44.23 4.97 Favored Glycine 0 CA--C 1.531 1.051 0 O-C-N 124.493 1.121 . . . . 0.0 110.981 179.969 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . 0.471 ' O ' ' HB2' ' A' ' 22' ' ' ALA . 1.4 mtt180 -87.51 12.49 12.21 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.504 0.767 . . . . 0.0 110.31 -179.971 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . 0.471 ' HB2' ' O ' ' A' ' 21' ' ' ARG . . . 177.26 -62.9 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.559 1.162 . . . . 0.0 109.229 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -55.52 -62.89 1.38 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.542 1.151 . . . . 0.0 109.287 -179.991 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 224' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.45 0 O-C-N 124.474 1.109 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 1.5 mm? . . . . . 0 N--CA 1.453 -0.324 0 N-CA-C 109.349 -0.612 . . . . 0.0 109.349 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -91.64 77.67 5.62 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.449 1.093 . . . . 0.0 110.025 179.951 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -146.98 77.78 0.25 Allowed Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.583 1.177 . . . . 0.0 110.999 179.993 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -83.42 176.42 9.1 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.532 0.784 . . . . 0.0 109.331 179.973 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER 79.63 -3.13 2.08 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.517 1.136 . . . . 0.0 110.296 179.951 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 34.1 t80 -109.46 -10.61 14.88 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.425 1.078 . . . . 0.0 111.026 -179.961 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 17' ' ' GLN . . . . . 0.539 ' HA ' HD11 ' A' ' 23' ' ' LEU . 1.2 mt-30 -125.22 23.99 7.52 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.436 1.085 . . . . 0.0 110.295 -179.976 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -126.51 5.54 6.87 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.466 1.104 . . . . 0.0 110.282 179.963 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 64.6 m-70 -113.72 -12.91 12.72 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.544 1.153 . . . . 0.0 109.623 179.945 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 20' ' ' GLY . . . . . 0.922 ' HA2' HD13 ' A' ' 23' ' ' LEU . . . 49.58 55.16 14.32 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.424 1.078 . . . . 0.0 111.009 -179.973 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -88.81 -1.85 58.3 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.534 0.785 . . . . 0.0 110.325 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -175.87 -69.84 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.519 1.137 . . . . 0.0 109.263 -179.923 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . 0.922 HD13 ' HA2' ' A' ' 20' ' ' GLY . 4.7 mp 44.3 61.99 2.18 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.559 1.162 . . . . 0.0 109.353 -179.939 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 224' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.485 1.116 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 109.29 -0.633 . . . . 0.0 109.29 . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 80.5 p -177.13 112.69 0.09 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.457 1.098 . . . . 0.0 109.933 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . 0.634 ' O ' ' HB3' ' A' ' 14' ' ' ALA . . . -42.81 -77.34 0.09 OUTLIER Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.45 1.094 . . . . 0.0 110.96 179.962 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . 0.634 ' HB3' ' O ' ' A' ' 13' ' ' GLY . . . 79.31 -56.82 0.41 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.517 0.775 . . . . 0.0 109.225 179.977 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -81.33 -5.88 58.3 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.548 1.155 . . . . 0.0 110.352 180.0 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 36.5 t80 -95.65 -10.76 28.53 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.544 1.153 . . . . 0.0 111.005 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 11.5 mt-30 -114.31 27.24 9.63 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.49 1.119 . . . . 0.0 110.341 179.938 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -124.24 5.44 8.48 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.529 1.143 . . . . 0.0 110.319 179.978 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 78.3 m-70 -113.13 -12.79 13.1 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.434 1.084 . . . . 0.0 109.614 179.962 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 20' ' ' GLY . . . . . 0.856 ' HA2' HD12 ' A' ' 23' ' ' LEU . . . 50.01 48.09 39.24 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.53 1.144 . . . . 0.0 110.941 179.932 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . 0.466 ' O ' ' HB2' ' A' ' 22' ' ' ALA . 0.0 OUTLIER -88.18 13.81 10.59 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.499 0.764 . . . . 0.0 110.278 -179.977 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . 0.466 ' HB2' ' O ' ' A' ' 21' ' ' ARG . . . 177.44 -72.67 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.468 1.105 . . . . 0.0 109.262 -179.998 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . 0.856 HD12 ' HA2' ' A' ' 20' ' ' GLY . 13.4 mt 41.69 66.58 0.67 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.374 1.046 . . . . 0.0 109.261 -179.989 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 224' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.515 0 O-C-N 124.5 1.125 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 4.0 mm? . . . . . 0 N--CA 1.452 -0.365 0 N-CA-C 109.365 -0.606 . . . . 0.0 109.365 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 77.3 p -171.26 99.44 0.2 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.427 1.079 . . . . 0.0 109.966 -179.934 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -104.1 77.59 0.28 Allowed Glycine 0 CA--C 1.531 1.035 0 O-C-N 124.535 1.147 . . . . 0.0 111.003 -179.979 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -128.19 -51.71 1.3 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.586 0.815 . . . . 0.0 109.251 -179.938 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 6.8 mm100 -97.58 20.52 11.69 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.496 1.123 . . . . 0.0 110.298 -179.98 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 29.2 t80 -116.64 -11.04 11.06 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.529 1.143 . . . . 0.0 110.97 -179.981 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 17' ' ' GLN . . . . . 0.459 ' HG3' ' CD1' ' A' ' 23' ' ' LEU . 0.8 OUTLIER -115.73 24.63 11.38 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.511 1.132 . . . . 0.0 110.309 -179.993 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -129.69 5.44 5.08 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.511 1.132 . . . . 0.0 110.299 -179.98 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 85.4 m-70 -114.67 -11.25 12.36 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.48 1.112 . . . . 0.0 109.629 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 49.45 45.46 36.79 Favored Glycine 0 CA--C 1.529 0.933 0 O-C-N 124.494 1.121 . . . . 0.0 110.979 -179.937 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -90.67 24.11 2.81 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.535 0.785 . . . . 0.0 110.291 179.955 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -165.02 -63.24 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.469 1.106 . . . . 0.0 109.281 -179.984 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . 0.459 ' CD1' ' HG3' ' A' ' 17' ' ' GLN . 16.0 mt -42.35 -62.28 1.0 Allowed 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.558 1.161 . . . . 0.0 109.325 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 224' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.515 0 O-C-N 124.546 1.154 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 1.2 mp . . . . . 0 N--CA 1.452 -0.341 0 N-CA-C 109.328 -0.619 . . . . 0.0 109.328 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 3.0 p 177.07 176.11 0.36 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.466 1.103 . . . . 0.0 110.051 -179.971 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 39.38 78.53 0.05 OUTLIER Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.555 1.159 . . . . 0.0 110.933 179.967 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -159.23 -62.34 0.07 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.485 0.756 . . . . 0.0 109.275 179.969 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 11.4 mt-30 -77.07 -4.06 42.42 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.536 1.147 . . . . 0.0 110.276 -179.98 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 36.4 t80 -102.64 -10.67 19.04 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.54 1.15 . . . . 0.0 111.001 179.979 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -106.72 28.86 7.5 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.448 1.093 . . . . 0.0 110.29 179.971 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -129.62 5.27 5.1 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.52 1.138 . . . . 0.0 110.291 -179.999 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 92.4 m-70 -113.81 -12.89 12.67 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.496 1.123 . . . . 0.0 109.611 -179.984 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 20' ' ' GLY . . . . . 0.454 ' HA2' ' CD1' ' A' ' 23' ' ' LEU . . . 38.01 43.41 1.32 Allowed Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.511 1.132 . . . . 0.0 110.994 179.977 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.8 OUTLIER -87.23 14.34 7.97 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.503 0.767 . . . . 0.0 110.286 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -171.38 -72.85 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.545 1.153 . . . . 0.0 109.286 179.995 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . 0.454 ' CD1' ' HA2' ' A' ' 20' ' ' GLY . 12.9 mt 53.61 80.99 0.1 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.513 1.133 . . . . 0.0 109.292 179.992 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 224' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.524 0 O-C-N 124.488 1.118 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 4.7 mp . . . . . 0 N--CA 1.452 -0.355 0 N-CA-C 109.319 -0.623 . . . . 0.0 109.319 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 45.8 t 59.23 106.19 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.49 1.119 . . . . 0.0 110.021 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -106.81 77.64 0.24 Allowed Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.486 1.116 . . . . 0.0 111.009 -179.998 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -177.49 -58.96 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.526 0.78 . . . . 0.0 109.255 179.988 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 27.6 mt-30 -73.8 -4.4 34.48 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.54 1.15 . . . . 0.0 110.291 -179.975 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 27.7 t80 -85.27 -12.17 53.08 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.45 1.094 . . . . 0.0 111.02 179.959 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 17' ' ' GLN . . . . . 0.589 ' OE1' HD21 ' A' ' 23' ' ' LEU . 50.0 mm-40 -110.84 31.08 6.28 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.418 1.073 . . . . 0.0 110.363 179.943 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -130.07 5.49 4.93 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.526 1.141 . . . . 0.0 110.297 -179.96 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 77.6 m-70 -113.75 -12.89 12.71 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.459 1.099 . . . . 0.0 109.576 -179.97 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 20' ' ' GLY . . . . . 0.416 ' HA2' HD12 ' A' ' 23' ' ' LEU . . . 47.66 55.31 9.67 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.503 1.127 . . . . 0.0 111.047 -179.954 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -80.43 -1.95 43.66 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.528 0.781 . . . . 0.0 110.339 179.976 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -174.28 -67.48 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.539 1.149 . . . . 0.0 109.262 -179.965 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . 0.589 HD21 ' OE1' ' A' ' 17' ' ' GLN . 5.2 mt 42.89 83.23 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.552 1.157 . . . . 0.0 109.25 -179.989 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 224' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.463 1.102 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 2.3 mp . . . . . 0 N--CA 1.452 -0.335 0 N-CA-C 109.323 -0.621 . . . . 0.0 109.323 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -124.79 168.02 13.8 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.577 1.173 . . . . 0.0 110.024 180.0 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -79.97 68.72 3.2 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.51 1.131 . . . . 0.0 111.019 179.987 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . 0.426 ' O ' ' CB ' ' A' ' 15' ' ' GLN . . . -158.52 152.1 23.25 Favored 'General case' 0 C--N 1.327 -0.409 0 O-C-N 124.485 0.756 . . . . 0.0 109.234 -179.938 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 15' ' ' GLN . . . . . 0.426 ' CB ' ' O ' ' A' ' 14' ' ' ALA . 8.7 tt0 81.78 -4.98 1.54 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.468 1.105 . . . . 0.0 110.302 179.96 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 32.1 t80 -103.79 -10.23 18.43 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.399 1.062 . . . . 0.0 110.941 -179.947 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 17' ' ' GLN . . . . . 0.858 ' NE2' HD13 ' A' ' 23' ' ' LEU . 0.8 OUTLIER -115.96 21.24 13.93 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.517 1.135 . . . . 0.0 110.284 179.971 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 1.1 mt-30 -118.36 5.64 11.83 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.508 1.13 . . . . 0.0 110.26 -179.959 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 75.9 m-70 -113.04 -12.88 13.14 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.523 1.14 . . . . 0.0 109.629 179.959 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 46.34 49.37 15.04 Favored Glycine 0 CA--C 1.529 0.949 0 O-C-N 124.433 1.083 . . . . 0.0 110.988 -179.964 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . 0.456 ' O ' ' HB2' ' A' ' 22' ' ' ALA . 3.3 mmt85 -89.23 18.34 5.19 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.448 0.734 . . . . 0.0 110.307 179.978 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . 0.456 ' HB2' ' O ' ' A' ' 21' ' ' ARG . . . 177.72 -58.92 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.477 1.111 . . . . 0.0 109.274 179.956 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . 0.858 HD13 ' NE2' ' A' ' 17' ' ' GLN . 1.4 mt -71.67 165.76 23.31 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.467 1.104 . . . . 0.0 109.293 179.996 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 224' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.46 1.1 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 1.8 mt . . . . . 0 N--CA 1.453 -0.319 0 N-CA-C 109.335 -0.617 . . . . 0.0 109.335 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -85.06 170.61 12.79 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.51 1.131 . . . . 0.0 109.991 -179.988 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -79.78 68.54 3.2 Favored Glycine 0 CA--C 1.531 1.048 0 O-C-N 124.539 1.149 . . . . 0.0 110.945 -179.953 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -95.97 -59.59 1.82 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.467 0.745 . . . . 0.0 109.298 179.973 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 10.4 tt0 -71.22 -5.59 33.19 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.494 1.121 . . . . 0.0 110.292 -179.976 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 44.5 t80 -80.65 -13.16 59.27 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.453 1.095 . . . . 0.0 111.003 179.993 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 1.9 mt-30 -104.88 30.07 5.79 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.527 1.142 . . . . 0.0 110.369 179.9 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -130.02 5.48 4.95 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.492 1.12 . . . . 0.0 110.28 179.974 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 92.0 m-70 -113.68 -13.05 12.73 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.475 1.109 . . . . 0.0 109.561 179.987 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 38.62 48.04 2.32 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.432 1.083 . . . . 0.0 110.96 179.934 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 12.0 mtp180 -88.18 16.22 6.49 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.519 0.776 . . . . 0.0 110.284 -179.993 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -173.17 -78.15 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.539 1.149 . . . . 0.0 109.331 179.95 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 1.5 mt 41.45 85.3 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.571 1.169 . . . . 0.0 109.359 -179.944 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 224' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.521 1.138 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.452 -0.33 0 N-CA-C 109.271 -0.64 . . . . 0.0 109.271 . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 15.8 m -94.47 170.2 9.65 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.484 1.115 . . . . 0.0 110.013 -179.987 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 140.69 -77.76 0.3 Allowed Glycine 0 CA--C 1.531 1.075 0 O-C-N 124.469 1.106 . . . . 0.0 110.97 -179.974 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -58.66 -50.35 74.19 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.556 0.797 . . . . 0.0 109.255 -179.988 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 6.1 mt-30 -70.83 -5.98 34.49 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.519 1.137 . . . . 0.0 110.281 -179.991 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 14.5 t80 -103.07 -9.53 19.65 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.547 1.155 . . . . 0.0 111.033 -179.958 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -117.1 28.85 8.25 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.487 1.117 . . . . 0.0 110.342 179.951 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -126.87 5.48 6.61 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.503 1.127 . . . . 0.0 110.283 179.974 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 66.4 m-70 -112.34 -12.62 13.54 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.526 1.142 . . . . 0.0 109.646 179.937 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 20' ' ' GLY . . . . . 0.524 ' HA2' HD12 ' A' ' 23' ' ' LEU . . . 49.43 57.08 9.68 Favored Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.527 1.142 . . . . 0.0 110.928 179.914 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -84.61 -9.29 58.42 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.567 0.804 . . . . 0.0 110.33 179.971 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -177.86 -66.54 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.508 1.13 . . . . 0.0 109.255 179.985 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . 0.524 HD12 ' HA2' ' A' ' 20' ' ' GLY . 0.3 OUTLIER 53.02 -178.75 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.499 1.124 . . . . 0.0 109.302 -179.97 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 224' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.518 1.136 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 4.4 mm? . . . . . 0 N--CA 1.452 -0.351 0 N-CA-C 109.318 -0.623 . . . . 0.0 109.318 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER 176.29 155.85 0.23 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.485 1.116 . . . . 0.0 109.983 179.94 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 108.38 -77.83 0.23 Allowed Glycine 0 CA--C 1.531 1.082 0 O-C-N 124.453 1.096 . . . . 0.0 110.944 179.989 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -83.51 53.56 2.56 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.55 0.794 . . . . 0.0 109.236 -179.906 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -115.81 -5.22 12.08 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.468 1.105 . . . . 0.0 110.244 179.999 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 16' ' ' TYR . . . . . 0.46 ' CE2' ' HG3' ' A' ' 17' ' ' GLN . 16.6 p90 -87.23 -29.35 21.76 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.541 1.151 . . . . 0.0 111.074 179.911 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 17' ' ' GLN . . . . . 0.802 ' NE2' HD21 ' A' ' 23' ' ' LEU . 1.3 mt-30 -92.15 34.65 1.01 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.539 1.149 . . . . 0.0 110.34 179.956 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -124.74 5.6 8.14 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.467 1.104 . . . . 0.0 110.305 -179.966 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 79.7 m-70 -112.32 -12.72 13.53 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.518 1.136 . . . . 0.0 109.614 -179.992 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 64.7 37.9 94.95 Favored Glycine 0 CA--C 1.531 1.043 0 O-C-N 124.544 1.153 . . . . 0.0 111.025 179.963 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -86.66 0.02 55.36 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.49 0.759 . . . . 0.0 110.317 -179.987 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -143.27 -56.47 0.41 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.441 1.088 . . . . 0.0 109.336 179.996 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . 0.802 HD21 ' NE2' ' A' ' 17' ' ' GLN . 37.5 mt -40.64 -64.2 0.56 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.449 1.093 . . . . 0.0 109.31 179.969 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 224' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.501 1.126 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.358 0 N-CA-C 109.304 -0.628 . . . . 0.0 109.304 . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 13.1 m 63.41 81.37 0.21 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.532 1.145 . . . . 0.0 109.976 180.0 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -168.12 78.17 0.11 Allowed Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.448 1.092 . . . . 0.0 110.999 179.94 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -114.46 51.6 0.88 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.561 0.801 . . . . 0.0 109.313 179.968 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 81.9 mt-30 -111.6 -4.46 14.75 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.529 1.143 . . . . 0.0 110.294 179.985 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 16.9 p90 -84.53 -29.23 26.1 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.438 1.086 . . . . 0.0 111.006 -179.989 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 1.7 tp60 -92.12 30.74 1.38 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.528 1.142 . . . . 0.0 110.329 -179.98 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -126.24 5.55 7.07 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.49 1.118 . . . . 0.0 110.319 -179.991 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 56.4 m-70 -113.58 -12.49 12.87 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.503 1.127 . . . . 0.0 109.628 -179.982 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 48.68 49.87 26.72 Favored Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.528 1.142 . . . . 0.0 111.033 -179.976 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . 0.547 ' O ' ' HB2' ' A' ' 22' ' ' ALA . 0.0 OUTLIER -84.96 9.32 14.82 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.547 0.792 . . . . 0.0 110.24 -179.983 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . 0.547 ' HB2' ' O ' ' A' ' 21' ' ' ARG . . . 172.73 -67.91 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.47 1.106 . . . . 0.0 109.331 -179.937 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -61.47 -66.49 0.53 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.53 1.144 . . . . 0.0 109.291 -179.993 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 224' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.445 0 O-C-N 124.527 1.142 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.406 HD13 ' HA ' ' A' ' 11' ' ' LEU . 3.1 mm? . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 109.266 -0.642 . . . . 0.0 109.266 . . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -164.91 85.33 0.41 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.454 1.096 . . . . 0.0 110.047 -179.989 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -144.91 80.3 0.23 Allowed Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.515 1.134 . . . . 0.0 110.96 -179.964 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -136.86 59.29 1.7 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.52 0.776 . . . . 0.0 109.347 179.919 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 0.7 OUTLIER -118.69 -5.86 10.66 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.502 1.126 . . . . 0.0 110.292 -179.931 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 17.1 p90 -86.46 -29.29 22.91 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.486 1.116 . . . . 0.0 110.996 -179.991 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 1.2 tt0 -94.41 34.19 1.32 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.484 1.115 . . . . 0.0 110.284 -179.988 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 1.1 mt-30 -129.01 5.49 5.37 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.483 1.114 . . . . 0.0 110.285 180.0 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 73.0 m-70 -112.05 -13.02 13.63 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.562 1.164 . . . . 0.0 109.59 -179.969 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 40.48 39.43 1.72 Allowed Glycine 0 CA--C 1.53 1.027 0 O-C-N 124.514 1.133 . . . . 0.0 110.952 179.981 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . 0.541 ' O ' ' HB2' ' A' ' 22' ' ' ALA . 0.2 OUTLIER -78.19 -0.12 27.19 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.493 0.76 . . . . 0.0 110.321 -179.983 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . 0.541 ' HB2' ' O ' ' A' ' 21' ' ' ARG . . . 173.76 -57.45 0.01 OUTLIER 'General case' 0 C--N 1.327 -0.412 0 O-C-N 124.419 1.075 . . . . 0.0 109.311 179.992 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 5.2 tp -89.44 -61.82 1.61 Allowed 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.513 1.133 . . . . 0.0 109.291 179.988 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 224' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.496 1.122 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.452 -0.349 0 N-CA-C 109.309 -0.626 . . . . 0.0 109.309 . . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 16.9 m -119.54 87.95 2.84 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.511 1.132 . . . . 0.0 110.051 179.99 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -173.69 77.75 0.08 OUTLIER Glycine 0 CA--C 1.529 0.954 0 O-C-N 124.56 1.162 . . . . 0.0 110.966 -179.942 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -143.14 43.88 1.55 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.44 0.729 . . . . 0.0 109.285 179.949 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 2.7 pt20 -90.61 -5.25 56.11 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.493 1.12 . . . . 0.0 110.263 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 17.1 p90 -86.25 -29.28 23.23 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.51 1.131 . . . . 0.0 111.006 179.992 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 2.7 tm0? -92.1 30.59 1.4 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.428 1.08 . . . . 0.0 110.342 179.941 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -126.18 5.59 7.11 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.508 1.13 . . . . 0.0 110.232 -179.953 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 67.5 m-70 -113.46 -12.03 13.01 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.499 1.124 . . . . 0.0 109.621 179.958 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 44.68 42.8 7.72 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.556 1.16 . . . . 0.0 110.969 179.965 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -86.0 10.91 12.77 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.472 0.748 . . . . 0.0 110.319 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -175.59 -70.58 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.49 1.119 . . . . 0.0 109.255 179.972 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 7.4 mt -72.33 -61.02 1.95 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.504 1.128 . . . . 0.0 109.303 -179.991 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 224' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.51 0 O-C-N 124.516 1.135 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 3.8 mp . . . . . 0 N--CA 1.452 -0.361 0 N-CA-C 109.292 -0.633 . . . . 0.0 109.292 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 61.2 p -69.35 84.35 0.39 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.458 1.099 . . . . 0.0 109.939 -179.972 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -113.65 81.43 0.29 Allowed Glycine 0 CA--C 1.529 0.958 0 O-C-N 124.539 1.149 . . . . 0.0 111.017 179.944 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -157.43 -45.76 0.07 Allowed 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.463 0.743 . . . . 0.0 109.279 -179.941 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 0.8 OUTLIER -73.27 -3.55 27.6 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.498 1.124 . . . . 0.0 110.355 179.987 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 13.1 p90 -70.28 -29.51 66.28 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.526 1.141 . . . . 0.0 111.01 179.972 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 22.6 tp60 -91.03 32.75 0.98 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.508 1.13 . . . . 0.0 110.295 -179.972 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -130.1 5.55 4.92 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.544 1.153 . . . . 0.0 110.244 179.984 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 81.9 m-70 -109.88 -12.84 14.53 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.495 1.122 . . . . 0.0 109.552 -179.947 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 38.86 33.33 0.21 Allowed Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.542 1.151 . . . . 0.0 111.058 -179.899 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 2.5 mtt180 -77.85 0.36 24.25 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.595 0.82 . . . . 0.0 110.283 -179.973 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -168.63 -71.98 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.523 1.139 . . . . 0.0 109.313 179.951 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -59.94 123.97 18.73 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.508 1.13 . . . . 0.0 109.361 179.954 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 224' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.415 0 O-C-N 124.448 1.092 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 021 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 N--CA 1.452 -0.333 0 N-CA-C 109.306 -0.628 . . . . 0.0 109.306 . . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 1.2 m -158.15 111.94 2.49 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.515 1.135 . . . . 0.0 109.956 -179.979 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . 0.53 ' O ' ' HB3' ' A' ' 14' ' ' ALA . . . -42.01 -77.36 0.08 OUTLIER Glycine 0 CA--C 1.529 0.958 0 O-C-N 124.502 1.126 . . . . 0.0 111.009 179.984 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . 0.53 ' HB3' ' O ' ' A' ' 13' ' ' GLY . . . 73.22 170.84 0.31 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.471 0.748 . . . . 0.0 109.275 179.958 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 15' ' ' GLN . . . . . 0.459 ' CB ' ' O ' ' A' ' 14' ' ' ALA . 0.7 OUTLIER 83.47 -8.18 1.1 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.481 1.113 . . . . 0.0 110.3 179.985 . . . . . . . . 3 3 . 1 . 021 nuclear nobuild full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 13.1 p90 -94.21 -29.5 15.07 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.476 1.11 . . . . 0.0 111.012 179.993 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 32.8 tt0 -84.86 10.17 12.33 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.478 1.111 . . . . 0.0 110.271 179.998 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 2.5 mt-30 -100.0 5.58 45.13 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.533 1.145 . . . . 0.0 110.244 -179.975 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 92.4 m-70 -109.54 -12.63 14.66 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.458 1.098 . . . . 0.0 109.562 -179.98 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 43.39 36.65 3.19 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.524 1.14 . . . . 0.0 111.008 -179.954 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -88.38 15.26 8.04 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.482 0.754 . . . . 0.0 110.327 179.961 . . . . . . . . 2 2 . 1 . 021 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -166.67 -68.79 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.521 1.138 . . . . 0.0 109.371 179.986 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 1.2 mp -75.29 138.99 42.22 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.488 1.117 . . . . 0.0 109.294 179.974 . . . . . . . . 1 1 . 1 . 021 nuclear nobuild full ' A' A ' 224' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.523 0 O-C-N 124.524 1.14 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 022 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.527 HD12 ' O ' ' A' ' 11' ' ' LEU . 1.4 pp . . . . . 0 N--CA 1.452 -0.342 0 N-CA-C 109.325 -0.62 . . . . 0.0 109.325 . . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 3.1 m -175.44 133.66 0.3 Allowed 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.602 1.189 . . . . 0.0 109.961 -179.965 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . 108.91 -78.37 0.24 Allowed Glycine 0 CA--C 1.53 1.025 0 O-C-N 124.523 1.139 . . . . 0.0 111.027 179.987 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . 0.459 ' O ' ' CB ' ' A' ' 15' ' ' GLN . . . 59.33 165.16 0.05 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.553 0.796 . . . . 0.0 109.317 179.987 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 15' ' ' GLN . . . . . 0.459 ' CB ' ' O ' ' A' ' 14' ' ' ALA . 0.7 OUTLIER 83.64 -8.48 1.06 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.555 1.16 . . . . 0.0 110.323 -179.994 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 14.4 p90 -94.57 -29.41 14.9 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.484 1.115 . . . . 0.0 110.957 179.989 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 28.2 tt0 -91.01 32.2 1.03 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.451 1.094 . . . . 0.0 110.26 -179.989 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -124.77 5.53 8.12 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.505 1.128 . . . . 0.0 110.289 -179.994 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 63.7 m-70 -113.47 -12.71 12.9 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.516 1.135 . . . . 0.0 109.618 179.991 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 20' ' ' GLY . . . . . 0.639 ' HA2' HD12 ' A' ' 23' ' ' LEU . . . 61.8 41.71 99.66 Favored Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.547 1.154 . . . . 0.0 111.048 -179.969 . . . . . . . . 2 2 . 1 . 022 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 2.1 mmt85 -87.64 11.63 14.62 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.464 0.743 . . . . 0.0 110.323 179.994 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -173.38 -67.2 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.498 1.124 . . . . 0.0 109.303 179.911 . . . . . . . . 1 1 . 1 . 022 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . 0.639 HD12 ' HA2' ' A' ' 20' ' ' GLY . 0.2 OUTLIER 41.43 68.56 0.43 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.526 1.141 . . . . 0.0 109.297 179.977 . . . . . . . . 3 3 . 1 . 022 nuclear nobuild full ' A' A ' 224' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.528 1.143 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 023 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 1.2 mp . . . . . 0 N--CA 1.452 -0.333 0 N-CA-C 109.295 -0.631 . . . . 0.0 109.295 . . . . . . . . . 0 0 . 1 . 023 nuclear nobuild full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 0.1 OUTLIER -74.78 138.42 42.61 Favored 'General case' 0 C--N 1.326 -0.436 0 O-C-N 124.475 1.109 . . . . 0.0 109.96 -179.97 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -86.11 70.49 2.99 Favored Glycine 0 CA--C 1.53 1.007 0 O-C-N 124.525 1.141 . . . . 0.0 110.964 179.977 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . . . . . . . . . . . -152.7 54.74 0.79 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.555 0.797 . . . . 0.0 109.229 -179.98 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 36.5 mm-40 -117.45 -5.77 11.23 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.493 1.121 . . . . 0.0 110.299 179.946 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 16' ' ' TYR . . . . . 0.542 ' CE1' ' HB2' ' A' ' 17' ' ' GLN . 16.6 p90 -85.14 -29.15 25.02 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.556 1.16 . . . . 0.0 110.935 -179.959 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 17' ' ' GLN . . . . . 0.855 ' OE1' HD23 ' A' ' 23' ' ' LEU . 23.0 tp60 -93.26 34.73 1.12 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.55 1.156 . . . . 0.0 110.31 179.994 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -130.35 5.63 4.82 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.589 1.181 . . . . 0.0 110.291 179.97 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 90.1 m-70 -112.97 -13.98 13.06 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.527 1.142 . . . . 0.0 109.576 179.99 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 37.62 33.56 0.13 Allowed Glycine 0 CA--C 1.53 0.974 0 O-C-N 124.516 1.135 . . . . 0.0 110.973 179.947 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -79.45 -0.07 31.51 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.449 0.735 . . . . 0.0 110.286 -179.986 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -166.38 -80.88 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.423 1.077 . . . . 0.0 109.259 -179.991 . . . . . . . . 1 1 . 1 . 023 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . 0.855 HD23 ' OE1' ' A' ' 17' ' ' GLN . 1.8 tp -45.56 138.32 4.53 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.431 1.082 . . . . 0.0 109.318 179.942 . . . . . . . . 2 2 . 1 . 023 nuclear nobuild full ' A' A ' 224' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.45 0 O-C-N 124.439 1.087 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 024 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 N--CA 1.452 -0.346 0 N-CA-C 109.339 -0.615 . . . . 0.0 109.339 . . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 10.1 m 60.83 -164.75 0.23 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.527 1.142 . . . . 0.0 109.962 179.975 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . 0.547 ' O ' ' CE1' ' A' ' 16' ' ' TYR . . . -80.88 69.07 3.3 Favored Glycine 0 CA--C 1.53 1.003 0 O-C-N 124.499 1.124 . . . . 0.0 110.999 -179.982 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . 0.457 ' O ' ' CB ' ' A' ' 15' ' ' GLN . . . -111.63 177.16 4.74 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.438 0.729 . . . . 0.0 109.286 -179.981 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 15' ' ' GLN . . . . . 0.457 ' CB ' ' O ' ' A' ' 14' ' ' ALA . 11.8 tt0 83.68 -8.45 1.06 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.522 1.139 . . . . 0.0 110.273 179.965 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 16' ' ' TYR . . . . . 0.547 ' CE1' ' O ' ' A' ' 13' ' ' GLY . 11.9 p90 -94.29 -29.65 14.94 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.43 1.081 . . . . 0.0 110.977 -179.992 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 6.6 tm0? -84.32 9.29 13.46 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.487 1.117 . . . . 0.0 110.346 -179.989 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -104.46 5.57 34.24 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.388 1.055 . . . . 0.0 110.305 179.965 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 94.8 m-70 -109.59 -11.75 14.74 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.651 1.22 . . . . 0.0 109.629 179.969 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 47.81 43.27 22.8 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.508 1.13 . . . . 0.0 110.956 179.983 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . 0.494 ' O ' ' HB2' ' A' ' 22' ' ' ALA . 0.0 OUTLIER -87.94 15.62 6.99 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.517 0.774 . . . . 0.0 110.269 -179.989 . . . . . . . . 3 3 . 1 . 024 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . 0.494 ' HB2' ' O ' ' A' ' 21' ' ' ARG . . . 175.76 -69.17 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.524 1.14 . . . . 0.0 109.355 -179.976 . . . . . . . . 2 2 . 1 . 024 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 6.8 mp -53.81 159.88 1.55 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.487 1.117 . . . . 0.0 109.253 -179.998 . . . . . . . . 1 1 . 1 . 024 nuclear nobuild full ' A' A ' 224' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.448 0 O-C-N 124.469 1.106 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 025 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.452 -0.331 0 N-CA-C 109.291 -0.633 . . . . 0.0 109.291 . . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 12' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -41.83 136.34 2.04 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.522 1.138 . . . . 0.0 109.915 179.991 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 13' ' ' GLY . . . . . . . . . . . . . . . -136.82 -76.56 0.07 OUTLIER Glycine 0 CA--C 1.529 0.966 0 O-C-N 124.493 1.12 . . . . 0.0 110.985 179.983 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 14' ' ' ALA . . . . . 0.405 ' O ' ' CD ' ' A' ' 15' ' ' GLN . . . -42.2 106.99 0.07 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.503 0.767 . . . . 0.0 109.284 -179.959 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 15' ' ' GLN . . . . . 0.405 ' CD ' ' O ' ' A' ' 14' ' ' ALA . 0.0 OUTLIER 168.31 -30.24 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.496 1.123 . . . . 0.0 110.379 179.998 . . . . . . . . 3 3 . 1 . 025 nuclear nobuild full ' A' A ' 16' ' ' TYR . . . . . . . . . . . . . 17.6 p90 -86.03 -29.21 23.62 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.509 1.131 . . . . 0.0 110.96 -179.984 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 17' ' ' GLN . . . . . . . . . . . . . 0.2 OUTLIER -91.85 32.13 1.16 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.49 1.118 . . . . 0.0 110.213 -179.895 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 18' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -128.68 5.4 5.56 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.517 1.136 . . . . 0.0 110.342 -179.987 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 19' ' ' HIS . . . . . . . . . . . . . 81.2 m-70 -112.14 -12.65 13.63 Favored 'General case' 0 C--N 1.326 -0.425 0 O-C-N 124.511 1.132 . . . . 0.0 109.674 179.975 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 20' ' ' GLY . . . . . . . . . . . . . . . 44.73 41.34 7.08 Favored Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.457 1.098 . . . . 0.0 110.987 -179.987 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 21' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -86.0 8.76 19.29 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.486 0.756 . . . . 0.0 110.292 -179.996 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 22' ' ' ALA . . . . . . . . . . . . . . . -163.56 -71.23 0.04 OUTLIER 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.502 1.126 . . . . 0.0 109.3 179.993 . . . . . . . . 1 1 . 1 . 025 nuclear nobuild full ' A' A ' 23' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER 42.78 69.05 0.42 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.524 1.14 . . . . 0.0 109.323 -179.996 . . . . . . . . 2 2 . 1 . 025 nuclear nobuild full ' A' A ' 224' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.496 1.122 . . . . 0.0 . . . . . . . . . . 0 0 . 1 stop_ save_