data_2dx3_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 2dx3 _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' ' ' TYR . . . . . 0.593 ' CE2' ' CE1' ' A' ' 7' ' ' HIS . 26.9 t80 . . . . . 0 N--CA 1.453 -0.281 0 CA-C-O 120.493 0.187 . . . . 0.0 110.966 . . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 4' ' ' TRP . . . . . 0.511 ' O ' ' CB ' ' A' ' 8' ' ' ALA . 20.1 m95 -91.96 -33.64 14.78 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.519 1.137 . . . . 0.0 107.956 -179.94 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 5' ' ' LEU . . . . . 0.415 HD11 ' N ' ' A' ' 5' ' ' LEU . 0.2 OUTLIER -91.87 29.85 1.5 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.484 1.115 . . . . 0.0 109.335 180.0 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -145.77 -47.11 0.21 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.513 1.133 . . . . 0.0 109.319 179.985 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 7' ' ' HIS . . . . . 0.593 ' CE1' ' CE2' ' A' ' 3' ' ' TYR . 22.9 m170 -86.29 -36.08 19.54 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.491 1.12 . . . . 0.0 109.592 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . 0.511 ' CB ' ' O ' ' A' ' 4' ' ' TRP . . . -75.22 -9.77 58.85 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.5 1.125 . . . . 0.0 109.302 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 9' ' ' LYS . . . . . 0.574 ' O ' ' CD1' ' A' ' 12' ' ' TYR . 0.1 OUTLIER -99.84 -50.56 3.98 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.487 1.117 . . . . 0.0 109.282 -179.987 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -78.37 -35.06 47.82 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.48 1.112 . . . . 0.0 109.29 -179.961 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 11' ' ' GLY . . . . . 0.445 ' N ' ' O ' ' A' ' 7' ' ' HIS . . . -85.72 14.48 51.82 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.462 1.101 . . . . 0.0 110.997 179.98 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 12' ' ' TYR . . . . . 0.597 ' C ' ' CD1' ' A' ' 12' ' ' TYR . 0.0 OUTLIER -88.58 22.28 2.65 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.484 0.756 . . . . 0.0 111.011 179.987 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -96.16 10.72 5.22 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.489 1.118 . . . . 0.0 109.282 -179.975 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 14' ' ' VAL . . . . . . . . . . . . . 92.9 t -80.02 -27.5 12.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.499 1.125 . . . . 0.0 109.316 -179.995 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 15' ' ' HIS . . . . . 0.439 ' CD2' ' H ' ' A' ' 15' ' ' HIS . 0.0 OUTLIER -114.23 -18.37 11.63 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.503 1.127 . . . . 0.0 109.596 179.995 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.531 1.144 . . . . 0.0 108.018 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 3' ' ' TYR . . . . . . . . . . . . . 11.9 t80 . . . . . 0 N--CA 1.454 -0.272 0 CA-C-O 120.508 0.194 . . . . 0.0 110.979 . . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 4' ' ' TRP . . . . . 0.516 ' O ' ' CB ' ' A' ' 8' ' ' ALA . 23.3 m95 -93.44 -34.17 13.53 Favored 'General case' 0 C--N 1.324 -0.506 0 N-CA-C 108.013 -1.106 . . . . 0.0 108.013 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 5' ' ' LEU . . . . . 0.413 HD12 ' N ' ' A' ' 5' ' ' LEU . 0.2 OUTLIER -91.74 30.65 1.32 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.476 1.11 . . . . 0.0 109.317 179.964 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -148.79 -46.92 0.15 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.483 1.115 . . . . 0.0 109.301 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 7' ' ' HIS . . . . . 0.433 ' O ' ' N ' ' A' ' 11' ' ' GLY . 23.5 m170 -86.22 -31.95 21.43 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.488 1.118 . . . . 0.0 109.575 -179.993 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . 0.516 ' CB ' ' O ' ' A' ' 4' ' ' TRP . . . -81.38 -8.77 59.79 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.473 1.108 . . . . 0.0 109.297 -179.974 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 9' ' ' LYS . . . . . 0.597 ' O ' ' CD1' ' A' ' 12' ' ' TYR . 0.8 OUTLIER -102.25 -42.63 5.96 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.458 1.099 . . . . 0.0 109.295 -179.964 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -90.57 -35.12 15.22 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.537 1.148 . . . . 0.0 109.302 179.98 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 11' ' ' GLY . . . . . 0.433 ' N ' ' O ' ' A' ' 7' ' ' HIS . . . -81.75 8.73 58.72 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.507 1.13 . . . . 0.0 111.02 -179.971 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 12' ' ' TYR . . . . . 0.597 ' CD1' ' O ' ' A' ' 9' ' ' LYS . 0.1 OUTLIER -87.94 22.14 2.46 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.486 0.757 . . . . 0.0 111.0 179.97 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 13' ' ' ILE . . . . . 0.403 ' CD1' ' H ' ' A' ' 13' ' ' ILE . 0.2 OUTLIER -92.32 6.29 5.94 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.527 1.142 . . . . 0.0 109.273 179.986 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 14' ' ' VAL . . . . . . . . . . . . . 61.3 t -79.72 -25.81 12.28 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.5 1.125 . . . . 0.0 109.282 -179.973 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 15' ' ' HIS . . . . . 0.446 ' CD2' ' H ' ' A' ' 15' ' ' HIS . 0.0 OUTLIER -114.63 -17.2 11.72 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.43 1.081 . . . . 0.0 109.606 -179.981 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.326 -0.455 0 O-C-N 124.509 1.13 . . . . 0.0 107.965 -179.942 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 3' ' ' TYR . . . . . 0.461 ' CE2' ' CE1' ' A' ' 7' ' ' HIS . 18.7 t80 . . . . . 0 N--CA 1.453 -0.321 0 CA-C-O 120.546 0.212 . . . . 0.0 110.993 . . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 4' ' ' TRP . . . . . 0.506 ' O ' ' CB ' ' A' ' 8' ' ' ALA . 39.3 m95 -95.91 -36.85 10.94 Favored 'General case' 0 C--N 1.325 -0.458 0 N-CA-C 107.99 -1.115 . . . . 0.0 107.99 -179.99 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 5' ' ' LEU . . . . . 0.419 HD13 ' N ' ' A' ' 5' ' ' LEU . 0.2 OUTLIER -91.38 29.65 1.42 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.534 1.146 . . . . 0.0 109.312 179.986 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -146.09 -47.15 0.2 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.475 1.109 . . . . 0.0 109.308 179.977 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 7' ' ' HIS . . . . . 0.461 ' CE1' ' CE2' ' A' ' 3' ' ' TYR . 22.6 m170 -89.13 -36.36 15.75 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.521 1.138 . . . . 0.0 109.594 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . 0.506 ' CB ' ' O ' ' A' ' 4' ' ' TRP . . . -77.95 -10.03 59.39 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.559 1.162 . . . . 0.0 109.289 -179.943 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 9' ' ' LYS . . . . . 0.599 ' O ' ' CD1' ' A' ' 12' ' ' TYR . 0.0 OUTLIER -100.64 -49.12 4.29 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.533 1.146 . . . . 0.0 109.32 179.94 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -82.21 -34.71 28.82 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.442 1.089 . . . . 0.0 109.298 -179.983 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 11' ' ' GLY . . . . . 0.419 ' N ' ' O ' ' A' ' 7' ' ' HIS . . . -82.95 10.49 57.54 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.491 1.119 . . . . 0.0 110.993 -179.993 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 12' ' ' TYR . . . . . 0.599 ' CD1' ' O ' ' A' ' 9' ' ' LYS . 0.0 OUTLIER -88.86 29.6 1.01 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.5 0.765 . . . . 0.0 110.988 -179.968 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 13' ' ' ILE . . . . . 0.428 HD13 ' N ' ' A' ' 14' ' ' VAL . 1.3 pp -103.79 -14.99 8.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.545 1.153 . . . . 0.0 109.293 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 14' ' ' VAL . . . . . 0.501 HG22 ' CD2' ' A' ' 15' ' ' HIS . 2.6 m -64.67 -32.97 60.17 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.524 1.14 . . . . 0.0 109.326 -179.99 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 15' ' ' HIS . . . . . 0.501 ' CD2' HG22 ' A' ' 14' ' ' VAL . 0.0 OUTLIER -96.43 -24.82 15.94 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.468 1.105 . . . . 0.0 109.595 179.989 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.325 -0.463 0 N-CA-C 107.986 -1.116 . . . . 0.0 107.986 179.981 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 3' ' ' TYR . . . . . 0.51 ' CZ ' ' CE1' ' A' ' 7' ' ' HIS . 17.8 t80 . . . . . 0 N--CA 1.453 -0.304 0 CA-C-O 120.458 0.17 . . . . 0.0 111.015 . . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 4' ' ' TRP . . . . . 0.489 ' O ' ' CB ' ' A' ' 8' ' ' ALA . 35.2 m95 -93.71 -37.86 11.59 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.563 1.165 . . . . 0.0 107.992 179.954 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 5' ' ' LEU . . . . . 0.417 ' N ' HD12 ' A' ' 5' ' ' LEU . 0.2 OUTLIER -91.34 26.96 2.07 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.499 1.124 . . . . 0.0 109.294 -179.991 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -140.74 -47.28 0.41 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.497 1.123 . . . . 0.0 109.277 179.979 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 7' ' ' HIS . . . . . 0.51 ' CE1' ' CZ ' ' A' ' 3' ' ' TYR . 23.1 m170 -91.77 -38.51 12.33 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.519 1.137 . . . . 0.0 109.595 -179.998 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . 0.489 ' CB ' ' O ' ' A' ' 4' ' ' TRP . . . -76.89 -10.19 59.2 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.503 1.127 . . . . 0.0 109.295 -179.986 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 9' ' ' LYS . . . . . 0.593 ' O ' ' CD1' ' A' ' 12' ' ' TYR . 18.8 tttt -100.18 -50.51 3.94 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.462 1.101 . . . . 0.0 109.288 179.985 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -80.09 -34.88 37.62 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.465 1.103 . . . . 0.0 109.319 179.969 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 11' ' ' GLY . . . . . 0.425 ' N ' ' O ' ' A' ' 7' ' ' HIS . . . -83.85 11.91 55.05 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.471 1.107 . . . . 0.0 111.015 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 12' ' ' TYR . . . . . 0.593 ' CD1' ' O ' ' A' ' 9' ' ' LYS . 0.1 OUTLIER -88.24 21.66 2.74 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.479 0.752 . . . . 0.0 110.982 -179.982 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 13' ' ' ILE . . . . . 0.567 HG21 ' CE1' ' A' ' 12' ' ' TYR . 1.1 pp -100.06 -2.19 9.76 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.513 1.133 . . . . 0.0 109.292 -179.992 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 14' ' ' VAL . . . . . 0.419 ' N ' HD13 ' A' ' 13' ' ' ILE . 39.7 t -77.45 -20.99 14.09 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.48 1.112 . . . . 0.0 109.312 -179.988 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 15' ' ' HIS . . . . . 0.425 ' CD2' ' H ' ' A' ' 15' ' ' HIS . 0.0 OUTLIER -113.5 -15.39 12.58 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.495 1.122 . . . . 0.0 109.597 -179.978 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.487 1.117 . . . . 0.0 108.039 179.97 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 3' ' ' TYR . . . . . 0.643 ' CE2' ' CE1' ' A' ' 7' ' ' HIS . 22.4 t80 . . . . . 0 N--CA 1.453 -0.282 0 CA-C-O 120.474 0.178 . . . . 0.0 110.958 . . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 4' ' ' TRP . . . . . 0.502 ' O ' ' CB ' ' A' ' 8' ' ' ALA . 29.5 m95 -97.12 -36.04 10.6 Favored 'General case' 0 C--N 1.325 -0.48 0 N-CA-C 107.928 -1.138 . . . . 0.0 107.928 -179.964 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 5' ' ' LEU . . . . . 0.42 HD13 ' N ' ' A' ' 5' ' ' LEU . 0.2 OUTLIER -91.63 28.94 1.61 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.535 1.147 . . . . 0.0 109.336 -179.979 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -144.48 -47.18 0.25 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.497 1.123 . . . . 0.0 109.288 -179.983 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 7' ' ' HIS . . . . . 0.643 ' CE1' ' CE2' ' A' ' 3' ' ' TYR . 22.7 m170 -88.89 -36.79 15.76 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.496 1.122 . . . . 0.0 109.614 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . 0.502 ' CB ' ' O ' ' A' ' 4' ' ' TRP . . . -77.01 -10.64 59.5 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.469 1.105 . . . . 0.0 109.345 179.962 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 9' ' ' LYS . . . . . 0.598 ' O ' ' CD1' ' A' ' 12' ' ' TYR . 0.6 OUTLIER -100.09 -50.69 3.9 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.51 1.131 . . . . 0.0 109.273 -179.971 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -80.31 -34.77 36.51 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.53 1.144 . . . . 0.0 109.28 -179.939 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 11' ' ' GLY . . . . . 0.428 ' N ' ' O ' ' A' ' 7' ' ' HIS . . . -83.49 11.33 56.3 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.523 1.14 . . . . 0.0 110.969 -179.966 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 12' ' ' TYR . . . . . 0.598 ' CD1' ' O ' ' A' ' 9' ' ' LYS . 0.0 OUTLIER -88.16 21.45 2.78 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.519 0.776 . . . . 0.0 110.978 179.995 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 13' ' ' ILE . . . . . 0.57 HG23 ' CE1' ' A' ' 12' ' ' TYR . 1.1 pp -99.64 -2.31 9.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.488 1.118 . . . . 0.0 109.292 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 14' ' ' VAL . . . . . 0.422 ' N ' HD12 ' A' ' 13' ' ' ILE . 98.9 t -77.26 -21.25 14.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.54 1.15 . . . . 0.0 109.271 -179.973 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 15' ' ' HIS . . . . . 0.439 ' CD2' ' N ' ' A' ' 15' ' ' HIS . 0.0 OUTLIER -113.13 -15.74 12.72 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.463 1.102 . . . . 0.0 109.563 -179.971 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.47 1.107 . . . . 0.0 108.032 179.999 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 3' ' ' TYR . . . . . 0.584 ' CE2' ' CE1' ' A' ' 7' ' ' HIS . 16.8 t80 . . . . . 0 N--CA 1.453 -0.291 0 CA-C-O 120.489 0.185 . . . . 0.0 111.022 . . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 4' ' ' TRP . . . . . 0.487 ' O ' ' CB ' ' A' ' 8' ' ' ALA . 38.2 m95 -100.83 -37.72 8.57 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.495 1.122 . . . . 0.0 108.0 179.976 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 5' ' ' LEU . . . . . 0.425 HD11 ' N ' ' A' ' 5' ' ' LEU . 0.2 OUTLIER -91.21 26.8 2.08 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.456 1.097 . . . . 0.0 109.346 -179.995 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -142.66 -47.39 0.33 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.432 1.082 . . . . 0.0 109.311 -179.967 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 7' ' ' HIS . . . . . 0.584 ' CE1' ' CE2' ' A' ' 3' ' ' TYR . 22.6 m170 -90.07 -37.96 13.9 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.512 1.133 . . . . 0.0 109.625 179.942 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . 0.487 ' CB ' ' O ' ' A' ' 4' ' ' TRP . . . -77.44 -9.83 59.11 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.553 1.158 . . . . 0.0 109.314 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 9' ' ' LYS . . . . . 0.581 ' O ' ' CD1' ' A' ' 12' ' ' TYR . 6.0 tttt -100.6 -48.82 4.39 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.506 1.128 . . . . 0.0 109.275 -179.96 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -81.73 -35.01 30.2 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.478 1.111 . . . . 0.0 109.326 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 11' ' ' GLY . . . . . 0.423 ' N ' ' O ' ' A' ' 7' ' ' HIS . . . -83.6 11.66 55.25 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.528 1.142 . . . . 0.0 110.993 179.995 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 12' ' ' TYR . . . . . 0.592 ' C ' ' CD1' ' A' ' 12' ' ' TYR . 0.0 OUTLIER -88.9 27.22 1.37 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.485 0.756 . . . . 0.0 110.983 179.977 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 13' ' ' ILE . . . . . 0.418 HD13 ' N ' ' A' ' 14' ' ' VAL . 1.6 pp -110.16 -17.9 7.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.512 1.133 . . . . 0.0 109.301 179.984 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 14' ' ' VAL . . . . . 0.418 ' N ' HD13 ' A' ' 13' ' ' ILE . 91.2 t -71.38 -15.22 18.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.489 1.118 . . . . 0.0 109.349 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 15' ' ' HIS . . . . . 0.464 ' CD2' ' HA ' ' A' ' 12' ' ' TYR . 0.0 OUTLIER -114.29 -15.55 12.14 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.557 1.16 . . . . 0.0 109.595 179.982 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.463 0 N-CA-C 107.995 -1.113 . . . . 0.0 107.995 -179.997 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 3' ' ' TYR . . . . . 0.499 ' CZ ' ' ND1' ' A' ' 7' ' ' HIS . 18.6 t80 . . . . . 0 N--CA 1.454 -0.266 0 CA-C-O 120.541 0.21 . . . . 0.0 111.037 . . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 4' ' ' TRP . . . . . 0.505 ' O ' ' CB ' ' A' ' 8' ' ' ALA . 39.5 m95 -93.36 -38.42 11.49 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.493 1.121 . . . . 0.0 108.053 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 5' ' ' LEU . . . . . 0.432 HD11 ' N ' ' A' ' 5' ' ' LEU . 0.2 OUTLIER -91.11 26.27 2.21 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.457 1.098 . . . . 0.0 109.261 179.996 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -139.88 -46.84 0.44 Allowed 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.496 1.122 . . . . 0.0 109.272 -179.955 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 7' ' ' HIS . . . . . 0.499 ' ND1' ' CZ ' ' A' ' 3' ' ' TYR . 22.9 m170 -93.29 -38.89 11.27 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.507 1.129 . . . . 0.0 109.618 179.99 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . 0.505 ' CB ' ' O ' ' A' ' 4' ' ' TRP . . . -76.34 -8.63 57.52 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.513 1.133 . . . . 0.0 109.277 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 9' ' ' LYS . . . . . 0.6 ' O ' ' CD1' ' A' ' 12' ' ' TYR . 0.0 OUTLIER -99.96 -46.66 5.28 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.549 1.155 . . . . 0.0 109.339 179.992 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . 0.517 ' N ' ' CD ' ' A' ' 9' ' ' LYS . . . -79.33 -37.03 38.52 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.49 1.119 . . . . 0.0 109.273 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -84.73 13.62 51.89 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.511 1.132 . . . . 0.0 111.081 179.939 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 12' ' ' TYR . . . . . 0.6 ' CD1' ' O ' ' A' ' 9' ' ' LYS . 0.1 OUTLIER -87.18 17.66 4.16 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.471 0.748 . . . . 0.0 111.03 179.999 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.2 OUTLIER -86.1 -20.27 8.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.48 1.113 . . . . 0.0 109.302 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 14' ' ' VAL . . . . . . . . . . . . . 42.0 t -57.76 -17.71 8.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.534 1.146 . . . . 0.0 109.299 -179.994 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 15' ' ' HIS . . . . . 0.471 ' CD2' ' N ' ' A' ' 15' ' ' HIS . 0.0 OUTLIER -118.08 -38.65 3.18 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.502 1.126 . . . . 0.0 109.614 -179.998 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.485 0 N-CA-C 107.992 -1.114 . . . . 0.0 107.992 179.991 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 3' ' ' TYR . . . . . . . . . . . . . 12.2 t80 . . . . . 0 N--CA 1.453 -0.315 0 CA-C-O 120.513 0.197 . . . . 0.0 111.039 . . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 4' ' ' TRP . . . . . 0.505 ' O ' ' CB ' ' A' ' 8' ' ' ALA . 45.6 m95 -89.77 -38.65 13.66 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.491 1.119 . . . . 0.0 108.013 179.957 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 5' ' ' LEU . . . . . 0.419 HD13 ' N ' ' A' ' 5' ' ' LEU . 0.2 OUTLIER -91.37 27.03 2.05 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.454 1.096 . . . . 0.0 109.299 -179.971 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -142.71 -46.78 0.32 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.454 1.096 . . . . 0.0 109.309 179.98 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 22.5 m170 -92.33 -35.91 13.48 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.435 1.085 . . . . 0.0 109.553 179.992 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . 0.505 ' CB ' ' O ' ' A' ' 4' ' ' TRP . . . -80.93 -7.9 59.62 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.491 1.119 . . . . 0.0 109.291 -179.978 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 9' ' ' LYS . . . . . 0.58 ' O ' ' CD1' ' A' ' 12' ' ' TYR . 0.0 OUTLIER -99.99 -46.87 5.2 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.478 1.111 . . . . 0.0 109.313 179.992 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . 0.533 ' N ' ' CD ' ' A' ' 9' ' ' LYS . . . -79.25 -37.02 39.0 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.553 1.158 . . . . 0.0 109.281 179.984 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -84.96 14.81 46.9 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.499 1.124 . . . . 0.0 111.028 179.98 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 12' ' ' TYR . . . . . 0.58 ' CD1' ' O ' ' A' ' 9' ' ' LYS . 0.1 OUTLIER -88.85 25.0 1.88 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.457 0.739 . . . . 0.0 111.003 -179.986 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -90.54 8.97 3.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.488 1.118 . . . . 0.0 109.303 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 14' ' ' VAL . . . . . . . . . . . . . 73.7 t -78.95 -28.04 13.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.513 1.133 . . . . 0.0 109.29 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 15' ' ' HIS . . . . . 0.438 ' CD2' ' H ' ' A' ' 15' ' ' HIS . 0.0 OUTLIER -114.62 -18.3 11.46 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.496 1.123 . . . . 0.0 109.613 -179.998 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.326 -0.444 0 O-C-N 124.491 1.119 . . . . 0.0 108.005 -179.996 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 3' ' ' TYR . . . . . 0.628 ' CZ ' ' CE1' ' A' ' 7' ' ' HIS . 21.5 t80 . . . . . 0 N--CA 1.453 -0.298 0 CA-C-O 120.493 0.187 . . . . 0.0 110.97 . . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 4' ' ' TRP . . . . . 0.515 ' O ' ' CB ' ' A' ' 8' ' ' ALA . 31.4 m95 -87.03 -37.47 17.45 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.504 1.128 . . . . 0.0 108.002 179.969 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 5' ' ' LEU . . . . . 0.441 HD13 ' N ' ' A' ' 5' ' ' LEU . 0.2 OUTLIER -92.05 27.6 2.1 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.532 1.145 . . . . 0.0 109.308 179.992 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -138.74 -46.77 0.49 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.52 1.138 . . . . 0.0 109.286 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 7' ' ' HIS . . . . . 0.628 ' CE1' ' CZ ' ' A' ' 3' ' ' TYR . 24.5 m170 -92.08 -40.71 10.91 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.475 1.11 . . . . 0.0 109.608 179.982 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . 0.515 ' CB ' ' O ' ' A' ' 4' ' ' TRP . . . -71.56 -8.17 52.31 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.569 1.168 . . . . 0.0 109.267 -179.952 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 9' ' ' LYS . . . . . 0.586 ' O ' ' CD1' ' A' ' 12' ' ' TYR . 0.1 OUTLIER -99.43 -48.91 4.61 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.505 1.128 . . . . 0.0 109.321 179.988 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -76.9 -37.0 56.25 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.502 1.127 . . . . 0.0 109.31 179.994 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 11' ' ' GLY . . . . . 0.413 ' N ' ' O ' ' A' ' 7' ' ' HIS . . . -85.18 14.44 49.78 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.471 1.107 . . . . 0.0 110.975 -179.985 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 12' ' ' TYR . . . . . 0.59 ' C ' ' CD1' ' A' ' 12' ' ' TYR . 0.0 OUTLIER -87.5 17.65 4.42 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.512 0.772 . . . . 0.0 110.978 -179.991 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.2 OUTLIER -85.83 -20.89 7.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.462 1.101 . . . . 0.0 109.289 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 14' ' ' VAL . . . . . . . . . . . . . 73.9 t -56.89 -18.19 6.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.494 1.122 . . . . 0.0 109.324 179.963 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 15' ' ' HIS . . . . . 0.454 ' CD2' ' N ' ' A' ' 15' ' ' HIS . 0.0 OUTLIER -117.72 -38.59 3.25 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.472 1.107 . . . . 0.0 109.574 -179.984 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.518 1.136 . . . . 0.0 107.973 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 3' ' ' TYR . . . . . 0.473 ' CE2' ' CE1' ' A' ' 7' ' ' HIS . 16.0 t80 . . . . . 0 N--CA 1.453 -0.31 0 CA-C-O 120.527 0.203 . . . . 0.0 111.015 . . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 4' ' ' TRP . . . . . 0.487 ' O ' ' CB ' ' A' ' 8' ' ' ALA . 40.5 m95 -97.71 -38.37 9.52 Favored 'General case' 0 C--N 1.325 -0.499 0 N-CA-C 107.984 -1.117 . . . . 0.0 107.984 -179.97 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 5' ' ' LEU . . . . . 0.422 HD11 ' N ' ' A' ' 5' ' ' LEU . 0.2 OUTLIER -91.15 26.35 2.2 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.479 1.112 . . . . 0.0 109.306 -179.985 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -140.85 -47.42 0.41 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.544 1.153 . . . . 0.0 109.292 -179.982 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 7' ' ' HIS . . . . . 0.473 ' CE1' ' CE2' ' A' ' 3' ' ' TYR . 22.6 m170 -91.61 -38.82 12.23 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.505 1.128 . . . . 0.0 109.596 179.978 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . 0.487 ' CB ' ' O ' ' A' ' 4' ' ' TRP . . . -76.69 -10.09 59.13 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.475 1.109 . . . . 0.0 109.256 -179.988 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 9' ' ' LYS . . . . . 0.59 ' O ' ' CD1' ' A' ' 12' ' ' TYR . 0.0 OUTLIER -100.24 -49.8 4.15 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.516 1.135 . . . . 0.0 109.305 -179.987 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -80.24 -35.04 36.67 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.468 1.105 . . . . 0.0 109.302 179.977 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 11' ' ' GLY . . . . . 0.421 ' N ' ' O ' ' A' ' 7' ' ' HIS . . . -84.05 12.49 53.72 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.5 1.125 . . . . 0.0 110.985 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 12' ' ' TYR . . . . . 0.59 ' C ' ' CD1' ' A' ' 12' ' ' TYR . 0.0 OUTLIER -89.09 25.57 1.81 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.507 0.769 . . . . 0.0 110.994 179.994 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 13' ' ' ILE . . . . . 0.477 HG12 ' N ' ' A' ' 14' ' ' VAL . 0.1 OUTLIER -100.87 -30.54 3.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.486 1.116 . . . . 0.0 109.278 -179.952 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 14' ' ' VAL . . . . . 0.477 ' N ' HG12 ' A' ' 13' ' ' ILE . 0.5 OUTLIER -48.91 -30.27 3.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.501 1.125 . . . . 0.0 109.279 -179.981 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 15' ' ' HIS . . . . . 0.458 ' CD2' ' H ' ' A' ' 15' ' ' HIS . 0.0 OUTLIER -98.5 -38.49 9.16 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.539 1.149 . . . . 0.0 109.612 -179.995 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.5 1.125 . . . . 0.0 108.0 179.96 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 1' ' ' ILE . . . . . . . . . . . . . 85.0 mt . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 109.307 -0.627 . . . . 0.0 109.307 . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . 0.429 ' CG ' ' CD2' ' A' ' 5' ' ' LEU . 1.4 m120 170.93 147.1 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.492 1.12 . . . . 0.0 109.34 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' TYR . . . . . 0.593 ' CE2' ' CE1' ' A' ' 7' ' ' HIS . 26.9 t80 -114.49 -20.78 10.63 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.519 1.137 . . . . 0.0 110.966 -179.971 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' TRP . . . . . 0.511 ' O ' ' CB ' ' A' ' 8' ' ' ALA . 20.1 m95 -91.96 -33.64 14.78 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.519 1.137 . . . . 0.0 107.956 -179.94 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . 0.429 ' CD2' ' CG ' ' A' ' 2' ' ' ASN . 0.2 OUTLIER -91.87 29.85 1.5 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.484 1.115 . . . . 0.0 109.335 180.0 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -145.77 -47.11 0.21 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.513 1.133 . . . . 0.0 109.319 179.985 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' HIS . . . . . 0.593 ' CE1' ' CE2' ' A' ' 3' ' ' TYR . 22.9 m170 -86.29 -36.08 19.54 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.491 1.12 . . . . 0.0 109.592 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . 0.511 ' CB ' ' O ' ' A' ' 4' ' ' TRP . . . -75.22 -9.77 58.85 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.5 1.125 . . . . 0.0 109.302 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . 0.574 ' O ' ' CD1' ' A' ' 12' ' ' TYR . 0.1 OUTLIER -99.84 -50.56 3.98 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.487 1.117 . . . . 0.0 109.282 -179.987 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -78.37 -35.06 47.82 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.48 1.112 . . . . 0.0 109.29 -179.961 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . 0.445 ' N ' ' O ' ' A' ' 7' ' ' HIS . . . -85.72 14.48 51.82 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.462 1.101 . . . . 0.0 110.997 179.98 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' TYR . . . . . 0.597 ' C ' ' CD1' ' A' ' 12' ' ' TYR . 0.0 OUTLIER -88.58 22.28 2.65 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.484 0.756 . . . . 0.0 111.011 179.987 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 13' ' ' ILE . . . . . 0.406 ' O ' ' O ' ' A' ' 17' ' ' THR . 0.0 OUTLIER -96.16 10.72 5.22 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.489 1.118 . . . . 0.0 109.282 -179.975 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 14' ' ' VAL . . . . . . . . . . . . . 92.9 t -80.02 -27.5 12.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.499 1.125 . . . . 0.0 109.316 -179.995 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 15' ' ' HIS . . . . . 0.439 ' CD2' ' H ' ' A' ' 15' ' ' HIS . 0.0 OUTLIER -114.23 -18.37 11.63 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.503 1.127 . . . . 0.0 109.596 179.995 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 16' ' ' TRP . . . . . 0.678 ' CG ' ' N ' ' A' ' 17' ' ' THR . 0.4 OUTLIER -80.31 -79.58 0.15 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.531 1.144 . . . . 0.0 108.018 179.988 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 17' ' ' THR . . . . . 0.678 ' N ' ' CG ' ' A' ' 16' ' ' TRP . 0.6 OUTLIER -157.53 162.96 38.84 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.498 1.124 . . . . 0.0 110.391 179.989 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.484 1.115 . . . . 0.0 109.332 179.992 . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 1' ' ' ILE . . . . . . . . . . . . . 9.2 mt . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.294 -0.632 . . . . 0.0 109.294 . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . 0.415 ' ND2' ' CD2' ' A' ' 5' ' ' LEU . 2.0 m120 176.0 146.01 0.08 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.439 1.087 . . . . 0.0 109.312 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 3' ' ' TYR . . . . . . . . . . . . . 11.9 t80 -114.25 -22.26 10.03 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.523 1.139 . . . . 0.0 110.979 179.998 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 4' ' ' TRP . . . . . 0.516 ' O ' ' CB ' ' A' ' 8' ' ' ALA . 23.3 m95 -93.44 -34.17 13.53 Favored 'General case' 0 C--N 1.324 -0.506 0 N-CA-C 108.013 -1.106 . . . . 0.0 108.013 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . 0.415 ' CD2' ' ND2' ' A' ' 2' ' ' ASN . 0.2 OUTLIER -91.74 30.65 1.32 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.476 1.11 . . . . 0.0 109.317 179.964 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -148.79 -46.92 0.15 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.483 1.115 . . . . 0.0 109.301 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 7' ' ' HIS . . . . . 0.433 ' O ' ' N ' ' A' ' 11' ' ' GLY . 23.5 m170 -86.22 -31.95 21.43 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.488 1.118 . . . . 0.0 109.575 -179.993 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . 0.516 ' CB ' ' O ' ' A' ' 4' ' ' TRP . . . -81.38 -8.77 59.79 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.473 1.108 . . . . 0.0 109.297 -179.974 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . 0.597 ' O ' ' CD1' ' A' ' 12' ' ' TYR . 0.8 OUTLIER -102.25 -42.63 5.96 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.458 1.099 . . . . 0.0 109.295 -179.964 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -90.57 -35.12 15.22 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.537 1.148 . . . . 0.0 109.302 179.98 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . 0.433 ' N ' ' O ' ' A' ' 7' ' ' HIS . . . -81.75 8.73 58.72 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.507 1.13 . . . . 0.0 111.02 -179.971 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 12' ' ' TYR . . . . . 0.597 ' CD1' ' O ' ' A' ' 9' ' ' LYS . 0.1 OUTLIER -87.94 22.14 2.46 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.486 0.757 . . . . 0.0 111.0 179.97 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 13' ' ' ILE . . . . . 0.411 ' O ' ' O ' ' A' ' 17' ' ' THR . 0.2 OUTLIER -92.32 6.29 5.94 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.527 1.142 . . . . 0.0 109.273 179.986 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 14' ' ' VAL . . . . . . . . . . . . . 61.3 t -79.72 -25.81 12.28 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.5 1.125 . . . . 0.0 109.282 -179.973 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 15' ' ' HIS . . . . . 0.446 ' CD2' ' H ' ' A' ' 15' ' ' HIS . 0.0 OUTLIER -114.63 -17.2 11.72 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.43 1.081 . . . . 0.0 109.606 -179.981 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 16' ' ' TRP . . . . . 0.677 ' CG ' ' N ' ' A' ' 17' ' ' THR . 0.4 OUTLIER -83.31 -79.63 0.19 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.509 1.13 . . . . 0.0 107.965 -179.942 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 17' ' ' THR . . . . . 0.677 ' N ' ' CG ' ' A' ' 16' ' ' TRP . 0.7 OUTLIER -153.64 156.36 37.78 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.52 1.138 . . . . 0.0 110.362 -179.989 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.473 1.108 . . . . 0.0 109.3 179.952 . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 1' ' ' ILE . . . . . 0.444 ' O ' ' ND2' ' A' ' 2' ' ' ASN . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 109.277 -0.638 . . . . 0.0 109.277 . . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . 0.464 ' CB ' HD23 ' A' ' 5' ' ' LEU . 1.4 m-80 -155.96 147.97 23.27 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.542 1.151 . . . . 0.0 109.272 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 3' ' ' TYR . . . . . 0.461 ' CE2' ' CE1' ' A' ' 7' ' ' HIS . 18.7 t80 -67.83 -16.03 63.91 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.44 1.088 . . . . 0.0 110.993 -179.954 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 4' ' ' TRP . . . . . 0.506 ' O ' ' CB ' ' A' ' 8' ' ' ALA . 39.3 m95 -95.91 -36.85 10.94 Favored 'General case' 0 C--N 1.325 -0.458 0 N-CA-C 107.99 -1.115 . . . . 0.0 107.99 -179.99 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . 0.464 HD23 ' CB ' ' A' ' 2' ' ' ASN . 0.2 OUTLIER -91.38 29.65 1.42 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.534 1.146 . . . . 0.0 109.312 179.986 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -146.09 -47.15 0.2 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.475 1.109 . . . . 0.0 109.308 179.977 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 7' ' ' HIS . . . . . 0.461 ' CE1' ' CE2' ' A' ' 3' ' ' TYR . 22.6 m170 -89.13 -36.36 15.75 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.521 1.138 . . . . 0.0 109.594 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . 0.506 ' CB ' ' O ' ' A' ' 4' ' ' TRP . . . -77.95 -10.03 59.39 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.559 1.162 . . . . 0.0 109.289 -179.943 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . 0.599 ' O ' ' CD1' ' A' ' 12' ' ' TYR . 0.0 OUTLIER -100.64 -49.12 4.29 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.533 1.146 . . . . 0.0 109.32 179.94 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -82.21 -34.71 28.82 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.442 1.089 . . . . 0.0 109.298 -179.983 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . 0.419 ' N ' ' O ' ' A' ' 7' ' ' HIS . . . -82.95 10.49 57.54 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.491 1.119 . . . . 0.0 110.993 -179.993 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 12' ' ' TYR . . . . . 0.599 ' CD1' ' O ' ' A' ' 9' ' ' LYS . 0.0 OUTLIER -88.86 29.6 1.01 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.5 0.765 . . . . 0.0 110.988 -179.968 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 13' ' ' ILE . . . . . 0.428 HD13 ' N ' ' A' ' 14' ' ' VAL . 1.3 pp -103.79 -14.99 8.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.545 1.153 . . . . 0.0 109.293 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 14' ' ' VAL . . . . . 0.501 HG22 ' CD2' ' A' ' 15' ' ' HIS . 2.6 m -64.67 -32.97 60.17 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.524 1.14 . . . . 0.0 109.326 -179.99 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 15' ' ' HIS . . . . . 0.501 ' CD2' HG22 ' A' ' 14' ' ' VAL . 0.0 OUTLIER -96.43 -24.82 15.94 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.468 1.105 . . . . 0.0 109.595 179.989 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 16' ' ' TRP . . . . . 0.672 ' CG ' ' N ' ' A' ' 17' ' ' THR . 0.6 OUTLIER -91.65 -80.88 0.34 Allowed 'General case' 0 C--N 1.325 -0.463 0 N-CA-C 107.986 -1.116 . . . . 0.0 107.986 179.981 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 17' ' ' THR . . . . . 0.672 ' N ' ' CG ' ' A' ' 16' ' ' TRP . 0.3 OUTLIER 171.57 157.77 0.09 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.498 1.124 . . . . 0.0 110.372 179.979 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.466 1.104 . . . . 0.0 109.329 -179.995 . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 1' ' ' ILE . . . . . 0.409 ' CG2' ' N ' ' A' ' 2' ' ' ASN . 4.1 mt . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 109.335 -0.617 . . . . 0.0 109.335 . . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . 0.547 ' ND2' ' CD2' ' A' ' 5' ' ' LEU . 2.2 t-20 -157.82 149.43 21.73 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.514 1.134 . . . . 0.0 109.301 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 3' ' ' TYR . . . . . 0.51 ' CZ ' ' CE1' ' A' ' 7' ' ' HIS . 17.8 t80 -93.22 -14.43 27.1 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.526 1.141 . . . . 0.0 111.015 179.977 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 4' ' ' TRP . . . . . 0.489 ' O ' ' CB ' ' A' ' 8' ' ' ALA . 35.2 m95 -93.71 -37.86 11.59 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.563 1.165 . . . . 0.0 107.992 179.954 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . 0.547 ' CD2' ' ND2' ' A' ' 2' ' ' ASN . 0.2 OUTLIER -91.34 26.96 2.07 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.499 1.124 . . . . 0.0 109.294 -179.991 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -140.74 -47.28 0.41 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.497 1.123 . . . . 0.0 109.277 179.979 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 7' ' ' HIS . . . . . 0.51 ' CE1' ' CZ ' ' A' ' 3' ' ' TYR . 23.1 m170 -91.77 -38.51 12.33 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.519 1.137 . . . . 0.0 109.595 -179.998 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . 0.489 ' CB ' ' O ' ' A' ' 4' ' ' TRP . . . -76.89 -10.19 59.2 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.503 1.127 . . . . 0.0 109.295 -179.986 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . 0.593 ' O ' ' CD1' ' A' ' 12' ' ' TYR . 18.8 tttt -100.18 -50.51 3.94 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.462 1.101 . . . . 0.0 109.288 179.985 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -80.09 -34.88 37.62 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.465 1.103 . . . . 0.0 109.319 179.969 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . 0.425 ' N ' ' O ' ' A' ' 7' ' ' HIS . . . -83.85 11.91 55.05 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.471 1.107 . . . . 0.0 111.015 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 12' ' ' TYR . . . . . 0.593 ' CD1' ' O ' ' A' ' 9' ' ' LYS . 0.1 OUTLIER -88.24 21.66 2.74 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.479 0.752 . . . . 0.0 110.982 -179.982 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 13' ' ' ILE . . . . . 0.567 HG21 ' CE1' ' A' ' 12' ' ' TYR . 1.1 pp -100.06 -2.19 9.76 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.513 1.133 . . . . 0.0 109.292 -179.992 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 14' ' ' VAL . . . . . 0.419 ' N ' HD13 ' A' ' 13' ' ' ILE . 39.7 t -77.45 -20.99 14.09 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.48 1.112 . . . . 0.0 109.312 -179.988 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 15' ' ' HIS . . . . . 0.425 ' H ' ' CD2' ' A' ' 15' ' ' HIS . 0.0 OUTLIER -113.5 -15.39 12.58 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.495 1.122 . . . . 0.0 109.597 -179.978 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 16' ' ' TRP . . . . . 0.662 ' CG ' ' N ' ' A' ' 17' ' ' THR . 0.5 OUTLIER -99.2 -80.76 0.46 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.487 1.117 . . . . 0.0 108.039 179.97 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 17' ' ' THR . . . . . 0.662 ' N ' ' CG ' ' A' ' 16' ' ' TRP . 0.3 OUTLIER 172.25 159.33 0.1 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.504 1.128 . . . . 0.0 110.393 179.98 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.459 1.099 . . . . 0.0 109.322 -179.983 . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 1' ' ' ILE . . . . . . . . . . . . . 1.8 tp . . . . . 0 N--CA 1.454 -0.272 0 N-CA-C 109.33 -0.618 . . . . 0.0 109.33 . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . 0.466 ' CG ' ' CD2' ' A' ' 5' ' ' LEU . 0.5 OUTLIER 74.05 152.13 0.13 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.469 1.106 . . . . 0.0 109.331 -179.974 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 3' ' ' TYR . . . . . 0.643 ' CE2' ' CE1' ' A' ' 7' ' ' HIS . 22.4 t80 -105.61 -12.74 15.83 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.554 1.159 . . . . 0.0 110.958 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 4' ' ' TRP . . . . . 0.502 ' O ' ' CB ' ' A' ' 8' ' ' ALA . 29.5 m95 -97.12 -36.04 10.6 Favored 'General case' 0 C--N 1.325 -0.48 0 N-CA-C 107.928 -1.138 . . . . 0.0 107.928 -179.964 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . 0.466 ' CD2' ' CG ' ' A' ' 2' ' ' ASN . 0.2 OUTLIER -91.63 28.94 1.61 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.535 1.147 . . . . 0.0 109.336 -179.979 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -144.48 -47.18 0.25 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.497 1.123 . . . . 0.0 109.288 -179.983 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 7' ' ' HIS . . . . . 0.643 ' CE1' ' CE2' ' A' ' 3' ' ' TYR . 22.7 m170 -88.89 -36.79 15.76 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.496 1.122 . . . . 0.0 109.614 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . 0.502 ' CB ' ' O ' ' A' ' 4' ' ' TRP . . . -77.01 -10.64 59.5 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.469 1.105 . . . . 0.0 109.345 179.962 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . 0.598 ' O ' ' CD1' ' A' ' 12' ' ' TYR . 0.6 OUTLIER -100.09 -50.69 3.9 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.51 1.131 . . . . 0.0 109.273 -179.971 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -80.31 -34.77 36.51 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.53 1.144 . . . . 0.0 109.28 -179.939 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . 0.428 ' N ' ' O ' ' A' ' 7' ' ' HIS . . . -83.49 11.33 56.3 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.523 1.14 . . . . 0.0 110.969 -179.966 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 12' ' ' TYR . . . . . 0.598 ' CD1' ' O ' ' A' ' 9' ' ' LYS . 0.0 OUTLIER -88.16 21.45 2.78 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.519 0.776 . . . . 0.0 110.978 179.995 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 13' ' ' ILE . . . . . 0.57 HG23 ' CE1' ' A' ' 12' ' ' TYR . 1.1 pp -99.64 -2.31 9.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.488 1.118 . . . . 0.0 109.292 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 14' ' ' VAL . . . . . 0.422 ' N ' HD12 ' A' ' 13' ' ' ILE . 98.9 t -77.26 -21.25 14.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.54 1.15 . . . . 0.0 109.271 -179.973 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 15' ' ' HIS . . . . . 0.439 ' CD2' ' N ' ' A' ' 15' ' ' HIS . 0.0 OUTLIER -113.13 -15.74 12.72 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.463 1.102 . . . . 0.0 109.563 -179.971 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 16' ' ' TRP . . . . . 0.667 ' CG ' ' N ' ' A' ' 17' ' ' THR . 0.5 OUTLIER -98.87 -80.71 0.46 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.47 1.107 . . . . 0.0 108.032 179.999 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 17' ' ' THR . . . . . 0.667 ' N ' ' CG ' ' A' ' 16' ' ' TRP . 0.3 OUTLIER 172.27 159.31 0.1 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.485 1.116 . . . . 0.0 110.343 179.953 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.5 0 O-C-N 124.497 1.123 . . . . 0.0 109.325 179.985 . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 1' ' ' ILE . . . . . . . . . . . . . 1.8 tp . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 109.323 -0.621 . . . . 0.0 109.323 . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . 0.474 ' CG ' ' CD2' ' A' ' 5' ' ' LEU . 0.5 OUTLIER 73.76 152.63 0.13 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.478 1.112 . . . . 0.0 109.3 179.996 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 3' ' ' TYR . . . . . 0.584 ' CE2' ' CE1' ' A' ' 7' ' ' HIS . 16.8 t80 -107.7 -8.85 15.97 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.482 1.114 . . . . 0.0 111.022 179.971 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 4' ' ' TRP . . . . . 0.487 ' O ' ' CB ' ' A' ' 8' ' ' ALA . 38.2 m95 -100.83 -37.72 8.57 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.495 1.122 . . . . 0.0 108.0 179.976 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . 0.474 ' CD2' ' CG ' ' A' ' 2' ' ' ASN . 0.2 OUTLIER -91.21 26.8 2.08 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.456 1.097 . . . . 0.0 109.346 -179.995 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -142.66 -47.39 0.33 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.432 1.082 . . . . 0.0 109.311 -179.967 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 7' ' ' HIS . . . . . 0.584 ' CE1' ' CE2' ' A' ' 3' ' ' TYR . 22.6 m170 -90.07 -37.96 13.9 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.512 1.133 . . . . 0.0 109.625 179.942 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . 0.487 ' CB ' ' O ' ' A' ' 4' ' ' TRP . . . -77.44 -9.83 59.11 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.553 1.158 . . . . 0.0 109.314 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . 0.581 ' O ' ' CD1' ' A' ' 12' ' ' TYR . 6.0 tttt -100.6 -48.82 4.39 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.506 1.128 . . . . 0.0 109.275 -179.96 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -81.73 -35.01 30.2 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.478 1.111 . . . . 0.0 109.326 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . 0.423 ' N ' ' O ' ' A' ' 7' ' ' HIS . . . -83.6 11.66 55.25 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.528 1.142 . . . . 0.0 110.993 179.995 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 12' ' ' TYR . . . . . 0.592 ' CD1' ' C ' ' A' ' 12' ' ' TYR . 0.0 OUTLIER -88.9 27.22 1.37 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.485 0.756 . . . . 0.0 110.983 179.977 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 13' ' ' ILE . . . . . 0.418 HD13 ' N ' ' A' ' 14' ' ' VAL . 1.6 pp -110.16 -17.9 7.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.512 1.133 . . . . 0.0 109.301 179.984 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 14' ' ' VAL . . . . . 0.418 ' N ' HD13 ' A' ' 13' ' ' ILE . 91.2 t -71.38 -15.22 18.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.489 1.118 . . . . 0.0 109.349 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 15' ' ' HIS . . . . . 0.464 ' CD2' ' HA ' ' A' ' 12' ' ' TYR . 0.0 OUTLIER -114.29 -15.55 12.14 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.557 1.16 . . . . 0.0 109.595 179.982 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 16' ' ' TRP . . . . . 0.668 ' CG ' ' N ' ' A' ' 17' ' ' THR . 0.3 OUTLIER -96.61 -78.66 0.46 Allowed 'General case' 0 C--N 1.325 -0.463 0 N-CA-C 107.995 -1.113 . . . . 0.0 107.995 -179.997 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 17' ' ' THR . . . . . 0.668 ' N ' ' CG ' ' A' ' 16' ' ' TRP . 0.7 OUTLIER -151.64 159.03 44.2 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.5 1.125 . . . . 0.0 110.402 -179.993 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.489 1.118 . . . . 0.0 109.308 -179.97 . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 1' ' ' ILE . . . . . . . . . . . . . 7.3 tt . . . . . 0 N--CA 1.454 -0.253 0 N-CA-C 109.318 -0.623 . . . . 0.0 109.318 . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . 0.452 ' CG ' ' CD2' ' A' ' 5' ' ' LEU . 1.1 m-80 172.54 152.21 0.07 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.51 1.131 . . . . 0.0 109.297 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 3' ' ' TYR . . . . . 0.499 ' CZ ' ' ND1' ' A' ' 7' ' ' HIS . 18.6 t80 -113.76 -14.36 12.56 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.55 1.156 . . . . 0.0 111.037 179.976 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 4' ' ' TRP . . . . . 0.505 ' O ' ' CB ' ' A' ' 8' ' ' ALA . 39.5 m95 -93.36 -38.42 11.49 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.493 1.121 . . . . 0.0 108.053 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . 0.452 ' CD2' ' CG ' ' A' ' 2' ' ' ASN . 0.2 OUTLIER -91.11 26.27 2.21 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.457 1.098 . . . . 0.0 109.261 179.996 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -139.88 -46.84 0.44 Allowed 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.496 1.122 . . . . 0.0 109.272 -179.955 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 7' ' ' HIS . . . . . 0.499 ' ND1' ' CZ ' ' A' ' 3' ' ' TYR . 22.9 m170 -93.29 -38.89 11.27 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.507 1.129 . . . . 0.0 109.618 179.99 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . 0.505 ' CB ' ' O ' ' A' ' 4' ' ' TRP . . . -76.34 -8.63 57.52 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.513 1.133 . . . . 0.0 109.277 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . 0.6 ' O ' ' CD1' ' A' ' 12' ' ' TYR . 0.0 OUTLIER -99.96 -46.66 5.28 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.549 1.155 . . . . 0.0 109.339 179.992 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . 0.517 ' N ' ' CD ' ' A' ' 9' ' ' LYS . . . -79.33 -37.03 38.52 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.49 1.119 . . . . 0.0 109.273 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -84.73 13.62 51.89 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.511 1.132 . . . . 0.0 111.081 179.939 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 12' ' ' TYR . . . . . 0.6 ' CD1' ' O ' ' A' ' 9' ' ' LYS . 0.1 OUTLIER -87.18 17.66 4.16 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.471 0.748 . . . . 0.0 111.03 179.999 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.2 OUTLIER -86.1 -20.27 8.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.48 1.113 . . . . 0.0 109.302 179.986 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 14' ' ' VAL . . . . . . . . . . . . . 42.0 t -57.76 -17.71 8.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.534 1.146 . . . . 0.0 109.299 -179.994 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 15' ' ' HIS . . . . . 0.471 ' CD2' ' N ' ' A' ' 15' ' ' HIS . 0.0 OUTLIER -118.08 -38.65 3.18 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.502 1.126 . . . . 0.0 109.614 -179.998 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 16' ' ' TRP . . . . . 0.669 ' CG ' ' N ' ' A' ' 17' ' ' THR . 0.2 OUTLIER -64.5 -78.3 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 N-CA-C 107.992 -1.114 . . . . 0.0 107.992 179.991 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 17' ' ' THR . . . . . 0.669 ' N ' ' CG ' ' A' ' 16' ' ' TRP . 0.7 OUTLIER -152.14 167.74 27.54 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.514 1.134 . . . . 0.0 110.395 -179.979 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.461 0 O-C-N 124.478 1.111 . . . . 0.0 109.295 179.976 . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 1' ' ' ILE . . . . . 0.417 ' CG2' ' N ' ' A' ' 2' ' ' ASN . 3.8 mt . . . . . 0 N--CA 1.453 -0.297 0 N-CA-C 109.343 -0.614 . . . . 0.0 109.343 . . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . 0.417 ' N ' ' CG2' ' A' ' 1' ' ' ILE . 8.4 m120 -169.61 143.57 2.76 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.491 1.119 . . . . 0.0 109.278 179.981 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 3' ' ' TYR . . . . . . . . . . . . . 12.2 t80 -113.76 -24.41 9.17 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.483 1.114 . . . . 0.0 111.039 179.965 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 4' ' ' TRP . . . . . 0.505 ' O ' ' CB ' ' A' ' 8' ' ' ALA . 45.6 m95 -89.77 -38.65 13.66 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.491 1.119 . . . . 0.0 108.013 179.957 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . 0.419 HD13 ' N ' ' A' ' 5' ' ' LEU . 0.2 OUTLIER -91.37 27.03 2.05 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.454 1.096 . . . . 0.0 109.299 -179.971 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -142.71 -46.78 0.32 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.454 1.096 . . . . 0.0 109.309 179.98 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 22.5 m170 -92.33 -35.91 13.48 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.435 1.085 . . . . 0.0 109.553 179.992 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . 0.505 ' CB ' ' O ' ' A' ' 4' ' ' TRP . . . -80.93 -7.9 59.62 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.491 1.119 . . . . 0.0 109.291 -179.978 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . 0.58 ' O ' ' CD1' ' A' ' 12' ' ' TYR . 0.0 OUTLIER -99.99 -46.87 5.2 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.478 1.111 . . . . 0.0 109.313 179.992 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . 0.533 ' N ' ' CD ' ' A' ' 9' ' ' LYS . . . -79.25 -37.02 39.0 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.553 1.158 . . . . 0.0 109.281 179.984 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -84.96 14.81 46.9 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.499 1.124 . . . . 0.0 111.028 179.98 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 12' ' ' TYR . . . . . 0.58 ' CD1' ' O ' ' A' ' 9' ' ' LYS . 0.1 OUTLIER -88.85 25.0 1.88 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.457 0.739 . . . . 0.0 111.003 -179.986 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -90.54 8.97 3.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.488 1.118 . . . . 0.0 109.303 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 14' ' ' VAL . . . . . . . . . . . . . 73.7 t -78.95 -28.04 13.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.513 1.133 . . . . 0.0 109.29 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 15' ' ' HIS . . . . . 0.438 ' CD2' ' H ' ' A' ' 15' ' ' HIS . 0.0 OUTLIER -114.62 -18.3 11.46 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.496 1.123 . . . . 0.0 109.613 -179.998 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 16' ' ' TRP . . . . . 0.65 ' CG ' ' N ' ' A' ' 17' ' ' THR . 0.5 OUTLIER -80.28 -80.02 0.14 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.491 1.119 . . . . 0.0 108.005 -179.996 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 17' ' ' THR . . . . . 0.65 ' N ' ' CG ' ' A' ' 16' ' ' TRP . 0.7 OUTLIER -153.35 156.92 39.24 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.441 1.088 . . . . 0.0 110.376 -179.958 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.506 0 O-C-N 124.506 1.129 . . . . 0.0 109.344 -179.997 . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 1' ' ' ILE . . . . . 0.472 ' CG2' ' N ' ' A' ' 2' ' ' ASN . 31.6 mm . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 109.241 -0.651 . . . . 0.0 109.241 . . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . 0.472 ' N ' ' CG2' ' A' ' 1' ' ' ILE . 54.3 t30 -162.35 148.78 13.17 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.549 1.155 . . . . 0.0 109.312 -179.987 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 3' ' ' TYR . . . . . 0.628 ' CZ ' ' CE1' ' A' ' 7' ' ' HIS . 21.5 t80 -63.22 -19.63 64.7 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.437 1.085 . . . . 0.0 110.97 -179.935 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 4' ' ' TRP . . . . . 0.515 ' O ' ' CB ' ' A' ' 8' ' ' ALA . 31.4 m95 -87.03 -37.47 17.45 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.504 1.128 . . . . 0.0 108.002 179.969 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . 0.441 HD13 ' N ' ' A' ' 5' ' ' LEU . 0.2 OUTLIER -92.05 27.6 2.1 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.532 1.145 . . . . 0.0 109.308 179.992 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -138.74 -46.77 0.49 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.52 1.138 . . . . 0.0 109.286 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 7' ' ' HIS . . . . . 0.628 ' CE1' ' CZ ' ' A' ' 3' ' ' TYR . 24.5 m170 -92.08 -40.71 10.91 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.475 1.11 . . . . 0.0 109.608 179.982 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . 0.515 ' CB ' ' O ' ' A' ' 4' ' ' TRP . . . -71.56 -8.17 52.31 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.569 1.168 . . . . 0.0 109.267 -179.952 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . 0.586 ' O ' ' CD1' ' A' ' 12' ' ' TYR . 0.1 OUTLIER -99.43 -48.91 4.61 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.505 1.128 . . . . 0.0 109.321 179.988 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -76.9 -37.0 56.25 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.502 1.127 . . . . 0.0 109.31 179.994 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . 0.413 ' N ' ' O ' ' A' ' 7' ' ' HIS . . . -85.18 14.44 49.78 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.471 1.107 . . . . 0.0 110.975 -179.985 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 12' ' ' TYR . . . . . 0.59 ' C ' ' CD1' ' A' ' 12' ' ' TYR . 0.0 OUTLIER -87.5 17.65 4.42 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.512 0.772 . . . . 0.0 110.978 -179.991 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 13' ' ' ILE . . . . . . . . . . . . . 0.2 OUTLIER -85.83 -20.89 7.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.462 1.101 . . . . 0.0 109.289 -179.992 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 14' ' ' VAL . . . . . . . . . . . . . 73.9 t -56.89 -18.19 6.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.494 1.122 . . . . 0.0 109.324 179.963 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 15' ' ' HIS . . . . . 0.454 ' CD2' ' N ' ' A' ' 15' ' ' HIS . 0.0 OUTLIER -117.72 -38.59 3.25 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.472 1.107 . . . . 0.0 109.574 -179.984 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 16' ' ' TRP . . . . . 0.676 ' CG ' ' N ' ' A' ' 17' ' ' THR . 0.2 OUTLIER -64.55 -78.16 0.05 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.518 1.136 . . . . 0.0 107.973 -179.997 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 17' ' ' THR . . . . . 0.676 ' N ' ' CG ' ' A' ' 16' ' ' TRP . 0.7 OUTLIER -152.14 168.18 26.12 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.5 1.125 . . . . 0.0 110.389 179.975 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.552 1.158 . . . . 0.0 109.3 180.0 . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 1' ' ' ILE . . . . . . . . . . . . . 8.2 mt . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 109.253 -0.647 . . . . 0.0 109.253 . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . 0.543 ' ND2' ' CD2' ' A' ' 5' ' ' LEU . 1.1 t-20 172.77 152.1 0.08 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.529 1.143 . . . . 0.0 109.295 -179.988 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 3' ' ' TYR . . . . . 0.473 ' CE2' ' CE1' ' A' ' 7' ' ' HIS . 16.0 t80 -98.8 -10.93 22.34 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.529 1.143 . . . . 0.0 111.015 179.97 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 4' ' ' TRP . . . . . 0.487 ' O ' ' CB ' ' A' ' 8' ' ' ALA . 40.5 m95 -97.71 -38.37 9.52 Favored 'General case' 0 C--N 1.325 -0.499 0 N-CA-C 107.984 -1.117 . . . . 0.0 107.984 -179.97 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . 0.543 ' CD2' ' ND2' ' A' ' 2' ' ' ASN . 0.2 OUTLIER -91.15 26.35 2.2 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.479 1.112 . . . . 0.0 109.306 -179.985 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -140.85 -47.42 0.41 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.544 1.153 . . . . 0.0 109.292 -179.982 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 7' ' ' HIS . . . . . 0.473 ' CE1' ' CE2' ' A' ' 3' ' ' TYR . 22.6 m170 -91.61 -38.82 12.23 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.505 1.128 . . . . 0.0 109.596 179.978 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . 0.487 ' CB ' ' O ' ' A' ' 4' ' ' TRP . . . -76.69 -10.09 59.13 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.475 1.109 . . . . 0.0 109.256 -179.988 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . 0.59 ' O ' ' CD1' ' A' ' 12' ' ' TYR . 0.0 OUTLIER -100.24 -49.8 4.15 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.516 1.135 . . . . 0.0 109.305 -179.987 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -80.24 -35.04 36.67 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.468 1.105 . . . . 0.0 109.302 179.977 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . 0.421 ' N ' ' O ' ' A' ' 7' ' ' HIS . . . -84.05 12.49 53.72 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.5 1.125 . . . . 0.0 110.985 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 12' ' ' TYR . . . . . 0.59 ' CD1' ' O ' ' A' ' 9' ' ' LYS . 0.0 OUTLIER -89.09 25.57 1.81 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.507 0.769 . . . . 0.0 110.994 179.994 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 13' ' ' ILE . . . . . 0.477 HG12 ' N ' ' A' ' 14' ' ' VAL . 0.1 OUTLIER -100.87 -30.54 3.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.486 1.116 . . . . 0.0 109.278 -179.952 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 14' ' ' VAL . . . . . 0.477 ' N ' HG12 ' A' ' 13' ' ' ILE . 0.5 OUTLIER -48.91 -30.27 3.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.501 1.125 . . . . 0.0 109.279 -179.981 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 15' ' ' HIS . . . . . 0.458 ' H ' ' CD2' ' A' ' 15' ' ' HIS . 0.0 OUTLIER -98.5 -38.49 9.16 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.539 1.149 . . . . 0.0 109.612 -179.995 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 16' ' ' TRP . . . . . 0.674 ' CG ' ' N ' ' A' ' 17' ' ' THR . 0.2 OUTLIER -70.59 -78.4 0.08 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.5 1.125 . . . . 0.0 108.0 179.96 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 17' ' ' THR . . . . . 0.674 ' N ' ' CG ' ' A' ' 16' ' ' TRP . 0.6 OUTLIER -157.75 -172.22 3.86 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.495 1.122 . . . . 0.0 110.419 -179.999 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 18' ' ' ALA . . . . . 0.47 ' N ' ' CG2' ' A' ' 17' ' ' THR . . . . . . . . 0 C--N 1.326 -0.455 0 O-C-N 124.475 1.109 . . . . 0.0 109.256 179.957 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 3' ' ' TYR . . . . . 0.593 ' CE2' ' CE1' ' A' ' 7' ' ' HIS . 26.9 t80 . . . . . 0 N--CA 1.453 -0.281 0 CA-C-O 120.493 0.187 . . . . 0.0 110.966 . . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 4' ' ' TRP . . . . . 0.919 ' O ' ' HB3' ' A' ' 8' ' ' ALA . 20.1 m95 -91.96 -33.64 14.78 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.519 1.137 . . . . 0.0 107.956 -179.94 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 5' ' ' LEU . . . . . 0.562 ' N ' HD13 ' A' ' 5' ' ' LEU . 0.2 OUTLIER -91.87 29.85 1.5 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.484 1.115 . . . . 0.0 109.335 180.0 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -145.77 -47.11 0.21 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.513 1.133 . . . . 0.0 109.319 179.985 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 7' ' ' HIS . . . . . 0.593 ' CE1' ' CE2' ' A' ' 3' ' ' TYR . 22.9 m170 -86.29 -36.08 19.54 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.491 1.12 . . . . 0.0 109.592 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 8' ' ' ALA . . . . . 0.919 ' HB3' ' O ' ' A' ' 4' ' ' TRP . . . -75.22 -9.77 58.85 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.5 1.125 . . . . 0.0 109.302 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 9' ' ' LYS . . . . . 0.574 ' O ' ' CD1' ' A' ' 12' ' ' TYR . 0.1 OUTLIER -99.84 -50.56 3.98 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.487 1.117 . . . . 0.0 109.282 -179.987 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 10' ' ' ALA . . . . . 0.446 ' O ' HG23 ' A' ' 13' ' ' ILE . . . -78.37 -35.06 47.82 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.48 1.112 . . . . 0.0 109.29 -179.961 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 11' ' ' GLY . . . . . 0.445 ' N ' ' O ' ' A' ' 7' ' ' HIS . . . -85.72 14.48 51.82 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.462 1.101 . . . . 0.0 110.997 179.98 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 12' ' ' TYR . . . . . 0.597 ' CD1' ' C ' ' A' ' 12' ' ' TYR . 0.0 OUTLIER -88.58 22.28 2.65 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.484 0.756 . . . . 0.0 111.011 179.987 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 13' ' ' ILE . . . . . 0.446 HG23 ' O ' ' A' ' 10' ' ' ALA . 0.0 OUTLIER -96.16 10.72 5.22 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.489 1.118 . . . . 0.0 109.282 -179.975 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 14' ' ' VAL . . . . . . . . . . . . . 92.9 t -80.02 -27.5 12.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.499 1.125 . . . . 0.0 109.316 -179.995 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 15' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -114.23 -18.37 11.63 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.503 1.127 . . . . 0.0 109.596 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.531 1.144 . . . . 0.0 108.018 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 3' ' ' TYR . . . . . . . . . . . . . 11.9 t80 . . . . . 0 N--CA 1.454 -0.272 0 CA-C-O 120.508 0.194 . . . . 0.0 110.979 . . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 4' ' ' TRP . . . . . 0.946 ' O ' ' HB3' ' A' ' 8' ' ' ALA . 23.3 m95 -93.44 -34.17 13.53 Favored 'General case' 0 C--N 1.324 -0.506 0 N-CA-C 108.013 -1.106 . . . . 0.0 108.013 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 5' ' ' LEU . . . . . 0.565 ' N ' HD13 ' A' ' 5' ' ' LEU . 0.2 OUTLIER -91.74 30.65 1.32 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.476 1.11 . . . . 0.0 109.317 179.964 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -148.79 -46.92 0.15 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.483 1.115 . . . . 0.0 109.301 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 7' ' ' HIS . . . . . 0.433 ' O ' ' N ' ' A' ' 11' ' ' GLY . 23.5 m170 -86.22 -31.95 21.43 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.488 1.118 . . . . 0.0 109.575 -179.993 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 8' ' ' ALA . . . . . 0.946 ' HB3' ' O ' ' A' ' 4' ' ' TRP . . . -81.38 -8.77 59.79 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.473 1.108 . . . . 0.0 109.297 -179.974 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 9' ' ' LYS . . . . . 0.597 ' O ' ' CD1' ' A' ' 12' ' ' TYR . 0.8 OUTLIER -102.25 -42.63 5.96 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.458 1.099 . . . . 0.0 109.295 -179.964 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 10' ' ' ALA . . . . . 0.617 ' O ' HG23 ' A' ' 13' ' ' ILE . . . -90.57 -35.12 15.22 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.537 1.148 . . . . 0.0 109.302 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 11' ' ' GLY . . . . . 0.433 ' N ' ' O ' ' A' ' 7' ' ' HIS . . . -81.75 8.73 58.72 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.507 1.13 . . . . 0.0 111.02 -179.971 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 12' ' ' TYR . . . . . 0.597 ' CD1' ' O ' ' A' ' 9' ' ' LYS . 0.1 OUTLIER -87.94 22.14 2.46 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.486 0.757 . . . . 0.0 111.0 179.97 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 13' ' ' ILE . . . . . 0.648 ' H ' HD13 ' A' ' 13' ' ' ILE . 0.2 OUTLIER -92.32 6.29 5.94 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.527 1.142 . . . . 0.0 109.273 179.986 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 14' ' ' VAL . . . . . . . . . . . . . 61.3 t -79.72 -25.81 12.28 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.5 1.125 . . . . 0.0 109.282 -179.973 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 15' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -114.63 -17.2 11.72 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.43 1.081 . . . . 0.0 109.606 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.326 -0.455 0 O-C-N 124.509 1.13 . . . . 0.0 107.965 -179.942 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 3' ' ' TYR . . . . . 0.461 ' CE2' ' CE1' ' A' ' 7' ' ' HIS . 18.7 t80 . . . . . 0 N--CA 1.453 -0.321 0 CA-C-O 120.546 0.212 . . . . 0.0 110.993 . . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 4' ' ' TRP . . . . . 0.955 ' O ' ' HB3' ' A' ' 8' ' ' ALA . 39.3 m95 -95.91 -36.85 10.94 Favored 'General case' 0 C--N 1.325 -0.458 0 N-CA-C 107.99 -1.115 . . . . 0.0 107.99 -179.99 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 5' ' ' LEU . . . . . 0.511 ' N ' HD13 ' A' ' 5' ' ' LEU . 0.2 OUTLIER -91.38 29.65 1.42 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.534 1.146 . . . . 0.0 109.312 179.986 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -146.09 -47.15 0.2 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.475 1.109 . . . . 0.0 109.308 179.977 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 7' ' ' HIS . . . . . 0.461 ' CE1' ' CE2' ' A' ' 3' ' ' TYR . 22.6 m170 -89.13 -36.36 15.75 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.521 1.138 . . . . 0.0 109.594 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 8' ' ' ALA . . . . . 0.955 ' HB3' ' O ' ' A' ' 4' ' ' TRP . . . -77.95 -10.03 59.39 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.559 1.162 . . . . 0.0 109.289 -179.943 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 9' ' ' LYS . . . . . 0.599 ' O ' ' CD1' ' A' ' 12' ' ' TYR . 0.0 OUTLIER -100.64 -49.12 4.29 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.533 1.146 . . . . 0.0 109.32 179.94 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -82.21 -34.71 28.82 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.442 1.089 . . . . 0.0 109.298 -179.983 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 11' ' ' GLY . . . . . 0.511 ' O ' HG22 ' A' ' 14' ' ' VAL . . . -82.95 10.49 57.54 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.491 1.119 . . . . 0.0 110.993 -179.993 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 12' ' ' TYR . . . . . 0.599 ' CD1' ' O ' ' A' ' 9' ' ' LYS . 0.0 OUTLIER -88.86 29.6 1.01 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.5 0.765 . . . . 0.0 110.988 -179.968 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 13' ' ' ILE . . . . . 0.853 HD12 ' N ' ' A' ' 14' ' ' VAL . 1.3 pp -103.79 -14.99 8.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.545 1.153 . . . . 0.0 109.293 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 14' ' ' VAL . . . . . 0.853 ' N ' HD12 ' A' ' 13' ' ' ILE . 2.6 m -64.67 -32.97 60.17 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.524 1.14 . . . . 0.0 109.326 -179.99 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 15' ' ' HIS . . . . . 0.506 ' CE1' HG23 ' A' ' 14' ' ' VAL . 0.0 OUTLIER -96.43 -24.82 15.94 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.468 1.105 . . . . 0.0 109.595 179.989 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 16' ' ' TRP . . . . . 0.725 ' HD1' HG22 ' A' ' 13' ' ' ILE . 0.6 OUTLIER . . . . . 0 C--N 1.325 -0.463 0 N-CA-C 107.986 -1.116 . . . . 0.0 107.986 179.981 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 3' ' ' TYR . . . . . 0.51 ' CZ ' ' CE1' ' A' ' 7' ' ' HIS . 17.8 t80 . . . . . 0 N--CA 1.453 -0.304 0 CA-C-O 120.458 0.17 . . . . 0.0 111.015 . . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 4' ' ' TRP . . . . . 0.972 ' O ' ' HB3' ' A' ' 8' ' ' ALA . 35.2 m95 -93.71 -37.86 11.59 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.563 1.165 . . . . 0.0 107.992 179.954 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 5' ' ' LEU . . . . . 0.584 ' N ' HD13 ' A' ' 5' ' ' LEU . 0.2 OUTLIER -91.34 26.96 2.07 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.499 1.124 . . . . 0.0 109.294 -179.991 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -140.74 -47.28 0.41 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.497 1.123 . . . . 0.0 109.277 179.979 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 7' ' ' HIS . . . . . 0.51 ' CE1' ' CZ ' ' A' ' 3' ' ' TYR . 23.1 m170 -91.77 -38.51 12.33 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.519 1.137 . . . . 0.0 109.595 -179.998 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 8' ' ' ALA . . . . . 0.972 ' HB3' ' O ' ' A' ' 4' ' ' TRP . . . -76.89 -10.19 59.2 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.503 1.127 . . . . 0.0 109.295 -179.986 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 9' ' ' LYS . . . . . 0.593 ' O ' ' CD1' ' A' ' 12' ' ' TYR . 18.8 tttt -100.18 -50.51 3.94 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.462 1.101 . . . . 0.0 109.288 179.985 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -80.09 -34.88 37.62 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.465 1.103 . . . . 0.0 109.319 179.969 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 11' ' ' GLY . . . . . 0.425 ' N ' ' O ' ' A' ' 7' ' ' HIS . . . -83.85 11.91 55.05 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.471 1.107 . . . . 0.0 111.015 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 12' ' ' TYR . . . . . 0.593 ' CD1' ' O ' ' A' ' 9' ' ' LYS . 0.1 OUTLIER -88.24 21.66 2.74 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.479 0.752 . . . . 0.0 110.982 -179.982 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 13' ' ' ILE . . . . . 0.73 HG22 ' HD1' ' A' ' 16' ' ' TRP . 1.1 pp -100.06 -2.19 9.76 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.513 1.133 . . . . 0.0 109.292 -179.992 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 14' ' ' VAL . . . . . 0.697 ' N ' HD12 ' A' ' 13' ' ' ILE . 39.7 t -77.45 -20.99 14.09 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.48 1.112 . . . . 0.0 109.312 -179.988 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 15' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -113.5 -15.39 12.58 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.495 1.122 . . . . 0.0 109.597 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 16' ' ' TRP . . . . . 0.73 ' HD1' HG22 ' A' ' 13' ' ' ILE . 0.5 OUTLIER . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.487 1.117 . . . . 0.0 108.039 179.97 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 3' ' ' TYR . . . . . 0.643 ' CE2' ' CE1' ' A' ' 7' ' ' HIS . 22.4 t80 . . . . . 0 N--CA 1.453 -0.282 0 CA-C-O 120.474 0.178 . . . . 0.0 110.958 . . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 4' ' ' TRP . . . . . 0.956 ' O ' ' HB3' ' A' ' 8' ' ' ALA . 29.5 m95 -97.12 -36.04 10.6 Favored 'General case' 0 C--N 1.325 -0.48 0 N-CA-C 107.928 -1.138 . . . . 0.0 107.928 -179.964 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 5' ' ' LEU . . . . . 0.55 ' N ' HD13 ' A' ' 5' ' ' LEU . 0.2 OUTLIER -91.63 28.94 1.61 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.535 1.147 . . . . 0.0 109.336 -179.979 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -144.48 -47.18 0.25 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.497 1.123 . . . . 0.0 109.288 -179.983 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 7' ' ' HIS . . . . . 0.643 ' CE1' ' CE2' ' A' ' 3' ' ' TYR . 22.7 m170 -88.89 -36.79 15.76 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.496 1.122 . . . . 0.0 109.614 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 8' ' ' ALA . . . . . 0.956 ' HB3' ' O ' ' A' ' 4' ' ' TRP . . . -77.01 -10.64 59.5 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.469 1.105 . . . . 0.0 109.345 179.962 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 9' ' ' LYS . . . . . 0.598 ' O ' ' CD1' ' A' ' 12' ' ' TYR . 0.6 OUTLIER -100.09 -50.69 3.9 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.51 1.131 . . . . 0.0 109.273 -179.971 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -80.31 -34.77 36.51 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.53 1.144 . . . . 0.0 109.28 -179.939 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 11' ' ' GLY . . . . . 0.428 ' N ' ' O ' ' A' ' 7' ' ' HIS . . . -83.49 11.33 56.3 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.523 1.14 . . . . 0.0 110.969 -179.966 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 12' ' ' TYR . . . . . 0.598 ' CD1' ' O ' ' A' ' 9' ' ' LYS . 0.0 OUTLIER -88.16 21.45 2.78 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.519 0.776 . . . . 0.0 110.978 179.995 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 13' ' ' ILE . . . . . 0.728 HG22 ' HD1' ' A' ' 16' ' ' TRP . 1.1 pp -99.64 -2.31 9.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.488 1.118 . . . . 0.0 109.292 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 14' ' ' VAL . . . . . 0.702 ' N ' HD12 ' A' ' 13' ' ' ILE . 98.9 t -77.26 -21.25 14.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.54 1.15 . . . . 0.0 109.271 -179.973 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 15' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -113.13 -15.74 12.72 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.463 1.102 . . . . 0.0 109.563 -179.971 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 16' ' ' TRP . . . . . 0.728 ' HD1' HG22 ' A' ' 13' ' ' ILE . 0.5 OUTLIER . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.47 1.107 . . . . 0.0 108.032 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 3' ' ' TYR . . . . . 0.584 ' CE2' ' CE1' ' A' ' 7' ' ' HIS . 16.8 t80 . . . . . 0 N--CA 1.453 -0.291 0 CA-C-O 120.489 0.185 . . . . 0.0 111.022 . . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 4' ' ' TRP . . . . . 0.975 ' O ' ' HB3' ' A' ' 8' ' ' ALA . 38.2 m95 -100.83 -37.72 8.57 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.495 1.122 . . . . 0.0 108.0 179.976 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 5' ' ' LEU . . . . . 0.588 ' N ' HD13 ' A' ' 5' ' ' LEU . 0.2 OUTLIER -91.21 26.8 2.08 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.456 1.097 . . . . 0.0 109.346 -179.995 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -142.66 -47.39 0.33 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.432 1.082 . . . . 0.0 109.311 -179.967 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 7' ' ' HIS . . . . . 0.584 ' CE1' ' CE2' ' A' ' 3' ' ' TYR . 22.6 m170 -90.07 -37.96 13.9 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.512 1.133 . . . . 0.0 109.625 179.942 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 8' ' ' ALA . . . . . 0.975 ' HB3' ' O ' ' A' ' 4' ' ' TRP . . . -77.44 -9.83 59.11 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.553 1.158 . . . . 0.0 109.314 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 9' ' ' LYS . . . . . 0.581 ' O ' ' CD1' ' A' ' 12' ' ' TYR . 6.0 tttt -100.6 -48.82 4.39 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.506 1.128 . . . . 0.0 109.275 -179.96 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -81.73 -35.01 30.2 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.478 1.111 . . . . 0.0 109.326 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 11' ' ' GLY . . . . . 0.423 ' N ' ' O ' ' A' ' 7' ' ' HIS . . . -83.6 11.66 55.25 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.528 1.142 . . . . 0.0 110.993 179.995 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 12' ' ' TYR . . . . . 0.592 ' C ' ' CD1' ' A' ' 12' ' ' TYR . 0.0 OUTLIER -88.9 27.22 1.37 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.485 0.756 . . . . 0.0 110.983 179.977 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 13' ' ' ILE . . . . . 0.88 HD12 ' N ' ' A' ' 14' ' ' VAL . 1.6 pp -110.16 -17.9 7.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.512 1.133 . . . . 0.0 109.301 179.984 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 14' ' ' VAL . . . . . 0.88 ' N ' HD12 ' A' ' 13' ' ' ILE . 91.2 t -71.38 -15.22 18.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.489 1.118 . . . . 0.0 109.349 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 15' ' ' HIS . . . . . 0.481 ' CD2' ' HA ' ' A' ' 12' ' ' TYR . 0.0 OUTLIER -114.29 -15.55 12.14 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.557 1.16 . . . . 0.0 109.595 179.982 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 16' ' ' TRP . . . . . 0.742 ' HD1' HG22 ' A' ' 13' ' ' ILE . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.463 0 N-CA-C 107.995 -1.113 . . . . 0.0 107.995 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 3' ' ' TYR . . . . . 0.499 ' CZ ' ' ND1' ' A' ' 7' ' ' HIS . 18.6 t80 . . . . . 0 N--CA 1.454 -0.266 0 CA-C-O 120.541 0.21 . . . . 0.0 111.037 . . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 4' ' ' TRP . . . . . 0.981 ' O ' ' HB3' ' A' ' 8' ' ' ALA . 39.5 m95 -93.36 -38.42 11.49 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.493 1.121 . . . . 0.0 108.053 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 5' ' ' LEU . . . . . 0.627 ' N ' HD13 ' A' ' 5' ' ' LEU . 0.2 OUTLIER -91.11 26.27 2.21 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.457 1.098 . . . . 0.0 109.261 179.996 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -139.88 -46.84 0.44 Allowed 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.496 1.122 . . . . 0.0 109.272 -179.955 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 7' ' ' HIS . . . . . 0.499 ' ND1' ' CZ ' ' A' ' 3' ' ' TYR . 22.9 m170 -93.29 -38.89 11.27 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.507 1.129 . . . . 0.0 109.618 179.99 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 8' ' ' ALA . . . . . 0.981 ' HB3' ' O ' ' A' ' 4' ' ' TRP . . . -76.34 -8.63 57.52 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.513 1.133 . . . . 0.0 109.277 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 9' ' ' LYS . . . . . 0.6 ' O ' ' CD1' ' A' ' 12' ' ' TYR . 0.0 OUTLIER -99.96 -46.66 5.28 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.549 1.155 . . . . 0.0 109.339 179.992 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 10' ' ' ALA . . . . . 0.517 ' N ' ' CD ' ' A' ' 9' ' ' LYS . . . -79.33 -37.03 38.52 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.49 1.119 . . . . 0.0 109.273 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -84.73 13.62 51.89 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.511 1.132 . . . . 0.0 111.081 179.939 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 12' ' ' TYR . . . . . 0.6 ' CD1' ' O ' ' A' ' 9' ' ' LYS . 0.1 OUTLIER -87.18 17.66 4.16 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.471 0.748 . . . . 0.0 111.03 179.999 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 13' ' ' ILE . . . . . 0.576 ' H ' HD13 ' A' ' 13' ' ' ILE . 0.2 OUTLIER -86.1 -20.27 8.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.48 1.113 . . . . 0.0 109.302 179.986 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 14' ' ' VAL . . . . . . . . . . . . . 42.0 t -57.76 -17.71 8.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.534 1.146 . . . . 0.0 109.299 -179.994 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 15' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -118.08 -38.65 3.18 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.502 1.126 . . . . 0.0 109.614 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.485 0 N-CA-C 107.992 -1.114 . . . . 0.0 107.992 179.991 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 3' ' ' TYR . . . . . . . . . . . . . 12.2 t80 . . . . . 0 N--CA 1.453 -0.315 0 CA-C-O 120.513 0.197 . . . . 0.0 111.039 . . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 4' ' ' TRP . . . . . 0.965 ' O ' ' HB3' ' A' ' 8' ' ' ALA . 45.6 m95 -89.77 -38.65 13.66 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.491 1.119 . . . . 0.0 108.013 179.957 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 5' ' ' LEU . . . . . 0.606 ' N ' HD13 ' A' ' 5' ' ' LEU . 0.2 OUTLIER -91.37 27.03 2.05 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.454 1.096 . . . . 0.0 109.299 -179.971 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -142.71 -46.78 0.32 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.454 1.096 . . . . 0.0 109.309 179.98 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 22.5 m170 -92.33 -35.91 13.48 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.435 1.085 . . . . 0.0 109.553 179.992 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 8' ' ' ALA . . . . . 0.965 ' HB3' ' O ' ' A' ' 4' ' ' TRP . . . -80.93 -7.9 59.62 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.491 1.119 . . . . 0.0 109.291 -179.978 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 9' ' ' LYS . . . . . 0.58 ' O ' ' CD1' ' A' ' 12' ' ' TYR . 0.0 OUTLIER -99.99 -46.87 5.2 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.478 1.111 . . . . 0.0 109.313 179.992 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 10' ' ' ALA . . . . . 0.533 ' N ' ' CD ' ' A' ' 9' ' ' LYS . . . -79.25 -37.02 39.0 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.553 1.158 . . . . 0.0 109.281 179.984 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -84.96 14.81 46.9 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.499 1.124 . . . . 0.0 111.028 179.98 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 12' ' ' TYR . . . . . 0.58 ' CD1' ' O ' ' A' ' 9' ' ' LYS . 0.1 OUTLIER -88.85 25.0 1.88 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.457 0.739 . . . . 0.0 111.003 -179.986 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 13' ' ' ILE . . . . . 0.423 HG23 ' O ' ' A' ' 10' ' ' ALA . 0.0 OUTLIER -90.54 8.97 3.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.488 1.118 . . . . 0.0 109.303 179.996 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 14' ' ' VAL . . . . . . . . . . . . . 73.7 t -78.95 -28.04 13.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.513 1.133 . . . . 0.0 109.29 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 15' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -114.62 -18.3 11.46 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.496 1.123 . . . . 0.0 109.613 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.326 -0.444 0 O-C-N 124.491 1.119 . . . . 0.0 108.005 -179.996 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 3' ' ' TYR . . . . . 0.628 ' CZ ' ' CE1' ' A' ' 7' ' ' HIS . 21.5 t80 . . . . . 0 N--CA 1.453 -0.298 0 CA-C-O 120.493 0.187 . . . . 0.0 110.97 . . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 4' ' ' TRP . . . . . 0.969 ' O ' ' HB3' ' A' ' 8' ' ' ALA . 31.4 m95 -87.03 -37.47 17.45 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.504 1.128 . . . . 0.0 108.002 179.969 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 5' ' ' LEU . . . . . 0.498 ' N ' HD13 ' A' ' 5' ' ' LEU . 0.2 OUTLIER -92.05 27.6 2.1 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.532 1.145 . . . . 0.0 109.308 179.992 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -138.74 -46.77 0.49 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.52 1.138 . . . . 0.0 109.286 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 7' ' ' HIS . . . . . 0.628 ' CE1' ' CZ ' ' A' ' 3' ' ' TYR . 24.5 m170 -92.08 -40.71 10.91 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.475 1.11 . . . . 0.0 109.608 179.982 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 8' ' ' ALA . . . . . 0.969 ' HB3' ' O ' ' A' ' 4' ' ' TRP . . . -71.56 -8.17 52.31 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.569 1.168 . . . . 0.0 109.267 -179.952 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 9' ' ' LYS . . . . . 0.586 ' O ' ' CD1' ' A' ' 12' ' ' TYR . 0.1 OUTLIER -99.43 -48.91 4.61 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.505 1.128 . . . . 0.0 109.321 179.988 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 10' ' ' ALA . . . . . 0.469 ' O ' HG23 ' A' ' 13' ' ' ILE . . . -76.9 -37.0 56.25 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.502 1.127 . . . . 0.0 109.31 179.994 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 11' ' ' GLY . . . . . 0.413 ' N ' ' O ' ' A' ' 7' ' ' HIS . . . -85.18 14.44 49.78 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.471 1.107 . . . . 0.0 110.975 -179.985 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 12' ' ' TYR . . . . . 0.59 ' CD1' ' C ' ' A' ' 12' ' ' TYR . 0.0 OUTLIER -87.5 17.65 4.42 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.512 0.772 . . . . 0.0 110.978 -179.991 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 13' ' ' ILE . . . . . 0.537 ' H ' HD13 ' A' ' 13' ' ' ILE . 0.2 OUTLIER -85.83 -20.89 7.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.462 1.101 . . . . 0.0 109.289 -179.992 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 14' ' ' VAL . . . . . . . . . . . . . 73.9 t -56.89 -18.19 6.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.494 1.122 . . . . 0.0 109.324 179.963 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 15' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -117.72 -38.59 3.25 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.472 1.107 . . . . 0.0 109.574 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.518 1.136 . . . . 0.0 107.973 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 3' ' ' TYR . . . . . 0.473 ' CE2' ' CE1' ' A' ' 7' ' ' HIS . 16.0 t80 . . . . . 0 N--CA 1.453 -0.31 0 CA-C-O 120.527 0.203 . . . . 0.0 111.015 . . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 4' ' ' TRP . . . . . 0.97 ' O ' ' HB3' ' A' ' 8' ' ' ALA . 40.5 m95 -97.71 -38.37 9.52 Favored 'General case' 0 C--N 1.325 -0.499 0 N-CA-C 107.984 -1.117 . . . . 0.0 107.984 -179.97 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 5' ' ' LEU . . . . . 0.606 ' N ' HD13 ' A' ' 5' ' ' LEU . 0.2 OUTLIER -91.15 26.35 2.2 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.479 1.112 . . . . 0.0 109.306 -179.985 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -140.85 -47.42 0.41 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.544 1.153 . . . . 0.0 109.292 -179.982 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 7' ' ' HIS . . . . . 0.473 ' CE1' ' CE2' ' A' ' 3' ' ' TYR . 22.6 m170 -91.61 -38.82 12.23 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.505 1.128 . . . . 0.0 109.596 179.978 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 8' ' ' ALA . . . . . 0.97 ' HB3' ' O ' ' A' ' 4' ' ' TRP . . . -76.69 -10.09 59.13 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.475 1.109 . . . . 0.0 109.256 -179.988 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 9' ' ' LYS . . . . . 0.59 ' O ' ' CD1' ' A' ' 12' ' ' TYR . 0.0 OUTLIER -100.24 -49.8 4.15 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.516 1.135 . . . . 0.0 109.305 -179.987 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -80.24 -35.04 36.67 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.468 1.105 . . . . 0.0 109.302 179.977 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 11' ' ' GLY . . . . . 0.613 ' O ' HG22 ' A' ' 14' ' ' VAL . . . -84.05 12.49 53.72 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.5 1.125 . . . . 0.0 110.985 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 12' ' ' TYR . . . . . 0.59 ' CD1' ' O ' ' A' ' 9' ' ' LYS . 0.0 OUTLIER -89.09 25.57 1.81 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.507 0.769 . . . . 0.0 110.994 179.994 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 13' ' ' ILE . . . . . 0.477 HG12 ' N ' ' A' ' 14' ' ' VAL . 0.1 OUTLIER -100.87 -30.54 3.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.486 1.116 . . . . 0.0 109.278 -179.952 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 14' ' ' VAL . . . . . 0.613 HG22 ' O ' ' A' ' 11' ' ' GLY . 0.5 OUTLIER -48.91 -30.27 3.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.501 1.125 . . . . 0.0 109.279 -179.981 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 15' ' ' HIS . . . . . 0.611 ' CE1' HG23 ' A' ' 14' ' ' VAL . 0.0 OUTLIER -98.5 -38.49 9.16 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.539 1.149 . . . . 0.0 109.612 -179.995 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.5 1.125 . . . . 0.0 108.0 179.96 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 1' ' ' ILE . . . . . . . . . . . . . 85.0 mt . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 109.307 -0.627 . . . . 0.0 109.307 . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 2' ' ' ASN . . . . . 0.588 ' CG ' HD23 ' A' ' 5' ' ' LEU . 1.4 m120 170.93 147.1 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.492 1.12 . . . . 0.0 109.34 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 3' ' ' TYR . . . . . 0.593 ' CE2' ' CE1' ' A' ' 7' ' ' HIS . 26.9 t80 -114.49 -20.78 10.63 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.519 1.137 . . . . 0.0 110.966 -179.971 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 4' ' ' TRP . . . . . 0.919 ' O ' ' HB3' ' A' ' 8' ' ' ALA . 20.1 m95 -91.96 -33.64 14.78 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.519 1.137 . . . . 0.0 107.956 -179.94 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 5' ' ' LEU . . . . . 0.588 HD23 ' CG ' ' A' ' 2' ' ' ASN . 0.2 OUTLIER -91.87 29.85 1.5 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.484 1.115 . . . . 0.0 109.335 180.0 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -145.77 -47.11 0.21 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.513 1.133 . . . . 0.0 109.319 179.985 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 7' ' ' HIS . . . . . 0.593 ' CE1' ' CE2' ' A' ' 3' ' ' TYR . 22.9 m170 -86.29 -36.08 19.54 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.491 1.12 . . . . 0.0 109.592 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 8' ' ' ALA . . . . . 0.919 ' HB3' ' O ' ' A' ' 4' ' ' TRP . . . -75.22 -9.77 58.85 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.5 1.125 . . . . 0.0 109.302 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 9' ' ' LYS . . . . . 0.574 ' O ' ' CD1' ' A' ' 12' ' ' TYR . 0.1 OUTLIER -99.84 -50.56 3.98 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.487 1.117 . . . . 0.0 109.282 -179.987 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 10' ' ' ALA . . . . . 0.446 ' O ' HG23 ' A' ' 13' ' ' ILE . . . -78.37 -35.06 47.82 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.48 1.112 . . . . 0.0 109.29 -179.961 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 11' ' ' GLY . . . . . 0.445 ' N ' ' O ' ' A' ' 7' ' ' HIS . . . -85.72 14.48 51.82 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.462 1.101 . . . . 0.0 110.997 179.98 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 12' ' ' TYR . . . . . 0.597 ' C ' ' CD1' ' A' ' 12' ' ' TYR . 0.0 OUTLIER -88.58 22.28 2.65 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.484 0.756 . . . . 0.0 111.011 179.987 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 13' ' ' ILE . . . . . 0.446 HG23 ' O ' ' A' ' 10' ' ' ALA . 0.0 OUTLIER -96.16 10.72 5.22 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.489 1.118 . . . . 0.0 109.282 -179.975 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 14' ' ' VAL . . . . . . . . . . . . . 92.9 t -80.02 -27.5 12.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.499 1.125 . . . . 0.0 109.316 -179.995 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 15' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -114.23 -18.37 11.63 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.503 1.127 . . . . 0.0 109.596 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 16' ' ' TRP . . . . . 0.735 ' NE1' HG22 ' A' ' 17' ' ' THR . 0.4 OUTLIER -80.31 -79.58 0.15 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.531 1.144 . . . . 0.0 108.018 179.988 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 17' ' ' THR . . . . . 0.735 HG22 ' NE1' ' A' ' 16' ' ' TRP . 0.6 OUTLIER -157.53 162.96 38.84 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.498 1.124 . . . . 0.0 110.391 179.989 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 18' ' ' ALA . . . . . 0.423 ' HB2' ' O ' ' A' ' 17' ' ' THR . . . . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.484 1.115 . . . . 0.0 109.332 179.992 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 1' ' ' ILE . . . . . . . . . . . . . 9.2 mt . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.294 -0.632 . . . . 0.0 109.294 . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 2' ' ' ASN . . . . . 0.604 ' CG ' HD23 ' A' ' 5' ' ' LEU . 11.5 m-20 176.0 146.01 0.08 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.439 1.087 . . . . 0.0 109.312 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 3' ' ' TYR . . . . . . . . . . . . . 11.9 t80 -114.25 -22.26 10.03 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.523 1.139 . . . . 0.0 110.979 179.998 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 4' ' ' TRP . . . . . 0.946 ' O ' ' HB3' ' A' ' 8' ' ' ALA . 23.3 m95 -93.44 -34.17 13.53 Favored 'General case' 0 C--N 1.324 -0.506 0 N-CA-C 108.013 -1.106 . . . . 0.0 108.013 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 5' ' ' LEU . . . . . 0.604 HD23 ' CG ' ' A' ' 2' ' ' ASN . 0.2 OUTLIER -91.74 30.65 1.32 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.476 1.11 . . . . 0.0 109.317 179.964 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -148.79 -46.92 0.15 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.483 1.115 . . . . 0.0 109.301 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 7' ' ' HIS . . . . . 0.433 ' O ' ' N ' ' A' ' 11' ' ' GLY . 23.5 m170 -86.22 -31.95 21.43 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.488 1.118 . . . . 0.0 109.575 -179.993 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 8' ' ' ALA . . . . . 0.946 ' HB3' ' O ' ' A' ' 4' ' ' TRP . . . -81.38 -8.77 59.79 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.473 1.108 . . . . 0.0 109.297 -179.974 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 9' ' ' LYS . . . . . 0.597 ' O ' ' CD1' ' A' ' 12' ' ' TYR . 0.8 OUTLIER -102.25 -42.63 5.96 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.458 1.099 . . . . 0.0 109.295 -179.964 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 10' ' ' ALA . . . . . 0.617 ' O ' HG23 ' A' ' 13' ' ' ILE . . . -90.57 -35.12 15.22 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.537 1.148 . . . . 0.0 109.302 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 11' ' ' GLY . . . . . 0.433 ' N ' ' O ' ' A' ' 7' ' ' HIS . . . -81.75 8.73 58.72 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.507 1.13 . . . . 0.0 111.02 -179.971 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 12' ' ' TYR . . . . . 0.597 ' CD1' ' O ' ' A' ' 9' ' ' LYS . 0.1 OUTLIER -87.94 22.14 2.46 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.486 0.757 . . . . 0.0 111.0 179.97 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 13' ' ' ILE . . . . . 0.648 ' H ' HD13 ' A' ' 13' ' ' ILE . 0.2 OUTLIER -92.32 6.29 5.94 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.527 1.142 . . . . 0.0 109.273 179.986 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 14' ' ' VAL . . . . . . . . . . . . . 61.3 t -79.72 -25.81 12.28 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.5 1.125 . . . . 0.0 109.282 -179.973 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 15' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -114.63 -17.2 11.72 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.43 1.081 . . . . 0.0 109.606 -179.981 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 16' ' ' TRP . . . . . 0.809 ' NE1' HG22 ' A' ' 17' ' ' THR . 0.4 OUTLIER -83.31 -79.63 0.19 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.509 1.13 . . . . 0.0 107.965 -179.942 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 17' ' ' THR . . . . . 0.809 HG22 ' NE1' ' A' ' 16' ' ' TRP . 0.7 OUTLIER -153.64 156.36 37.78 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.52 1.138 . . . . 0.0 110.362 -179.989 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 18' ' ' ALA . . . . . 0.508 ' HB2' ' O ' ' A' ' 17' ' ' THR . . . . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.473 1.108 . . . . 0.0 109.3 179.952 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 1' ' ' ILE . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 109.277 -0.638 . . . . 0.0 109.277 . . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 2' ' ' ASN . . . . . 0.52 ' CB ' HD22 ' A' ' 5' ' ' LEU . 1.8 m120 -155.96 147.97 23.27 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.542 1.151 . . . . 0.0 109.272 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 3' ' ' TYR . . . . . 0.461 ' CE2' ' CE1' ' A' ' 7' ' ' HIS . 18.7 t80 -67.83 -16.03 63.91 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.44 1.088 . . . . 0.0 110.993 -179.954 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 4' ' ' TRP . . . . . 0.955 ' O ' ' HB3' ' A' ' 8' ' ' ALA . 39.3 m95 -95.91 -36.85 10.94 Favored 'General case' 0 C--N 1.325 -0.458 0 N-CA-C 107.99 -1.115 . . . . 0.0 107.99 -179.99 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 5' ' ' LEU . . . . . 0.52 HD22 ' CB ' ' A' ' 2' ' ' ASN . 0.2 OUTLIER -91.38 29.65 1.42 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.534 1.146 . . . . 0.0 109.312 179.986 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -146.09 -47.15 0.2 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.475 1.109 . . . . 0.0 109.308 179.977 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 7' ' ' HIS . . . . . 0.461 ' CE1' ' CE2' ' A' ' 3' ' ' TYR . 22.6 m170 -89.13 -36.36 15.75 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.521 1.138 . . . . 0.0 109.594 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 8' ' ' ALA . . . . . 0.955 ' HB3' ' O ' ' A' ' 4' ' ' TRP . . . -77.95 -10.03 59.39 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.559 1.162 . . . . 0.0 109.289 -179.943 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 9' ' ' LYS . . . . . 0.599 ' O ' ' CD1' ' A' ' 12' ' ' TYR . 0.0 OUTLIER -100.64 -49.12 4.29 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.533 1.146 . . . . 0.0 109.32 179.94 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -82.21 -34.71 28.82 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.442 1.089 . . . . 0.0 109.298 -179.983 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 11' ' ' GLY . . . . . 0.511 ' O ' HG22 ' A' ' 14' ' ' VAL . . . -82.95 10.49 57.54 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.491 1.119 . . . . 0.0 110.993 -179.993 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 12' ' ' TYR . . . . . 0.599 ' CD1' ' O ' ' A' ' 9' ' ' LYS . 0.0 OUTLIER -88.86 29.6 1.01 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.5 0.765 . . . . 0.0 110.988 -179.968 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 13' ' ' ILE . . . . . 0.853 HD12 ' N ' ' A' ' 14' ' ' VAL . 1.3 pp -103.79 -14.99 8.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.545 1.153 . . . . 0.0 109.293 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 14' ' ' VAL . . . . . 0.853 ' N ' HD12 ' A' ' 13' ' ' ILE . 2.6 m -64.67 -32.97 60.17 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.524 1.14 . . . . 0.0 109.326 -179.99 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 15' ' ' HIS . . . . . 0.506 ' CE1' HG23 ' A' ' 14' ' ' VAL . 0.0 OUTLIER -96.43 -24.82 15.94 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.468 1.105 . . . . 0.0 109.595 179.989 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 16' ' ' TRP . . . . . 0.725 ' HD1' HG22 ' A' ' 13' ' ' ILE . 0.6 OUTLIER -91.65 -80.88 0.34 Allowed 'General case' 0 C--N 1.325 -0.463 0 N-CA-C 107.986 -1.116 . . . . 0.0 107.986 179.981 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 17' ' ' THR . . . . . 0.672 ' N ' ' CG ' ' A' ' 16' ' ' TRP . 0.3 OUTLIER 171.57 157.77 0.09 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.498 1.124 . . . . 0.0 110.372 179.979 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 18' ' ' ALA . . . . . 0.752 ' HB2' ' HB ' ' A' ' 13' ' ' ILE . . . . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.466 1.104 . . . . 0.0 109.329 -179.995 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 1' ' ' ILE . . . . . 0.6 HG22 ' N ' ' A' ' 2' ' ' ASN . 4.1 mt . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 109.335 -0.617 . . . . 0.0 109.335 . . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 2' ' ' ASN . . . . . 0.667 ' CG ' HD22 ' A' ' 5' ' ' LEU . 2.2 t-20 -157.82 149.43 21.73 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.514 1.134 . . . . 0.0 109.301 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 3' ' ' TYR . . . . . 0.51 ' CZ ' ' CE1' ' A' ' 7' ' ' HIS . 17.8 t80 -93.22 -14.43 27.1 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.526 1.141 . . . . 0.0 111.015 179.977 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 4' ' ' TRP . . . . . 0.972 ' O ' ' HB3' ' A' ' 8' ' ' ALA . 35.2 m95 -93.71 -37.86 11.59 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.563 1.165 . . . . 0.0 107.992 179.954 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 5' ' ' LEU . . . . . 0.667 HD22 ' CG ' ' A' ' 2' ' ' ASN . 0.2 OUTLIER -91.34 26.96 2.07 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.499 1.124 . . . . 0.0 109.294 -179.991 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -140.74 -47.28 0.41 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.497 1.123 . . . . 0.0 109.277 179.979 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 7' ' ' HIS . . . . . 0.51 ' CE1' ' CZ ' ' A' ' 3' ' ' TYR . 23.1 m170 -91.77 -38.51 12.33 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.519 1.137 . . . . 0.0 109.595 -179.998 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 8' ' ' ALA . . . . . 0.972 ' HB3' ' O ' ' A' ' 4' ' ' TRP . . . -76.89 -10.19 59.2 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.503 1.127 . . . . 0.0 109.295 -179.986 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 9' ' ' LYS . . . . . 0.593 ' O ' ' CD1' ' A' ' 12' ' ' TYR . 18.8 tttt -100.18 -50.51 3.94 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.462 1.101 . . . . 0.0 109.288 179.985 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -80.09 -34.88 37.62 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.465 1.103 . . . . 0.0 109.319 179.969 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 11' ' ' GLY . . . . . 0.425 ' N ' ' O ' ' A' ' 7' ' ' HIS . . . -83.85 11.91 55.05 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.471 1.107 . . . . 0.0 111.015 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 12' ' ' TYR . . . . . 0.593 ' CD1' ' O ' ' A' ' 9' ' ' LYS . 0.1 OUTLIER -88.24 21.66 2.74 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.479 0.752 . . . . 0.0 110.982 -179.982 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 13' ' ' ILE . . . . . 0.73 HG22 ' HD1' ' A' ' 16' ' ' TRP . 1.1 pp -100.06 -2.19 9.76 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.513 1.133 . . . . 0.0 109.292 -179.992 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 14' ' ' VAL . . . . . 0.697 ' N ' HD12 ' A' ' 13' ' ' ILE . 39.7 t -77.45 -20.99 14.09 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.48 1.112 . . . . 0.0 109.312 -179.988 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 15' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -113.5 -15.39 12.58 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.495 1.122 . . . . 0.0 109.597 -179.978 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 16' ' ' TRP . . . . . 0.73 ' HD1' HG22 ' A' ' 13' ' ' ILE . 0.5 OUTLIER -99.2 -80.76 0.46 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.487 1.117 . . . . 0.0 108.039 179.97 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 17' ' ' THR . . . . . 0.662 ' N ' ' CG ' ' A' ' 16' ' ' TRP . 0.3 OUTLIER 172.25 159.33 0.1 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.504 1.128 . . . . 0.0 110.393 179.98 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 18' ' ' ALA . . . . . 0.694 ' HB2' ' HB ' ' A' ' 13' ' ' ILE . . . . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.459 1.099 . . . . 0.0 109.322 -179.983 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 1' ' ' ILE . . . . . . . . . . . . . 1.8 tp . . . . . 0 N--CA 1.454 -0.272 0 N-CA-C 109.33 -0.618 . . . . 0.0 109.33 . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 2' ' ' ASN . . . . . 0.52 ' CG ' HD22 ' A' ' 5' ' ' LEU . 0.5 OUTLIER 74.05 152.13 0.13 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.469 1.106 . . . . 0.0 109.331 -179.974 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 3' ' ' TYR . . . . . 0.643 ' CE2' ' CE1' ' A' ' 7' ' ' HIS . 22.4 t80 -105.61 -12.74 15.83 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.554 1.159 . . . . 0.0 110.958 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 4' ' ' TRP . . . . . 0.956 ' O ' ' HB3' ' A' ' 8' ' ' ALA . 29.5 m95 -97.12 -36.04 10.6 Favored 'General case' 0 C--N 1.325 -0.48 0 N-CA-C 107.928 -1.138 . . . . 0.0 107.928 -179.964 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 5' ' ' LEU . . . . . 0.55 ' N ' HD13 ' A' ' 5' ' ' LEU . 0.2 OUTLIER -91.63 28.94 1.61 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.535 1.147 . . . . 0.0 109.336 -179.979 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -144.48 -47.18 0.25 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.497 1.123 . . . . 0.0 109.288 -179.983 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 7' ' ' HIS . . . . . 0.643 ' CE1' ' CE2' ' A' ' 3' ' ' TYR . 22.7 m170 -88.89 -36.79 15.76 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.496 1.122 . . . . 0.0 109.614 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 8' ' ' ALA . . . . . 0.956 ' HB3' ' O ' ' A' ' 4' ' ' TRP . . . -77.01 -10.64 59.5 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.469 1.105 . . . . 0.0 109.345 179.962 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 9' ' ' LYS . . . . . 0.598 ' O ' ' CD1' ' A' ' 12' ' ' TYR . 0.6 OUTLIER -100.09 -50.69 3.9 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.51 1.131 . . . . 0.0 109.273 -179.971 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -80.31 -34.77 36.51 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.53 1.144 . . . . 0.0 109.28 -179.939 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 11' ' ' GLY . . . . . 0.428 ' N ' ' O ' ' A' ' 7' ' ' HIS . . . -83.49 11.33 56.3 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.523 1.14 . . . . 0.0 110.969 -179.966 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 12' ' ' TYR . . . . . 0.598 ' CD1' ' O ' ' A' ' 9' ' ' LYS . 0.0 OUTLIER -88.16 21.45 2.78 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.519 0.776 . . . . 0.0 110.978 179.995 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 13' ' ' ILE . . . . . 0.728 HG22 ' HD1' ' A' ' 16' ' ' TRP . 1.1 pp -99.64 -2.31 9.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.488 1.118 . . . . 0.0 109.292 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 14' ' ' VAL . . . . . 0.702 ' N ' HD12 ' A' ' 13' ' ' ILE . 98.9 t -77.26 -21.25 14.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.54 1.15 . . . . 0.0 109.271 -179.973 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 15' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -113.13 -15.74 12.72 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.463 1.102 . . . . 0.0 109.563 -179.971 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 16' ' ' TRP . . . . . 0.728 ' HD1' HG22 ' A' ' 13' ' ' ILE . 0.5 OUTLIER -98.87 -80.71 0.46 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.47 1.107 . . . . 0.0 108.032 179.999 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 17' ' ' THR . . . . . 0.667 ' N ' ' CG ' ' A' ' 16' ' ' TRP . 0.3 OUTLIER 172.27 159.31 0.1 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.485 1.116 . . . . 0.0 110.343 179.953 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 18' ' ' ALA . . . . . 0.701 ' HB2' ' HB ' ' A' ' 13' ' ' ILE . . . . . . . . 0 C--N 1.324 -0.5 0 O-C-N 124.497 1.123 . . . . 0.0 109.325 179.985 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 1' ' ' ILE . . . . . . . . . . . . . 1.8 tp . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 109.323 -0.621 . . . . 0.0 109.323 . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 2' ' ' ASN . . . . . 0.524 ' CG ' HD22 ' A' ' 5' ' ' LEU . 0.5 OUTLIER 73.76 152.63 0.13 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.478 1.112 . . . . 0.0 109.3 179.996 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 3' ' ' TYR . . . . . 0.584 ' CE2' ' CE1' ' A' ' 7' ' ' HIS . 16.8 t80 -107.7 -8.85 15.97 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.482 1.114 . . . . 0.0 111.022 179.971 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 4' ' ' TRP . . . . . 0.975 ' O ' ' HB3' ' A' ' 8' ' ' ALA . 38.2 m95 -100.83 -37.72 8.57 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.495 1.122 . . . . 0.0 108.0 179.976 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 5' ' ' LEU . . . . . 0.588 ' N ' HD13 ' A' ' 5' ' ' LEU . 0.2 OUTLIER -91.21 26.8 2.08 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.456 1.097 . . . . 0.0 109.346 -179.995 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -142.66 -47.39 0.33 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.432 1.082 . . . . 0.0 109.311 -179.967 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 7' ' ' HIS . . . . . 0.584 ' CE1' ' CE2' ' A' ' 3' ' ' TYR . 22.6 m170 -90.07 -37.96 13.9 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.512 1.133 . . . . 0.0 109.625 179.942 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 8' ' ' ALA . . . . . 0.975 ' HB3' ' O ' ' A' ' 4' ' ' TRP . . . -77.44 -9.83 59.11 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.553 1.158 . . . . 0.0 109.314 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 9' ' ' LYS . . . . . 0.581 ' O ' ' CD1' ' A' ' 12' ' ' TYR . 6.0 tttt -100.6 -48.82 4.39 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.506 1.128 . . . . 0.0 109.275 -179.96 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -81.73 -35.01 30.2 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.478 1.111 . . . . 0.0 109.326 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 11' ' ' GLY . . . . . 0.423 ' N ' ' O ' ' A' ' 7' ' ' HIS . . . -83.6 11.66 55.25 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.528 1.142 . . . . 0.0 110.993 179.995 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 12' ' ' TYR . . . . . 0.592 ' C ' ' CD1' ' A' ' 12' ' ' TYR . 0.0 OUTLIER -88.9 27.22 1.37 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.485 0.756 . . . . 0.0 110.983 179.977 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 13' ' ' ILE . . . . . 0.88 HD12 ' N ' ' A' ' 14' ' ' VAL . 1.6 pp -110.16 -17.9 7.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.512 1.133 . . . . 0.0 109.301 179.984 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 14' ' ' VAL . . . . . 0.88 ' N ' HD12 ' A' ' 13' ' ' ILE . 91.2 t -71.38 -15.22 18.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.489 1.118 . . . . 0.0 109.349 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 15' ' ' HIS . . . . . 0.481 ' CD2' ' HA ' ' A' ' 12' ' ' TYR . 0.0 OUTLIER -114.29 -15.55 12.14 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.557 1.16 . . . . 0.0 109.595 179.982 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 16' ' ' TRP . . . . . 0.818 ' NE1' HG22 ' A' ' 17' ' ' THR . 0.3 OUTLIER -96.61 -78.66 0.46 Allowed 'General case' 0 C--N 1.325 -0.463 0 N-CA-C 107.995 -1.113 . . . . 0.0 107.995 -179.997 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 17' ' ' THR . . . . . 0.818 HG22 ' NE1' ' A' ' 16' ' ' TRP . 0.7 OUTLIER -151.64 159.03 44.2 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.5 1.125 . . . . 0.0 110.402 -179.993 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 18' ' ' ALA . . . . . 0.516 ' HB2' ' O ' ' A' ' 17' ' ' THR . . . . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.489 1.118 . . . . 0.0 109.308 -179.97 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 1' ' ' ILE . . . . . . . . . . . . . 7.3 tt . . . . . 0 N--CA 1.454 -0.253 0 N-CA-C 109.318 -0.623 . . . . 0.0 109.318 . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 2' ' ' ASN . . . . . 0.452 ' CG ' ' CD2' ' A' ' 5' ' ' LEU . 1.1 m-80 172.54 152.21 0.07 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.51 1.131 . . . . 0.0 109.297 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 3' ' ' TYR . . . . . 0.499 ' CZ ' ' ND1' ' A' ' 7' ' ' HIS . 18.6 t80 -113.76 -14.36 12.56 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.55 1.156 . . . . 0.0 111.037 179.976 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 4' ' ' TRP . . . . . 0.981 ' O ' ' HB3' ' A' ' 8' ' ' ALA . 39.5 m95 -93.36 -38.42 11.49 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.493 1.121 . . . . 0.0 108.053 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 5' ' ' LEU . . . . . 0.627 ' N ' HD13 ' A' ' 5' ' ' LEU . 0.2 OUTLIER -91.11 26.27 2.21 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.457 1.098 . . . . 0.0 109.261 179.996 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -139.88 -46.84 0.44 Allowed 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.496 1.122 . . . . 0.0 109.272 -179.955 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 7' ' ' HIS . . . . . 0.499 ' ND1' ' CZ ' ' A' ' 3' ' ' TYR . 22.9 m170 -93.29 -38.89 11.27 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.507 1.129 . . . . 0.0 109.618 179.99 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 8' ' ' ALA . . . . . 0.981 ' HB3' ' O ' ' A' ' 4' ' ' TRP . . . -76.34 -8.63 57.52 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.513 1.133 . . . . 0.0 109.277 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 9' ' ' LYS . . . . . 0.6 ' O ' ' CD1' ' A' ' 12' ' ' TYR . 0.0 OUTLIER -99.96 -46.66 5.28 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.549 1.155 . . . . 0.0 109.339 179.992 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 10' ' ' ALA . . . . . 0.517 ' N ' ' CD ' ' A' ' 9' ' ' LYS . . . -79.33 -37.03 38.52 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.49 1.119 . . . . 0.0 109.273 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -84.73 13.62 51.89 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.511 1.132 . . . . 0.0 111.081 179.939 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 12' ' ' TYR . . . . . 0.6 ' CD1' ' O ' ' A' ' 9' ' ' LYS . 0.1 OUTLIER -87.18 17.66 4.16 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.471 0.748 . . . . 0.0 111.03 179.999 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 13' ' ' ILE . . . . . 0.576 ' H ' HD13 ' A' ' 13' ' ' ILE . 0.2 OUTLIER -86.1 -20.27 8.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.48 1.113 . . . . 0.0 109.302 179.986 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 14' ' ' VAL . . . . . . . . . . . . . 42.0 t -57.76 -17.71 8.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.534 1.146 . . . . 0.0 109.299 -179.994 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 15' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -118.08 -38.65 3.18 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.502 1.126 . . . . 0.0 109.614 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 16' ' ' TRP . . . . . 0.82 ' NE1' HG22 ' A' ' 17' ' ' THR . 0.2 OUTLIER -64.5 -78.3 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 N-CA-C 107.992 -1.114 . . . . 0.0 107.992 179.991 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 17' ' ' THR . . . . . 0.82 HG22 ' NE1' ' A' ' 16' ' ' TRP . 0.7 OUTLIER -152.14 167.74 27.54 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.514 1.134 . . . . 0.0 110.395 -179.979 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 18' ' ' ALA . . . . . 0.515 ' HB2' ' O ' ' A' ' 17' ' ' THR . . . . . . . . 0 C--N 1.325 -0.461 0 O-C-N 124.478 1.111 . . . . 0.0 109.295 179.976 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 1' ' ' ILE . . . . . 0.417 ' CG2' ' N ' ' A' ' 2' ' ' ASN . 3.8 mt . . . . . 0 N--CA 1.453 -0.297 0 N-CA-C 109.343 -0.614 . . . . 0.0 109.343 . . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 2' ' ' ASN . . . . . 0.417 ' N ' ' CG2' ' A' ' 1' ' ' ILE . 8.4 m120 -169.61 143.57 2.76 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.491 1.119 . . . . 0.0 109.278 179.981 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 3' ' ' TYR . . . . . . . . . . . . . 12.2 t80 -113.76 -24.41 9.17 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.483 1.114 . . . . 0.0 111.039 179.965 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 4' ' ' TRP . . . . . 0.965 ' O ' ' HB3' ' A' ' 8' ' ' ALA . 45.6 m95 -89.77 -38.65 13.66 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.491 1.119 . . . . 0.0 108.013 179.957 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 5' ' ' LEU . . . . . 0.606 ' N ' HD13 ' A' ' 5' ' ' LEU . 0.2 OUTLIER -91.37 27.03 2.05 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.454 1.096 . . . . 0.0 109.299 -179.971 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -142.71 -46.78 0.32 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.454 1.096 . . . . 0.0 109.309 179.98 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 22.5 m170 -92.33 -35.91 13.48 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.435 1.085 . . . . 0.0 109.553 179.992 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 8' ' ' ALA . . . . . 0.965 ' HB3' ' O ' ' A' ' 4' ' ' TRP . . . -80.93 -7.9 59.62 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.491 1.119 . . . . 0.0 109.291 -179.978 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 9' ' ' LYS . . . . . 0.58 ' O ' ' CD1' ' A' ' 12' ' ' TYR . 0.0 OUTLIER -99.99 -46.87 5.2 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.478 1.111 . . . . 0.0 109.313 179.992 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 10' ' ' ALA . . . . . 0.533 ' N ' ' CD ' ' A' ' 9' ' ' LYS . . . -79.25 -37.02 39.0 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.553 1.158 . . . . 0.0 109.281 179.984 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -84.96 14.81 46.9 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.499 1.124 . . . . 0.0 111.028 179.98 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 12' ' ' TYR . . . . . 0.58 ' CD1' ' O ' ' A' ' 9' ' ' LYS . 0.1 OUTLIER -88.85 25.0 1.88 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.457 0.739 . . . . 0.0 111.003 -179.986 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 13' ' ' ILE . . . . . 0.423 HG23 ' O ' ' A' ' 10' ' ' ALA . 0.0 OUTLIER -90.54 8.97 3.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.488 1.118 . . . . 0.0 109.303 179.996 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 14' ' ' VAL . . . . . . . . . . . . . 73.7 t -78.95 -28.04 13.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.513 1.133 . . . . 0.0 109.29 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 15' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -114.62 -18.3 11.46 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.496 1.123 . . . . 0.0 109.613 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 16' ' ' TRP . . . . . 0.817 ' NE1' HG22 ' A' ' 17' ' ' THR . 0.5 OUTLIER -80.28 -80.02 0.14 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.491 1.119 . . . . 0.0 108.005 -179.996 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 17' ' ' THR . . . . . 0.817 HG22 ' NE1' ' A' ' 16' ' ' TRP . 0.7 OUTLIER -153.35 156.92 39.24 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.441 1.088 . . . . 0.0 110.376 -179.958 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 18' ' ' ALA . . . . . 0.51 ' HB2' ' O ' ' A' ' 17' ' ' THR . . . . . . . . 0 C--N 1.324 -0.506 0 O-C-N 124.506 1.129 . . . . 0.0 109.344 -179.997 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 1' ' ' ILE . . . . . 0.698 HG22 ' N ' ' A' ' 2' ' ' ASN . 31.6 mm . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 109.241 -0.651 . . . . 0.0 109.241 . . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 2' ' ' ASN . . . . . 0.698 ' N ' HG22 ' A' ' 1' ' ' ILE . 54.3 t30 -162.35 148.78 13.17 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.549 1.155 . . . . 0.0 109.312 -179.987 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 3' ' ' TYR . . . . . 0.628 ' CZ ' ' CE1' ' A' ' 7' ' ' HIS . 21.5 t80 -63.22 -19.63 64.7 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.437 1.085 . . . . 0.0 110.97 -179.935 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 4' ' ' TRP . . . . . 0.969 ' O ' ' HB3' ' A' ' 8' ' ' ALA . 31.4 m95 -87.03 -37.47 17.45 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.504 1.128 . . . . 0.0 108.002 179.969 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 5' ' ' LEU . . . . . 0.605 HD22 ' HB3' ' A' ' 2' ' ' ASN . 0.2 OUTLIER -92.05 27.6 2.1 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.532 1.145 . . . . 0.0 109.308 179.992 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -138.74 -46.77 0.49 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.52 1.138 . . . . 0.0 109.286 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 7' ' ' HIS . . . . . 0.628 ' CE1' ' CZ ' ' A' ' 3' ' ' TYR . 24.5 m170 -92.08 -40.71 10.91 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.475 1.11 . . . . 0.0 109.608 179.982 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 8' ' ' ALA . . . . . 0.969 ' HB3' ' O ' ' A' ' 4' ' ' TRP . . . -71.56 -8.17 52.31 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.569 1.168 . . . . 0.0 109.267 -179.952 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 9' ' ' LYS . . . . . 0.586 ' O ' ' CD1' ' A' ' 12' ' ' TYR . 0.1 OUTLIER -99.43 -48.91 4.61 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.505 1.128 . . . . 0.0 109.321 179.988 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 10' ' ' ALA . . . . . 0.469 ' O ' HG23 ' A' ' 13' ' ' ILE . . . -76.9 -37.0 56.25 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.502 1.127 . . . . 0.0 109.31 179.994 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 11' ' ' GLY . . . . . 0.413 ' N ' ' O ' ' A' ' 7' ' ' HIS . . . -85.18 14.44 49.78 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.471 1.107 . . . . 0.0 110.975 -179.985 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 12' ' ' TYR . . . . . 0.59 ' C ' ' CD1' ' A' ' 12' ' ' TYR . 0.0 OUTLIER -87.5 17.65 4.42 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.512 0.772 . . . . 0.0 110.978 -179.991 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 13' ' ' ILE . . . . . 0.537 ' H ' HD13 ' A' ' 13' ' ' ILE . 0.2 OUTLIER -85.83 -20.89 7.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.462 1.101 . . . . 0.0 109.289 -179.992 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 14' ' ' VAL . . . . . . . . . . . . . 73.9 t -56.89 -18.19 6.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.494 1.122 . . . . 0.0 109.324 179.963 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 15' ' ' HIS . . . . . . . . . . . . . 0.0 OUTLIER -117.72 -38.59 3.25 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.472 1.107 . . . . 0.0 109.574 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 16' ' ' TRP . . . . . 0.82 ' NE1' HG22 ' A' ' 17' ' ' THR . 0.2 OUTLIER -64.55 -78.16 0.05 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.518 1.136 . . . . 0.0 107.973 -179.997 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 17' ' ' THR . . . . . 0.82 HG22 ' NE1' ' A' ' 16' ' ' TRP . 0.7 OUTLIER -152.14 168.18 26.12 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.5 1.125 . . . . 0.0 110.389 179.975 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 18' ' ' ALA . . . . . 0.488 ' HB2' ' O ' ' A' ' 17' ' ' THR . . . . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.552 1.158 . . . . 0.0 109.3 180.0 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 1' ' ' ILE . . . . . . . . . . . . . 8.2 mt . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 109.253 -0.647 . . . . 0.0 109.253 . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 2' ' ' ASN . . . . . 0.663 ' CG ' HD22 ' A' ' 5' ' ' LEU . 1.1 t-20 172.77 152.1 0.08 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.529 1.143 . . . . 0.0 109.295 -179.988 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 3' ' ' TYR . . . . . 0.473 ' CE2' ' CE1' ' A' ' 7' ' ' HIS . 16.0 t80 -98.8 -10.93 22.34 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.529 1.143 . . . . 0.0 111.015 179.97 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 4' ' ' TRP . . . . . 0.97 ' O ' ' HB3' ' A' ' 8' ' ' ALA . 40.5 m95 -97.71 -38.37 9.52 Favored 'General case' 0 C--N 1.325 -0.499 0 N-CA-C 107.984 -1.117 . . . . 0.0 107.984 -179.97 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 5' ' ' LEU . . . . . 0.663 HD22 ' CG ' ' A' ' 2' ' ' ASN . 0.2 OUTLIER -91.15 26.35 2.2 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.479 1.112 . . . . 0.0 109.306 -179.985 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -140.85 -47.42 0.41 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.544 1.153 . . . . 0.0 109.292 -179.982 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 7' ' ' HIS . . . . . 0.473 ' CE1' ' CE2' ' A' ' 3' ' ' TYR . 22.6 m170 -91.61 -38.82 12.23 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.505 1.128 . . . . 0.0 109.596 179.978 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 8' ' ' ALA . . . . . 0.97 ' HB3' ' O ' ' A' ' 4' ' ' TRP . . . -76.69 -10.09 59.13 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.475 1.109 . . . . 0.0 109.256 -179.988 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 9' ' ' LYS . . . . . 0.59 ' O ' ' CD1' ' A' ' 12' ' ' TYR . 0.0 OUTLIER -100.24 -49.8 4.15 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.516 1.135 . . . . 0.0 109.305 -179.987 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -80.24 -35.04 36.67 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.468 1.105 . . . . 0.0 109.302 179.977 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 11' ' ' GLY . . . . . 0.613 ' O ' HG22 ' A' ' 14' ' ' VAL . . . -84.05 12.49 53.72 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.5 1.125 . . . . 0.0 110.985 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 12' ' ' TYR . . . . . 0.59 ' C ' ' CD1' ' A' ' 12' ' ' TYR . 0.0 OUTLIER -89.09 25.57 1.81 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.507 0.769 . . . . 0.0 110.994 179.994 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 13' ' ' ILE . . . . . 0.477 HG12 ' N ' ' A' ' 14' ' ' VAL . 0.1 OUTLIER -100.87 -30.54 3.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.486 1.116 . . . . 0.0 109.278 -179.952 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 14' ' ' VAL . . . . . 0.613 HG22 ' O ' ' A' ' 11' ' ' GLY . 0.5 OUTLIER -48.91 -30.27 3.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.501 1.125 . . . . 0.0 109.279 -179.981 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 15' ' ' HIS . . . . . 0.611 ' CE1' HG23 ' A' ' 14' ' ' VAL . 0.0 OUTLIER -98.5 -38.49 9.16 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.539 1.149 . . . . 0.0 109.612 -179.995 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 16' ' ' TRP . . . . . 0.709 ' NE1' HG22 ' A' ' 17' ' ' THR . 0.2 OUTLIER -70.59 -78.4 0.08 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.5 1.125 . . . . 0.0 108.0 179.96 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 17' ' ' THR . . . . . 0.709 HG22 ' NE1' ' A' ' 16' ' ' TRP . 0.6 OUTLIER -157.75 -172.22 3.86 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.495 1.122 . . . . 0.0 110.419 -179.999 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 18' ' ' ALA . . . . . 0.671 ' N ' HG23 ' A' ' 17' ' ' THR . . . . . . . . 0 C--N 1.326 -0.455 0 O-C-N 124.475 1.109 . . . . 0.0 109.256 179.957 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 3' ' ' TYR . . . . . 0.593 ' CE2' ' CE1' ' A' ' 7' ' ' HIS . 26.9 t80 . . . . . 0 N--CA 1.453 -0.281 0 CA-C-O 120.493 0.187 . . . . 0.0 110.966 . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 4' ' ' TRP . . . . . 0.919 ' O ' ' HB3' ' A' ' 8' ' ' ALA . 20.1 m95 -91.96 -33.64 14.78 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.519 1.137 . . . . 0.0 107.956 -179.94 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 5' ' ' LEU . . . . . 0.562 HD13 ' N ' ' A' ' 5' ' ' LEU . 0.2 OUTLIER -91.87 29.85 1.5 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.484 1.115 . . . . 0.0 109.335 180.0 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -145.77 -47.11 0.21 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.513 1.133 . . . . 0.0 109.319 179.985 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 7' ' ' HIS . . . . . 0.593 ' CE1' ' CE2' ' A' ' 3' ' ' TYR . 22.9 m170 -86.29 -36.08 19.54 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.491 1.12 . . . . 0.0 109.592 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . 0.919 ' HB3' ' O ' ' A' ' 4' ' ' TRP . . . -75.22 -9.77 58.85 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.5 1.125 . . . . 0.0 109.302 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 9' ' ' LYS . . . . . 0.574 ' O ' ' CD1' ' A' ' 12' ' ' TYR . 0.1 OUTLIER -99.84 -50.56 3.98 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.487 1.117 . . . . 0.0 109.282 -179.987 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . 0.446 ' O ' HG23 ' A' ' 13' ' ' ILE . . . -78.37 -35.06 47.82 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.48 1.112 . . . . 0.0 109.29 -179.961 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 11' ' ' GLY . . . . . 0.445 ' N ' ' O ' ' A' ' 7' ' ' HIS . . . -85.72 14.48 51.82 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.462 1.101 . . . . 0.0 110.997 179.98 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 12' ' ' TYR . . . . . 0.597 ' C ' ' CD1' ' A' ' 12' ' ' TYR . 0.0 OUTLIER -88.58 22.28 2.65 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.484 0.756 . . . . 0.0 111.011 179.987 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 13' ' ' ILE . . . . . 0.446 HG23 ' O ' ' A' ' 10' ' ' ALA . 0.0 OUTLIER -96.16 10.72 5.22 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.489 1.118 . . . . 0.0 109.282 -179.975 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 14' ' ' VAL . . . . . . . . . . . . . 92.9 t -80.02 -27.5 12.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.499 1.125 . . . . 0.0 109.316 -179.995 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 15' ' ' HIS . . . . . 0.451 ' CD2' ' H ' ' A' ' 15' ' ' HIS . 0.0 OUTLIER -114.23 -18.37 11.63 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.503 1.127 . . . . 0.0 109.596 179.995 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.531 1.144 . . . . 0.0 108.018 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 3' ' ' TYR . . . . . . . . . . . . . 11.9 t80 . . . . . 0 N--CA 1.454 -0.272 0 CA-C-O 120.508 0.194 . . . . 0.0 110.979 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 4' ' ' TRP . . . . . 0.946 ' O ' ' HB3' ' A' ' 8' ' ' ALA . 23.3 m95 -93.44 -34.17 13.53 Favored 'General case' 0 C--N 1.324 -0.506 0 N-CA-C 108.013 -1.106 . . . . 0.0 108.013 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 5' ' ' LEU . . . . . 0.565 HD13 ' N ' ' A' ' 5' ' ' LEU . 0.2 OUTLIER -91.74 30.65 1.32 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.476 1.11 . . . . 0.0 109.317 179.964 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -148.79 -46.92 0.15 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.483 1.115 . . . . 0.0 109.301 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 7' ' ' HIS . . . . . 0.433 ' O ' ' N ' ' A' ' 11' ' ' GLY . 23.5 m170 -86.22 -31.95 21.43 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.488 1.118 . . . . 0.0 109.575 -179.993 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . 0.946 ' HB3' ' O ' ' A' ' 4' ' ' TRP . . . -81.38 -8.77 59.79 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.473 1.108 . . . . 0.0 109.297 -179.974 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 9' ' ' LYS . . . . . 0.597 ' O ' ' CD1' ' A' ' 12' ' ' TYR . 0.8 OUTLIER -102.25 -42.63 5.96 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.458 1.099 . . . . 0.0 109.295 -179.964 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . 0.617 ' O ' HG23 ' A' ' 13' ' ' ILE . . . -90.57 -35.12 15.22 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.537 1.148 . . . . 0.0 109.302 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 11' ' ' GLY . . . . . 0.433 ' N ' ' O ' ' A' ' 7' ' ' HIS . . . -81.75 8.73 58.72 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.507 1.13 . . . . 0.0 111.02 -179.971 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 12' ' ' TYR . . . . . 0.597 ' CD1' ' O ' ' A' ' 9' ' ' LYS . 0.1 OUTLIER -87.94 22.14 2.46 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.486 0.757 . . . . 0.0 111.0 179.97 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 13' ' ' ILE . . . . . 0.648 ' H ' HD13 ' A' ' 13' ' ' ILE . 0.2 OUTLIER -92.32 6.29 5.94 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.527 1.142 . . . . 0.0 109.273 179.986 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 14' ' ' VAL . . . . . . . . . . . . . 61.3 t -79.72 -25.81 12.28 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.5 1.125 . . . . 0.0 109.282 -179.973 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 15' ' ' HIS . . . . . 0.453 ' CD2' ' H ' ' A' ' 15' ' ' HIS . 0.0 OUTLIER -114.63 -17.2 11.72 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.43 1.081 . . . . 0.0 109.606 -179.981 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.326 -0.455 0 O-C-N 124.509 1.13 . . . . 0.0 107.965 -179.942 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 3' ' ' TYR . . . . . 0.461 ' CE2' ' CE1' ' A' ' 7' ' ' HIS . 18.7 t80 . . . . . 0 N--CA 1.453 -0.321 0 CA-C-O 120.546 0.212 . . . . 0.0 110.993 . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 4' ' ' TRP . . . . . 0.955 ' O ' ' HB3' ' A' ' 8' ' ' ALA . 39.3 m95 -95.91 -36.85 10.94 Favored 'General case' 0 C--N 1.325 -0.458 0 N-CA-C 107.99 -1.115 . . . . 0.0 107.99 -179.99 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 5' ' ' LEU . . . . . 0.511 HD13 ' N ' ' A' ' 5' ' ' LEU . 0.2 OUTLIER -91.38 29.65 1.42 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.534 1.146 . . . . 0.0 109.312 179.986 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -146.09 -47.15 0.2 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.475 1.109 . . . . 0.0 109.308 179.977 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 7' ' ' HIS . . . . . 0.461 ' CE1' ' CE2' ' A' ' 3' ' ' TYR . 22.6 m170 -89.13 -36.36 15.75 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.521 1.138 . . . . 0.0 109.594 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . 0.955 ' HB3' ' O ' ' A' ' 4' ' ' TRP . . . -77.95 -10.03 59.39 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.559 1.162 . . . . 0.0 109.289 -179.943 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 9' ' ' LYS . . . . . 0.599 ' O ' ' CD1' ' A' ' 12' ' ' TYR . 0.0 OUTLIER -100.64 -49.12 4.29 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.533 1.146 . . . . 0.0 109.32 179.94 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -82.21 -34.71 28.82 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.442 1.089 . . . . 0.0 109.298 -179.983 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 11' ' ' GLY . . . . . 0.511 ' O ' HG22 ' A' ' 14' ' ' VAL . . . -82.95 10.49 57.54 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.491 1.119 . . . . 0.0 110.993 -179.993 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 12' ' ' TYR . . . . . 0.599 ' CD1' ' O ' ' A' ' 9' ' ' LYS . 0.0 OUTLIER -88.86 29.6 1.01 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.5 0.765 . . . . 0.0 110.988 -179.968 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 13' ' ' ILE . . . . . 0.853 HD12 ' N ' ' A' ' 14' ' ' VAL . 1.3 pp -103.79 -14.99 8.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.545 1.153 . . . . 0.0 109.293 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 14' ' ' VAL . . . . . 0.853 ' N ' HD12 ' A' ' 13' ' ' ILE . 2.6 m -64.67 -32.97 60.17 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.524 1.14 . . . . 0.0 109.326 -179.99 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 15' ' ' HIS . . . . . 0.495 ' CD2' ' H ' ' A' ' 15' ' ' HIS . 0.0 OUTLIER -96.43 -24.82 15.94 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.468 1.105 . . . . 0.0 109.595 179.989 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 16' ' ' TRP . . . . . 0.725 ' HD1' HG22 ' A' ' 13' ' ' ILE . 0.6 OUTLIER . . . . . 0 C--N 1.325 -0.463 0 N-CA-C 107.986 -1.116 . . . . 0.0 107.986 179.981 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 3' ' ' TYR . . . . . 0.51 ' CZ ' ' CE1' ' A' ' 7' ' ' HIS . 17.8 t80 . . . . . 0 N--CA 1.453 -0.304 0 CA-C-O 120.458 0.17 . . . . 0.0 111.015 . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 4' ' ' TRP . . . . . 0.972 ' O ' ' HB3' ' A' ' 8' ' ' ALA . 35.2 m95 -93.71 -37.86 11.59 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.563 1.165 . . . . 0.0 107.992 179.954 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 5' ' ' LEU . . . . . 0.584 HD13 ' N ' ' A' ' 5' ' ' LEU . 0.2 OUTLIER -91.34 26.96 2.07 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.499 1.124 . . . . 0.0 109.294 -179.991 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -140.74 -47.28 0.41 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.497 1.123 . . . . 0.0 109.277 179.979 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 7' ' ' HIS . . . . . 0.51 ' CE1' ' CZ ' ' A' ' 3' ' ' TYR . 23.1 m170 -91.77 -38.51 12.33 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.519 1.137 . . . . 0.0 109.595 -179.998 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . 0.972 ' HB3' ' O ' ' A' ' 4' ' ' TRP . . . -76.89 -10.19 59.2 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.503 1.127 . . . . 0.0 109.295 -179.986 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 9' ' ' LYS . . . . . 0.593 ' O ' ' CD1' ' A' ' 12' ' ' TYR . 18.8 tttt -100.18 -50.51 3.94 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.462 1.101 . . . . 0.0 109.288 179.985 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -80.09 -34.88 37.62 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.465 1.103 . . . . 0.0 109.319 179.969 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 11' ' ' GLY . . . . . 0.425 ' N ' ' O ' ' A' ' 7' ' ' HIS . . . -83.85 11.91 55.05 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.471 1.107 . . . . 0.0 111.015 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 12' ' ' TYR . . . . . 0.593 ' CD1' ' O ' ' A' ' 9' ' ' LYS . 0.1 OUTLIER -88.24 21.66 2.74 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.479 0.752 . . . . 0.0 110.982 -179.982 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 13' ' ' ILE . . . . . 0.73 HG22 ' HD1' ' A' ' 16' ' ' TRP . 1.1 pp -100.06 -2.19 9.76 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.513 1.133 . . . . 0.0 109.292 -179.992 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 14' ' ' VAL . . . . . 0.697 ' N ' HD12 ' A' ' 13' ' ' ILE . 39.7 t -77.45 -20.99 14.09 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.48 1.112 . . . . 0.0 109.312 -179.988 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 15' ' ' HIS . . . . . 0.435 ' CD2' ' H ' ' A' ' 15' ' ' HIS . 0.0 OUTLIER -113.5 -15.39 12.58 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.495 1.122 . . . . 0.0 109.597 -179.978 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 16' ' ' TRP . . . . . 0.73 ' HD1' HG22 ' A' ' 13' ' ' ILE . 0.5 OUTLIER . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.487 1.117 . . . . 0.0 108.039 179.97 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 3' ' ' TYR . . . . . 0.643 ' CE2' ' CE1' ' A' ' 7' ' ' HIS . 22.4 t80 . . . . . 0 N--CA 1.453 -0.282 0 CA-C-O 120.474 0.178 . . . . 0.0 110.958 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 4' ' ' TRP . . . . . 0.956 ' O ' ' HB3' ' A' ' 8' ' ' ALA . 29.5 m95 -97.12 -36.04 10.6 Favored 'General case' 0 C--N 1.325 -0.48 0 N-CA-C 107.928 -1.138 . . . . 0.0 107.928 -179.964 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 5' ' ' LEU . . . . . 0.55 HD13 ' N ' ' A' ' 5' ' ' LEU . 0.2 OUTLIER -91.63 28.94 1.61 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.535 1.147 . . . . 0.0 109.336 -179.979 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -144.48 -47.18 0.25 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.497 1.123 . . . . 0.0 109.288 -179.983 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 7' ' ' HIS . . . . . 0.643 ' CE1' ' CE2' ' A' ' 3' ' ' TYR . 22.7 m170 -88.89 -36.79 15.76 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.496 1.122 . . . . 0.0 109.614 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . 0.956 ' HB3' ' O ' ' A' ' 4' ' ' TRP . . . -77.01 -10.64 59.5 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.469 1.105 . . . . 0.0 109.345 179.962 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 9' ' ' LYS . . . . . 0.598 ' O ' ' CD1' ' A' ' 12' ' ' TYR . 0.6 OUTLIER -100.09 -50.69 3.9 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.51 1.131 . . . . 0.0 109.273 -179.971 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -80.31 -34.77 36.51 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.53 1.144 . . . . 0.0 109.28 -179.939 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 11' ' ' GLY . . . . . 0.428 ' N ' ' O ' ' A' ' 7' ' ' HIS . . . -83.49 11.33 56.3 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.523 1.14 . . . . 0.0 110.969 -179.966 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 12' ' ' TYR . . . . . 0.598 ' CD1' ' O ' ' A' ' 9' ' ' LYS . 0.0 OUTLIER -88.16 21.45 2.78 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.519 0.776 . . . . 0.0 110.978 179.995 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 13' ' ' ILE . . . . . 0.728 HG22 ' HD1' ' A' ' 16' ' ' TRP . 1.1 pp -99.64 -2.31 9.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.488 1.118 . . . . 0.0 109.292 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 14' ' ' VAL . . . . . 0.702 ' N ' HD12 ' A' ' 13' ' ' ILE . 98.9 t -77.26 -21.25 14.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.54 1.15 . . . . 0.0 109.271 -179.973 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 15' ' ' HIS . . . . . 0.439 ' CD2' ' N ' ' A' ' 15' ' ' HIS . 0.0 OUTLIER -113.13 -15.74 12.72 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.463 1.102 . . . . 0.0 109.563 -179.971 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 16' ' ' TRP . . . . . 0.728 ' HD1' HG22 ' A' ' 13' ' ' ILE . 0.5 OUTLIER . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.47 1.107 . . . . 0.0 108.032 179.999 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 3' ' ' TYR . . . . . 0.584 ' CE2' ' CE1' ' A' ' 7' ' ' HIS . 16.8 t80 . . . . . 0 N--CA 1.453 -0.291 0 CA-C-O 120.489 0.185 . . . . 0.0 111.022 . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 4' ' ' TRP . . . . . 0.975 ' O ' ' HB3' ' A' ' 8' ' ' ALA . 38.2 m95 -100.83 -37.72 8.57 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.495 1.122 . . . . 0.0 108.0 179.976 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 5' ' ' LEU . . . . . 0.588 ' N ' HD13 ' A' ' 5' ' ' LEU . 0.2 OUTLIER -91.21 26.8 2.08 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.456 1.097 . . . . 0.0 109.346 -179.995 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -142.66 -47.39 0.33 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.432 1.082 . . . . 0.0 109.311 -179.967 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 7' ' ' HIS . . . . . 0.584 ' CE1' ' CE2' ' A' ' 3' ' ' TYR . 22.6 m170 -90.07 -37.96 13.9 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.512 1.133 . . . . 0.0 109.625 179.942 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . 0.975 ' HB3' ' O ' ' A' ' 4' ' ' TRP . . . -77.44 -9.83 59.11 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.553 1.158 . . . . 0.0 109.314 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 9' ' ' LYS . . . . . 0.581 ' O ' ' CD1' ' A' ' 12' ' ' TYR . 6.0 tttt -100.6 -48.82 4.39 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.506 1.128 . . . . 0.0 109.275 -179.96 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -81.73 -35.01 30.2 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.478 1.111 . . . . 0.0 109.326 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 11' ' ' GLY . . . . . 0.423 ' N ' ' O ' ' A' ' 7' ' ' HIS . . . -83.6 11.66 55.25 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.528 1.142 . . . . 0.0 110.993 179.995 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 12' ' ' TYR . . . . . 0.592 ' CD1' ' C ' ' A' ' 12' ' ' TYR . 0.0 OUTLIER -88.9 27.22 1.37 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.485 0.756 . . . . 0.0 110.983 179.977 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 13' ' ' ILE . . . . . 0.88 HD12 ' N ' ' A' ' 14' ' ' VAL . 1.6 pp -110.16 -17.9 7.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.512 1.133 . . . . 0.0 109.301 179.984 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 14' ' ' VAL . . . . . 0.88 ' N ' HD12 ' A' ' 13' ' ' ILE . 91.2 t -71.38 -15.22 18.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.489 1.118 . . . . 0.0 109.349 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 15' ' ' HIS . . . . . 0.481 ' CD2' ' HA ' ' A' ' 12' ' ' TYR . 0.0 OUTLIER -114.29 -15.55 12.14 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.557 1.16 . . . . 0.0 109.595 179.982 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 16' ' ' TRP . . . . . 0.742 ' HD1' HG22 ' A' ' 13' ' ' ILE . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.463 0 N-CA-C 107.995 -1.113 . . . . 0.0 107.995 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 3' ' ' TYR . . . . . 0.499 ' CZ ' ' ND1' ' A' ' 7' ' ' HIS . 18.6 t80 . . . . . 0 N--CA 1.454 -0.266 0 CA-C-O 120.541 0.21 . . . . 0.0 111.037 . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 4' ' ' TRP . . . . . 0.981 ' O ' ' HB3' ' A' ' 8' ' ' ALA . 39.5 m95 -93.36 -38.42 11.49 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.493 1.121 . . . . 0.0 108.053 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 5' ' ' LEU . . . . . 0.627 HD13 ' N ' ' A' ' 5' ' ' LEU . 0.2 OUTLIER -91.11 26.27 2.21 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.457 1.098 . . . . 0.0 109.261 179.996 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -139.88 -46.84 0.44 Allowed 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.496 1.122 . . . . 0.0 109.272 -179.955 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 7' ' ' HIS . . . . . 0.499 ' ND1' ' CZ ' ' A' ' 3' ' ' TYR . 22.9 m170 -93.29 -38.89 11.27 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.507 1.129 . . . . 0.0 109.618 179.99 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . 0.981 ' HB3' ' O ' ' A' ' 4' ' ' TRP . . . -76.34 -8.63 57.52 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.513 1.133 . . . . 0.0 109.277 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 9' ' ' LYS . . . . . 0.6 ' O ' ' CD1' ' A' ' 12' ' ' TYR . 0.0 OUTLIER -99.96 -46.66 5.28 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.549 1.155 . . . . 0.0 109.339 179.992 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . 0.517 ' N ' ' CD ' ' A' ' 9' ' ' LYS . . . -79.33 -37.03 38.52 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.49 1.119 . . . . 0.0 109.273 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -84.73 13.62 51.89 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.511 1.132 . . . . 0.0 111.081 179.939 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 12' ' ' TYR . . . . . 0.6 ' CD1' ' O ' ' A' ' 9' ' ' LYS . 0.1 OUTLIER -87.18 17.66 4.16 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.471 0.748 . . . . 0.0 111.03 179.999 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 13' ' ' ILE . . . . . 0.576 ' H ' HD13 ' A' ' 13' ' ' ILE . 0.2 OUTLIER -86.1 -20.27 8.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.48 1.113 . . . . 0.0 109.302 179.986 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 14' ' ' VAL . . . . . . . . . . . . . 42.0 t -57.76 -17.71 8.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.534 1.146 . . . . 0.0 109.299 -179.994 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 15' ' ' HIS . . . . . 0.471 ' CD2' ' N ' ' A' ' 15' ' ' HIS . 0.0 OUTLIER -118.08 -38.65 3.18 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.502 1.126 . . . . 0.0 109.614 -179.998 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.485 0 N-CA-C 107.992 -1.114 . . . . 0.0 107.992 179.991 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 3' ' ' TYR . . . . . . . . . . . . . 12.2 t80 . . . . . 0 N--CA 1.453 -0.315 0 CA-C-O 120.513 0.197 . . . . 0.0 111.039 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 4' ' ' TRP . . . . . 0.965 ' O ' ' HB3' ' A' ' 8' ' ' ALA . 45.6 m95 -89.77 -38.65 13.66 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.491 1.119 . . . . 0.0 108.013 179.957 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 5' ' ' LEU . . . . . 0.606 HD13 ' N ' ' A' ' 5' ' ' LEU . 0.2 OUTLIER -91.37 27.03 2.05 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.454 1.096 . . . . 0.0 109.299 -179.971 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -142.71 -46.78 0.32 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.454 1.096 . . . . 0.0 109.309 179.98 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 22.5 m170 -92.33 -35.91 13.48 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.435 1.085 . . . . 0.0 109.553 179.992 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . 0.965 ' HB3' ' O ' ' A' ' 4' ' ' TRP . . . -80.93 -7.9 59.62 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.491 1.119 . . . . 0.0 109.291 -179.978 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 9' ' ' LYS . . . . . 0.58 ' O ' ' CD1' ' A' ' 12' ' ' TYR . 0.0 OUTLIER -99.99 -46.87 5.2 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.478 1.111 . . . . 0.0 109.313 179.992 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . 0.533 ' N ' ' CD ' ' A' ' 9' ' ' LYS . . . -79.25 -37.02 39.0 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.553 1.158 . . . . 0.0 109.281 179.984 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -84.96 14.81 46.9 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.499 1.124 . . . . 0.0 111.028 179.98 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 12' ' ' TYR . . . . . 0.58 ' CD1' ' O ' ' A' ' 9' ' ' LYS . 0.1 OUTLIER -88.85 25.0 1.88 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.457 0.739 . . . . 0.0 111.003 -179.986 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 13' ' ' ILE . . . . . 0.423 HG23 ' O ' ' A' ' 10' ' ' ALA . 0.0 OUTLIER -90.54 8.97 3.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.488 1.118 . . . . 0.0 109.303 179.996 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 14' ' ' VAL . . . . . . . . . . . . . 73.7 t -78.95 -28.04 13.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.513 1.133 . . . . 0.0 109.29 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 15' ' ' HIS . . . . . 0.446 ' CD2' ' H ' ' A' ' 15' ' ' HIS . 0.0 OUTLIER -114.62 -18.3 11.46 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.496 1.123 . . . . 0.0 109.613 -179.998 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 C--N 1.326 -0.444 0 O-C-N 124.491 1.119 . . . . 0.0 108.005 -179.996 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 3' ' ' TYR . . . . . 0.628 ' CZ ' ' CE1' ' A' ' 7' ' ' HIS . 21.5 t80 . . . . . 0 N--CA 1.453 -0.298 0 CA-C-O 120.493 0.187 . . . . 0.0 110.97 . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 4' ' ' TRP . . . . . 0.969 ' O ' ' HB3' ' A' ' 8' ' ' ALA . 31.4 m95 -87.03 -37.47 17.45 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.504 1.128 . . . . 0.0 108.002 179.969 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 5' ' ' LEU . . . . . 0.498 HD13 ' N ' ' A' ' 5' ' ' LEU . 0.2 OUTLIER -92.05 27.6 2.1 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.532 1.145 . . . . 0.0 109.308 179.992 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -138.74 -46.77 0.49 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.52 1.138 . . . . 0.0 109.286 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 7' ' ' HIS . . . . . 0.628 ' CE1' ' CZ ' ' A' ' 3' ' ' TYR . 24.5 m170 -92.08 -40.71 10.91 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.475 1.11 . . . . 0.0 109.608 179.982 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . 0.969 ' HB3' ' O ' ' A' ' 4' ' ' TRP . . . -71.56 -8.17 52.31 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.569 1.168 . . . . 0.0 109.267 -179.952 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 9' ' ' LYS . . . . . 0.586 ' O ' ' CD1' ' A' ' 12' ' ' TYR . 0.1 OUTLIER -99.43 -48.91 4.61 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.505 1.128 . . . . 0.0 109.321 179.988 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . 0.469 ' O ' HG23 ' A' ' 13' ' ' ILE . . . -76.9 -37.0 56.25 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.502 1.127 . . . . 0.0 109.31 179.994 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 11' ' ' GLY . . . . . 0.413 ' N ' ' O ' ' A' ' 7' ' ' HIS . . . -85.18 14.44 49.78 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.471 1.107 . . . . 0.0 110.975 -179.985 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 12' ' ' TYR . . . . . 0.59 ' C ' ' CD1' ' A' ' 12' ' ' TYR . 0.0 OUTLIER -87.5 17.65 4.42 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.512 0.772 . . . . 0.0 110.978 -179.991 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 13' ' ' ILE . . . . . 0.537 ' H ' HD13 ' A' ' 13' ' ' ILE . 0.2 OUTLIER -85.83 -20.89 7.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.462 1.101 . . . . 0.0 109.289 -179.992 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 14' ' ' VAL . . . . . . . . . . . . . 73.9 t -56.89 -18.19 6.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.494 1.122 . . . . 0.0 109.324 179.963 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 15' ' ' HIS . . . . . 0.454 ' CD2' ' N ' ' A' ' 15' ' ' HIS . 0.0 OUTLIER -117.72 -38.59 3.25 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.472 1.107 . . . . 0.0 109.574 -179.984 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.518 1.136 . . . . 0.0 107.973 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 3' ' ' TYR . . . . . 0.473 ' CE2' ' CE1' ' A' ' 7' ' ' HIS . 16.0 t80 . . . . . 0 N--CA 1.453 -0.31 0 CA-C-O 120.527 0.203 . . . . 0.0 111.015 . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 4' ' ' TRP . . . . . 0.97 ' O ' ' HB3' ' A' ' 8' ' ' ALA . 40.5 m95 -97.71 -38.37 9.52 Favored 'General case' 0 C--N 1.325 -0.499 0 N-CA-C 107.984 -1.117 . . . . 0.0 107.984 -179.97 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 5' ' ' LEU . . . . . 0.606 HD13 ' N ' ' A' ' 5' ' ' LEU . 0.2 OUTLIER -91.15 26.35 2.2 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.479 1.112 . . . . 0.0 109.306 -179.985 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -140.85 -47.42 0.41 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.544 1.153 . . . . 0.0 109.292 -179.982 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 7' ' ' HIS . . . . . 0.473 ' CE1' ' CE2' ' A' ' 3' ' ' TYR . 22.6 m170 -91.61 -38.82 12.23 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.505 1.128 . . . . 0.0 109.596 179.978 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . 0.97 ' HB3' ' O ' ' A' ' 4' ' ' TRP . . . -76.69 -10.09 59.13 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.475 1.109 . . . . 0.0 109.256 -179.988 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 9' ' ' LYS . . . . . 0.59 ' O ' ' CD1' ' A' ' 12' ' ' TYR . 0.0 OUTLIER -100.24 -49.8 4.15 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.516 1.135 . . . . 0.0 109.305 -179.987 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -80.24 -35.04 36.67 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.468 1.105 . . . . 0.0 109.302 179.977 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 11' ' ' GLY . . . . . 0.613 ' O ' HG22 ' A' ' 14' ' ' VAL . . . -84.05 12.49 53.72 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.5 1.125 . . . . 0.0 110.985 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 12' ' ' TYR . . . . . 0.59 ' C ' ' CD1' ' A' ' 12' ' ' TYR . 0.0 OUTLIER -89.09 25.57 1.81 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.507 0.769 . . . . 0.0 110.994 179.994 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 13' ' ' ILE . . . . . 0.477 HG12 ' N ' ' A' ' 14' ' ' VAL . 0.1 OUTLIER -100.87 -30.54 3.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.486 1.116 . . . . 0.0 109.278 -179.952 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 14' ' ' VAL . . . . . 0.613 HG22 ' O ' ' A' ' 11' ' ' GLY . 0.5 OUTLIER -48.91 -30.27 3.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.501 1.125 . . . . 0.0 109.279 -179.981 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 15' ' ' HIS . . . . . 0.484 ' CD2' HG23 ' A' ' 14' ' ' VAL . 0.0 OUTLIER -98.5 -38.49 9.16 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.539 1.149 . . . . 0.0 109.612 -179.995 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 16' ' ' TRP . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.5 1.125 . . . . 0.0 108.0 179.96 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' ILE . . . . . . . . . . . . . 85.0 mt . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 109.307 -0.627 . . . . 0.0 109.307 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . 0.588 ' CG ' HD23 ' A' ' 5' ' ' LEU . 1.4 m120 170.93 147.1 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.492 1.12 . . . . 0.0 109.34 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' TYR . . . . . 0.593 ' CE2' ' CE1' ' A' ' 7' ' ' HIS . 26.9 t80 -114.49 -20.78 10.63 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.519 1.137 . . . . 0.0 110.966 -179.971 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' TRP . . . . . 0.919 ' O ' ' HB3' ' A' ' 8' ' ' ALA . 20.1 m95 -91.96 -33.64 14.78 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.519 1.137 . . . . 0.0 107.956 -179.94 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . 0.588 HD23 ' CG ' ' A' ' 2' ' ' ASN . 0.2 OUTLIER -91.87 29.85 1.5 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.484 1.115 . . . . 0.0 109.335 180.0 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -145.77 -47.11 0.21 Allowed 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.513 1.133 . . . . 0.0 109.319 179.985 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' HIS . . . . . 0.593 ' CE1' ' CE2' ' A' ' 3' ' ' TYR . 22.9 m170 -86.29 -36.08 19.54 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.491 1.12 . . . . 0.0 109.592 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . 0.919 ' HB3' ' O ' ' A' ' 4' ' ' TRP . . . -75.22 -9.77 58.85 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.5 1.125 . . . . 0.0 109.302 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . 0.574 ' O ' ' CD1' ' A' ' 12' ' ' TYR . 0.1 OUTLIER -99.84 -50.56 3.98 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.487 1.117 . . . . 0.0 109.282 -179.987 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . 0.446 ' O ' HG23 ' A' ' 13' ' ' ILE . . . -78.37 -35.06 47.82 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.48 1.112 . . . . 0.0 109.29 -179.961 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . 0.445 ' N ' ' O ' ' A' ' 7' ' ' HIS . . . -85.72 14.48 51.82 Favored Glycine 0 CA--C 1.53 1.004 0 O-C-N 124.462 1.101 . . . . 0.0 110.997 179.98 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' TYR . . . . . 0.597 ' CD1' ' C ' ' A' ' 12' ' ' TYR . 0.0 OUTLIER -88.58 22.28 2.65 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.484 0.756 . . . . 0.0 111.011 179.987 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 13' ' ' ILE . . . . . 0.446 HG23 ' O ' ' A' ' 10' ' ' ALA . 0.0 OUTLIER -96.16 10.72 5.22 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.489 1.118 . . . . 0.0 109.282 -179.975 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 14' ' ' VAL . . . . . . . . . . . . . 92.9 t -80.02 -27.5 12.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.499 1.125 . . . . 0.0 109.316 -179.995 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 15' ' ' HIS . . . . . 0.451 ' H ' ' CD2' ' A' ' 15' ' ' HIS . 0.0 OUTLIER -114.23 -18.37 11.63 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.503 1.127 . . . . 0.0 109.596 179.995 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 16' ' ' TRP . . . . . 0.735 ' NE1' HG22 ' A' ' 17' ' ' THR . 0.4 OUTLIER -80.31 -79.58 0.15 Allowed 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.531 1.144 . . . . 0.0 108.018 179.988 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 17' ' ' THR . . . . . 0.735 HG22 ' NE1' ' A' ' 16' ' ' TRP . 0.6 OUTLIER -157.53 162.96 38.84 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.498 1.124 . . . . 0.0 110.391 179.989 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . 0.423 ' HB2' ' O ' ' A' ' 17' ' ' THR . . . . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.484 1.115 . . . . 0.0 109.332 179.992 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 1' ' ' ILE . . . . . . . . . . . . . 9.2 mt . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 109.294 -0.632 . . . . 0.0 109.294 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . 0.604 ' CG ' HD23 ' A' ' 5' ' ' LEU . 2.0 m120 176.0 146.01 0.08 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.439 1.087 . . . . 0.0 109.312 179.977 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 3' ' ' TYR . . . . . . . . . . . . . 11.9 t80 -114.25 -22.26 10.03 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.523 1.139 . . . . 0.0 110.979 179.998 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 4' ' ' TRP . . . . . 0.946 ' O ' ' HB3' ' A' ' 8' ' ' ALA . 23.3 m95 -93.44 -34.17 13.53 Favored 'General case' 0 C--N 1.324 -0.506 0 N-CA-C 108.013 -1.106 . . . . 0.0 108.013 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . 0.604 HD23 ' CG ' ' A' ' 2' ' ' ASN . 0.2 OUTLIER -91.74 30.65 1.32 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.476 1.11 . . . . 0.0 109.317 179.964 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -148.79 -46.92 0.15 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.483 1.115 . . . . 0.0 109.301 179.988 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 7' ' ' HIS . . . . . 0.433 ' O ' ' N ' ' A' ' 11' ' ' GLY . 23.5 m170 -86.22 -31.95 21.43 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.488 1.118 . . . . 0.0 109.575 -179.993 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . 0.946 ' HB3' ' O ' ' A' ' 4' ' ' TRP . . . -81.38 -8.77 59.79 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.473 1.108 . . . . 0.0 109.297 -179.974 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . 0.597 ' O ' ' CD1' ' A' ' 12' ' ' TYR . 0.8 OUTLIER -102.25 -42.63 5.96 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.458 1.099 . . . . 0.0 109.295 -179.964 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . 0.617 ' O ' HG23 ' A' ' 13' ' ' ILE . . . -90.57 -35.12 15.22 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.537 1.148 . . . . 0.0 109.302 179.98 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . 0.433 ' N ' ' O ' ' A' ' 7' ' ' HIS . . . -81.75 8.73 58.72 Favored Glycine 0 CA--C 1.53 0.975 0 O-C-N 124.507 1.13 . . . . 0.0 111.02 -179.971 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 12' ' ' TYR . . . . . 0.597 ' CD1' ' O ' ' A' ' 9' ' ' LYS . 0.1 OUTLIER -87.94 22.14 2.46 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.486 0.757 . . . . 0.0 111.0 179.97 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 13' ' ' ILE . . . . . 0.648 ' H ' HD13 ' A' ' 13' ' ' ILE . 0.2 OUTLIER -92.32 6.29 5.94 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.527 1.142 . . . . 0.0 109.273 179.986 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 14' ' ' VAL . . . . . . . . . . . . . 61.3 t -79.72 -25.81 12.28 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.5 1.125 . . . . 0.0 109.282 -179.973 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 15' ' ' HIS . . . . . 0.453 ' CD2' ' H ' ' A' ' 15' ' ' HIS . 0.0 OUTLIER -114.63 -17.2 11.72 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.43 1.081 . . . . 0.0 109.606 -179.981 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 16' ' ' TRP . . . . . 0.809 ' NE1' HG22 ' A' ' 17' ' ' THR . 0.4 OUTLIER -83.31 -79.63 0.19 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.509 1.13 . . . . 0.0 107.965 -179.942 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 17' ' ' THR . . . . . 0.809 HG22 ' NE1' ' A' ' 16' ' ' TRP . 0.7 OUTLIER -153.64 156.36 37.78 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.52 1.138 . . . . 0.0 110.362 -179.989 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . 0.508 ' HB2' ' O ' ' A' ' 17' ' ' THR . . . . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.473 1.108 . . . . 0.0 109.3 179.952 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 1' ' ' ILE . . . . . 0.444 ' O ' ' ND2' ' A' ' 2' ' ' ASN . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 109.277 -0.638 . . . . 0.0 109.277 . . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . 0.52 ' CB ' HD22 ' A' ' 5' ' ' LEU . 1.4 m-80 -155.96 147.97 23.27 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.542 1.151 . . . . 0.0 109.272 -179.992 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 3' ' ' TYR . . . . . 0.461 ' CE2' ' CE1' ' A' ' 7' ' ' HIS . 18.7 t80 -67.83 -16.03 63.91 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.44 1.088 . . . . 0.0 110.993 -179.954 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 4' ' ' TRP . . . . . 0.955 ' O ' ' HB3' ' A' ' 8' ' ' ALA . 39.3 m95 -95.91 -36.85 10.94 Favored 'General case' 0 C--N 1.325 -0.458 0 N-CA-C 107.99 -1.115 . . . . 0.0 107.99 -179.99 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . 0.52 HD22 ' CB ' ' A' ' 2' ' ' ASN . 0.2 OUTLIER -91.38 29.65 1.42 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.534 1.146 . . . . 0.0 109.312 179.986 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -146.09 -47.15 0.2 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.475 1.109 . . . . 0.0 109.308 179.977 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 7' ' ' HIS . . . . . 0.461 ' CE1' ' CE2' ' A' ' 3' ' ' TYR . 22.6 m170 -89.13 -36.36 15.75 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.521 1.138 . . . . 0.0 109.594 179.978 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . 0.955 ' HB3' ' O ' ' A' ' 4' ' ' TRP . . . -77.95 -10.03 59.39 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.559 1.162 . . . . 0.0 109.289 -179.943 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . 0.599 ' O ' ' CD1' ' A' ' 12' ' ' TYR . 0.0 OUTLIER -100.64 -49.12 4.29 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.533 1.146 . . . . 0.0 109.32 179.94 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -82.21 -34.71 28.82 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.442 1.089 . . . . 0.0 109.298 -179.983 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . 0.511 ' O ' HG22 ' A' ' 14' ' ' VAL . . . -82.95 10.49 57.54 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.491 1.119 . . . . 0.0 110.993 -179.993 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 12' ' ' TYR . . . . . 0.599 ' CD1' ' O ' ' A' ' 9' ' ' LYS . 0.0 OUTLIER -88.86 29.6 1.01 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.5 0.765 . . . . 0.0 110.988 -179.968 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 13' ' ' ILE . . . . . 0.853 HD12 ' N ' ' A' ' 14' ' ' VAL . 1.3 pp -103.79 -14.99 8.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.545 1.153 . . . . 0.0 109.293 179.996 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 14' ' ' VAL . . . . . 0.853 ' N ' HD12 ' A' ' 13' ' ' ILE . 2.6 m -64.67 -32.97 60.17 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.45 0 O-C-N 124.524 1.14 . . . . 0.0 109.326 -179.99 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 15' ' ' HIS . . . . . 0.495 ' H ' ' CD2' ' A' ' 15' ' ' HIS . 0.0 OUTLIER -96.43 -24.82 15.94 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.468 1.105 . . . . 0.0 109.595 179.989 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 16' ' ' TRP . . . . . 0.725 ' HD1' HG22 ' A' ' 13' ' ' ILE . 0.6 OUTLIER -91.65 -80.88 0.34 Allowed 'General case' 0 C--N 1.325 -0.463 0 N-CA-C 107.986 -1.116 . . . . 0.0 107.986 179.981 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 17' ' ' THR . . . . . 0.672 ' N ' ' CG ' ' A' ' 16' ' ' TRP . 0.3 OUTLIER 171.57 157.77 0.09 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.498 1.124 . . . . 0.0 110.372 179.979 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . 0.752 ' HB2' ' HB ' ' A' ' 13' ' ' ILE . . . . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.466 1.104 . . . . 0.0 109.329 -179.995 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 1' ' ' ILE . . . . . 0.6 HG22 ' N ' ' A' ' 2' ' ' ASN . 4.1 mt . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 109.335 -0.617 . . . . 0.0 109.335 . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . 0.667 ' CG ' HD22 ' A' ' 5' ' ' LEU . 2.2 t-20 -157.82 149.43 21.73 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.514 1.134 . . . . 0.0 109.301 179.989 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 3' ' ' TYR . . . . . 0.51 ' CZ ' ' CE1' ' A' ' 7' ' ' HIS . 17.8 t80 -93.22 -14.43 27.1 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.526 1.141 . . . . 0.0 111.015 179.977 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 4' ' ' TRP . . . . . 0.972 ' O ' ' HB3' ' A' ' 8' ' ' ALA . 35.2 m95 -93.71 -37.86 11.59 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.563 1.165 . . . . 0.0 107.992 179.954 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . 0.667 HD22 ' CG ' ' A' ' 2' ' ' ASN . 0.2 OUTLIER -91.34 26.96 2.07 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.499 1.124 . . . . 0.0 109.294 -179.991 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -140.74 -47.28 0.41 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.497 1.123 . . . . 0.0 109.277 179.979 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 7' ' ' HIS . . . . . 0.51 ' CE1' ' CZ ' ' A' ' 3' ' ' TYR . 23.1 m170 -91.77 -38.51 12.33 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.519 1.137 . . . . 0.0 109.595 -179.998 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . 0.972 ' HB3' ' O ' ' A' ' 4' ' ' TRP . . . -76.89 -10.19 59.2 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.503 1.127 . . . . 0.0 109.295 -179.986 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . 0.593 ' O ' ' CD1' ' A' ' 12' ' ' TYR . 18.8 tttt -100.18 -50.51 3.94 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.462 1.101 . . . . 0.0 109.288 179.985 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -80.09 -34.88 37.62 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.465 1.103 . . . . 0.0 109.319 179.969 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . 0.425 ' N ' ' O ' ' A' ' 7' ' ' HIS . . . -83.85 11.91 55.05 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.471 1.107 . . . . 0.0 111.015 -179.991 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 12' ' ' TYR . . . . . 0.593 ' CD1' ' O ' ' A' ' 9' ' ' LYS . 0.1 OUTLIER -88.24 21.66 2.74 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.479 0.752 . . . . 0.0 110.982 -179.982 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 13' ' ' ILE . . . . . 0.73 HG22 ' HD1' ' A' ' 16' ' ' TRP . 1.1 pp -100.06 -2.19 9.76 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.513 1.133 . . . . 0.0 109.292 -179.992 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 14' ' ' VAL . . . . . 0.697 ' N ' HD12 ' A' ' 13' ' ' ILE . 39.7 t -77.45 -20.99 14.09 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.521 0 O-C-N 124.48 1.112 . . . . 0.0 109.312 -179.988 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 15' ' ' HIS . . . . . 0.435 ' H ' ' CD2' ' A' ' 15' ' ' HIS . 0.0 OUTLIER -113.5 -15.39 12.58 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.495 1.122 . . . . 0.0 109.597 -179.978 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 16' ' ' TRP . . . . . 0.73 ' HD1' HG22 ' A' ' 13' ' ' ILE . 0.5 OUTLIER -99.2 -80.76 0.46 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.487 1.117 . . . . 0.0 108.039 179.97 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 17' ' ' THR . . . . . 0.662 ' N ' ' CG ' ' A' ' 16' ' ' TRP . 0.3 OUTLIER 172.25 159.33 0.1 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.504 1.128 . . . . 0.0 110.393 179.98 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . 0.694 ' HB2' ' HB ' ' A' ' 13' ' ' ILE . . . . . . . . 0 C--N 1.325 -0.48 0 O-C-N 124.459 1.099 . . . . 0.0 109.322 -179.983 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 1' ' ' ILE . . . . . . . . . . . . . 1.8 tp . . . . . 0 N--CA 1.454 -0.272 0 N-CA-C 109.33 -0.618 . . . . 0.0 109.33 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . 0.52 ' CG ' HD22 ' A' ' 5' ' ' LEU . 0.5 OUTLIER 74.05 152.13 0.13 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.469 1.106 . . . . 0.0 109.331 -179.974 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 3' ' ' TYR . . . . . 0.643 ' CE2' ' CE1' ' A' ' 7' ' ' HIS . 22.4 t80 -105.61 -12.74 15.83 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.554 1.159 . . . . 0.0 110.958 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 4' ' ' TRP . . . . . 0.956 ' O ' ' HB3' ' A' ' 8' ' ' ALA . 29.5 m95 -97.12 -36.04 10.6 Favored 'General case' 0 C--N 1.325 -0.48 0 N-CA-C 107.928 -1.138 . . . . 0.0 107.928 -179.964 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . 0.55 ' N ' HD13 ' A' ' 5' ' ' LEU . 0.2 OUTLIER -91.63 28.94 1.61 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.535 1.147 . . . . 0.0 109.336 -179.979 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -144.48 -47.18 0.25 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.497 1.123 . . . . 0.0 109.288 -179.983 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 7' ' ' HIS . . . . . 0.643 ' CE1' ' CE2' ' A' ' 3' ' ' TYR . 22.7 m170 -88.89 -36.79 15.76 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.496 1.122 . . . . 0.0 109.614 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . 0.956 ' HB3' ' O ' ' A' ' 4' ' ' TRP . . . -77.01 -10.64 59.5 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.469 1.105 . . . . 0.0 109.345 179.962 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . 0.598 ' O ' ' CD1' ' A' ' 12' ' ' TYR . 0.6 OUTLIER -100.09 -50.69 3.9 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.51 1.131 . . . . 0.0 109.273 -179.971 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -80.31 -34.77 36.51 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.53 1.144 . . . . 0.0 109.28 -179.939 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . 0.428 ' N ' ' O ' ' A' ' 7' ' ' HIS . . . -83.49 11.33 56.3 Favored Glycine 0 CA--C 1.53 1.023 0 O-C-N 124.523 1.14 . . . . 0.0 110.969 -179.966 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 12' ' ' TYR . . . . . 0.598 ' CD1' ' O ' ' A' ' 9' ' ' LYS . 0.0 OUTLIER -88.16 21.45 2.78 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.519 0.776 . . . . 0.0 110.978 179.995 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 13' ' ' ILE . . . . . 0.728 HG22 ' HD1' ' A' ' 16' ' ' TRP . 1.1 pp -99.64 -2.31 9.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.488 1.118 . . . . 0.0 109.292 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 14' ' ' VAL . . . . . 0.702 ' N ' HD12 ' A' ' 13' ' ' ILE . 98.9 t -77.26 -21.25 14.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.54 1.15 . . . . 0.0 109.271 -179.973 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 15' ' ' HIS . . . . . 0.439 ' CD2' ' N ' ' A' ' 15' ' ' HIS . 0.0 OUTLIER -113.13 -15.74 12.72 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.463 1.102 . . . . 0.0 109.563 -179.971 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 16' ' ' TRP . . . . . 0.728 ' HD1' HG22 ' A' ' 13' ' ' ILE . 0.5 OUTLIER -98.87 -80.71 0.46 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.47 1.107 . . . . 0.0 108.032 179.999 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 17' ' ' THR . . . . . 0.667 ' N ' ' CG ' ' A' ' 16' ' ' TRP . 0.3 OUTLIER 172.27 159.31 0.1 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.485 1.116 . . . . 0.0 110.343 179.953 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . 0.701 ' HB2' ' HB ' ' A' ' 13' ' ' ILE . . . . . . . . 0 C--N 1.324 -0.5 0 O-C-N 124.497 1.123 . . . . 0.0 109.325 179.985 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 1' ' ' ILE . . . . . . . . . . . . . 1.8 tp . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 109.323 -0.621 . . . . 0.0 109.323 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . 0.524 ' CG ' HD22 ' A' ' 5' ' ' LEU . 0.5 OUTLIER 73.76 152.63 0.13 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.478 1.112 . . . . 0.0 109.3 179.996 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 3' ' ' TYR . . . . . 0.584 ' CE2' ' CE1' ' A' ' 7' ' ' HIS . 16.8 t80 -107.7 -8.85 15.97 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.482 1.114 . . . . 0.0 111.022 179.971 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 4' ' ' TRP . . . . . 0.975 ' O ' ' HB3' ' A' ' 8' ' ' ALA . 38.2 m95 -100.83 -37.72 8.57 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.495 1.122 . . . . 0.0 108.0 179.976 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . 0.588 ' N ' HD13 ' A' ' 5' ' ' LEU . 0.2 OUTLIER -91.21 26.8 2.08 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.456 1.097 . . . . 0.0 109.346 -179.995 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -142.66 -47.39 0.33 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.432 1.082 . . . . 0.0 109.311 -179.967 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 7' ' ' HIS . . . . . 0.584 ' CE1' ' CE2' ' A' ' 3' ' ' TYR . 22.6 m170 -90.07 -37.96 13.9 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.512 1.133 . . . . 0.0 109.625 179.942 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . 0.975 ' HB3' ' O ' ' A' ' 4' ' ' TRP . . . -77.44 -9.83 59.11 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.553 1.158 . . . . 0.0 109.314 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . 0.581 ' O ' ' CD1' ' A' ' 12' ' ' TYR . 6.0 tttt -100.6 -48.82 4.39 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.506 1.128 . . . . 0.0 109.275 -179.96 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -81.73 -35.01 30.2 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.478 1.111 . . . . 0.0 109.326 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . 0.423 ' N ' ' O ' ' A' ' 7' ' ' HIS . . . -83.6 11.66 55.25 Favored Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.528 1.142 . . . . 0.0 110.993 179.995 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 12' ' ' TYR . . . . . 0.592 ' CD1' ' C ' ' A' ' 12' ' ' TYR . 0.0 OUTLIER -88.9 27.22 1.37 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.485 0.756 . . . . 0.0 110.983 179.977 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 13' ' ' ILE . . . . . 0.88 HD12 ' N ' ' A' ' 14' ' ' VAL . 1.6 pp -110.16 -17.9 7.96 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.512 1.133 . . . . 0.0 109.301 179.984 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 14' ' ' VAL . . . . . 0.88 ' N ' HD12 ' A' ' 13' ' ' ILE . 91.2 t -71.38 -15.22 18.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.489 1.118 . . . . 0.0 109.349 -179.998 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 15' ' ' HIS . . . . . 0.481 ' CD2' ' HA ' ' A' ' 12' ' ' TYR . 0.0 OUTLIER -114.29 -15.55 12.14 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.557 1.16 . . . . 0.0 109.595 179.982 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 16' ' ' TRP . . . . . 0.818 ' NE1' HG22 ' A' ' 17' ' ' THR . 0.3 OUTLIER -96.61 -78.66 0.46 Allowed 'General case' 0 C--N 1.325 -0.463 0 N-CA-C 107.995 -1.113 . . . . 0.0 107.995 -179.997 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 17' ' ' THR . . . . . 0.818 HG22 ' NE1' ' A' ' 16' ' ' TRP . 0.7 OUTLIER -151.64 159.03 44.2 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.5 1.125 . . . . 0.0 110.402 -179.993 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . 0.516 ' HB2' ' O ' ' A' ' 17' ' ' THR . . . . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.489 1.118 . . . . 0.0 109.308 -179.97 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 1' ' ' ILE . . . . . . . . . . . . . 7.3 tt . . . . . 0 N--CA 1.454 -0.253 0 N-CA-C 109.318 -0.623 . . . . 0.0 109.318 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . 0.452 ' CG ' ' CD2' ' A' ' 5' ' ' LEU . 1.1 m-80 172.54 152.21 0.07 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.51 1.131 . . . . 0.0 109.297 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 3' ' ' TYR . . . . . 0.499 ' CZ ' ' ND1' ' A' ' 7' ' ' HIS . 18.6 t80 -113.76 -14.36 12.56 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.55 1.156 . . . . 0.0 111.037 179.976 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 4' ' ' TRP . . . . . 0.981 ' O ' ' HB3' ' A' ' 8' ' ' ALA . 39.5 m95 -93.36 -38.42 11.49 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.493 1.121 . . . . 0.0 108.053 -179.998 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . 0.627 ' N ' HD13 ' A' ' 5' ' ' LEU . 0.2 OUTLIER -91.11 26.27 2.21 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.457 1.098 . . . . 0.0 109.261 179.996 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -139.88 -46.84 0.44 Allowed 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.496 1.122 . . . . 0.0 109.272 -179.955 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 7' ' ' HIS . . . . . 0.499 ' ND1' ' CZ ' ' A' ' 3' ' ' TYR . 22.9 m170 -93.29 -38.89 11.27 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.507 1.129 . . . . 0.0 109.618 179.99 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . 0.981 ' HB3' ' O ' ' A' ' 4' ' ' TRP . . . -76.34 -8.63 57.52 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.513 1.133 . . . . 0.0 109.277 -179.988 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . 0.6 ' O ' ' CD1' ' A' ' 12' ' ' TYR . 0.0 OUTLIER -99.96 -46.66 5.28 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.549 1.155 . . . . 0.0 109.339 179.992 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . 0.517 ' N ' ' CD ' ' A' ' 9' ' ' LYS . . . -79.33 -37.03 38.52 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.49 1.119 . . . . 0.0 109.273 -179.997 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -84.73 13.62 51.89 Favored Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.511 1.132 . . . . 0.0 111.081 179.939 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 12' ' ' TYR . . . . . 0.6 ' CD1' ' O ' ' A' ' 9' ' ' LYS . 0.1 OUTLIER -87.18 17.66 4.16 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.471 0.748 . . . . 0.0 111.03 179.999 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 13' ' ' ILE . . . . . 0.576 HD13 ' H ' ' A' ' 13' ' ' ILE . 0.2 OUTLIER -86.1 -20.27 8.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.48 1.113 . . . . 0.0 109.302 179.986 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 14' ' ' VAL . . . . . . . . . . . . . 42.0 t -57.76 -17.71 8.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.534 1.146 . . . . 0.0 109.299 -179.994 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 15' ' ' HIS . . . . . 0.471 ' CD2' ' N ' ' A' ' 15' ' ' HIS . 0.0 OUTLIER -118.08 -38.65 3.18 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.502 1.126 . . . . 0.0 109.614 -179.998 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 16' ' ' TRP . . . . . 0.82 ' NE1' HG22 ' A' ' 17' ' ' THR . 0.2 OUTLIER -64.5 -78.3 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.485 0 N-CA-C 107.992 -1.114 . . . . 0.0 107.992 179.991 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 17' ' ' THR . . . . . 0.82 HG22 ' NE1' ' A' ' 16' ' ' TRP . 0.7 OUTLIER -152.14 167.74 27.54 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.514 1.134 . . . . 0.0 110.395 -179.979 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . 0.515 ' HB2' ' O ' ' A' ' 17' ' ' THR . . . . . . . . 0 C--N 1.325 -0.461 0 O-C-N 124.478 1.111 . . . . 0.0 109.295 179.976 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 1' ' ' ILE . . . . . 0.417 ' CG2' ' N ' ' A' ' 2' ' ' ASN . 3.8 mt . . . . . 0 N--CA 1.453 -0.297 0 N-CA-C 109.343 -0.614 . . . . 0.0 109.343 . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . 0.417 ' N ' ' CG2' ' A' ' 1' ' ' ILE . 8.4 m120 -169.61 143.57 2.76 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.491 1.119 . . . . 0.0 109.278 179.981 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 3' ' ' TYR . . . . . . . . . . . . . 12.2 t80 -113.76 -24.41 9.17 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.483 1.114 . . . . 0.0 111.039 179.965 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 4' ' ' TRP . . . . . 0.965 ' O ' ' HB3' ' A' ' 8' ' ' ALA . 45.6 m95 -89.77 -38.65 13.66 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.491 1.119 . . . . 0.0 108.013 179.957 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . 0.606 ' N ' HD13 ' A' ' 5' ' ' LEU . 0.2 OUTLIER -91.37 27.03 2.05 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.454 1.096 . . . . 0.0 109.299 -179.971 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -142.71 -46.78 0.32 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.454 1.096 . . . . 0.0 109.309 179.98 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 22.5 m170 -92.33 -35.91 13.48 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.435 1.085 . . . . 0.0 109.553 179.992 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . 0.965 ' HB3' ' O ' ' A' ' 4' ' ' TRP . . . -80.93 -7.9 59.62 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.491 1.119 . . . . 0.0 109.291 -179.978 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . 0.58 ' O ' ' CD1' ' A' ' 12' ' ' TYR . 0.0 OUTLIER -99.99 -46.87 5.2 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.478 1.111 . . . . 0.0 109.313 179.992 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . 0.533 ' N ' ' CD ' ' A' ' 9' ' ' LYS . . . -79.25 -37.02 39.0 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.553 1.158 . . . . 0.0 109.281 179.984 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . -84.96 14.81 46.9 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.499 1.124 . . . . 0.0 111.028 179.98 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 12' ' ' TYR . . . . . 0.58 ' CD1' ' O ' ' A' ' 9' ' ' LYS . 0.1 OUTLIER -88.85 25.0 1.88 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.457 0.739 . . . . 0.0 111.003 -179.986 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 13' ' ' ILE . . . . . 0.423 HG23 ' O ' ' A' ' 10' ' ' ALA . 0.0 OUTLIER -90.54 8.97 3.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.488 1.118 . . . . 0.0 109.303 179.996 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 14' ' ' VAL . . . . . . . . . . . . . 73.7 t -78.95 -28.04 13.71 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.513 1.133 . . . . 0.0 109.29 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 15' ' ' HIS . . . . . 0.446 ' H ' ' CD2' ' A' ' 15' ' ' HIS . 0.0 OUTLIER -114.62 -18.3 11.46 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.496 1.123 . . . . 0.0 109.613 -179.998 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 16' ' ' TRP . . . . . 0.817 ' NE1' HG22 ' A' ' 17' ' ' THR . 0.5 OUTLIER -80.28 -80.02 0.14 Allowed 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.491 1.119 . . . . 0.0 108.005 -179.996 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 17' ' ' THR . . . . . 0.817 HG22 ' NE1' ' A' ' 16' ' ' TRP . 0.7 OUTLIER -153.35 156.92 39.24 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.441 1.088 . . . . 0.0 110.376 -179.958 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . 0.51 ' HB2' ' O ' ' A' ' 17' ' ' THR . . . . . . . . 0 C--N 1.324 -0.506 0 O-C-N 124.506 1.129 . . . . 0.0 109.344 -179.997 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 1' ' ' ILE . . . . . 0.698 HG22 ' N ' ' A' ' 2' ' ' ASN . 31.6 mm . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 109.241 -0.651 . . . . 0.0 109.241 . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . 0.698 ' N ' HG22 ' A' ' 1' ' ' ILE . 54.3 t30 -162.35 148.78 13.17 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.549 1.155 . . . . 0.0 109.312 -179.987 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 3' ' ' TYR . . . . . 0.628 ' CZ ' ' CE1' ' A' ' 7' ' ' HIS . 21.5 t80 -63.22 -19.63 64.7 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.437 1.085 . . . . 0.0 110.97 -179.935 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 4' ' ' TRP . . . . . 0.969 ' O ' ' HB3' ' A' ' 8' ' ' ALA . 31.4 m95 -87.03 -37.47 17.45 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.504 1.128 . . . . 0.0 108.002 179.969 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . 0.605 HD22 ' HB3' ' A' ' 2' ' ' ASN . 0.2 OUTLIER -92.05 27.6 2.1 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.532 1.145 . . . . 0.0 109.308 179.992 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -138.74 -46.77 0.49 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.52 1.138 . . . . 0.0 109.286 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 7' ' ' HIS . . . . . 0.628 ' CE1' ' CZ ' ' A' ' 3' ' ' TYR . 24.5 m170 -92.08 -40.71 10.91 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.475 1.11 . . . . 0.0 109.608 179.982 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . 0.969 ' HB3' ' O ' ' A' ' 4' ' ' TRP . . . -71.56 -8.17 52.31 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.569 1.168 . . . . 0.0 109.267 -179.952 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . 0.586 ' O ' ' CD1' ' A' ' 12' ' ' TYR . 0.1 OUTLIER -99.43 -48.91 4.61 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.505 1.128 . . . . 0.0 109.321 179.988 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . 0.469 ' O ' HG23 ' A' ' 13' ' ' ILE . . . -76.9 -37.0 56.25 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.502 1.127 . . . . 0.0 109.31 179.994 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . 0.413 ' N ' ' O ' ' A' ' 7' ' ' HIS . . . -85.18 14.44 49.78 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.471 1.107 . . . . 0.0 110.975 -179.985 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 12' ' ' TYR . . . . . 0.59 ' CD1' ' C ' ' A' ' 12' ' ' TYR . 0.0 OUTLIER -87.5 17.65 4.42 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.512 0.772 . . . . 0.0 110.978 -179.991 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 13' ' ' ILE . . . . . 0.537 HD13 ' H ' ' A' ' 13' ' ' ILE . 0.2 OUTLIER -85.83 -20.89 7.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.462 1.101 . . . . 0.0 109.289 -179.992 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 14' ' ' VAL . . . . . . . . . . . . . 73.9 t -56.89 -18.19 6.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.494 1.122 . . . . 0.0 109.324 179.963 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 15' ' ' HIS . . . . . 0.454 ' CD2' ' N ' ' A' ' 15' ' ' HIS . 0.0 OUTLIER -117.72 -38.59 3.25 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.472 1.107 . . . . 0.0 109.574 -179.984 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 16' ' ' TRP . . . . . 0.82 ' NE1' HG22 ' A' ' 17' ' ' THR . 0.2 OUTLIER -64.55 -78.16 0.05 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.518 1.136 . . . . 0.0 107.973 -179.997 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 17' ' ' THR . . . . . 0.82 HG22 ' NE1' ' A' ' 16' ' ' TRP . 0.7 OUTLIER -152.14 168.18 26.12 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.5 1.125 . . . . 0.0 110.389 179.975 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . 0.488 ' HB2' ' O ' ' A' ' 17' ' ' THR . . . . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.552 1.158 . . . . 0.0 109.3 180.0 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 1' ' ' ILE . . . . . . . . . . . . . 8.2 mt . . . . . 0 N--CA 1.453 -0.311 0 N-CA-C 109.253 -0.647 . . . . 0.0 109.253 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . 0.663 ' CG ' HD22 ' A' ' 5' ' ' LEU . 1.1 t-20 172.77 152.1 0.08 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.529 1.143 . . . . 0.0 109.295 -179.988 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 3' ' ' TYR . . . . . 0.473 ' CE2' ' CE1' ' A' ' 7' ' ' HIS . 16.0 t80 -98.8 -10.93 22.34 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.529 1.143 . . . . 0.0 111.015 179.97 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 4' ' ' TRP . . . . . 0.97 ' O ' ' HB3' ' A' ' 8' ' ' ALA . 40.5 m95 -97.71 -38.37 9.52 Favored 'General case' 0 C--N 1.325 -0.499 0 N-CA-C 107.984 -1.117 . . . . 0.0 107.984 -179.97 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . 0.663 HD22 ' CG ' ' A' ' 2' ' ' ASN . 0.2 OUTLIER -91.15 26.35 2.2 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.479 1.112 . . . . 0.0 109.306 -179.985 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -140.85 -47.42 0.41 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.544 1.153 . . . . 0.0 109.292 -179.982 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 7' ' ' HIS . . . . . 0.473 ' CE1' ' CE2' ' A' ' 3' ' ' TYR . 22.6 m170 -91.61 -38.82 12.23 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.505 1.128 . . . . 0.0 109.596 179.978 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . 0.97 ' HB3' ' O ' ' A' ' 4' ' ' TRP . . . -76.69 -10.09 59.13 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.475 1.109 . . . . 0.0 109.256 -179.988 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . 0.59 ' O ' ' CD1' ' A' ' 12' ' ' TYR . 0.0 OUTLIER -100.24 -49.8 4.15 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.516 1.135 . . . . 0.0 109.305 -179.987 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -80.24 -35.04 36.67 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.468 1.105 . . . . 0.0 109.302 179.977 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . 0.613 ' O ' HG22 ' A' ' 14' ' ' VAL . . . -84.05 12.49 53.72 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.5 1.125 . . . . 0.0 110.985 -179.999 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 12' ' ' TYR . . . . . 0.59 ' CD1' ' O ' ' A' ' 9' ' ' LYS . 0.0 OUTLIER -89.09 25.57 1.81 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.507 0.769 . . . . 0.0 110.994 179.994 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 13' ' ' ILE . . . . . 0.477 HG12 ' N ' ' A' ' 14' ' ' VAL . 0.1 OUTLIER -100.87 -30.54 3.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.486 1.116 . . . . 0.0 109.278 -179.952 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 14' ' ' VAL . . . . . 0.613 HG22 ' O ' ' A' ' 11' ' ' GLY . 0.5 OUTLIER -48.91 -30.27 3.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.501 1.125 . . . . 0.0 109.279 -179.981 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 15' ' ' HIS . . . . . 0.484 ' CD2' HG23 ' A' ' 14' ' ' VAL . 0.0 OUTLIER -98.5 -38.49 9.16 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.539 1.149 . . . . 0.0 109.612 -179.995 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 16' ' ' TRP . . . . . 0.709 ' NE1' HG22 ' A' ' 17' ' ' THR . 0.2 OUTLIER -70.59 -78.4 0.08 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.5 1.125 . . . . 0.0 108.0 179.96 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 17' ' ' THR . . . . . 0.709 HG22 ' NE1' ' A' ' 16' ' ' TRP . 0.6 OUTLIER -157.75 -172.22 3.86 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.495 1.122 . . . . 0.0 110.419 -179.999 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 18' ' ' ALA . . . . . 0.671 ' N ' HG23 ' A' ' 17' ' ' THR . . . . . . . . 0 C--N 1.326 -0.455 0 O-C-N 124.475 1.109 . . . . 0.0 109.256 179.957 . . . . . . . . 1 1 . 1 stop_ save_