data_2bp4_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 2bp4 _Structure_validation_residue.Date_analyzed 2016-10-07 loop_ _Residue_analysis_software.Software_ID _Residue_analysis_software.Software_label _Residue_analysis_software.Method_ID _Residue_analysis_software.Method_label _Residue_analysis_software.Entry_ID _Residue_analysis_software.Structure_validation_oneline_list_ID 1 MolProbity . . ? 1 2 CYRANGE . . ? 1 stop_ loop_ _Residue_analysis.ID _Residue_analysis.PDB_model_num _Residue_analysis.Hydrogen_positions _Residue_analysis.MolProbity_flips _Residue_analysis.Cyrange_core_flag _Residue_analysis.Two_letter_chain_ID _Residue_analysis.PDB_strand_ID _Residue_analysis.PDB_residue_no _Residue_analysis.PDB_ins_code _Residue_analysis.PDB_residue_name _Residue_analysis.Assembly_ID _Residue_analysis.Entity_assembly_ID _Residue_analysis.Entity_ID _Residue_analysis.Comp_ID _Residue_analysis.Comp_index_ID _Residue_analysis.Clash_value _Residue_analysis.Clash_source_PDB_atom_name _Residue_analysis.Clash_destination_PDB_atom_name _Residue_analysis.Clash_destination_PDB_strand_ID _Residue_analysis.Clash_destination_PDB_residue_no _Residue_analysis.Clash_destination_PDB_ins_code _Residue_analysis.Clash_destination_PDB_residue_name _Residue_analysis.Cbeta_deviation_value _Residue_analysis.Rotamer_score _Residue_analysis.Rotamer_name _Residue_analysis.Ramachandran_phi _Residue_analysis.Ramachandran_psi _Residue_analysis.Ramachandran_score _Residue_analysis.Ramachandran_evaluation _Residue_analysis.Ramachandran_type _Residue_analysis.Bond_outlier_count _Residue_analysis.Worst_bond _Residue_analysis.Worst_bond_value _Residue_analysis.Worst_bond_sigma _Residue_analysis.Angle_outlier_count _Residue_analysis.Worst_angle _Residue_analysis.Worst_angle_value _Residue_analysis.Worst_angle_sigma _Residue_analysis.RNA_phosphate_perpendicular_outlier _Residue_analysis.RNA_suitness_score _Residue_analysis.RNA_suite_conformer _Residue_analysis.RNA_suite_triage _Residue_analysis.Max_b_factor _Residue_analysis.Tau_angle _Residue_analysis.Omega_dihedral _Residue_analysis.Disulfide_chi1 _Residue_analysis.Disulfide_chi2 _Residue_analysis.Disulfide_chi3 _Residue_analysis.Disulfide_ss_angle _Residue_analysis.Disulfide_ss _Residue_analysis.Disulfide_ss_angle_prime _Residue_analysis.Disulfide_chi2prime _Residue_analysis.Disulfide_chi1prime _Residue_analysis.Outlier_count_separate_geometry _Residue_analysis.Outlier_count _Residue_analysis.Entry_ID _Residue_analysis.Structure_validation_residue_list_ID . 001 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 36.2 tt0 . . . . . 0 N--CA 1.454 -0.274 0 N-CA-C 110.258 -0.275 . . . . 1.0 110.258 . . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 20.9 t80 -66.06 -42.7 89.12 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.473 1.108 . . . . 1.0 111.022 -177.616 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 78.7 mtt-85 -62.1 -40.75 96.92 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.447 1.092 . . . . 1.0 110.307 -179.747 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 43.2 m-70 -69.71 -43.91 71.44 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.49 1.119 . . . . 1.0 109.581 -177.799 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 22.4 t70 -62.0 -49.76 74.77 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.52 1.137 . . . . 1.0 109.329 -178.558 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 22.6 t -62.58 -36.57 83.1 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.514 1.134 . . . . 1.0 110.021 -178.316 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -61.53 -51.21 59.22 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.51 1.131 . . . . 1.0 111.021 178.347 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 31.7 t80 -62.17 -45.64 92.51 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.524 0.779 . . . . 1.0 111.027 -179.002 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 31.4 mm-40 -59.81 -51.14 71.02 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.531 1.144 . . . . 1.0 110.327 -176.903 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 50.3 t . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.513 1.133 . . . . 1.0 109.329 -171.699 . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 28.8 mm-40 . . . . . 0 N--CA 1.454 -0.268 0 N-CA-C 110.321 -0.252 . . . . 1.0 110.321 . . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 64.7 t80 -56.3 -44.49 79.92 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.505 1.128 . . . . 1.0 111.018 177.665 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 76.1 mtm180 -71.59 -34.3 69.77 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.441 1.088 . . . . 1.0 110.298 -177.24 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 8.8 m-70 -61.84 -51.03 69.91 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.483 1.115 . . . . 1.0 109.592 177.096 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 47.5 m-20 -61.37 -48.79 79.66 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.552 1.157 . . . . 1.0 109.323 -178.661 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 34.7 t -58.89 -40.78 85.44 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.554 1.159 . . . . 1.0 109.989 -177.343 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -60.88 -46.35 94.71 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.424 1.077 . . . . 1.0 110.952 -179.509 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 5.3 t80 -64.4 -44.25 91.88 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.514 0.773 . . . . 1.0 111.005 179.833 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 42.6 mt-10 -58.67 -41.82 87.02 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.519 1.137 . . . . 1.0 110.295 -177.669 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 31.9 t . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.468 1.105 . . . . 1.0 109.358 -177.038 . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 3.3 mp0 . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 110.323 -0.251 . . . . 1.0 110.323 . . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 52.9 t80 -58.59 -43.93 89.68 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.486 1.116 . . . . 1.0 111.002 -179.515 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 82.2 mtp180 -65.63 -37.37 86.38 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.535 1.147 . . . . 1.0 110.299 -177.658 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 55.7 m-70 -67.25 -45.68 76.0 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.487 1.117 . . . . 1.0 109.583 179.391 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 66.3 m-20 -61.53 -49.27 77.37 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.49 1.119 . . . . 1.0 109.293 -178.725 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 27.6 t -62.08 -34.99 77.33 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.466 1.103 . . . . 1.0 109.991 -178.424 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -62.61 -46.88 92.82 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.421 1.076 . . . . 1.0 111.017 178.863 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 2.8 t80 -63.93 -43.46 95.8 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.496 0.762 . . . . 1.0 110.964 178.338 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 32.3 mt-10 -58.14 -40.38 81.18 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.486 1.116 . . . . 1.0 110.295 -178.506 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 24.8 t . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.464 1.103 . . . . 1.0 109.267 -176.806 . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 29.1 mm-40 . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 110.27 -0.27 . . . . 1.0 110.27 . . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 58.9 t80 -64.87 -42.28 94.96 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.499 1.124 . . . . 1.0 111.034 178.479 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 96.2 mtm-85 -75.65 -30.01 59.31 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.495 1.122 . . . . 1.0 110.288 -176.989 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 12.9 m-70 -61.23 -51.41 69.07 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.472 1.108 . . . . 1.0 109.583 173.249 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 36.3 t70 -65.37 -37.67 87.74 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.528 1.143 . . . . 1.0 109.307 -176.645 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 70.0 m -59.44 -46.02 89.93 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.516 1.135 . . . . 1.0 110.022 177.515 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -60.98 -44.72 97.84 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.483 1.114 . . . . 1.0 111.024 -179.999 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 3.8 t80 -63.11 -46.93 85.0 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.506 0.768 . . . . 1.0 111.007 -178.984 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 19.0 mm-40 -56.96 -39.24 74.2 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.523 1.14 . . . . 1.0 110.302 -177.848 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 37.6 t . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.522 1.139 . . . . 1.0 109.331 -178.813 . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 2.4 pm0 . . . . . 0 N--CA 1.453 -0.297 0 N-CA-C 110.318 -0.253 . . . . 1.0 110.318 . . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 65.2 t80 -61.53 -45.45 94.13 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.514 1.134 . . . . 1.0 110.993 176.031 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 82.7 mtm180 -70.91 -36.84 72.87 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.5 1.125 . . . . 1.0 110.297 -178.905 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 19.5 m-70 -62.66 -48.28 80.0 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.499 1.125 . . . . 1.0 109.599 179.385 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 38.3 t70 -64.77 -41.81 95.58 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.463 1.102 . . . . 1.0 109.273 -177.903 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 66.3 m -57.62 -45.48 85.33 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.506 1.129 . . . . 1.0 109.983 178.544 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -60.84 -46.92 93.56 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.464 1.102 . . . . 1.0 111.008 -179.46 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 0.0 OUTLIER -60.62 -47.95 83.97 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.544 0.791 . . . . 1.0 110.98 -178.955 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 31.2 mm-40 -58.73 -49.95 75.72 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.502 1.126 . . . . 1.0 110.25 -177.96 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 31.1 t . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.513 1.133 . . . . 1.0 109.273 -175.905 . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 47.6 mt-10 . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 110.299 -0.259 . . . . 1.0 110.299 . . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 56.7 t80 -57.89 -48.0 81.12 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.476 1.11 . . . . 1.0 111.013 174.873 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 76.4 mtt85 -65.73 -36.11 82.64 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.467 1.104 . . . . 1.0 110.307 -178.468 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 55.6 t60 -64.7 -54.28 34.11 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.473 1.108 . . . . 1.0 109.605 -179.069 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 89.6 m-20 -65.22 -36.83 85.37 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.443 1.09 . . . . 1.0 109.3 -174.677 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 44.4 t -60.09 -53.95 51.67 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.552 1.158 . . . . 1.0 109.997 177.018 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -59.84 -40.92 97.38 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.51 1.131 . . . . 1.0 111.006 -177.58 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 62.6 t80 -57.92 -51.67 68.67 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.482 0.754 . . . . 1.0 111.018 179.49 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 34.9 mm-40 -72.32 -26.37 61.92 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.559 1.162 . . . . 1.0 110.3 -172.706 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 7.1 t . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.543 1.152 . . . . 1.0 109.303 177.378 . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 3.0 mp0 . . . . . 0 N--CA 1.453 -0.304 0 N-CA-C 110.275 -0.268 . . . . 1.0 110.275 . . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 39.4 t80 -61.16 -46.25 91.31 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.5 1.125 . . . . 1.0 110.984 -176.692 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 56.9 mtt85 -64.37 -36.43 84.11 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.511 1.132 . . . . 1.0 110.29 -177.639 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 56.7 t60 -67.31 -53.28 31.17 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.496 1.122 . . . . 1.0 109.59 -178.958 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 93.3 m-20 -64.62 -40.2 95.07 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.502 1.126 . . . . 1.0 109.31 -174.461 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 35.0 t -61.12 -48.44 81.64 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.483 1.115 . . . . 1.0 109.975 178.179 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -59.13 -46.23 94.09 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.509 1.13 . . . . 1.0 111.054 -179.059 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 57.3 t80 -58.16 -47.22 84.04 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.521 0.777 . . . . 1.0 111.002 178.848 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 5.6 mt-10 -58.78 -46.99 86.26 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.543 1.152 . . . . 1.0 110.285 -178.387 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 25.3 t . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.488 1.118 . . . . 1.0 109.281 -176.307 . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 39.4 tt0 . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 110.33 -0.248 . . . . 1.0 110.33 . . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 38.8 t80 -63.24 -44.28 95.65 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.531 1.144 . . . . 1.0 111.054 -176.105 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 39.2 mtm105 -63.7 -33.93 76.73 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.496 1.122 . . . . 1.0 110.299 -178.298 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 23.2 t-160 -69.6 -47.15 64.48 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.503 1.127 . . . . 1.0 109.609 179.304 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 20.1 m-20 -62.22 -43.96 97.66 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.511 1.132 . . . . 1.0 109.286 -178.79 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 20.8 t -62.4 -39.13 92.24 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.445 1.091 . . . . 1.0 109.991 -178.982 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -62.03 -45.4 96.18 Favored Glycine 0 CA--C 1.531 1.048 0 O-C-N 124.509 1.13 . . . . 1.0 110.991 179.367 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 38.4 t80 -65.77 -44.3 86.25 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.549 0.793 . . . . 1.0 111.006 -179.2 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 30.7 mm-40 -59.91 -36.27 76.64 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.514 1.134 . . . . 1.0 110.247 -177.011 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 24.7 t . . . . . 0 C--N 1.325 -0.497 0 O-C-N 124.507 1.129 . . . . 1.0 109.307 -177.523 . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 32.8 tt0 . . . . . 0 N--CA 1.454 -0.252 0 N-CA-C 110.272 -0.27 . . . . 1.0 110.272 . . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 51.7 t80 -57.32 -46.05 83.61 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.466 1.104 . . . . 1.0 111.038 178.494 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 85.2 mtm180 -65.65 -34.98 79.48 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.521 1.138 . . . . 1.0 110.307 -178.089 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 23.0 t-160 -65.75 -48.53 71.55 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.515 1.134 . . . . 1.0 109.653 179.913 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 18.1 m-20 -62.03 -47.24 85.65 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.47 1.106 . . . . 1.0 109.299 -179.788 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 26.6 t -57.45 -43.45 83.95 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.53 1.144 . . . . 1.0 110.0 -178.152 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -60.21 -46.0 95.03 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.542 1.151 . . . . 1.0 111.017 -179.544 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 3.2 t80 -63.34 -45.63 90.33 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.546 0.792 . . . . 1.0 111.011 179.095 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 31.5 mt-10 -56.03 -50.33 71.22 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.53 1.144 . . . . 1.0 110.308 -179.701 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 41.5 t . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.486 1.116 . . . . 1.0 109.296 -176.181 . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 20.5 mm-40 . . . . . 0 N--CA 1.454 -0.273 0 N-CA-C 110.29 -0.263 . . . . 1.0 110.29 . . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 57.5 t80 -56.01 -43.85 78.13 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.465 1.103 . . . . 1.0 111.028 -178.283 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 82.7 mtm180 -69.14 -35.69 76.65 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.517 1.136 . . . . 1.0 110.331 -176.078 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 21.4 t-160 -66.44 -47.33 73.5 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.457 1.098 . . . . 1.0 109.544 -179.74 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 69.2 m-20 -63.96 -40.88 97.42 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.538 1.148 . . . . 1.0 109.303 -179.498 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 70.9 m -60.61 -47.68 85.16 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.543 1.152 . . . . 1.0 109.985 179.699 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -60.56 -43.25 99.1 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.558 1.161 . . . . 1.0 111.015 -178.992 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 50.7 t80 -58.94 -44.59 91.43 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.528 0.781 . . . . 1.0 110.963 179.273 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 1.9 mt-10 -65.66 -37.28 86.09 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.492 1.12 . . . . 1.0 110.28 -175.087 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 35.8 t . . . . . 0 C--N 1.326 -0.449 0 O-C-N 124.414 1.071 . . . . 1.0 109.303 -178.523 . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 3.4 mp0 . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 110.264 -0.272 . . . . 1.0 110.264 . . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 52.8 t80 -57.03 -45.23 83.28 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.492 1.12 . . . . 1.0 111.006 -178.031 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 76.7 mtm180 -73.32 -34.39 65.67 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.466 1.104 . . . . 1.0 110.266 -175.812 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 58.3 t60 -65.51 -54.49 27.4 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.561 1.163 . . . . 1.0 109.59 -179.53 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 83.2 m-20 -64.05 -36.47 84.09 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.485 1.115 . . . . 1.0 109.255 -175.959 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 41.0 t -61.86 -52.86 62.42 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.471 1.107 . . . . 1.0 109.996 178.282 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -59.7 -43.47 97.76 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.529 1.143 . . . . 1.0 111.053 -176.967 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 14.2 t80 -55.17 -51.28 66.99 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.494 0.761 . . . . 1.0 110.984 179.35 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 4.1 mm-40 -67.03 -39.58 87.03 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.491 1.119 . . . . 1.0 110.311 -175.486 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 4.3 t . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.462 1.101 . . . . 1.0 109.305 -176.038 . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 33.4 tt0 . . . . . 0 N--CA 1.454 -0.253 0 N-CA-C 110.296 -0.261 . . . . 1.0 110.296 . . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 63.7 t80 -56.46 -45.09 81.06 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.524 1.14 . . . . 1.0 111.008 179.619 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 82.8 mtm180 -68.43 -34.46 76.02 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.483 1.114 . . . . 1.0 110.304 -176.286 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 25.2 m-70 -65.99 -46.04 79.47 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.47 1.106 . . . . 1.0 109.608 178.566 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 56.2 m-20 -63.69 -44.1 94.67 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.515 1.134 . . . . 1.0 109.296 -179.029 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 22.7 t -62.47 -37.35 85.61 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.499 1.124 . . . . 1.0 109.998 -179.518 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -64.91 -45.96 90.86 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.512 1.133 . . . . 1.0 110.969 179.683 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 36.6 t80 -65.46 -40.4 93.17 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.527 0.78 . . . . 1.0 111.021 -179.081 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 11.5 mm-40 -60.69 -48.14 83.11 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.493 1.121 . . . . 1.0 110.316 -179.513 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 26.5 t . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.502 1.127 . . . . 1.0 109.28 -175.117 . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 27.8 mm-40 . . . . . 0 N--CA 1.453 -0.288 0 N-CA-C 110.265 -0.272 . . . . 1.0 110.265 . . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 52.1 t80 -59.5 -46.26 89.32 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.495 1.122 . . . . 1.0 111.015 175.791 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 82.5 mtt85 -69.33 -35.08 75.56 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.542 1.151 . . . . 1.0 110.287 -177.45 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 9.7 m-70 -63.39 -47.23 82.9 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.525 1.14 . . . . 1.0 109.574 177.632 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 38.8 t70 -66.17 -42.6 88.73 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.461 1.101 . . . . 1.0 109.314 -176.449 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 23.2 t -60.11 -41.95 93.7 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.449 1.093 . . . . 1.0 110.019 179.056 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -65.57 -44.91 91.99 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.478 1.111 . . . . 1.0 110.949 179.406 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 30.9 t80 -57.13 -47.21 81.69 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.517 0.775 . . . . 1.0 110.953 178.341 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 17.4 mm-40 -64.71 -40.8 95.97 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.54 1.15 . . . . 1.0 110.321 -175.813 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 9.2 t . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.518 1.136 . . . . 1.0 109.321 -179.106 . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 33.2 tt0 . . . . . 0 N--CA 1.452 -0.342 0 N-CA-C 110.331 -0.248 . . . . 1.0 110.331 . . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 35.7 t80 -60.47 -45.45 93.67 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.523 1.14 . . . . 1.0 110.971 -176.453 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 47.3 mtt85 -66.86 -32.88 74.45 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.493 1.121 . . . . 1.0 110.349 -179.088 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 21.2 t-160 -67.5 -48.12 68.02 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.5 1.125 . . . . 1.0 109.617 -179.76 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 54.2 m-20 -63.05 -42.26 99.68 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.516 1.135 . . . . 1.0 109.311 -179.502 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 15.9 t -62.4 -42.47 99.45 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.487 1.117 . . . . 1.0 109.946 -179.998 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -64.32 -42.78 97.62 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.506 1.129 . . . . 1.0 110.986 -178.633 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 40.6 t80 -64.16 -42.48 96.73 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.452 0.737 . . . . 1.0 110.983 -179.739 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 31.9 mm-40 -65.46 -36.7 84.69 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.517 1.136 . . . . 1.0 110.292 -177.313 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 14.5 t . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.492 1.12 . . . . 1.0 109.276 179.819 . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 3.3 mp0 . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 110.281 -0.266 . . . . 1.0 110.281 . . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 65.0 t80 -59.86 -47.12 87.04 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.527 1.142 . . . . 1.0 111.005 -176.272 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 85.4 mtm180 -67.06 -38.02 85.05 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.488 1.118 . . . . 1.0 110.318 -177.353 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 51.3 t60 -60.9 -54.39 45.6 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.498 1.124 . . . . 1.0 109.599 178.807 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 94.9 m-20 -63.5 -43.04 98.36 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.492 1.12 . . . . 1.0 109.28 -174.869 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 43.7 t -56.63 -50.42 72.07 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.478 1.111 . . . . 1.0 109.987 177.616 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -60.3 -46.91 93.42 Favored Glycine 0 CA--C 1.529 0.952 0 O-C-N 124.541 1.15 . . . . 1.0 111.024 -177.777 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 30.9 t80 -57.85 -47.77 81.74 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.488 0.758 . . . . 1.0 110.97 178.738 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 34.4 mt-10 -64.82 -37.73 88.6 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.507 1.129 . . . . 1.0 110.291 -175.896 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 16.3 t . . . . . 0 C--N 1.324 -0.507 0 O-C-N 124.51 1.131 . . . . 1.0 109.231 -179.959 . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 28.5 tt0 . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 110.315 -0.254 . . . . 1.0 110.315 . . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 68.5 t80 -56.79 -47.89 79.18 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.499 1.124 . . . . 1.0 110.977 177.049 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 82.4 mtm180 -66.74 -38.33 86.42 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.499 1.125 . . . . 1.0 110.301 -177.255 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 64.0 t60 -62.23 -52.06 65.27 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.504 1.127 . . . . 1.0 109.633 179.662 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 37.5 t70 -66.11 -44.16 85.08 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.458 1.099 . . . . 1.0 109.316 -174.508 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 32.7 t -57.88 -48.14 80.72 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.546 1.154 . . . . 1.0 109.998 179.136 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -59.89 -47.17 92.3 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.534 1.146 . . . . 1.0 111.006 -178.417 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 37.1 t80 -58.95 -45.36 90.66 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.448 0.734 . . . . 1.0 111.002 179.383 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 3.2 mm-40 -63.43 -43.56 97.12 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.511 1.132 . . . . 1.0 110.266 -176.921 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 31.6 t . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.476 1.11 . . . . 1.0 109.272 -175.34 . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 34.9 tt0 . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 110.299 -0.26 . . . . 1.0 110.299 . . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 8.4 t80 -66.45 -45.98 77.94 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.448 1.093 . . . . 1.0 111.013 -177.567 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 36.4 mtt180 -61.34 -37.77 84.51 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.512 1.133 . . . . 1.0 110.289 178.439 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 56.1 t60 -66.79 -48.39 69.15 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.53 1.144 . . . . 1.0 109.619 -178.185 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 38.0 t70 -62.92 -44.3 96.46 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.489 1.118 . . . . 1.0 109.285 -177.595 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 22.5 t -62.98 -39.94 96.24 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.49 1.118 . . . . 1.0 110.024 -179.082 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -64.57 -43.28 96.75 Favored Glycine 0 CA--C 1.529 0.948 0 O-C-N 124.446 1.091 . . . . 1.0 111.036 -179.232 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 38.5 t80 -65.15 -41.53 94.66 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.484 0.755 . . . . 1.0 111.01 -179.821 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 38.5 mm-40 -64.94 -35.15 80.25 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.523 1.139 . . . . 1.0 110.296 -178.002 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 12.8 t . . . . . 0 C--N 1.326 -0.452 0 O-C-N 124.503 1.127 . . . . 1.0 109.248 178.749 . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 33.4 tt0 . . . . . 0 N--CA 1.454 -0.263 0 N-CA-C 110.314 -0.254 . . . . 1.0 110.314 . . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 25.6 t80 -60.87 -42.3 97.62 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.523 1.139 . . . . 1.0 111.041 -177.0 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 39.0 mtt85 -63.44 -36.86 85.13 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.495 1.122 . . . . 1.0 110.321 179.448 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 47.3 m-70 -69.28 -43.79 73.17 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.482 1.114 . . . . 1.0 109.61 -178.509 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 77.4 m-20 -61.31 -43.68 98.47 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.526 1.141 . . . . 1.0 109.307 179.827 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 20.6 t -64.16 -39.48 94.09 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.481 1.113 . . . . 1.0 110.009 -179.971 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -61.81 -46.51 94.01 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.537 1.148 . . . . 1.0 110.946 179.112 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 0.9 OUTLIER -62.14 -45.37 93.76 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.484 0.756 . . . . 1.0 110.987 179.292 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 24.4 mm-40 -61.62 -40.38 94.62 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.541 1.15 . . . . 1.0 110.274 -176.674 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 21.8 t . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.472 1.107 . . . . 1.0 109.283 -176.168 . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 3.3 mp0 . . . . . 0 N--CA 1.453 -0.308 0 N-CA-C 110.305 -0.257 . . . . 1.0 110.305 . . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 50.2 t80 -63.95 -45.58 88.51 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.474 1.109 . . . . 1.0 111.011 179.509 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 96.5 mtm-85 -66.12 -36.08 82.21 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.48 1.113 . . . . 1.0 110.299 -178.08 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 21.7 t-160 -67.25 -48.92 66.33 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.484 1.115 . . . . 1.0 109.612 -179.603 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 36.2 t70 -63.41 -43.24 98.07 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.502 1.126 . . . . 1.0 109.284 -177.599 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 33.2 t -57.81 -51.63 68.78 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.479 1.112 . . . . 1.0 109.979 178.042 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -58.78 -43.7 96.33 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.477 1.111 . . . . 1.0 111.015 -176.786 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 50.2 t80 -59.66 -46.89 87.68 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.492 0.76 . . . . 1.0 111.042 -179.775 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 30.7 mm-40 -73.74 -30.33 62.75 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.54 1.15 . . . . 1.0 110.299 -172.557 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 9.9 t . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.427 1.08 . . . . 1.0 109.343 177.337 . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 3' ' ' GLU . . . . . 0.493 ' CD ' ' H ' ' A' ' 3' ' ' GLU . 1.6 pm0 . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 110.306 -0.257 . . . . 1.0 110.306 . . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 41.6 t80 -68.82 -46.52 68.39 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.504 1.127 . . . . 1.0 111.027 179.136 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 72.2 mtt-85 -62.32 -36.62 82.74 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.459 1.1 . . . . 1.0 110.32 177.314 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 53.2 t60 -63.4 -53.58 50.15 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.505 1.128 . . . . 1.0 109.639 -179.925 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 75.0 m-20 -64.75 -40.56 95.5 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.472 1.107 . . . . 1.0 109.326 -175.06 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 23.0 t -62.45 -41.02 98.45 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.538 1.149 . . . . 1.0 109.991 179.721 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -64.66 -45.62 92.34 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.457 1.098 . . . . 1.0 110.987 -179.977 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 34.5 t80 -62.65 -44.64 95.76 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.468 0.746 . . . . 1.0 110.968 -179.103 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 51.5 mm-40 -61.9 -46.66 88.42 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.486 1.116 . . . . 1.0 110.288 -177.913 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 24.5 t . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.512 1.133 . . . . 1.0 109.298 -174.198 . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 10.4 t70 . . . . . 0 N--CA 1.453 -0.31 0 CA-C-O 120.521 0.2 . . . . 1.0 110.97 . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -61.03 -39.55 90.21 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.483 1.115 . . . . 1.0 109.289 -173.585 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 36.2 tt0 -57.96 -45.39 86.77 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.504 1.127 . . . . 1.0 110.258 -177.357 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 20.9 t80 -66.06 -42.7 89.12 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.473 1.108 . . . . 1.0 111.022 -177.616 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 78.7 mtt-85 -62.1 -40.75 96.92 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.447 1.092 . . . . 1.0 110.307 -179.747 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 43.2 m-70 -69.71 -43.91 71.44 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.49 1.119 . . . . 1.0 109.581 -177.799 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 22.4 t70 -62.0 -49.76 74.77 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.52 1.137 . . . . 1.0 109.329 -178.558 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 22.6 t -62.58 -36.57 83.1 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.514 1.134 . . . . 1.0 110.021 -178.316 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -61.53 -51.21 59.22 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.51 1.131 . . . . 1.0 111.021 178.347 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 31.7 t80 -62.17 -45.64 92.51 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.524 0.779 . . . . 1.0 111.027 -179.002 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 31.4 mm-40 -59.81 -51.14 71.02 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.531 1.144 . . . . 1.0 110.327 -176.903 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 50.3 t -74.04 -29.45 25.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.513 1.133 . . . . 1.0 109.329 -171.699 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 26.1 t-80 -60.2 -34.72 74.03 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.501 1.126 . . . . 1.0 109.611 177.45 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 15.5 m170 -82.53 -65.42 1.01 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.471 1.107 . . . . 1.0 109.611 -177.347 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 4.2 pt20 -92.54 129.6 38.43 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.515 1.134 . . . . 1.0 110.279 -171.413 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 20.4 pttm . . . . . 0 C--O 1.25 1.11 0 CA-C-O 117.029 -1.463 . . . . 1.0 109.334 -171.224 . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 2.1 m-20 . . . . . 0 N--CA 1.453 -0.283 0 CA-C-O 120.499 0.19 . . . . 1.0 110.977 . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -71.05 -59.87 2.54 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.482 1.114 . . . . 1.0 109.287 -176.583 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 28.8 mm-40 -62.81 -34.39 77.19 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.518 1.136 . . . . 1.0 110.321 -170.991 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 64.7 t80 -56.3 -44.49 79.92 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.505 1.128 . . . . 1.0 111.018 177.665 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 76.1 mtm180 -71.59 -34.3 69.77 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.441 1.088 . . . . 1.0 110.298 -177.24 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 8.8 m-70 -61.84 -51.03 69.91 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.483 1.115 . . . . 1.0 109.592 177.096 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 47.5 m-20 -61.37 -48.79 79.66 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.552 1.157 . . . . 1.0 109.323 -178.661 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 34.7 t -58.89 -40.78 85.44 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.554 1.159 . . . . 1.0 109.989 -177.343 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -60.88 -46.35 94.71 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.424 1.077 . . . . 1.0 110.952 -179.509 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 5.3 t80 -64.4 -44.25 91.88 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.514 0.773 . . . . 1.0 111.005 179.833 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 42.6 mt-10 -58.67 -41.82 87.02 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.519 1.137 . . . . 1.0 110.295 -177.669 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 31.9 t -73.24 -45.6 52.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.468 1.105 . . . . 1.0 109.358 -177.038 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 23.6 t-160 -62.48 -42.9 99.81 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.48 1.113 . . . . 1.0 109.558 -174.668 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 24.3 m170 -111.33 40.53 2.06 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.465 1.103 . . . . 1.0 109.615 -174.681 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 9.9 pt20 -62.87 148.39 47.36 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.521 1.138 . . . . 1.0 110.301 176.404 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 55.1 mtpt . . . . . 0 C--O 1.251 1.135 0 CA-C-O 117.002 -1.475 . . . . 1.0 109.319 178.783 . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 5.5 m-20 . . . . . 0 N--CA 1.453 -0.299 0 CA-C-O 120.502 0.191 . . . . 1.0 110.998 . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -72.23 -37.7 69.11 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.512 1.133 . . . . 1.0 109.288 -177.984 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 3.3 mp0 -57.57 -48.02 80.48 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.558 1.161 . . . . 1.0 110.323 -179.591 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 52.9 t80 -58.59 -43.93 89.68 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.486 1.116 . . . . 1.0 111.002 -179.515 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 82.2 mtp180 -65.63 -37.37 86.38 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.535 1.147 . . . . 1.0 110.299 -177.658 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 55.7 m-70 -67.25 -45.68 76.0 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.487 1.117 . . . . 1.0 109.583 179.391 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 66.3 m-20 -61.53 -49.27 77.37 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.49 1.119 . . . . 1.0 109.293 -178.725 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 27.6 t -62.08 -34.99 77.33 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.466 1.103 . . . . 1.0 109.991 -178.424 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -62.61 -46.88 92.82 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.421 1.076 . . . . 1.0 111.017 178.863 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 2.8 t80 -63.93 -43.46 95.8 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.496 0.762 . . . . 1.0 110.964 178.338 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 32.3 mt-10 -58.14 -40.38 81.18 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.486 1.116 . . . . 1.0 110.295 -178.506 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 24.8 t -75.66 -42.47 41.24 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.464 1.103 . . . . 1.0 109.267 -176.806 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 23.0 t-160 -63.2 -43.68 97.47 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.528 1.143 . . . . 1.0 109.613 -175.608 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 35.7 m170 -109.9 39.56 2.11 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.509 1.13 . . . . 1.0 109.569 -174.725 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 10.0 pt20 -64.91 169.69 5.0 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.455 1.097 . . . . 1.0 110.336 -178.258 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--O 1.249 1.075 0 CA-C-O 117.009 -1.472 . . . . 1.0 109.33 177.526 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 11.7 t70 . . . . . 0 N--CA 1.453 -0.3 0 CA-C-O 120.526 0.203 . . . . 1.0 110.998 . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -64.39 -32.78 74.53 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.48 1.113 . . . . 1.0 109.308 -168.487 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 29.1 mm-40 -61.51 -32.7 72.74 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.48 1.113 . . . . 1.0 110.27 -170.533 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 58.9 t80 -64.87 -42.28 94.96 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.499 1.124 . . . . 1.0 111.034 178.479 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 96.2 mtm-85 -75.65 -30.01 59.31 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.495 1.122 . . . . 1.0 110.288 -176.989 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 12.9 m-70 -61.23 -51.41 69.07 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.472 1.108 . . . . 1.0 109.583 173.249 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 36.3 t70 -65.37 -37.67 87.74 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.528 1.143 . . . . 1.0 109.307 -176.645 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 70.0 m -59.44 -46.02 89.93 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.516 1.135 . . . . 1.0 110.022 177.515 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -60.98 -44.72 97.84 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.483 1.114 . . . . 1.0 111.024 -179.999 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 3.8 t80 -63.11 -46.93 85.0 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.506 0.768 . . . . 1.0 111.007 -178.984 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 19.0 mm-40 -56.96 -39.24 74.2 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.523 1.14 . . . . 1.0 110.302 -177.848 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 37.6 t -73.27 -45.57 52.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.522 1.139 . . . . 1.0 109.331 -178.813 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 23.3 t-160 -61.24 -40.47 94.17 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.452 1.095 . . . . 1.0 109.607 -173.578 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 20.5 m170 -113.81 37.97 3.11 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.457 1.098 . . . . 1.0 109.641 -175.475 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -59.79 143.27 51.52 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.497 1.123 . . . . 1.0 110.288 178.172 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.249 1.077 0 CA-C-O 116.978 -1.487 . . . . 1.0 109.324 -179.651 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 7.7 t0 . . . . . 0 N--CA 1.453 -0.301 0 CA-C-O 120.498 0.19 . . . . 1.0 111.046 . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -70.65 -64.7 0.85 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.493 1.121 . . . . 1.0 109.336 -173.567 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 2.4 pm0 -66.73 -24.64 66.25 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.481 1.113 . . . . 1.0 110.318 -174.444 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 65.2 t80 -61.53 -45.45 94.13 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.514 1.134 . . . . 1.0 110.993 176.031 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 82.7 mtm180 -70.91 -36.84 72.87 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.5 1.125 . . . . 1.0 110.297 -178.905 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 19.5 m-70 -62.66 -48.28 80.0 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.499 1.125 . . . . 1.0 109.599 179.385 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 38.3 t70 -64.77 -41.81 95.58 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.463 1.102 . . . . 1.0 109.273 -177.903 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 66.3 m -57.62 -45.48 85.33 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.506 1.129 . . . . 1.0 109.983 178.544 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -60.84 -46.92 93.56 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.464 1.102 . . . . 1.0 111.008 -179.46 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 0.0 OUTLIER -60.62 -47.95 83.97 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.544 0.791 . . . . 1.0 110.98 -178.955 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 31.2 mm-40 -58.73 -49.95 75.72 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.502 1.126 . . . . 1.0 110.25 -177.96 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 31.1 t -63.25 -38.58 82.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.513 1.133 . . . . 1.0 109.273 -175.905 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 9.1 t-160 -63.18 -42.17 99.33 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.491 1.119 . . . . 1.0 109.586 -178.107 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 10.2 m170 -78.52 -30.38 47.03 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.502 1.126 . . . . 1.0 109.611 -173.212 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 66.3 mt-30 -91.1 45.11 1.22 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.49 1.119 . . . . 1.0 110.276 178.616 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 64.6 tttm . . . . . 0 C--O 1.249 1.06 0 CA-C-O 116.98 -1.486 . . . . 1.0 109.265 -179.864 . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 24.5 t70 . . . . . 0 N--CA 1.454 -0.274 0 CA-C-O 120.461 0.172 . . . . 1.0 111.036 . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -76.9 -45.89 26.38 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.523 1.139 . . . . 1.0 109.284 -179.105 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 47.6 mt-10 -68.16 -32.97 73.61 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.539 1.149 . . . . 1.0 110.299 -175.828 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 56.7 t80 -57.89 -48.0 81.12 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.476 1.11 . . . . 1.0 111.013 174.873 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 76.4 mtt85 -65.73 -36.11 82.64 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.467 1.104 . . . . 1.0 110.307 -178.468 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 55.6 t60 -64.7 -54.28 34.11 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.473 1.108 . . . . 1.0 109.605 -179.069 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 89.6 m-20 -65.22 -36.83 85.37 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.443 1.09 . . . . 1.0 109.3 -174.677 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 44.4 t -60.09 -53.95 51.67 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.552 1.158 . . . . 1.0 109.997 177.018 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -59.84 -40.92 97.38 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.51 1.131 . . . . 1.0 111.006 -177.58 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 62.6 t80 -57.92 -51.67 68.67 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.482 0.754 . . . . 1.0 111.018 179.49 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 11' ' ' GLU . . . . . 0.407 ' CD ' ' HZ1' ' A' ' 16' ' ' LYS . 34.9 mm-40 -72.32 -26.37 61.92 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.559 1.162 . . . . 1.0 110.3 -172.706 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 7.1 t -70.49 -32.36 49.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.543 1.152 . . . . 1.0 109.303 177.378 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 7.9 t60 -66.46 -35.3 79.94 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.478 1.111 . . . . 1.0 109.579 -176.424 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 5.2 p80 -130.72 77.33 1.78 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.506 1.129 . . . . 1.0 109.635 174.444 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 32.2 mt-30 -59.48 145.87 42.38 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.487 1.117 . . . . 1.0 110.279 178.428 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . 0.407 ' HZ1' ' CD ' ' A' ' 11' ' ' GLU . 9.8 ptpp? . . . . . 0 C--O 1.25 1.082 0 CA-C-O 116.986 -1.483 . . . . 1.0 109.322 -171.734 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 19.9 p-10 . . . . . 0 N--CA 1.453 -0.313 0 CA-C-O 120.49 0.186 . . . . 1.0 111.015 . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -59.44 -33.27 71.06 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.539 1.149 . . . . 1.0 109.313 -179.603 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 3.0 mp0 -55.35 -48.31 74.43 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.436 1.085 . . . . 1.0 110.275 -178.312 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 39.4 t80 -61.16 -46.25 91.31 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.5 1.125 . . . . 1.0 110.984 -176.692 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 56.9 mtt85 -64.37 -36.43 84.11 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.511 1.132 . . . . 1.0 110.29 -177.639 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 56.7 t60 -67.31 -53.28 31.17 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.496 1.122 . . . . 1.0 109.59 -178.958 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 93.3 m-20 -64.62 -40.2 95.07 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.502 1.126 . . . . 1.0 109.31 -174.461 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 35.0 t -61.12 -48.44 81.64 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.483 1.115 . . . . 1.0 109.975 178.179 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -59.13 -46.23 94.09 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.509 1.13 . . . . 1.0 111.054 -179.059 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 57.3 t80 -58.16 -47.22 84.04 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.521 0.777 . . . . 1.0 111.002 178.848 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 5.6 mt-10 -58.78 -46.99 86.26 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.543 1.152 . . . . 1.0 110.285 -178.387 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 25.3 t -63.3 -34.22 65.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.488 1.118 . . . . 1.0 109.281 -176.307 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 6.6 t60 -66.47 -19.82 65.89 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.551 1.157 . . . . 1.0 109.581 -177.007 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 30.6 m170 -121.34 29.77 7.1 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.506 1.129 . . . . 1.0 109.59 -175.677 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 57.4 mt-30 -136.44 163.59 30.13 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.479 1.112 . . . . 1.0 110.276 -179.328 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 57.5 mtmt . . . . . 0 C--O 1.25 1.125 0 CA-C-O 116.952 -1.499 . . . . 1.0 109.293 -179.764 . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 17.1 p-10 . . . . . 0 N--CA 1.453 -0.279 0 CA-C-O 120.504 0.193 . . . . 1.0 110.979 . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -57.06 -40.8 77.55 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.492 1.12 . . . . 1.0 109.29 -169.895 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 39.4 tt0 -56.39 -53.23 59.76 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.488 1.117 . . . . 1.0 110.33 -179.544 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 38.8 t80 -63.24 -44.28 95.65 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.531 1.144 . . . . 1.0 111.054 -176.105 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 39.2 mtm105 -63.7 -33.93 76.73 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.496 1.122 . . . . 1.0 110.299 -178.298 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 23.2 t-160 -69.6 -47.15 64.48 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.503 1.127 . . . . 1.0 109.609 179.304 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 20.1 m-20 -62.22 -43.96 97.66 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.511 1.132 . . . . 1.0 109.286 -178.79 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 20.8 t -62.4 -39.13 92.24 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.445 1.091 . . . . 1.0 109.991 -178.982 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -62.03 -45.4 96.18 Favored Glycine 0 CA--C 1.531 1.048 0 O-C-N 124.509 1.13 . . . . 1.0 110.991 179.367 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 38.4 t80 -65.77 -44.3 86.25 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.549 0.793 . . . . 1.0 111.006 -179.2 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 30.7 mm-40 -59.91 -36.27 76.64 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.514 1.134 . . . . 1.0 110.247 -177.011 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 24.7 t -76.16 -50.1 23.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.507 1.129 . . . . 1.0 109.307 -177.523 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 23.6 t-160 -64.25 -46.0 85.64 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.515 1.134 . . . . 1.0 109.553 -173.195 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 33.1 m170 -104.97 59.17 0.69 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.548 1.155 . . . . 1.0 109.602 -178.076 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -52.48 126.94 20.99 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.461 1.1 . . . . 1.0 110.348 -174.388 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--O 1.249 1.078 0 CA-C-O 117.028 -1.463 . . . . 1.0 109.255 -172.652 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 N--CA 1.453 -0.304 0 CA-C-O 120.513 0.197 . . . . 1.0 111.005 . . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -72.93 -39.49 66.22 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.47 1.106 . . . . 1.0 109.294 169.869 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 32.8 tt0 -62.16 -43.29 99.15 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.546 1.154 . . . . 1.0 110.272 -177.772 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 51.7 t80 -57.32 -46.05 83.61 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.466 1.104 . . . . 1.0 111.038 178.494 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 85.2 mtm180 -65.65 -34.98 79.48 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.521 1.138 . . . . 1.0 110.307 -178.089 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 23.0 t-160 -65.75 -48.53 71.55 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.515 1.134 . . . . 1.0 109.653 179.913 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 18.1 m-20 -62.03 -47.24 85.65 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.47 1.106 . . . . 1.0 109.299 -179.788 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 26.6 t -57.45 -43.45 83.95 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.53 1.144 . . . . 1.0 110.0 -178.152 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -60.21 -46.0 95.03 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.542 1.151 . . . . 1.0 111.017 -179.544 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 3.2 t80 -63.34 -45.63 90.33 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.546 0.792 . . . . 1.0 111.011 179.095 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 31.5 mt-10 -56.03 -50.33 71.22 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.53 1.144 . . . . 1.0 110.308 -179.701 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 41.5 t -65.52 -41.25 90.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.486 1.116 . . . . 1.0 109.296 -176.181 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 10.5 t-160 -59.85 -40.55 88.92 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.51 1.131 . . . . 1.0 109.562 -178.324 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 14.9 m-70 -90.27 15.03 11.17 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.474 1.109 . . . . 1.0 109.594 -175.401 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 36.3 mm-40 -133.9 34.51 3.37 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.536 1.147 . . . . 1.0 110.29 173.915 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 63.2 tttp . . . . . 0 C--O 1.25 1.103 0 CA-C-O 117.009 -1.472 . . . . 1.0 109.335 -175.091 . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 N--CA 1.452 -0.338 0 CA-C-O 120.495 0.188 . . . . 1.0 111.003 . . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -73.0 -41.66 64.07 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.487 1.117 . . . . 1.0 109.312 167.921 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 20.5 mm-40 -58.04 -47.11 84.1 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.479 1.112 . . . . 1.0 110.29 -177.276 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 57.5 t80 -56.01 -43.85 78.13 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.465 1.103 . . . . 1.0 111.028 -178.283 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 82.7 mtm180 -69.14 -35.69 76.65 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.517 1.136 . . . . 1.0 110.331 -176.078 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 21.4 t-160 -66.44 -47.33 73.5 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.457 1.098 . . . . 1.0 109.544 -179.74 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 69.2 m-20 -63.96 -40.88 97.42 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.538 1.148 . . . . 1.0 109.303 -179.498 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 70.9 m -60.61 -47.68 85.16 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.543 1.152 . . . . 1.0 109.985 179.699 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -60.56 -43.25 99.1 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.558 1.161 . . . . 1.0 111.015 -178.992 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 50.7 t80 -58.94 -44.59 91.43 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.528 0.781 . . . . 1.0 110.963 179.273 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 1.9 mt-10 -65.66 -37.28 86.09 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.492 1.12 . . . . 1.0 110.28 -175.087 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 35.8 t -73.05 -34.96 47.01 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.414 1.071 . . . . 1.0 109.303 -178.523 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 80.7 t60 -61.05 -34.7 75.3 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.529 1.143 . . . . 1.0 109.587 -179.815 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 37.7 m170 -75.58 -51.15 13.53 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.466 1.104 . . . . 1.0 109.632 173.872 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 36.7 mt-30 -94.73 61.07 2.58 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.47 1.106 . . . . 1.0 110.297 -168.448 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 51.8 mttp . . . . . 0 C--O 1.251 1.134 0 CA-C-O 116.972 -1.489 . . . . 1.0 109.284 169.784 . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 46.7 m-20 . . . . . 0 N--CA 1.453 -0.29 0 CA-C-O 120.45 0.167 . . . . 1.0 111.0 . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -96.02 -25.41 15.93 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.542 1.151 . . . . 1.0 109.291 -175.973 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 3.4 mp0 -65.4 -46.93 78.07 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.485 1.115 . . . . 1.0 110.264 -162.005 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 52.8 t80 -57.03 -45.23 83.28 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.492 1.12 . . . . 1.0 111.006 -178.031 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 76.7 mtm180 -73.32 -34.39 65.67 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.466 1.104 . . . . 1.0 110.266 -175.812 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 58.3 t60 -65.51 -54.49 27.4 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.561 1.163 . . . . 1.0 109.59 -179.53 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 83.2 m-20 -64.05 -36.47 84.09 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.485 1.115 . . . . 1.0 109.255 -175.959 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 41.0 t -61.86 -52.86 62.42 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.471 1.107 . . . . 1.0 109.996 178.282 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -59.7 -43.47 97.76 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.529 1.143 . . . . 1.0 111.053 -176.967 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . 0.565 ' CE1' ' CE1' ' A' ' 14' ' ' HIS . 14.2 t80 -55.17 -51.28 66.99 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.494 0.761 . . . . 1.0 110.984 179.35 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 4.1 mm-40 -67.03 -39.58 87.03 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.491 1.119 . . . . 1.0 110.311 -175.486 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 4.3 t -60.35 -40.34 83.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.462 1.101 . . . . 1.0 109.305 -176.038 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 42.9 m-70 -74.5 -42.77 58.38 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.538 1.149 . . . . 1.0 109.624 -178.261 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . 0.565 ' CE1' ' CE1' ' A' ' 10' ' ' TYR . 9.1 m170 -71.04 -30.48 66.68 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.485 1.116 . . . . 1.0 109.623 -169.419 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 15' ' ' GLN . . . . . 0.47 ' C ' ' HE3' ' A' ' 16' ' ' LYS . 33.2 mm-40 -84.46 45.36 1.12 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.487 1.117 . . . . 1.0 110.296 -171.502 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . 0.47 ' HE3' ' C ' ' A' ' 15' ' ' GLN . 5.1 mtmt . . . . . 0 C--O 1.25 1.1 0 CA-C-O 117.019 -1.467 . . . . 1.0 109.27 171.415 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 N--CA 1.452 -0.325 0 CA-C-O 120.484 0.183 . . . . 1.0 110.999 . . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -69.22 -45.13 70.61 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.558 1.161 . . . . 1.0 109.32 172.365 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 33.4 tt0 -58.09 -44.83 87.81 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.542 1.151 . . . . 1.0 110.296 -177.797 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 63.7 t80 -56.46 -45.09 81.06 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.524 1.14 . . . . 1.0 111.008 179.619 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 82.8 mtm180 -68.43 -34.46 76.02 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.483 1.114 . . . . 1.0 110.304 -176.286 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 25.2 m-70 -65.99 -46.04 79.47 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.47 1.106 . . . . 1.0 109.608 178.566 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 56.2 m-20 -63.69 -44.1 94.67 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.515 1.134 . . . . 1.0 109.296 -179.029 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 22.7 t -62.47 -37.35 85.61 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.499 1.124 . . . . 1.0 109.998 -179.518 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -64.91 -45.96 90.86 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.512 1.133 . . . . 1.0 110.969 179.683 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 36.6 t80 -65.46 -40.4 93.17 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.527 0.78 . . . . 1.0 111.021 -179.081 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 11.5 mm-40 -60.69 -48.14 83.11 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.493 1.121 . . . . 1.0 110.316 -179.513 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 26.5 t -68.06 -31.41 51.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.502 1.127 . . . . 1.0 109.28 -175.117 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 17.3 t-160 -75.92 -59.63 2.67 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.469 1.105 . . . . 1.0 109.638 -177.426 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 30.4 m-70 -81.53 -55.14 4.86 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.545 1.153 . . . . 1.0 109.588 -169.105 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 3.3 mp0 -87.59 46.35 1.37 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.479 1.112 . . . . 1.0 110.299 -174.225 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 20.3 ttmm . . . . . 0 C--O 1.249 1.076 0 CA-C-O 117.021 -1.466 . . . . 1.0 109.265 -177.049 . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 N--CA 1.453 -0.315 0 CA-C-O 120.51 0.195 . . . . 1.0 111.004 . . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -74.22 -40.53 62.38 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.522 1.139 . . . . 1.0 109.282 166.546 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 27.8 mm-40 -63.89 -30.93 71.97 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.457 1.098 . . . . 1.0 110.265 -175.536 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 52.1 t80 -59.5 -46.26 89.32 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.495 1.122 . . . . 1.0 111.015 175.791 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 82.5 mtt85 -69.33 -35.08 75.56 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.542 1.151 . . . . 1.0 110.287 -177.45 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 9.7 m-70 -63.39 -47.23 82.9 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.525 1.14 . . . . 1.0 109.574 177.632 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 38.8 t70 -66.17 -42.6 88.73 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.461 1.101 . . . . 1.0 109.314 -176.449 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 23.2 t -60.11 -41.95 93.7 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.449 1.093 . . . . 1.0 110.019 179.056 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -65.57 -44.91 91.99 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.478 1.111 . . . . 1.0 110.949 179.406 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 30.9 t80 -57.13 -47.21 81.69 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.517 0.775 . . . . 1.0 110.953 178.341 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 17.4 mm-40 -64.71 -40.8 95.97 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.54 1.15 . . . . 1.0 110.321 -175.813 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 9.2 t -62.13 -34.92 66.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.518 1.136 . . . . 1.0 109.321 -179.106 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 9.2 t60 -68.12 -17.51 64.38 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.463 1.102 . . . . 1.0 109.613 -178.454 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 40.3 m170 -119.78 30.76 6.88 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.475 1.109 . . . . 1.0 109.645 -178.041 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 51.3 mt-30 -134.23 161.89 33.67 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.49 1.119 . . . . 1.0 110.303 177.193 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 63.4 pttt . . . . . 0 C--O 1.25 1.099 0 CA-C-O 116.985 -1.483 . . . . 1.0 109.302 -179.241 . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 18.7 t70 . . . . . 0 N--CA 1.453 -0.321 0 CA-C-O 120.487 0.184 . . . . 1.0 111.06 . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -65.22 -41.08 94.8 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.484 1.115 . . . . 1.0 109.285 -176.057 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 33.2 tt0 -58.11 -45.09 87.87 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.499 1.124 . . . . 1.0 110.331 -176.95 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 35.7 t80 -60.47 -45.45 93.67 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.523 1.14 . . . . 1.0 110.971 -176.453 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 47.3 mtt85 -66.86 -32.88 74.45 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.493 1.121 . . . . 1.0 110.349 -179.088 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 21.2 t-160 -67.5 -48.12 68.02 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.5 1.125 . . . . 1.0 109.617 -179.76 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 54.2 m-20 -63.05 -42.26 99.68 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.516 1.135 . . . . 1.0 109.311 -179.502 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 15.9 t -62.4 -42.47 99.45 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.487 1.117 . . . . 1.0 109.946 -179.998 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -64.32 -42.78 97.62 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.506 1.129 . . . . 1.0 110.986 -178.633 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 40.6 t80 -64.16 -42.48 96.73 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.452 0.737 . . . . 1.0 110.983 -179.739 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 11' ' ' GLU . . . . . 0.439 ' CD ' ' HZ2' ' A' ' 16' ' ' LYS . 31.9 mm-40 -65.46 -36.7 84.69 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.517 1.136 . . . . 1.0 110.292 -177.313 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 14.5 t -68.89 -43.46 82.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.492 1.12 . . . . 1.0 109.276 179.819 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 23.7 t-160 -65.28 -55.23 19.52 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.542 1.151 . . . . 1.0 109.604 -178.939 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 47.0 m170 -95.48 53.09 1.44 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.477 1.111 . . . . 1.0 109.63 179.747 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 6.5 pt20 -64.56 150.84 46.05 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.473 1.108 . . . . 1.0 110.285 179.859 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . 0.439 ' HZ2' ' CD ' ' A' ' 11' ' ' GLU . 1.7 mppt? . . . . . 0 C--O 1.25 1.083 0 CA-C-O 117.021 -1.466 . . . . 1.0 109.297 -176.909 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 12.0 m-20 . . . . . 0 N--CA 1.452 -0.349 0 CA-C-O 120.459 0.171 . . . . 1.0 111.009 . . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -69.8 -33.39 72.29 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.532 1.145 . . . . 1.0 109.278 -175.774 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 3.3 mp0 -56.65 -48.32 77.83 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.484 1.115 . . . . 1.0 110.281 -177.683 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 65.0 t80 -59.86 -47.12 87.04 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.527 1.142 . . . . 1.0 111.005 -176.272 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 85.4 mtm180 -67.06 -38.02 85.05 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.488 1.118 . . . . 1.0 110.318 -177.353 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 51.3 t60 -60.9 -54.39 45.6 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.498 1.124 . . . . 1.0 109.599 178.807 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 94.9 m-20 -63.5 -43.04 98.36 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.492 1.12 . . . . 1.0 109.28 -174.869 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 43.7 t -56.63 -50.42 72.07 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.478 1.111 . . . . 1.0 109.987 177.616 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -60.3 -46.91 93.42 Favored Glycine 0 CA--C 1.529 0.952 0 O-C-N 124.541 1.15 . . . . 1.0 111.024 -177.777 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 30.9 t80 -57.85 -47.77 81.74 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.488 0.758 . . . . 1.0 110.97 178.738 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 34.4 mt-10 -64.82 -37.73 88.6 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.507 1.129 . . . . 1.0 110.291 -175.896 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 16.3 t -65.93 -33.23 62.15 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.51 1.131 . . . . 1.0 109.231 -179.959 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 8.4 t60 -66.37 -17.98 65.09 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.479 1.112 . . . . 1.0 109.578 -179.075 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 35.6 m170 -117.94 23.21 11.8 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.468 1.105 . . . . 1.0 109.614 -179.222 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 45.8 tt0 -68.89 145.73 53.42 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.54 1.15 . . . . 1.0 110.315 177.739 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 58.0 mtpt . . . . . 0 C--O 1.249 1.06 0 CA-C-O 117.008 -1.472 . . . . 1.0 109.244 175.501 . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 22.0 t70 . . . . . 0 N--CA 1.453 -0.313 0 CA-C-O 120.515 0.198 . . . . 1.0 111.0 . . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -78.64 -47.55 16.84 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.51 1.132 . . . . 1.0 109.327 -177.315 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 28.5 tt0 -66.49 -38.71 87.86 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.477 1.111 . . . . 1.0 110.315 -174.295 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 68.5 t80 -56.79 -47.89 79.18 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.499 1.124 . . . . 1.0 110.977 177.049 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 82.4 mtm180 -66.74 -38.33 86.42 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.499 1.125 . . . . 1.0 110.301 -177.255 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 64.0 t60 -62.23 -52.06 65.27 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.504 1.127 . . . . 1.0 109.633 179.662 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 37.5 t70 -66.11 -44.16 85.08 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.458 1.099 . . . . 1.0 109.316 -174.508 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 32.7 t -57.88 -48.14 80.72 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.546 1.154 . . . . 1.0 109.998 179.136 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -59.89 -47.17 92.3 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.534 1.146 . . . . 1.0 111.006 -178.417 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 37.1 t80 -58.95 -45.36 90.66 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.448 0.734 . . . . 1.0 111.002 179.383 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 3.2 mm-40 -63.43 -43.56 97.12 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.511 1.132 . . . . 1.0 110.266 -176.921 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 31.6 t -70.55 -26.46 28.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.476 1.11 . . . . 1.0 109.272 -175.34 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 34.0 t-80 -59.0 -37.89 77.92 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.449 1.093 . . . . 1.0 109.593 179.595 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 27.6 m170 -101.04 -58.06 1.97 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.468 1.105 . . . . 1.0 109.581 -172.801 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 36.5 mt-30 -83.93 134.09 34.68 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.47 1.106 . . . . 1.0 110.304 -172.662 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 50.3 mttm . . . . . 0 C--O 1.25 1.094 0 CA-C-O 116.984 -1.484 . . . . 1.0 109.352 -175.532 . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 52.3 t0 . . . . . 0 N--CA 1.453 -0.279 0 CA-C-O 120.488 0.185 . . . . 1.0 110.991 . . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -58.35 -40.75 83.06 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.505 1.128 . . . . 1.0 109.268 -174.921 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 34.9 tt0 -62.74 -43.17 99.51 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.501 1.126 . . . . 1.0 110.299 -177.696 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 8.4 t80 -66.45 -45.98 77.94 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.448 1.093 . . . . 1.0 111.013 -177.567 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 36.4 mtt180 -61.34 -37.77 84.51 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.512 1.133 . . . . 1.0 110.289 178.439 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 56.1 t60 -66.79 -48.39 69.15 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.53 1.144 . . . . 1.0 109.619 -178.185 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 38.0 t70 -62.92 -44.3 96.46 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.489 1.118 . . . . 1.0 109.285 -177.595 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 22.5 t -62.98 -39.94 96.24 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.49 1.118 . . . . 1.0 110.024 -179.082 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -64.57 -43.28 96.75 Favored Glycine 0 CA--C 1.529 0.948 0 O-C-N 124.446 1.091 . . . . 1.0 111.036 -179.232 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 38.5 t80 -65.15 -41.53 94.66 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.484 0.755 . . . . 1.0 111.01 -179.821 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 11' ' ' GLU . . . . . 0.485 ' CD ' ' HZ2' ' A' ' 16' ' ' LYS . 38.5 mm-40 -64.94 -35.15 80.25 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.523 1.139 . . . . 1.0 110.296 -178.002 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 12.8 t -71.48 -42.97 72.78 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.503 1.127 . . . . 1.0 109.248 178.749 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 23.6 t-160 -62.05 -46.4 89.31 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.547 1.155 . . . . 1.0 109.623 -178.673 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 46.6 m170 -110.68 60.45 0.61 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.522 1.139 . . . . 1.0 109.566 -179.922 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 24.9 tt0 -76.22 145.68 39.6 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.51 1.131 . . . . 1.0 110.301 -178.226 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . 0.485 ' HZ2' ' CD ' ' A' ' 11' ' ' GLU . 0.0 OUTLIER . . . . . 0 C--O 1.25 1.103 0 CA-C-O 117.003 -1.475 . . . . 1.0 109.292 176.877 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 20.4 p-10 . . . . . 0 N--CA 1.453 -0.304 0 CA-C-O 120.454 0.169 . . . . 1.0 111.024 . . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -56.37 -46.2 80.17 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.567 1.167 . . . . 1.0 109.31 177.979 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 33.4 tt0 -57.16 -48.04 79.7 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.496 1.122 . . . . 1.0 110.314 -179.379 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 25.6 t80 -60.87 -42.3 97.62 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.523 1.139 . . . . 1.0 111.041 -177.0 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 39.0 mtt85 -63.44 -36.86 85.13 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.495 1.122 . . . . 1.0 110.321 179.448 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 47.3 m-70 -69.28 -43.79 73.17 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.482 1.114 . . . . 1.0 109.61 -178.509 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 77.4 m-20 -61.31 -43.68 98.47 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.526 1.141 . . . . 1.0 109.307 179.827 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 20.6 t -64.16 -39.48 94.09 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.481 1.113 . . . . 1.0 110.009 -179.971 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -61.81 -46.51 94.01 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.537 1.148 . . . . 1.0 110.946 179.112 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 0.9 OUTLIER -62.14 -45.37 93.76 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.484 0.756 . . . . 1.0 110.987 179.292 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 24.4 mm-40 -61.62 -40.38 94.62 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.541 1.15 . . . . 1.0 110.274 -176.674 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 21.8 t -74.13 -39.97 50.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.472 1.107 . . . . 1.0 109.283 -176.168 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 23.7 t-160 -62.05 -47.9 82.65 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.5 1.125 . . . . 1.0 109.621 178.398 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 32.4 m170 -101.43 53.24 0.83 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.546 1.154 . . . . 1.0 109.602 179.855 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 7.1 pt20 -68.53 165.1 19.78 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.484 1.115 . . . . 1.0 110.296 -179.268 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 4.1 mptt . . . . . 0 C--O 1.249 1.078 0 CA-C-O 117.03 -1.462 . . . . 1.0 109.259 -170.679 . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 17.7 p-10 . . . . . 0 N--CA 1.453 -0.304 0 CA-C-O 120.485 0.183 . . . . 1.0 111.024 . . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -61.06 -31.05 70.71 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.5 1.125 . . . . 1.0 109.308 -177.012 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 3.3 mp0 -62.39 -41.65 98.81 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.5 1.125 . . . . 1.0 110.305 -175.015 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 50.2 t80 -63.95 -45.58 88.51 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.474 1.109 . . . . 1.0 111.011 179.509 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 96.5 mtm-85 -66.12 -36.08 82.21 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.48 1.113 . . . . 1.0 110.299 -178.08 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 21.7 t-160 -67.25 -48.92 66.33 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.484 1.115 . . . . 1.0 109.612 -179.603 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 36.2 t70 -63.41 -43.24 98.07 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.502 1.126 . . . . 1.0 109.284 -177.599 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 33.2 t -57.81 -51.63 68.78 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.479 1.112 . . . . 1.0 109.979 178.042 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -58.78 -43.7 96.33 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.477 1.111 . . . . 1.0 111.015 -176.786 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 50.2 t80 -59.66 -46.89 87.68 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.492 0.76 . . . . 1.0 111.042 -179.775 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 30.7 mm-40 -73.74 -30.33 62.75 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.54 1.15 . . . . 1.0 110.299 -172.557 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 9.9 t -68.6 -41.37 82.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.427 1.08 . . . . 1.0 109.343 177.337 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 22.9 t-160 -66.04 -49.23 68.4 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.512 1.132 . . . . 1.0 109.63 178.012 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 24.6 m170 -95.78 46.56 1.09 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.478 1.111 . . . . 1.0 109.583 -177.74 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 6.9 pt20 -62.18 138.33 58.39 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.55 1.156 . . . . 1.0 110.262 -178.881 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 17.8 pttm . . . . . 0 C--O 1.25 1.119 0 CA-C-O 116.948 -1.501 . . . . 1.0 109.333 -168.211 . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 10.3 t70 . . . . . 0 N--CA 1.453 -0.294 0 CA-C-O 120.454 0.169 . . . . 1.0 110.989 . . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -65.8 -43.04 89.91 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.522 1.139 . . . . 1.0 109.327 -169.182 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 3' ' ' GLU . . . . . 0.493 ' CD ' ' H ' ' A' ' 3' ' ' GLU . 1.6 pm0 -69.18 -32.3 71.51 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.489 1.118 . . . . 1.0 110.306 -173.983 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 41.6 t80 -68.82 -46.52 68.39 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.504 1.127 . . . . 1.0 111.027 179.136 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 72.2 mtt-85 -62.32 -36.62 82.74 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.459 1.1 . . . . 1.0 110.32 177.314 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 53.2 t60 -63.4 -53.58 50.15 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.505 1.128 . . . . 1.0 109.639 -179.925 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 75.0 m-20 -64.75 -40.56 95.5 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.472 1.107 . . . . 1.0 109.326 -175.06 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 23.0 t -62.45 -41.02 98.45 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.538 1.149 . . . . 1.0 109.991 179.721 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -64.66 -45.62 92.34 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.457 1.098 . . . . 1.0 110.987 -179.977 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 34.5 t80 -62.65 -44.64 95.76 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.468 0.746 . . . . 1.0 110.968 -179.103 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 51.5 mm-40 -61.9 -46.66 88.42 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.486 1.116 . . . . 1.0 110.288 -177.913 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 24.5 t -69.03 -31.96 52.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.512 1.133 . . . . 1.0 109.298 -174.198 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 72.0 t60 -59.8 -33.34 71.6 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.506 1.129 . . . . 1.0 109.546 179.306 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 64.2 m170 -92.81 -71.08 0.67 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.47 1.106 . . . . 1.0 109.587 179.937 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 31.1 mt-30 -82.65 122.4 28.08 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.504 1.128 . . . . 1.0 110.301 -168.756 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 10.2 ptpp? . . . . . 0 C--O 1.25 1.084 0 CA-C-O 117.071 -1.443 . . . . 1.0 109.288 178.82 . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 36.2 tt0 . . . . . 0 N--CA 1.454 -0.274 0 N-CA-C 110.258 -0.275 . . . . 1.0 110.258 . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 20.9 t80 -66.06 -42.7 89.12 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.473 1.108 . . . . 1.0 111.022 -177.616 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 78.7 mtt-85 -62.1 -40.75 96.92 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.447 1.092 . . . . 1.0 110.307 -179.747 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 43.2 m-70 -69.71 -43.91 71.44 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.49 1.119 . . . . 1.0 109.581 -177.799 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 22.4 t70 -62.0 -49.76 74.77 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.52 1.137 . . . . 1.0 109.329 -178.558 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 22.6 t -62.58 -36.57 83.1 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.514 1.134 . . . . 1.0 110.021 -178.316 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -61.53 -51.21 59.22 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.51 1.131 . . . . 1.0 111.021 178.347 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 31.7 t80 -62.17 -45.64 92.51 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.524 0.779 . . . . 1.0 111.027 -179.002 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 31.4 mm-40 -59.81 -51.14 71.02 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.531 1.144 . . . . 1.0 110.327 -176.903 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 50.3 t . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.513 1.133 . . . . 1.0 109.329 -171.699 . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 28.8 mm-40 . . . . . 0 N--CA 1.454 -0.268 0 N-CA-C 110.321 -0.252 . . . . 1.0 110.321 . . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 64.7 t80 -56.3 -44.49 79.92 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.505 1.128 . . . . 1.0 111.018 177.665 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 76.1 mtm180 -71.59 -34.3 69.77 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.441 1.088 . . . . 1.0 110.298 -177.24 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 8.8 m-70 -61.84 -51.03 69.91 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.483 1.115 . . . . 1.0 109.592 177.096 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 47.5 m-20 -61.37 -48.79 79.66 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.552 1.157 . . . . 1.0 109.323 -178.661 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 34.7 t -58.89 -40.78 85.44 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.554 1.159 . . . . 1.0 109.989 -177.343 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -60.88 -46.35 94.71 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.424 1.077 . . . . 1.0 110.952 -179.509 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 5.3 t80 -64.4 -44.25 91.88 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.514 0.773 . . . . 1.0 111.005 179.833 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 42.6 mt-10 -58.67 -41.82 87.02 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.519 1.137 . . . . 1.0 110.295 -177.669 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 31.9 t . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.468 1.105 . . . . 1.0 109.358 -177.038 . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 3.3 mp0 . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 110.323 -0.251 . . . . 1.0 110.323 . . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 52.9 t80 -58.59 -43.93 89.68 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.486 1.116 . . . . 1.0 111.002 -179.515 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 82.2 mtp180 -65.63 -37.37 86.38 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.535 1.147 . . . . 1.0 110.299 -177.658 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 55.7 m-70 -67.25 -45.68 76.0 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.487 1.117 . . . . 1.0 109.583 179.391 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 66.3 m-20 -61.53 -49.27 77.37 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.49 1.119 . . . . 1.0 109.293 -178.725 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 27.6 t -62.08 -34.99 77.33 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.466 1.103 . . . . 1.0 109.991 -178.424 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -62.61 -46.88 92.82 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.421 1.076 . . . . 1.0 111.017 178.863 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 2.8 t80 -63.93 -43.46 95.8 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.496 0.762 . . . . 1.0 110.964 178.338 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 32.3 mt-10 -58.14 -40.38 81.18 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.486 1.116 . . . . 1.0 110.295 -178.506 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 24.8 t . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.464 1.103 . . . . 1.0 109.267 -176.806 . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 29.1 mm-40 . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 110.27 -0.27 . . . . 1.0 110.27 . . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 58.9 t80 -64.87 -42.28 94.96 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.499 1.124 . . . . 1.0 111.034 178.479 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 96.2 mtm-85 -75.65 -30.01 59.31 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.495 1.122 . . . . 1.0 110.288 -176.989 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 12.9 m-70 -61.23 -51.41 69.07 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.472 1.108 . . . . 1.0 109.583 173.249 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 36.3 t70 -65.37 -37.67 87.74 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.528 1.143 . . . . 1.0 109.307 -176.645 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 70.0 m -59.44 -46.02 89.93 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.516 1.135 . . . . 1.0 110.022 177.515 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -60.98 -44.72 97.84 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.483 1.114 . . . . 1.0 111.024 -179.999 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 3.8 t80 -63.11 -46.93 85.0 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.506 0.768 . . . . 1.0 111.007 -178.984 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 19.0 mm-40 -56.96 -39.24 74.2 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.523 1.14 . . . . 1.0 110.302 -177.848 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 37.6 t . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.522 1.139 . . . . 1.0 109.331 -178.813 . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 2.4 pm0 . . . . . 0 N--CA 1.453 -0.297 0 N-CA-C 110.318 -0.253 . . . . 1.0 110.318 . . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 65.2 t80 -61.53 -45.45 94.13 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.514 1.134 . . . . 1.0 110.993 176.031 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 82.7 mtm180 -70.91 -36.84 72.87 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.5 1.125 . . . . 1.0 110.297 -178.905 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 19.5 m-70 -62.66 -48.28 80.0 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.499 1.125 . . . . 1.0 109.599 179.385 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 38.3 t70 -64.77 -41.81 95.58 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.463 1.102 . . . . 1.0 109.273 -177.903 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 66.3 m -57.62 -45.48 85.33 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.506 1.129 . . . . 1.0 109.983 178.544 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -60.84 -46.92 93.56 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.464 1.102 . . . . 1.0 111.008 -179.46 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 0.0 OUTLIER -60.62 -47.95 83.97 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.544 0.791 . . . . 1.0 110.98 -178.955 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 31.2 mm-40 -58.73 -49.95 75.72 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.502 1.126 . . . . 1.0 110.25 -177.96 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 31.1 t . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.513 1.133 . . . . 1.0 109.273 -175.905 . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 47.6 mt-10 . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 110.299 -0.259 . . . . 1.0 110.299 . . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 56.7 t80 -57.89 -48.0 81.12 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.476 1.11 . . . . 1.0 111.013 174.873 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 76.4 mtt85 -65.73 -36.11 82.64 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.467 1.104 . . . . 1.0 110.307 -178.468 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 55.6 t60 -64.7 -54.28 34.11 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.473 1.108 . . . . 1.0 109.605 -179.069 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 89.6 m-20 -65.22 -36.83 85.37 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.443 1.09 . . . . 1.0 109.3 -174.677 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 44.4 t -60.09 -53.95 51.67 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.552 1.158 . . . . 1.0 109.997 177.018 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -59.84 -40.92 97.38 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.51 1.131 . . . . 1.0 111.006 -177.58 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 62.6 t80 -57.92 -51.67 68.67 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.482 0.754 . . . . 1.0 111.018 179.49 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 34.9 mm-40 -72.32 -26.37 61.92 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.559 1.162 . . . . 1.0 110.3 -172.706 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 7.1 t . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.543 1.152 . . . . 1.0 109.303 177.378 . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 3.0 mp0 . . . . . 0 N--CA 1.453 -0.304 0 N-CA-C 110.275 -0.268 . . . . 1.0 110.275 . . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 39.4 t80 -61.16 -46.25 91.31 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.5 1.125 . . . . 1.0 110.984 -176.692 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 56.9 mtt85 -64.37 -36.43 84.11 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.511 1.132 . . . . 1.0 110.29 -177.639 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 56.7 t60 -67.31 -53.28 31.17 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.496 1.122 . . . . 1.0 109.59 -178.958 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 93.3 m-20 -64.62 -40.2 95.07 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.502 1.126 . . . . 1.0 109.31 -174.461 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 35.0 t -61.12 -48.44 81.64 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.483 1.115 . . . . 1.0 109.975 178.179 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -59.13 -46.23 94.09 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.509 1.13 . . . . 1.0 111.054 -179.059 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 57.3 t80 -58.16 -47.22 84.04 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.521 0.777 . . . . 1.0 111.002 178.848 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 5.6 mt-10 -58.78 -46.99 86.26 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.543 1.152 . . . . 1.0 110.285 -178.387 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 25.3 t . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.488 1.118 . . . . 1.0 109.281 -176.307 . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 39.4 tt0 . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 110.33 -0.248 . . . . 1.0 110.33 . . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 38.8 t80 -63.24 -44.28 95.65 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.531 1.144 . . . . 1.0 111.054 -176.105 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 39.2 mtm105 -63.7 -33.93 76.73 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.496 1.122 . . . . 1.0 110.299 -178.298 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 23.2 t-160 -69.6 -47.15 64.48 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.503 1.127 . . . . 1.0 109.609 179.304 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 20.1 m-20 -62.22 -43.96 97.66 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.511 1.132 . . . . 1.0 109.286 -178.79 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 20.8 t -62.4 -39.13 92.24 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.445 1.091 . . . . 1.0 109.991 -178.982 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -62.03 -45.4 96.18 Favored Glycine 0 CA--C 1.531 1.048 0 O-C-N 124.509 1.13 . . . . 1.0 110.991 179.367 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 38.4 t80 -65.77 -44.3 86.25 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.549 0.793 . . . . 1.0 111.006 -179.2 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 30.7 mm-40 -59.91 -36.27 76.64 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.514 1.134 . . . . 1.0 110.247 -177.011 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 24.7 t . . . . . 0 C--N 1.325 -0.497 0 O-C-N 124.507 1.129 . . . . 1.0 109.307 -177.523 . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 32.8 tt0 . . . . . 0 N--CA 1.454 -0.252 0 N-CA-C 110.272 -0.27 . . . . 1.0 110.272 . . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 51.7 t80 -57.32 -46.05 83.61 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.466 1.104 . . . . 1.0 111.038 178.494 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 85.2 mtm180 -65.65 -34.98 79.48 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.521 1.138 . . . . 1.0 110.307 -178.089 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 23.0 t-160 -65.75 -48.53 71.55 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.515 1.134 . . . . 1.0 109.653 179.913 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 18.1 m-20 -62.03 -47.24 85.65 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.47 1.106 . . . . 1.0 109.299 -179.788 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 26.6 t -57.45 -43.45 83.95 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.53 1.144 . . . . 1.0 110.0 -178.152 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -60.21 -46.0 95.03 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.542 1.151 . . . . 1.0 111.017 -179.544 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 3.2 t80 -63.34 -45.63 90.33 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.546 0.792 . . . . 1.0 111.011 179.095 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 31.5 mt-10 -56.03 -50.33 71.22 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.53 1.144 . . . . 1.0 110.308 -179.701 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 41.5 t . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.486 1.116 . . . . 1.0 109.296 -176.181 . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 20.5 mm-40 . . . . . 0 N--CA 1.454 -0.273 0 N-CA-C 110.29 -0.263 . . . . 1.0 110.29 . . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 57.5 t80 -56.01 -43.85 78.13 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.465 1.103 . . . . 1.0 111.028 -178.283 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 82.7 mtm180 -69.14 -35.69 76.65 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.517 1.136 . . . . 1.0 110.331 -176.078 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 21.4 t-160 -66.44 -47.33 73.5 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.457 1.098 . . . . 1.0 109.544 -179.74 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 69.2 m-20 -63.96 -40.88 97.42 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.538 1.148 . . . . 1.0 109.303 -179.498 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 70.9 m -60.61 -47.68 85.16 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.543 1.152 . . . . 1.0 109.985 179.699 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -60.56 -43.25 99.1 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.558 1.161 . . . . 1.0 111.015 -178.992 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 50.7 t80 -58.94 -44.59 91.43 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.528 0.781 . . . . 1.0 110.963 179.273 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 1.9 mt-10 -65.66 -37.28 86.09 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.492 1.12 . . . . 1.0 110.28 -175.087 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 35.8 t . . . . . 0 C--N 1.326 -0.449 0 O-C-N 124.414 1.071 . . . . 1.0 109.303 -178.523 . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 3.4 mp0 . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 110.264 -0.272 . . . . 1.0 110.264 . . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 52.8 t80 -57.03 -45.23 83.28 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.492 1.12 . . . . 1.0 111.006 -178.031 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 76.7 mtm180 -73.32 -34.39 65.67 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.466 1.104 . . . . 1.0 110.266 -175.812 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 58.3 t60 -65.51 -54.49 27.4 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.561 1.163 . . . . 1.0 109.59 -179.53 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 83.2 m-20 -64.05 -36.47 84.09 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.485 1.115 . . . . 1.0 109.255 -175.959 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 41.0 t -61.86 -52.86 62.42 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.471 1.107 . . . . 1.0 109.996 178.282 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -59.7 -43.47 97.76 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.529 1.143 . . . . 1.0 111.053 -176.967 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 14.2 t80 -55.17 -51.28 66.99 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.494 0.761 . . . . 1.0 110.984 179.35 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 4.1 mm-40 -67.03 -39.58 87.03 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.491 1.119 . . . . 1.0 110.311 -175.486 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 4.3 t . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.462 1.101 . . . . 1.0 109.305 -176.038 . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 33.4 tt0 . . . . . 0 N--CA 1.454 -0.253 0 N-CA-C 110.296 -0.261 . . . . 1.0 110.296 . . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 63.7 t80 -56.46 -45.09 81.06 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.524 1.14 . . . . 1.0 111.008 179.619 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 82.8 mtm180 -68.43 -34.46 76.02 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.483 1.114 . . . . 1.0 110.304 -176.286 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 25.2 m-70 -65.99 -46.04 79.47 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.47 1.106 . . . . 1.0 109.608 178.566 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 56.2 m-20 -63.69 -44.1 94.67 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.515 1.134 . . . . 1.0 109.296 -179.029 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 22.7 t -62.47 -37.35 85.61 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.499 1.124 . . . . 1.0 109.998 -179.518 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -64.91 -45.96 90.86 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.512 1.133 . . . . 1.0 110.969 179.683 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 36.6 t80 -65.46 -40.4 93.17 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.527 0.78 . . . . 1.0 111.021 -179.081 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 11.5 mm-40 -60.69 -48.14 83.11 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.493 1.121 . . . . 1.0 110.316 -179.513 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 26.5 t . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.502 1.127 . . . . 1.0 109.28 -175.117 . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 27.8 mm-40 . . . . . 0 N--CA 1.453 -0.288 0 N-CA-C 110.265 -0.272 . . . . 1.0 110.265 . . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 52.1 t80 -59.5 -46.26 89.32 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.495 1.122 . . . . 1.0 111.015 175.791 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 82.5 mtt85 -69.33 -35.08 75.56 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.542 1.151 . . . . 1.0 110.287 -177.45 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 9.7 m-70 -63.39 -47.23 82.9 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.525 1.14 . . . . 1.0 109.574 177.632 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 38.8 t70 -66.17 -42.6 88.73 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.461 1.101 . . . . 1.0 109.314 -176.449 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 23.2 t -60.11 -41.95 93.7 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.449 1.093 . . . . 1.0 110.019 179.056 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -65.57 -44.91 91.99 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.478 1.111 . . . . 1.0 110.949 179.406 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 30.9 t80 -57.13 -47.21 81.69 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.517 0.775 . . . . 1.0 110.953 178.341 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 17.4 mm-40 -64.71 -40.8 95.97 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.54 1.15 . . . . 1.0 110.321 -175.813 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 9.2 t . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.518 1.136 . . . . 1.0 109.321 -179.106 . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 33.2 tt0 . . . . . 0 N--CA 1.452 -0.342 0 N-CA-C 110.331 -0.248 . . . . 1.0 110.331 . . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 35.7 t80 -60.47 -45.45 93.67 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.523 1.14 . . . . 1.0 110.971 -176.453 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 47.3 mtt85 -66.86 -32.88 74.45 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.493 1.121 . . . . 1.0 110.349 -179.088 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 21.2 t-160 -67.5 -48.12 68.02 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.5 1.125 . . . . 1.0 109.617 -179.76 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 54.2 m-20 -63.05 -42.26 99.68 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.516 1.135 . . . . 1.0 109.311 -179.502 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 15.9 t -62.4 -42.47 99.45 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.487 1.117 . . . . 1.0 109.946 -179.998 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -64.32 -42.78 97.62 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.506 1.129 . . . . 1.0 110.986 -178.633 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 40.6 t80 -64.16 -42.48 96.73 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.452 0.737 . . . . 1.0 110.983 -179.739 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 31.9 mm-40 -65.46 -36.7 84.69 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.517 1.136 . . . . 1.0 110.292 -177.313 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 14.5 t . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.492 1.12 . . . . 1.0 109.276 179.819 . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 3.3 mp0 . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 110.281 -0.266 . . . . 1.0 110.281 . . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 65.0 t80 -59.86 -47.12 87.04 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.527 1.142 . . . . 1.0 111.005 -176.272 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 85.4 mtm180 -67.06 -38.02 85.05 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.488 1.118 . . . . 1.0 110.318 -177.353 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 51.3 t60 -60.9 -54.39 45.6 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.498 1.124 . . . . 1.0 109.599 178.807 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 94.9 m-20 -63.5 -43.04 98.36 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.492 1.12 . . . . 1.0 109.28 -174.869 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 43.7 t -56.63 -50.42 72.07 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.478 1.111 . . . . 1.0 109.987 177.616 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -60.3 -46.91 93.42 Favored Glycine 0 CA--C 1.529 0.952 0 O-C-N 124.541 1.15 . . . . 1.0 111.024 -177.777 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 30.9 t80 -57.85 -47.77 81.74 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.488 0.758 . . . . 1.0 110.97 178.738 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 34.4 mt-10 -64.82 -37.73 88.6 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.507 1.129 . . . . 1.0 110.291 -175.896 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 16.3 t . . . . . 0 C--N 1.324 -0.507 0 O-C-N 124.51 1.131 . . . . 1.0 109.231 -179.959 . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 28.5 tt0 . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 110.315 -0.254 . . . . 1.0 110.315 . . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 68.5 t80 -56.79 -47.89 79.18 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.499 1.124 . . . . 1.0 110.977 177.049 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 82.4 mtm180 -66.74 -38.33 86.42 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.499 1.125 . . . . 1.0 110.301 -177.255 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 64.0 t60 -62.23 -52.06 65.27 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.504 1.127 . . . . 1.0 109.633 179.662 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 37.5 t70 -66.11 -44.16 85.08 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.458 1.099 . . . . 1.0 109.316 -174.508 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 32.7 t -57.88 -48.14 80.72 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.546 1.154 . . . . 1.0 109.998 179.136 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -59.89 -47.17 92.3 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.534 1.146 . . . . 1.0 111.006 -178.417 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 37.1 t80 -58.95 -45.36 90.66 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.448 0.734 . . . . 1.0 111.002 179.383 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 3.2 mm-40 -63.43 -43.56 97.12 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.511 1.132 . . . . 1.0 110.266 -176.921 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 31.6 t . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.476 1.11 . . . . 1.0 109.272 -175.34 . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 34.9 tt0 . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 110.299 -0.26 . . . . 1.0 110.299 . . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 8.4 t80 -66.45 -45.98 77.94 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.448 1.093 . . . . 1.0 111.013 -177.567 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 36.4 mtt180 -61.34 -37.77 84.51 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.512 1.133 . . . . 1.0 110.289 178.439 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 56.1 t60 -66.79 -48.39 69.15 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.53 1.144 . . . . 1.0 109.619 -178.185 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 38.0 t70 -62.92 -44.3 96.46 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.489 1.118 . . . . 1.0 109.285 -177.595 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 22.5 t -62.98 -39.94 96.24 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.49 1.118 . . . . 1.0 110.024 -179.082 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -64.57 -43.28 96.75 Favored Glycine 0 CA--C 1.529 0.948 0 O-C-N 124.446 1.091 . . . . 1.0 111.036 -179.232 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 38.5 t80 -65.15 -41.53 94.66 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.484 0.755 . . . . 1.0 111.01 -179.821 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 38.5 mm-40 -64.94 -35.15 80.25 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.523 1.139 . . . . 1.0 110.296 -178.002 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 12.8 t . . . . . 0 C--N 1.326 -0.452 0 O-C-N 124.503 1.127 . . . . 1.0 109.248 178.749 . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 33.4 tt0 . . . . . 0 N--CA 1.454 -0.263 0 N-CA-C 110.314 -0.254 . . . . 1.0 110.314 . . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 25.6 t80 -60.87 -42.3 97.62 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.523 1.139 . . . . 1.0 111.041 -177.0 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 39.0 mtt85 -63.44 -36.86 85.13 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.495 1.122 . . . . 1.0 110.321 179.448 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 47.3 m-70 -69.28 -43.79 73.17 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.482 1.114 . . . . 1.0 109.61 -178.509 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 77.4 m-20 -61.31 -43.68 98.47 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.526 1.141 . . . . 1.0 109.307 179.827 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 20.6 t -64.16 -39.48 94.09 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.481 1.113 . . . . 1.0 110.009 -179.971 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -61.81 -46.51 94.01 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.537 1.148 . . . . 1.0 110.946 179.112 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 0.9 OUTLIER -62.14 -45.37 93.76 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.484 0.756 . . . . 1.0 110.987 179.292 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 24.4 mm-40 -61.62 -40.38 94.62 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.541 1.15 . . . . 1.0 110.274 -176.674 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 21.8 t . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.472 1.107 . . . . 1.0 109.283 -176.168 . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 3.3 mp0 . . . . . 0 N--CA 1.453 -0.308 0 N-CA-C 110.305 -0.257 . . . . 1.0 110.305 . . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 50.2 t80 -63.95 -45.58 88.51 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.474 1.109 . . . . 1.0 111.011 179.509 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 96.5 mtm-85 -66.12 -36.08 82.21 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.48 1.113 . . . . 1.0 110.299 -178.08 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 21.7 t-160 -67.25 -48.92 66.33 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.484 1.115 . . . . 1.0 109.612 -179.603 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 36.2 t70 -63.41 -43.24 98.07 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.502 1.126 . . . . 1.0 109.284 -177.599 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 33.2 t -57.81 -51.63 68.78 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.479 1.112 . . . . 1.0 109.979 178.042 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -58.78 -43.7 96.33 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.477 1.111 . . . . 1.0 111.015 -176.786 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 50.2 t80 -59.66 -46.89 87.68 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.492 0.76 . . . . 1.0 111.042 -179.775 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 30.7 mm-40 -73.74 -30.33 62.75 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.54 1.15 . . . . 1.0 110.299 -172.557 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 9.9 t . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.427 1.08 . . . . 1.0 109.343 177.337 . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 1.6 pm0 . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 110.306 -0.257 . . . . 1.0 110.306 . . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 41.6 t80 -68.82 -46.52 68.39 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.504 1.127 . . . . 1.0 111.027 179.136 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 72.2 mtt-85 -62.32 -36.62 82.74 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.459 1.1 . . . . 1.0 110.32 177.314 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 53.2 t60 -63.4 -53.58 50.15 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.505 1.128 . . . . 1.0 109.639 -179.925 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 75.0 m-20 -64.75 -40.56 95.5 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.472 1.107 . . . . 1.0 109.326 -175.06 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 23.0 t -62.45 -41.02 98.45 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.538 1.149 . . . . 1.0 109.991 179.721 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -64.66 -45.62 92.34 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.457 1.098 . . . . 1.0 110.987 -179.977 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 34.5 t80 -62.65 -44.64 95.76 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.468 0.746 . . . . 1.0 110.968 -179.103 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 51.5 mm-40 -61.9 -46.66 88.42 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.486 1.116 . . . . 1.0 110.288 -177.913 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 24.5 t . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.512 1.133 . . . . 1.0 109.298 -174.198 . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 10.4 t70 . . . . . 0 N--CA 1.453 -0.31 0 CA-C-O 120.521 0.2 . . . . 1.0 110.97 . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -61.03 -39.55 90.21 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.483 1.115 . . . . 1.0 109.289 -173.585 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 36.2 tt0 -57.96 -45.39 86.77 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.504 1.127 . . . . 1.0 110.258 -177.357 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 20.9 t80 -66.06 -42.7 89.12 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.473 1.108 . . . . 1.0 111.022 -177.616 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 78.7 mtt-85 -62.1 -40.75 96.92 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.447 1.092 . . . . 1.0 110.307 -179.747 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 43.2 m-70 -69.71 -43.91 71.44 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.49 1.119 . . . . 1.0 109.581 -177.799 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 22.4 t70 -62.0 -49.76 74.77 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.52 1.137 . . . . 1.0 109.329 -178.558 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 22.6 t -62.58 -36.57 83.1 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.514 1.134 . . . . 1.0 110.021 -178.316 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -61.53 -51.21 59.22 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.51 1.131 . . . . 1.0 111.021 178.347 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 31.7 t80 -62.17 -45.64 92.51 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.524 0.779 . . . . 1.0 111.027 -179.002 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 31.4 mm-40 -59.81 -51.14 71.02 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.531 1.144 . . . . 1.0 110.327 -176.903 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 50.3 t -74.04 -29.45 25.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.513 1.133 . . . . 1.0 109.329 -171.699 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 26.1 t-80 -60.2 -34.72 74.03 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.501 1.126 . . . . 1.0 109.611 177.45 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 0.4 OUTLIER -82.53 -65.42 1.01 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.471 1.107 . . . . 1.0 109.611 -177.347 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 4.2 pt20 -92.54 129.6 38.43 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.515 1.134 . . . . 1.0 110.279 -171.413 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 20.4 pttm . . . . . 0 C--O 1.25 1.11 0 CA-C-O 117.029 -1.463 . . . . 1.0 109.334 -171.224 . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 2.1 m-20 . . . . . 0 N--CA 1.453 -0.283 0 CA-C-O 120.499 0.19 . . . . 1.0 110.977 . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -71.05 -59.87 2.54 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.482 1.114 . . . . 1.0 109.287 -176.583 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 28.8 mm-40 -62.81 -34.39 77.19 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.518 1.136 . . . . 1.0 110.321 -170.991 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 64.7 t80 -56.3 -44.49 79.92 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.505 1.128 . . . . 1.0 111.018 177.665 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 76.1 mtm180 -71.59 -34.3 69.77 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.441 1.088 . . . . 1.0 110.298 -177.24 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 8.8 m-70 -61.84 -51.03 69.91 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.483 1.115 . . . . 1.0 109.592 177.096 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 47.5 m-20 -61.37 -48.79 79.66 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.552 1.157 . . . . 1.0 109.323 -178.661 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 34.7 t -58.89 -40.78 85.44 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.554 1.159 . . . . 1.0 109.989 -177.343 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -60.88 -46.35 94.71 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.424 1.077 . . . . 1.0 110.952 -179.509 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 5.3 t80 -64.4 -44.25 91.88 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.514 0.773 . . . . 1.0 111.005 179.833 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 42.6 mt-10 -58.67 -41.82 87.02 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.519 1.137 . . . . 1.0 110.295 -177.669 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 31.9 t -73.24 -45.6 52.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.468 1.105 . . . . 1.0 109.358 -177.038 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 23.6 t-160 -62.48 -42.9 99.81 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.48 1.113 . . . . 1.0 109.558 -174.668 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 24.3 m170 -111.33 40.53 2.06 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.465 1.103 . . . . 1.0 109.615 -174.681 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 9.9 pt20 -62.87 148.39 47.36 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.521 1.138 . . . . 1.0 110.301 176.404 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 55.1 mtpt . . . . . 0 C--O 1.251 1.135 0 CA-C-O 117.002 -1.475 . . . . 1.0 109.319 178.783 . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 5.5 m-20 . . . . . 0 N--CA 1.453 -0.299 0 CA-C-O 120.502 0.191 . . . . 1.0 110.998 . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -72.23 -37.7 69.11 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.512 1.133 . . . . 1.0 109.288 -177.984 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 3.3 mp0 -57.57 -48.02 80.48 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.558 1.161 . . . . 1.0 110.323 -179.591 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 52.9 t80 -58.59 -43.93 89.68 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.486 1.116 . . . . 1.0 111.002 -179.515 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 82.2 mtp180 -65.63 -37.37 86.38 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.535 1.147 . . . . 1.0 110.299 -177.658 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 55.7 m-70 -67.25 -45.68 76.0 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.487 1.117 . . . . 1.0 109.583 179.391 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 66.3 m-20 -61.53 -49.27 77.37 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.49 1.119 . . . . 1.0 109.293 -178.725 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 27.6 t -62.08 -34.99 77.33 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.466 1.103 . . . . 1.0 109.991 -178.424 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -62.61 -46.88 92.82 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.421 1.076 . . . . 1.0 111.017 178.863 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 2.8 t80 -63.93 -43.46 95.8 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.496 0.762 . . . . 1.0 110.964 178.338 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 32.3 mt-10 -58.14 -40.38 81.18 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.486 1.116 . . . . 1.0 110.295 -178.506 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 24.8 t -75.66 -42.47 41.24 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.464 1.103 . . . . 1.0 109.267 -176.806 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 23.0 t-160 -63.2 -43.68 97.47 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.528 1.143 . . . . 1.0 109.613 -175.608 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 35.7 m170 -109.9 39.56 2.11 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.509 1.13 . . . . 1.0 109.569 -174.725 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 10.0 pt20 -64.91 169.69 5.0 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.455 1.097 . . . . 1.0 110.336 -178.258 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--O 1.249 1.075 0 CA-C-O 117.009 -1.472 . . . . 1.0 109.33 177.526 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 11.7 t70 . . . . . 0 N--CA 1.453 -0.3 0 CA-C-O 120.526 0.203 . . . . 1.0 110.998 . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -64.39 -32.78 74.53 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.48 1.113 . . . . 1.0 109.308 -168.487 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 29.1 mm-40 -61.51 -32.7 72.74 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.48 1.113 . . . . 1.0 110.27 -170.533 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 58.9 t80 -64.87 -42.28 94.96 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.499 1.124 . . . . 1.0 111.034 178.479 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 96.2 mtm-85 -75.65 -30.01 59.31 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.495 1.122 . . . . 1.0 110.288 -176.989 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 12.9 m-70 -61.23 -51.41 69.07 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.472 1.108 . . . . 1.0 109.583 173.249 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 36.3 t70 -65.37 -37.67 87.74 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.528 1.143 . . . . 1.0 109.307 -176.645 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 70.0 m -59.44 -46.02 89.93 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.516 1.135 . . . . 1.0 110.022 177.515 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -60.98 -44.72 97.84 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.483 1.114 . . . . 1.0 111.024 -179.999 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 3.8 t80 -63.11 -46.93 85.0 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.506 0.768 . . . . 1.0 111.007 -178.984 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 19.0 mm-40 -56.96 -39.24 74.2 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.523 1.14 . . . . 1.0 110.302 -177.848 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 37.6 t -73.27 -45.57 52.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.522 1.139 . . . . 1.0 109.331 -178.813 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 23.3 t-160 -61.24 -40.47 94.17 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.452 1.095 . . . . 1.0 109.607 -173.578 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 20.5 m170 -113.81 37.97 3.11 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.457 1.098 . . . . 1.0 109.641 -175.475 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -59.79 143.27 51.52 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.497 1.123 . . . . 1.0 110.288 178.172 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.249 1.077 0 CA-C-O 116.978 -1.487 . . . . 1.0 109.324 -179.651 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 7.7 t0 . . . . . 0 N--CA 1.453 -0.301 0 CA-C-O 120.498 0.19 . . . . 1.0 111.046 . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -70.65 -64.7 0.85 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.493 1.121 . . . . 1.0 109.336 -173.567 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 2.4 pm0 -66.73 -24.64 66.25 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.481 1.113 . . . . 1.0 110.318 -174.444 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 65.2 t80 -61.53 -45.45 94.13 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.514 1.134 . . . . 1.0 110.993 176.031 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 82.7 mtm180 -70.91 -36.84 72.87 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.5 1.125 . . . . 1.0 110.297 -178.905 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 19.5 m-70 -62.66 -48.28 80.0 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.499 1.125 . . . . 1.0 109.599 179.385 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 38.3 t70 -64.77 -41.81 95.58 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.463 1.102 . . . . 1.0 109.273 -177.903 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 66.3 m -57.62 -45.48 85.33 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.506 1.129 . . . . 1.0 109.983 178.544 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -60.84 -46.92 93.56 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.464 1.102 . . . . 1.0 111.008 -179.46 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 0.0 OUTLIER -60.62 -47.95 83.97 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.544 0.791 . . . . 1.0 110.98 -178.955 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 31.2 mm-40 -58.73 -49.95 75.72 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.502 1.126 . . . . 1.0 110.25 -177.96 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 31.1 t -63.25 -38.58 82.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.513 1.133 . . . . 1.0 109.273 -175.905 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 9.1 t-160 -63.18 -42.17 99.33 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.491 1.119 . . . . 1.0 109.586 -178.107 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 10.2 m170 -78.52 -30.38 47.03 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.502 1.126 . . . . 1.0 109.611 -173.212 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 66.3 mt-30 -91.1 45.11 1.22 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.49 1.119 . . . . 1.0 110.276 178.616 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 64.6 tttm . . . . . 0 C--O 1.249 1.06 0 CA-C-O 116.98 -1.486 . . . . 1.0 109.265 -179.864 . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 24.5 t70 . . . . . 0 N--CA 1.454 -0.274 0 CA-C-O 120.461 0.172 . . . . 1.0 111.036 . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -76.9 -45.89 26.38 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.523 1.139 . . . . 1.0 109.284 -179.105 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 47.6 mt-10 -68.16 -32.97 73.61 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.539 1.149 . . . . 1.0 110.299 -175.828 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 56.7 t80 -57.89 -48.0 81.12 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.476 1.11 . . . . 1.0 111.013 174.873 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 76.4 mtt85 -65.73 -36.11 82.64 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.467 1.104 . . . . 1.0 110.307 -178.468 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 55.6 t60 -64.7 -54.28 34.11 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.473 1.108 . . . . 1.0 109.605 -179.069 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 89.6 m-20 -65.22 -36.83 85.37 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.443 1.09 . . . . 1.0 109.3 -174.677 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 44.4 t -60.09 -53.95 51.67 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.552 1.158 . . . . 1.0 109.997 177.018 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -59.84 -40.92 97.38 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.51 1.131 . . . . 1.0 111.006 -177.58 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 62.6 t80 -57.92 -51.67 68.67 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.482 0.754 . . . . 1.0 111.018 179.49 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 11' ' ' GLU . . . . . 0.409 ' CD ' ' HZ3' ' A' ' 16' ' ' LYS . 34.9 mm-40 -72.32 -26.37 61.92 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.559 1.162 . . . . 1.0 110.3 -172.706 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 7.1 t -70.49 -32.36 49.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.543 1.152 . . . . 1.0 109.303 177.378 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 7.9 t60 -66.46 -35.3 79.94 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.478 1.111 . . . . 1.0 109.579 -176.424 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 5.2 p80 -130.72 77.33 1.78 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.506 1.129 . . . . 1.0 109.635 174.444 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 32.2 mt-30 -59.48 145.87 42.38 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.487 1.117 . . . . 1.0 110.279 178.428 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 16' ' ' LYS . . . . . 0.409 ' HZ3' ' CD ' ' A' ' 11' ' ' GLU . 9.8 ptpp? . . . . . 0 C--O 1.25 1.082 0 CA-C-O 116.986 -1.483 . . . . 1.0 109.322 -171.734 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 19.9 p-10 . . . . . 0 N--CA 1.453 -0.313 0 CA-C-O 120.49 0.186 . . . . 1.0 111.015 . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -59.44 -33.27 71.06 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.539 1.149 . . . . 1.0 109.313 -179.603 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 3.0 mp0 -55.35 -48.31 74.43 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.436 1.085 . . . . 1.0 110.275 -178.312 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 39.4 t80 -61.16 -46.25 91.31 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.5 1.125 . . . . 1.0 110.984 -176.692 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 56.9 mtt85 -64.37 -36.43 84.11 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.511 1.132 . . . . 1.0 110.29 -177.639 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 56.7 t60 -67.31 -53.28 31.17 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.496 1.122 . . . . 1.0 109.59 -178.958 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 93.3 m-20 -64.62 -40.2 95.07 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.502 1.126 . . . . 1.0 109.31 -174.461 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 35.0 t -61.12 -48.44 81.64 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.483 1.115 . . . . 1.0 109.975 178.179 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -59.13 -46.23 94.09 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.509 1.13 . . . . 1.0 111.054 -179.059 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 57.3 t80 -58.16 -47.22 84.04 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.521 0.777 . . . . 1.0 111.002 178.848 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 5.6 mt-10 -58.78 -46.99 86.26 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.543 1.152 . . . . 1.0 110.285 -178.387 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 25.3 t -63.3 -34.22 65.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.488 1.118 . . . . 1.0 109.281 -176.307 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 6.6 t60 -66.47 -19.82 65.89 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.551 1.157 . . . . 1.0 109.581 -177.007 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 30.6 m170 -121.34 29.77 7.1 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.506 1.129 . . . . 1.0 109.59 -175.677 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 57.4 mt-30 -136.44 163.59 30.13 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.479 1.112 . . . . 1.0 110.276 -179.328 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 57.5 mtmt . . . . . 0 C--O 1.25 1.125 0 CA-C-O 116.952 -1.499 . . . . 1.0 109.293 -179.764 . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 17.1 p-10 . . . . . 0 N--CA 1.453 -0.279 0 CA-C-O 120.504 0.193 . . . . 1.0 110.979 . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -57.06 -40.8 77.55 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.492 1.12 . . . . 1.0 109.29 -169.895 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 39.4 tt0 -56.39 -53.23 59.76 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.488 1.117 . . . . 1.0 110.33 -179.544 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 38.8 t80 -63.24 -44.28 95.65 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.531 1.144 . . . . 1.0 111.054 -176.105 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 39.2 mtm105 -63.7 -33.93 76.73 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.496 1.122 . . . . 1.0 110.299 -178.298 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 23.2 t-160 -69.6 -47.15 64.48 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.503 1.127 . . . . 1.0 109.609 179.304 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 20.1 m-20 -62.22 -43.96 97.66 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.511 1.132 . . . . 1.0 109.286 -178.79 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 20.8 t -62.4 -39.13 92.24 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.445 1.091 . . . . 1.0 109.991 -178.982 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -62.03 -45.4 96.18 Favored Glycine 0 CA--C 1.531 1.048 0 O-C-N 124.509 1.13 . . . . 1.0 110.991 179.367 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 38.4 t80 -65.77 -44.3 86.25 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.549 0.793 . . . . 1.0 111.006 -179.2 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 30.7 mm-40 -59.91 -36.27 76.64 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.514 1.134 . . . . 1.0 110.247 -177.011 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 24.7 t -76.16 -50.1 23.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.507 1.129 . . . . 1.0 109.307 -177.523 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 23.6 t-160 -64.25 -46.0 85.64 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.515 1.134 . . . . 1.0 109.553 -173.195 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 33.1 m170 -104.97 59.17 0.69 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.548 1.155 . . . . 1.0 109.602 -178.076 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -52.48 126.94 20.99 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.461 1.1 . . . . 1.0 110.348 -174.388 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--O 1.249 1.078 0 CA-C-O 117.028 -1.463 . . . . 1.0 109.255 -172.652 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 N--CA 1.453 -0.304 0 CA-C-O 120.513 0.197 . . . . 1.0 111.005 . . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -72.93 -39.49 66.22 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.47 1.106 . . . . 1.0 109.294 169.869 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 32.8 tt0 -62.16 -43.29 99.15 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.546 1.154 . . . . 1.0 110.272 -177.772 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 51.7 t80 -57.32 -46.05 83.61 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.466 1.104 . . . . 1.0 111.038 178.494 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 85.2 mtm180 -65.65 -34.98 79.48 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.521 1.138 . . . . 1.0 110.307 -178.089 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 23.0 t-160 -65.75 -48.53 71.55 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.515 1.134 . . . . 1.0 109.653 179.913 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 18.1 m-20 -62.03 -47.24 85.65 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.47 1.106 . . . . 1.0 109.299 -179.788 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 26.6 t -57.45 -43.45 83.95 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.53 1.144 . . . . 1.0 110.0 -178.152 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -60.21 -46.0 95.03 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.542 1.151 . . . . 1.0 111.017 -179.544 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 3.2 t80 -63.34 -45.63 90.33 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.546 0.792 . . . . 1.0 111.011 179.095 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 31.5 mt-10 -56.03 -50.33 71.22 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.53 1.144 . . . . 1.0 110.308 -179.701 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 41.5 t -65.52 -41.25 90.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.486 1.116 . . . . 1.0 109.296 -176.181 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 10.5 t-160 -59.85 -40.55 88.92 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.51 1.131 . . . . 1.0 109.562 -178.324 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 14.9 m-70 -90.27 15.03 11.17 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.474 1.109 . . . . 1.0 109.594 -175.401 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 36.3 mm-40 -133.9 34.51 3.37 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.536 1.147 . . . . 1.0 110.29 173.915 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 63.2 tttp . . . . . 0 C--O 1.25 1.103 0 CA-C-O 117.009 -1.472 . . . . 1.0 109.335 -175.091 . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 N--CA 1.452 -0.338 0 CA-C-O 120.495 0.188 . . . . 1.0 111.003 . . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -73.0 -41.66 64.07 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.487 1.117 . . . . 1.0 109.312 167.921 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 20.5 mm-40 -58.04 -47.11 84.1 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.479 1.112 . . . . 1.0 110.29 -177.276 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 57.5 t80 -56.01 -43.85 78.13 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.465 1.103 . . . . 1.0 111.028 -178.283 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 82.7 mtm180 -69.14 -35.69 76.65 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.517 1.136 . . . . 1.0 110.331 -176.078 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 21.4 t-160 -66.44 -47.33 73.5 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.457 1.098 . . . . 1.0 109.544 -179.74 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 69.2 m-20 -63.96 -40.88 97.42 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.538 1.148 . . . . 1.0 109.303 -179.498 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 70.9 m -60.61 -47.68 85.16 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.543 1.152 . . . . 1.0 109.985 179.699 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -60.56 -43.25 99.1 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.558 1.161 . . . . 1.0 111.015 -178.992 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 50.7 t80 -58.94 -44.59 91.43 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.528 0.781 . . . . 1.0 110.963 179.273 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 1.9 mt-10 -65.66 -37.28 86.09 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.492 1.12 . . . . 1.0 110.28 -175.087 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 35.8 t -73.05 -34.96 47.01 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.414 1.071 . . . . 1.0 109.303 -178.523 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 80.7 t60 -61.05 -34.7 75.3 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.529 1.143 . . . . 1.0 109.587 -179.815 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 1.7 m-70 -75.58 -51.15 13.53 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.466 1.104 . . . . 1.0 109.632 173.872 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 36.7 mt-30 -94.73 61.07 2.58 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.47 1.106 . . . . 1.0 110.297 -168.448 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 51.8 mttp . . . . . 0 C--O 1.251 1.134 0 CA-C-O 116.972 -1.489 . . . . 1.0 109.284 169.784 . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 46.7 m-20 . . . . . 0 N--CA 1.453 -0.29 0 CA-C-O 120.45 0.167 . . . . 1.0 111.0 . . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -96.02 -25.41 15.93 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.542 1.151 . . . . 1.0 109.291 -175.973 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 3.4 mp0 -65.4 -46.93 78.07 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.485 1.115 . . . . 1.0 110.264 -162.005 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 52.8 t80 -57.03 -45.23 83.28 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.492 1.12 . . . . 1.0 111.006 -178.031 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 76.7 mtm180 -73.32 -34.39 65.67 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.466 1.104 . . . . 1.0 110.266 -175.812 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 58.3 t60 -65.51 -54.49 27.4 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.561 1.163 . . . . 1.0 109.59 -179.53 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 83.2 m-20 -64.05 -36.47 84.09 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.485 1.115 . . . . 1.0 109.255 -175.959 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 41.0 t -61.86 -52.86 62.42 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.471 1.107 . . . . 1.0 109.996 178.282 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -59.7 -43.47 97.76 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.529 1.143 . . . . 1.0 111.053 -176.967 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 14.2 t80 -55.17 -51.28 66.99 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.494 0.761 . . . . 1.0 110.984 179.35 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 4.1 mm-40 -67.03 -39.58 87.03 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.491 1.119 . . . . 1.0 110.311 -175.486 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 4.3 t -60.35 -40.34 83.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.462 1.101 . . . . 1.0 109.305 -176.038 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 42.9 m-70 -74.5 -42.77 58.38 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.538 1.149 . . . . 1.0 109.624 -178.261 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 2.8 m80 -71.04 -30.48 66.68 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.485 1.116 . . . . 1.0 109.623 -169.419 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 15' ' ' GLN . . . . . 0.47 ' C ' ' HE3' ' A' ' 16' ' ' LYS . 33.2 mm-40 -84.46 45.36 1.12 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.487 1.117 . . . . 1.0 110.296 -171.502 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 16' ' ' LYS . . . . . 0.47 ' HE3' ' C ' ' A' ' 15' ' ' GLN . 5.1 mtmt . . . . . 0 C--O 1.25 1.1 0 CA-C-O 117.019 -1.467 . . . . 1.0 109.27 171.415 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 N--CA 1.452 -0.325 0 CA-C-O 120.484 0.183 . . . . 1.0 110.999 . . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -69.22 -45.13 70.61 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.558 1.161 . . . . 1.0 109.32 172.365 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 33.4 tt0 -58.09 -44.83 87.81 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.542 1.151 . . . . 1.0 110.296 -177.797 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 63.7 t80 -56.46 -45.09 81.06 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.524 1.14 . . . . 1.0 111.008 179.619 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 82.8 mtm180 -68.43 -34.46 76.02 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.483 1.114 . . . . 1.0 110.304 -176.286 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 25.2 m-70 -65.99 -46.04 79.47 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.47 1.106 . . . . 1.0 109.608 178.566 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 56.2 m-20 -63.69 -44.1 94.67 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.515 1.134 . . . . 1.0 109.296 -179.029 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 22.7 t -62.47 -37.35 85.61 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.499 1.124 . . . . 1.0 109.998 -179.518 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -64.91 -45.96 90.86 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.512 1.133 . . . . 1.0 110.969 179.683 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 36.6 t80 -65.46 -40.4 93.17 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.527 0.78 . . . . 1.0 111.021 -179.081 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 11.5 mm-40 -60.69 -48.14 83.11 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.493 1.121 . . . . 1.0 110.316 -179.513 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 26.5 t -68.06 -31.41 51.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.502 1.127 . . . . 1.0 109.28 -175.117 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 17.3 t-160 -75.92 -59.63 2.67 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.469 1.105 . . . . 1.0 109.638 -177.426 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 30.4 m-70 -81.53 -55.14 4.86 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.545 1.153 . . . . 1.0 109.588 -169.105 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 3.3 mp0 -87.59 46.35 1.37 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.479 1.112 . . . . 1.0 110.299 -174.225 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 20.3 ttmm . . . . . 0 C--O 1.249 1.076 0 CA-C-O 117.021 -1.466 . . . . 1.0 109.265 -177.049 . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 N--CA 1.453 -0.315 0 CA-C-O 120.51 0.195 . . . . 1.0 111.004 . . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -74.22 -40.53 62.38 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.522 1.139 . . . . 1.0 109.282 166.546 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 27.8 mm-40 -63.89 -30.93 71.97 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.457 1.098 . . . . 1.0 110.265 -175.536 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 52.1 t80 -59.5 -46.26 89.32 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.495 1.122 . . . . 1.0 111.015 175.791 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 82.5 mtt85 -69.33 -35.08 75.56 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.542 1.151 . . . . 1.0 110.287 -177.45 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 9.7 m-70 -63.39 -47.23 82.9 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.525 1.14 . . . . 1.0 109.574 177.632 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 38.8 t70 -66.17 -42.6 88.73 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.461 1.101 . . . . 1.0 109.314 -176.449 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 23.2 t -60.11 -41.95 93.7 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.449 1.093 . . . . 1.0 110.019 179.056 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -65.57 -44.91 91.99 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.478 1.111 . . . . 1.0 110.949 179.406 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 30.9 t80 -57.13 -47.21 81.69 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.517 0.775 . . . . 1.0 110.953 178.341 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 17.4 mm-40 -64.71 -40.8 95.97 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.54 1.15 . . . . 1.0 110.321 -175.813 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 9.2 t -62.13 -34.92 66.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.518 1.136 . . . . 1.0 109.321 -179.106 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 9.2 t60 -68.12 -17.51 64.38 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.463 1.102 . . . . 1.0 109.613 -178.454 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 40.3 m170 -119.78 30.76 6.88 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.475 1.109 . . . . 1.0 109.645 -178.041 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 51.3 mt-30 -134.23 161.89 33.67 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.49 1.119 . . . . 1.0 110.303 177.193 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 63.4 pttt . . . . . 0 C--O 1.25 1.099 0 CA-C-O 116.985 -1.483 . . . . 1.0 109.302 -179.241 . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 18.7 t70 . . . . . 0 N--CA 1.453 -0.321 0 CA-C-O 120.487 0.184 . . . . 1.0 111.06 . . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -65.22 -41.08 94.8 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.484 1.115 . . . . 1.0 109.285 -176.057 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 33.2 tt0 -58.11 -45.09 87.87 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.499 1.124 . . . . 1.0 110.331 -176.95 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 35.7 t80 -60.47 -45.45 93.67 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.523 1.14 . . . . 1.0 110.971 -176.453 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 47.3 mtt85 -66.86 -32.88 74.45 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.493 1.121 . . . . 1.0 110.349 -179.088 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 21.2 t-160 -67.5 -48.12 68.02 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.5 1.125 . . . . 1.0 109.617 -179.76 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 54.2 m-20 -63.05 -42.26 99.68 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.516 1.135 . . . . 1.0 109.311 -179.502 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 15.9 t -62.4 -42.47 99.45 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.487 1.117 . . . . 1.0 109.946 -179.998 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -64.32 -42.78 97.62 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.506 1.129 . . . . 1.0 110.986 -178.633 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 40.6 t80 -64.16 -42.48 96.73 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.452 0.737 . . . . 1.0 110.983 -179.739 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 31.9 mm-40 -65.46 -36.7 84.69 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.517 1.136 . . . . 1.0 110.292 -177.313 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 14.5 t -68.89 -43.46 82.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.492 1.12 . . . . 1.0 109.276 179.819 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 23.7 t-160 -65.28 -55.23 19.52 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.542 1.151 . . . . 1.0 109.604 -178.939 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 47.0 m170 -95.48 53.09 1.44 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.477 1.111 . . . . 1.0 109.63 179.747 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 6.5 pt20 -64.56 150.84 46.05 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.473 1.108 . . . . 1.0 110.285 179.859 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 1.7 mppt? . . . . . 0 C--O 1.25 1.083 0 CA-C-O 117.021 -1.466 . . . . 1.0 109.297 -176.909 . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 12.0 m-20 . . . . . 0 N--CA 1.452 -0.349 0 CA-C-O 120.459 0.171 . . . . 1.0 111.009 . . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -69.8 -33.39 72.29 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.532 1.145 . . . . 1.0 109.278 -175.774 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 3.3 mp0 -56.65 -48.32 77.83 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.484 1.115 . . . . 1.0 110.281 -177.683 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 65.0 t80 -59.86 -47.12 87.04 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.527 1.142 . . . . 1.0 111.005 -176.272 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 85.4 mtm180 -67.06 -38.02 85.05 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.488 1.118 . . . . 1.0 110.318 -177.353 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 51.3 t60 -60.9 -54.39 45.6 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.498 1.124 . . . . 1.0 109.599 178.807 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 94.9 m-20 -63.5 -43.04 98.36 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.492 1.12 . . . . 1.0 109.28 -174.869 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 43.7 t -56.63 -50.42 72.07 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.478 1.111 . . . . 1.0 109.987 177.616 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -60.3 -46.91 93.42 Favored Glycine 0 CA--C 1.529 0.952 0 O-C-N 124.541 1.15 . . . . 1.0 111.024 -177.777 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 30.9 t80 -57.85 -47.77 81.74 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.488 0.758 . . . . 1.0 110.97 178.738 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 34.4 mt-10 -64.82 -37.73 88.6 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.507 1.129 . . . . 1.0 110.291 -175.896 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 16.3 t -65.93 -33.23 62.15 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.51 1.131 . . . . 1.0 109.231 -179.959 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 8.4 t60 -66.37 -17.98 65.09 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.479 1.112 . . . . 1.0 109.578 -179.075 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 35.6 m170 -117.94 23.21 11.8 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.468 1.105 . . . . 1.0 109.614 -179.222 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 45.8 tt0 -68.89 145.73 53.42 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.54 1.15 . . . . 1.0 110.315 177.739 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 58.0 mtpt . . . . . 0 C--O 1.249 1.06 0 CA-C-O 117.008 -1.472 . . . . 1.0 109.244 175.501 . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 22.0 t70 . . . . . 0 N--CA 1.453 -0.313 0 CA-C-O 120.515 0.198 . . . . 1.0 111.0 . . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -78.64 -47.55 16.84 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.51 1.132 . . . . 1.0 109.327 -177.315 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 28.5 tt0 -66.49 -38.71 87.86 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.477 1.111 . . . . 1.0 110.315 -174.295 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 68.5 t80 -56.79 -47.89 79.18 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.499 1.124 . . . . 1.0 110.977 177.049 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 82.4 mtm180 -66.74 -38.33 86.42 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.499 1.125 . . . . 1.0 110.301 -177.255 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 64.0 t60 -62.23 -52.06 65.27 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.504 1.127 . . . . 1.0 109.633 179.662 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 37.5 t70 -66.11 -44.16 85.08 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.458 1.099 . . . . 1.0 109.316 -174.508 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 32.7 t -57.88 -48.14 80.72 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.546 1.154 . . . . 1.0 109.998 179.136 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -59.89 -47.17 92.3 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.534 1.146 . . . . 1.0 111.006 -178.417 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 37.1 t80 -58.95 -45.36 90.66 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.448 0.734 . . . . 1.0 111.002 179.383 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 3.2 mm-40 -63.43 -43.56 97.12 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.511 1.132 . . . . 1.0 110.266 -176.921 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 31.6 t -70.55 -26.46 28.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.476 1.11 . . . . 1.0 109.272 -175.34 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 34.0 t-80 -59.0 -37.89 77.92 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.449 1.093 . . . . 1.0 109.593 179.595 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 27.6 m170 -101.04 -58.06 1.97 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.468 1.105 . . . . 1.0 109.581 -172.801 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 36.5 mt-30 -83.93 134.09 34.68 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.47 1.106 . . . . 1.0 110.304 -172.662 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 50.3 mttm . . . . . 0 C--O 1.25 1.094 0 CA-C-O 116.984 -1.484 . . . . 1.0 109.352 -175.532 . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 52.3 t0 . . . . . 0 N--CA 1.453 -0.279 0 CA-C-O 120.488 0.185 . . . . 1.0 110.991 . . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -58.35 -40.75 83.06 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.505 1.128 . . . . 1.0 109.268 -174.921 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 34.9 tt0 -62.74 -43.17 99.51 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.501 1.126 . . . . 1.0 110.299 -177.696 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 8.4 t80 -66.45 -45.98 77.94 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.448 1.093 . . . . 1.0 111.013 -177.567 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 36.4 mtt180 -61.34 -37.77 84.51 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.512 1.133 . . . . 1.0 110.289 178.439 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 56.1 t60 -66.79 -48.39 69.15 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.53 1.144 . . . . 1.0 109.619 -178.185 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 38.0 t70 -62.92 -44.3 96.46 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.489 1.118 . . . . 1.0 109.285 -177.595 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 22.5 t -62.98 -39.94 96.24 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.49 1.118 . . . . 1.0 110.024 -179.082 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -64.57 -43.28 96.75 Favored Glycine 0 CA--C 1.529 0.948 0 O-C-N 124.446 1.091 . . . . 1.0 111.036 -179.232 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 38.5 t80 -65.15 -41.53 94.66 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.484 0.755 . . . . 1.0 111.01 -179.821 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 38.5 mm-40 -64.94 -35.15 80.25 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.523 1.139 . . . . 1.0 110.296 -178.002 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 12.8 t -71.48 -42.97 72.78 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.503 1.127 . . . . 1.0 109.248 178.749 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 23.6 t-160 -62.05 -46.4 89.31 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.547 1.155 . . . . 1.0 109.623 -178.673 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 46.6 m170 -110.68 60.45 0.61 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.522 1.139 . . . . 1.0 109.566 -179.922 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 24.9 tt0 -76.22 145.68 39.6 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.51 1.131 . . . . 1.0 110.301 -178.226 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.25 1.103 0 CA-C-O 117.003 -1.475 . . . . 1.0 109.292 176.877 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 20.4 p-10 . . . . . 0 N--CA 1.453 -0.304 0 CA-C-O 120.454 0.169 . . . . 1.0 111.024 . . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -56.37 -46.2 80.17 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.567 1.167 . . . . 1.0 109.31 177.979 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 33.4 tt0 -57.16 -48.04 79.7 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.496 1.122 . . . . 1.0 110.314 -179.379 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 25.6 t80 -60.87 -42.3 97.62 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.523 1.139 . . . . 1.0 111.041 -177.0 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 39.0 mtt85 -63.44 -36.86 85.13 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.495 1.122 . . . . 1.0 110.321 179.448 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 47.3 m-70 -69.28 -43.79 73.17 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.482 1.114 . . . . 1.0 109.61 -178.509 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 77.4 m-20 -61.31 -43.68 98.47 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.526 1.141 . . . . 1.0 109.307 179.827 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 20.6 t -64.16 -39.48 94.09 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.481 1.113 . . . . 1.0 110.009 -179.971 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -61.81 -46.51 94.01 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.537 1.148 . . . . 1.0 110.946 179.112 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 0.9 OUTLIER -62.14 -45.37 93.76 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.484 0.756 . . . . 1.0 110.987 179.292 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 24.4 mm-40 -61.62 -40.38 94.62 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.541 1.15 . . . . 1.0 110.274 -176.674 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 21.8 t -74.13 -39.97 50.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.472 1.107 . . . . 1.0 109.283 -176.168 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 23.7 t-160 -62.05 -47.9 82.65 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.5 1.125 . . . . 1.0 109.621 178.398 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 32.4 m170 -101.43 53.24 0.83 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.546 1.154 . . . . 1.0 109.602 179.855 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 7.1 pt20 -68.53 165.1 19.78 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.484 1.115 . . . . 1.0 110.296 -179.268 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 4.1 mptt . . . . . 0 C--O 1.249 1.078 0 CA-C-O 117.03 -1.462 . . . . 1.0 109.259 -170.679 . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 17.7 p-10 . . . . . 0 N--CA 1.453 -0.304 0 CA-C-O 120.485 0.183 . . . . 1.0 111.024 . . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -61.06 -31.05 70.71 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.5 1.125 . . . . 1.0 109.308 -177.012 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 3.3 mp0 -62.39 -41.65 98.81 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.5 1.125 . . . . 1.0 110.305 -175.015 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 50.2 t80 -63.95 -45.58 88.51 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.474 1.109 . . . . 1.0 111.011 179.509 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 96.5 mtm-85 -66.12 -36.08 82.21 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.48 1.113 . . . . 1.0 110.299 -178.08 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 21.7 t-160 -67.25 -48.92 66.33 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.484 1.115 . . . . 1.0 109.612 -179.603 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 36.2 t70 -63.41 -43.24 98.07 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.502 1.126 . . . . 1.0 109.284 -177.599 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 33.2 t -57.81 -51.63 68.78 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.479 1.112 . . . . 1.0 109.979 178.042 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -58.78 -43.7 96.33 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.477 1.111 . . . . 1.0 111.015 -176.786 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 50.2 t80 -59.66 -46.89 87.68 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.492 0.76 . . . . 1.0 111.042 -179.775 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 30.7 mm-40 -73.74 -30.33 62.75 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.54 1.15 . . . . 1.0 110.299 -172.557 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 9.9 t -68.6 -41.37 82.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.427 1.08 . . . . 1.0 109.343 177.337 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 22.9 t-160 -66.04 -49.23 68.4 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.512 1.132 . . . . 1.0 109.63 178.012 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 24.6 m170 -95.78 46.56 1.09 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.478 1.111 . . . . 1.0 109.583 -177.74 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 6.9 pt20 -62.18 138.33 58.39 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.55 1.156 . . . . 1.0 110.262 -178.881 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 17.8 pttm . . . . . 0 C--O 1.25 1.119 0 CA-C-O 116.948 -1.501 . . . . 1.0 109.333 -168.211 . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 10.3 t70 . . . . . 0 N--CA 1.453 -0.294 0 CA-C-O 120.454 0.169 . . . . 1.0 110.989 . . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -65.8 -43.04 89.91 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.522 1.139 . . . . 1.0 109.327 -169.182 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 3' ' ' GLU . . . . . 0.511 ' CD ' ' H ' ' A' ' 3' ' ' GLU . 1.6 pm0 -69.18 -32.3 71.51 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.489 1.118 . . . . 1.0 110.306 -173.983 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 41.6 t80 -68.82 -46.52 68.39 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.504 1.127 . . . . 1.0 111.027 179.136 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 72.2 mtt-85 -62.32 -36.62 82.74 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.459 1.1 . . . . 1.0 110.32 177.314 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 53.2 t60 -63.4 -53.58 50.15 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.505 1.128 . . . . 1.0 109.639 -179.925 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 75.0 m-20 -64.75 -40.56 95.5 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.472 1.107 . . . . 1.0 109.326 -175.06 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 23.0 t -62.45 -41.02 98.45 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.538 1.149 . . . . 1.0 109.991 179.721 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -64.66 -45.62 92.34 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.457 1.098 . . . . 1.0 110.987 -179.977 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 34.5 t80 -62.65 -44.64 95.76 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.468 0.746 . . . . 1.0 110.968 -179.103 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 51.5 mm-40 -61.9 -46.66 88.42 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.486 1.116 . . . . 1.0 110.288 -177.913 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 24.5 t -69.03 -31.96 52.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.512 1.133 . . . . 1.0 109.298 -174.198 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 72.0 t60 -59.8 -33.34 71.6 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.506 1.129 . . . . 1.0 109.546 179.306 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 64.2 m170 -92.81 -71.08 0.67 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.47 1.106 . . . . 1.0 109.587 179.937 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 31.1 mt-30 -82.65 122.4 28.08 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.504 1.128 . . . . 1.0 110.301 -168.756 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 10.2 ptpp? . . . . . 0 C--O 1.25 1.084 0 CA-C-O 117.071 -1.443 . . . . 1.0 109.288 178.82 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 36.2 tt0 . . . . . 0 N--CA 1.454 -0.274 0 N-CA-C 110.258 -0.275 . . . . 1.0 110.258 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 20.9 t80 -66.06 -42.7 89.12 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.473 1.108 . . . . 1.0 111.022 -177.616 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 78.7 mtt-85 -62.1 -40.75 96.92 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.447 1.092 . . . . 1.0 110.307 -179.747 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 43.2 m-70 -69.71 -43.91 71.44 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.49 1.119 . . . . 1.0 109.581 -177.799 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 22.4 t70 -62.0 -49.76 74.77 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.52 1.137 . . . . 1.0 109.329 -178.558 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 22.6 t -62.58 -36.57 83.1 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.514 1.134 . . . . 1.0 110.021 -178.316 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -61.53 -51.21 59.22 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.51 1.131 . . . . 1.0 111.021 178.347 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 31.7 t80 -62.17 -45.64 92.51 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.524 0.779 . . . . 1.0 111.027 -179.002 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 31.4 mm-40 -59.81 -51.14 71.02 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.531 1.144 . . . . 1.0 110.327 -176.903 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 50.3 t . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.513 1.133 . . . . 1.0 109.329 -171.699 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 28.8 mm-40 . . . . . 0 N--CA 1.454 -0.268 0 N-CA-C 110.321 -0.252 . . . . 1.0 110.321 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 64.7 t80 -56.3 -44.49 79.92 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.505 1.128 . . . . 1.0 111.018 177.665 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 76.1 mtm180 -71.59 -34.3 69.77 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.441 1.088 . . . . 1.0 110.298 -177.24 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 8.8 m-70 -61.84 -51.03 69.91 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.483 1.115 . . . . 1.0 109.592 177.096 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 47.5 m-20 -61.37 -48.79 79.66 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.552 1.157 . . . . 1.0 109.323 -178.661 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 34.7 t -58.89 -40.78 85.44 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.554 1.159 . . . . 1.0 109.989 -177.343 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -60.88 -46.35 94.71 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.424 1.077 . . . . 1.0 110.952 -179.509 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 5.3 t80 -64.4 -44.25 91.88 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.514 0.773 . . . . 1.0 111.005 179.833 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 42.6 mt-10 -58.67 -41.82 87.02 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.519 1.137 . . . . 1.0 110.295 -177.669 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 31.9 t . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.468 1.105 . . . . 1.0 109.358 -177.038 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 3.3 mp0 . . . . . 0 N--CA 1.453 -0.317 0 N-CA-C 110.323 -0.251 . . . . 1.0 110.323 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 52.9 t80 -58.59 -43.93 89.68 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.486 1.116 . . . . 1.0 111.002 -179.515 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 82.2 mtp180 -65.63 -37.37 86.38 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.535 1.147 . . . . 1.0 110.299 -177.658 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 55.7 m-70 -67.25 -45.68 76.0 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.487 1.117 . . . . 1.0 109.583 179.391 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 66.3 m-20 -61.53 -49.27 77.37 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.49 1.119 . . . . 1.0 109.293 -178.725 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 27.6 t -62.08 -34.99 77.33 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.466 1.103 . . . . 1.0 109.991 -178.424 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -62.61 -46.88 92.82 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.421 1.076 . . . . 1.0 111.017 178.863 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 2.8 t80 -63.93 -43.46 95.8 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.496 0.762 . . . . 1.0 110.964 178.338 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 32.3 mt-10 -58.14 -40.38 81.18 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.486 1.116 . . . . 1.0 110.295 -178.506 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 24.8 t . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.464 1.103 . . . . 1.0 109.267 -176.806 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 29.1 mm-40 . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 110.27 -0.27 . . . . 1.0 110.27 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 58.9 t80 -64.87 -42.28 94.96 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.499 1.124 . . . . 1.0 111.034 178.479 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 96.2 mtm-85 -75.65 -30.01 59.31 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.495 1.122 . . . . 1.0 110.288 -176.989 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 12.9 m-70 -61.23 -51.41 69.07 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.472 1.108 . . . . 1.0 109.583 173.249 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 36.3 t70 -65.37 -37.67 87.74 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.528 1.143 . . . . 1.0 109.307 -176.645 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 70.0 m -59.44 -46.02 89.93 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.516 1.135 . . . . 1.0 110.022 177.515 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -60.98 -44.72 97.84 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.483 1.114 . . . . 1.0 111.024 -179.999 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 3.8 t80 -63.11 -46.93 85.0 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.506 0.768 . . . . 1.0 111.007 -178.984 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 19.0 mm-40 -56.96 -39.24 74.2 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.523 1.14 . . . . 1.0 110.302 -177.848 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 37.6 t . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.522 1.139 . . . . 1.0 109.331 -178.813 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 2.4 pm0 . . . . . 0 N--CA 1.453 -0.297 0 N-CA-C 110.318 -0.253 . . . . 1.0 110.318 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 65.2 t80 -61.53 -45.45 94.13 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.514 1.134 . . . . 1.0 110.993 176.031 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 82.7 mtm180 -70.91 -36.84 72.87 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.5 1.125 . . . . 1.0 110.297 -178.905 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 19.5 m-70 -62.66 -48.28 80.0 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.499 1.125 . . . . 1.0 109.599 179.385 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 38.3 t70 -64.77 -41.81 95.58 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.463 1.102 . . . . 1.0 109.273 -177.903 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 66.3 m -57.62 -45.48 85.33 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.506 1.129 . . . . 1.0 109.983 178.544 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -60.84 -46.92 93.56 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.464 1.102 . . . . 1.0 111.008 -179.46 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 0.0 OUTLIER -60.62 -47.95 83.97 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.544 0.791 . . . . 1.0 110.98 -178.955 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 31.2 mm-40 -58.73 -49.95 75.72 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.502 1.126 . . . . 1.0 110.25 -177.96 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 31.1 t . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.513 1.133 . . . . 1.0 109.273 -175.905 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 47.6 mt-10 . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 110.299 -0.259 . . . . 1.0 110.299 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 56.7 t80 -57.89 -48.0 81.12 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.476 1.11 . . . . 1.0 111.013 174.873 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 76.4 mtt85 -65.73 -36.11 82.64 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.467 1.104 . . . . 1.0 110.307 -178.468 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 55.6 t60 -64.7 -54.28 34.11 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.473 1.108 . . . . 1.0 109.605 -179.069 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 89.6 m-20 -65.22 -36.83 85.37 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.443 1.09 . . . . 1.0 109.3 -174.677 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 44.4 t -60.09 -53.95 51.67 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.552 1.158 . . . . 1.0 109.997 177.018 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -59.84 -40.92 97.38 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.51 1.131 . . . . 1.0 111.006 -177.58 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 62.6 t80 -57.92 -51.67 68.67 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.482 0.754 . . . . 1.0 111.018 179.49 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 34.9 mm-40 -72.32 -26.37 61.92 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.559 1.162 . . . . 1.0 110.3 -172.706 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 7.1 t . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.543 1.152 . . . . 1.0 109.303 177.378 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 3.0 mp0 . . . . . 0 N--CA 1.453 -0.304 0 N-CA-C 110.275 -0.268 . . . . 1.0 110.275 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 39.4 t80 -61.16 -46.25 91.31 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.5 1.125 . . . . 1.0 110.984 -176.692 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 56.9 mtt85 -64.37 -36.43 84.11 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.511 1.132 . . . . 1.0 110.29 -177.639 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 56.7 t60 -67.31 -53.28 31.17 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.496 1.122 . . . . 1.0 109.59 -178.958 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 93.3 m-20 -64.62 -40.2 95.07 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.502 1.126 . . . . 1.0 109.31 -174.461 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 35.0 t -61.12 -48.44 81.64 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.483 1.115 . . . . 1.0 109.975 178.179 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -59.13 -46.23 94.09 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.509 1.13 . . . . 1.0 111.054 -179.059 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 57.3 t80 -58.16 -47.22 84.04 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.521 0.777 . . . . 1.0 111.002 178.848 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 5.6 mt-10 -58.78 -46.99 86.26 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.543 1.152 . . . . 1.0 110.285 -178.387 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 25.3 t . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.488 1.118 . . . . 1.0 109.281 -176.307 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 39.4 tt0 . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 110.33 -0.248 . . . . 1.0 110.33 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 38.8 t80 -63.24 -44.28 95.65 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.531 1.144 . . . . 1.0 111.054 -176.105 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 39.2 mtm105 -63.7 -33.93 76.73 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.496 1.122 . . . . 1.0 110.299 -178.298 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 23.2 t-160 -69.6 -47.15 64.48 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.503 1.127 . . . . 1.0 109.609 179.304 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 20.1 m-20 -62.22 -43.96 97.66 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.511 1.132 . . . . 1.0 109.286 -178.79 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 20.8 t -62.4 -39.13 92.24 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.445 1.091 . . . . 1.0 109.991 -178.982 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -62.03 -45.4 96.18 Favored Glycine 0 CA--C 1.531 1.048 0 O-C-N 124.509 1.13 . . . . 1.0 110.991 179.367 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 38.4 t80 -65.77 -44.3 86.25 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.549 0.793 . . . . 1.0 111.006 -179.2 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 30.7 mm-40 -59.91 -36.27 76.64 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.514 1.134 . . . . 1.0 110.247 -177.011 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 24.7 t . . . . . 0 C--N 1.325 -0.497 0 O-C-N 124.507 1.129 . . . . 1.0 109.307 -177.523 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 32.8 tt0 . . . . . 0 N--CA 1.454 -0.252 0 N-CA-C 110.272 -0.27 . . . . 1.0 110.272 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 51.7 t80 -57.32 -46.05 83.61 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.466 1.104 . . . . 1.0 111.038 178.494 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 85.2 mtm180 -65.65 -34.98 79.48 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.521 1.138 . . . . 1.0 110.307 -178.089 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 23.0 t-160 -65.75 -48.53 71.55 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.515 1.134 . . . . 1.0 109.653 179.913 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 18.1 m-20 -62.03 -47.24 85.65 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.47 1.106 . . . . 1.0 109.299 -179.788 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 26.6 t -57.45 -43.45 83.95 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.53 1.144 . . . . 1.0 110.0 -178.152 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -60.21 -46.0 95.03 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.542 1.151 . . . . 1.0 111.017 -179.544 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 3.2 t80 -63.34 -45.63 90.33 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.546 0.792 . . . . 1.0 111.011 179.095 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 31.5 mt-10 -56.03 -50.33 71.22 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.53 1.144 . . . . 1.0 110.308 -179.701 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 41.5 t . . . . . 0 C--N 1.325 -0.476 0 O-C-N 124.486 1.116 . . . . 1.0 109.296 -176.181 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 20.5 mm-40 . . . . . 0 N--CA 1.454 -0.273 0 N-CA-C 110.29 -0.263 . . . . 1.0 110.29 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 57.5 t80 -56.01 -43.85 78.13 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.465 1.103 . . . . 1.0 111.028 -178.283 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 82.7 mtm180 -69.14 -35.69 76.65 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.517 1.136 . . . . 1.0 110.331 -176.078 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 21.4 t-160 -66.44 -47.33 73.5 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.457 1.098 . . . . 1.0 109.544 -179.74 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 69.2 m-20 -63.96 -40.88 97.42 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.538 1.148 . . . . 1.0 109.303 -179.498 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 70.9 m -60.61 -47.68 85.16 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.543 1.152 . . . . 1.0 109.985 179.699 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -60.56 -43.25 99.1 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.558 1.161 . . . . 1.0 111.015 -178.992 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 50.7 t80 -58.94 -44.59 91.43 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.528 0.781 . . . . 1.0 110.963 179.273 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 1.9 mt-10 -65.66 -37.28 86.09 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.492 1.12 . . . . 1.0 110.28 -175.087 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 35.8 t . . . . . 0 C--N 1.326 -0.449 0 O-C-N 124.414 1.071 . . . . 1.0 109.303 -178.523 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 3.4 mp0 . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 110.264 -0.272 . . . . 1.0 110.264 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 52.8 t80 -57.03 -45.23 83.28 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.492 1.12 . . . . 1.0 111.006 -178.031 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 76.7 mtm180 -73.32 -34.39 65.67 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.466 1.104 . . . . 1.0 110.266 -175.812 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 58.3 t60 -65.51 -54.49 27.4 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.561 1.163 . . . . 1.0 109.59 -179.53 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 83.2 m-20 -64.05 -36.47 84.09 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.485 1.115 . . . . 1.0 109.255 -175.959 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 41.0 t -61.86 -52.86 62.42 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.471 1.107 . . . . 1.0 109.996 178.282 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -59.7 -43.47 97.76 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.529 1.143 . . . . 1.0 111.053 -176.967 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 14.2 t80 -55.17 -51.28 66.99 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.494 0.761 . . . . 1.0 110.984 179.35 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 4.1 mm-40 -67.03 -39.58 87.03 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.491 1.119 . . . . 1.0 110.311 -175.486 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 4.3 t . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.462 1.101 . . . . 1.0 109.305 -176.038 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 33.4 tt0 . . . . . 0 N--CA 1.454 -0.253 0 N-CA-C 110.296 -0.261 . . . . 1.0 110.296 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 63.7 t80 -56.46 -45.09 81.06 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.524 1.14 . . . . 1.0 111.008 179.619 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 82.8 mtm180 -68.43 -34.46 76.02 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.483 1.114 . . . . 1.0 110.304 -176.286 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 25.2 m-70 -65.99 -46.04 79.47 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.47 1.106 . . . . 1.0 109.608 178.566 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 56.2 m-20 -63.69 -44.1 94.67 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.515 1.134 . . . . 1.0 109.296 -179.029 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 22.7 t -62.47 -37.35 85.61 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.499 1.124 . . . . 1.0 109.998 -179.518 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -64.91 -45.96 90.86 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.512 1.133 . . . . 1.0 110.969 179.683 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 36.6 t80 -65.46 -40.4 93.17 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.527 0.78 . . . . 1.0 111.021 -179.081 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 11.5 mm-40 -60.69 -48.14 83.11 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.493 1.121 . . . . 1.0 110.316 -179.513 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 26.5 t . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.502 1.127 . . . . 1.0 109.28 -175.117 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 27.8 mm-40 . . . . . 0 N--CA 1.453 -0.288 0 N-CA-C 110.265 -0.272 . . . . 1.0 110.265 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 52.1 t80 -59.5 -46.26 89.32 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.495 1.122 . . . . 1.0 111.015 175.791 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 82.5 mtt85 -69.33 -35.08 75.56 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.542 1.151 . . . . 1.0 110.287 -177.45 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 9.7 m-70 -63.39 -47.23 82.9 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.525 1.14 . . . . 1.0 109.574 177.632 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 38.8 t70 -66.17 -42.6 88.73 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.461 1.101 . . . . 1.0 109.314 -176.449 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 23.2 t -60.11 -41.95 93.7 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.449 1.093 . . . . 1.0 110.019 179.056 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -65.57 -44.91 91.99 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.478 1.111 . . . . 1.0 110.949 179.406 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 30.9 t80 -57.13 -47.21 81.69 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.517 0.775 . . . . 1.0 110.953 178.341 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 17.4 mm-40 -64.71 -40.8 95.97 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.54 1.15 . . . . 1.0 110.321 -175.813 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 9.2 t . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.518 1.136 . . . . 1.0 109.321 -179.106 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 33.2 tt0 . . . . . 0 N--CA 1.452 -0.342 0 N-CA-C 110.331 -0.248 . . . . 1.0 110.331 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 35.7 t80 -60.47 -45.45 93.67 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.523 1.14 . . . . 1.0 110.971 -176.453 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 47.3 mtt85 -66.86 -32.88 74.45 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.493 1.121 . . . . 1.0 110.349 -179.088 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 21.2 t-160 -67.5 -48.12 68.02 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.5 1.125 . . . . 1.0 109.617 -179.76 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 54.2 m-20 -63.05 -42.26 99.68 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.516 1.135 . . . . 1.0 109.311 -179.502 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 15.9 t -62.4 -42.47 99.45 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.487 1.117 . . . . 1.0 109.946 -179.998 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -64.32 -42.78 97.62 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.506 1.129 . . . . 1.0 110.986 -178.633 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 40.6 t80 -64.16 -42.48 96.73 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.452 0.737 . . . . 1.0 110.983 -179.739 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 31.9 mm-40 -65.46 -36.7 84.69 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.517 1.136 . . . . 1.0 110.292 -177.313 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 14.5 t . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.492 1.12 . . . . 1.0 109.276 179.819 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 3.3 mp0 . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 110.281 -0.266 . . . . 1.0 110.281 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 65.0 t80 -59.86 -47.12 87.04 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.527 1.142 . . . . 1.0 111.005 -176.272 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 85.4 mtm180 -67.06 -38.02 85.05 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.488 1.118 . . . . 1.0 110.318 -177.353 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 51.3 t60 -60.9 -54.39 45.6 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.498 1.124 . . . . 1.0 109.599 178.807 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 94.9 m-20 -63.5 -43.04 98.36 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.492 1.12 . . . . 1.0 109.28 -174.869 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 43.7 t -56.63 -50.42 72.07 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.478 1.111 . . . . 1.0 109.987 177.616 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -60.3 -46.91 93.42 Favored Glycine 0 CA--C 1.529 0.952 0 O-C-N 124.541 1.15 . . . . 1.0 111.024 -177.777 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 30.9 t80 -57.85 -47.77 81.74 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.488 0.758 . . . . 1.0 110.97 178.738 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 34.4 mt-10 -64.82 -37.73 88.6 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.507 1.129 . . . . 1.0 110.291 -175.896 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 16.3 t . . . . . 0 C--N 1.324 -0.507 0 O-C-N 124.51 1.131 . . . . 1.0 109.231 -179.959 . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 28.5 tt0 . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 110.315 -0.254 . . . . 1.0 110.315 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 68.5 t80 -56.79 -47.89 79.18 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.499 1.124 . . . . 1.0 110.977 177.049 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 82.4 mtm180 -66.74 -38.33 86.42 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.499 1.125 . . . . 1.0 110.301 -177.255 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 64.0 t60 -62.23 -52.06 65.27 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.504 1.127 . . . . 1.0 109.633 179.662 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 37.5 t70 -66.11 -44.16 85.08 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.458 1.099 . . . . 1.0 109.316 -174.508 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 32.7 t -57.88 -48.14 80.72 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.546 1.154 . . . . 1.0 109.998 179.136 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -59.89 -47.17 92.3 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.534 1.146 . . . . 1.0 111.006 -178.417 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 37.1 t80 -58.95 -45.36 90.66 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.448 0.734 . . . . 1.0 111.002 179.383 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 3.2 mm-40 -63.43 -43.56 97.12 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.511 1.132 . . . . 1.0 110.266 -176.921 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 31.6 t . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.476 1.11 . . . . 1.0 109.272 -175.34 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 34.9 tt0 . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 110.299 -0.26 . . . . 1.0 110.299 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 8.4 t80 -66.45 -45.98 77.94 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.448 1.093 . . . . 1.0 111.013 -177.567 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 36.4 mtt180 -61.34 -37.77 84.51 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.512 1.133 . . . . 1.0 110.289 178.439 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 56.1 t60 -66.79 -48.39 69.15 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.53 1.144 . . . . 1.0 109.619 -178.185 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 38.0 t70 -62.92 -44.3 96.46 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.489 1.118 . . . . 1.0 109.285 -177.595 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 22.5 t -62.98 -39.94 96.24 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.49 1.118 . . . . 1.0 110.024 -179.082 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -64.57 -43.28 96.75 Favored Glycine 0 CA--C 1.529 0.948 0 O-C-N 124.446 1.091 . . . . 1.0 111.036 -179.232 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 38.5 t80 -65.15 -41.53 94.66 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.484 0.755 . . . . 1.0 111.01 -179.821 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 38.5 mm-40 -64.94 -35.15 80.25 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.523 1.139 . . . . 1.0 110.296 -178.002 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 12.8 t . . . . . 0 C--N 1.326 -0.452 0 O-C-N 124.503 1.127 . . . . 1.0 109.248 178.749 . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 33.4 tt0 . . . . . 0 N--CA 1.454 -0.263 0 N-CA-C 110.314 -0.254 . . . . 1.0 110.314 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 25.6 t80 -60.87 -42.3 97.62 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.523 1.139 . . . . 1.0 111.041 -177.0 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 39.0 mtt85 -63.44 -36.86 85.13 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.495 1.122 . . . . 1.0 110.321 179.448 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 47.3 m-70 -69.28 -43.79 73.17 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.482 1.114 . . . . 1.0 109.61 -178.509 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 77.4 m-20 -61.31 -43.68 98.47 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.526 1.141 . . . . 1.0 109.307 179.827 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 20.6 t -64.16 -39.48 94.09 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.481 1.113 . . . . 1.0 110.009 -179.971 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -61.81 -46.51 94.01 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.537 1.148 . . . . 1.0 110.946 179.112 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 0.9 OUTLIER -62.14 -45.37 93.76 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.484 0.756 . . . . 1.0 110.987 179.292 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 24.4 mm-40 -61.62 -40.38 94.62 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.541 1.15 . . . . 1.0 110.274 -176.674 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 21.8 t . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.472 1.107 . . . . 1.0 109.283 -176.168 . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 3.3 mp0 . . . . . 0 N--CA 1.453 -0.308 0 N-CA-C 110.305 -0.257 . . . . 1.0 110.305 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 50.2 t80 -63.95 -45.58 88.51 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.474 1.109 . . . . 1.0 111.011 179.509 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 96.5 mtm-85 -66.12 -36.08 82.21 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.48 1.113 . . . . 1.0 110.299 -178.08 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 21.7 t-160 -67.25 -48.92 66.33 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.484 1.115 . . . . 1.0 109.612 -179.603 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 36.2 t70 -63.41 -43.24 98.07 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.502 1.126 . . . . 1.0 109.284 -177.599 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 33.2 t -57.81 -51.63 68.78 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.479 1.112 . . . . 1.0 109.979 178.042 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -58.78 -43.7 96.33 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.477 1.111 . . . . 1.0 111.015 -176.786 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 50.2 t80 -59.66 -46.89 87.68 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.492 0.76 . . . . 1.0 111.042 -179.775 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 30.7 mm-40 -73.74 -30.33 62.75 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.54 1.15 . . . . 1.0 110.299 -172.557 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 9.9 t . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.427 1.08 . . . . 1.0 109.343 177.337 . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 1.6 pm0 . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 110.306 -0.257 . . . . 1.0 110.306 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 41.6 t80 -68.82 -46.52 68.39 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.504 1.127 . . . . 1.0 111.027 179.136 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 72.2 mtt-85 -62.32 -36.62 82.74 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.459 1.1 . . . . 1.0 110.32 177.314 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 53.2 t60 -63.4 -53.58 50.15 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.505 1.128 . . . . 1.0 109.639 -179.925 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 75.0 m-20 -64.75 -40.56 95.5 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.472 1.107 . . . . 1.0 109.326 -175.06 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 23.0 t -62.45 -41.02 98.45 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.538 1.149 . . . . 1.0 109.991 179.721 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -64.66 -45.62 92.34 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.457 1.098 . . . . 1.0 110.987 -179.977 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 34.5 t80 -62.65 -44.64 95.76 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.468 0.746 . . . . 1.0 110.968 -179.103 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 51.5 mm-40 -61.9 -46.66 88.42 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.486 1.116 . . . . 1.0 110.288 -177.913 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 24.5 t . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.512 1.133 . . . . 1.0 109.298 -174.198 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 10.4 t70 . . . . . 0 N--CA 1.453 -0.31 0 CA-C-O 120.521 0.2 . . . . 1.0 110.97 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -61.03 -39.55 90.21 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.483 1.115 . . . . 1.0 109.289 -173.585 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 36.2 tt0 -57.96 -45.39 86.77 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.504 1.127 . . . . 1.0 110.258 -177.357 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 20.9 t80 -66.06 -42.7 89.12 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.473 1.108 . . . . 1.0 111.022 -177.616 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 78.7 mtt-85 -62.1 -40.75 96.92 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.447 1.092 . . . . 1.0 110.307 -179.747 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 43.2 m-70 -69.71 -43.91 71.44 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.49 1.119 . . . . 1.0 109.581 -177.799 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 22.4 t70 -62.0 -49.76 74.77 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.52 1.137 . . . . 1.0 109.329 -178.558 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 22.6 t -62.58 -36.57 83.1 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.514 1.134 . . . . 1.0 110.021 -178.316 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -61.53 -51.21 59.22 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.51 1.131 . . . . 1.0 111.021 178.347 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 31.7 t80 -62.17 -45.64 92.51 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.524 0.779 . . . . 1.0 111.027 -179.002 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 31.4 mm-40 -59.81 -51.14 71.02 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.531 1.144 . . . . 1.0 110.327 -176.903 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 50.3 t -74.04 -29.45 25.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.513 1.133 . . . . 1.0 109.329 -171.699 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 26.1 t-80 -60.2 -34.72 74.03 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.501 1.126 . . . . 1.0 109.611 177.45 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 15.5 m170 -82.53 -65.42 1.01 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.471 1.107 . . . . 1.0 109.611 -177.347 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 4.2 pt20 -92.54 129.6 38.43 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.515 1.134 . . . . 1.0 110.279 -171.413 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 20.4 pttm . . . . . 0 C--O 1.25 1.11 0 CA-C-O 117.029 -1.463 . . . . 1.0 109.334 -171.224 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 2.1 m-20 . . . . . 0 N--CA 1.453 -0.283 0 CA-C-O 120.499 0.19 . . . . 1.0 110.977 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -71.05 -59.87 2.54 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.482 1.114 . . . . 1.0 109.287 -176.583 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 28.8 mm-40 -62.81 -34.39 77.19 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.518 1.136 . . . . 1.0 110.321 -170.991 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 64.7 t80 -56.3 -44.49 79.92 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.505 1.128 . . . . 1.0 111.018 177.665 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 76.1 mtm180 -71.59 -34.3 69.77 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.441 1.088 . . . . 1.0 110.298 -177.24 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 8.8 m-70 -61.84 -51.03 69.91 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.483 1.115 . . . . 1.0 109.592 177.096 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 47.5 m-20 -61.37 -48.79 79.66 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.552 1.157 . . . . 1.0 109.323 -178.661 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 34.7 t -58.89 -40.78 85.44 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.554 1.159 . . . . 1.0 109.989 -177.343 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -60.88 -46.35 94.71 Favored Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.424 1.077 . . . . 1.0 110.952 -179.509 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 5.3 t80 -64.4 -44.25 91.88 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.514 0.773 . . . . 1.0 111.005 179.833 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 42.6 mt-10 -58.67 -41.82 87.02 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.519 1.137 . . . . 1.0 110.295 -177.669 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 31.9 t -73.24 -45.6 52.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.468 1.105 . . . . 1.0 109.358 -177.038 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 23.6 t-160 -62.48 -42.9 99.81 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.48 1.113 . . . . 1.0 109.558 -174.668 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 24.3 m170 -111.33 40.53 2.06 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.465 1.103 . . . . 1.0 109.615 -174.681 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 9.9 pt20 -62.87 148.39 47.36 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.521 1.138 . . . . 1.0 110.301 176.404 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 55.1 mtpt . . . . . 0 C--O 1.251 1.135 0 CA-C-O 117.002 -1.475 . . . . 1.0 109.319 178.783 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 5.5 m-20 . . . . . 0 N--CA 1.453 -0.299 0 CA-C-O 120.502 0.191 . . . . 1.0 110.998 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -72.23 -37.7 69.11 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.512 1.133 . . . . 1.0 109.288 -177.984 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 3.3 mp0 -57.57 -48.02 80.48 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.558 1.161 . . . . 1.0 110.323 -179.591 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 52.9 t80 -58.59 -43.93 89.68 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.486 1.116 . . . . 1.0 111.002 -179.515 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 82.2 mtp180 -65.63 -37.37 86.38 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.535 1.147 . . . . 1.0 110.299 -177.658 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 55.7 m-70 -67.25 -45.68 76.0 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.487 1.117 . . . . 1.0 109.583 179.391 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 66.3 m-20 -61.53 -49.27 77.37 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.49 1.119 . . . . 1.0 109.293 -178.725 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 27.6 t -62.08 -34.99 77.33 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.466 1.103 . . . . 1.0 109.991 -178.424 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -62.61 -46.88 92.82 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.421 1.076 . . . . 1.0 111.017 178.863 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 2.8 t80 -63.93 -43.46 95.8 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.496 0.762 . . . . 1.0 110.964 178.338 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 32.3 mt-10 -58.14 -40.38 81.18 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.486 1.116 . . . . 1.0 110.295 -178.506 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 24.8 t -75.66 -42.47 41.24 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.464 1.103 . . . . 1.0 109.267 -176.806 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 23.0 t-160 -63.2 -43.68 97.47 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.528 1.143 . . . . 1.0 109.613 -175.608 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 35.7 m170 -109.9 39.56 2.11 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.509 1.13 . . . . 1.0 109.569 -174.725 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 10.0 pt20 -64.91 169.69 5.0 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.455 1.097 . . . . 1.0 110.336 -178.258 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--O 1.249 1.075 0 CA-C-O 117.009 -1.472 . . . . 1.0 109.33 177.526 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 11.7 t70 . . . . . 0 N--CA 1.453 -0.3 0 CA-C-O 120.526 0.203 . . . . 1.0 110.998 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -64.39 -32.78 74.53 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.48 1.113 . . . . 1.0 109.308 -168.487 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 29.1 mm-40 -61.51 -32.7 72.74 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.48 1.113 . . . . 1.0 110.27 -170.533 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 58.9 t80 -64.87 -42.28 94.96 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.499 1.124 . . . . 1.0 111.034 178.479 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 96.2 mtm-85 -75.65 -30.01 59.31 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.495 1.122 . . . . 1.0 110.288 -176.989 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 12.9 m-70 -61.23 -51.41 69.07 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.472 1.108 . . . . 1.0 109.583 173.249 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 36.3 t70 -65.37 -37.67 87.74 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.528 1.143 . . . . 1.0 109.307 -176.645 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 70.0 m -59.44 -46.02 89.93 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.516 1.135 . . . . 1.0 110.022 177.515 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -60.98 -44.72 97.84 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.483 1.114 . . . . 1.0 111.024 -179.999 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 3.8 t80 -63.11 -46.93 85.0 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.506 0.768 . . . . 1.0 111.007 -178.984 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 19.0 mm-40 -56.96 -39.24 74.2 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.523 1.14 . . . . 1.0 110.302 -177.848 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 37.6 t -73.27 -45.57 52.64 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.522 1.139 . . . . 1.0 109.331 -178.813 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 23.3 t-160 -61.24 -40.47 94.17 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.452 1.095 . . . . 1.0 109.607 -173.578 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 20.5 m170 -113.81 37.97 3.11 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.457 1.098 . . . . 1.0 109.641 -175.475 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -59.79 143.27 51.52 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.497 1.123 . . . . 1.0 110.288 178.172 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.249 1.077 0 CA-C-O 116.978 -1.487 . . . . 1.0 109.324 -179.651 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 7.7 t0 . . . . . 0 N--CA 1.453 -0.301 0 CA-C-O 120.498 0.19 . . . . 1.0 111.046 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -70.65 -64.7 0.85 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.493 1.121 . . . . 1.0 109.336 -173.567 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 2.4 pm0 -66.73 -24.64 66.25 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.481 1.113 . . . . 1.0 110.318 -174.444 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 65.2 t80 -61.53 -45.45 94.13 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.514 1.134 . . . . 1.0 110.993 176.031 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 82.7 mtm180 -70.91 -36.84 72.87 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.5 1.125 . . . . 1.0 110.297 -178.905 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 19.5 m-70 -62.66 -48.28 80.0 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.499 1.125 . . . . 1.0 109.599 179.385 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 38.3 t70 -64.77 -41.81 95.58 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.463 1.102 . . . . 1.0 109.273 -177.903 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 66.3 m -57.62 -45.48 85.33 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.506 1.129 . . . . 1.0 109.983 178.544 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -60.84 -46.92 93.56 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.464 1.102 . . . . 1.0 111.008 -179.46 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 0.0 OUTLIER -60.62 -47.95 83.97 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.544 0.791 . . . . 1.0 110.98 -178.955 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 31.2 mm-40 -58.73 -49.95 75.72 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.502 1.126 . . . . 1.0 110.25 -177.96 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 31.1 t -63.25 -38.58 82.5 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.513 1.133 . . . . 1.0 109.273 -175.905 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 9.1 t-160 -63.18 -42.17 99.33 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.491 1.119 . . . . 1.0 109.586 -178.107 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 10.2 m170 -78.52 -30.38 47.03 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.502 1.126 . . . . 1.0 109.611 -173.212 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 66.3 mt-30 -91.1 45.11 1.22 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.49 1.119 . . . . 1.0 110.276 178.616 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 64.6 tttm . . . . . 0 C--O 1.249 1.06 0 CA-C-O 116.98 -1.486 . . . . 1.0 109.265 -179.864 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 24.5 t70 . . . . . 0 N--CA 1.454 -0.274 0 CA-C-O 120.461 0.172 . . . . 1.0 111.036 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -76.9 -45.89 26.38 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.523 1.139 . . . . 1.0 109.284 -179.105 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 47.6 mt-10 -68.16 -32.97 73.61 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.539 1.149 . . . . 1.0 110.299 -175.828 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 56.7 t80 -57.89 -48.0 81.12 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.476 1.11 . . . . 1.0 111.013 174.873 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 76.4 mtt85 -65.73 -36.11 82.64 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.467 1.104 . . . . 1.0 110.307 -178.468 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 55.6 t60 -64.7 -54.28 34.11 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.473 1.108 . . . . 1.0 109.605 -179.069 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 89.6 m-20 -65.22 -36.83 85.37 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.443 1.09 . . . . 1.0 109.3 -174.677 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 44.4 t -60.09 -53.95 51.67 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.552 1.158 . . . . 1.0 109.997 177.018 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -59.84 -40.92 97.38 Favored Glycine 0 CA--C 1.53 1.011 0 O-C-N 124.51 1.131 . . . . 1.0 111.006 -177.58 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 62.6 t80 -57.92 -51.67 68.67 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.482 0.754 . . . . 1.0 111.018 179.49 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 11' ' ' GLU . . . . . 0.409 ' CD ' ' HZ3' ' A' ' 16' ' ' LYS . 34.9 mm-40 -72.32 -26.37 61.92 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.559 1.162 . . . . 1.0 110.3 -172.706 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 7.1 t -70.49 -32.36 49.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.543 1.152 . . . . 1.0 109.303 177.378 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 7.9 t60 -66.46 -35.3 79.94 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.478 1.111 . . . . 1.0 109.579 -176.424 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 5.2 p80 -130.72 77.33 1.78 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.506 1.129 . . . . 1.0 109.635 174.444 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 32.2 mt-30 -59.48 145.87 42.38 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.487 1.117 . . . . 1.0 110.279 178.428 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . 0.409 ' HZ3' ' CD ' ' A' ' 11' ' ' GLU . 9.8 ptpp? . . . . . 0 C--O 1.25 1.082 0 CA-C-O 116.986 -1.483 . . . . 1.0 109.322 -171.734 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 19.9 p-10 . . . . . 0 N--CA 1.453 -0.313 0 CA-C-O 120.49 0.186 . . . . 1.0 111.015 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -59.44 -33.27 71.06 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.539 1.149 . . . . 1.0 109.313 -179.603 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 3.0 mp0 -55.35 -48.31 74.43 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.436 1.085 . . . . 1.0 110.275 -178.312 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 39.4 t80 -61.16 -46.25 91.31 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.5 1.125 . . . . 1.0 110.984 -176.692 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 56.9 mtt85 -64.37 -36.43 84.11 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.511 1.132 . . . . 1.0 110.29 -177.639 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 56.7 t60 -67.31 -53.28 31.17 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.496 1.122 . . . . 1.0 109.59 -178.958 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 93.3 m-20 -64.62 -40.2 95.07 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.502 1.126 . . . . 1.0 109.31 -174.461 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 35.0 t -61.12 -48.44 81.64 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.483 1.115 . . . . 1.0 109.975 178.179 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -59.13 -46.23 94.09 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.509 1.13 . . . . 1.0 111.054 -179.059 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 57.3 t80 -58.16 -47.22 84.04 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.521 0.777 . . . . 1.0 111.002 178.848 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 5.6 mt-10 -58.78 -46.99 86.26 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.543 1.152 . . . . 1.0 110.285 -178.387 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 25.3 t -63.3 -34.22 65.76 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.488 1.118 . . . . 1.0 109.281 -176.307 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 6.6 t60 -66.47 -19.82 65.89 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.551 1.157 . . . . 1.0 109.581 -177.007 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 30.6 m170 -121.34 29.77 7.1 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.506 1.129 . . . . 1.0 109.59 -175.677 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 57.4 mt-30 -136.44 163.59 30.13 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.479 1.112 . . . . 1.0 110.276 -179.328 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 57.5 mtmt . . . . . 0 C--O 1.25 1.125 0 CA-C-O 116.952 -1.499 . . . . 1.0 109.293 -179.764 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 17.1 p-10 . . . . . 0 N--CA 1.453 -0.279 0 CA-C-O 120.504 0.193 . . . . 1.0 110.979 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -57.06 -40.8 77.55 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.492 1.12 . . . . 1.0 109.29 -169.895 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 39.4 tt0 -56.39 -53.23 59.76 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.488 1.117 . . . . 1.0 110.33 -179.544 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 38.8 t80 -63.24 -44.28 95.65 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.531 1.144 . . . . 1.0 111.054 -176.105 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 39.2 mtm105 -63.7 -33.93 76.73 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.496 1.122 . . . . 1.0 110.299 -178.298 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 23.2 t-160 -69.6 -47.15 64.48 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.503 1.127 . . . . 1.0 109.609 179.304 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 20.1 m-20 -62.22 -43.96 97.66 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.511 1.132 . . . . 1.0 109.286 -178.79 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 20.8 t -62.4 -39.13 92.24 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.445 1.091 . . . . 1.0 109.991 -178.982 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -62.03 -45.4 96.18 Favored Glycine 0 CA--C 1.531 1.048 0 O-C-N 124.509 1.13 . . . . 1.0 110.991 179.367 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 38.4 t80 -65.77 -44.3 86.25 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.549 0.793 . . . . 1.0 111.006 -179.2 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 30.7 mm-40 -59.91 -36.27 76.64 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.514 1.134 . . . . 1.0 110.247 -177.011 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 24.7 t -76.16 -50.1 23.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.507 1.129 . . . . 1.0 109.307 -177.523 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 23.6 t-160 -64.25 -46.0 85.64 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.515 1.134 . . . . 1.0 109.553 -173.195 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 33.1 m170 -104.97 59.17 0.69 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.548 1.155 . . . . 1.0 109.602 -178.076 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -52.48 126.94 20.99 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.461 1.1 . . . . 1.0 110.348 -174.388 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--O 1.249 1.078 0 CA-C-O 117.028 -1.463 . . . . 1.0 109.255 -172.652 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 N--CA 1.453 -0.304 0 CA-C-O 120.513 0.197 . . . . 1.0 111.005 . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -72.93 -39.49 66.22 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.47 1.106 . . . . 1.0 109.294 169.869 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 32.8 tt0 -62.16 -43.29 99.15 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.546 1.154 . . . . 1.0 110.272 -177.772 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 51.7 t80 -57.32 -46.05 83.61 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.466 1.104 . . . . 1.0 111.038 178.494 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 85.2 mtm180 -65.65 -34.98 79.48 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.521 1.138 . . . . 1.0 110.307 -178.089 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 23.0 t-160 -65.75 -48.53 71.55 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.515 1.134 . . . . 1.0 109.653 179.913 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 18.1 m-20 -62.03 -47.24 85.65 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.47 1.106 . . . . 1.0 109.299 -179.788 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 26.6 t -57.45 -43.45 83.95 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.53 1.144 . . . . 1.0 110.0 -178.152 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -60.21 -46.0 95.03 Favored Glycine 0 CA--C 1.531 1.032 0 O-C-N 124.542 1.151 . . . . 1.0 111.017 -179.544 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 3.2 t80 -63.34 -45.63 90.33 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.546 0.792 . . . . 1.0 111.011 179.095 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 31.5 mt-10 -56.03 -50.33 71.22 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.53 1.144 . . . . 1.0 110.308 -179.701 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 41.5 t -65.52 -41.25 90.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.486 1.116 . . . . 1.0 109.296 -176.181 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 10.5 t-160 -59.85 -40.55 88.92 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.51 1.131 . . . . 1.0 109.562 -178.324 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 14.9 m-70 -90.27 15.03 11.17 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.474 1.109 . . . . 1.0 109.594 -175.401 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 36.3 mm-40 -133.9 34.51 3.37 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.536 1.147 . . . . 1.0 110.29 173.915 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 63.2 tttp . . . . . 0 C--O 1.25 1.103 0 CA-C-O 117.009 -1.472 . . . . 1.0 109.335 -175.091 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 N--CA 1.452 -0.338 0 CA-C-O 120.495 0.188 . . . . 1.0 111.003 . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -73.0 -41.66 64.07 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.487 1.117 . . . . 1.0 109.312 167.921 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 20.5 mm-40 -58.04 -47.11 84.1 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.479 1.112 . . . . 1.0 110.29 -177.276 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 57.5 t80 -56.01 -43.85 78.13 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.465 1.103 . . . . 1.0 111.028 -178.283 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 82.7 mtm180 -69.14 -35.69 76.65 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.517 1.136 . . . . 1.0 110.331 -176.078 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 21.4 t-160 -66.44 -47.33 73.5 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.457 1.098 . . . . 1.0 109.544 -179.74 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 69.2 m-20 -63.96 -40.88 97.42 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.538 1.148 . . . . 1.0 109.303 -179.498 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 70.9 m -60.61 -47.68 85.16 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.543 1.152 . . . . 1.0 109.985 179.699 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -60.56 -43.25 99.1 Favored Glycine 0 CA--C 1.53 1.012 0 O-C-N 124.558 1.161 . . . . 1.0 111.015 -178.992 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 50.7 t80 -58.94 -44.59 91.43 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.528 0.781 . . . . 1.0 110.963 179.273 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 1.9 mt-10 -65.66 -37.28 86.09 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.492 1.12 . . . . 1.0 110.28 -175.087 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 35.8 t -73.05 -34.96 47.01 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.414 1.071 . . . . 1.0 109.303 -178.523 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 80.7 t60 -61.05 -34.7 75.3 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.529 1.143 . . . . 1.0 109.587 -179.815 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 37.7 m170 -75.58 -51.15 13.53 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.466 1.104 . . . . 1.0 109.632 173.872 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 36.7 mt-30 -94.73 61.07 2.58 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.47 1.106 . . . . 1.0 110.297 -168.448 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 51.8 mttp . . . . . 0 C--O 1.251 1.134 0 CA-C-O 116.972 -1.489 . . . . 1.0 109.284 169.784 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 46.7 m-20 . . . . . 0 N--CA 1.453 -0.29 0 CA-C-O 120.45 0.167 . . . . 1.0 111.0 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -96.02 -25.41 15.93 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.542 1.151 . . . . 1.0 109.291 -175.973 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 3.4 mp0 -65.4 -46.93 78.07 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.485 1.115 . . . . 1.0 110.264 -162.005 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 52.8 t80 -57.03 -45.23 83.28 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.492 1.12 . . . . 1.0 111.006 -178.031 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 76.7 mtm180 -73.32 -34.39 65.67 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.466 1.104 . . . . 1.0 110.266 -175.812 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 58.3 t60 -65.51 -54.49 27.4 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.561 1.163 . . . . 1.0 109.59 -179.53 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 83.2 m-20 -64.05 -36.47 84.09 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.485 1.115 . . . . 1.0 109.255 -175.959 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 41.0 t -61.86 -52.86 62.42 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.471 1.107 . . . . 1.0 109.996 178.282 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -59.7 -43.47 97.76 Favored Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.529 1.143 . . . . 1.0 111.053 -176.967 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . 0.565 ' CE1' ' CE1' ' A' ' 14' ' ' HIS . 14.2 t80 -55.17 -51.28 66.99 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.494 0.761 . . . . 1.0 110.984 179.35 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 4.1 mm-40 -67.03 -39.58 87.03 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.491 1.119 . . . . 1.0 110.311 -175.486 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 4.3 t -60.35 -40.34 83.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.462 1.101 . . . . 1.0 109.305 -176.038 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 42.9 m-70 -74.5 -42.77 58.38 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.538 1.149 . . . . 1.0 109.624 -178.261 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . 0.565 ' CE1' ' CE1' ' A' ' 10' ' ' TYR . 9.1 m170 -71.04 -30.48 66.68 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.485 1.116 . . . . 1.0 109.623 -169.419 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 15' ' ' GLN . . . . . 0.47 ' C ' ' HE3' ' A' ' 16' ' ' LYS . 33.2 mm-40 -84.46 45.36 1.12 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.487 1.117 . . . . 1.0 110.296 -171.502 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . 0.47 ' HE3' ' C ' ' A' ' 15' ' ' GLN . 5.1 mtmt . . . . . 0 C--O 1.25 1.1 0 CA-C-O 117.019 -1.467 . . . . 1.0 109.27 171.415 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 N--CA 1.452 -0.325 0 CA-C-O 120.484 0.183 . . . . 1.0 110.999 . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -69.22 -45.13 70.61 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.558 1.161 . . . . 1.0 109.32 172.365 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 33.4 tt0 -58.09 -44.83 87.81 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.542 1.151 . . . . 1.0 110.296 -177.797 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 63.7 t80 -56.46 -45.09 81.06 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.524 1.14 . . . . 1.0 111.008 179.619 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 82.8 mtm180 -68.43 -34.46 76.02 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.483 1.114 . . . . 1.0 110.304 -176.286 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 25.2 m-70 -65.99 -46.04 79.47 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.47 1.106 . . . . 1.0 109.608 178.566 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 56.2 m-20 -63.69 -44.1 94.67 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.515 1.134 . . . . 1.0 109.296 -179.029 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 22.7 t -62.47 -37.35 85.61 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.499 1.124 . . . . 1.0 109.998 -179.518 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -64.91 -45.96 90.86 Favored Glycine 0 CA--C 1.53 0.992 0 O-C-N 124.512 1.133 . . . . 1.0 110.969 179.683 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 36.6 t80 -65.46 -40.4 93.17 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.527 0.78 . . . . 1.0 111.021 -179.081 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 11.5 mm-40 -60.69 -48.14 83.11 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.493 1.121 . . . . 1.0 110.316 -179.513 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 26.5 t -68.06 -31.41 51.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.502 1.127 . . . . 1.0 109.28 -175.117 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 17.3 t-160 -75.92 -59.63 2.67 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.469 1.105 . . . . 1.0 109.638 -177.426 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 30.4 m-70 -81.53 -55.14 4.86 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.545 1.153 . . . . 1.0 109.588 -169.105 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 3.3 mp0 -87.59 46.35 1.37 Allowed 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.479 1.112 . . . . 1.0 110.299 -174.225 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 20.3 ttmm . . . . . 0 C--O 1.249 1.076 0 CA-C-O 117.021 -1.466 . . . . 1.0 109.265 -177.049 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 N--CA 1.453 -0.315 0 CA-C-O 120.51 0.195 . . . . 1.0 111.004 . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -74.22 -40.53 62.38 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.522 1.139 . . . . 1.0 109.282 166.546 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 27.8 mm-40 -63.89 -30.93 71.97 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.457 1.098 . . . . 1.0 110.265 -175.536 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 52.1 t80 -59.5 -46.26 89.32 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.495 1.122 . . . . 1.0 111.015 175.791 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 82.5 mtt85 -69.33 -35.08 75.56 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.542 1.151 . . . . 1.0 110.287 -177.45 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 9.7 m-70 -63.39 -47.23 82.9 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.525 1.14 . . . . 1.0 109.574 177.632 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 38.8 t70 -66.17 -42.6 88.73 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.461 1.101 . . . . 1.0 109.314 -176.449 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 23.2 t -60.11 -41.95 93.7 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.449 1.093 . . . . 1.0 110.019 179.056 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -65.57 -44.91 91.99 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.478 1.111 . . . . 1.0 110.949 179.406 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 30.9 t80 -57.13 -47.21 81.69 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.517 0.775 . . . . 1.0 110.953 178.341 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 17.4 mm-40 -64.71 -40.8 95.97 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.54 1.15 . . . . 1.0 110.321 -175.813 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 9.2 t -62.13 -34.92 66.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.518 1.136 . . . . 1.0 109.321 -179.106 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 9.2 t60 -68.12 -17.51 64.38 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.463 1.102 . . . . 1.0 109.613 -178.454 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 40.3 m170 -119.78 30.76 6.88 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.475 1.109 . . . . 1.0 109.645 -178.041 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 51.3 mt-30 -134.23 161.89 33.67 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.49 1.119 . . . . 1.0 110.303 177.193 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 63.4 pttt . . . . . 0 C--O 1.25 1.099 0 CA-C-O 116.985 -1.483 . . . . 1.0 109.302 -179.241 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 18.7 t70 . . . . . 0 N--CA 1.453 -0.321 0 CA-C-O 120.487 0.184 . . . . 1.0 111.06 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -65.22 -41.08 94.8 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.484 1.115 . . . . 1.0 109.285 -176.057 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 33.2 tt0 -58.11 -45.09 87.87 Favored 'General case' 0 C--N 1.326 -0.428 0 O-C-N 124.499 1.124 . . . . 1.0 110.331 -176.95 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 35.7 t80 -60.47 -45.45 93.67 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.523 1.14 . . . . 1.0 110.971 -176.453 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 47.3 mtt85 -66.86 -32.88 74.45 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.493 1.121 . . . . 1.0 110.349 -179.088 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 21.2 t-160 -67.5 -48.12 68.02 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.5 1.125 . . . . 1.0 109.617 -179.76 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 54.2 m-20 -63.05 -42.26 99.68 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.516 1.135 . . . . 1.0 109.311 -179.502 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 15.9 t -62.4 -42.47 99.45 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.487 1.117 . . . . 1.0 109.946 -179.998 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -64.32 -42.78 97.62 Favored Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.506 1.129 . . . . 1.0 110.986 -178.633 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 40.6 t80 -64.16 -42.48 96.73 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.452 0.737 . . . . 1.0 110.983 -179.739 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 31.9 mm-40 -65.46 -36.7 84.69 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.517 1.136 . . . . 1.0 110.292 -177.313 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 14.5 t -68.89 -43.46 82.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.492 1.12 . . . . 1.0 109.276 179.819 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 23.7 t-160 -65.28 -55.23 19.52 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.542 1.151 . . . . 1.0 109.604 -178.939 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 47.0 m170 -95.48 53.09 1.44 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.477 1.111 . . . . 1.0 109.63 179.747 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 6.5 pt20 -64.56 150.84 46.05 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.473 1.108 . . . . 1.0 110.285 179.859 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 1.7 mppt? . . . . . 0 C--O 1.25 1.083 0 CA-C-O 117.021 -1.466 . . . . 1.0 109.297 -176.909 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 12.0 m-20 . . . . . 0 N--CA 1.452 -0.349 0 CA-C-O 120.459 0.171 . . . . 1.0 111.009 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -69.8 -33.39 72.29 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.532 1.145 . . . . 1.0 109.278 -175.774 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 3.3 mp0 -56.65 -48.32 77.83 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.484 1.115 . . . . 1.0 110.281 -177.683 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 65.0 t80 -59.86 -47.12 87.04 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.527 1.142 . . . . 1.0 111.005 -176.272 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 85.4 mtm180 -67.06 -38.02 85.05 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.488 1.118 . . . . 1.0 110.318 -177.353 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 51.3 t60 -60.9 -54.39 45.6 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.498 1.124 . . . . 1.0 109.599 178.807 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 94.9 m-20 -63.5 -43.04 98.36 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.492 1.12 . . . . 1.0 109.28 -174.869 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 43.7 t -56.63 -50.42 72.07 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.478 1.111 . . . . 1.0 109.987 177.616 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -60.3 -46.91 93.42 Favored Glycine 0 CA--C 1.529 0.952 0 O-C-N 124.541 1.15 . . . . 1.0 111.024 -177.777 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 30.9 t80 -57.85 -47.77 81.74 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.488 0.758 . . . . 1.0 110.97 178.738 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 34.4 mt-10 -64.82 -37.73 88.6 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.507 1.129 . . . . 1.0 110.291 -175.896 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 16.3 t -65.93 -33.23 62.15 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.51 1.131 . . . . 1.0 109.231 -179.959 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 8.4 t60 -66.37 -17.98 65.09 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.479 1.112 . . . . 1.0 109.578 -179.075 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 35.6 m170 -117.94 23.21 11.8 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.468 1.105 . . . . 1.0 109.614 -179.222 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 45.8 tt0 -68.89 145.73 53.42 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.54 1.15 . . . . 1.0 110.315 177.739 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 58.0 mtpt . . . . . 0 C--O 1.249 1.06 0 CA-C-O 117.008 -1.472 . . . . 1.0 109.244 175.501 . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 22.0 t70 . . . . . 0 N--CA 1.453 -0.313 0 CA-C-O 120.515 0.198 . . . . 1.0 111.0 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -78.64 -47.55 16.84 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.51 1.132 . . . . 1.0 109.327 -177.315 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 28.5 tt0 -66.49 -38.71 87.86 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.477 1.111 . . . . 1.0 110.315 -174.295 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 68.5 t80 -56.79 -47.89 79.18 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.499 1.124 . . . . 1.0 110.977 177.049 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 82.4 mtm180 -66.74 -38.33 86.42 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.499 1.125 . . . . 1.0 110.301 -177.255 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 64.0 t60 -62.23 -52.06 65.27 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.504 1.127 . . . . 1.0 109.633 179.662 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 37.5 t70 -66.11 -44.16 85.08 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.458 1.099 . . . . 1.0 109.316 -174.508 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 32.7 t -57.88 -48.14 80.72 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.546 1.154 . . . . 1.0 109.998 179.136 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -59.89 -47.17 92.3 Favored Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.534 1.146 . . . . 1.0 111.006 -178.417 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 37.1 t80 -58.95 -45.36 90.66 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.448 0.734 . . . . 1.0 111.002 179.383 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 3.2 mm-40 -63.43 -43.56 97.12 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.511 1.132 . . . . 1.0 110.266 -176.921 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 31.6 t -70.55 -26.46 28.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.476 1.11 . . . . 1.0 109.272 -175.34 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 34.0 t-80 -59.0 -37.89 77.92 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.449 1.093 . . . . 1.0 109.593 179.595 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 27.6 m170 -101.04 -58.06 1.97 Allowed 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.468 1.105 . . . . 1.0 109.581 -172.801 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 36.5 mt-30 -83.93 134.09 34.68 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.47 1.106 . . . . 1.0 110.304 -172.662 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 50.3 mttm . . . . . 0 C--O 1.25 1.094 0 CA-C-O 116.984 -1.484 . . . . 1.0 109.352 -175.532 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 52.3 t0 . . . . . 0 N--CA 1.453 -0.279 0 CA-C-O 120.488 0.185 . . . . 1.0 110.991 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -58.35 -40.75 83.06 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.505 1.128 . . . . 1.0 109.268 -174.921 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 34.9 tt0 -62.74 -43.17 99.51 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.501 1.126 . . . . 1.0 110.299 -177.696 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 8.4 t80 -66.45 -45.98 77.94 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.448 1.093 . . . . 1.0 111.013 -177.567 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 36.4 mtt180 -61.34 -37.77 84.51 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.512 1.133 . . . . 1.0 110.289 178.439 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 56.1 t60 -66.79 -48.39 69.15 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.53 1.144 . . . . 1.0 109.619 -178.185 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 38.0 t70 -62.92 -44.3 96.46 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.489 1.118 . . . . 1.0 109.285 -177.595 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 22.5 t -62.98 -39.94 96.24 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.49 1.118 . . . . 1.0 110.024 -179.082 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -64.57 -43.28 96.75 Favored Glycine 0 CA--C 1.529 0.948 0 O-C-N 124.446 1.091 . . . . 1.0 111.036 -179.232 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 38.5 t80 -65.15 -41.53 94.66 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.484 0.755 . . . . 1.0 111.01 -179.821 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 38.5 mm-40 -64.94 -35.15 80.25 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.523 1.139 . . . . 1.0 110.296 -178.002 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 12.8 t -71.48 -42.97 72.78 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.503 1.127 . . . . 1.0 109.248 178.749 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 23.6 t-160 -62.05 -46.4 89.31 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.547 1.155 . . . . 1.0 109.623 -178.673 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 46.6 m170 -110.68 60.45 0.61 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.522 1.139 . . . . 1.0 109.566 -179.922 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 24.9 tt0 -76.22 145.68 39.6 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.51 1.131 . . . . 1.0 110.301 -178.226 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--O 1.25 1.103 0 CA-C-O 117.003 -1.475 . . . . 1.0 109.292 176.877 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 20.4 p-10 . . . . . 0 N--CA 1.453 -0.304 0 CA-C-O 120.454 0.169 . . . . 1.0 111.024 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -56.37 -46.2 80.17 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.567 1.167 . . . . 1.0 109.31 177.979 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 33.4 tt0 -57.16 -48.04 79.7 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.496 1.122 . . . . 1.0 110.314 -179.379 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 25.6 t80 -60.87 -42.3 97.62 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.523 1.139 . . . . 1.0 111.041 -177.0 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 39.0 mtt85 -63.44 -36.86 85.13 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.495 1.122 . . . . 1.0 110.321 179.448 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 47.3 m-70 -69.28 -43.79 73.17 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.482 1.114 . . . . 1.0 109.61 -178.509 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 77.4 m-20 -61.31 -43.68 98.47 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.526 1.141 . . . . 1.0 109.307 179.827 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 20.6 t -64.16 -39.48 94.09 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.481 1.113 . . . . 1.0 110.009 -179.971 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -61.81 -46.51 94.01 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.537 1.148 . . . . 1.0 110.946 179.112 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 0.9 OUTLIER -62.14 -45.37 93.76 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.484 0.756 . . . . 1.0 110.987 179.292 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 24.4 mm-40 -61.62 -40.38 94.62 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.541 1.15 . . . . 1.0 110.274 -176.674 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 21.8 t -74.13 -39.97 50.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.472 1.107 . . . . 1.0 109.283 -176.168 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 23.7 t-160 -62.05 -47.9 82.65 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.5 1.125 . . . . 1.0 109.621 178.398 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 32.4 m170 -101.43 53.24 0.83 Allowed 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.546 1.154 . . . . 1.0 109.602 179.855 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 7.1 pt20 -68.53 165.1 19.78 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.484 1.115 . . . . 1.0 110.296 -179.268 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 4.1 mptt . . . . . 0 C--O 1.249 1.078 0 CA-C-O 117.03 -1.462 . . . . 1.0 109.259 -170.679 . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 17.7 p-10 . . . . . 0 N--CA 1.453 -0.304 0 CA-C-O 120.485 0.183 . . . . 1.0 111.024 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -61.06 -31.05 70.71 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.5 1.125 . . . . 1.0 109.308 -177.012 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . . . . . . . . . 3.3 mp0 -62.39 -41.65 98.81 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.5 1.125 . . . . 1.0 110.305 -175.015 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 50.2 t80 -63.95 -45.58 88.51 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.474 1.109 . . . . 1.0 111.011 179.509 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 96.5 mtm-85 -66.12 -36.08 82.21 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.48 1.113 . . . . 1.0 110.299 -178.08 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 21.7 t-160 -67.25 -48.92 66.33 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.484 1.115 . . . . 1.0 109.612 -179.603 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 36.2 t70 -63.41 -43.24 98.07 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.502 1.126 . . . . 1.0 109.284 -177.599 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 33.2 t -57.81 -51.63 68.78 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.479 1.112 . . . . 1.0 109.979 178.042 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -58.78 -43.7 96.33 Favored Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.477 1.111 . . . . 1.0 111.015 -176.786 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 50.2 t80 -59.66 -46.89 87.68 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.492 0.76 . . . . 1.0 111.042 -179.775 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 30.7 mm-40 -73.74 -30.33 62.75 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.54 1.15 . . . . 1.0 110.299 -172.557 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 9.9 t -68.6 -41.37 82.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.427 1.08 . . . . 1.0 109.343 177.337 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 22.9 t-160 -66.04 -49.23 68.4 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.512 1.132 . . . . 1.0 109.63 178.012 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 24.6 m170 -95.78 46.56 1.09 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.478 1.111 . . . . 1.0 109.583 -177.74 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 6.9 pt20 -62.18 138.33 58.39 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.55 1.156 . . . . 1.0 110.262 -178.881 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 17.8 pttm . . . . . 0 C--O 1.25 1.119 0 CA-C-O 116.948 -1.501 . . . . 1.0 109.333 -168.211 . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 1' ' ' ASP . . . . . . . . . . . . . 10.3 t70 . . . . . 0 N--CA 1.453 -0.294 0 CA-C-O 120.454 0.169 . . . . 1.0 110.989 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 2' ' ' ALA . . . . . . . . . . . . . . . -65.8 -43.04 89.91 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.522 1.139 . . . . 1.0 109.327 -169.182 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 3' ' ' GLU . . . . . 0.511 ' H ' ' CD ' ' A' ' 3' ' ' GLU . 1.6 pm0 -69.18 -32.3 71.51 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.489 1.118 . . . . 1.0 110.306 -173.983 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . . . . . . . . . 41.6 t80 -68.82 -46.52 68.39 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.504 1.127 . . . . 1.0 111.027 179.136 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 5' ' ' ARG . . . . . . . . . . . . . 72.2 mtt-85 -62.32 -36.62 82.74 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.459 1.1 . . . . 1.0 110.32 177.314 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 6' ' ' HIS . . . . . . . . . . . . . 53.2 t60 -63.4 -53.58 50.15 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.505 1.128 . . . . 1.0 109.639 -179.925 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 7' ' ' ASP . . . . . . . . . . . . . 75.0 m-20 -64.75 -40.56 95.5 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.472 1.107 . . . . 1.0 109.326 -175.06 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 8' ' ' SER . . . . . . . . . . . . . 23.0 t -62.45 -41.02 98.45 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.538 1.149 . . . . 1.0 109.991 179.721 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -64.66 -45.62 92.34 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.457 1.098 . . . . 1.0 110.987 -179.977 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 10' ' ' TYR . . . . . . . . . . . . . 34.5 t80 -62.65 -44.64 95.76 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.468 0.746 . . . . 1.0 110.968 -179.103 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 11' ' ' GLU . . . . . . . . . . . . . 51.5 mm-40 -61.9 -46.66 88.42 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.486 1.116 . . . . 1.0 110.288 -177.913 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 12' ' ' VAL . . . . . . . . . . . . . 24.5 t -69.03 -31.96 52.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.512 1.133 . . . . 1.0 109.298 -174.198 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 13' ' ' HIS . . . . . . . . . . . . . 72.0 t60 -59.8 -33.34 71.6 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.506 1.129 . . . . 1.0 109.546 179.306 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 14' ' ' HIS . . . . . . . . . . . . . 64.2 m170 -92.81 -71.08 0.67 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.47 1.106 . . . . 1.0 109.587 179.937 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 15' ' ' GLN . . . . . . . . . . . . . 31.1 mt-30 -82.65 122.4 28.08 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.504 1.128 . . . . 1.0 110.301 -168.756 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 10.2 ptpp? . . . . . 0 C--O 1.25 1.084 0 CA-C-O 117.071 -1.443 . . . . 1.0 109.288 178.82 . . . . . . . . 0 0 . 1 stop_ save_