data_1omq_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 1omq _Structure_validation_residue.Date_analyzed 2016-10-06 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 ' 43' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 110.317 -0.253 . . . . 0.0 110.317 . . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 44' ' ' GLN . . . . . 0.446 ' HA ' ' CG1' ' A' ' 47' ' ' ILE . 12.4 mt-30 -131.83 24.18 4.65 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.521 1.138 . . . . 0.0 110.295 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 45' ' ' ILE . . . . . 0.559 HG22 ' CE1' ' A' ' 49' ' ' PHE . 4.8 mt -110.99 -18.7 7.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.52 1.138 . . . . 0.0 109.278 -179.971 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 19.2 tttt -94.92 -13.18 25.63 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.535 1.147 . . . . 0.0 109.314 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 47' ' ' ILE . . . . . 0.446 ' CG1' ' HA ' ' A' ' 44' ' ' GLN . 1.2 pp -104.0 -13.86 8.74 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.475 1.109 . . . . 0.0 109.284 -179.964 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 48' ' ' TRP . . . . . 0.41 ' N ' HD11 ' A' ' 47' ' ' ILE . 0.0 OUTLIER -93.7 -31.62 14.36 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.546 1.154 . . . . 0.0 108.018 179.96 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 49' ' ' PHE . . . . . 0.559 ' CE1' HG22 ' A' ' 45' ' ' ILE . 3.8 m-30 -66.94 -33.56 75.85 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.53 1.144 . . . . 0.0 110.961 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 50' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -85.71 -12.04 52.18 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.505 1.128 . . . . 0.0 110.296 -179.983 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 51' ' ' ASN . . . . . . . . . . . . . 3.0 m-80 -89.55 -40.69 12.47 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.503 1.127 . . . . 0.0 109.289 -180.0 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -69.98 -22.31 63.15 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.492 1.12 . . . . 0.0 110.289 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.13 -18.38 57.76 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.502 1.126 . . . . 0.0 110.331 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 0.8 OUTLIER -81.91 -18.42 43.73 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.501 1.125 . . . . 0.0 110.981 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -62.8 -44.23 96.71 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.468 1.105 . . . . 0.0 109.291 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 56' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -46.11 -53.69 9.9 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.499 1.124 . . . . 0.0 107.978 -179.98 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 57' ' ' LYS . . . . . . . . . . . . . 1.8 ttpt . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.488 1.117 . . . . 0.0 109.295 179.998 . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 43' ' ' ARG . . . . . 0.412 ' NH1' ' HB2' ' A' ' 43' ' ' ARG . 2.4 mtm105 . . . . . 0 N--CA 1.452 -0.34 0 N-CA-C 110.336 -0.246 . . . . 0.0 110.336 . . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 44' ' ' GLN . . . . . 0.449 ' HA ' ' CG1' ' A' ' 47' ' ' ILE . 9.2 mt-30 -149.94 24.42 0.85 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.423 1.077 . . . . 0.0 110.312 -179.977 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 1.4 mp -112.11 -15.2 10.33 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.475 1.109 . . . . 0.0 109.299 179.969 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -98.21 -9.94 24.85 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.563 1.164 . . . . 0.0 109.294 179.928 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 47' ' ' ILE . . . . . 0.449 ' CG1' ' HA ' ' A' ' 44' ' ' GLN . 1.2 pp -103.66 -14.99 8.29 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.448 1.092 . . . . 0.0 109.276 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 48' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -90.04 -38.62 13.47 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.141 . . . . 0.0 108.007 -179.968 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 49' ' ' PHE . . . . . . . . . . . . . 8.0 m-30 -60.69 -34.12 73.88 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.556 1.16 . . . . 0.0 110.982 179.973 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 50' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -71.78 -33.23 68.43 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.551 1.157 . . . . 0.0 110.333 -179.973 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 51' ' ' ASN . . . . . . . . . . . . . 5.7 m120 -68.98 -50.7 46.69 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.519 1.137 . . . . 0.0 109.252 179.976 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -70.97 -7.35 45.51 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.515 1.135 . . . . 0.0 110.343 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 2.3 ttt180 -79.98 -20.45 45.48 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.421 1.075 . . . . 0.0 110.236 -179.948 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 1.2 mtt -117.73 29.73 7.67 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.433 1.083 . . . . 0.0 111.056 179.995 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -125.34 -44.59 1.86 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.488 1.118 . . . . 0.0 109.335 179.967 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 56' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -51.08 -49.76 60.04 Favored 'General case' 0 C--N 1.324 -0.516 0 N-CA-C 107.95 -1.13 . . . . 0.0 107.95 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 57' ' ' LYS . . . . . . . . . . . . . 1.5 tptt . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.465 1.103 . . . . 0.0 109.282 -179.933 . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 6.6 mtp180 . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 110.285 -0.265 . . . . 0.0 110.285 . . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 44' ' ' GLN . . . . . 0.469 ' CG ' HD11 ' A' ' 47' ' ' ILE . 2.7 tt0 -127.24 11.25 6.94 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.461 1.101 . . . . 0.0 110.329 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 45' ' ' ILE . . . . . 0.567 HG22 ' CZ ' ' A' ' 49' ' ' PHE . 1.4 mp -107.77 -16.82 8.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.504 1.128 . . . . 0.0 109.309 179.989 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 5.8 mmtp -94.38 -16.98 22.98 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.447 1.092 . . . . 0.0 109.347 179.948 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 47' ' ' ILE . . . . . 0.469 HD11 ' CG ' ' A' ' 44' ' ' GLN . 1.0 OUTLIER -99.24 -9.7 8.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.569 1.168 . . . . 0.0 109.273 179.989 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 48' ' ' TRP . . . . . 0.414 ' N ' HD12 ' A' ' 47' ' ' ILE . 0.0 OUTLIER -94.77 -36.31 11.75 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.523 1.139 . . . . 0.0 108.029 -179.978 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 49' ' ' PHE . . . . . 0.567 ' CZ ' HG22 ' A' ' 45' ' ' ILE . 7.8 m-30 -64.15 -33.07 74.94 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.51 1.131 . . . . 0.0 111.022 179.944 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 50' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -84.33 -3.61 58.37 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.522 1.139 . . . . 0.0 110.323 179.971 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 51' ' ' ASN . . . . . . . . . . . . . 2.5 m120 -93.32 -44.01 8.51 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.503 1.127 . . . . 0.0 109.269 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -75.3 -16.55 60.42 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.507 1.129 . . . . 0.0 110.315 -179.973 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 2.6 ttp180 -92.72 20.48 6.42 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.486 1.116 . . . . 0.0 110.348 179.966 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -113.56 -22.47 10.28 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.477 1.111 . . . . 0.0 111.04 179.979 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -58.77 -53.69 55.5 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.489 1.118 . . . . 0.0 109.313 -179.993 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 56' ' ' TRP . . . . . . . . . . . . . 50.9 m95 -104.31 71.74 1.03 Allowed 'General case' 0 C--N 1.325 -0.464 0 N-CA-C 107.951 -1.129 . . . . 0.0 107.951 180.0 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 57' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.524 1.14 . . . . 0.0 109.338 179.9 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.452 -0.344 0 N-CA-C 110.33 -0.248 . . . . 0.0 110.33 . . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 44' ' ' GLN . . . . . 0.438 ' HA ' ' CD1' ' A' ' 47' ' ' ILE . 30.3 mt-30 -97.18 21.12 10.33 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.553 1.158 . . . . 0.0 110.335 179.964 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 45' ' ' ILE . . . . . 0.479 HG12 ' CE1' ' A' ' 49' ' ' PHE . 0.0 OUTLIER -112.21 -15.06 10.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.467 1.105 . . . . 0.0 109.288 179.97 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -98.63 -11.79 21.74 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.548 1.155 . . . . 0.0 109.314 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 47' ' ' ILE . . . . . 0.438 ' CD1' ' HA ' ' A' ' 44' ' ' GLN . 1.2 pp -104.13 -14.74 8.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.492 1.12 . . . . 0.0 109.285 179.993 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 48' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -92.96 -32.07 14.68 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.572 1.17 . . . . 0.0 107.952 -179.95 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 49' ' ' PHE . . . . . 0.479 ' CE1' HG12 ' A' ' 45' ' ' ILE . 6.2 m-30 -66.04 -33.75 76.51 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.538 1.149 . . . . 0.0 110.919 -179.953 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 50' ' ' GLN . . . . . . . . . . . . . 5.4 tt0 -81.5 -31.64 32.78 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.551 1.157 . . . . 0.0 110.27 -179.947 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 51' ' ' ASN . . . . . 0.412 ' ND2' ' O ' ' A' ' 47' ' ' ILE . 44.9 m-20 -73.19 -33.53 65.47 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.484 1.115 . . . . 0.0 109.285 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -76.96 -21.34 54.93 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.474 1.109 . . . . 0.0 110.275 -179.952 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 53' ' ' ARG . . . . . 0.501 ' O ' ' CB ' ' A' ' 54' ' ' MET . 11.1 mtp180 -115.0 68.36 0.7 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.535 1.147 . . . . 0.0 110.272 -179.959 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 54' ' ' MET . . . . . 0.501 ' CB ' ' O ' ' A' ' 53' ' ' ARG . 0.0 OUTLIER 161.05 -26.36 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.505 1.128 . . . . 0.0 110.972 179.971 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 1.3 ttpm? -71.24 -34.94 71.23 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.506 1.129 . . . . 0.0 109.289 -179.973 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 56' ' ' TRP . . . . . . . . . . . . . 33.9 m95 -114.59 66.43 0.68 Allowed 'General case' 0 C--N 1.325 -0.459 0 N-CA-C 108.021 -1.103 . . . . 0.0 108.021 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 57' ' ' LYS . . . . . . . . . . . . . 19.7 tttt . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.572 1.17 . . . . 0.0 109.232 -179.984 . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 43' ' ' ARG . . . . . 0.41 ' C ' ' CG ' ' A' ' 44' ' ' GLN . 2.2 ttt180 . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 110.329 -0.249 . . . . 0.0 110.329 . . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 44' ' ' GLN . . . . . 0.423 ' HA ' ' CG1' ' A' ' 47' ' ' ILE . 3.3 pt20 39.26 37.27 0.24 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.467 1.104 . . . . 0.0 110.305 -179.979 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -116.27 -7.88 12.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.509 1.131 . . . . 0.0 109.331 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -112.26 10.08 20.02 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.523 1.14 . . . . 0.0 109.303 -180.0 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 47' ' ' ILE . . . . . 0.423 ' CG1' ' HA ' ' A' ' 44' ' ' GLN . 1.3 pp -110.44 -25.5 3.53 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.507 1.129 . . . . 0.0 109.268 179.96 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 48' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -85.83 -32.1 21.92 Favored 'General case' 0 C--N 1.325 -0.49 0 N-CA-C 108.01 -1.107 . . . . 0.0 108.01 179.97 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 49' ' ' PHE . . . . . . . . . . . . . 4.8 m-30 -64.61 -30.36 71.39 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.455 1.097 . . . . 0.0 111.032 -179.982 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 50' ' ' GLN . . . . . . . . . . . . . 1.2 tt0 -68.68 -35.6 77.43 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.498 1.123 . . . . 0.0 110.272 179.968 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 51' ' ' ASN . . . . . . . . . . . . . 18.1 m-20 -76.59 -34.55 58.41 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.551 1.157 . . . . 0.0 109.249 -179.974 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -95.72 12.67 29.07 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.436 1.085 . . . . 0.0 110.326 179.981 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 53' ' ' ARG . . . . . 0.432 ' O ' ' N ' ' A' ' 56' ' ' TRP . 0.0 OUTLIER -80.24 52.96 1.67 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.553 1.158 . . . . 0.0 110.274 179.98 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 54' ' ' MET . . . . . 0.431 ' O ' ' N ' ' A' ' 57' ' ' LYS . 6.6 ttt 38.71 58.23 1.73 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.43 1.081 . . . . 0.0 111.01 -179.958 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 47.95 43.16 17.47 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.445 1.09 . . . . 0.0 109.342 -179.957 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 56' ' ' TRP . . . . . 0.432 ' N ' ' O ' ' A' ' 53' ' ' ARG . 13.9 m95 65.13 35.59 7.81 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.496 1.123 . . . . 0.0 108.038 179.996 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 57' ' ' LYS . . . . . 0.431 ' N ' ' O ' ' A' ' 54' ' ' MET . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.432 0 O-C-N 124.455 1.097 . . . . 0.0 109.3 -179.987 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.359 0 N-CA-C 110.348 -0.242 . . . . 0.0 110.348 . . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 44' ' ' GLN . . . . . 0.458 ' CA ' HD13 ' A' ' 47' ' ' ILE . 3.7 mt-30 -101.03 34.63 2.45 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.469 1.106 . . . . 0.0 110.305 179.958 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 45' ' ' ILE . . . . . 0.603 ' O ' ' CD2' ' A' ' 49' ' ' PHE . 5.7 mt -111.14 -23.6 4.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.442 1.089 . . . . 0.0 109.289 -179.982 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 24.8 pttt -90.24 -20.21 23.26 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.496 1.123 . . . . 0.0 109.321 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 47' ' ' ILE . . . . . 0.458 HD13 ' CA ' ' A' ' 44' ' ' GLN . 0.9 OUTLIER -94.85 -7.74 9.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.577 1.173 . . . . 0.0 109.262 -179.961 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 48' ' ' TRP . . . . . 0.42 ' N ' HD11 ' A' ' 47' ' ' ILE . 0.0 OUTLIER -90.48 -46.49 8.3 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.503 1.127 . . . . 0.0 108.01 -179.98 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 49' ' ' PHE . . . . . 0.603 ' CD2' ' O ' ' A' ' 45' ' ' ILE . 22.3 m-85 -55.63 -37.54 68.33 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.537 1.148 . . . . 0.0 110.958 -179.981 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 50' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -82.64 -11.64 58.23 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.489 1.118 . . . . 0.0 110.262 -179.937 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 51' ' ' ASN . . . . . . . . . . . . . 14.9 m-20 -85.5 -37.52 19.61 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.474 1.109 . . . . 0.0 109.378 179.919 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -78.21 -22.14 48.97 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.472 1.108 . . . . 0.0 110.343 179.978 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 33.5 mtt-85 -63.66 -21.4 66.36 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.484 1.115 . . . . 0.0 110.32 -179.98 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 5.7 ttm -71.73 -22.47 61.62 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.538 1.149 . . . . 0.0 110.921 -179.937 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -82.77 -32.93 27.52 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.548 1.155 . . . . 0.0 109.317 179.947 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 56' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -48.55 -57.05 6.75 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.501 1.126 . . . . 0.0 108.039 179.939 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 57' ' ' LYS . . . . . . . . . . . . . 1.5 ptmt . . . . . 0 C--N 1.324 -0.521 0 O-C-N 124.567 1.167 . . . . 0.0 109.335 179.961 . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 1.7 mtt180 . . . . . 0 N--CA 1.452 -0.352 0 N-CA-C 110.352 -0.24 . . . . 0.0 110.352 . . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 44' ' ' GLN . . . . . 0.467 ' HA ' ' CG1' ' A' ' 47' ' ' ILE . 0.1 OUTLIER 52.56 20.7 1.57 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.484 1.115 . . . . 0.0 110.22 179.9 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 45' ' ' ILE . . . . . 0.521 HG13 ' CZ ' ' A' ' 49' ' ' PHE . 1.1 tp -108.33 -13.84 10.16 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.542 1.151 . . . . 0.0 109.277 -179.95 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -99.5 -14.9 18.87 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.522 1.139 . . . . 0.0 109.28 -179.977 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 47' ' ' ILE . . . . . 0.467 ' CG1' ' HA ' ' A' ' 44' ' ' GLN . 1.1 pp -101.43 -12.73 8.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.52 1.138 . . . . 0.0 109.28 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 48' ' ' TRP . . . . . 0.401 ' N ' HD11 ' A' ' 47' ' ' ILE . 0.0 OUTLIER -91.49 -39.26 12.04 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.514 1.134 . . . . 0.0 107.984 -179.993 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 49' ' ' PHE . . . . . 0.521 ' CZ ' HG13 ' A' ' 45' ' ' ILE . 12.4 m-30 -60.33 -34.48 73.88 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.513 1.133 . . . . 0.0 110.954 -179.917 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 50' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -73.38 -34.36 65.51 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.494 1.121 . . . . 0.0 110.358 179.979 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 51' ' ' ASN . . . . . 0.439 ' ND2' ' O ' ' A' ' 47' ' ' ILE . 1.9 m-80 -61.25 -38.32 86.27 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.442 1.089 . . . . 0.0 109.367 179.919 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -81.21 -22.17 39.02 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.558 1.161 . . . . 0.0 110.336 179.956 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -73.98 -16.5 61.07 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.367 1.042 . . . . 0.0 110.302 179.978 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -84.02 -19.95 33.61 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.5 1.125 . . . . 0.0 111.003 -179.943 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -63.18 -45.84 89.88 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.426 1.079 . . . . 0.0 109.271 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 56' ' ' TRP . . . . . . . . . . . . . 3.4 m0 -49.66 -50.41 43.49 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.553 1.158 . . . . 0.0 108.057 -179.95 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 57' ' ' LYS . . . . . . . . . . . . . 1.1 pptp? . . . . . 0 C--N 1.326 -0.452 0 O-C-N 124.518 1.136 . . . . 0.0 109.346 179.921 . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 110.245 -0.28 . . . . 0.0 110.245 . . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 44' ' ' GLN . . . . . 0.446 ' HA ' ' CD1' ' A' ' 47' ' ' ILE . 1.7 tt0 64.43 11.97 6.95 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.481 1.113 . . . . 0.0 110.332 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 5.9 mt -107.32 -19.98 6.36 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.424 1.077 . . . . 0.0 109.337 179.974 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 4.4 mmtt -100.13 -20.72 15.85 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.519 1.137 . . . . 0.0 109.278 -179.966 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 47' ' ' ILE . . . . . 0.446 ' CD1' ' HA ' ' A' ' 44' ' ' GLN . 0.0 OUTLIER -85.39 -10.11 11.38 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.425 0 O-C-N 124.504 1.127 . . . . 0.0 109.259 -179.999 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 48' ' ' TRP . . . . . 0.421 ' N ' HD13 ' A' ' 47' ' ' ILE . 0.0 OUTLIER -93.36 -39.26 11.04 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.502 1.126 . . . . 0.0 107.962 -179.925 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 49' ' ' PHE . . . . . . . . . . . . . 13.3 m-30 -61.44 -29.35 69.9 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.503 1.127 . . . . 0.0 111.032 -179.99 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 50' ' ' GLN . . . . . . . . . . . . . 3.1 pt20 -79.23 -24.39 43.09 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.547 1.155 . . . . 0.0 110.245 179.999 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 51' ' ' ASN . . . . . . . . . . . . . 25.0 m-20 -83.31 -39.62 20.56 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.501 1.126 . . . . 0.0 109.321 179.959 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 52' ' ' ARG . . . . . 0.474 ' HG2' ' CD1' ' A' ' 56' ' ' TRP . 4.0 ttp180 -72.02 -11.57 60.83 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.573 1.171 . . . . 0.0 110.289 -179.958 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 53' ' ' ARG . . . . . 0.498 ' O ' ' CB ' ' A' ' 54' ' ' MET . 0.0 OUTLIER -92.11 57.63 3.13 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.492 1.12 . . . . 0.0 110.265 -179.963 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 54' ' ' MET . . . . . 0.498 ' CB ' ' O ' ' A' ' 53' ' ' ARG . 2.8 mtp 161.0 -26.27 0.0 OUTLIER 'General case' 0 C--N 1.327 -0.413 0 O-C-N 124.443 1.089 . . . . 0.0 110.968 179.957 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -79.35 -28.51 42.03 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.492 1.12 . . . . 0.0 109.305 -179.991 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 56' ' ' TRP . . . . . 0.474 ' CD1' ' HG2' ' A' ' 52' ' ' ARG . 1.0 OUTLIER -52.84 -56.93 12.15 Favored 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 107.981 -1.118 . . . . 0.0 107.981 -179.978 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 57' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.519 1.137 . . . . 0.0 109.339 179.971 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.452 -0.34 0 N-CA-C 110.311 -0.255 . . . . 0.0 110.311 . . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 38.8 mt-30 -96.74 34.01 1.76 Allowed 'General case' 0 C--N 1.323 -0.545 0 O-C-N 124.541 1.15 . . . . 0.0 110.316 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 45' ' ' ILE . . . . . 0.438 HG23 ' CZ ' ' A' ' 49' ' ' PHE . 20.0 mm -108.37 -24.56 3.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.452 1.095 . . . . 0.0 109.281 -179.928 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -97.39 -23.02 16.28 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.53 1.144 . . . . 0.0 109.306 -179.97 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 47' ' ' ILE . . . . . 0.492 ' CD1' ' C ' ' A' ' 47' ' ' ILE . 0.0 OUTLIER -85.07 -6.9 10.73 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.43 0 O-C-N 124.447 1.092 . . . . 0.0 109.307 179.981 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 48' ' ' TRP . . . . . 0.424 ' N ' HD13 ' A' ' 47' ' ' ILE . 0.0 OUTLIER -96.25 -37.91 10.34 Favored 'General case' 0 C--N 1.325 -0.469 0 N-CA-C 107.976 -1.12 . . . . 0.0 107.976 -179.986 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 49' ' ' PHE . . . . . 0.438 ' CZ ' HG23 ' A' ' 45' ' ' ILE . 10.1 m-30 -63.21 -29.99 71.22 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.42 1.075 . . . . 0.0 111.056 179.972 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 50' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -81.29 -12.94 58.93 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.467 1.104 . . . . 0.0 110.334 179.984 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 51' ' ' ASN . . . . . . . . . . . . . 3.7 m120 -86.56 -45.7 10.82 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.537 1.148 . . . . 0.0 109.309 179.979 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 3.1 mtt85 -65.61 -21.81 66.61 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.465 1.103 . . . . 0.0 110.334 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -56.09 -19.5 13.38 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.577 1.173 . . . . 0.0 110.267 -179.957 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -90.09 -18.29 26.15 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.464 1.102 . . . . 0.0 110.954 -179.975 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -62.25 -40.75 97.23 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.436 1.085 . . . . 0.0 109.331 179.993 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 56' ' ' TRP . . . . . . . . . . . . . 0.6 OUTLIER -49.35 -53.25 23.25 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.47 1.106 . . . . 0.0 108.033 179.948 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 57' ' ' LYS . . . . . . . . . . . . . 7.3 ptmt . . . . . 0 C--N 1.326 -0.448 0 O-C-N 124.451 1.095 . . . . 0.0 109.271 -179.987 . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 69.7 mtt180 . . . . . 0 N--CA 1.453 -0.316 0 N-CA-C 110.326 -0.25 . . . . 0.0 110.326 . . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 15.0 pt20 -92.03 1.97 56.86 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.479 1.112 . . . . 0.0 110.319 179.956 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 1.3 tp -100.03 17.16 3.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.561 1.163 . . . . 0.0 109.324 179.951 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -138.42 13.7 2.78 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.491 1.119 . . . . 0.0 109.256 -179.993 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 47' ' ' ILE . . . . . 0.53 ' CD1' ' N ' ' A' ' 48' ' ' TRP . 0.0 OUTLIER -112.48 -32.63 2.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.473 1.108 . . . . 0.0 109.295 179.988 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 48' ' ' TRP . . . . . 0.53 ' N ' ' CD1' ' A' ' 47' ' ' ILE . 0.0 OUTLIER -83.16 -35.14 25.77 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.483 1.114 . . . . 0.0 108.05 179.972 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 49' ' ' PHE . . . . . . . . . . . . . 3.9 m-85 -65.37 -29.38 70.1 Favored 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.467 1.104 . . . . 0.0 111.023 -179.977 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 50' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -74.6 -22.51 58.92 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.495 1.122 . . . . 0.0 110.361 179.912 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 51' ' ' ASN . . . . . . . . . . . . . 18.1 m-20 -82.05 -45.09 15.75 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.448 1.092 . . . . 0.0 109.284 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 3.1 ttm180 -60.74 -22.21 63.78 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.467 1.104 . . . . 0.0 110.246 -179.964 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -53.82 -20.94 6.47 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.433 1.083 . . . . 0.0 110.257 -179.929 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 1.3 ttm -84.65 -20.22 31.65 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.512 1.132 . . . . 0.0 111.01 179.951 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 13.8 tttt -51.94 -48.17 64.38 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.5 1.125 . . . . 0.0 109.315 179.995 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 56' ' ' TRP . . . . . . . . . . . . . 10.9 m95 -48.87 -49.16 40.83 Favored 'General case' 0 C--N 1.325 -0.458 0 N-CA-C 107.974 -1.121 . . . . 0.0 107.974 179.986 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 57' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.492 1.12 . . . . 0.0 109.324 -179.992 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.342 0 N-CA-C 110.343 -0.243 . . . . 0.0 110.343 . . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 44' ' ' GLN . . . . . 0.437 ' CA ' HG21 ' A' ' 47' ' ' ILE . 0.0 OUTLIER 174.59 -34.05 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.484 1.115 . . . . 0.0 110.287 -179.994 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 45' ' ' ILE . . . . . 0.594 ' O ' ' CD1' ' A' ' 49' ' ' PHE . 1.3 tp -96.92 -4.69 9.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.459 1.1 . . . . 0.0 109.324 180.0 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 5.3 tttp -113.91 -11.92 12.74 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.539 1.149 . . . . 0.0 109.304 -179.988 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 47' ' ' ILE . . . . . 0.437 HG21 ' CA ' ' A' ' 44' ' ' GLN . 0.0 OUTLIER -88.69 -19.61 7.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.527 1.142 . . . . 0.0 109.381 179.896 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 48' ' ' TRP . . . . . 0.435 ' N ' ' CD1' ' A' ' 47' ' ' ILE . 0.0 OUTLIER -90.48 -33.81 15.82 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.581 1.176 . . . . 0.0 107.974 179.987 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 49' ' ' PHE . . . . . 0.594 ' CD1' ' O ' ' A' ' 45' ' ' ILE . 3.7 m-85 -65.83 -28.14 68.77 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.453 1.096 . . . . 0.0 111.054 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 50' ' ' GLN . . . . . . . . . . . . . 2.4 tt0 -77.02 -35.43 56.97 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.494 1.122 . . . . 0.0 110.243 -179.99 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 51' ' ' ASN . . . . . . . . . . . . . 2.7 m120 -63.49 -38.86 92.76 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.471 1.107 . . . . 0.0 109.271 -179.917 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 1.5 ttt180 -76.56 -22.43 54.32 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.457 1.098 . . . . 0.0 110.248 -179.989 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -69.95 -21.11 63.29 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.518 1.136 . . . . 0.0 110.322 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER -73.57 -21.19 60.42 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.588 1.18 . . . . 0.0 110.963 -179.995 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 1.5 mttt -119.54 56.12 0.94 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.42 1.075 . . . . 0.0 109.267 -179.961 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 56' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -162.43 -47.13 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 N-CA-C 108.02 -1.104 . . . . 0.0 108.02 179.938 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 57' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.455 0 O-C-N 124.461 1.101 . . . . 0.0 109.294 -179.98 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 110.302 -0.259 . . . . 0.0 110.302 . . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 44' ' ' GLN . . . . . 0.423 ' CA ' HD12 ' A' ' 47' ' ' ILE . 1.6 mt-30 -148.22 19.28 1.09 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.404 1.065 . . . . 0.0 110.281 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 1.3 tp -100.74 -15.48 7.55 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.524 1.14 . . . . 0.0 109.332 179.952 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -102.41 1.57 35.53 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.535 1.147 . . . . 0.0 109.355 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 47' ' ' ILE . . . . . 0.424 HD13 ' N ' ' A' ' 48' ' ' TRP . 0.0 OUTLIER -110.79 -20.92 5.94 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.454 1.096 . . . . 0.0 109.294 -179.961 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 48' ' ' TRP . . . . . 0.424 ' N ' HD13 ' A' ' 47' ' ' ILE . 0.0 OUTLIER -91.13 -32.15 15.95 Favored 'General case' 0 C--N 1.325 -0.49 0 N-CA-C 107.985 -1.117 . . . . 0.0 107.985 -179.946 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 49' ' ' PHE . . . . . . . . . . . . . 3.9 m-30 -70.55 -21.21 62.73 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.419 1.074 . . . . 0.0 111.006 -179.992 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 50' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -98.5 1.81 46.99 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.443 1.09 . . . . 0.0 110.341 179.963 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 51' ' ' ASN . . . . . . . . . . . . . 3.9 m-20 -110.43 -38.13 5.31 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.52 1.137 . . . . 0.0 109.281 -179.969 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -73.2 -22.4 60.46 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.442 1.089 . . . . 0.0 110.333 179.978 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 6.9 mtp180 -88.75 52.51 2.44 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.536 1.148 . . . . 0.0 110.344 179.985 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 54' ' ' MET . . . . . 0.434 ' O ' ' N ' ' A' ' 57' ' ' LYS . 0.0 OUTLIER -144.09 -44.59 0.26 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.531 1.145 . . . . 0.0 111.034 -179.921 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -40.85 -54.51 2.67 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.564 1.165 . . . . 0.0 109.258 -179.993 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 56' ' ' TRP . . . . . 0.41 ' O ' ' CG ' ' A' ' 57' ' ' LYS . 1.4 t-105 -44.19 -49.33 9.17 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.488 1.117 . . . . 0.0 108.013 179.974 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 57' ' ' LYS . . . . . 0.434 ' N ' ' O ' ' A' ' 54' ' ' MET . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.529 0 O-C-N 124.582 1.176 . . . . 0.0 109.248 -179.963 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 8.3 ptp180 . . . . . 0 N--CA 1.452 -0.372 0 N-CA-C 110.321 -0.252 . . . . 0.0 110.321 . . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 2.0 tt0 -150.45 20.78 0.83 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.511 1.132 . . . . 0.0 110.283 179.972 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 45' ' ' ILE . . . . . 0.495 ' CD1' ' O ' ' A' ' 45' ' ' ILE . 0.0 OUTLIER -101.05 1.03 10.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.55 1.156 . . . . 0.0 109.293 -179.959 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 2.4 pttt -111.28 -1.27 16.12 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.428 1.08 . . . . 0.0 109.356 179.968 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 47' ' ' ILE . . . . . 0.47 ' CD1' ' N ' ' A' ' 48' ' ' TRP . 0.0 OUTLIER -87.93 -30.44 5.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.524 1.14 . . . . 0.0 109.406 179.889 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 48' ' ' TRP . . . . . 0.47 ' N ' ' CD1' ' A' ' 47' ' ' ILE . 0.0 OUTLIER -85.85 -38.31 18.24 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.567 1.167 . . . . 0.0 107.963 -179.987 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 49' ' ' PHE . . . . . . . . . . . . . 3.3 m-85 -63.69 -25.96 68.44 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.503 1.127 . . . . 0.0 110.976 179.984 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 50' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -78.65 -33.02 47.48 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.481 1.113 . . . . 0.0 110.269 -179.942 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 51' ' ' ASN . . . . . . . . . . . . . 2.8 m120 -65.09 -43.15 93.08 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.485 1.116 . . . . 0.0 109.304 -179.997 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -71.53 -22.58 61.75 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.485 1.116 . . . . 0.0 110.295 179.981 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -75.98 -22.19 56.13 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.519 1.137 . . . . 0.0 110.301 179.988 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -123.98 53.98 1.36 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.518 1.136 . . . . 0.0 110.922 -179.942 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 8.0 ttmt -157.05 -45.84 0.07 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.479 1.112 . . . . 0.0 109.307 179.988 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 56' ' ' TRP . . . . . . . . . . . . . 0.3 OUTLIER -44.2 -52.96 6.97 Favored 'General case' 0 C--N 1.325 -0.481 0 N-CA-C 107.911 -1.144 . . . . 0.0 107.911 -179.957 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 57' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.545 1.153 . . . . 0.0 109.308 -179.974 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 8.4 mtm180 . . . . . 0 N--CA 1.453 -0.319 0 N-CA-C 110.291 -0.263 . . . . 0.0 110.291 . . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 44' ' ' GLN . . . . . 0.463 ' HA ' ' CD1' ' A' ' 47' ' ' ILE . 29.7 tt0 -147.06 19.77 1.25 Allowed 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.59 1.182 . . . . 0.0 110.284 179.975 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 45' ' ' ILE . . . . . 0.432 ' O ' ' CG2' ' A' ' 45' ' ' ILE . 0.7 OUTLIER -117.94 -6.13 11.51 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.509 1.13 . . . . 0.0 109.333 179.973 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -112.8 -1.41 14.67 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.496 1.123 . . . . 0.0 109.363 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 47' ' ' ILE . . . . . 0.463 ' CD1' ' HA ' ' A' ' 44' ' ' GLN . 1.6 pp -111.58 -25.53 3.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.46 1.1 . . . . 0.0 109.37 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 48' ' ' TRP . . . . . 0.44 ' N ' ' CD1' ' A' ' 47' ' ' ILE . 0.0 OUTLIER -88.16 -30.38 19.84 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.533 1.146 . . . . 0.0 108.037 179.937 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 49' ' ' PHE . . . . . 0.628 ' CD1' ' N ' ' A' ' 50' ' ' GLN . 0.0 OUTLIER -67.76 -38.95 84.12 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.436 1.085 . . . . 0.0 110.961 -179.995 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 50' ' ' GLN . . . . . 0.628 ' N ' ' CD1' ' A' ' 49' ' ' PHE . 0.0 OUTLIER -73.89 -8.52 56.39 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.5 1.125 . . . . 0.0 110.312 -179.994 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 51' ' ' ASN . . . . . . . . . . . . . 66.2 m-20 -90.42 -41.69 11.32 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.599 1.187 . . . . 0.0 109.297 179.999 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -76.84 -21.41 55.08 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.55 1.156 . . . . 0.0 110.291 179.975 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 34.1 mtt85 -110.3 34.27 4.01 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.457 1.098 . . . . 0.0 110.295 179.973 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -113.89 -21.47 10.62 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.479 1.112 . . . . 0.0 111.064 179.942 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -113.65 46.35 1.3 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.468 1.105 . . . . 0.0 109.317 179.97 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 56' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -133.0 -49.01 0.86 Allowed 'General case' 0 C--N 1.326 -0.433 0 N-CA-C 107.977 -1.119 . . . . 0.0 107.977 179.988 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 57' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.507 0 O-C-N 124.524 1.14 . . . . 0.0 109.291 179.978 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 12.0 mtt180 . . . . . 0 N--CA 1.452 -0.364 0 N-CA-C 110.291 -0.263 . . . . 0.0 110.291 . . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 44' ' ' GLN . . . . . 0.47 ' HA ' ' CG1' ' A' ' 47' ' ' ILE . 3.6 mt-30 -156.4 28.4 0.34 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.533 1.146 . . . . 0.0 110.292 -179.973 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 45' ' ' ILE . . . . . 0.426 ' O ' ' CG2' ' A' ' 45' ' ' ILE . 0.8 OUTLIER -117.5 -6.77 11.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.548 1.155 . . . . 0.0 109.281 179.966 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -112.78 -1.52 14.66 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.487 1.117 . . . . 0.0 109.255 -179.969 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 47' ' ' ILE . . . . . 0.47 ' CG1' ' HA ' ' A' ' 44' ' ' GLN . 1.7 pp -111.74 -25.72 3.39 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.546 1.153 . . . . 0.0 109.244 -179.971 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 48' ' ' TRP . . . . . 0.444 ' N ' ' CD1' ' A' ' 47' ' ' ILE . 0.0 OUTLIER -87.79 -30.57 20.15 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.519 1.137 . . . . 0.0 107.977 -179.981 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 49' ' ' PHE . . . . . 0.632 ' CD1' ' N ' ' A' ' 50' ' ' GLN . 0.1 OUTLIER -67.05 -38.52 86.0 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.491 1.119 . . . . 0.0 111.037 -179.993 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 50' ' ' GLN . . . . . 0.632 ' N ' ' CD1' ' A' ' 49' ' ' PHE . 4.3 pt20 -76.14 -24.13 54.87 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.501 1.126 . . . . 0.0 110.339 179.922 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 51' ' ' ASN . . . . . . . . . . . . . 47.7 m-20 -80.18 -30.2 38.78 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.475 1.109 . . . . 0.0 109.344 179.974 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 52' ' ' ARG . . . . . 0.457 ' O ' ' CD1' ' A' ' 56' ' ' TRP . 0.0 OUTLIER -93.6 -11.79 30.95 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.51 1.132 . . . . 0.0 110.285 -179.987 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 53' ' ' ARG . . . . . 0.43 ' O ' ' CB ' ' A' ' 54' ' ' MET . 1.7 ttm180 -105.84 63.92 0.68 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.492 1.12 . . . . 0.0 110.314 179.98 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 54' ' ' MET . . . . . 0.43 ' CB ' ' O ' ' A' ' 53' ' ' ARG . 0.0 OUTLIER 165.47 -28.82 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.56 1.163 . . . . 0.0 111.023 -179.97 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -66.32 -25.25 66.74 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.492 1.12 . . . . 0.0 109.285 -179.982 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 56' ' ' TRP . . . . . 0.457 ' CD1' ' O ' ' A' ' 52' ' ' ARG . 7.2 p-90 -126.22 61.65 1.28 Allowed 'General case' 0 C--N 1.324 -0.5 0 N-CA-C 108.023 -1.103 . . . . 0.0 108.023 -179.989 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 57' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.525 1.141 . . . . 0.0 109.293 179.981 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 20.4 mtt-85 . . . . . 0 N--CA 1.452 -0.33 0 N-CA-C 110.309 -0.256 . . . . 0.0 110.309 . . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 44' ' ' GLN . . . . . 0.46 ' HA ' ' CG1' ' A' ' 47' ' ' ILE . 13.4 pt20 -91.41 17.37 8.6 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.466 1.104 . . . . 0.0 110.287 179.985 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER -114.46 3.0 8.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.508 1.13 . . . . 0.0 109.324 -180.0 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 13.9 pttp -122.6 -0.49 9.17 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.49 1.119 . . . . 0.0 109.296 -179.945 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 47' ' ' ILE . . . . . 0.46 ' CG1' ' HA ' ' A' ' 44' ' ' GLN . 1.6 pp -111.94 -25.46 3.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.462 1.101 . . . . 0.0 109.275 -179.989 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 48' ' ' TRP . . . . . 0.435 ' N ' ' CD1' ' A' ' 47' ' ' ILE . 0.0 OUTLIER -86.9 -32.31 20.25 Favored 'General case' 0 C--N 1.325 -0.474 0 N-CA-C 107.973 -1.121 . . . . 0.0 107.973 -179.977 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 49' ' ' PHE . . . . . 0.636 ' CD1' ' N ' ' A' ' 50' ' ' GLN . 0.1 OUTLIER -64.46 -38.98 92.93 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.504 1.128 . . . . 0.0 111.054 179.978 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 50' ' ' GLN . . . . . 0.636 ' N ' ' CD1' ' A' ' 49' ' ' PHE . 0.2 OUTLIER -65.88 -36.14 82.6 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.541 1.15 . . . . 0.0 110.345 179.953 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 51' ' ' ASN . . . . . . . . . . . . . 5.2 m120 -59.51 -49.7 76.76 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.408 1.067 . . . . 0.0 109.316 -179.994 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -70.59 -21.48 62.67 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.427 1.079 . . . . 0.0 110.264 179.979 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -80.62 52.51 1.69 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.483 1.115 . . . . 0.0 110.303 -179.992 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER 49.02 32.31 3.85 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.498 1.124 . . . . 0.0 110.983 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 57.4 30.96 19.44 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.496 1.122 . . . . 0.0 109.265 -179.995 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 56' ' ' TRP . . . . . . . . . . . . . 5.1 t90 60.68 32.83 20.34 Favored 'General case' 0 C--N 1.325 -0.486 0 N-CA-C 107.958 -1.127 . . . . 0.0 107.958 179.965 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 57' ' ' LYS . . . . . . . . . . . . . 4.1 mmtt . . . . . 0 C--N 1.324 -0.523 0 O-C-N 124.482 1.114 . . . . 0.0 109.296 -179.975 . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 43' ' ' ARG . . . . . 0.425 ' C ' ' N ' ' A' ' 45' ' ' ILE . 3.8 mmt180 . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 110.344 -0.243 . . . . 0.0 110.344 . . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 44' ' ' GLN . . . . . 0.462 ' HA ' ' CG1' ' A' ' 47' ' ' ILE . 6.8 pt20 39.9 29.3 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.538 1.149 . . . . 0.0 110.305 -179.949 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 45' ' ' ILE . . . . . 0.425 ' N ' ' C ' ' A' ' 43' ' ' ARG . 1.1 tp -114.26 2.08 8.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.543 1.152 . . . . 0.0 109.337 179.967 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -122.38 -0.48 9.29 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.461 1.101 . . . . 0.0 109.255 -179.971 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 47' ' ' ILE . . . . . 0.462 ' CG1' ' HA ' ' A' ' 44' ' ' GLN . 1.6 pp -111.86 -25.54 3.46 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.54 0 O-C-N 124.502 1.127 . . . . 0.0 109.311 179.967 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 48' ' ' TRP . . . . . 0.426 ' N ' HD13 ' A' ' 47' ' ' ILE . 0.0 OUTLIER -87.08 -31.92 20.22 Favored 'General case' 0 C--N 1.326 -0.437 0 N-CA-C 108.002 -1.111 . . . . 0.0 108.002 179.999 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 49' ' ' PHE . . . . . 0.633 ' CD1' ' N ' ' A' ' 50' ' ' GLN . 0.1 OUTLIER -65.21 -39.01 92.22 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.528 1.143 . . . . 0.0 111.006 -179.962 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 50' ' ' GLN . . . . . 0.633 ' N ' ' CD1' ' A' ' 49' ' ' PHE . 0.4 OUTLIER -67.41 -33.36 75.02 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.505 1.128 . . . . 0.0 110.241 179.968 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 51' ' ' ASN . . . . . 0.437 ' ND2' ' O ' ' A' ' 47' ' ' ILE . 12.1 m-80 -61.08 -48.22 82.73 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.445 1.091 . . . . 0.0 109.294 -179.988 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -72.94 -22.27 60.74 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.529 1.143 . . . . 0.0 110.262 -179.966 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -79.09 -15.91 57.51 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.49 1.119 . . . . 0.0 110.217 -179.942 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 26.9 mtt -120.94 35.86 4.76 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.467 1.104 . . . . 0.0 111.017 -179.96 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 2.2 tttt -121.31 -46.17 2.3 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.494 1.121 . . . . 0.0 109.286 -179.977 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 56' ' ' TRP . . . . . . . . . . . . . 1.3 m0 -46.1 -53.37 10.43 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.518 1.136 . . . . 0.0 108.01 -179.992 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 57' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.562 1.164 . . . . 0.0 109.332 179.982 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.325 0 N-CA-C 110.35 -0.241 . . . . 0.0 110.35 . . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 44' ' ' GLN . . . . . 0.459 ' HA ' ' CD1' ' A' ' 47' ' ' ILE . 8.1 pt20 -126.28 1.72 7.07 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.441 1.088 . . . . 0.0 110.347 -179.997 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 1.5 tp -96.2 -0.51 10.55 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.532 1.145 . . . . 0.0 109.276 -179.985 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -124.1 2.29 8.6 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.522 1.139 . . . . 0.0 109.337 179.984 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 47' ' ' ILE . . . . . 0.54 ' CD1' ' N ' ' A' ' 48' ' ' TRP . 0.0 OUTLIER -112.08 -32.51 2.17 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.563 1.165 . . . . 0.0 109.315 179.984 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 48' ' ' TRP . . . . . 0.54 ' N ' ' CD1' ' A' ' 47' ' ' ILE . 0.0 OUTLIER -83.39 -27.71 29.44 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.559 1.162 . . . . 0.0 108.044 179.893 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 49' ' ' PHE . . . . . 0.554 ' CE1' ' HB3' ' A' ' 50' ' ' GLN . 0.0 OUTLIER -70.44 -39.27 74.47 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.492 1.12 . . . . 0.0 111.025 179.959 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 50' ' ' GLN . . . . . 0.554 ' HB3' ' CE1' ' A' ' 49' ' ' PHE . 0.0 OUTLIER -80.45 -14.51 58.23 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.476 1.11 . . . . 0.0 110.312 179.985 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 51' ' ' ASN . . . . . 0.443 ' ND2' ' O ' ' A' ' 47' ' ' ILE . 14.1 m-20 -86.16 -30.53 22.4 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.546 1.154 . . . . 0.0 109.289 179.972 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -93.25 -17.89 23.12 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.488 1.117 . . . . 0.0 110.273 -179.968 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -56.6 -21.62 28.1 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.541 1.151 . . . . 0.0 110.287 179.996 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -90.76 -15.48 30.1 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.511 1.132 . . . . 0.0 110.982 -179.975 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -69.08 -44.61 72.2 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.401 1.063 . . . . 0.0 109.282 -179.984 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 56' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -49.39 -43.13 44.01 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.546 1.154 . . . . 0.0 108.002 179.969 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 57' ' ' LYS . . . . . . . . . . . . . 10.4 mtmt . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.499 1.124 . . . . 0.0 109.273 179.988 . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 12.1 mtm-85 . . . . . 0 N--CA 1.452 -0.326 0 N-CA-C 110.307 -0.256 . . . . 0.0 110.307 . . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 44' ' ' GLN . . . . . 0.418 ' C ' ' N ' ' A' ' 46' ' ' LYS . 1.4 tt0 -147.62 -149.65 0.3 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.456 1.097 . . . . 0.0 110.326 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 45' ' ' ILE . . . . . 0.402 ' C ' ' O ' ' A' ' 44' ' ' GLN . 6.4 tp 39.95 31.38 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.496 1.122 . . . . 0.0 109.262 -179.975 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 46' ' ' LYS . . . . . 0.418 ' N ' ' C ' ' A' ' 44' ' ' GLN . 0.0 OUTLIER -164.04 -39.1 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.512 1.133 . . . . 0.0 109.271 179.968 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 47' ' ' ILE . . . . . 0.493 ' CD1' ' N ' ' A' ' 48' ' ' TRP . 2.3 pp -62.99 -32.57 56.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.518 1.136 . . . . 0.0 109.339 179.997 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 48' ' ' TRP . . . . . 0.493 ' N ' ' CD1' ' A' ' 47' ' ' ILE . 0.0 OUTLIER -81.26 -42.15 21.11 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.548 1.155 . . . . 0.0 108.077 179.921 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 49' ' ' PHE . . . . . . . . . . . . . 62.2 m-85 -59.42 -31.57 69.39 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.488 1.118 . . . . 0.0 111.04 179.945 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 50' ' ' GLN . . . . . 0.434 ' O ' ' CE ' ' A' ' 54' ' ' MET . 0.0 OUTLIER -91.78 7.76 40.3 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.505 1.128 . . . . 0.0 110.284 179.981 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 51' ' ' ASN . . . . . . . . . . . . . 74.2 m-20 -110.0 -36.37 5.89 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.467 1.105 . . . . 0.0 109.354 179.977 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 9.1 tpt180 -76.89 -22.27 53.67 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.496 1.122 . . . . 0.0 110.344 179.964 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -80.37 -19.64 45.91 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.452 1.095 . . . . 0.0 110.276 -179.981 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 54' ' ' MET . . . . . 0.434 ' CE ' ' O ' ' A' ' 50' ' ' GLN . 0.0 OUTLIER -51.19 -22.15 2.45 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.513 1.133 . . . . 0.0 111.011 -179.987 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -52.29 -50.77 61.52 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.433 1.083 . . . . 0.0 109.274 179.98 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 56' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -44.36 -53.94 6.3 Favored 'General case' 0 C--N 1.325 -0.466 0 N-CA-C 107.961 -1.125 . . . . 0.0 107.961 -179.959 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 57' ' ' LYS . . . . . . . . . . . . . 9.3 mttm . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.569 1.168 . . . . 0.0 109.301 -179.998 . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 43' ' ' ARG . . . . . 0.498 ' O ' ' CB ' ' A' ' 44' ' ' GLN . 5.0 mpt_? . . . . . 0 N--CA 1.452 -0.335 0 N-CA-C 110.256 -0.275 . . . . 0.0 110.256 . . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 44' ' ' GLN . . . . . 0.498 ' CB ' ' O ' ' A' ' 43' ' ' ARG . 16.0 tt0 86.42 -13.66 0.54 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.463 1.102 . . . . 0.0 110.366 -179.98 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 1.4 tp -95.4 -2.26 10.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.517 1.136 . . . . 0.0 109.338 179.966 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 1.8 tptm -113.72 -18.63 11.82 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.473 1.108 . . . . 0.0 109.346 179.966 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 47' ' ' ILE . . . . . 0.542 ' CD1' ' N ' ' A' ' 48' ' ' TRP . 0.0 OUTLIER -91.71 -29.48 4.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.497 1.123 . . . . 0.0 109.246 179.989 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 48' ' ' TRP . . . . . 0.542 ' N ' ' CD1' ' A' ' 47' ' ' ILE . 0.0 OUTLIER -90.54 -16.48 28.74 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.447 1.092 . . . . 0.0 108.054 179.956 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 49' ' ' PHE . . . . . . . . . . . . . 0.0 OUTLIER -80.97 -35.23 32.39 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.449 1.093 . . . . 0.0 111.028 179.993 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 50' ' ' GLN . . . . . . . . . . . . . 1.1 pp0? -81.68 -17.73 46.95 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.562 1.164 . . . . 0.0 110.258 179.991 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 51' ' ' ASN . . . . . 0.436 ' ND2' ' O ' ' A' ' 47' ' ' ILE . 75.4 m-20 -81.42 -34.09 31.76 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.55 1.157 . . . . 0.0 109.337 179.985 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 3.9 tmm_? -88.36 -22.06 24.0 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.526 1.141 . . . . 0.0 110.255 -179.994 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 5.2 ttt-85 -72.54 -22.54 61.0 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.585 1.178 . . . . 0.0 110.256 -179.923 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 54' ' ' MET . . . . . 0.413 ' O ' ' N ' ' A' ' 57' ' ' LYS . 1.9 tpp -61.15 -21.85 64.14 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.514 1.134 . . . . 0.0 111.013 179.987 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -42.02 -49.8 4.66 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.461 1.101 . . . . 0.0 109.302 179.997 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 56' ' ' TRP . . . . . . . . . . . . . 7.8 m95 -45.07 -50.23 11.11 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.507 1.13 . . . . 0.0 108.015 179.972 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 57' ' ' LYS . . . . . 0.413 ' N ' ' O ' ' A' ' 54' ' ' MET . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.459 1.1 . . . . 0.0 109.392 179.962 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 110.317 -0.253 . . . . 0.0 110.317 . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 44' ' ' GLN . . . . . 0.446 ' HA ' ' CG1' ' A' ' 47' ' ' ILE . 12.4 mt-30 -131.83 24.18 4.65 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.521 1.138 . . . . 0.0 110.295 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 45' ' ' ILE . . . . . 0.559 HG22 ' CE1' ' A' ' 49' ' ' PHE . 4.8 mt -110.99 -18.7 7.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.52 1.138 . . . . 0.0 109.278 -179.971 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 19.2 tttt -94.92 -13.18 25.63 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.535 1.147 . . . . 0.0 109.314 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 47' ' ' ILE . . . . . 0.446 ' CG1' ' HA ' ' A' ' 44' ' ' GLN . 1.2 pp -104.0 -13.86 8.74 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.475 1.109 . . . . 0.0 109.284 -179.964 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 48' ' ' TRP . . . . . 0.41 ' N ' HD11 ' A' ' 47' ' ' ILE . 0.0 OUTLIER -93.7 -31.62 14.36 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.546 1.154 . . . . 0.0 108.018 179.96 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 49' ' ' PHE . . . . . 0.559 ' CE1' HG22 ' A' ' 45' ' ' ILE . 3.8 m-30 -66.94 -33.56 75.85 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.53 1.144 . . . . 0.0 110.961 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 50' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -85.71 -12.04 52.18 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.505 1.128 . . . . 0.0 110.296 -179.983 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 51' ' ' ASN . . . . . . . . . . . . . 3.0 m-80 -89.55 -40.69 12.47 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.503 1.127 . . . . 0.0 109.289 -180.0 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -69.98 -22.31 63.15 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.492 1.12 . . . . 0.0 110.289 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.13 -18.38 57.76 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.502 1.126 . . . . 0.0 110.331 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 0.8 OUTLIER -81.91 -18.42 43.73 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.501 1.125 . . . . 0.0 110.981 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -62.8 -44.23 96.71 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.468 1.105 . . . . 0.0 109.291 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 56' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -46.11 -53.69 9.9 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.499 1.124 . . . . 0.0 107.978 -179.98 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 57' ' ' LYS . . . . . . . . . . . . . 1.8 ttpt -40.69 107.81 0.08 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.488 1.117 . . . . 0.0 109.295 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 1.4 mtmp? . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.462 1.101 . . . . 0.0 109.302 -179.982 . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 43' ' ' ARG . . . . . 0.412 ' NH1' ' HB2' ' A' ' 43' ' ' ARG . 2.4 mtm105 . . . . . 0 N--CA 1.452 -0.34 0 N-CA-C 110.336 -0.246 . . . . 0.0 110.336 . . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 44' ' ' GLN . . . . . 0.449 ' HA ' ' CG1' ' A' ' 47' ' ' ILE . 9.2 mt-30 -149.94 24.42 0.85 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.423 1.077 . . . . 0.0 110.312 -179.977 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 1.4 mp -112.11 -15.2 10.33 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.475 1.109 . . . . 0.0 109.299 179.969 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -98.21 -9.94 24.85 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.563 1.164 . . . . 0.0 109.294 179.928 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 47' ' ' ILE . . . . . 0.449 ' CG1' ' HA ' ' A' ' 44' ' ' GLN . 1.2 pp -103.66 -14.99 8.29 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.448 1.092 . . . . 0.0 109.276 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 48' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -90.04 -38.62 13.47 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.141 . . . . 0.0 108.007 -179.968 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 49' ' ' PHE . . . . . . . . . . . . . 8.0 m-30 -60.69 -34.12 73.88 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.556 1.16 . . . . 0.0 110.982 179.973 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 50' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -71.78 -33.23 68.43 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.551 1.157 . . . . 0.0 110.333 -179.973 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 51' ' ' ASN . . . . . . . . . . . . . 5.7 m120 -68.98 -50.7 46.69 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.519 1.137 . . . . 0.0 109.252 179.976 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -70.97 -7.35 45.51 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.515 1.135 . . . . 0.0 110.343 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 2.3 ttt180 -79.98 -20.45 45.48 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.421 1.075 . . . . 0.0 110.236 -179.948 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 1.2 mtt -117.73 29.73 7.67 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.433 1.083 . . . . 0.0 111.056 179.995 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -125.34 -44.59 1.86 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.488 1.118 . . . . 0.0 109.335 179.967 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 56' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -51.08 -49.76 60.04 Favored 'General case' 0 C--N 1.324 -0.516 0 N-CA-C 107.95 -1.13 . . . . 0.0 107.95 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 57' ' ' LYS . . . . . . . . . . . . . 1.5 tptt -91.09 -55.01 3.7 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.465 1.103 . . . . 0.0 109.282 -179.933 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 17.4 pttt . . . . . 0 C--N 1.326 -0.438 0 O-C-N 124.463 1.102 . . . . 0.0 109.276 179.986 . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 6.6 mtp180 . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 110.285 -0.265 . . . . 0.0 110.285 . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 44' ' ' GLN . . . . . 0.469 ' CG ' HD11 ' A' ' 47' ' ' ILE . 2.7 tt0 -127.24 11.25 6.94 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.461 1.101 . . . . 0.0 110.329 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 45' ' ' ILE . . . . . 0.567 HG22 ' CZ ' ' A' ' 49' ' ' PHE . 1.4 mp -107.77 -16.82 8.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.504 1.128 . . . . 0.0 109.309 179.989 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 5.8 mmtp -94.38 -16.98 22.98 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.447 1.092 . . . . 0.0 109.347 179.948 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 47' ' ' ILE . . . . . 0.469 HD11 ' CG ' ' A' ' 44' ' ' GLN . 1.0 OUTLIER -99.24 -9.7 8.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.569 1.168 . . . . 0.0 109.273 179.989 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 48' ' ' TRP . . . . . 0.414 ' N ' HD12 ' A' ' 47' ' ' ILE . 0.0 OUTLIER -94.77 -36.31 11.75 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.523 1.139 . . . . 0.0 108.029 -179.978 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 49' ' ' PHE . . . . . 0.567 ' CZ ' HG22 ' A' ' 45' ' ' ILE . 7.8 m-30 -64.15 -33.07 74.94 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.51 1.131 . . . . 0.0 111.022 179.944 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 50' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -84.33 -3.61 58.37 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.522 1.139 . . . . 0.0 110.323 179.971 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 51' ' ' ASN . . . . . . . . . . . . . 2.5 m120 -93.32 -44.01 8.51 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.503 1.127 . . . . 0.0 109.269 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -75.3 -16.55 60.42 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.507 1.129 . . . . 0.0 110.315 -179.973 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 2.6 ttp180 -92.72 20.48 6.42 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.486 1.116 . . . . 0.0 110.348 179.966 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -113.56 -22.47 10.28 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.477 1.111 . . . . 0.0 111.04 179.979 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -58.77 -53.69 55.5 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.489 1.118 . . . . 0.0 109.313 -179.993 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 56' ' ' TRP . . . . . . . . . . . . . 50.9 m95 -104.31 71.74 1.03 Allowed 'General case' 0 C--N 1.325 -0.464 0 N-CA-C 107.951 -1.129 . . . . 0.0 107.951 180.0 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 57' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -52.05 -27.84 15.18 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.524 1.14 . . . . 0.0 109.338 179.9 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 13.7 mtmm . . . . . 0 C--N 1.324 -0.52 0 O-C-N 124.532 1.145 . . . . 0.0 109.294 179.992 . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.452 -0.344 0 N-CA-C 110.33 -0.248 . . . . 0.0 110.33 . . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 44' ' ' GLN . . . . . 0.438 ' HA ' ' CD1' ' A' ' 47' ' ' ILE . 30.3 mt-30 -97.18 21.12 10.33 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.553 1.158 . . . . 0.0 110.335 179.964 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 45' ' ' ILE . . . . . 0.479 HG12 ' CE1' ' A' ' 49' ' ' PHE . 0.0 OUTLIER -112.21 -15.06 10.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.467 1.105 . . . . 0.0 109.288 179.97 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -98.63 -11.79 21.74 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.548 1.155 . . . . 0.0 109.314 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 47' ' ' ILE . . . . . 0.438 ' CD1' ' HA ' ' A' ' 44' ' ' GLN . 1.2 pp -104.13 -14.74 8.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.492 1.12 . . . . 0.0 109.285 179.993 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 48' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -92.96 -32.07 14.68 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.572 1.17 . . . . 0.0 107.952 -179.95 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 49' ' ' PHE . . . . . 0.479 ' CE1' HG12 ' A' ' 45' ' ' ILE . 6.2 m-30 -66.04 -33.75 76.51 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.538 1.149 . . . . 0.0 110.919 -179.953 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 50' ' ' GLN . . . . . . . . . . . . . 5.4 tt0 -81.5 -31.64 32.78 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.551 1.157 . . . . 0.0 110.27 -179.947 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 51' ' ' ASN . . . . . 0.412 ' ND2' ' O ' ' A' ' 47' ' ' ILE . 44.9 m-20 -73.19 -33.53 65.47 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.484 1.115 . . . . 0.0 109.285 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -76.96 -21.34 54.93 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.474 1.109 . . . . 0.0 110.275 -179.952 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 53' ' ' ARG . . . . . 0.501 ' O ' ' CB ' ' A' ' 54' ' ' MET . 11.1 mtp180 -115.0 68.36 0.7 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.535 1.147 . . . . 0.0 110.272 -179.959 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 54' ' ' MET . . . . . 0.501 ' CB ' ' O ' ' A' ' 53' ' ' ARG . 0.0 OUTLIER 161.05 -26.36 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.505 1.128 . . . . 0.0 110.972 179.971 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 1.3 ttpm? -71.24 -34.94 71.23 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.506 1.129 . . . . 0.0 109.289 -179.973 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 56' ' ' TRP . . . . . . . . . . . . . 33.9 m95 -114.59 66.43 0.68 Allowed 'General case' 0 C--N 1.325 -0.459 0 N-CA-C 108.021 -1.103 . . . . 0.0 108.021 179.996 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 57' ' ' LYS . . . . . . . . . . . . . 19.7 tttt -158.73 95.2 1.29 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.572 1.17 . . . . 0.0 109.232 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 8.7 mmtt . . . . . 0 C--N 1.326 -0.438 0 O-C-N 124.552 1.158 . . . . 0.0 109.376 179.954 . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 43' ' ' ARG . . . . . 0.41 ' C ' ' CG ' ' A' ' 44' ' ' GLN . 2.2 ttt180 . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 110.329 -0.249 . . . . 0.0 110.329 . . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 44' ' ' GLN . . . . . 0.423 ' HA ' ' CG1' ' A' ' 47' ' ' ILE . 3.3 pt20 39.26 37.27 0.24 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.467 1.104 . . . . 0.0 110.305 -179.979 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 0.0 OUTLIER -116.27 -7.88 12.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.509 1.131 . . . . 0.0 109.331 -179.981 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -112.26 10.08 20.02 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.523 1.14 . . . . 0.0 109.303 -180.0 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 47' ' ' ILE . . . . . 0.423 ' CG1' ' HA ' ' A' ' 44' ' ' GLN . 1.3 pp -110.44 -25.5 3.53 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.507 1.129 . . . . 0.0 109.268 179.96 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 48' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -85.83 -32.1 21.92 Favored 'General case' 0 C--N 1.325 -0.49 0 N-CA-C 108.01 -1.107 . . . . 0.0 108.01 179.97 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 49' ' ' PHE . . . . . . . . . . . . . 4.8 m-30 -64.61 -30.36 71.39 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.455 1.097 . . . . 0.0 111.032 -179.982 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 50' ' ' GLN . . . . . . . . . . . . . 1.2 tt0 -68.68 -35.6 77.43 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.498 1.123 . . . . 0.0 110.272 179.968 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 51' ' ' ASN . . . . . . . . . . . . . 18.1 m-20 -76.59 -34.55 58.41 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.551 1.157 . . . . 0.0 109.249 -179.974 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -95.72 12.67 29.07 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.436 1.085 . . . . 0.0 110.326 179.981 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 53' ' ' ARG . . . . . 0.432 ' O ' ' N ' ' A' ' 56' ' ' TRP . 0.0 OUTLIER -80.24 52.96 1.67 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.553 1.158 . . . . 0.0 110.274 179.98 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 54' ' ' MET . . . . . 0.431 ' O ' ' N ' ' A' ' 57' ' ' LYS . 6.6 ttt 38.71 58.23 1.73 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.43 1.081 . . . . 0.0 111.01 -179.958 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 47.95 43.16 17.47 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.445 1.09 . . . . 0.0 109.342 -179.957 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 56' ' ' TRP . . . . . 0.432 ' N ' ' O ' ' A' ' 53' ' ' ARG . 13.9 m95 65.13 35.59 7.81 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.496 1.123 . . . . 0.0 108.038 179.996 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 57' ' ' LYS . . . . . 0.431 ' N ' ' O ' ' A' ' 54' ' ' MET . 0.0 OUTLIER 42.97 68.84 0.45 Allowed 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.455 1.097 . . . . 0.0 109.3 -179.987 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 7.2 mttp . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.5 1.125 . . . . 0.0 109.298 179.996 . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.359 0 N-CA-C 110.348 -0.242 . . . . 0.0 110.348 . . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 44' ' ' GLN . . . . . 0.458 ' CA ' HD13 ' A' ' 47' ' ' ILE . 3.7 mt-30 -101.03 34.63 2.45 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.469 1.106 . . . . 0.0 110.305 179.958 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 45' ' ' ILE . . . . . 0.603 ' O ' ' CD2' ' A' ' 49' ' ' PHE . 5.7 mt -111.14 -23.6 4.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.442 1.089 . . . . 0.0 109.289 -179.982 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 24.8 pttt -90.24 -20.21 23.26 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.496 1.123 . . . . 0.0 109.321 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 47' ' ' ILE . . . . . 0.458 HD13 ' CA ' ' A' ' 44' ' ' GLN . 0.9 OUTLIER -94.85 -7.74 9.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.577 1.173 . . . . 0.0 109.262 -179.961 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 48' ' ' TRP . . . . . 0.42 ' N ' HD11 ' A' ' 47' ' ' ILE . 0.0 OUTLIER -90.48 -46.49 8.3 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.503 1.127 . . . . 0.0 108.01 -179.98 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 49' ' ' PHE . . . . . 0.603 ' CD2' ' O ' ' A' ' 45' ' ' ILE . 22.3 m-85 -55.63 -37.54 68.33 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.537 1.148 . . . . 0.0 110.958 -179.981 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 50' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -82.64 -11.64 58.23 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.489 1.118 . . . . 0.0 110.262 -179.937 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 51' ' ' ASN . . . . . . . . . . . . . 14.9 m-20 -85.5 -37.52 19.61 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.474 1.109 . . . . 0.0 109.378 179.919 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -78.21 -22.14 48.97 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.472 1.108 . . . . 0.0 110.343 179.978 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 33.5 mtt-85 -63.66 -21.4 66.36 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.484 1.115 . . . . 0.0 110.32 -179.98 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 5.7 ttm -71.73 -22.47 61.62 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.538 1.149 . . . . 0.0 110.921 -179.937 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -82.77 -32.93 27.52 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.548 1.155 . . . . 0.0 109.317 179.947 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 56' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -48.55 -57.05 6.75 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.501 1.126 . . . . 0.0 108.039 179.939 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 57' ' ' LYS . . . . . . . . . . . . . 1.5 ptmt -70.92 -32.05 68.86 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.567 1.167 . . . . 0.0 109.335 179.961 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 C--N 1.326 -0.434 0 O-C-N 124.425 1.078 . . . . 0.0 109.352 -179.987 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 1.7 mtt180 . . . . . 0 N--CA 1.452 -0.352 0 N-CA-C 110.352 -0.24 . . . . 0.0 110.352 . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 44' ' ' GLN . . . . . 0.467 ' HA ' ' CG1' ' A' ' 47' ' ' ILE . 0.1 OUTLIER 52.56 20.7 1.57 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.484 1.115 . . . . 0.0 110.22 179.9 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 45' ' ' ILE . . . . . 0.521 HG13 ' CZ ' ' A' ' 49' ' ' PHE . 1.1 tp -108.33 -13.84 10.16 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.542 1.151 . . . . 0.0 109.277 -179.95 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -99.5 -14.9 18.87 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.522 1.139 . . . . 0.0 109.28 -179.977 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 47' ' ' ILE . . . . . 0.467 ' CG1' ' HA ' ' A' ' 44' ' ' GLN . 1.1 pp -101.43 -12.73 8.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.52 1.138 . . . . 0.0 109.28 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 48' ' ' TRP . . . . . 0.401 ' N ' HD11 ' A' ' 47' ' ' ILE . 0.0 OUTLIER -91.49 -39.26 12.04 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.514 1.134 . . . . 0.0 107.984 -179.993 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 49' ' ' PHE . . . . . 0.521 ' CZ ' HG13 ' A' ' 45' ' ' ILE . 12.4 m-30 -60.33 -34.48 73.88 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.513 1.133 . . . . 0.0 110.954 -179.917 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 50' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -73.38 -34.36 65.51 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.494 1.121 . . . . 0.0 110.358 179.979 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 51' ' ' ASN . . . . . 0.439 ' ND2' ' O ' ' A' ' 47' ' ' ILE . 1.9 m-80 -61.25 -38.32 86.27 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.442 1.089 . . . . 0.0 109.367 179.919 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -81.21 -22.17 39.02 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.558 1.161 . . . . 0.0 110.336 179.956 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -73.98 -16.5 61.07 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.367 1.042 . . . . 0.0 110.302 179.978 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -84.02 -19.95 33.61 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.5 1.125 . . . . 0.0 111.003 -179.943 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -63.18 -45.84 89.88 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.426 1.079 . . . . 0.0 109.271 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 56' ' ' TRP . . . . . . . . . . . . . 3.4 m0 -49.66 -50.41 43.49 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.553 1.158 . . . . 0.0 108.057 -179.95 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 57' ' ' LYS . . . . . . . . . . . . . 1.1 pptp? -124.81 103.8 8.27 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.518 1.136 . . . . 0.0 109.346 179.921 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.499 1.124 . . . . 0.0 109.298 -179.969 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 110.245 -0.28 . . . . 0.0 110.245 . . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 44' ' ' GLN . . . . . 0.446 ' HA ' ' CD1' ' A' ' 47' ' ' ILE . 1.7 tt0 64.43 11.97 6.95 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.481 1.113 . . . . 0.0 110.332 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 5.9 mt -107.32 -19.98 6.36 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.424 1.077 . . . . 0.0 109.337 179.974 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 4.4 mmtt -100.13 -20.72 15.85 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.519 1.137 . . . . 0.0 109.278 -179.966 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 47' ' ' ILE . . . . . 0.446 ' CD1' ' HA ' ' A' ' 44' ' ' GLN . 0.0 OUTLIER -85.39 -10.11 11.38 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.425 0 O-C-N 124.504 1.127 . . . . 0.0 109.259 -179.999 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 48' ' ' TRP . . . . . 0.421 ' N ' HD13 ' A' ' 47' ' ' ILE . 0.0 OUTLIER -93.36 -39.26 11.04 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.502 1.126 . . . . 0.0 107.962 -179.925 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 49' ' ' PHE . . . . . . . . . . . . . 13.3 m-30 -61.44 -29.35 69.9 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.503 1.127 . . . . 0.0 111.032 -179.99 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 50' ' ' GLN . . . . . . . . . . . . . 3.1 pt20 -79.23 -24.39 43.09 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.547 1.155 . . . . 0.0 110.245 179.999 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 51' ' ' ASN . . . . . . . . . . . . . 25.0 m-20 -83.31 -39.62 20.56 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.501 1.126 . . . . 0.0 109.321 179.959 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 52' ' ' ARG . . . . . 0.474 ' HG2' ' CD1' ' A' ' 56' ' ' TRP . 4.0 ttp180 -72.02 -11.57 60.83 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.573 1.171 . . . . 0.0 110.289 -179.958 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 53' ' ' ARG . . . . . 0.498 ' O ' ' CB ' ' A' ' 54' ' ' MET . 0.0 OUTLIER -92.11 57.63 3.13 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.492 1.12 . . . . 0.0 110.265 -179.963 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 54' ' ' MET . . . . . 0.498 ' CB ' ' O ' ' A' ' 53' ' ' ARG . 2.8 mtp 161.0 -26.27 0.0 OUTLIER 'General case' 0 C--N 1.327 -0.413 0 O-C-N 124.443 1.089 . . . . 0.0 110.968 179.957 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -79.35 -28.51 42.03 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.492 1.12 . . . . 0.0 109.305 -179.991 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 56' ' ' TRP . . . . . 0.474 ' CD1' ' HG2' ' A' ' 52' ' ' ARG . 1.0 OUTLIER -52.84 -56.93 12.15 Favored 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 107.981 -1.118 . . . . 0.0 107.981 -179.978 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 57' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -73.51 132.34 42.78 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.519 1.137 . . . . 0.0 109.339 179.971 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.536 1.147 . . . . 0.0 109.335 -179.977 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.452 -0.34 0 N-CA-C 110.311 -0.255 . . . . 0.0 110.311 . . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 38.8 mt-30 -96.74 34.01 1.76 Allowed 'General case' 0 C--N 1.323 -0.545 0 O-C-N 124.541 1.15 . . . . 0.0 110.316 -179.99 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 45' ' ' ILE . . . . . 0.438 HG23 ' CZ ' ' A' ' 49' ' ' PHE . 20.0 mm -108.37 -24.56 3.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.452 1.095 . . . . 0.0 109.281 -179.928 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -97.39 -23.02 16.28 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.53 1.144 . . . . 0.0 109.306 -179.97 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 47' ' ' ILE . . . . . 0.492 ' CD1' ' C ' ' A' ' 47' ' ' ILE . 0.0 OUTLIER -85.07 -6.9 10.73 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.43 0 O-C-N 124.447 1.092 . . . . 0.0 109.307 179.981 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 48' ' ' TRP . . . . . 0.424 ' N ' HD13 ' A' ' 47' ' ' ILE . 0.0 OUTLIER -96.25 -37.91 10.34 Favored 'General case' 0 C--N 1.325 -0.469 0 N-CA-C 107.976 -1.12 . . . . 0.0 107.976 -179.986 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 49' ' ' PHE . . . . . 0.438 ' CZ ' HG23 ' A' ' 45' ' ' ILE . 10.1 m-30 -63.21 -29.99 71.22 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.42 1.075 . . . . 0.0 111.056 179.972 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 50' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -81.29 -12.94 58.93 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.467 1.104 . . . . 0.0 110.334 179.984 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 51' ' ' ASN . . . . . . . . . . . . . 3.7 m120 -86.56 -45.7 10.82 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.537 1.148 . . . . 0.0 109.309 179.979 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 3.1 mtt85 -65.61 -21.81 66.61 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.465 1.103 . . . . 0.0 110.334 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -56.09 -19.5 13.38 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.577 1.173 . . . . 0.0 110.267 -179.957 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -90.09 -18.29 26.15 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.464 1.102 . . . . 0.0 110.954 -179.975 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -62.25 -40.75 97.23 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.436 1.085 . . . . 0.0 109.331 179.993 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 56' ' ' TRP . . . . . . . . . . . . . 0.6 OUTLIER -49.35 -53.25 23.25 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.47 1.106 . . . . 0.0 108.033 179.948 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 57' ' ' LYS . . . . . . . . . . . . . 7.3 ptmt -86.83 175.5 8.18 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.451 1.095 . . . . 0.0 109.271 -179.987 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.451 0 O-C-N 124.519 1.137 . . . . 0.0 109.364 179.934 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 69.7 mtt180 . . . . . 0 N--CA 1.453 -0.316 0 N-CA-C 110.326 -0.25 . . . . 0.0 110.326 . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 15.0 pt20 -92.03 1.97 56.86 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.479 1.112 . . . . 0.0 110.319 179.956 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 1.3 tp -100.03 17.16 3.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.561 1.163 . . . . 0.0 109.324 179.951 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -138.42 13.7 2.78 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.491 1.119 . . . . 0.0 109.256 -179.993 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 47' ' ' ILE . . . . . 0.53 ' CD1' ' N ' ' A' ' 48' ' ' TRP . 0.0 OUTLIER -112.48 -32.63 2.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.473 1.108 . . . . 0.0 109.295 179.988 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 48' ' ' TRP . . . . . 0.53 ' N ' ' CD1' ' A' ' 47' ' ' ILE . 0.0 OUTLIER -83.16 -35.14 25.77 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.483 1.114 . . . . 0.0 108.05 179.972 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 49' ' ' PHE . . . . . . . . . . . . . 3.9 m-85 -65.37 -29.38 70.1 Favored 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.467 1.104 . . . . 0.0 111.023 -179.977 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 50' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -74.6 -22.51 58.92 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.495 1.122 . . . . 0.0 110.361 179.912 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 51' ' ' ASN . . . . . . . . . . . . . 18.1 m-20 -82.05 -45.09 15.75 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.448 1.092 . . . . 0.0 109.284 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 3.1 ttm180 -60.74 -22.21 63.78 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.467 1.104 . . . . 0.0 110.246 -179.964 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -53.82 -20.94 6.47 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.433 1.083 . . . . 0.0 110.257 -179.929 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 1.3 ttm -84.65 -20.22 31.65 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.512 1.132 . . . . 0.0 111.01 179.951 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 13.8 tttt -51.94 -48.17 64.38 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.5 1.125 . . . . 0.0 109.315 179.995 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 56' ' ' TRP . . . . . . . . . . . . . 10.9 m95 -48.87 -49.16 40.83 Favored 'General case' 0 C--N 1.325 -0.458 0 N-CA-C 107.974 -1.121 . . . . 0.0 107.974 179.986 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 57' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -46.37 109.95 0.23 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.492 1.12 . . . . 0.0 109.324 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 3.0 mtpt . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.494 1.121 . . . . 0.0 109.333 179.964 . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.342 0 N-CA-C 110.343 -0.243 . . . . 0.0 110.343 . . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 44' ' ' GLN . . . . . 0.437 ' CA ' HG21 ' A' ' 47' ' ' ILE . 0.0 OUTLIER 174.59 -34.05 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.484 1.115 . . . . 0.0 110.287 -179.994 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 45' ' ' ILE . . . . . 0.594 ' O ' ' CD1' ' A' ' 49' ' ' PHE . 1.3 tp -96.92 -4.69 9.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.459 1.1 . . . . 0.0 109.324 180.0 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 5.3 tttp -113.91 -11.92 12.74 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.539 1.149 . . . . 0.0 109.304 -179.988 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 47' ' ' ILE . . . . . 0.437 HG21 ' CA ' ' A' ' 44' ' ' GLN . 0.0 OUTLIER -88.69 -19.61 7.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.527 1.142 . . . . 0.0 109.381 179.896 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 48' ' ' TRP . . . . . 0.435 ' N ' ' CD1' ' A' ' 47' ' ' ILE . 0.0 OUTLIER -90.48 -33.81 15.82 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.581 1.176 . . . . 0.0 107.974 179.987 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 49' ' ' PHE . . . . . 0.594 ' CD1' ' O ' ' A' ' 45' ' ' ILE . 3.7 m-85 -65.83 -28.14 68.77 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.453 1.096 . . . . 0.0 111.054 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 50' ' ' GLN . . . . . . . . . . . . . 2.4 tt0 -77.02 -35.43 56.97 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.494 1.122 . . . . 0.0 110.243 -179.99 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 51' ' ' ASN . . . . . . . . . . . . . 2.7 m120 -63.49 -38.86 92.76 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.471 1.107 . . . . 0.0 109.271 -179.917 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 1.5 ttt180 -76.56 -22.43 54.32 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.457 1.098 . . . . 0.0 110.248 -179.989 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -69.95 -21.11 63.29 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.518 1.136 . . . . 0.0 110.322 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER -73.57 -21.19 60.42 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.588 1.18 . . . . 0.0 110.963 -179.995 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 1.5 mttt -119.54 56.12 0.94 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.42 1.075 . . . . 0.0 109.267 -179.961 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 56' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -162.43 -47.13 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 N-CA-C 108.02 -1.104 . . . . 0.0 108.02 179.938 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 57' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -54.82 159.04 2.42 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.461 1.101 . . . . 0.0 109.294 -179.98 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.531 1.144 . . . . 0.0 109.291 179.947 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 110.302 -0.259 . . . . 0.0 110.302 . . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 44' ' ' GLN . . . . . 0.423 ' CA ' HD12 ' A' ' 47' ' ' ILE . 1.6 mt-30 -148.22 19.28 1.09 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.404 1.065 . . . . 0.0 110.281 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 1.3 tp -100.74 -15.48 7.55 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.524 1.14 . . . . 0.0 109.332 179.952 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -102.41 1.57 35.53 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.535 1.147 . . . . 0.0 109.355 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 47' ' ' ILE . . . . . 0.424 HD13 ' N ' ' A' ' 48' ' ' TRP . 0.0 OUTLIER -110.79 -20.92 5.94 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.454 1.096 . . . . 0.0 109.294 -179.961 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 48' ' ' TRP . . . . . 0.424 ' N ' HD13 ' A' ' 47' ' ' ILE . 0.0 OUTLIER -91.13 -32.15 15.95 Favored 'General case' 0 C--N 1.325 -0.49 0 N-CA-C 107.985 -1.117 . . . . 0.0 107.985 -179.946 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 49' ' ' PHE . . . . . . . . . . . . . 3.9 m-30 -70.55 -21.21 62.73 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.419 1.074 . . . . 0.0 111.006 -179.992 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 50' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -98.5 1.81 46.99 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.443 1.09 . . . . 0.0 110.341 179.963 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 51' ' ' ASN . . . . . . . . . . . . . 3.9 m-20 -110.43 -38.13 5.31 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.52 1.137 . . . . 0.0 109.281 -179.969 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -73.2 -22.4 60.46 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.442 1.089 . . . . 0.0 110.333 179.978 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 6.9 mtp180 -88.75 52.51 2.44 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.536 1.148 . . . . 0.0 110.344 179.985 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 54' ' ' MET . . . . . 0.434 ' O ' ' N ' ' A' ' 57' ' ' LYS . 0.0 OUTLIER -144.09 -44.59 0.26 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.531 1.145 . . . . 0.0 111.034 -179.921 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -40.85 -54.51 2.67 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.564 1.165 . . . . 0.0 109.258 -179.993 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 56' ' ' TRP . . . . . 0.41 ' O ' ' CG ' ' A' ' 57' ' ' LYS . 1.4 t-105 -44.19 -49.33 9.17 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.488 1.117 . . . . 0.0 108.013 179.974 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 57' ' ' LYS . . . . . 0.434 ' N ' ' O ' ' A' ' 54' ' ' MET . 0.0 OUTLIER 47.61 -162.39 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.582 1.176 . . . . 0.0 109.248 -179.963 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.529 1.143 . . . . 0.0 109.353 179.99 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 8.3 ptp180 . . . . . 0 N--CA 1.452 -0.372 0 N-CA-C 110.321 -0.252 . . . . 0.0 110.321 . . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 44' ' ' GLN . . . . . . . . . . . . . 2.0 tt0 -150.45 20.78 0.83 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.511 1.132 . . . . 0.0 110.283 179.972 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 45' ' ' ILE . . . . . 0.495 ' CD1' ' O ' ' A' ' 45' ' ' ILE . 0.0 OUTLIER -101.05 1.03 10.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.55 1.156 . . . . 0.0 109.293 -179.959 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 2.4 pttt -111.28 -1.27 16.12 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.428 1.08 . . . . 0.0 109.356 179.968 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 47' ' ' ILE . . . . . 0.47 ' CD1' ' N ' ' A' ' 48' ' ' TRP . 0.0 OUTLIER -87.93 -30.44 5.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.524 1.14 . . . . 0.0 109.406 179.889 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 48' ' ' TRP . . . . . 0.47 ' N ' ' CD1' ' A' ' 47' ' ' ILE . 0.0 OUTLIER -85.85 -38.31 18.24 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.567 1.167 . . . . 0.0 107.963 -179.987 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 49' ' ' PHE . . . . . . . . . . . . . 3.3 m-85 -63.69 -25.96 68.44 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.503 1.127 . . . . 0.0 110.976 179.984 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 50' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -78.65 -33.02 47.48 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.481 1.113 . . . . 0.0 110.269 -179.942 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 51' ' ' ASN . . . . . . . . . . . . . 2.8 m120 -65.09 -43.15 93.08 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.485 1.116 . . . . 0.0 109.304 -179.997 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -71.53 -22.58 61.75 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.485 1.116 . . . . 0.0 110.295 179.981 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -75.98 -22.19 56.13 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.519 1.137 . . . . 0.0 110.301 179.988 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -123.98 53.98 1.36 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.518 1.136 . . . . 0.0 110.922 -179.942 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 8.0 ttmt -157.05 -45.84 0.07 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.479 1.112 . . . . 0.0 109.307 179.988 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 56' ' ' TRP . . . . . . . . . . . . . 0.3 OUTLIER -44.2 -52.96 6.97 Favored 'General case' 0 C--N 1.325 -0.481 0 N-CA-C 107.911 -1.144 . . . . 0.0 107.911 -179.957 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 57' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -42.39 131.61 3.67 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.545 1.153 . . . . 0.0 109.308 -179.974 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 14.8 tptm . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.61 1.194 . . . . 0.0 109.291 179.986 . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 8.4 mtm180 . . . . . 0 N--CA 1.453 -0.319 0 N-CA-C 110.291 -0.263 . . . . 0.0 110.291 . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 44' ' ' GLN . . . . . 0.463 ' HA ' ' CD1' ' A' ' 47' ' ' ILE . 29.7 tt0 -147.06 19.77 1.25 Allowed 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.59 1.182 . . . . 0.0 110.284 179.975 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 45' ' ' ILE . . . . . 0.432 ' O ' ' CG2' ' A' ' 45' ' ' ILE . 0.7 OUTLIER -117.94 -6.13 11.51 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.509 1.13 . . . . 0.0 109.333 179.973 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -112.8 -1.41 14.67 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.496 1.123 . . . . 0.0 109.363 179.99 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 47' ' ' ILE . . . . . 0.463 ' CD1' ' HA ' ' A' ' 44' ' ' GLN . 1.6 pp -111.58 -25.53 3.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.46 1.1 . . . . 0.0 109.37 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 48' ' ' TRP . . . . . 0.44 ' N ' ' CD1' ' A' ' 47' ' ' ILE . 0.0 OUTLIER -88.16 -30.38 19.84 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.533 1.146 . . . . 0.0 108.037 179.937 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 49' ' ' PHE . . . . . 0.628 ' CD1' ' N ' ' A' ' 50' ' ' GLN . 0.0 OUTLIER -67.76 -38.95 84.12 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.436 1.085 . . . . 0.0 110.961 -179.995 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 50' ' ' GLN . . . . . 0.628 ' N ' ' CD1' ' A' ' 49' ' ' PHE . 0.0 OUTLIER -73.89 -8.52 56.39 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.5 1.125 . . . . 0.0 110.312 -179.994 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 51' ' ' ASN . . . . . . . . . . . . . 66.2 m-20 -90.42 -41.69 11.32 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.599 1.187 . . . . 0.0 109.297 179.999 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -76.84 -21.41 55.08 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.55 1.156 . . . . 0.0 110.291 179.975 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 34.1 mtt85 -110.3 34.27 4.01 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.457 1.098 . . . . 0.0 110.295 179.973 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -113.89 -21.47 10.62 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.479 1.112 . . . . 0.0 111.064 179.942 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -113.65 46.35 1.3 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.468 1.105 . . . . 0.0 109.317 179.97 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 56' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -133.0 -49.01 0.86 Allowed 'General case' 0 C--N 1.326 -0.433 0 N-CA-C 107.977 -1.119 . . . . 0.0 107.977 179.988 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 57' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -110.13 108.09 18.14 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.524 1.14 . . . . 0.0 109.291 179.978 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 12.5 mttt . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.495 1.122 . . . . 0.0 109.266 179.973 . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 12.0 mtt180 . . . . . 0 N--CA 1.452 -0.364 0 N-CA-C 110.291 -0.263 . . . . 0.0 110.291 . . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 44' ' ' GLN . . . . . 0.47 ' HA ' ' CG1' ' A' ' 47' ' ' ILE . 3.6 mt-30 -156.4 28.4 0.34 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.533 1.146 . . . . 0.0 110.292 -179.973 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 45' ' ' ILE . . . . . 0.426 ' O ' ' CG2' ' A' ' 45' ' ' ILE . 0.8 OUTLIER -117.5 -6.77 11.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.548 1.155 . . . . 0.0 109.281 179.966 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -112.78 -1.52 14.66 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.487 1.117 . . . . 0.0 109.255 -179.969 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 47' ' ' ILE . . . . . 0.47 ' CG1' ' HA ' ' A' ' 44' ' ' GLN . 1.7 pp -111.74 -25.72 3.39 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.546 1.153 . . . . 0.0 109.244 -179.971 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 48' ' ' TRP . . . . . 0.444 ' N ' ' CD1' ' A' ' 47' ' ' ILE . 0.0 OUTLIER -87.79 -30.57 20.15 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.519 1.137 . . . . 0.0 107.977 -179.981 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 49' ' ' PHE . . . . . 0.632 ' CD1' ' N ' ' A' ' 50' ' ' GLN . 0.1 OUTLIER -67.05 -38.52 86.0 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.491 1.119 . . . . 0.0 111.037 -179.993 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 50' ' ' GLN . . . . . 0.632 ' N ' ' CD1' ' A' ' 49' ' ' PHE . 4.3 pt20 -76.14 -24.13 54.87 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.501 1.126 . . . . 0.0 110.339 179.922 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 51' ' ' ASN . . . . . . . . . . . . . 47.7 m-20 -80.18 -30.2 38.78 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.475 1.109 . . . . 0.0 109.344 179.974 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 52' ' ' ARG . . . . . 0.457 ' O ' ' CD1' ' A' ' 56' ' ' TRP . 0.0 OUTLIER -93.6 -11.79 30.95 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.51 1.132 . . . . 0.0 110.285 -179.987 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 53' ' ' ARG . . . . . 0.43 ' O ' ' CB ' ' A' ' 54' ' ' MET . 1.7 ttm180 -105.84 63.92 0.68 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.492 1.12 . . . . 0.0 110.314 179.98 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 54' ' ' MET . . . . . 0.43 ' CB ' ' O ' ' A' ' 53' ' ' ARG . 0.0 OUTLIER 165.47 -28.82 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.56 1.163 . . . . 0.0 111.023 -179.97 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -66.32 -25.25 66.74 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.492 1.12 . . . . 0.0 109.285 -179.982 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 56' ' ' TRP . . . . . 0.457 ' CD1' ' O ' ' A' ' 52' ' ' ARG . 7.2 p-90 -126.22 61.65 1.28 Allowed 'General case' 0 C--N 1.324 -0.5 0 N-CA-C 108.023 -1.103 . . . . 0.0 108.023 -179.989 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 57' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER 179.54 -179.83 0.44 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.525 1.141 . . . . 0.0 109.293 179.981 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.488 1.118 . . . . 0.0 109.307 179.957 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 20.4 mtt-85 . . . . . 0 N--CA 1.452 -0.33 0 N-CA-C 110.309 -0.256 . . . . 0.0 110.309 . . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 44' ' ' GLN . . . . . 0.46 ' HA ' ' CG1' ' A' ' 47' ' ' ILE . 13.4 pt20 -91.41 17.37 8.6 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.466 1.104 . . . . 0.0 110.287 179.985 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER -114.46 3.0 8.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.508 1.13 . . . . 0.0 109.324 -180.0 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 13.9 pttp -122.6 -0.49 9.17 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.49 1.119 . . . . 0.0 109.296 -179.945 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 47' ' ' ILE . . . . . 0.46 ' CG1' ' HA ' ' A' ' 44' ' ' GLN . 1.6 pp -111.94 -25.46 3.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.462 1.101 . . . . 0.0 109.275 -179.989 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 48' ' ' TRP . . . . . 0.435 ' N ' ' CD1' ' A' ' 47' ' ' ILE . 0.0 OUTLIER -86.9 -32.31 20.25 Favored 'General case' 0 C--N 1.325 -0.474 0 N-CA-C 107.973 -1.121 . . . . 0.0 107.973 -179.977 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 49' ' ' PHE . . . . . 0.636 ' CD1' ' N ' ' A' ' 50' ' ' GLN . 0.1 OUTLIER -64.46 -38.98 92.93 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.504 1.128 . . . . 0.0 111.054 179.978 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 50' ' ' GLN . . . . . 0.636 ' N ' ' CD1' ' A' ' 49' ' ' PHE . 0.2 OUTLIER -65.88 -36.14 82.6 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.541 1.15 . . . . 0.0 110.345 179.953 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 51' ' ' ASN . . . . . . . . . . . . . 5.2 m120 -59.51 -49.7 76.76 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.408 1.067 . . . . 0.0 109.316 -179.994 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -70.59 -21.48 62.67 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.427 1.079 . . . . 0.0 110.264 179.979 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -80.62 52.51 1.69 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.483 1.115 . . . . 0.0 110.303 -179.992 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER 49.02 32.31 3.85 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.498 1.124 . . . . 0.0 110.983 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 57.4 30.96 19.44 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.496 1.122 . . . . 0.0 109.265 -179.995 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 56' ' ' TRP . . . . . . . . . . . . . 5.1 t90 60.68 32.83 20.34 Favored 'General case' 0 C--N 1.325 -0.486 0 N-CA-C 107.958 -1.127 . . . . 0.0 107.958 179.965 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 57' ' ' LYS . . . . . . . . . . . . . 4.1 mmtt 70.6 -75.79 0.07 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.482 1.114 . . . . 0.0 109.296 -179.975 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.506 0 O-C-N 124.55 1.156 . . . . 0.0 109.252 -179.978 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 43' ' ' ARG . . . . . 0.425 ' C ' ' N ' ' A' ' 45' ' ' ILE . 3.8 mmt180 . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 110.344 -0.243 . . . . 0.0 110.344 . . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 44' ' ' GLN . . . . . 0.462 ' HA ' ' CG1' ' A' ' 47' ' ' ILE . 6.8 pt20 39.9 29.3 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.538 1.149 . . . . 0.0 110.305 -179.949 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 45' ' ' ILE . . . . . 0.425 ' N ' ' C ' ' A' ' 43' ' ' ARG . 1.1 tp -114.26 2.08 8.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.543 1.152 . . . . 0.0 109.337 179.967 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -122.38 -0.48 9.29 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.461 1.101 . . . . 0.0 109.255 -179.971 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 47' ' ' ILE . . . . . 0.462 ' CG1' ' HA ' ' A' ' 44' ' ' GLN . 1.6 pp -111.86 -25.54 3.46 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.54 0 O-C-N 124.502 1.127 . . . . 0.0 109.311 179.967 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 48' ' ' TRP . . . . . 0.426 ' N ' HD13 ' A' ' 47' ' ' ILE . 0.0 OUTLIER -87.08 -31.92 20.22 Favored 'General case' 0 C--N 1.326 -0.437 0 N-CA-C 108.002 -1.111 . . . . 0.0 108.002 179.999 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 49' ' ' PHE . . . . . 0.633 ' CD1' ' N ' ' A' ' 50' ' ' GLN . 0.1 OUTLIER -65.21 -39.01 92.22 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.528 1.143 . . . . 0.0 111.006 -179.962 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 50' ' ' GLN . . . . . 0.633 ' N ' ' CD1' ' A' ' 49' ' ' PHE . 0.4 OUTLIER -67.41 -33.36 75.02 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.505 1.128 . . . . 0.0 110.241 179.968 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 51' ' ' ASN . . . . . 0.437 ' ND2' ' O ' ' A' ' 47' ' ' ILE . 12.1 m-80 -61.08 -48.22 82.73 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.445 1.091 . . . . 0.0 109.294 -179.988 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -72.94 -22.27 60.74 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.529 1.143 . . . . 0.0 110.262 -179.966 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -79.09 -15.91 57.51 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.49 1.119 . . . . 0.0 110.217 -179.942 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 26.9 mtt -120.94 35.86 4.76 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.467 1.104 . . . . 0.0 111.017 -179.96 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 2.2 tttt -121.31 -46.17 2.3 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.494 1.121 . . . . 0.0 109.286 -179.977 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 56' ' ' TRP . . . . . . . . . . . . . 1.3 m0 -46.1 -53.37 10.43 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.518 1.136 . . . . 0.0 108.01 -179.992 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 57' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 64.37 119.29 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.562 1.164 . . . . 0.0 109.332 179.982 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.324 -0.53 0 O-C-N 124.556 1.16 . . . . 0.0 109.249 -179.923 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.325 0 N-CA-C 110.35 -0.241 . . . . 0.0 110.35 . . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 44' ' ' GLN . . . . . 0.459 ' HA ' ' CD1' ' A' ' 47' ' ' ILE . 8.1 pt20 -126.28 1.72 7.07 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.441 1.088 . . . . 0.0 110.347 -179.997 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 1.5 tp -96.2 -0.51 10.55 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.532 1.145 . . . . 0.0 109.276 -179.985 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -124.1 2.29 8.6 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.522 1.139 . . . . 0.0 109.337 179.984 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 47' ' ' ILE . . . . . 0.54 ' CD1' ' N ' ' A' ' 48' ' ' TRP . 0.0 OUTLIER -112.08 -32.51 2.17 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.563 1.165 . . . . 0.0 109.315 179.984 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 48' ' ' TRP . . . . . 0.54 ' N ' ' CD1' ' A' ' 47' ' ' ILE . 0.0 OUTLIER -83.39 -27.71 29.44 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.559 1.162 . . . . 0.0 108.044 179.893 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 49' ' ' PHE . . . . . 0.554 ' CE1' ' HB3' ' A' ' 50' ' ' GLN . 0.0 OUTLIER -70.44 -39.27 74.47 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.492 1.12 . . . . 0.0 111.025 179.959 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 50' ' ' GLN . . . . . 0.554 ' HB3' ' CE1' ' A' ' 49' ' ' PHE . 0.0 OUTLIER -80.45 -14.51 58.23 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.476 1.11 . . . . 0.0 110.312 179.985 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 51' ' ' ASN . . . . . 0.443 ' ND2' ' O ' ' A' ' 47' ' ' ILE . 14.1 m-20 -86.16 -30.53 22.4 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.546 1.154 . . . . 0.0 109.289 179.972 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -93.25 -17.89 23.12 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.488 1.117 . . . . 0.0 110.273 -179.968 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -56.6 -21.62 28.1 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.541 1.151 . . . . 0.0 110.287 179.996 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -90.76 -15.48 30.1 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.511 1.132 . . . . 0.0 110.982 -179.975 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -69.08 -44.61 72.2 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.401 1.063 . . . . 0.0 109.282 -179.984 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 56' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -49.39 -43.13 44.01 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.546 1.154 . . . . 0.0 108.002 179.969 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 57' ' ' LYS . . . . . . . . . . . . . 10.4 mtmt 64.98 170.2 0.2 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.499 1.124 . . . . 0.0 109.273 179.988 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 8.4 mtmt . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.512 1.133 . . . . 0.0 109.313 179.952 . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 12.1 mtm-85 . . . . . 0 N--CA 1.452 -0.326 0 N-CA-C 110.307 -0.256 . . . . 0.0 110.307 . . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 44' ' ' GLN . . . . . 0.418 ' C ' ' N ' ' A' ' 46' ' ' LYS . 1.4 tt0 -147.62 -149.65 0.3 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.456 1.097 . . . . 0.0 110.326 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 45' ' ' ILE . . . . . 0.402 ' C ' ' O ' ' A' ' 44' ' ' GLN . 6.4 tp 39.95 31.38 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.496 1.122 . . . . 0.0 109.262 -179.975 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 46' ' ' LYS . . . . . 0.418 ' N ' ' C ' ' A' ' 44' ' ' GLN . 0.0 OUTLIER -164.04 -39.1 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.512 1.133 . . . . 0.0 109.271 179.968 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 47' ' ' ILE . . . . . 0.493 ' CD1' ' N ' ' A' ' 48' ' ' TRP . 2.3 pp -62.99 -32.57 56.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.518 1.136 . . . . 0.0 109.339 179.997 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 48' ' ' TRP . . . . . 0.493 ' N ' ' CD1' ' A' ' 47' ' ' ILE . 0.0 OUTLIER -81.26 -42.15 21.11 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.548 1.155 . . . . 0.0 108.077 179.921 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 49' ' ' PHE . . . . . . . . . . . . . 62.2 m-85 -59.42 -31.57 69.39 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.488 1.118 . . . . 0.0 111.04 179.945 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 50' ' ' GLN . . . . . 0.434 ' O ' ' CE ' ' A' ' 54' ' ' MET . 0.0 OUTLIER -91.78 7.76 40.3 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.505 1.128 . . . . 0.0 110.284 179.981 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 51' ' ' ASN . . . . . . . . . . . . . 74.2 m-20 -110.0 -36.37 5.89 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.467 1.105 . . . . 0.0 109.354 179.977 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 9.1 tpt180 -76.89 -22.27 53.67 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.496 1.122 . . . . 0.0 110.344 179.964 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -80.37 -19.64 45.91 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.452 1.095 . . . . 0.0 110.276 -179.981 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 54' ' ' MET . . . . . 0.434 ' CE ' ' O ' ' A' ' 50' ' ' GLN . 0.0 OUTLIER -51.19 -22.15 2.45 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.513 1.133 . . . . 0.0 111.011 -179.987 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -52.29 -50.77 61.52 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.433 1.083 . . . . 0.0 109.274 179.98 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 56' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -44.36 -53.94 6.3 Favored 'General case' 0 C--N 1.325 -0.466 0 N-CA-C 107.961 -1.125 . . . . 0.0 107.961 -179.959 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 57' ' ' LYS . . . . . . . . . . . . . 9.3 mttm -133.8 86.12 2.26 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.569 1.168 . . . . 0.0 109.301 -179.998 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.456 0 O-C-N 124.48 1.113 . . . . 0.0 109.339 179.975 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 43' ' ' ARG . . . . . 0.498 ' O ' ' CB ' ' A' ' 44' ' ' GLN . 5.0 mpt_? . . . . . 0 N--CA 1.452 -0.335 0 N-CA-C 110.256 -0.275 . . . . 0.0 110.256 . . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 44' ' ' GLN . . . . . 0.498 ' CB ' ' O ' ' A' ' 43' ' ' ARG . 16.0 tt0 86.42 -13.66 0.54 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.463 1.102 . . . . 0.0 110.366 -179.98 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 1.4 tp -95.4 -2.26 10.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.517 1.136 . . . . 0.0 109.338 179.966 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 1.8 tptm -113.72 -18.63 11.82 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.473 1.108 . . . . 0.0 109.346 179.966 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 47' ' ' ILE . . . . . 0.542 ' CD1' ' N ' ' A' ' 48' ' ' TRP . 0.0 OUTLIER -91.71 -29.48 4.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.497 1.123 . . . . 0.0 109.246 179.989 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 48' ' ' TRP . . . . . 0.542 ' N ' ' CD1' ' A' ' 47' ' ' ILE . 0.0 OUTLIER -90.54 -16.48 28.74 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.447 1.092 . . . . 0.0 108.054 179.956 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 49' ' ' PHE . . . . . . . . . . . . . 0.0 OUTLIER -80.97 -35.23 32.39 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.449 1.093 . . . . 0.0 111.028 179.993 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 50' ' ' GLN . . . . . . . . . . . . . 1.1 pp0? -81.68 -17.73 46.95 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.562 1.164 . . . . 0.0 110.258 179.991 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 51' ' ' ASN . . . . . 0.436 ' ND2' ' O ' ' A' ' 47' ' ' ILE . 75.4 m-20 -81.42 -34.09 31.76 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.55 1.157 . . . . 0.0 109.337 179.985 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 3.9 tmm_? -88.36 -22.06 24.0 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.526 1.141 . . . . 0.0 110.255 -179.994 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 5.2 ttt-85 -72.54 -22.54 61.0 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.585 1.178 . . . . 0.0 110.256 -179.923 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 54' ' ' MET . . . . . 0.413 ' O ' ' N ' ' A' ' 57' ' ' LYS . 1.9 tpp -61.15 -21.85 64.14 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.514 1.134 . . . . 0.0 111.013 179.987 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -42.02 -49.8 4.66 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.461 1.101 . . . . 0.0 109.302 179.997 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 56' ' ' TRP . . . . . . . . . . . . . 7.8 m95 -45.07 -50.23 11.11 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.507 1.13 . . . . 0.0 108.015 179.972 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 57' ' ' LYS . . . . . 0.413 ' N ' ' O ' ' A' ' 54' ' ' MET . 0.2 OUTLIER -81.2 86.92 6.13 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.459 1.1 . . . . 0.0 109.392 179.962 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 7.9 mttt . . . . . 0 C--N 1.326 -0.441 0 O-C-N 124.491 1.119 . . . . 0.0 109.373 -179.871 . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 110.317 -0.253 . . . . 0.0 110.317 . . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 44' ' ' GLN . . . . . 0.671 ' CA ' HD11 ' A' ' 47' ' ' ILE . 12.4 mt-30 -131.83 24.18 4.65 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.521 1.138 . . . . 0.0 110.295 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 45' ' ' ILE . . . . . 0.592 HG23 ' CE1' ' A' ' 49' ' ' PHE . 4.8 mt -110.99 -18.7 7.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.52 1.138 . . . . 0.0 109.278 -179.971 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 19.2 tttt -94.92 -13.18 25.63 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.535 1.147 . . . . 0.0 109.314 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 47' ' ' ILE . . . . . 0.828 HD12 ' N ' ' A' ' 48' ' ' TRP . 1.2 pp -104.0 -13.86 8.74 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.475 1.109 . . . . 0.0 109.284 -179.964 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 48' ' ' TRP . . . . . 0.828 ' N ' HD12 ' A' ' 47' ' ' ILE . 0.0 OUTLIER -93.7 -31.62 14.36 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.546 1.154 . . . . 0.0 108.018 179.96 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 49' ' ' PHE . . . . . 0.592 ' CE1' HG23 ' A' ' 45' ' ' ILE . 3.8 m-30 -66.94 -33.56 75.85 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.53 1.144 . . . . 0.0 110.961 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 50' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -85.71 -12.04 52.18 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.505 1.128 . . . . 0.0 110.296 -179.983 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 51' ' ' ASN . . . . . . . . . . . . . 3.0 m-80 -89.55 -40.69 12.47 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.503 1.127 . . . . 0.0 109.289 -180.0 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -69.98 -22.31 63.15 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.492 1.12 . . . . 0.0 110.289 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.13 -18.38 57.76 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.502 1.126 . . . . 0.0 110.331 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 0.8 OUTLIER -81.91 -18.42 43.73 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.501 1.125 . . . . 0.0 110.981 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -62.8 -44.23 96.71 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.468 1.105 . . . . 0.0 109.291 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 56' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -46.11 -53.69 9.9 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.499 1.124 . . . . 0.0 107.978 -179.98 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 57' ' ' LYS . . . . . . . . . . . . . 1.8 ttpt . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.488 1.117 . . . . 0.0 109.295 179.998 . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 43' ' ' ARG . . . . . 0.413 ' NH1' ' HB2' ' A' ' 43' ' ' ARG . 2.4 mtm105 . . . . . 0 N--CA 1.452 -0.34 0 N-CA-C 110.336 -0.246 . . . . 0.0 110.336 . . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 44' ' ' GLN . . . . . 0.59 ' CA ' HD11 ' A' ' 47' ' ' ILE . 9.2 mt-30 -149.94 24.42 0.85 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.423 1.077 . . . . 0.0 110.312 -179.977 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 1.4 mp -112.11 -15.2 10.33 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.475 1.109 . . . . 0.0 109.299 179.969 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -98.21 -9.94 24.85 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.563 1.164 . . . . 0.0 109.294 179.928 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 47' ' ' ILE . . . . . 0.803 HD12 ' N ' ' A' ' 48' ' ' TRP . 1.2 pp -103.66 -14.99 8.29 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.448 1.092 . . . . 0.0 109.276 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 48' ' ' TRP . . . . . 0.803 ' N ' HD12 ' A' ' 47' ' ' ILE . 0.0 OUTLIER -90.04 -38.62 13.47 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.141 . . . . 0.0 108.007 -179.968 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 49' ' ' PHE . . . . . . . . . . . . . 8.0 m-30 -60.69 -34.12 73.88 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.556 1.16 . . . . 0.0 110.982 179.973 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 50' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -71.78 -33.23 68.43 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.551 1.157 . . . . 0.0 110.333 -179.973 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 51' ' ' ASN . . . . . 0.528 ' ND2' ' O ' ' A' ' 47' ' ' ILE . 6.9 m-80 -68.98 -50.7 46.69 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.519 1.137 . . . . 0.0 109.252 179.976 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -70.97 -7.35 45.51 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.515 1.135 . . . . 0.0 110.343 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 2.3 ttt180 -79.98 -20.45 45.48 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.421 1.075 . . . . 0.0 110.236 -179.948 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 1.2 mtt -117.73 29.73 7.67 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.433 1.083 . . . . 0.0 111.056 179.995 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -125.34 -44.59 1.86 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.488 1.118 . . . . 0.0 109.335 179.967 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 56' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -51.08 -49.76 60.04 Favored 'General case' 0 C--N 1.324 -0.516 0 N-CA-C 107.95 -1.13 . . . . 0.0 107.95 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 57' ' ' LYS . . . . . . . . . . . . . 1.5 tptt . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.465 1.103 . . . . 0.0 109.282 -179.933 . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 6.6 mtp180 . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 110.285 -0.265 . . . . 0.0 110.285 . . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 44' ' ' GLN . . . . . 0.607 ' HA ' HD11 ' A' ' 47' ' ' ILE . 2.7 tt0 -127.24 11.25 6.94 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.461 1.101 . . . . 0.0 110.329 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 45' ' ' ILE . . . . . 0.57 HG23 ' CZ ' ' A' ' 49' ' ' PHE . 1.4 mp -107.77 -16.82 8.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.504 1.128 . . . . 0.0 109.309 179.989 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 5.8 mmtp -94.38 -16.98 22.98 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.447 1.092 . . . . 0.0 109.347 179.948 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 47' ' ' ILE . . . . . 0.761 HD12 ' N ' ' A' ' 48' ' ' TRP . 1.0 OUTLIER -99.24 -9.7 8.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.569 1.168 . . . . 0.0 109.273 179.989 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 48' ' ' TRP . . . . . 0.761 ' N ' HD12 ' A' ' 47' ' ' ILE . 0.0 OUTLIER -94.77 -36.31 11.75 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.523 1.139 . . . . 0.0 108.029 -179.978 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 49' ' ' PHE . . . . . 0.57 ' CZ ' HG23 ' A' ' 45' ' ' ILE . 7.8 m-30 -64.15 -33.07 74.94 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.51 1.131 . . . . 0.0 111.022 179.944 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 50' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -84.33 -3.61 58.37 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.522 1.139 . . . . 0.0 110.323 179.971 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 51' ' ' ASN . . . . . . . . . . . . . 2.5 m120 -93.32 -44.01 8.51 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.503 1.127 . . . . 0.0 109.269 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -75.3 -16.55 60.42 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.507 1.129 . . . . 0.0 110.315 -179.973 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 2.6 ttp180 -92.72 20.48 6.42 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.486 1.116 . . . . 0.0 110.348 179.966 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -113.56 -22.47 10.28 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.477 1.111 . . . . 0.0 111.04 179.979 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -58.77 -53.69 55.5 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.489 1.118 . . . . 0.0 109.313 -179.993 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 56' ' ' TRP . . . . . . . . . . . . . 50.9 m95 -104.31 71.74 1.03 Allowed 'General case' 0 C--N 1.325 -0.464 0 N-CA-C 107.951 -1.129 . . . . 0.0 107.951 180.0 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 57' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.524 1.14 . . . . 0.0 109.338 179.9 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.452 -0.344 0 N-CA-C 110.33 -0.248 . . . . 0.0 110.33 . . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 44' ' ' GLN . . . . . 0.654 ' HA ' HD11 ' A' ' 47' ' ' ILE . 30.3 mt-30 -97.18 21.12 10.33 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.553 1.158 . . . . 0.0 110.335 179.964 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 45' ' ' ILE . . . . . 0.505 HD13 ' C ' ' A' ' 45' ' ' ILE . 0.0 OUTLIER -112.21 -15.06 10.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.467 1.105 . . . . 0.0 109.288 179.97 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -98.63 -11.79 21.74 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.548 1.155 . . . . 0.0 109.314 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 47' ' ' ILE . . . . . 0.812 HD12 ' N ' ' A' ' 48' ' ' TRP . 1.2 pp -104.13 -14.74 8.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.492 1.12 . . . . 0.0 109.285 179.993 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 48' ' ' TRP . . . . . 0.812 ' N ' HD12 ' A' ' 47' ' ' ILE . 0.0 OUTLIER -92.96 -32.07 14.68 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.572 1.17 . . . . 0.0 107.952 -179.95 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 49' ' ' PHE . . . . . 0.48 ' CE1' HG12 ' A' ' 45' ' ' ILE . 6.2 m-30 -66.04 -33.75 76.51 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.538 1.149 . . . . 0.0 110.919 -179.953 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 50' ' ' GLN . . . . . . . . . . . . . 5.4 tt0 -81.5 -31.64 32.78 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.551 1.157 . . . . 0.0 110.27 -179.947 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 51' ' ' ASN . . . . . 0.412 ' ND2' ' O ' ' A' ' 47' ' ' ILE . 44.9 m-20 -73.19 -33.53 65.47 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.484 1.115 . . . . 0.0 109.285 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -76.96 -21.34 54.93 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.474 1.109 . . . . 0.0 110.275 -179.952 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 53' ' ' ARG . . . . . 0.501 ' O ' ' CB ' ' A' ' 54' ' ' MET . 11.1 mtp180 -115.0 68.36 0.7 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.535 1.147 . . . . 0.0 110.272 -179.959 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 54' ' ' MET . . . . . 0.501 ' CB ' ' O ' ' A' ' 53' ' ' ARG . 0.0 OUTLIER 161.05 -26.36 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.505 1.128 . . . . 0.0 110.972 179.971 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 55' ' ' LYS . . . . . 0.4 ' HE2' ' CZ2' ' A' ' 56' ' ' TRP . 1.3 ttpm? -71.24 -34.94 71.23 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.506 1.129 . . . . 0.0 109.289 -179.973 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 56' ' ' TRP . . . . . 0.4 ' CZ2' ' HE2' ' A' ' 55' ' ' LYS . 33.9 m95 -114.59 66.43 0.68 Allowed 'General case' 0 C--N 1.325 -0.459 0 N-CA-C 108.021 -1.103 . . . . 0.0 108.021 179.996 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 57' ' ' LYS . . . . . . . . . . . . . 19.7 tttt . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.572 1.17 . . . . 0.0 109.232 -179.984 . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 43' ' ' ARG . . . . . 0.41 ' C ' ' CG ' ' A' ' 44' ' ' GLN . 2.2 ttt180 . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 110.329 -0.249 . . . . 0.0 110.329 . . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 44' ' ' GLN . . . . . 0.696 ' O ' HD11 ' A' ' 47' ' ' ILE . 3.3 pt20 39.26 37.27 0.24 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.467 1.104 . . . . 0.0 110.305 -179.979 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 45' ' ' ILE . . . . . 0.462 HD13 ' C ' ' A' ' 45' ' ' ILE . 0.0 OUTLIER -116.27 -7.88 12.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.509 1.131 . . . . 0.0 109.331 -179.981 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -112.26 10.08 20.02 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.523 1.14 . . . . 0.0 109.303 -180.0 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 47' ' ' ILE . . . . . 0.759 HD12 ' N ' ' A' ' 48' ' ' TRP . 1.3 pp -110.44 -25.5 3.53 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.507 1.129 . . . . 0.0 109.268 179.96 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 48' ' ' TRP . . . . . 0.759 ' N ' HD12 ' A' ' 47' ' ' ILE . 0.0 OUTLIER -85.83 -32.1 21.92 Favored 'General case' 0 C--N 1.325 -0.49 0 N-CA-C 108.01 -1.107 . . . . 0.0 108.01 179.97 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 49' ' ' PHE . . . . . . . . . . . . . 4.8 m-30 -64.61 -30.36 71.39 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.455 1.097 . . . . 0.0 111.032 -179.982 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 50' ' ' GLN . . . . . . . . . . . . . 1.2 tt0 -68.68 -35.6 77.43 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.498 1.123 . . . . 0.0 110.272 179.968 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 51' ' ' ASN . . . . . . . . . . . . . 18.1 m-20 -76.59 -34.55 58.41 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.551 1.157 . . . . 0.0 109.249 -179.974 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -95.72 12.67 29.07 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.436 1.085 . . . . 0.0 110.326 179.981 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 53' ' ' ARG . . . . . 0.432 ' O ' ' N ' ' A' ' 56' ' ' TRP . 0.0 OUTLIER -80.24 52.96 1.67 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.553 1.158 . . . . 0.0 110.274 179.98 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 54' ' ' MET . . . . . 0.431 ' O ' ' N ' ' A' ' 57' ' ' LYS . 6.6 ttt 38.71 58.23 1.73 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.43 1.081 . . . . 0.0 111.01 -179.958 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 47.95 43.16 17.47 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.445 1.09 . . . . 0.0 109.342 -179.957 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 56' ' ' TRP . . . . . 0.432 ' N ' ' O ' ' A' ' 53' ' ' ARG . 13.9 m95 65.13 35.59 7.81 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.496 1.123 . . . . 0.0 108.038 179.996 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 57' ' ' LYS . . . . . 0.431 ' N ' ' O ' ' A' ' 54' ' ' MET . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.432 0 O-C-N 124.455 1.097 . . . . 0.0 109.3 -179.987 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.359 0 N-CA-C 110.348 -0.242 . . . . 0.0 110.348 . . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 44' ' ' GLN . . . . . 0.739 ' CA ' HD11 ' A' ' 47' ' ' ILE . 3.7 mt-30 -101.03 34.63 2.45 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.469 1.106 . . . . 0.0 110.305 179.958 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 45' ' ' ILE . . . . . 0.608 HG23 ' CZ ' ' A' ' 49' ' ' PHE . 5.7 mt -111.14 -23.6 4.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.442 1.089 . . . . 0.0 109.289 -179.982 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 24.8 pttt -90.24 -20.21 23.26 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.496 1.123 . . . . 0.0 109.321 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 47' ' ' ILE . . . . . 0.739 HD11 ' CA ' ' A' ' 44' ' ' GLN . 0.9 OUTLIER -94.85 -7.74 9.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.577 1.173 . . . . 0.0 109.262 -179.961 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 48' ' ' TRP . . . . . 0.722 ' N ' HD12 ' A' ' 47' ' ' ILE . 0.0 OUTLIER -90.48 -46.49 8.3 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.503 1.127 . . . . 0.0 108.01 -179.98 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 49' ' ' PHE . . . . . 0.608 ' CZ ' HG23 ' A' ' 45' ' ' ILE . 22.3 m-85 -55.63 -37.54 68.33 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.537 1.148 . . . . 0.0 110.958 -179.981 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 50' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -82.64 -11.64 58.23 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.489 1.118 . . . . 0.0 110.262 -179.937 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 51' ' ' ASN . . . . . . . . . . . . . 14.9 m-20 -85.5 -37.52 19.61 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.474 1.109 . . . . 0.0 109.378 179.919 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -78.21 -22.14 48.97 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.472 1.108 . . . . 0.0 110.343 179.978 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 33.5 mtt-85 -63.66 -21.4 66.36 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.484 1.115 . . . . 0.0 110.32 -179.98 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 5.7 ttm -71.73 -22.47 61.62 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.538 1.149 . . . . 0.0 110.921 -179.937 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -82.77 -32.93 27.52 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.548 1.155 . . . . 0.0 109.317 179.947 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 56' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -48.55 -57.05 6.75 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.501 1.126 . . . . 0.0 108.039 179.939 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 57' ' ' LYS . . . . . . . . . . . . . 1.5 ptmt . . . . . 0 C--N 1.324 -0.521 0 O-C-N 124.567 1.167 . . . . 0.0 109.335 179.961 . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 1.7 mtt180 . . . . . 0 N--CA 1.452 -0.352 0 N-CA-C 110.352 -0.24 . . . . 0.0 110.352 . . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 44' ' ' GLN . . . . . 0.66 ' CA ' HD11 ' A' ' 47' ' ' ILE . 0.1 OUTLIER 52.56 20.7 1.57 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.484 1.115 . . . . 0.0 110.22 179.9 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 45' ' ' ILE . . . . . 0.52 HG13 ' CZ ' ' A' ' 49' ' ' PHE . 1.1 tp -108.33 -13.84 10.16 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.542 1.151 . . . . 0.0 109.277 -179.95 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -99.5 -14.9 18.87 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.522 1.139 . . . . 0.0 109.28 -179.977 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 47' ' ' ILE . . . . . 0.805 HD12 ' N ' ' A' ' 48' ' ' TRP . 1.1 pp -101.43 -12.73 8.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.52 1.138 . . . . 0.0 109.28 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 48' ' ' TRP . . . . . 0.805 ' N ' HD12 ' A' ' 47' ' ' ILE . 0.0 OUTLIER -91.49 -39.26 12.04 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.514 1.134 . . . . 0.0 107.984 -179.993 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 49' ' ' PHE . . . . . 0.52 ' CZ ' HG13 ' A' ' 45' ' ' ILE . 12.4 m-30 -60.33 -34.48 73.88 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.513 1.133 . . . . 0.0 110.954 -179.917 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 50' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -73.38 -34.36 65.51 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.494 1.121 . . . . 0.0 110.358 179.979 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 51' ' ' ASN . . . . . 0.439 ' ND2' ' O ' ' A' ' 47' ' ' ILE . 1.9 m-80 -61.25 -38.32 86.27 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.442 1.089 . . . . 0.0 109.367 179.919 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -81.21 -22.17 39.02 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.558 1.161 . . . . 0.0 110.336 179.956 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -73.98 -16.5 61.07 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.367 1.042 . . . . 0.0 110.302 179.978 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -84.02 -19.95 33.61 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.5 1.125 . . . . 0.0 111.003 -179.943 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -63.18 -45.84 89.88 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.426 1.079 . . . . 0.0 109.271 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 56' ' ' TRP . . . . . . . . . . . . . 3.4 m0 -49.66 -50.41 43.49 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.553 1.158 . . . . 0.0 108.057 -179.95 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 57' ' ' LYS . . . . . . . . . . . . . 1.1 pptp? . . . . . 0 C--N 1.326 -0.452 0 O-C-N 124.518 1.136 . . . . 0.0 109.346 179.921 . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 110.245 -0.28 . . . . 0.0 110.245 . . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 44' ' ' GLN . . . . . 0.964 ' HA ' HD12 ' A' ' 47' ' ' ILE . 1.7 tt0 64.43 11.97 6.95 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.481 1.113 . . . . 0.0 110.332 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 5.9 mt -107.32 -19.98 6.36 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.424 1.077 . . . . 0.0 109.337 179.974 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 4.4 mmtt -100.13 -20.72 15.85 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.519 1.137 . . . . 0.0 109.278 -179.966 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 47' ' ' ILE . . . . . 0.964 HD12 ' HA ' ' A' ' 44' ' ' GLN . 0.0 OUTLIER -85.39 -10.11 11.38 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.425 0 O-C-N 124.504 1.127 . . . . 0.0 109.259 -179.999 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 48' ' ' TRP . . . . . 0.828 ' N ' HD13 ' A' ' 47' ' ' ILE . 0.0 OUTLIER -93.36 -39.26 11.04 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.502 1.126 . . . . 0.0 107.962 -179.925 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 49' ' ' PHE . . . . . . . . . . . . . 13.3 m-30 -61.44 -29.35 69.9 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.503 1.127 . . . . 0.0 111.032 -179.99 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 50' ' ' GLN . . . . . 0.438 ' NE2' ' HA ' ' A' ' 47' ' ' ILE . 3.1 pt20 -79.23 -24.39 43.09 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.547 1.155 . . . . 0.0 110.245 179.999 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 51' ' ' ASN . . . . . . . . . . . . . 25.0 m-20 -83.31 -39.62 20.56 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.501 1.126 . . . . 0.0 109.321 179.959 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 52' ' ' ARG . . . . . 0.475 ' HG2' ' CD1' ' A' ' 56' ' ' TRP . 4.0 ttp180 -72.02 -11.57 60.83 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.573 1.171 . . . . 0.0 110.289 -179.958 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 53' ' ' ARG . . . . . 0.498 ' O ' ' CB ' ' A' ' 54' ' ' MET . 0.0 OUTLIER -92.11 57.63 3.13 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.492 1.12 . . . . 0.0 110.265 -179.963 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 54' ' ' MET . . . . . 0.498 ' CB ' ' O ' ' A' ' 53' ' ' ARG . 2.8 mtp 161.0 -26.27 0.0 OUTLIER 'General case' 0 C--N 1.327 -0.413 0 O-C-N 124.443 1.089 . . . . 0.0 110.968 179.957 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -79.35 -28.51 42.03 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.492 1.12 . . . . 0.0 109.305 -179.991 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 56' ' ' TRP . . . . . 0.475 ' CD1' ' HG2' ' A' ' 52' ' ' ARG . 1.0 OUTLIER -52.84 -56.93 12.15 Favored 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 107.981 -1.118 . . . . 0.0 107.981 -179.978 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 57' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.519 1.137 . . . . 0.0 109.339 179.971 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.452 -0.34 0 N-CA-C 110.311 -0.255 . . . . 0.0 110.311 . . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 44' ' ' GLN . . . . . 0.956 ' HA ' HD12 ' A' ' 47' ' ' ILE . 38.8 mt-30 -96.74 34.01 1.76 Allowed 'General case' 0 C--N 1.323 -0.545 0 O-C-N 124.541 1.15 . . . . 0.0 110.316 -179.99 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 45' ' ' ILE . . . . . 0.402 ' HA ' HD13 ' A' ' 45' ' ' ILE . 20.0 mm -108.37 -24.56 3.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.452 1.095 . . . . 0.0 109.281 -179.928 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -97.39 -23.02 16.28 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.53 1.144 . . . . 0.0 109.306 -179.97 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 47' ' ' ILE . . . . . 0.956 HD12 ' HA ' ' A' ' 44' ' ' GLN . 0.0 OUTLIER -85.07 -6.9 10.73 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.43 0 O-C-N 124.447 1.092 . . . . 0.0 109.307 179.981 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 48' ' ' TRP . . . . . 0.847 ' N ' HD13 ' A' ' 47' ' ' ILE . 0.0 OUTLIER -96.25 -37.91 10.34 Favored 'General case' 0 C--N 1.325 -0.469 0 N-CA-C 107.976 -1.12 . . . . 0.0 107.976 -179.986 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 49' ' ' PHE . . . . . . . . . . . . . 10.1 m-30 -63.21 -29.99 71.22 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.42 1.075 . . . . 0.0 111.056 179.972 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 50' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -81.29 -12.94 58.93 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.467 1.104 . . . . 0.0 110.334 179.984 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 51' ' ' ASN . . . . . . . . . . . . . 3.7 m120 -86.56 -45.7 10.82 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.537 1.148 . . . . 0.0 109.309 179.979 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 3.1 mtt85 -65.61 -21.81 66.61 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.465 1.103 . . . . 0.0 110.334 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -56.09 -19.5 13.38 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.577 1.173 . . . . 0.0 110.267 -179.957 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -90.09 -18.29 26.15 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.464 1.102 . . . . 0.0 110.954 -179.975 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -62.25 -40.75 97.23 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.436 1.085 . . . . 0.0 109.331 179.993 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 56' ' ' TRP . . . . . . . . . . . . . 0.6 OUTLIER -49.35 -53.25 23.25 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.47 1.106 . . . . 0.0 108.033 179.948 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 57' ' ' LYS . . . . . . . . . . . . . 7.3 ptmt . . . . . 0 C--N 1.326 -0.448 0 O-C-N 124.451 1.095 . . . . 0.0 109.271 -179.987 . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 69.7 mtt180 . . . . . 0 N--CA 1.453 -0.316 0 N-CA-C 110.326 -0.25 . . . . 0.0 110.326 . . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 44' ' ' GLN . . . . . 0.414 ' HA ' HG23 ' A' ' 47' ' ' ILE . 15.0 pt20 -92.03 1.97 56.86 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.479 1.112 . . . . 0.0 110.319 179.956 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 45' ' ' ILE . . . . . 0.632 ' O ' HG23 ' A' ' 45' ' ' ILE . 1.3 tp -100.03 17.16 3.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.561 1.163 . . . . 0.0 109.324 179.951 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -138.42 13.7 2.78 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.491 1.119 . . . . 0.0 109.256 -179.993 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 47' ' ' ILE . . . . . 0.936 HD13 ' N ' ' A' ' 48' ' ' TRP . 0.0 OUTLIER -112.48 -32.63 2.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.473 1.108 . . . . 0.0 109.295 179.988 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 48' ' ' TRP . . . . . 0.936 ' N ' HD13 ' A' ' 47' ' ' ILE . 0.0 OUTLIER -83.16 -35.14 25.77 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.483 1.114 . . . . 0.0 108.05 179.972 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 49' ' ' PHE . . . . . . . . . . . . . 3.9 m-85 -65.37 -29.38 70.1 Favored 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.467 1.104 . . . . 0.0 111.023 -179.977 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 50' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -74.6 -22.51 58.92 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.495 1.122 . . . . 0.0 110.361 179.912 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 51' ' ' ASN . . . . . . . . . . . . . 18.1 m-20 -82.05 -45.09 15.75 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.448 1.092 . . . . 0.0 109.284 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 3.1 ttm180 -60.74 -22.21 63.78 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.467 1.104 . . . . 0.0 110.246 -179.964 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -53.82 -20.94 6.47 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.433 1.083 . . . . 0.0 110.257 -179.929 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 1.3 ttm -84.65 -20.22 31.65 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.512 1.132 . . . . 0.0 111.01 179.951 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 13.8 tttt -51.94 -48.17 64.38 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.5 1.125 . . . . 0.0 109.315 179.995 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 56' ' ' TRP . . . . . . . . . . . . . 10.9 m95 -48.87 -49.16 40.83 Favored 'General case' 0 C--N 1.325 -0.458 0 N-CA-C 107.974 -1.121 . . . . 0.0 107.974 179.986 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 57' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.492 1.12 . . . . 0.0 109.324 -179.992 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.342 0 N-CA-C 110.343 -0.243 . . . . 0.0 110.343 . . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 44' ' ' GLN . . . . . 0.626 ' HA ' HD12 ' A' ' 47' ' ' ILE . 0.0 OUTLIER 174.59 -34.05 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.484 1.115 . . . . 0.0 110.287 -179.994 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 45' ' ' ILE . . . . . 0.594 ' O ' ' CD1' ' A' ' 49' ' ' PHE . 1.3 tp -96.92 -4.69 9.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.459 1.1 . . . . 0.0 109.324 180.0 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 5.3 tttp -113.91 -11.92 12.74 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.539 1.149 . . . . 0.0 109.304 -179.988 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 47' ' ' ILE . . . . . 0.931 HD13 ' N ' ' A' ' 48' ' ' TRP . 0.0 OUTLIER -88.69 -19.61 7.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.527 1.142 . . . . 0.0 109.381 179.896 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 48' ' ' TRP . . . . . 0.931 ' N ' HD13 ' A' ' 47' ' ' ILE . 0.0 OUTLIER -90.48 -33.81 15.82 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.581 1.176 . . . . 0.0 107.974 179.987 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 49' ' ' PHE . . . . . 0.594 ' CD1' ' O ' ' A' ' 45' ' ' ILE . 3.7 m-85 -65.83 -28.14 68.77 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.453 1.096 . . . . 0.0 111.054 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 50' ' ' GLN . . . . . . . . . . . . . 2.4 tt0 -77.02 -35.43 56.97 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.494 1.122 . . . . 0.0 110.243 -179.99 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 51' ' ' ASN . . . . . . . . . . . . . 2.7 m120 -63.49 -38.86 92.76 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.471 1.107 . . . . 0.0 109.271 -179.917 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 1.5 ttt180 -76.56 -22.43 54.32 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.457 1.098 . . . . 0.0 110.248 -179.989 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -69.95 -21.11 63.29 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.518 1.136 . . . . 0.0 110.322 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER -73.57 -21.19 60.42 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.588 1.18 . . . . 0.0 110.963 -179.995 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 1.5 mttt -119.54 56.12 0.94 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.42 1.075 . . . . 0.0 109.267 -179.961 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 56' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -162.43 -47.13 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 N-CA-C 108.02 -1.104 . . . . 0.0 108.02 179.938 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 57' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.455 0 O-C-N 124.461 1.101 . . . . 0.0 109.294 -179.98 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 110.302 -0.259 . . . . 0.0 110.302 . . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 44' ' ' GLN . . . . . 0.68 ' HA ' HD12 ' A' ' 47' ' ' ILE . 1.6 mt-30 -148.22 19.28 1.09 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.404 1.065 . . . . 0.0 110.281 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 45' ' ' ILE . . . . . 0.502 HD12 ' HA ' ' A' ' 45' ' ' ILE . 1.3 tp -100.74 -15.48 7.55 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.524 1.14 . . . . 0.0 109.332 179.952 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -102.41 1.57 35.53 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.535 1.147 . . . . 0.0 109.355 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 47' ' ' ILE . . . . . 0.744 HD13 ' N ' ' A' ' 48' ' ' TRP . 0.0 OUTLIER -110.79 -20.92 5.94 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.454 1.096 . . . . 0.0 109.294 -179.961 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 48' ' ' TRP . . . . . 0.744 ' N ' HD13 ' A' ' 47' ' ' ILE . 0.0 OUTLIER -91.13 -32.15 15.95 Favored 'General case' 0 C--N 1.325 -0.49 0 N-CA-C 107.985 -1.117 . . . . 0.0 107.985 -179.946 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 49' ' ' PHE . . . . . . . . . . . . . 3.9 m-30 -70.55 -21.21 62.73 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.419 1.074 . . . . 0.0 111.006 -179.992 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 50' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -98.5 1.81 46.99 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.443 1.09 . . . . 0.0 110.341 179.963 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 51' ' ' ASN . . . . . . . . . . . . . 3.9 m-20 -110.43 -38.13 5.31 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.52 1.137 . . . . 0.0 109.281 -179.969 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -73.2 -22.4 60.46 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.442 1.089 . . . . 0.0 110.333 179.978 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 6.9 mtp180 -88.75 52.51 2.44 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.536 1.148 . . . . 0.0 110.344 179.985 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 54' ' ' MET . . . . . 0.434 ' O ' ' N ' ' A' ' 57' ' ' LYS . 0.0 OUTLIER -144.09 -44.59 0.26 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.531 1.145 . . . . 0.0 111.034 -179.921 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -40.85 -54.51 2.67 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.564 1.165 . . . . 0.0 109.258 -179.993 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 56' ' ' TRP . . . . . 0.41 ' O ' ' CG ' ' A' ' 57' ' ' LYS . 1.4 t-105 -44.19 -49.33 9.17 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.488 1.117 . . . . 0.0 108.013 179.974 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 57' ' ' LYS . . . . . 0.434 ' N ' ' O ' ' A' ' 54' ' ' MET . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.529 0 O-C-N 124.582 1.176 . . . . 0.0 109.248 -179.963 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 8.3 ptp180 . . . . . 0 N--CA 1.452 -0.372 0 N-CA-C 110.321 -0.252 . . . . 0.0 110.321 . . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 44' ' ' GLN . . . . . 0.717 ' O ' HD12 ' A' ' 47' ' ' ILE . 2.0 tt0 -150.45 20.78 0.83 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.511 1.132 . . . . 0.0 110.283 179.972 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 45' ' ' ILE . . . . . 0.668 ' O ' HD13 ' A' ' 45' ' ' ILE . 0.0 OUTLIER -101.05 1.03 10.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.55 1.156 . . . . 0.0 109.293 -179.959 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 2.4 pttt -111.28 -1.27 16.12 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.428 1.08 . . . . 0.0 109.356 179.968 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 47' ' ' ILE . . . . . 0.881 HD13 ' N ' ' A' ' 48' ' ' TRP . 0.0 OUTLIER -87.93 -30.44 5.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.524 1.14 . . . . 0.0 109.406 179.889 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 48' ' ' TRP . . . . . 0.881 ' N ' HD13 ' A' ' 47' ' ' ILE . 0.0 OUTLIER -85.85 -38.31 18.24 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.567 1.167 . . . . 0.0 107.963 -179.987 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 49' ' ' PHE . . . . . . . . . . . . . 3.3 m-85 -63.69 -25.96 68.44 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.503 1.127 . . . . 0.0 110.976 179.984 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 50' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -78.65 -33.02 47.48 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.481 1.113 . . . . 0.0 110.269 -179.942 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 51' ' ' ASN . . . . . . . . . . . . . 2.8 m120 -65.09 -43.15 93.08 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.485 1.116 . . . . 0.0 109.304 -179.997 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -71.53 -22.58 61.75 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.485 1.116 . . . . 0.0 110.295 179.981 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -75.98 -22.19 56.13 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.519 1.137 . . . . 0.0 110.301 179.988 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -123.98 53.98 1.36 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.518 1.136 . . . . 0.0 110.922 -179.942 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 8.0 ttmt -157.05 -45.84 0.07 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.479 1.112 . . . . 0.0 109.307 179.988 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 56' ' ' TRP . . . . . . . . . . . . . 0.3 OUTLIER -44.2 -52.96 6.97 Favored 'General case' 0 C--N 1.325 -0.481 0 N-CA-C 107.911 -1.144 . . . . 0.0 107.911 -179.957 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 57' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.545 1.153 . . . . 0.0 109.308 -179.974 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 8.4 mtm180 . . . . . 0 N--CA 1.453 -0.319 0 N-CA-C 110.291 -0.263 . . . . 0.0 110.291 . . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 44' ' ' GLN . . . . . 0.709 ' HA ' HD11 ' A' ' 47' ' ' ILE . 29.7 tt0 -147.06 19.77 1.25 Allowed 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.59 1.182 . . . . 0.0 110.284 179.975 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 45' ' ' ILE . . . . . 0.432 ' O ' ' CG2' ' A' ' 45' ' ' ILE . 0.7 OUTLIER -117.94 -6.13 11.51 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.509 1.13 . . . . 0.0 109.333 179.973 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 46' ' ' LYS . . . . . 0.567 ' HE2' HG23 ' A' ' 47' ' ' ILE . 0.0 OUTLIER -112.8 -1.41 14.67 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.496 1.123 . . . . 0.0 109.363 179.99 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 47' ' ' ILE . . . . . 0.888 HD12 ' N ' ' A' ' 48' ' ' TRP . 1.6 pp -111.58 -25.53 3.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.46 1.1 . . . . 0.0 109.37 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 48' ' ' TRP . . . . . 0.888 ' N ' HD12 ' A' ' 47' ' ' ILE . 0.0 OUTLIER -88.16 -30.38 19.84 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.533 1.146 . . . . 0.0 108.037 179.937 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 49' ' ' PHE . . . . . 0.628 ' CD1' ' N ' ' A' ' 50' ' ' GLN . 0.0 OUTLIER -67.76 -38.95 84.12 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.436 1.085 . . . . 0.0 110.961 -179.995 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 50' ' ' GLN . . . . . 0.628 ' N ' ' CD1' ' A' ' 49' ' ' PHE . 0.0 OUTLIER -73.89 -8.52 56.39 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.5 1.125 . . . . 0.0 110.312 -179.994 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 51' ' ' ASN . . . . . . . . . . . . . 66.2 m-20 -90.42 -41.69 11.32 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.599 1.187 . . . . 0.0 109.297 179.999 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -76.84 -21.41 55.08 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.55 1.156 . . . . 0.0 110.291 179.975 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 34.1 mtt85 -110.3 34.27 4.01 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.457 1.098 . . . . 0.0 110.295 179.973 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -113.89 -21.47 10.62 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.479 1.112 . . . . 0.0 111.064 179.942 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -113.65 46.35 1.3 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.468 1.105 . . . . 0.0 109.317 179.97 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 56' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -133.0 -49.01 0.86 Allowed 'General case' 0 C--N 1.326 -0.433 0 N-CA-C 107.977 -1.119 . . . . 0.0 107.977 179.988 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 57' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.507 0 O-C-N 124.524 1.14 . . . . 0.0 109.291 179.978 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 12.0 mtt180 . . . . . 0 N--CA 1.452 -0.364 0 N-CA-C 110.291 -0.263 . . . . 0.0 110.291 . . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 44' ' ' GLN . . . . . 0.623 ' HA ' HD11 ' A' ' 47' ' ' ILE . 3.6 mt-30 -156.4 28.4 0.34 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.533 1.146 . . . . 0.0 110.292 -179.973 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 45' ' ' ILE . . . . . 0.426 ' O ' ' CG2' ' A' ' 45' ' ' ILE . 0.8 OUTLIER -117.5 -6.77 11.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.548 1.155 . . . . 0.0 109.281 179.966 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -112.78 -1.52 14.66 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.487 1.117 . . . . 0.0 109.255 -179.969 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 47' ' ' ILE . . . . . 0.884 HD12 ' N ' ' A' ' 48' ' ' TRP . 1.7 pp -111.74 -25.72 3.39 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.546 1.153 . . . . 0.0 109.244 -179.971 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 48' ' ' TRP . . . . . 0.884 ' N ' HD12 ' A' ' 47' ' ' ILE . 0.0 OUTLIER -87.79 -30.57 20.15 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.519 1.137 . . . . 0.0 107.977 -179.981 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 49' ' ' PHE . . . . . 0.632 ' CD1' ' N ' ' A' ' 50' ' ' GLN . 0.1 OUTLIER -67.05 -38.52 86.0 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.491 1.119 . . . . 0.0 111.037 -179.993 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 50' ' ' GLN . . . . . 0.632 ' N ' ' CD1' ' A' ' 49' ' ' PHE . 4.3 pt20 -76.14 -24.13 54.87 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.501 1.126 . . . . 0.0 110.339 179.922 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 51' ' ' ASN . . . . . . . . . . . . . 47.7 m-20 -80.18 -30.2 38.78 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.475 1.109 . . . . 0.0 109.344 179.974 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 52' ' ' ARG . . . . . 0.457 ' O ' ' CD1' ' A' ' 56' ' ' TRP . 0.0 OUTLIER -93.6 -11.79 30.95 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.51 1.132 . . . . 0.0 110.285 -179.987 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 53' ' ' ARG . . . . . 0.43 ' O ' ' CB ' ' A' ' 54' ' ' MET . 1.7 ttm180 -105.84 63.92 0.68 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.492 1.12 . . . . 0.0 110.314 179.98 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 54' ' ' MET . . . . . 0.43 ' CB ' ' O ' ' A' ' 53' ' ' ARG . 0.0 OUTLIER 165.47 -28.82 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.56 1.163 . . . . 0.0 111.023 -179.97 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -66.32 -25.25 66.74 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.492 1.12 . . . . 0.0 109.285 -179.982 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 56' ' ' TRP . . . . . 0.457 ' CD1' ' O ' ' A' ' 52' ' ' ARG . 7.2 p-90 -126.22 61.65 1.28 Allowed 'General case' 0 C--N 1.324 -0.5 0 N-CA-C 108.023 -1.103 . . . . 0.0 108.023 -179.989 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 57' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.525 1.141 . . . . 0.0 109.293 179.981 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 20.4 mtt-85 . . . . . 0 N--CA 1.452 -0.33 0 N-CA-C 110.309 -0.256 . . . . 0.0 110.309 . . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 44' ' ' GLN . . . . . 0.587 ' HA ' HD11 ' A' ' 47' ' ' ILE . 13.4 pt20 -91.41 17.37 8.6 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.466 1.104 . . . . 0.0 110.287 179.985 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 45' ' ' ILE . . . . . 0.515 HD12 ' HA ' ' A' ' 45' ' ' ILE . 1.0 OUTLIER -114.46 3.0 8.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.508 1.13 . . . . 0.0 109.324 -180.0 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 13.9 pttp -122.6 -0.49 9.17 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.49 1.119 . . . . 0.0 109.296 -179.945 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 47' ' ' ILE . . . . . 0.883 HD12 ' N ' ' A' ' 48' ' ' TRP . 1.6 pp -111.94 -25.46 3.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.462 1.101 . . . . 0.0 109.275 -179.989 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 48' ' ' TRP . . . . . 0.883 ' N ' HD12 ' A' ' 47' ' ' ILE . 0.0 OUTLIER -86.9 -32.31 20.25 Favored 'General case' 0 C--N 1.325 -0.474 0 N-CA-C 107.973 -1.121 . . . . 0.0 107.973 -179.977 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 49' ' ' PHE . . . . . 0.636 ' CD1' ' N ' ' A' ' 50' ' ' GLN . 0.1 OUTLIER -64.46 -38.98 92.93 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.504 1.128 . . . . 0.0 111.054 179.978 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 50' ' ' GLN . . . . . 0.636 ' N ' ' CD1' ' A' ' 49' ' ' PHE . 0.2 OUTLIER -65.88 -36.14 82.6 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.541 1.15 . . . . 0.0 110.345 179.953 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 51' ' ' ASN . . . . . . . . . . . . . 16.9 m-80 -59.51 -49.7 76.76 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.408 1.067 . . . . 0.0 109.316 -179.994 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -70.59 -21.48 62.67 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.427 1.079 . . . . 0.0 110.264 179.979 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -80.62 52.51 1.69 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.483 1.115 . . . . 0.0 110.303 -179.992 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER 49.02 32.31 3.85 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.498 1.124 . . . . 0.0 110.983 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 57.4 30.96 19.44 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.496 1.122 . . . . 0.0 109.265 -179.995 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 56' ' ' TRP . . . . . . . . . . . . . 5.1 t90 60.68 32.83 20.34 Favored 'General case' 0 C--N 1.325 -0.486 0 N-CA-C 107.958 -1.127 . . . . 0.0 107.958 179.965 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 57' ' ' LYS . . . . . . . . . . . . . 4.1 mmtt . . . . . 0 C--N 1.324 -0.523 0 O-C-N 124.482 1.114 . . . . 0.0 109.296 -179.975 . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 43' ' ' ARG . . . . . 0.425 ' C ' ' N ' ' A' ' 45' ' ' ILE . 3.8 mmt180 . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 110.344 -0.243 . . . . 0.0 110.344 . . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 44' ' ' GLN . . . . . 0.568 ' CA ' HD11 ' A' ' 47' ' ' ILE . 6.8 pt20 39.9 29.3 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.538 1.149 . . . . 0.0 110.305 -179.949 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 45' ' ' ILE . . . . . 0.479 ' O ' HG23 ' A' ' 45' ' ' ILE . 1.1 tp -114.26 2.08 8.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.543 1.152 . . . . 0.0 109.337 179.967 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -122.38 -0.48 9.29 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.461 1.101 . . . . 0.0 109.255 -179.971 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 47' ' ' ILE . . . . . 0.883 HD12 ' N ' ' A' ' 48' ' ' TRP . 1.6 pp -111.86 -25.54 3.46 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.54 0 O-C-N 124.502 1.127 . . . . 0.0 109.311 179.967 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 48' ' ' TRP . . . . . 0.883 ' N ' HD12 ' A' ' 47' ' ' ILE . 0.0 OUTLIER -87.08 -31.92 20.22 Favored 'General case' 0 C--N 1.326 -0.437 0 N-CA-C 108.002 -1.111 . . . . 0.0 108.002 179.999 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 49' ' ' PHE . . . . . 0.633 ' CD1' ' N ' ' A' ' 50' ' ' GLN . 0.1 OUTLIER -65.21 -39.01 92.22 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.528 1.143 . . . . 0.0 111.006 -179.962 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 50' ' ' GLN . . . . . 0.633 ' N ' ' CD1' ' A' ' 49' ' ' PHE . 0.1 OUTLIER -67.41 -33.36 75.02 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.505 1.128 . . . . 0.0 110.241 179.968 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 51' ' ' ASN . . . . . 0.437 ' ND2' ' O ' ' A' ' 47' ' ' ILE . 12.1 m-80 -61.08 -48.22 82.73 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.445 1.091 . . . . 0.0 109.294 -179.988 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -72.94 -22.27 60.74 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.529 1.143 . . . . 0.0 110.262 -179.966 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -79.09 -15.91 57.51 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.49 1.119 . . . . 0.0 110.217 -179.942 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 26.9 mtt -120.94 35.86 4.76 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.467 1.104 . . . . 0.0 111.017 -179.96 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 2.2 tttt -121.31 -46.17 2.3 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.494 1.121 . . . . 0.0 109.286 -179.977 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 56' ' ' TRP . . . . . . . . . . . . . 1.3 m0 -46.1 -53.37 10.43 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.518 1.136 . . . . 0.0 108.01 -179.992 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 57' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.562 1.164 . . . . 0.0 109.332 179.982 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.325 0 N-CA-C 110.35 -0.241 . . . . 0.0 110.35 . . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 44' ' ' GLN . . . . . 1.053 ' HA ' HD12 ' A' ' 47' ' ' ILE . 8.1 pt20 -126.28 1.72 7.07 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.441 1.088 . . . . 0.0 110.347 -179.997 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 45' ' ' ILE . . . . . 0.447 HD12 ' HA ' ' A' ' 45' ' ' ILE . 1.5 tp -96.2 -0.51 10.55 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.532 1.145 . . . . 0.0 109.276 -179.985 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -124.1 2.29 8.6 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.522 1.139 . . . . 0.0 109.337 179.984 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 47' ' ' ILE . . . . . 1.053 HD12 ' HA ' ' A' ' 44' ' ' GLN . 0.0 OUTLIER -112.08 -32.51 2.17 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.563 1.165 . . . . 0.0 109.315 179.984 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 48' ' ' TRP . . . . . 0.96 ' N ' HD13 ' A' ' 47' ' ' ILE . 0.0 OUTLIER -83.39 -27.71 29.44 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.559 1.162 . . . . 0.0 108.044 179.893 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 49' ' ' PHE . . . . . 0.555 ' CE1' ' HB3' ' A' ' 50' ' ' GLN . 0.0 OUTLIER -70.44 -39.27 74.47 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.492 1.12 . . . . 0.0 111.025 179.959 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 50' ' ' GLN . . . . . 0.555 ' HB3' ' CE1' ' A' ' 49' ' ' PHE . 0.0 OUTLIER -80.45 -14.51 58.23 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.476 1.11 . . . . 0.0 110.312 179.985 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 51' ' ' ASN . . . . . 0.443 ' ND2' ' O ' ' A' ' 47' ' ' ILE . 14.1 m-20 -86.16 -30.53 22.4 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.546 1.154 . . . . 0.0 109.289 179.972 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -93.25 -17.89 23.12 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.488 1.117 . . . . 0.0 110.273 -179.968 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -56.6 -21.62 28.1 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.541 1.151 . . . . 0.0 110.287 179.996 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -90.76 -15.48 30.1 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.511 1.132 . . . . 0.0 110.982 -179.975 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -69.08 -44.61 72.2 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.401 1.063 . . . . 0.0 109.282 -179.984 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 56' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -49.39 -43.13 44.01 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.546 1.154 . . . . 0.0 108.002 179.969 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 57' ' ' LYS . . . . . . . . . . . . . 10.4 mtmt . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.499 1.124 . . . . 0.0 109.273 179.988 . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 12.1 mtm-85 . . . . . 0 N--CA 1.452 -0.326 0 N-CA-C 110.307 -0.256 . . . . 0.0 110.307 . . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 44' ' ' GLN . . . . . 0.418 ' C ' ' N ' ' A' ' 46' ' ' LYS . 1.4 tt0 -147.62 -149.65 0.3 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.456 1.097 . . . . 0.0 110.326 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 45' ' ' ILE . . . . . 0.402 ' C ' ' O ' ' A' ' 44' ' ' GLN . 6.4 tp 39.95 31.38 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.496 1.122 . . . . 0.0 109.262 -179.975 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 46' ' ' LYS . . . . . 0.418 ' N ' ' C ' ' A' ' 44' ' ' GLN . 0.0 OUTLIER -164.04 -39.1 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.512 1.133 . . . . 0.0 109.271 179.968 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 47' ' ' ILE . . . . . 0.963 HD12 ' N ' ' A' ' 48' ' ' TRP . 2.3 pp -62.99 -32.57 56.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.518 1.136 . . . . 0.0 109.339 179.997 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 48' ' ' TRP . . . . . 0.963 ' N ' HD12 ' A' ' 47' ' ' ILE . 0.0 OUTLIER -81.26 -42.15 21.11 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.548 1.155 . . . . 0.0 108.077 179.921 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 49' ' ' PHE . . . . . . . . . . . . . 62.2 m-85 -59.42 -31.57 69.39 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.488 1.118 . . . . 0.0 111.04 179.945 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 50' ' ' GLN . . . . . 0.434 ' O ' ' CE ' ' A' ' 54' ' ' MET . 0.0 OUTLIER -91.78 7.76 40.3 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.505 1.128 . . . . 0.0 110.284 179.981 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 51' ' ' ASN . . . . . . . . . . . . . 74.2 m-20 -110.0 -36.37 5.89 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.467 1.105 . . . . 0.0 109.354 179.977 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 9.1 tpt180 -76.89 -22.27 53.67 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.496 1.122 . . . . 0.0 110.344 179.964 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -80.37 -19.64 45.91 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.452 1.095 . . . . 0.0 110.276 -179.981 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 54' ' ' MET . . . . . 0.434 ' CE ' ' O ' ' A' ' 50' ' ' GLN . 0.0 OUTLIER -51.19 -22.15 2.45 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.513 1.133 . . . . 0.0 111.011 -179.987 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -52.29 -50.77 61.52 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.433 1.083 . . . . 0.0 109.274 179.98 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 56' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -44.36 -53.94 6.3 Favored 'General case' 0 C--N 1.325 -0.466 0 N-CA-C 107.961 -1.125 . . . . 0.0 107.961 -179.959 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 57' ' ' LYS . . . . . . . . . . . . . 9.3 mttm . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.569 1.168 . . . . 0.0 109.301 -179.998 . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 43' ' ' ARG . . . . . 0.498 ' O ' ' CB ' ' A' ' 44' ' ' GLN . 5.0 mpt_? . . . . . 0 N--CA 1.452 -0.335 0 N-CA-C 110.256 -0.275 . . . . 0.0 110.256 . . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 44' ' ' GLN . . . . . 1.0 ' HA ' HD12 ' A' ' 47' ' ' ILE . 16.0 tt0 86.42 -13.66 0.54 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.463 1.102 . . . . 0.0 110.366 -179.98 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 1.4 tp -95.4 -2.26 10.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.517 1.136 . . . . 0.0 109.338 179.966 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 1.8 tptm -113.72 -18.63 11.82 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.473 1.108 . . . . 0.0 109.346 179.966 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 47' ' ' ILE . . . . . 1.017 HD13 ' N ' ' A' ' 48' ' ' TRP . 0.0 OUTLIER -91.71 -29.48 4.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.497 1.123 . . . . 0.0 109.246 179.989 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 48' ' ' TRP . . . . . 1.017 ' N ' HD13 ' A' ' 47' ' ' ILE . 0.0 OUTLIER -90.54 -16.48 28.74 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.447 1.092 . . . . 0.0 108.054 179.956 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 49' ' ' PHE . . . . . . . . . . . . . 0.0 OUTLIER -80.97 -35.23 32.39 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.449 1.093 . . . . 0.0 111.028 179.993 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 50' ' ' GLN . . . . . . . . . . . . . 1.1 pp0? -81.68 -17.73 46.95 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.562 1.164 . . . . 0.0 110.258 179.991 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 51' ' ' ASN . . . . . 0.436 ' ND2' ' O ' ' A' ' 47' ' ' ILE . 75.4 m-20 -81.42 -34.09 31.76 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.55 1.157 . . . . 0.0 109.337 179.985 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 3.9 tmm_? -88.36 -22.06 24.0 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.526 1.141 . . . . 0.0 110.255 -179.994 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 5.2 ttt-85 -72.54 -22.54 61.0 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.585 1.178 . . . . 0.0 110.256 -179.923 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 54' ' ' MET . . . . . 0.413 ' O ' ' N ' ' A' ' 57' ' ' LYS . 1.9 tpp -61.15 -21.85 64.14 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.514 1.134 . . . . 0.0 111.013 179.987 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -42.02 -49.8 4.66 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.461 1.101 . . . . 0.0 109.302 179.997 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 56' ' ' TRP . . . . . . . . . . . . . 7.8 m95 -45.07 -50.23 11.11 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.507 1.13 . . . . 0.0 108.015 179.972 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 57' ' ' LYS . . . . . 0.413 ' N ' ' O ' ' A' ' 54' ' ' MET . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.459 1.1 . . . . 0.0 109.392 179.962 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 110.317 -0.253 . . . . 0.0 110.317 . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 44' ' ' GLN . . . . . 0.671 ' CA ' HD11 ' A' ' 47' ' ' ILE . 12.4 mt-30 -131.83 24.18 4.65 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.521 1.138 . . . . 0.0 110.295 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 45' ' ' ILE . . . . . 0.592 HG23 ' CE1' ' A' ' 49' ' ' PHE . 4.8 mt -110.99 -18.7 7.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.52 1.138 . . . . 0.0 109.278 -179.971 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 19.2 tttt -94.92 -13.18 25.63 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.535 1.147 . . . . 0.0 109.314 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 47' ' ' ILE . . . . . 0.828 HD12 ' N ' ' A' ' 48' ' ' TRP . 1.2 pp -104.0 -13.86 8.74 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.475 1.109 . . . . 0.0 109.284 -179.964 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 48' ' ' TRP . . . . . 0.828 ' N ' HD12 ' A' ' 47' ' ' ILE . 0.0 OUTLIER -93.7 -31.62 14.36 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.546 1.154 . . . . 0.0 108.018 179.96 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 49' ' ' PHE . . . . . 0.592 ' CE1' HG23 ' A' ' 45' ' ' ILE . 3.8 m-30 -66.94 -33.56 75.85 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.53 1.144 . . . . 0.0 110.961 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 50' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -85.71 -12.04 52.18 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.505 1.128 . . . . 0.0 110.296 -179.983 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 51' ' ' ASN . . . . . . . . . . . . . 3.0 m-80 -89.55 -40.69 12.47 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.503 1.127 . . . . 0.0 109.289 -180.0 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -69.98 -22.31 63.15 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.492 1.12 . . . . 0.0 110.289 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.13 -18.38 57.76 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.502 1.126 . . . . 0.0 110.331 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 0.8 OUTLIER -81.91 -18.42 43.73 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.501 1.125 . . . . 0.0 110.981 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -62.8 -44.23 96.71 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.468 1.105 . . . . 0.0 109.291 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 56' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -46.11 -53.69 9.9 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.499 1.124 . . . . 0.0 107.978 -179.98 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 57' ' ' LYS . . . . . . . . . . . . . 1.8 ttpt -40.69 107.81 0.08 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.488 1.117 . . . . 0.0 109.295 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 1.4 mtmp? . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.462 1.101 . . . . 0.0 109.302 -179.982 . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 43' ' ' ARG . . . . . 0.413 ' NH1' ' HB2' ' A' ' 43' ' ' ARG . 2.4 mtm105 . . . . . 0 N--CA 1.452 -0.34 0 N-CA-C 110.336 -0.246 . . . . 0.0 110.336 . . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 44' ' ' GLN . . . . . 0.59 ' CA ' HD11 ' A' ' 47' ' ' ILE . 9.2 mt-30 -149.94 24.42 0.85 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.423 1.077 . . . . 0.0 110.312 -179.977 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 1.4 mp -112.11 -15.2 10.33 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.475 1.109 . . . . 0.0 109.299 179.969 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -98.21 -9.94 24.85 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.563 1.164 . . . . 0.0 109.294 179.928 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 47' ' ' ILE . . . . . 0.803 HD12 ' N ' ' A' ' 48' ' ' TRP . 1.2 pp -103.66 -14.99 8.29 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.448 1.092 . . . . 0.0 109.276 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 48' ' ' TRP . . . . . 0.803 ' N ' HD12 ' A' ' 47' ' ' ILE . 0.0 OUTLIER -90.04 -38.62 13.47 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.141 . . . . 0.0 108.007 -179.968 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 49' ' ' PHE . . . . . . . . . . . . . 8.0 m-30 -60.69 -34.12 73.88 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.556 1.16 . . . . 0.0 110.982 179.973 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 50' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -71.78 -33.23 68.43 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.551 1.157 . . . . 0.0 110.333 -179.973 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 51' ' ' ASN . . . . . 0.528 ' ND2' ' O ' ' A' ' 47' ' ' ILE . 6.9 m-80 -68.98 -50.7 46.69 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.519 1.137 . . . . 0.0 109.252 179.976 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -70.97 -7.35 45.51 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.515 1.135 . . . . 0.0 110.343 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 2.3 ttt180 -79.98 -20.45 45.48 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.421 1.075 . . . . 0.0 110.236 -179.948 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 1.2 mtt -117.73 29.73 7.67 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.433 1.083 . . . . 0.0 111.056 179.995 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -125.34 -44.59 1.86 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.488 1.118 . . . . 0.0 109.335 179.967 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 56' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -51.08 -49.76 60.04 Favored 'General case' 0 C--N 1.324 -0.516 0 N-CA-C 107.95 -1.13 . . . . 0.0 107.95 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 57' ' ' LYS . . . . . . . . . . . . . 1.5 tptt -91.09 -55.01 3.7 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.465 1.103 . . . . 0.0 109.282 -179.933 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 17.4 pttt . . . . . 0 C--N 1.326 -0.438 0 O-C-N 124.463 1.102 . . . . 0.0 109.276 179.986 . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 6.6 mtp180 . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 110.285 -0.265 . . . . 0.0 110.285 . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 44' ' ' GLN . . . . . 0.607 ' HA ' HD11 ' A' ' 47' ' ' ILE . 2.7 tt0 -127.24 11.25 6.94 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.461 1.101 . . . . 0.0 110.329 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 45' ' ' ILE . . . . . 0.57 HG23 ' CZ ' ' A' ' 49' ' ' PHE . 1.4 mp -107.77 -16.82 8.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.504 1.128 . . . . 0.0 109.309 179.989 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 5.8 mmtp -94.38 -16.98 22.98 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.447 1.092 . . . . 0.0 109.347 179.948 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 47' ' ' ILE . . . . . 0.761 HD12 ' N ' ' A' ' 48' ' ' TRP . 1.0 OUTLIER -99.24 -9.7 8.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.569 1.168 . . . . 0.0 109.273 179.989 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 48' ' ' TRP . . . . . 0.761 ' N ' HD12 ' A' ' 47' ' ' ILE . 0.0 OUTLIER -94.77 -36.31 11.75 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.523 1.139 . . . . 0.0 108.029 -179.978 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 49' ' ' PHE . . . . . 0.57 ' CZ ' HG23 ' A' ' 45' ' ' ILE . 7.8 m-30 -64.15 -33.07 74.94 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.51 1.131 . . . . 0.0 111.022 179.944 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 50' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -84.33 -3.61 58.37 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.522 1.139 . . . . 0.0 110.323 179.971 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 51' ' ' ASN . . . . . . . . . . . . . 2.5 m120 -93.32 -44.01 8.51 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.503 1.127 . . . . 0.0 109.269 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -75.3 -16.55 60.42 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.507 1.129 . . . . 0.0 110.315 -179.973 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 2.6 ttp180 -92.72 20.48 6.42 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.486 1.116 . . . . 0.0 110.348 179.966 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -113.56 -22.47 10.28 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.477 1.111 . . . . 0.0 111.04 179.979 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -58.77 -53.69 55.5 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.489 1.118 . . . . 0.0 109.313 -179.993 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 56' ' ' TRP . . . . . . . . . . . . . 50.9 m95 -104.31 71.74 1.03 Allowed 'General case' 0 C--N 1.325 -0.464 0 N-CA-C 107.951 -1.129 . . . . 0.0 107.951 180.0 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 57' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -52.05 -27.84 15.18 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.524 1.14 . . . . 0.0 109.338 179.9 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 13.7 mtmm . . . . . 0 C--N 1.324 -0.52 0 O-C-N 124.532 1.145 . . . . 0.0 109.294 179.992 . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.452 -0.344 0 N-CA-C 110.33 -0.248 . . . . 0.0 110.33 . . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 44' ' ' GLN . . . . . 0.654 ' HA ' HD11 ' A' ' 47' ' ' ILE . 30.3 mt-30 -97.18 21.12 10.33 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.553 1.158 . . . . 0.0 110.335 179.964 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 45' ' ' ILE . . . . . 0.505 HD13 ' C ' ' A' ' 45' ' ' ILE . 0.0 OUTLIER -112.21 -15.06 10.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.467 1.105 . . . . 0.0 109.288 179.97 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -98.63 -11.79 21.74 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.548 1.155 . . . . 0.0 109.314 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 47' ' ' ILE . . . . . 0.812 HD12 ' N ' ' A' ' 48' ' ' TRP . 1.2 pp -104.13 -14.74 8.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.492 1.12 . . . . 0.0 109.285 179.993 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 48' ' ' TRP . . . . . 0.812 ' N ' HD12 ' A' ' 47' ' ' ILE . 0.0 OUTLIER -92.96 -32.07 14.68 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.572 1.17 . . . . 0.0 107.952 -179.95 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 49' ' ' PHE . . . . . 0.48 ' CE1' HG12 ' A' ' 45' ' ' ILE . 6.2 m-30 -66.04 -33.75 76.51 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.538 1.149 . . . . 0.0 110.919 -179.953 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 50' ' ' GLN . . . . . . . . . . . . . 5.4 tt0 -81.5 -31.64 32.78 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.551 1.157 . . . . 0.0 110.27 -179.947 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 51' ' ' ASN . . . . . 0.412 ' ND2' ' O ' ' A' ' 47' ' ' ILE . 44.9 m-20 -73.19 -33.53 65.47 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.484 1.115 . . . . 0.0 109.285 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -76.96 -21.34 54.93 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.474 1.109 . . . . 0.0 110.275 -179.952 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 53' ' ' ARG . . . . . 0.501 ' O ' ' CB ' ' A' ' 54' ' ' MET . 11.1 mtp180 -115.0 68.36 0.7 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.535 1.147 . . . . 0.0 110.272 -179.959 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 54' ' ' MET . . . . . 0.501 ' CB ' ' O ' ' A' ' 53' ' ' ARG . 0.0 OUTLIER 161.05 -26.36 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.505 1.128 . . . . 0.0 110.972 179.971 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 55' ' ' LYS . . . . . 0.4 ' HE2' ' CZ2' ' A' ' 56' ' ' TRP . 1.3 ttpm? -71.24 -34.94 71.23 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.506 1.129 . . . . 0.0 109.289 -179.973 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 56' ' ' TRP . . . . . 0.4 ' CZ2' ' HE2' ' A' ' 55' ' ' LYS . 33.9 m95 -114.59 66.43 0.68 Allowed 'General case' 0 C--N 1.325 -0.459 0 N-CA-C 108.021 -1.103 . . . . 0.0 108.021 179.996 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 57' ' ' LYS . . . . . . . . . . . . . 19.7 tttt -158.73 95.2 1.29 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.572 1.17 . . . . 0.0 109.232 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 8.7 mmtt . . . . . 0 C--N 1.326 -0.438 0 O-C-N 124.552 1.158 . . . . 0.0 109.376 179.954 . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 43' ' ' ARG . . . . . 0.41 ' C ' ' CG ' ' A' ' 44' ' ' GLN . 2.2 ttt180 . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 110.329 -0.249 . . . . 0.0 110.329 . . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 44' ' ' GLN . . . . . 0.696 ' O ' HD11 ' A' ' 47' ' ' ILE . 3.3 pt20 39.26 37.27 0.24 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.467 1.104 . . . . 0.0 110.305 -179.979 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 45' ' ' ILE . . . . . 0.462 HD13 ' C ' ' A' ' 45' ' ' ILE . 0.0 OUTLIER -116.27 -7.88 12.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.509 1.131 . . . . 0.0 109.331 -179.981 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -112.26 10.08 20.02 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.523 1.14 . . . . 0.0 109.303 -180.0 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 47' ' ' ILE . . . . . 0.759 HD12 ' N ' ' A' ' 48' ' ' TRP . 1.3 pp -110.44 -25.5 3.53 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.507 1.129 . . . . 0.0 109.268 179.96 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 48' ' ' TRP . . . . . 0.759 ' N ' HD12 ' A' ' 47' ' ' ILE . 0.0 OUTLIER -85.83 -32.1 21.92 Favored 'General case' 0 C--N 1.325 -0.49 0 N-CA-C 108.01 -1.107 . . . . 0.0 108.01 179.97 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 49' ' ' PHE . . . . . . . . . . . . . 4.8 m-30 -64.61 -30.36 71.39 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.455 1.097 . . . . 0.0 111.032 -179.982 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 50' ' ' GLN . . . . . . . . . . . . . 1.2 tt0 -68.68 -35.6 77.43 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.498 1.123 . . . . 0.0 110.272 179.968 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 51' ' ' ASN . . . . . . . . . . . . . 18.1 m-20 -76.59 -34.55 58.41 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.551 1.157 . . . . 0.0 109.249 -179.974 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -95.72 12.67 29.07 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.436 1.085 . . . . 0.0 110.326 179.981 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 53' ' ' ARG . . . . . 0.432 ' O ' ' N ' ' A' ' 56' ' ' TRP . 0.0 OUTLIER -80.24 52.96 1.67 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.553 1.158 . . . . 0.0 110.274 179.98 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 54' ' ' MET . . . . . 0.431 ' O ' ' N ' ' A' ' 57' ' ' LYS . 6.6 ttt 38.71 58.23 1.73 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.43 1.081 . . . . 0.0 111.01 -179.958 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 47.95 43.16 17.47 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.445 1.09 . . . . 0.0 109.342 -179.957 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 56' ' ' TRP . . . . . 0.432 ' N ' ' O ' ' A' ' 53' ' ' ARG . 13.9 m95 65.13 35.59 7.81 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.496 1.123 . . . . 0.0 108.038 179.996 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 57' ' ' LYS . . . . . 0.431 ' N ' ' O ' ' A' ' 54' ' ' MET . 0.0 OUTLIER 42.97 68.84 0.45 Allowed 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.455 1.097 . . . . 0.0 109.3 -179.987 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 7.2 mttp . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.5 1.125 . . . . 0.0 109.298 179.996 . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.359 0 N-CA-C 110.348 -0.242 . . . . 0.0 110.348 . . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 44' ' ' GLN . . . . . 0.739 ' CA ' HD11 ' A' ' 47' ' ' ILE . 3.7 mt-30 -101.03 34.63 2.45 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.469 1.106 . . . . 0.0 110.305 179.958 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 45' ' ' ILE . . . . . 0.608 HG23 ' CZ ' ' A' ' 49' ' ' PHE . 5.7 mt -111.14 -23.6 4.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.442 1.089 . . . . 0.0 109.289 -179.982 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 24.8 pttt -90.24 -20.21 23.26 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.496 1.123 . . . . 0.0 109.321 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 47' ' ' ILE . . . . . 0.739 HD11 ' CA ' ' A' ' 44' ' ' GLN . 0.9 OUTLIER -94.85 -7.74 9.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.577 1.173 . . . . 0.0 109.262 -179.961 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 48' ' ' TRP . . . . . 0.722 ' N ' HD12 ' A' ' 47' ' ' ILE . 0.0 OUTLIER -90.48 -46.49 8.3 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.503 1.127 . . . . 0.0 108.01 -179.98 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 49' ' ' PHE . . . . . 0.608 ' CZ ' HG23 ' A' ' 45' ' ' ILE . 22.3 m-85 -55.63 -37.54 68.33 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.537 1.148 . . . . 0.0 110.958 -179.981 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 50' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -82.64 -11.64 58.23 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.489 1.118 . . . . 0.0 110.262 -179.937 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 51' ' ' ASN . . . . . . . . . . . . . 14.9 m-20 -85.5 -37.52 19.61 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.474 1.109 . . . . 0.0 109.378 179.919 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -78.21 -22.14 48.97 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.472 1.108 . . . . 0.0 110.343 179.978 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 33.5 mtt-85 -63.66 -21.4 66.36 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.484 1.115 . . . . 0.0 110.32 -179.98 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 5.7 ttm -71.73 -22.47 61.62 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.538 1.149 . . . . 0.0 110.921 -179.937 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -82.77 -32.93 27.52 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.548 1.155 . . . . 0.0 109.317 179.947 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 56' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -48.55 -57.05 6.75 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.501 1.126 . . . . 0.0 108.039 179.939 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 57' ' ' LYS . . . . . . . . . . . . . 1.5 ptmt -70.92 -32.05 68.86 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.567 1.167 . . . . 0.0 109.335 179.961 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 C--N 1.326 -0.434 0 O-C-N 124.425 1.078 . . . . 0.0 109.352 -179.987 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 1.7 mtt180 . . . . . 0 N--CA 1.452 -0.352 0 N-CA-C 110.352 -0.24 . . . . 0.0 110.352 . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 44' ' ' GLN . . . . . 0.66 ' CA ' HD11 ' A' ' 47' ' ' ILE . 0.1 OUTLIER 52.56 20.7 1.57 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.484 1.115 . . . . 0.0 110.22 179.9 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 45' ' ' ILE . . . . . 0.52 HG13 ' CZ ' ' A' ' 49' ' ' PHE . 1.1 tp -108.33 -13.84 10.16 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.542 1.151 . . . . 0.0 109.277 -179.95 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -99.5 -14.9 18.87 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.522 1.139 . . . . 0.0 109.28 -179.977 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 47' ' ' ILE . . . . . 0.805 HD12 ' N ' ' A' ' 48' ' ' TRP . 1.1 pp -101.43 -12.73 8.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.52 1.138 . . . . 0.0 109.28 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 48' ' ' TRP . . . . . 0.805 ' N ' HD12 ' A' ' 47' ' ' ILE . 0.0 OUTLIER -91.49 -39.26 12.04 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.514 1.134 . . . . 0.0 107.984 -179.993 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 49' ' ' PHE . . . . . 0.52 ' CZ ' HG13 ' A' ' 45' ' ' ILE . 12.4 m-30 -60.33 -34.48 73.88 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.513 1.133 . . . . 0.0 110.954 -179.917 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 50' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -73.38 -34.36 65.51 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.494 1.121 . . . . 0.0 110.358 179.979 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 51' ' ' ASN . . . . . 0.439 ' ND2' ' O ' ' A' ' 47' ' ' ILE . 1.9 m-80 -61.25 -38.32 86.27 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.442 1.089 . . . . 0.0 109.367 179.919 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -81.21 -22.17 39.02 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.558 1.161 . . . . 0.0 110.336 179.956 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -73.98 -16.5 61.07 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.367 1.042 . . . . 0.0 110.302 179.978 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -84.02 -19.95 33.61 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.5 1.125 . . . . 0.0 111.003 -179.943 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -63.18 -45.84 89.88 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.426 1.079 . . . . 0.0 109.271 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 56' ' ' TRP . . . . . . . . . . . . . 3.4 m0 -49.66 -50.41 43.49 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.553 1.158 . . . . 0.0 108.057 -179.95 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 57' ' ' LYS . . . . . . . . . . . . . 1.1 pptp? -124.81 103.8 8.27 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.518 1.136 . . . . 0.0 109.346 179.921 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.499 1.124 . . . . 0.0 109.298 -179.969 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 110.245 -0.28 . . . . 0.0 110.245 . . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 44' ' ' GLN . . . . . 0.964 ' HA ' HD12 ' A' ' 47' ' ' ILE . 1.7 tt0 64.43 11.97 6.95 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.481 1.113 . . . . 0.0 110.332 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 5.9 mt -107.32 -19.98 6.36 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.424 1.077 . . . . 0.0 109.337 179.974 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 4.4 mmtt -100.13 -20.72 15.85 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.519 1.137 . . . . 0.0 109.278 -179.966 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 47' ' ' ILE . . . . . 0.964 HD12 ' HA ' ' A' ' 44' ' ' GLN . 0.0 OUTLIER -85.39 -10.11 11.38 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.425 0 O-C-N 124.504 1.127 . . . . 0.0 109.259 -179.999 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 48' ' ' TRP . . . . . 0.828 ' N ' HD13 ' A' ' 47' ' ' ILE . 0.0 OUTLIER -93.36 -39.26 11.04 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.502 1.126 . . . . 0.0 107.962 -179.925 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 49' ' ' PHE . . . . . . . . . . . . . 13.3 m-30 -61.44 -29.35 69.9 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.503 1.127 . . . . 0.0 111.032 -179.99 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 50' ' ' GLN . . . . . 0.438 ' NE2' ' HA ' ' A' ' 47' ' ' ILE . 3.1 pt20 -79.23 -24.39 43.09 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.547 1.155 . . . . 0.0 110.245 179.999 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 51' ' ' ASN . . . . . . . . . . . . . 25.0 m-20 -83.31 -39.62 20.56 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.501 1.126 . . . . 0.0 109.321 179.959 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 52' ' ' ARG . . . . . 0.475 ' HG2' ' CD1' ' A' ' 56' ' ' TRP . 4.0 ttp180 -72.02 -11.57 60.83 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.573 1.171 . . . . 0.0 110.289 -179.958 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 53' ' ' ARG . . . . . 0.498 ' O ' ' CB ' ' A' ' 54' ' ' MET . 0.0 OUTLIER -92.11 57.63 3.13 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.492 1.12 . . . . 0.0 110.265 -179.963 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 54' ' ' MET . . . . . 0.498 ' CB ' ' O ' ' A' ' 53' ' ' ARG . 2.8 mtp 161.0 -26.27 0.0 OUTLIER 'General case' 0 C--N 1.327 -0.413 0 O-C-N 124.443 1.089 . . . . 0.0 110.968 179.957 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -79.35 -28.51 42.03 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.492 1.12 . . . . 0.0 109.305 -179.991 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 56' ' ' TRP . . . . . 0.475 ' CD1' ' HG2' ' A' ' 52' ' ' ARG . 1.0 OUTLIER -52.84 -56.93 12.15 Favored 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 107.981 -1.118 . . . . 0.0 107.981 -179.978 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 57' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -73.51 132.34 42.78 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.519 1.137 . . . . 0.0 109.339 179.971 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.536 1.147 . . . . 0.0 109.335 -179.977 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.452 -0.34 0 N-CA-C 110.311 -0.255 . . . . 0.0 110.311 . . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 44' ' ' GLN . . . . . 0.956 ' HA ' HD12 ' A' ' 47' ' ' ILE . 38.8 mt-30 -96.74 34.01 1.76 Allowed 'General case' 0 C--N 1.323 -0.545 0 O-C-N 124.541 1.15 . . . . 0.0 110.316 -179.99 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 45' ' ' ILE . . . . . 0.402 ' HA ' HD13 ' A' ' 45' ' ' ILE . 20.0 mm -108.37 -24.56 3.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.452 1.095 . . . . 0.0 109.281 -179.928 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -97.39 -23.02 16.28 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.53 1.144 . . . . 0.0 109.306 -179.97 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 47' ' ' ILE . . . . . 0.956 HD12 ' HA ' ' A' ' 44' ' ' GLN . 0.0 OUTLIER -85.07 -6.9 10.73 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.43 0 O-C-N 124.447 1.092 . . . . 0.0 109.307 179.981 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 48' ' ' TRP . . . . . 0.847 ' N ' HD13 ' A' ' 47' ' ' ILE . 0.0 OUTLIER -96.25 -37.91 10.34 Favored 'General case' 0 C--N 1.325 -0.469 0 N-CA-C 107.976 -1.12 . . . . 0.0 107.976 -179.986 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 49' ' ' PHE . . . . . . . . . . . . . 10.1 m-30 -63.21 -29.99 71.22 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.42 1.075 . . . . 0.0 111.056 179.972 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 50' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -81.29 -12.94 58.93 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.467 1.104 . . . . 0.0 110.334 179.984 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 51' ' ' ASN . . . . . . . . . . . . . 3.7 m120 -86.56 -45.7 10.82 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.537 1.148 . . . . 0.0 109.309 179.979 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 3.1 mtt85 -65.61 -21.81 66.61 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.465 1.103 . . . . 0.0 110.334 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -56.09 -19.5 13.38 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.577 1.173 . . . . 0.0 110.267 -179.957 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -90.09 -18.29 26.15 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.464 1.102 . . . . 0.0 110.954 -179.975 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -62.25 -40.75 97.23 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.436 1.085 . . . . 0.0 109.331 179.993 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 56' ' ' TRP . . . . . . . . . . . . . 0.6 OUTLIER -49.35 -53.25 23.25 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.47 1.106 . . . . 0.0 108.033 179.948 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 57' ' ' LYS . . . . . . . . . . . . . 7.3 ptmt -86.83 175.5 8.18 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.451 1.095 . . . . 0.0 109.271 -179.987 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.451 0 O-C-N 124.519 1.137 . . . . 0.0 109.364 179.934 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 69.7 mtt180 . . . . . 0 N--CA 1.453 -0.316 0 N-CA-C 110.326 -0.25 . . . . 0.0 110.326 . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 44' ' ' GLN . . . . . 0.414 ' HA ' HG23 ' A' ' 47' ' ' ILE . 15.0 pt20 -92.03 1.97 56.86 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.479 1.112 . . . . 0.0 110.319 179.956 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 45' ' ' ILE . . . . . 0.632 ' O ' HG23 ' A' ' 45' ' ' ILE . 1.3 tp -100.03 17.16 3.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.561 1.163 . . . . 0.0 109.324 179.951 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -138.42 13.7 2.78 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.491 1.119 . . . . 0.0 109.256 -179.993 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 47' ' ' ILE . . . . . 0.936 HD13 ' N ' ' A' ' 48' ' ' TRP . 0.0 OUTLIER -112.48 -32.63 2.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.473 1.108 . . . . 0.0 109.295 179.988 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 48' ' ' TRP . . . . . 0.936 ' N ' HD13 ' A' ' 47' ' ' ILE . 0.0 OUTLIER -83.16 -35.14 25.77 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.483 1.114 . . . . 0.0 108.05 179.972 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 49' ' ' PHE . . . . . . . . . . . . . 3.9 m-85 -65.37 -29.38 70.1 Favored 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.467 1.104 . . . . 0.0 111.023 -179.977 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 50' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -74.6 -22.51 58.92 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.495 1.122 . . . . 0.0 110.361 179.912 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 51' ' ' ASN . . . . . . . . . . . . . 18.1 m-20 -82.05 -45.09 15.75 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.448 1.092 . . . . 0.0 109.284 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 3.1 ttm180 -60.74 -22.21 63.78 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.467 1.104 . . . . 0.0 110.246 -179.964 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -53.82 -20.94 6.47 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.433 1.083 . . . . 0.0 110.257 -179.929 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 1.3 ttm -84.65 -20.22 31.65 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.512 1.132 . . . . 0.0 111.01 179.951 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 13.8 tttt -51.94 -48.17 64.38 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.5 1.125 . . . . 0.0 109.315 179.995 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 56' ' ' TRP . . . . . . . . . . . . . 10.9 m95 -48.87 -49.16 40.83 Favored 'General case' 0 C--N 1.325 -0.458 0 N-CA-C 107.974 -1.121 . . . . 0.0 107.974 179.986 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 57' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -46.37 109.95 0.23 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.492 1.12 . . . . 0.0 109.324 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 3.0 mtpt . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.494 1.121 . . . . 0.0 109.333 179.964 . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.342 0 N-CA-C 110.343 -0.243 . . . . 0.0 110.343 . . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 44' ' ' GLN . . . . . 0.626 ' HA ' HD12 ' A' ' 47' ' ' ILE . 0.0 OUTLIER 174.59 -34.05 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.484 1.115 . . . . 0.0 110.287 -179.994 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 45' ' ' ILE . . . . . 0.594 ' O ' ' CD1' ' A' ' 49' ' ' PHE . 1.3 tp -96.92 -4.69 9.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.459 1.1 . . . . 0.0 109.324 180.0 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 5.3 tttp -113.91 -11.92 12.74 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.539 1.149 . . . . 0.0 109.304 -179.988 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 47' ' ' ILE . . . . . 0.931 HD13 ' N ' ' A' ' 48' ' ' TRP . 0.0 OUTLIER -88.69 -19.61 7.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.527 1.142 . . . . 0.0 109.381 179.896 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 48' ' ' TRP . . . . . 0.931 ' N ' HD13 ' A' ' 47' ' ' ILE . 0.0 OUTLIER -90.48 -33.81 15.82 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.581 1.176 . . . . 0.0 107.974 179.987 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 49' ' ' PHE . . . . . 0.594 ' CD1' ' O ' ' A' ' 45' ' ' ILE . 3.7 m-85 -65.83 -28.14 68.77 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.453 1.096 . . . . 0.0 111.054 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 50' ' ' GLN . . . . . . . . . . . . . 2.4 tt0 -77.02 -35.43 56.97 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.494 1.122 . . . . 0.0 110.243 -179.99 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 51' ' ' ASN . . . . . . . . . . . . . 2.7 m120 -63.49 -38.86 92.76 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.471 1.107 . . . . 0.0 109.271 -179.917 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 1.5 ttt180 -76.56 -22.43 54.32 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.457 1.098 . . . . 0.0 110.248 -179.989 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -69.95 -21.11 63.29 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.518 1.136 . . . . 0.0 110.322 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER -73.57 -21.19 60.42 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.588 1.18 . . . . 0.0 110.963 -179.995 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 1.5 mttt -119.54 56.12 0.94 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.42 1.075 . . . . 0.0 109.267 -179.961 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 56' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -162.43 -47.13 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 N-CA-C 108.02 -1.104 . . . . 0.0 108.02 179.938 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 57' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -54.82 159.04 2.42 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.461 1.101 . . . . 0.0 109.294 -179.98 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.531 1.144 . . . . 0.0 109.291 179.947 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 110.302 -0.259 . . . . 0.0 110.302 . . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 44' ' ' GLN . . . . . 0.68 ' HA ' HD12 ' A' ' 47' ' ' ILE . 1.6 mt-30 -148.22 19.28 1.09 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.404 1.065 . . . . 0.0 110.281 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 45' ' ' ILE . . . . . 0.502 HD12 ' HA ' ' A' ' 45' ' ' ILE . 1.3 tp -100.74 -15.48 7.55 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.524 1.14 . . . . 0.0 109.332 179.952 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -102.41 1.57 35.53 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.535 1.147 . . . . 0.0 109.355 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 47' ' ' ILE . . . . . 0.744 HD13 ' N ' ' A' ' 48' ' ' TRP . 0.0 OUTLIER -110.79 -20.92 5.94 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.454 1.096 . . . . 0.0 109.294 -179.961 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 48' ' ' TRP . . . . . 0.744 ' N ' HD13 ' A' ' 47' ' ' ILE . 0.0 OUTLIER -91.13 -32.15 15.95 Favored 'General case' 0 C--N 1.325 -0.49 0 N-CA-C 107.985 -1.117 . . . . 0.0 107.985 -179.946 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 49' ' ' PHE . . . . . . . . . . . . . 3.9 m-30 -70.55 -21.21 62.73 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.419 1.074 . . . . 0.0 111.006 -179.992 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 50' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -98.5 1.81 46.99 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.443 1.09 . . . . 0.0 110.341 179.963 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 51' ' ' ASN . . . . . . . . . . . . . 3.9 m-20 -110.43 -38.13 5.31 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.52 1.137 . . . . 0.0 109.281 -179.969 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -73.2 -22.4 60.46 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.442 1.089 . . . . 0.0 110.333 179.978 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 6.9 mtp180 -88.75 52.51 2.44 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.536 1.148 . . . . 0.0 110.344 179.985 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 54' ' ' MET . . . . . 0.434 ' O ' ' N ' ' A' ' 57' ' ' LYS . 0.0 OUTLIER -144.09 -44.59 0.26 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.531 1.145 . . . . 0.0 111.034 -179.921 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -40.85 -54.51 2.67 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.564 1.165 . . . . 0.0 109.258 -179.993 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 56' ' ' TRP . . . . . 0.41 ' O ' ' CG ' ' A' ' 57' ' ' LYS . 1.4 t-105 -44.19 -49.33 9.17 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.488 1.117 . . . . 0.0 108.013 179.974 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 57' ' ' LYS . . . . . 0.434 ' N ' ' O ' ' A' ' 54' ' ' MET . 0.0 OUTLIER 47.61 -162.39 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.582 1.176 . . . . 0.0 109.248 -179.963 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.529 1.143 . . . . 0.0 109.353 179.99 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 8.3 ptp180 . . . . . 0 N--CA 1.452 -0.372 0 N-CA-C 110.321 -0.252 . . . . 0.0 110.321 . . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 44' ' ' GLN . . . . . 0.717 ' O ' HD12 ' A' ' 47' ' ' ILE . 2.0 tt0 -150.45 20.78 0.83 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.511 1.132 . . . . 0.0 110.283 179.972 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 45' ' ' ILE . . . . . 0.668 ' O ' HD13 ' A' ' 45' ' ' ILE . 0.0 OUTLIER -101.05 1.03 10.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.55 1.156 . . . . 0.0 109.293 -179.959 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 2.4 pttt -111.28 -1.27 16.12 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.428 1.08 . . . . 0.0 109.356 179.968 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 47' ' ' ILE . . . . . 0.881 HD13 ' N ' ' A' ' 48' ' ' TRP . 0.0 OUTLIER -87.93 -30.44 5.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.524 1.14 . . . . 0.0 109.406 179.889 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 48' ' ' TRP . . . . . 0.881 ' N ' HD13 ' A' ' 47' ' ' ILE . 0.0 OUTLIER -85.85 -38.31 18.24 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.567 1.167 . . . . 0.0 107.963 -179.987 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 49' ' ' PHE . . . . . . . . . . . . . 3.3 m-85 -63.69 -25.96 68.44 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.503 1.127 . . . . 0.0 110.976 179.984 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 50' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -78.65 -33.02 47.48 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.481 1.113 . . . . 0.0 110.269 -179.942 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 51' ' ' ASN . . . . . . . . . . . . . 2.8 m120 -65.09 -43.15 93.08 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.485 1.116 . . . . 0.0 109.304 -179.997 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -71.53 -22.58 61.75 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.485 1.116 . . . . 0.0 110.295 179.981 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -75.98 -22.19 56.13 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.519 1.137 . . . . 0.0 110.301 179.988 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -123.98 53.98 1.36 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.518 1.136 . . . . 0.0 110.922 -179.942 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 8.0 ttmt -157.05 -45.84 0.07 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.479 1.112 . . . . 0.0 109.307 179.988 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 56' ' ' TRP . . . . . . . . . . . . . 0.3 OUTLIER -44.2 -52.96 6.97 Favored 'General case' 0 C--N 1.325 -0.481 0 N-CA-C 107.911 -1.144 . . . . 0.0 107.911 -179.957 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 57' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -42.39 131.61 3.67 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.545 1.153 . . . . 0.0 109.308 -179.974 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 14.8 tptm . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.61 1.194 . . . . 0.0 109.291 179.986 . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 8.4 mtm180 . . . . . 0 N--CA 1.453 -0.319 0 N-CA-C 110.291 -0.263 . . . . 0.0 110.291 . . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 44' ' ' GLN . . . . . 0.709 ' HA ' HD11 ' A' ' 47' ' ' ILE . 29.7 tt0 -147.06 19.77 1.25 Allowed 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.59 1.182 . . . . 0.0 110.284 179.975 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 45' ' ' ILE . . . . . 0.432 ' O ' ' CG2' ' A' ' 45' ' ' ILE . 0.7 OUTLIER -117.94 -6.13 11.51 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.509 1.13 . . . . 0.0 109.333 179.973 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 46' ' ' LYS . . . . . 0.567 ' HE2' HG23 ' A' ' 47' ' ' ILE . 0.0 OUTLIER -112.8 -1.41 14.67 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.496 1.123 . . . . 0.0 109.363 179.99 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 47' ' ' ILE . . . . . 0.888 HD12 ' N ' ' A' ' 48' ' ' TRP . 1.6 pp -111.58 -25.53 3.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.46 1.1 . . . . 0.0 109.37 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 48' ' ' TRP . . . . . 0.888 ' N ' HD12 ' A' ' 47' ' ' ILE . 0.0 OUTLIER -88.16 -30.38 19.84 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.533 1.146 . . . . 0.0 108.037 179.937 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 49' ' ' PHE . . . . . 0.628 ' CD1' ' N ' ' A' ' 50' ' ' GLN . 0.0 OUTLIER -67.76 -38.95 84.12 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.436 1.085 . . . . 0.0 110.961 -179.995 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 50' ' ' GLN . . . . . 0.628 ' N ' ' CD1' ' A' ' 49' ' ' PHE . 0.0 OUTLIER -73.89 -8.52 56.39 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.5 1.125 . . . . 0.0 110.312 -179.994 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 51' ' ' ASN . . . . . . . . . . . . . 66.2 m-20 -90.42 -41.69 11.32 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.599 1.187 . . . . 0.0 109.297 179.999 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -76.84 -21.41 55.08 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.55 1.156 . . . . 0.0 110.291 179.975 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 34.1 mtt85 -110.3 34.27 4.01 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.457 1.098 . . . . 0.0 110.295 179.973 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -113.89 -21.47 10.62 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.479 1.112 . . . . 0.0 111.064 179.942 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -113.65 46.35 1.3 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.468 1.105 . . . . 0.0 109.317 179.97 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 56' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -133.0 -49.01 0.86 Allowed 'General case' 0 C--N 1.326 -0.433 0 N-CA-C 107.977 -1.119 . . . . 0.0 107.977 179.988 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 57' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -110.13 108.09 18.14 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.524 1.14 . . . . 0.0 109.291 179.978 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 12.5 mttt . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.495 1.122 . . . . 0.0 109.266 179.973 . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 12.0 mtt180 . . . . . 0 N--CA 1.452 -0.364 0 N-CA-C 110.291 -0.263 . . . . 0.0 110.291 . . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 44' ' ' GLN . . . . . 0.623 ' HA ' HD11 ' A' ' 47' ' ' ILE . 3.6 mt-30 -156.4 28.4 0.34 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.533 1.146 . . . . 0.0 110.292 -179.973 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 45' ' ' ILE . . . . . 0.426 ' O ' ' CG2' ' A' ' 45' ' ' ILE . 0.8 OUTLIER -117.5 -6.77 11.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.548 1.155 . . . . 0.0 109.281 179.966 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -112.78 -1.52 14.66 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.487 1.117 . . . . 0.0 109.255 -179.969 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 47' ' ' ILE . . . . . 0.884 HD12 ' N ' ' A' ' 48' ' ' TRP . 1.7 pp -111.74 -25.72 3.39 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.546 1.153 . . . . 0.0 109.244 -179.971 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 48' ' ' TRP . . . . . 0.884 ' N ' HD12 ' A' ' 47' ' ' ILE . 0.0 OUTLIER -87.79 -30.57 20.15 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.519 1.137 . . . . 0.0 107.977 -179.981 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 49' ' ' PHE . . . . . 0.632 ' CD1' ' N ' ' A' ' 50' ' ' GLN . 0.1 OUTLIER -67.05 -38.52 86.0 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.491 1.119 . . . . 0.0 111.037 -179.993 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 50' ' ' GLN . . . . . 0.632 ' N ' ' CD1' ' A' ' 49' ' ' PHE . 4.3 pt20 -76.14 -24.13 54.87 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.501 1.126 . . . . 0.0 110.339 179.922 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 51' ' ' ASN . . . . . . . . . . . . . 47.7 m-20 -80.18 -30.2 38.78 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.475 1.109 . . . . 0.0 109.344 179.974 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 52' ' ' ARG . . . . . 0.457 ' O ' ' CD1' ' A' ' 56' ' ' TRP . 0.0 OUTLIER -93.6 -11.79 30.95 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.51 1.132 . . . . 0.0 110.285 -179.987 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 53' ' ' ARG . . . . . 0.43 ' O ' ' CB ' ' A' ' 54' ' ' MET . 1.7 ttm180 -105.84 63.92 0.68 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.492 1.12 . . . . 0.0 110.314 179.98 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 54' ' ' MET . . . . . 0.43 ' CB ' ' O ' ' A' ' 53' ' ' ARG . 0.0 OUTLIER 165.47 -28.82 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.56 1.163 . . . . 0.0 111.023 -179.97 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -66.32 -25.25 66.74 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.492 1.12 . . . . 0.0 109.285 -179.982 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 56' ' ' TRP . . . . . 0.457 ' CD1' ' O ' ' A' ' 52' ' ' ARG . 7.2 p-90 -126.22 61.65 1.28 Allowed 'General case' 0 C--N 1.324 -0.5 0 N-CA-C 108.023 -1.103 . . . . 0.0 108.023 -179.989 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 57' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER 179.54 -179.83 0.44 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.525 1.141 . . . . 0.0 109.293 179.981 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.488 1.118 . . . . 0.0 109.307 179.957 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 20.4 mtt-85 . . . . . 0 N--CA 1.452 -0.33 0 N-CA-C 110.309 -0.256 . . . . 0.0 110.309 . . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 44' ' ' GLN . . . . . 0.587 ' HA ' HD11 ' A' ' 47' ' ' ILE . 13.4 pt20 -91.41 17.37 8.6 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.466 1.104 . . . . 0.0 110.287 179.985 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 45' ' ' ILE . . . . . 0.515 HD12 ' HA ' ' A' ' 45' ' ' ILE . 1.0 OUTLIER -114.46 3.0 8.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.508 1.13 . . . . 0.0 109.324 -180.0 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 13.9 pttp -122.6 -0.49 9.17 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.49 1.119 . . . . 0.0 109.296 -179.945 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 47' ' ' ILE . . . . . 0.883 HD12 ' N ' ' A' ' 48' ' ' TRP . 1.6 pp -111.94 -25.46 3.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.462 1.101 . . . . 0.0 109.275 -179.989 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 48' ' ' TRP . . . . . 0.883 ' N ' HD12 ' A' ' 47' ' ' ILE . 0.0 OUTLIER -86.9 -32.31 20.25 Favored 'General case' 0 C--N 1.325 -0.474 0 N-CA-C 107.973 -1.121 . . . . 0.0 107.973 -179.977 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 49' ' ' PHE . . . . . 0.636 ' CD1' ' N ' ' A' ' 50' ' ' GLN . 0.1 OUTLIER -64.46 -38.98 92.93 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.504 1.128 . . . . 0.0 111.054 179.978 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 50' ' ' GLN . . . . . 0.636 ' N ' ' CD1' ' A' ' 49' ' ' PHE . 0.2 OUTLIER -65.88 -36.14 82.6 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.541 1.15 . . . . 0.0 110.345 179.953 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 51' ' ' ASN . . . . . . . . . . . . . 16.9 m-80 -59.51 -49.7 76.76 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.408 1.067 . . . . 0.0 109.316 -179.994 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -70.59 -21.48 62.67 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.427 1.079 . . . . 0.0 110.264 179.979 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -80.62 52.51 1.69 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.483 1.115 . . . . 0.0 110.303 -179.992 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER 49.02 32.31 3.85 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.498 1.124 . . . . 0.0 110.983 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 57.4 30.96 19.44 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.496 1.122 . . . . 0.0 109.265 -179.995 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 56' ' ' TRP . . . . . . . . . . . . . 5.1 t90 60.68 32.83 20.34 Favored 'General case' 0 C--N 1.325 -0.486 0 N-CA-C 107.958 -1.127 . . . . 0.0 107.958 179.965 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 57' ' ' LYS . . . . . . . . . . . . . 4.1 mmtt 70.6 -75.79 0.07 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.482 1.114 . . . . 0.0 109.296 -179.975 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.506 0 O-C-N 124.55 1.156 . . . . 0.0 109.252 -179.978 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 43' ' ' ARG . . . . . 0.425 ' C ' ' N ' ' A' ' 45' ' ' ILE . 3.8 mmt180 . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 110.344 -0.243 . . . . 0.0 110.344 . . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 44' ' ' GLN . . . . . 0.568 ' CA ' HD11 ' A' ' 47' ' ' ILE . 6.8 pt20 39.9 29.3 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.538 1.149 . . . . 0.0 110.305 -179.949 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 45' ' ' ILE . . . . . 0.479 ' O ' HG23 ' A' ' 45' ' ' ILE . 1.1 tp -114.26 2.08 8.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.543 1.152 . . . . 0.0 109.337 179.967 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -122.38 -0.48 9.29 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.461 1.101 . . . . 0.0 109.255 -179.971 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 47' ' ' ILE . . . . . 0.883 HD12 ' N ' ' A' ' 48' ' ' TRP . 1.6 pp -111.86 -25.54 3.46 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.54 0 O-C-N 124.502 1.127 . . . . 0.0 109.311 179.967 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 48' ' ' TRP . . . . . 0.883 ' N ' HD12 ' A' ' 47' ' ' ILE . 0.0 OUTLIER -87.08 -31.92 20.22 Favored 'General case' 0 C--N 1.326 -0.437 0 N-CA-C 108.002 -1.111 . . . . 0.0 108.002 179.999 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 49' ' ' PHE . . . . . 0.633 ' CD1' ' N ' ' A' ' 50' ' ' GLN . 0.1 OUTLIER -65.21 -39.01 92.22 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.528 1.143 . . . . 0.0 111.006 -179.962 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 50' ' ' GLN . . . . . 0.633 ' N ' ' CD1' ' A' ' 49' ' ' PHE . 0.1 OUTLIER -67.41 -33.36 75.02 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.505 1.128 . . . . 0.0 110.241 179.968 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 51' ' ' ASN . . . . . 0.437 ' ND2' ' O ' ' A' ' 47' ' ' ILE . 12.1 m-80 -61.08 -48.22 82.73 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.445 1.091 . . . . 0.0 109.294 -179.988 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -72.94 -22.27 60.74 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.529 1.143 . . . . 0.0 110.262 -179.966 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -79.09 -15.91 57.51 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.49 1.119 . . . . 0.0 110.217 -179.942 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 26.9 mtt -120.94 35.86 4.76 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.467 1.104 . . . . 0.0 111.017 -179.96 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 2.2 tttt -121.31 -46.17 2.3 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.494 1.121 . . . . 0.0 109.286 -179.977 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 56' ' ' TRP . . . . . . . . . . . . . 1.3 m0 -46.1 -53.37 10.43 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.518 1.136 . . . . 0.0 108.01 -179.992 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 57' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 64.37 119.29 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.562 1.164 . . . . 0.0 109.332 179.982 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.324 -0.53 0 O-C-N 124.556 1.16 . . . . 0.0 109.249 -179.923 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.325 0 N-CA-C 110.35 -0.241 . . . . 0.0 110.35 . . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 44' ' ' GLN . . . . . 1.053 ' HA ' HD12 ' A' ' 47' ' ' ILE . 8.1 pt20 -126.28 1.72 7.07 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.441 1.088 . . . . 0.0 110.347 -179.997 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 45' ' ' ILE . . . . . 0.447 HD12 ' HA ' ' A' ' 45' ' ' ILE . 1.5 tp -96.2 -0.51 10.55 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.532 1.145 . . . . 0.0 109.276 -179.985 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -124.1 2.29 8.6 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.522 1.139 . . . . 0.0 109.337 179.984 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 47' ' ' ILE . . . . . 1.053 HD12 ' HA ' ' A' ' 44' ' ' GLN . 0.0 OUTLIER -112.08 -32.51 2.17 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.563 1.165 . . . . 0.0 109.315 179.984 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 48' ' ' TRP . . . . . 0.96 ' N ' HD13 ' A' ' 47' ' ' ILE . 0.0 OUTLIER -83.39 -27.71 29.44 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.559 1.162 . . . . 0.0 108.044 179.893 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 49' ' ' PHE . . . . . 0.555 ' CE1' ' HB3' ' A' ' 50' ' ' GLN . 0.0 OUTLIER -70.44 -39.27 74.47 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.492 1.12 . . . . 0.0 111.025 179.959 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 50' ' ' GLN . . . . . 0.555 ' HB3' ' CE1' ' A' ' 49' ' ' PHE . 0.0 OUTLIER -80.45 -14.51 58.23 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.476 1.11 . . . . 0.0 110.312 179.985 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 51' ' ' ASN . . . . . 0.443 ' ND2' ' O ' ' A' ' 47' ' ' ILE . 14.1 m-20 -86.16 -30.53 22.4 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.546 1.154 . . . . 0.0 109.289 179.972 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -93.25 -17.89 23.12 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.488 1.117 . . . . 0.0 110.273 -179.968 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -56.6 -21.62 28.1 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.541 1.151 . . . . 0.0 110.287 179.996 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -90.76 -15.48 30.1 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.511 1.132 . . . . 0.0 110.982 -179.975 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -69.08 -44.61 72.2 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.401 1.063 . . . . 0.0 109.282 -179.984 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 56' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -49.39 -43.13 44.01 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.546 1.154 . . . . 0.0 108.002 179.969 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 57' ' ' LYS . . . . . . . . . . . . . 10.4 mtmt 64.98 170.2 0.2 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.499 1.124 . . . . 0.0 109.273 179.988 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 8.4 mtmt . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.512 1.133 . . . . 0.0 109.313 179.952 . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 12.1 mtm-85 . . . . . 0 N--CA 1.452 -0.326 0 N-CA-C 110.307 -0.256 . . . . 0.0 110.307 . . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 44' ' ' GLN . . . . . 0.418 ' C ' ' N ' ' A' ' 46' ' ' LYS . 1.4 tt0 -147.62 -149.65 0.3 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.456 1.097 . . . . 0.0 110.326 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 45' ' ' ILE . . . . . 0.402 ' C ' ' O ' ' A' ' 44' ' ' GLN . 6.4 tp 39.95 31.38 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.496 1.122 . . . . 0.0 109.262 -179.975 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 46' ' ' LYS . . . . . 0.418 ' N ' ' C ' ' A' ' 44' ' ' GLN . 0.0 OUTLIER -164.04 -39.1 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.512 1.133 . . . . 0.0 109.271 179.968 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 47' ' ' ILE . . . . . 0.963 HD12 ' N ' ' A' ' 48' ' ' TRP . 2.3 pp -62.99 -32.57 56.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.518 1.136 . . . . 0.0 109.339 179.997 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 48' ' ' TRP . . . . . 0.963 ' N ' HD12 ' A' ' 47' ' ' ILE . 0.0 OUTLIER -81.26 -42.15 21.11 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.548 1.155 . . . . 0.0 108.077 179.921 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 49' ' ' PHE . . . . . . . . . . . . . 62.2 m-85 -59.42 -31.57 69.39 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.488 1.118 . . . . 0.0 111.04 179.945 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 50' ' ' GLN . . . . . 0.434 ' O ' ' CE ' ' A' ' 54' ' ' MET . 0.0 OUTLIER -91.78 7.76 40.3 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.505 1.128 . . . . 0.0 110.284 179.981 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 51' ' ' ASN . . . . . . . . . . . . . 74.2 m-20 -110.0 -36.37 5.89 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.467 1.105 . . . . 0.0 109.354 179.977 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 9.1 tpt180 -76.89 -22.27 53.67 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.496 1.122 . . . . 0.0 110.344 179.964 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -80.37 -19.64 45.91 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.452 1.095 . . . . 0.0 110.276 -179.981 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 54' ' ' MET . . . . . 0.434 ' CE ' ' O ' ' A' ' 50' ' ' GLN . 0.0 OUTLIER -51.19 -22.15 2.45 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.513 1.133 . . . . 0.0 111.011 -179.987 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -52.29 -50.77 61.52 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.433 1.083 . . . . 0.0 109.274 179.98 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 56' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -44.36 -53.94 6.3 Favored 'General case' 0 C--N 1.325 -0.466 0 N-CA-C 107.961 -1.125 . . . . 0.0 107.961 -179.959 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 57' ' ' LYS . . . . . . . . . . . . . 9.3 mttm -133.8 86.12 2.26 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.569 1.168 . . . . 0.0 109.301 -179.998 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.456 0 O-C-N 124.48 1.113 . . . . 0.0 109.339 179.975 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 43' ' ' ARG . . . . . 0.498 ' O ' ' CB ' ' A' ' 44' ' ' GLN . 5.0 mpt_? . . . . . 0 N--CA 1.452 -0.335 0 N-CA-C 110.256 -0.275 . . . . 0.0 110.256 . . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 44' ' ' GLN . . . . . 1.0 ' HA ' HD12 ' A' ' 47' ' ' ILE . 16.0 tt0 86.42 -13.66 0.54 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.463 1.102 . . . . 0.0 110.366 -179.98 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 1.4 tp -95.4 -2.26 10.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.517 1.136 . . . . 0.0 109.338 179.966 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 1.8 tptm -113.72 -18.63 11.82 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.473 1.108 . . . . 0.0 109.346 179.966 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 47' ' ' ILE . . . . . 1.017 HD13 ' N ' ' A' ' 48' ' ' TRP . 0.0 OUTLIER -91.71 -29.48 4.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.497 1.123 . . . . 0.0 109.246 179.989 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 48' ' ' TRP . . . . . 1.017 ' N ' HD13 ' A' ' 47' ' ' ILE . 0.0 OUTLIER -90.54 -16.48 28.74 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.447 1.092 . . . . 0.0 108.054 179.956 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 49' ' ' PHE . . . . . . . . . . . . . 0.0 OUTLIER -80.97 -35.23 32.39 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.449 1.093 . . . . 0.0 111.028 179.993 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 50' ' ' GLN . . . . . . . . . . . . . 1.1 pp0? -81.68 -17.73 46.95 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.562 1.164 . . . . 0.0 110.258 179.991 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 51' ' ' ASN . . . . . 0.436 ' ND2' ' O ' ' A' ' 47' ' ' ILE . 75.4 m-20 -81.42 -34.09 31.76 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.55 1.157 . . . . 0.0 109.337 179.985 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 3.9 tmm_? -88.36 -22.06 24.0 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.526 1.141 . . . . 0.0 110.255 -179.994 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 5.2 ttt-85 -72.54 -22.54 61.0 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.585 1.178 . . . . 0.0 110.256 -179.923 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 54' ' ' MET . . . . . 0.413 ' O ' ' N ' ' A' ' 57' ' ' LYS . 1.9 tpp -61.15 -21.85 64.14 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.514 1.134 . . . . 0.0 111.013 179.987 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -42.02 -49.8 4.66 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.461 1.101 . . . . 0.0 109.302 179.997 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 56' ' ' TRP . . . . . . . . . . . . . 7.8 m95 -45.07 -50.23 11.11 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.507 1.13 . . . . 0.0 108.015 179.972 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 57' ' ' LYS . . . . . 0.413 ' N ' ' O ' ' A' ' 54' ' ' MET . 0.2 OUTLIER -81.2 86.92 6.13 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.459 1.1 . . . . 0.0 109.392 179.962 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 7.9 mttt . . . . . 0 C--N 1.326 -0.441 0 O-C-N 124.491 1.119 . . . . 0.0 109.373 -179.871 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 110.317 -0.253 . . . . 0.0 110.317 . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 44' ' ' GLN . . . . . 0.671 ' CA ' HD11 ' A' ' 47' ' ' ILE . 12.4 mt-30 -131.83 24.18 4.65 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.521 1.138 . . . . 0.0 110.295 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 45' ' ' ILE . . . . . 0.592 HG23 ' CE1' ' A' ' 49' ' ' PHE . 4.8 mt -110.99 -18.7 7.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.52 1.138 . . . . 0.0 109.278 -179.971 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 19.2 tttt -94.92 -13.18 25.63 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.535 1.147 . . . . 0.0 109.314 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 47' ' ' ILE . . . . . 0.828 HD12 ' N ' ' A' ' 48' ' ' TRP . 1.2 pp -104.0 -13.86 8.74 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.475 1.109 . . . . 0.0 109.284 -179.964 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 48' ' ' TRP . . . . . 0.828 ' N ' HD12 ' A' ' 47' ' ' ILE . 0.0 OUTLIER -93.7 -31.62 14.36 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.546 1.154 . . . . 0.0 108.018 179.96 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 49' ' ' PHE . . . . . 0.592 ' CE1' HG23 ' A' ' 45' ' ' ILE . 3.8 m-30 -66.94 -33.56 75.85 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.53 1.144 . . . . 0.0 110.961 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 50' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -85.71 -12.04 52.18 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.505 1.128 . . . . 0.0 110.296 -179.983 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 51' ' ' ASN . . . . . . . . . . . . . 3.0 m-80 -89.55 -40.69 12.47 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.503 1.127 . . . . 0.0 109.289 -180.0 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -69.98 -22.31 63.15 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.492 1.12 . . . . 0.0 110.289 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.13 -18.38 57.76 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.502 1.126 . . . . 0.0 110.331 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 0.8 OUTLIER -81.91 -18.42 43.73 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.501 1.125 . . . . 0.0 110.981 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -62.8 -44.23 96.71 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.468 1.105 . . . . 0.0 109.291 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 56' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -46.11 -53.69 9.9 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.499 1.124 . . . . 0.0 107.978 -179.98 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 57' ' ' LYS . . . . . . . . . . . . . 1.8 ttpt . . . . . 0 C--N 1.325 -0.498 0 O-C-N 124.488 1.117 . . . . 0.0 109.295 179.998 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 43' ' ' ARG . . . . . 0.413 ' NH1' ' HB2' ' A' ' 43' ' ' ARG . 2.4 mtm105 . . . . . 0 N--CA 1.452 -0.34 0 N-CA-C 110.336 -0.246 . . . . 0.0 110.336 . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 44' ' ' GLN . . . . . 0.59 ' CA ' HD11 ' A' ' 47' ' ' ILE . 9.2 mt-30 -149.94 24.42 0.85 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.423 1.077 . . . . 0.0 110.312 -179.977 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 1.4 mp -112.11 -15.2 10.33 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.475 1.109 . . . . 0.0 109.299 179.969 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -98.21 -9.94 24.85 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.563 1.164 . . . . 0.0 109.294 179.928 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 47' ' ' ILE . . . . . 0.803 HD12 ' N ' ' A' ' 48' ' ' TRP . 1.2 pp -103.66 -14.99 8.29 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.448 1.092 . . . . 0.0 109.276 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 48' ' ' TRP . . . . . 0.803 ' N ' HD12 ' A' ' 47' ' ' ILE . 0.0 OUTLIER -90.04 -38.62 13.47 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.141 . . . . 0.0 108.007 -179.968 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 49' ' ' PHE . . . . . . . . . . . . . 8.0 m-30 -60.69 -34.12 73.88 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.556 1.16 . . . . 0.0 110.982 179.973 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 50' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -71.78 -33.23 68.43 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.551 1.157 . . . . 0.0 110.333 -179.973 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 51' ' ' ASN . . . . . . . . . . . . . 5.7 m120 -68.98 -50.7 46.69 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.519 1.137 . . . . 0.0 109.252 179.976 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -70.97 -7.35 45.51 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.515 1.135 . . . . 0.0 110.343 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 2.3 ttt180 -79.98 -20.45 45.48 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.421 1.075 . . . . 0.0 110.236 -179.948 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 1.2 mtt -117.73 29.73 7.67 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.433 1.083 . . . . 0.0 111.056 179.995 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -125.34 -44.59 1.86 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.488 1.118 . . . . 0.0 109.335 179.967 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 56' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -51.08 -49.76 60.04 Favored 'General case' 0 C--N 1.324 -0.516 0 N-CA-C 107.95 -1.13 . . . . 0.0 107.95 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 57' ' ' LYS . . . . . . . . . . . . . 1.5 tptt . . . . . 0 C--N 1.325 -0.49 0 O-C-N 124.465 1.103 . . . . 0.0 109.282 -179.933 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 6.6 mtp180 . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 110.285 -0.265 . . . . 0.0 110.285 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 44' ' ' GLN . . . . . 0.607 ' HA ' HD11 ' A' ' 47' ' ' ILE . 2.7 tt0 -127.24 11.25 6.94 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.461 1.101 . . . . 0.0 110.329 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 45' ' ' ILE . . . . . 0.57 HG23 ' CZ ' ' A' ' 49' ' ' PHE . 1.4 mp -107.77 -16.82 8.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.504 1.128 . . . . 0.0 109.309 179.989 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 5.8 mmtp -94.38 -16.98 22.98 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.447 1.092 . . . . 0.0 109.347 179.948 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 47' ' ' ILE . . . . . 0.761 HD12 ' N ' ' A' ' 48' ' ' TRP . 1.0 OUTLIER -99.24 -9.7 8.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.569 1.168 . . . . 0.0 109.273 179.989 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 48' ' ' TRP . . . . . 0.761 ' N ' HD12 ' A' ' 47' ' ' ILE . 0.0 OUTLIER -94.77 -36.31 11.75 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.523 1.139 . . . . 0.0 108.029 -179.978 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 49' ' ' PHE . . . . . 0.57 ' CZ ' HG23 ' A' ' 45' ' ' ILE . 7.8 m-30 -64.15 -33.07 74.94 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.51 1.131 . . . . 0.0 111.022 179.944 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 50' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -84.33 -3.61 58.37 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.522 1.139 . . . . 0.0 110.323 179.971 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 51' ' ' ASN . . . . . . . . . . . . . 2.5 m120 -93.32 -44.01 8.51 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.503 1.127 . . . . 0.0 109.269 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -75.3 -16.55 60.42 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.507 1.129 . . . . 0.0 110.315 -179.973 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 2.6 ttp180 -92.72 20.48 6.42 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.486 1.116 . . . . 0.0 110.348 179.966 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -113.56 -22.47 10.28 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.477 1.111 . . . . 0.0 111.04 179.979 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -58.77 -53.69 55.5 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.489 1.118 . . . . 0.0 109.313 -179.993 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 56' ' ' TRP . . . . . . . . . . . . . 50.9 m95 -104.31 71.74 1.03 Allowed 'General case' 0 C--N 1.325 -0.464 0 N-CA-C 107.951 -1.129 . . . . 0.0 107.951 180.0 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 57' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.524 1.14 . . . . 0.0 109.338 179.9 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.452 -0.344 0 N-CA-C 110.33 -0.248 . . . . 0.0 110.33 . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 44' ' ' GLN . . . . . 0.654 ' HA ' HD11 ' A' ' 47' ' ' ILE . 30.3 mt-30 -97.18 21.12 10.33 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.553 1.158 . . . . 0.0 110.335 179.964 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 45' ' ' ILE . . . . . 0.505 HD13 ' C ' ' A' ' 45' ' ' ILE . 0.0 OUTLIER -112.21 -15.06 10.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.467 1.105 . . . . 0.0 109.288 179.97 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -98.63 -11.79 21.74 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.548 1.155 . . . . 0.0 109.314 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 47' ' ' ILE . . . . . 0.812 HD12 ' N ' ' A' ' 48' ' ' TRP . 1.2 pp -104.13 -14.74 8.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.492 1.12 . . . . 0.0 109.285 179.993 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 48' ' ' TRP . . . . . 0.812 ' N ' HD12 ' A' ' 47' ' ' ILE . 0.0 OUTLIER -92.96 -32.07 14.68 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.572 1.17 . . . . 0.0 107.952 -179.95 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 49' ' ' PHE . . . . . 0.48 ' CE1' HG12 ' A' ' 45' ' ' ILE . 6.2 m-30 -66.04 -33.75 76.51 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.538 1.149 . . . . 0.0 110.919 -179.953 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 50' ' ' GLN . . . . . . . . . . . . . 5.4 tt0 -81.5 -31.64 32.78 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.551 1.157 . . . . 0.0 110.27 -179.947 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 51' ' ' ASN . . . . . 0.412 ' ND2' ' O ' ' A' ' 47' ' ' ILE . 44.9 m-20 -73.19 -33.53 65.47 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.484 1.115 . . . . 0.0 109.285 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -76.96 -21.34 54.93 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.474 1.109 . . . . 0.0 110.275 -179.952 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 53' ' ' ARG . . . . . 0.501 ' O ' ' CB ' ' A' ' 54' ' ' MET . 11.1 mtp180 -115.0 68.36 0.7 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.535 1.147 . . . . 0.0 110.272 -179.959 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 54' ' ' MET . . . . . 0.501 ' CB ' ' O ' ' A' ' 53' ' ' ARG . 0.0 OUTLIER 161.05 -26.36 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.505 1.128 . . . . 0.0 110.972 179.971 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 55' ' ' LYS . . . . . 0.4 ' HE2' ' CZ2' ' A' ' 56' ' ' TRP . 1.3 ttpm? -71.24 -34.94 71.23 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.506 1.129 . . . . 0.0 109.289 -179.973 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 56' ' ' TRP . . . . . 0.4 ' CZ2' ' HE2' ' A' ' 55' ' ' LYS . 33.9 m95 -114.59 66.43 0.68 Allowed 'General case' 0 C--N 1.325 -0.459 0 N-CA-C 108.021 -1.103 . . . . 0.0 108.021 179.996 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 57' ' ' LYS . . . . . . . . . . . . . 19.7 tttt . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.572 1.17 . . . . 0.0 109.232 -179.984 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 43' ' ' ARG . . . . . 0.41 ' C ' ' CG ' ' A' ' 44' ' ' GLN . 2.2 ttt180 . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 110.329 -0.249 . . . . 0.0 110.329 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 44' ' ' GLN . . . . . 0.696 ' O ' HD11 ' A' ' 47' ' ' ILE . 3.3 pt20 39.26 37.27 0.24 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.467 1.104 . . . . 0.0 110.305 -179.979 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 45' ' ' ILE . . . . . 0.462 HD13 ' C ' ' A' ' 45' ' ' ILE . 0.0 OUTLIER -116.27 -7.88 12.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.509 1.131 . . . . 0.0 109.331 -179.981 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -112.26 10.08 20.02 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.523 1.14 . . . . 0.0 109.303 -180.0 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 47' ' ' ILE . . . . . 0.759 HD12 ' N ' ' A' ' 48' ' ' TRP . 1.3 pp -110.44 -25.5 3.53 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.507 1.129 . . . . 0.0 109.268 179.96 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 48' ' ' TRP . . . . . 0.759 ' N ' HD12 ' A' ' 47' ' ' ILE . 0.0 OUTLIER -85.83 -32.1 21.92 Favored 'General case' 0 C--N 1.325 -0.49 0 N-CA-C 108.01 -1.107 . . . . 0.0 108.01 179.97 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 49' ' ' PHE . . . . . . . . . . . . . 4.8 m-30 -64.61 -30.36 71.39 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.455 1.097 . . . . 0.0 111.032 -179.982 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 50' ' ' GLN . . . . . . . . . . . . . 1.2 tt0 -68.68 -35.6 77.43 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.498 1.123 . . . . 0.0 110.272 179.968 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 51' ' ' ASN . . . . . . . . . . . . . 18.1 m-20 -76.59 -34.55 58.41 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.551 1.157 . . . . 0.0 109.249 -179.974 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -95.72 12.67 29.07 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.436 1.085 . . . . 0.0 110.326 179.981 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 53' ' ' ARG . . . . . 0.432 ' O ' ' N ' ' A' ' 56' ' ' TRP . 0.0 OUTLIER -80.24 52.96 1.67 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.553 1.158 . . . . 0.0 110.274 179.98 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 54' ' ' MET . . . . . 0.431 ' O ' ' N ' ' A' ' 57' ' ' LYS . 6.6 ttt 38.71 58.23 1.73 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.43 1.081 . . . . 0.0 111.01 -179.958 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 47.95 43.16 17.47 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.445 1.09 . . . . 0.0 109.342 -179.957 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 56' ' ' TRP . . . . . 0.432 ' N ' ' O ' ' A' ' 53' ' ' ARG . 13.9 m95 65.13 35.59 7.81 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.496 1.123 . . . . 0.0 108.038 179.996 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 57' ' ' LYS . . . . . 0.431 ' N ' ' O ' ' A' ' 54' ' ' MET . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.432 0 O-C-N 124.455 1.097 . . . . 0.0 109.3 -179.987 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.359 0 N-CA-C 110.348 -0.242 . . . . 0.0 110.348 . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 44' ' ' GLN . . . . . 0.739 ' CA ' HD11 ' A' ' 47' ' ' ILE . 3.7 mt-30 -101.03 34.63 2.45 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.469 1.106 . . . . 0.0 110.305 179.958 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 45' ' ' ILE . . . . . 0.608 HG23 ' CZ ' ' A' ' 49' ' ' PHE . 5.7 mt -111.14 -23.6 4.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.442 1.089 . . . . 0.0 109.289 -179.982 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 24.8 pttt -90.24 -20.21 23.26 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.496 1.123 . . . . 0.0 109.321 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 47' ' ' ILE . . . . . 0.739 HD11 ' CA ' ' A' ' 44' ' ' GLN . 0.9 OUTLIER -94.85 -7.74 9.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.577 1.173 . . . . 0.0 109.262 -179.961 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 48' ' ' TRP . . . . . 0.722 ' N ' HD12 ' A' ' 47' ' ' ILE . 0.0 OUTLIER -90.48 -46.49 8.3 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.503 1.127 . . . . 0.0 108.01 -179.98 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 49' ' ' PHE . . . . . 0.608 ' CZ ' HG23 ' A' ' 45' ' ' ILE . 22.3 m-85 -55.63 -37.54 68.33 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.537 1.148 . . . . 0.0 110.958 -179.981 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 50' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -82.64 -11.64 58.23 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.489 1.118 . . . . 0.0 110.262 -179.937 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 51' ' ' ASN . . . . . . . . . . . . . 14.9 m-20 -85.5 -37.52 19.61 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.474 1.109 . . . . 0.0 109.378 179.919 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -78.21 -22.14 48.97 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.472 1.108 . . . . 0.0 110.343 179.978 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 33.5 mtt-85 -63.66 -21.4 66.36 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.484 1.115 . . . . 0.0 110.32 -179.98 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 5.7 ttm -71.73 -22.47 61.62 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.538 1.149 . . . . 0.0 110.921 -179.937 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -82.77 -32.93 27.52 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.548 1.155 . . . . 0.0 109.317 179.947 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 56' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -48.55 -57.05 6.75 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.501 1.126 . . . . 0.0 108.039 179.939 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 57' ' ' LYS . . . . . . . . . . . . . 1.5 ptmt . . . . . 0 C--N 1.324 -0.521 0 O-C-N 124.567 1.167 . . . . 0.0 109.335 179.961 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 1.7 mtt180 . . . . . 0 N--CA 1.452 -0.352 0 N-CA-C 110.352 -0.24 . . . . 0.0 110.352 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 44' ' ' GLN . . . . . 0.66 ' CA ' HD11 ' A' ' 47' ' ' ILE . 0.1 OUTLIER 52.56 20.7 1.57 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.484 1.115 . . . . 0.0 110.22 179.9 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 45' ' ' ILE . . . . . 0.52 HG13 ' CZ ' ' A' ' 49' ' ' PHE . 1.1 tp -108.33 -13.84 10.16 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.542 1.151 . . . . 0.0 109.277 -179.95 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -99.5 -14.9 18.87 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.522 1.139 . . . . 0.0 109.28 -179.977 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 47' ' ' ILE . . . . . 0.805 HD12 ' N ' ' A' ' 48' ' ' TRP . 1.1 pp -101.43 -12.73 8.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.52 1.138 . . . . 0.0 109.28 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 48' ' ' TRP . . . . . 0.805 ' N ' HD12 ' A' ' 47' ' ' ILE . 0.0 OUTLIER -91.49 -39.26 12.04 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.514 1.134 . . . . 0.0 107.984 -179.993 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 49' ' ' PHE . . . . . 0.52 ' CZ ' HG13 ' A' ' 45' ' ' ILE . 12.4 m-30 -60.33 -34.48 73.88 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.513 1.133 . . . . 0.0 110.954 -179.917 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 50' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -73.38 -34.36 65.51 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.494 1.121 . . . . 0.0 110.358 179.979 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 51' ' ' ASN . . . . . 0.439 ' ND2' ' O ' ' A' ' 47' ' ' ILE . 1.9 m-80 -61.25 -38.32 86.27 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.442 1.089 . . . . 0.0 109.367 179.919 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -81.21 -22.17 39.02 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.558 1.161 . . . . 0.0 110.336 179.956 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -73.98 -16.5 61.07 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.367 1.042 . . . . 0.0 110.302 179.978 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -84.02 -19.95 33.61 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.5 1.125 . . . . 0.0 111.003 -179.943 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -63.18 -45.84 89.88 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.426 1.079 . . . . 0.0 109.271 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 56' ' ' TRP . . . . . . . . . . . . . 3.4 m0 -49.66 -50.41 43.49 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.553 1.158 . . . . 0.0 108.057 -179.95 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 57' ' ' LYS . . . . . . . . . . . . . 1.1 pptp? . . . . . 0 C--N 1.326 -0.452 0 O-C-N 124.518 1.136 . . . . 0.0 109.346 179.921 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 110.245 -0.28 . . . . 0.0 110.245 . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 44' ' ' GLN . . . . . 0.964 ' HA ' HD12 ' A' ' 47' ' ' ILE . 1.7 tt0 64.43 11.97 6.95 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.481 1.113 . . . . 0.0 110.332 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 5.9 mt -107.32 -19.98 6.36 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.424 1.077 . . . . 0.0 109.337 179.974 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 4.4 mmtt -100.13 -20.72 15.85 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.519 1.137 . . . . 0.0 109.278 -179.966 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 47' ' ' ILE . . . . . 0.964 HD12 ' HA ' ' A' ' 44' ' ' GLN . 0.0 OUTLIER -85.39 -10.11 11.38 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.425 0 O-C-N 124.504 1.127 . . . . 0.0 109.259 -179.999 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 48' ' ' TRP . . . . . 0.828 ' N ' HD13 ' A' ' 47' ' ' ILE . 0.0 OUTLIER -93.36 -39.26 11.04 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.502 1.126 . . . . 0.0 107.962 -179.925 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 49' ' ' PHE . . . . . . . . . . . . . 13.3 m-30 -61.44 -29.35 69.9 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.503 1.127 . . . . 0.0 111.032 -179.99 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 50' ' ' GLN . . . . . 0.438 ' NE2' ' HA ' ' A' ' 47' ' ' ILE . 3.1 pt20 -79.23 -24.39 43.09 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.547 1.155 . . . . 0.0 110.245 179.999 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 51' ' ' ASN . . . . . . . . . . . . . 25.0 m-20 -83.31 -39.62 20.56 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.501 1.126 . . . . 0.0 109.321 179.959 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 52' ' ' ARG . . . . . 0.475 ' HG2' ' CD1' ' A' ' 56' ' ' TRP . 4.0 ttp180 -72.02 -11.57 60.83 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.573 1.171 . . . . 0.0 110.289 -179.958 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 53' ' ' ARG . . . . . 0.498 ' O ' ' CB ' ' A' ' 54' ' ' MET . 0.0 OUTLIER -92.11 57.63 3.13 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.492 1.12 . . . . 0.0 110.265 -179.963 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 54' ' ' MET . . . . . 0.498 ' CB ' ' O ' ' A' ' 53' ' ' ARG . 2.8 mtp 161.0 -26.27 0.0 OUTLIER 'General case' 0 C--N 1.327 -0.413 0 O-C-N 124.443 1.089 . . . . 0.0 110.968 179.957 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -79.35 -28.51 42.03 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.492 1.12 . . . . 0.0 109.305 -179.991 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 56' ' ' TRP . . . . . 0.475 ' CD1' ' HG2' ' A' ' 52' ' ' ARG . 1.0 OUTLIER -52.84 -56.93 12.15 Favored 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 107.981 -1.118 . . . . 0.0 107.981 -179.978 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 57' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.519 1.137 . . . . 0.0 109.339 179.971 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.452 -0.34 0 N-CA-C 110.311 -0.255 . . . . 0.0 110.311 . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 44' ' ' GLN . . . . . 0.956 ' HA ' HD12 ' A' ' 47' ' ' ILE . 38.8 mt-30 -96.74 34.01 1.76 Allowed 'General case' 0 C--N 1.323 -0.545 0 O-C-N 124.541 1.15 . . . . 0.0 110.316 -179.99 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 45' ' ' ILE . . . . . 0.402 HD13 ' HA ' ' A' ' 45' ' ' ILE . 20.0 mm -108.37 -24.56 3.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.452 1.095 . . . . 0.0 109.281 -179.928 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -97.39 -23.02 16.28 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.53 1.144 . . . . 0.0 109.306 -179.97 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 47' ' ' ILE . . . . . 0.956 HD12 ' HA ' ' A' ' 44' ' ' GLN . 0.0 OUTLIER -85.07 -6.9 10.73 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.43 0 O-C-N 124.447 1.092 . . . . 0.0 109.307 179.981 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 48' ' ' TRP . . . . . 0.847 ' N ' HD13 ' A' ' 47' ' ' ILE . 0.0 OUTLIER -96.25 -37.91 10.34 Favored 'General case' 0 C--N 1.325 -0.469 0 N-CA-C 107.976 -1.12 . . . . 0.0 107.976 -179.986 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 49' ' ' PHE . . . . . . . . . . . . . 10.1 m-30 -63.21 -29.99 71.22 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.42 1.075 . . . . 0.0 111.056 179.972 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 50' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -81.29 -12.94 58.93 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.467 1.104 . . . . 0.0 110.334 179.984 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 51' ' ' ASN . . . . . . . . . . . . . 3.7 m120 -86.56 -45.7 10.82 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.537 1.148 . . . . 0.0 109.309 179.979 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 3.1 mtt85 -65.61 -21.81 66.61 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.465 1.103 . . . . 0.0 110.334 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -56.09 -19.5 13.38 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.577 1.173 . . . . 0.0 110.267 -179.957 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -90.09 -18.29 26.15 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.464 1.102 . . . . 0.0 110.954 -179.975 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -62.25 -40.75 97.23 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.436 1.085 . . . . 0.0 109.331 179.993 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 56' ' ' TRP . . . . . . . . . . . . . 0.6 OUTLIER -49.35 -53.25 23.25 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.47 1.106 . . . . 0.0 108.033 179.948 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 57' ' ' LYS . . . . . . . . . . . . . 7.3 ptmt . . . . . 0 C--N 1.326 -0.448 0 O-C-N 124.451 1.095 . . . . 0.0 109.271 -179.987 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 69.7 mtt180 . . . . . 0 N--CA 1.453 -0.316 0 N-CA-C 110.326 -0.25 . . . . 0.0 110.326 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 44' ' ' GLN . . . . . 0.414 ' HA ' HG23 ' A' ' 47' ' ' ILE . 15.0 pt20 -92.03 1.97 56.86 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.479 1.112 . . . . 0.0 110.319 179.956 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 45' ' ' ILE . . . . . 0.632 ' O ' HG23 ' A' ' 45' ' ' ILE . 1.3 tp -100.03 17.16 3.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.561 1.163 . . . . 0.0 109.324 179.951 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -138.42 13.7 2.78 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.491 1.119 . . . . 0.0 109.256 -179.993 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 47' ' ' ILE . . . . . 0.936 HD13 ' N ' ' A' ' 48' ' ' TRP . 0.0 OUTLIER -112.48 -32.63 2.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.473 1.108 . . . . 0.0 109.295 179.988 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 48' ' ' TRP . . . . . 0.936 ' N ' HD13 ' A' ' 47' ' ' ILE . 0.0 OUTLIER -83.16 -35.14 25.77 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.483 1.114 . . . . 0.0 108.05 179.972 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 49' ' ' PHE . . . . . . . . . . . . . 3.9 m-85 -65.37 -29.38 70.1 Favored 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.467 1.104 . . . . 0.0 111.023 -179.977 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 50' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -74.6 -22.51 58.92 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.495 1.122 . . . . 0.0 110.361 179.912 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 51' ' ' ASN . . . . . . . . . . . . . 18.1 m-20 -82.05 -45.09 15.75 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.448 1.092 . . . . 0.0 109.284 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 3.1 ttm180 -60.74 -22.21 63.78 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.467 1.104 . . . . 0.0 110.246 -179.964 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -53.82 -20.94 6.47 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.433 1.083 . . . . 0.0 110.257 -179.929 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 1.3 ttm -84.65 -20.22 31.65 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.512 1.132 . . . . 0.0 111.01 179.951 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 13.8 tttt -51.94 -48.17 64.38 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.5 1.125 . . . . 0.0 109.315 179.995 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 56' ' ' TRP . . . . . . . . . . . . . 10.9 m95 -48.87 -49.16 40.83 Favored 'General case' 0 C--N 1.325 -0.458 0 N-CA-C 107.974 -1.121 . . . . 0.0 107.974 179.986 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 57' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.492 1.12 . . . . 0.0 109.324 -179.992 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.342 0 N-CA-C 110.343 -0.243 . . . . 0.0 110.343 . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 44' ' ' GLN . . . . . 0.626 ' HA ' HD12 ' A' ' 47' ' ' ILE . 0.0 OUTLIER 174.59 -34.05 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.484 1.115 . . . . 0.0 110.287 -179.994 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 45' ' ' ILE . . . . . 0.594 ' O ' ' CD1' ' A' ' 49' ' ' PHE . 1.3 tp -96.92 -4.69 9.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.459 1.1 . . . . 0.0 109.324 180.0 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 5.3 tttp -113.91 -11.92 12.74 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.539 1.149 . . . . 0.0 109.304 -179.988 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 47' ' ' ILE . . . . . 0.931 HD13 ' N ' ' A' ' 48' ' ' TRP . 0.0 OUTLIER -88.69 -19.61 7.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.527 1.142 . . . . 0.0 109.381 179.896 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 48' ' ' TRP . . . . . 0.931 ' N ' HD13 ' A' ' 47' ' ' ILE . 0.0 OUTLIER -90.48 -33.81 15.82 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.581 1.176 . . . . 0.0 107.974 179.987 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 49' ' ' PHE . . . . . 0.594 ' CD1' ' O ' ' A' ' 45' ' ' ILE . 3.7 m-85 -65.83 -28.14 68.77 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.453 1.096 . . . . 0.0 111.054 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 50' ' ' GLN . . . . . . . . . . . . . 2.4 tt0 -77.02 -35.43 56.97 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.494 1.122 . . . . 0.0 110.243 -179.99 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 51' ' ' ASN . . . . . . . . . . . . . 2.7 m120 -63.49 -38.86 92.76 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.471 1.107 . . . . 0.0 109.271 -179.917 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 1.5 ttt180 -76.56 -22.43 54.32 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.457 1.098 . . . . 0.0 110.248 -179.989 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -69.95 -21.11 63.29 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.518 1.136 . . . . 0.0 110.322 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER -73.57 -21.19 60.42 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.588 1.18 . . . . 0.0 110.963 -179.995 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 1.5 mttt -119.54 56.12 0.94 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.42 1.075 . . . . 0.0 109.267 -179.961 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 56' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -162.43 -47.13 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 N-CA-C 108.02 -1.104 . . . . 0.0 108.02 179.938 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 57' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.455 0 O-C-N 124.461 1.101 . . . . 0.0 109.294 -179.98 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 110.302 -0.259 . . . . 0.0 110.302 . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 44' ' ' GLN . . . . . 0.68 ' HA ' HD12 ' A' ' 47' ' ' ILE . 1.6 mt-30 -148.22 19.28 1.09 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.404 1.065 . . . . 0.0 110.281 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 45' ' ' ILE . . . . . 0.502 ' HA ' HD12 ' A' ' 45' ' ' ILE . 1.3 tp -100.74 -15.48 7.55 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.524 1.14 . . . . 0.0 109.332 179.952 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -102.41 1.57 35.53 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.535 1.147 . . . . 0.0 109.355 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 47' ' ' ILE . . . . . 0.744 HD13 ' N ' ' A' ' 48' ' ' TRP . 0.0 OUTLIER -110.79 -20.92 5.94 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.454 1.096 . . . . 0.0 109.294 -179.961 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 48' ' ' TRP . . . . . 0.744 ' N ' HD13 ' A' ' 47' ' ' ILE . 0.0 OUTLIER -91.13 -32.15 15.95 Favored 'General case' 0 C--N 1.325 -0.49 0 N-CA-C 107.985 -1.117 . . . . 0.0 107.985 -179.946 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 49' ' ' PHE . . . . . . . . . . . . . 3.9 m-30 -70.55 -21.21 62.73 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.419 1.074 . . . . 0.0 111.006 -179.992 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 50' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -98.5 1.81 46.99 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.443 1.09 . . . . 0.0 110.341 179.963 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 51' ' ' ASN . . . . . . . . . . . . . 3.9 m-20 -110.43 -38.13 5.31 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.52 1.137 . . . . 0.0 109.281 -179.969 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -73.2 -22.4 60.46 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.442 1.089 . . . . 0.0 110.333 179.978 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 6.9 mtp180 -88.75 52.51 2.44 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.536 1.148 . . . . 0.0 110.344 179.985 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 54' ' ' MET . . . . . 0.434 ' O ' ' N ' ' A' ' 57' ' ' LYS . 0.0 OUTLIER -144.09 -44.59 0.26 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.531 1.145 . . . . 0.0 111.034 -179.921 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -40.85 -54.51 2.67 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.564 1.165 . . . . 0.0 109.258 -179.993 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 56' ' ' TRP . . . . . 0.41 ' O ' ' CG ' ' A' ' 57' ' ' LYS . 1.4 t-105 -44.19 -49.33 9.17 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.488 1.117 . . . . 0.0 108.013 179.974 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 57' ' ' LYS . . . . . 0.434 ' N ' ' O ' ' A' ' 54' ' ' MET . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.529 0 O-C-N 124.582 1.176 . . . . 0.0 109.248 -179.963 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 8.3 ptp180 . . . . . 0 N--CA 1.452 -0.372 0 N-CA-C 110.321 -0.252 . . . . 0.0 110.321 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 44' ' ' GLN . . . . . 0.717 ' O ' HD12 ' A' ' 47' ' ' ILE . 2.0 tt0 -150.45 20.78 0.83 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.511 1.132 . . . . 0.0 110.283 179.972 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 45' ' ' ILE . . . . . 0.668 ' O ' HD13 ' A' ' 45' ' ' ILE . 0.0 OUTLIER -101.05 1.03 10.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.55 1.156 . . . . 0.0 109.293 -179.959 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 2.4 pttt -111.28 -1.27 16.12 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.428 1.08 . . . . 0.0 109.356 179.968 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 47' ' ' ILE . . . . . 0.881 HD13 ' N ' ' A' ' 48' ' ' TRP . 0.0 OUTLIER -87.93 -30.44 5.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.524 1.14 . . . . 0.0 109.406 179.889 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 48' ' ' TRP . . . . . 0.881 ' N ' HD13 ' A' ' 47' ' ' ILE . 0.0 OUTLIER -85.85 -38.31 18.24 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.567 1.167 . . . . 0.0 107.963 -179.987 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 49' ' ' PHE . . . . . . . . . . . . . 3.3 m-85 -63.69 -25.96 68.44 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.503 1.127 . . . . 0.0 110.976 179.984 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 50' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -78.65 -33.02 47.48 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.481 1.113 . . . . 0.0 110.269 -179.942 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 51' ' ' ASN . . . . . . . . . . . . . 2.8 m120 -65.09 -43.15 93.08 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.485 1.116 . . . . 0.0 109.304 -179.997 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -71.53 -22.58 61.75 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.485 1.116 . . . . 0.0 110.295 179.981 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -75.98 -22.19 56.13 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.519 1.137 . . . . 0.0 110.301 179.988 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -123.98 53.98 1.36 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.518 1.136 . . . . 0.0 110.922 -179.942 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 8.0 ttmt -157.05 -45.84 0.07 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.479 1.112 . . . . 0.0 109.307 179.988 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 56' ' ' TRP . . . . . . . . . . . . . 0.3 OUTLIER -44.2 -52.96 6.97 Favored 'General case' 0 C--N 1.325 -0.481 0 N-CA-C 107.911 -1.144 . . . . 0.0 107.911 -179.957 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 57' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.467 0 O-C-N 124.545 1.153 . . . . 0.0 109.308 -179.974 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 8.4 mtm180 . . . . . 0 N--CA 1.453 -0.319 0 N-CA-C 110.291 -0.263 . . . . 0.0 110.291 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 44' ' ' GLN . . . . . 0.709 ' HA ' HD11 ' A' ' 47' ' ' ILE . 29.7 tt0 -147.06 19.77 1.25 Allowed 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.59 1.182 . . . . 0.0 110.284 179.975 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 45' ' ' ILE . . . . . 0.432 ' O ' ' CG2' ' A' ' 45' ' ' ILE . 0.7 OUTLIER -117.94 -6.13 11.51 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.509 1.13 . . . . 0.0 109.333 179.973 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 46' ' ' LYS . . . . . 0.567 ' HE2' HG23 ' A' ' 47' ' ' ILE . 0.0 OUTLIER -112.8 -1.41 14.67 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.496 1.123 . . . . 0.0 109.363 179.99 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 47' ' ' ILE . . . . . 0.888 HD12 ' N ' ' A' ' 48' ' ' TRP . 1.6 pp -111.58 -25.53 3.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.46 1.1 . . . . 0.0 109.37 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 48' ' ' TRP . . . . . 0.888 ' N ' HD12 ' A' ' 47' ' ' ILE . 0.0 OUTLIER -88.16 -30.38 19.84 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.533 1.146 . . . . 0.0 108.037 179.937 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 49' ' ' PHE . . . . . 0.628 ' CD1' ' N ' ' A' ' 50' ' ' GLN . 0.0 OUTLIER -67.76 -38.95 84.12 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.436 1.085 . . . . 0.0 110.961 -179.995 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 50' ' ' GLN . . . . . 0.628 ' N ' ' CD1' ' A' ' 49' ' ' PHE . 0.0 OUTLIER -73.89 -8.52 56.39 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.5 1.125 . . . . 0.0 110.312 -179.994 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 51' ' ' ASN . . . . . . . . . . . . . 66.2 m-20 -90.42 -41.69 11.32 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.599 1.187 . . . . 0.0 109.297 179.999 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -76.84 -21.41 55.08 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.55 1.156 . . . . 0.0 110.291 179.975 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 34.1 mtt85 -110.3 34.27 4.01 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.457 1.098 . . . . 0.0 110.295 179.973 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -113.89 -21.47 10.62 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.479 1.112 . . . . 0.0 111.064 179.942 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -113.65 46.35 1.3 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.468 1.105 . . . . 0.0 109.317 179.97 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 56' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -133.0 -49.01 0.86 Allowed 'General case' 0 C--N 1.326 -0.433 0 N-CA-C 107.977 -1.119 . . . . 0.0 107.977 179.988 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 57' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.507 0 O-C-N 124.524 1.14 . . . . 0.0 109.291 179.978 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 12.0 mtt180 . . . . . 0 N--CA 1.452 -0.364 0 N-CA-C 110.291 -0.263 . . . . 0.0 110.291 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 44' ' ' GLN . . . . . 0.623 ' HA ' HD11 ' A' ' 47' ' ' ILE . 3.6 mt-30 -156.4 28.4 0.34 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.533 1.146 . . . . 0.0 110.292 -179.973 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 45' ' ' ILE . . . . . 0.426 ' O ' ' CG2' ' A' ' 45' ' ' ILE . 0.8 OUTLIER -117.5 -6.77 11.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.548 1.155 . . . . 0.0 109.281 179.966 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -112.78 -1.52 14.66 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.487 1.117 . . . . 0.0 109.255 -179.969 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 47' ' ' ILE . . . . . 0.884 HD12 ' N ' ' A' ' 48' ' ' TRP . 1.7 pp -111.74 -25.72 3.39 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.546 1.153 . . . . 0.0 109.244 -179.971 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 48' ' ' TRP . . . . . 0.884 ' N ' HD12 ' A' ' 47' ' ' ILE . 0.0 OUTLIER -87.79 -30.57 20.15 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.519 1.137 . . . . 0.0 107.977 -179.981 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 49' ' ' PHE . . . . . 0.632 ' CD1' ' N ' ' A' ' 50' ' ' GLN . 0.1 OUTLIER -67.05 -38.52 86.0 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.491 1.119 . . . . 0.0 111.037 -179.993 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 50' ' ' GLN . . . . . 0.632 ' N ' ' CD1' ' A' ' 49' ' ' PHE . 4.3 pt20 -76.14 -24.13 54.87 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.501 1.126 . . . . 0.0 110.339 179.922 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 51' ' ' ASN . . . . . . . . . . . . . 47.7 m-20 -80.18 -30.2 38.78 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.475 1.109 . . . . 0.0 109.344 179.974 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 52' ' ' ARG . . . . . 0.457 ' O ' ' CD1' ' A' ' 56' ' ' TRP . 0.0 OUTLIER -93.6 -11.79 30.95 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.51 1.132 . . . . 0.0 110.285 -179.987 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 53' ' ' ARG . . . . . 0.43 ' O ' ' CB ' ' A' ' 54' ' ' MET . 1.7 ttm180 -105.84 63.92 0.68 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.492 1.12 . . . . 0.0 110.314 179.98 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 54' ' ' MET . . . . . 0.43 ' CB ' ' O ' ' A' ' 53' ' ' ARG . 0.0 OUTLIER 165.47 -28.82 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.56 1.163 . . . . 0.0 111.023 -179.97 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -66.32 -25.25 66.74 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.492 1.12 . . . . 0.0 109.285 -179.982 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 56' ' ' TRP . . . . . 0.457 ' CD1' ' O ' ' A' ' 52' ' ' ARG . 7.2 p-90 -126.22 61.65 1.28 Allowed 'General case' 0 C--N 1.324 -0.5 0 N-CA-C 108.023 -1.103 . . . . 0.0 108.023 -179.989 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 57' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.525 1.141 . . . . 0.0 109.293 179.981 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 20.4 mtt-85 . . . . . 0 N--CA 1.452 -0.33 0 N-CA-C 110.309 -0.256 . . . . 0.0 110.309 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 44' ' ' GLN . . . . . 0.587 ' HA ' HD11 ' A' ' 47' ' ' ILE . 13.4 pt20 -91.41 17.37 8.6 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.466 1.104 . . . . 0.0 110.287 179.985 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 45' ' ' ILE . . . . . 0.515 HD12 ' HA ' ' A' ' 45' ' ' ILE . 1.0 OUTLIER -114.46 3.0 8.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.508 1.13 . . . . 0.0 109.324 -180.0 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 13.9 pttp -122.6 -0.49 9.17 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.49 1.119 . . . . 0.0 109.296 -179.945 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 47' ' ' ILE . . . . . 0.883 HD12 ' N ' ' A' ' 48' ' ' TRP . 1.6 pp -111.94 -25.46 3.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.462 1.101 . . . . 0.0 109.275 -179.989 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 48' ' ' TRP . . . . . 0.883 ' N ' HD12 ' A' ' 47' ' ' ILE . 0.0 OUTLIER -86.9 -32.31 20.25 Favored 'General case' 0 C--N 1.325 -0.474 0 N-CA-C 107.973 -1.121 . . . . 0.0 107.973 -179.977 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 49' ' ' PHE . . . . . 0.636 ' CD1' ' N ' ' A' ' 50' ' ' GLN . 0.1 OUTLIER -64.46 -38.98 92.93 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.504 1.128 . . . . 0.0 111.054 179.978 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 50' ' ' GLN . . . . . 0.636 ' N ' ' CD1' ' A' ' 49' ' ' PHE . 0.2 OUTLIER -65.88 -36.14 82.6 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.541 1.15 . . . . 0.0 110.345 179.953 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 51' ' ' ASN . . . . . . . . . . . . . 5.2 m120 -59.51 -49.7 76.76 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.408 1.067 . . . . 0.0 109.316 -179.994 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -70.59 -21.48 62.67 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.427 1.079 . . . . 0.0 110.264 179.979 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -80.62 52.51 1.69 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.483 1.115 . . . . 0.0 110.303 -179.992 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER 49.02 32.31 3.85 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.498 1.124 . . . . 0.0 110.983 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 57.4 30.96 19.44 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.496 1.122 . . . . 0.0 109.265 -179.995 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 56' ' ' TRP . . . . . . . . . . . . . 5.1 t90 60.68 32.83 20.34 Favored 'General case' 0 C--N 1.325 -0.486 0 N-CA-C 107.958 -1.127 . . . . 0.0 107.958 179.965 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 57' ' ' LYS . . . . . . . . . . . . . 4.1 mmtt . . . . . 0 C--N 1.324 -0.523 0 O-C-N 124.482 1.114 . . . . 0.0 109.296 -179.975 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 43' ' ' ARG . . . . . 0.425 ' C ' ' N ' ' A' ' 45' ' ' ILE . 3.8 mmt180 . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 110.344 -0.243 . . . . 0.0 110.344 . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 44' ' ' GLN . . . . . 0.568 ' CA ' HD11 ' A' ' 47' ' ' ILE . 6.8 pt20 39.9 29.3 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.538 1.149 . . . . 0.0 110.305 -179.949 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 45' ' ' ILE . . . . . 0.479 ' O ' HG23 ' A' ' 45' ' ' ILE . 1.1 tp -114.26 2.08 8.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.543 1.152 . . . . 0.0 109.337 179.967 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -122.38 -0.48 9.29 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.461 1.101 . . . . 0.0 109.255 -179.971 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 47' ' ' ILE . . . . . 0.883 HD12 ' N ' ' A' ' 48' ' ' TRP . 1.6 pp -111.86 -25.54 3.46 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.54 0 O-C-N 124.502 1.127 . . . . 0.0 109.311 179.967 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 48' ' ' TRP . . . . . 0.883 ' N ' HD12 ' A' ' 47' ' ' ILE . 0.0 OUTLIER -87.08 -31.92 20.22 Favored 'General case' 0 C--N 1.326 -0.437 0 N-CA-C 108.002 -1.111 . . . . 0.0 108.002 179.999 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 49' ' ' PHE . . . . . 0.633 ' CD1' ' N ' ' A' ' 50' ' ' GLN . 0.1 OUTLIER -65.21 -39.01 92.22 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.528 1.143 . . . . 0.0 111.006 -179.962 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 50' ' ' GLN . . . . . 0.633 ' N ' ' CD1' ' A' ' 49' ' ' PHE . 0.4 OUTLIER -67.41 -33.36 75.02 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.505 1.128 . . . . 0.0 110.241 179.968 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 51' ' ' ASN . . . . . 0.437 ' ND2' ' O ' ' A' ' 47' ' ' ILE . 12.1 m-80 -61.08 -48.22 82.73 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.445 1.091 . . . . 0.0 109.294 -179.988 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -72.94 -22.27 60.74 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.529 1.143 . . . . 0.0 110.262 -179.966 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -79.09 -15.91 57.51 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.49 1.119 . . . . 0.0 110.217 -179.942 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 26.9 mtt -120.94 35.86 4.76 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.467 1.104 . . . . 0.0 111.017 -179.96 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 2.2 tttt -121.31 -46.17 2.3 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.494 1.121 . . . . 0.0 109.286 -179.977 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 56' ' ' TRP . . . . . . . . . . . . . 1.3 m0 -46.1 -53.37 10.43 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.518 1.136 . . . . 0.0 108.01 -179.992 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 57' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.562 1.164 . . . . 0.0 109.332 179.982 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.325 0 N-CA-C 110.35 -0.241 . . . . 0.0 110.35 . . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 44' ' ' GLN . . . . . 1.053 ' HA ' HD12 ' A' ' 47' ' ' ILE . 8.1 pt20 -126.28 1.72 7.07 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.441 1.088 . . . . 0.0 110.347 -179.997 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 45' ' ' ILE . . . . . 0.447 ' HA ' HD12 ' A' ' 45' ' ' ILE . 1.5 tp -96.2 -0.51 10.55 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.532 1.145 . . . . 0.0 109.276 -179.985 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -124.1 2.29 8.6 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.522 1.139 . . . . 0.0 109.337 179.984 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 47' ' ' ILE . . . . . 1.053 HD12 ' HA ' ' A' ' 44' ' ' GLN . 0.0 OUTLIER -112.08 -32.51 2.17 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.563 1.165 . . . . 0.0 109.315 179.984 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 48' ' ' TRP . . . . . 0.96 ' N ' HD13 ' A' ' 47' ' ' ILE . 0.0 OUTLIER -83.39 -27.71 29.44 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.559 1.162 . . . . 0.0 108.044 179.893 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 49' ' ' PHE . . . . . 0.555 ' CE1' ' HB3' ' A' ' 50' ' ' GLN . 0.0 OUTLIER -70.44 -39.27 74.47 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.492 1.12 . . . . 0.0 111.025 179.959 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 50' ' ' GLN . . . . . 0.555 ' HB3' ' CE1' ' A' ' 49' ' ' PHE . 0.0 OUTLIER -80.45 -14.51 58.23 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.476 1.11 . . . . 0.0 110.312 179.985 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 51' ' ' ASN . . . . . 0.443 ' ND2' ' O ' ' A' ' 47' ' ' ILE . 14.1 m-20 -86.16 -30.53 22.4 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.546 1.154 . . . . 0.0 109.289 179.972 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -93.25 -17.89 23.12 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.488 1.117 . . . . 0.0 110.273 -179.968 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -56.6 -21.62 28.1 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.541 1.151 . . . . 0.0 110.287 179.996 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -90.76 -15.48 30.1 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.511 1.132 . . . . 0.0 110.982 -179.975 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -69.08 -44.61 72.2 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.401 1.063 . . . . 0.0 109.282 -179.984 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 56' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -49.39 -43.13 44.01 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.546 1.154 . . . . 0.0 108.002 179.969 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 57' ' ' LYS . . . . . . . . . . . . . 10.4 mtmt . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.499 1.124 . . . . 0.0 109.273 179.988 . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 12.1 mtm-85 . . . . . 0 N--CA 1.452 -0.326 0 N-CA-C 110.307 -0.256 . . . . 0.0 110.307 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' A' A ' 44' ' ' GLN . . . . . 0.418 ' C ' ' N ' ' A' ' 46' ' ' LYS . 1.4 tt0 -147.62 -149.65 0.3 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.456 1.097 . . . . 0.0 110.326 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 45' ' ' ILE . . . . . 0.402 ' C ' ' O ' ' A' ' 44' ' ' GLN . 6.4 tp 39.95 31.38 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.496 1.122 . . . . 0.0 109.262 -179.975 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 46' ' ' LYS . . . . . 0.418 ' N ' ' C ' ' A' ' 44' ' ' GLN . 0.0 OUTLIER -164.04 -39.1 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.512 1.133 . . . . 0.0 109.271 179.968 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 47' ' ' ILE . . . . . 0.963 HD12 ' N ' ' A' ' 48' ' ' TRP . 2.3 pp -62.99 -32.57 56.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.518 1.136 . . . . 0.0 109.339 179.997 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 48' ' ' TRP . . . . . 0.963 ' N ' HD12 ' A' ' 47' ' ' ILE . 0.0 OUTLIER -81.26 -42.15 21.11 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.548 1.155 . . . . 0.0 108.077 179.921 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 49' ' ' PHE . . . . . . . . . . . . . 62.2 m-85 -59.42 -31.57 69.39 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.488 1.118 . . . . 0.0 111.04 179.945 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 50' ' ' GLN . . . . . 0.434 ' O ' ' CE ' ' A' ' 54' ' ' MET . 0.0 OUTLIER -91.78 7.76 40.3 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.505 1.128 . . . . 0.0 110.284 179.981 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 51' ' ' ASN . . . . . . . . . . . . . 74.2 m-20 -110.0 -36.37 5.89 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.467 1.105 . . . . 0.0 109.354 179.977 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 9.1 tpt180 -76.89 -22.27 53.67 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.496 1.122 . . . . 0.0 110.344 179.964 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -80.37 -19.64 45.91 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.452 1.095 . . . . 0.0 110.276 -179.981 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 54' ' ' MET . . . . . 0.434 ' CE ' ' O ' ' A' ' 50' ' ' GLN . 0.0 OUTLIER -51.19 -22.15 2.45 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.513 1.133 . . . . 0.0 111.011 -179.987 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -52.29 -50.77 61.52 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.433 1.083 . . . . 0.0 109.274 179.98 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 56' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -44.36 -53.94 6.3 Favored 'General case' 0 C--N 1.325 -0.466 0 N-CA-C 107.961 -1.125 . . . . 0.0 107.961 -179.959 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 57' ' ' LYS . . . . . . . . . . . . . 9.3 mttm . . . . . 0 C--N 1.324 -0.501 0 O-C-N 124.569 1.168 . . . . 0.0 109.301 -179.998 . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' A' A ' 43' ' ' ARG . . . . . 0.498 ' O ' ' CB ' ' A' ' 44' ' ' GLN . 5.0 mpt_? . . . . . 0 N--CA 1.452 -0.335 0 N-CA-C 110.256 -0.275 . . . . 0.0 110.256 . . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 44' ' ' GLN . . . . . 1.0 ' HA ' HD12 ' A' ' 47' ' ' ILE . 16.0 tt0 86.42 -13.66 0.54 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.463 1.102 . . . . 0.0 110.366 -179.98 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 1.4 tp -95.4 -2.26 10.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.517 1.136 . . . . 0.0 109.338 179.966 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 1.8 tptm -113.72 -18.63 11.82 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.473 1.108 . . . . 0.0 109.346 179.966 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 47' ' ' ILE . . . . . 1.017 HD13 ' N ' ' A' ' 48' ' ' TRP . 0.0 OUTLIER -91.71 -29.48 4.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.497 1.123 . . . . 0.0 109.246 179.989 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 48' ' ' TRP . . . . . 1.017 ' N ' HD13 ' A' ' 47' ' ' ILE . 0.0 OUTLIER -90.54 -16.48 28.74 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.447 1.092 . . . . 0.0 108.054 179.956 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 49' ' ' PHE . . . . . . . . . . . . . 0.0 OUTLIER -80.97 -35.23 32.39 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.449 1.093 . . . . 0.0 111.028 179.993 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 50' ' ' GLN . . . . . . . . . . . . . 1.1 pp0? -81.68 -17.73 46.95 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.562 1.164 . . . . 0.0 110.258 179.991 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 51' ' ' ASN . . . . . 0.436 ' ND2' ' O ' ' A' ' 47' ' ' ILE . 75.4 m-20 -81.42 -34.09 31.76 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.55 1.157 . . . . 0.0 109.337 179.985 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 3.9 tmm_? -88.36 -22.06 24.0 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.526 1.141 . . . . 0.0 110.255 -179.994 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 5.2 ttt-85 -72.54 -22.54 61.0 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.585 1.178 . . . . 0.0 110.256 -179.923 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 54' ' ' MET . . . . . 0.413 ' O ' ' N ' ' A' ' 57' ' ' LYS . 1.9 tpp -61.15 -21.85 64.14 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.514 1.134 . . . . 0.0 111.013 179.987 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -42.02 -49.8 4.66 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.461 1.101 . . . . 0.0 109.302 179.997 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 56' ' ' TRP . . . . . . . . . . . . . 7.8 m95 -45.07 -50.23 11.11 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.507 1.13 . . . . 0.0 108.015 179.972 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 57' ' ' LYS . . . . . 0.413 ' N ' ' O ' ' A' ' 54' ' ' MET . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.459 1.1 . . . . 0.0 109.392 179.962 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 110.317 -0.253 . . . . 0.0 110.317 . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 44' ' ' GLN . . . . . 0.671 ' CA ' HD11 ' A' ' 47' ' ' ILE . 12.4 mt-30 -131.83 24.18 4.65 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.521 1.138 . . . . 0.0 110.295 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 45' ' ' ILE . . . . . 0.592 HG23 ' CE1' ' A' ' 49' ' ' PHE . 4.8 mt -110.99 -18.7 7.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.52 1.138 . . . . 0.0 109.278 -179.971 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 19.2 tttt -94.92 -13.18 25.63 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.535 1.147 . . . . 0.0 109.314 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 47' ' ' ILE . . . . . 0.828 HD12 ' N ' ' A' ' 48' ' ' TRP . 1.2 pp -104.0 -13.86 8.74 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.475 1.109 . . . . 0.0 109.284 -179.964 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 48' ' ' TRP . . . . . 0.828 ' N ' HD12 ' A' ' 47' ' ' ILE . 0.0 OUTLIER -93.7 -31.62 14.36 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.546 1.154 . . . . 0.0 108.018 179.96 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 49' ' ' PHE . . . . . 0.592 ' CE1' HG23 ' A' ' 45' ' ' ILE . 3.8 m-30 -66.94 -33.56 75.85 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.53 1.144 . . . . 0.0 110.961 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 50' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -85.71 -12.04 52.18 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.505 1.128 . . . . 0.0 110.296 -179.983 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 51' ' ' ASN . . . . . . . . . . . . . 3.0 m-80 -89.55 -40.69 12.47 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.503 1.127 . . . . 0.0 109.289 -180.0 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -69.98 -22.31 63.15 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.492 1.12 . . . . 0.0 110.289 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -61.13 -18.38 57.76 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.502 1.126 . . . . 0.0 110.331 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 0.8 OUTLIER -81.91 -18.42 43.73 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.501 1.125 . . . . 0.0 110.981 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -62.8 -44.23 96.71 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.468 1.105 . . . . 0.0 109.291 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 56' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -46.11 -53.69 9.9 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.499 1.124 . . . . 0.0 107.978 -179.98 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 57' ' ' LYS . . . . . . . . . . . . . 1.8 ttpt -40.69 107.81 0.08 Allowed 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.488 1.117 . . . . 0.0 109.295 179.998 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 1.4 mtmp? . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.462 1.101 . . . . 0.0 109.302 -179.982 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 43' ' ' ARG . . . . . 0.413 ' NH1' ' HB2' ' A' ' 43' ' ' ARG . 2.4 mtm105 . . . . . 0 N--CA 1.452 -0.34 0 N-CA-C 110.336 -0.246 . . . . 0.0 110.336 . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 44' ' ' GLN . . . . . 0.59 ' CA ' HD11 ' A' ' 47' ' ' ILE . 9.2 mt-30 -149.94 24.42 0.85 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.423 1.077 . . . . 0.0 110.312 -179.977 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 1.4 mp -112.11 -15.2 10.33 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.475 1.109 . . . . 0.0 109.299 179.969 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -98.21 -9.94 24.85 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.563 1.164 . . . . 0.0 109.294 179.928 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 47' ' ' ILE . . . . . 0.803 HD12 ' N ' ' A' ' 48' ' ' TRP . 1.2 pp -103.66 -14.99 8.29 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.448 1.092 . . . . 0.0 109.276 -179.992 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 48' ' ' TRP . . . . . 0.803 ' N ' HD12 ' A' ' 47' ' ' ILE . 0.0 OUTLIER -90.04 -38.62 13.47 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.526 1.141 . . . . 0.0 108.007 -179.968 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 49' ' ' PHE . . . . . . . . . . . . . 8.0 m-30 -60.69 -34.12 73.88 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.556 1.16 . . . . 0.0 110.982 179.973 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 50' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -71.78 -33.23 68.43 Favored 'General case' 0 C--N 1.324 -0.533 0 O-C-N 124.551 1.157 . . . . 0.0 110.333 -179.973 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 51' ' ' ASN . . . . . . . . . . . . . 5.7 m120 -68.98 -50.7 46.69 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.519 1.137 . . . . 0.0 109.252 179.976 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -70.97 -7.35 45.51 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.515 1.135 . . . . 0.0 110.343 179.988 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 2.3 ttt180 -79.98 -20.45 45.48 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.421 1.075 . . . . 0.0 110.236 -179.948 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 1.2 mtt -117.73 29.73 7.67 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.433 1.083 . . . . 0.0 111.056 179.995 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -125.34 -44.59 1.86 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.488 1.118 . . . . 0.0 109.335 179.967 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 56' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -51.08 -49.76 60.04 Favored 'General case' 0 C--N 1.324 -0.516 0 N-CA-C 107.95 -1.13 . . . . 0.0 107.95 -179.994 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 57' ' ' LYS . . . . . . . . . . . . . 1.5 tptt -91.09 -55.01 3.7 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.465 1.103 . . . . 0.0 109.282 -179.933 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 17.4 pttt . . . . . 0 C--N 1.326 -0.438 0 O-C-N 124.463 1.102 . . . . 0.0 109.276 179.986 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 6.6 mtp180 . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 110.285 -0.265 . . . . 0.0 110.285 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 44' ' ' GLN . . . . . 0.607 ' HA ' HD11 ' A' ' 47' ' ' ILE . 2.7 tt0 -127.24 11.25 6.94 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.461 1.101 . . . . 0.0 110.329 179.98 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 45' ' ' ILE . . . . . 0.57 HG23 ' CZ ' ' A' ' 49' ' ' PHE . 1.4 mp -107.77 -16.82 8.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.504 1.128 . . . . 0.0 109.309 179.989 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 5.8 mmtp -94.38 -16.98 22.98 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.447 1.092 . . . . 0.0 109.347 179.948 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 47' ' ' ILE . . . . . 0.761 HD12 ' N ' ' A' ' 48' ' ' TRP . 1.0 OUTLIER -99.24 -9.7 8.9 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.569 1.168 . . . . 0.0 109.273 179.989 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 48' ' ' TRP . . . . . 0.761 ' N ' HD12 ' A' ' 47' ' ' ILE . 0.0 OUTLIER -94.77 -36.31 11.75 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.523 1.139 . . . . 0.0 108.029 -179.978 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 49' ' ' PHE . . . . . 0.57 ' CZ ' HG23 ' A' ' 45' ' ' ILE . 7.8 m-30 -64.15 -33.07 74.94 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.51 1.131 . . . . 0.0 111.022 179.944 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 50' ' ' GLN . . . . . . . . . . . . . 0.1 OUTLIER -84.33 -3.61 58.37 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.522 1.139 . . . . 0.0 110.323 179.971 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 51' ' ' ASN . . . . . . . . . . . . . 2.5 m120 -93.32 -44.01 8.51 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.503 1.127 . . . . 0.0 109.269 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -75.3 -16.55 60.42 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.507 1.129 . . . . 0.0 110.315 -179.973 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 2.6 ttp180 -92.72 20.48 6.42 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.486 1.116 . . . . 0.0 110.348 179.966 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -113.56 -22.47 10.28 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.477 1.111 . . . . 0.0 111.04 179.979 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -58.77 -53.69 55.5 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.489 1.118 . . . . 0.0 109.313 -179.993 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 56' ' ' TRP . . . . . . . . . . . . . 50.9 m95 -104.31 71.74 1.03 Allowed 'General case' 0 C--N 1.325 -0.464 0 N-CA-C 107.951 -1.129 . . . . 0.0 107.951 180.0 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 57' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -52.05 -27.84 15.18 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.524 1.14 . . . . 0.0 109.338 179.9 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 13.7 mtmm . . . . . 0 C--N 1.324 -0.52 0 O-C-N 124.532 1.145 . . . . 0.0 109.294 179.992 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.452 -0.344 0 N-CA-C 110.33 -0.248 . . . . 0.0 110.33 . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 44' ' ' GLN . . . . . 0.654 ' HA ' HD11 ' A' ' 47' ' ' ILE . 30.3 mt-30 -97.18 21.12 10.33 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.553 1.158 . . . . 0.0 110.335 179.964 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 45' ' ' ILE . . . . . 0.505 HD13 ' C ' ' A' ' 45' ' ' ILE . 0.0 OUTLIER -112.21 -15.06 10.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.467 1.105 . . . . 0.0 109.288 179.97 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -98.63 -11.79 21.74 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.548 1.155 . . . . 0.0 109.314 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 47' ' ' ILE . . . . . 0.812 HD12 ' N ' ' A' ' 48' ' ' TRP . 1.2 pp -104.13 -14.74 8.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.492 1.12 . . . . 0.0 109.285 179.993 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 48' ' ' TRP . . . . . 0.812 ' N ' HD12 ' A' ' 47' ' ' ILE . 0.0 OUTLIER -92.96 -32.07 14.68 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.572 1.17 . . . . 0.0 107.952 -179.95 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 49' ' ' PHE . . . . . 0.48 ' CE1' HG12 ' A' ' 45' ' ' ILE . 6.2 m-30 -66.04 -33.75 76.51 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.538 1.149 . . . . 0.0 110.919 -179.953 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 50' ' ' GLN . . . . . . . . . . . . . 5.4 tt0 -81.5 -31.64 32.78 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.551 1.157 . . . . 0.0 110.27 -179.947 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 51' ' ' ASN . . . . . 0.412 ' ND2' ' O ' ' A' ' 47' ' ' ILE . 44.9 m-20 -73.19 -33.53 65.47 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.484 1.115 . . . . 0.0 109.285 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -76.96 -21.34 54.93 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.474 1.109 . . . . 0.0 110.275 -179.952 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 53' ' ' ARG . . . . . 0.501 ' O ' ' CB ' ' A' ' 54' ' ' MET . 11.1 mtp180 -115.0 68.36 0.7 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.535 1.147 . . . . 0.0 110.272 -179.959 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 54' ' ' MET . . . . . 0.501 ' CB ' ' O ' ' A' ' 53' ' ' ARG . 0.0 OUTLIER 161.05 -26.36 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.505 1.128 . . . . 0.0 110.972 179.971 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 55' ' ' LYS . . . . . 0.4 ' HE2' ' CZ2' ' A' ' 56' ' ' TRP . 1.3 ttpm? -71.24 -34.94 71.23 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.506 1.129 . . . . 0.0 109.289 -179.973 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 56' ' ' TRP . . . . . 0.4 ' CZ2' ' HE2' ' A' ' 55' ' ' LYS . 33.9 m95 -114.59 66.43 0.68 Allowed 'General case' 0 C--N 1.325 -0.459 0 N-CA-C 108.021 -1.103 . . . . 0.0 108.021 179.996 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 57' ' ' LYS . . . . . . . . . . . . . 19.7 tttt -158.73 95.2 1.29 Allowed 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.572 1.17 . . . . 0.0 109.232 -179.984 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 8.7 mmtt . . . . . 0 C--N 1.326 -0.438 0 O-C-N 124.552 1.158 . . . . 0.0 109.376 179.954 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 43' ' ' ARG . . . . . 0.41 ' C ' ' CG ' ' A' ' 44' ' ' GLN . 2.2 ttt180 . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 110.329 -0.249 . . . . 0.0 110.329 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 44' ' ' GLN . . . . . 0.696 ' O ' HD11 ' A' ' 47' ' ' ILE . 3.3 pt20 39.26 37.27 0.24 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.467 1.104 . . . . 0.0 110.305 -179.979 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 45' ' ' ILE . . . . . 0.462 HD13 ' C ' ' A' ' 45' ' ' ILE . 0.0 OUTLIER -116.27 -7.88 12.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.509 1.131 . . . . 0.0 109.331 -179.981 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -112.26 10.08 20.02 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.523 1.14 . . . . 0.0 109.303 -180.0 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 47' ' ' ILE . . . . . 0.759 HD12 ' N ' ' A' ' 48' ' ' TRP . 1.3 pp -110.44 -25.5 3.53 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.444 0 O-C-N 124.507 1.129 . . . . 0.0 109.268 179.96 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 48' ' ' TRP . . . . . 0.759 ' N ' HD12 ' A' ' 47' ' ' ILE . 0.0 OUTLIER -85.83 -32.1 21.92 Favored 'General case' 0 C--N 1.325 -0.49 0 N-CA-C 108.01 -1.107 . . . . 0.0 108.01 179.97 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 49' ' ' PHE . . . . . . . . . . . . . 4.8 m-30 -64.61 -30.36 71.39 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.455 1.097 . . . . 0.0 111.032 -179.982 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 50' ' ' GLN . . . . . . . . . . . . . 1.2 tt0 -68.68 -35.6 77.43 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.498 1.123 . . . . 0.0 110.272 179.968 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 51' ' ' ASN . . . . . . . . . . . . . 18.1 m-20 -76.59 -34.55 58.41 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.551 1.157 . . . . 0.0 109.249 -179.974 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -95.72 12.67 29.07 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.436 1.085 . . . . 0.0 110.326 179.981 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 53' ' ' ARG . . . . . 0.432 ' O ' ' N ' ' A' ' 56' ' ' TRP . 0.0 OUTLIER -80.24 52.96 1.67 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.553 1.158 . . . . 0.0 110.274 179.98 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 54' ' ' MET . . . . . 0.431 ' O ' ' N ' ' A' ' 57' ' ' LYS . 6.6 ttt 38.71 58.23 1.73 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.43 1.081 . . . . 0.0 111.01 -179.958 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 47.95 43.16 17.47 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.445 1.09 . . . . 0.0 109.342 -179.957 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 56' ' ' TRP . . . . . 0.432 ' N ' ' O ' ' A' ' 53' ' ' ARG . 13.9 m95 65.13 35.59 7.81 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.496 1.123 . . . . 0.0 108.038 179.996 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 57' ' ' LYS . . . . . 0.431 ' N ' ' O ' ' A' ' 54' ' ' MET . 0.0 OUTLIER 42.97 68.84 0.45 Allowed 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.455 1.097 . . . . 0.0 109.3 -179.987 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 7.2 mttp . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.5 1.125 . . . . 0.0 109.298 179.996 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.359 0 N-CA-C 110.348 -0.242 . . . . 0.0 110.348 . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 44' ' ' GLN . . . . . 0.739 ' CA ' HD11 ' A' ' 47' ' ' ILE . 3.7 mt-30 -101.03 34.63 2.45 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.469 1.106 . . . . 0.0 110.305 179.958 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 45' ' ' ILE . . . . . 0.608 HG23 ' CZ ' ' A' ' 49' ' ' PHE . 5.7 mt -111.14 -23.6 4.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.442 1.089 . . . . 0.0 109.289 -179.982 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 24.8 pttt -90.24 -20.21 23.26 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.496 1.123 . . . . 0.0 109.321 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 47' ' ' ILE . . . . . 0.739 HD11 ' CA ' ' A' ' 44' ' ' GLN . 0.9 OUTLIER -94.85 -7.74 9.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.577 1.173 . . . . 0.0 109.262 -179.961 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 48' ' ' TRP . . . . . 0.722 ' N ' HD12 ' A' ' 47' ' ' ILE . 0.0 OUTLIER -90.48 -46.49 8.3 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.503 1.127 . . . . 0.0 108.01 -179.98 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 49' ' ' PHE . . . . . 0.608 ' CZ ' HG23 ' A' ' 45' ' ' ILE . 22.3 m-85 -55.63 -37.54 68.33 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.537 1.148 . . . . 0.0 110.958 -179.981 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 50' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -82.64 -11.64 58.23 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.489 1.118 . . . . 0.0 110.262 -179.937 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 51' ' ' ASN . . . . . . . . . . . . . 14.9 m-20 -85.5 -37.52 19.61 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.474 1.109 . . . . 0.0 109.378 179.919 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -78.21 -22.14 48.97 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.472 1.108 . . . . 0.0 110.343 179.978 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 33.5 mtt-85 -63.66 -21.4 66.36 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.484 1.115 . . . . 0.0 110.32 -179.98 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 5.7 ttm -71.73 -22.47 61.62 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.538 1.149 . . . . 0.0 110.921 -179.937 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -82.77 -32.93 27.52 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.548 1.155 . . . . 0.0 109.317 179.947 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 56' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -48.55 -57.05 6.75 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.501 1.126 . . . . 0.0 108.039 179.939 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 57' ' ' LYS . . . . . . . . . . . . . 1.5 ptmt -70.92 -32.05 68.86 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.567 1.167 . . . . 0.0 109.335 179.961 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER . . . . . 0 C--N 1.326 -0.434 0 O-C-N 124.425 1.078 . . . . 0.0 109.352 -179.987 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 1.7 mtt180 . . . . . 0 N--CA 1.452 -0.352 0 N-CA-C 110.352 -0.24 . . . . 0.0 110.352 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 44' ' ' GLN . . . . . 0.66 ' CA ' HD11 ' A' ' 47' ' ' ILE . 0.1 OUTLIER 52.56 20.7 1.57 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.484 1.115 . . . . 0.0 110.22 179.9 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 45' ' ' ILE . . . . . 0.52 HG13 ' CZ ' ' A' ' 49' ' ' PHE . 1.1 tp -108.33 -13.84 10.16 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.542 1.151 . . . . 0.0 109.277 -179.95 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -99.5 -14.9 18.87 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.522 1.139 . . . . 0.0 109.28 -179.977 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 47' ' ' ILE . . . . . 0.805 HD12 ' N ' ' A' ' 48' ' ' TRP . 1.1 pp -101.43 -12.73 8.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.52 1.138 . . . . 0.0 109.28 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 48' ' ' TRP . . . . . 0.805 ' N ' HD12 ' A' ' 47' ' ' ILE . 0.0 OUTLIER -91.49 -39.26 12.04 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.514 1.134 . . . . 0.0 107.984 -179.993 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 49' ' ' PHE . . . . . 0.52 ' CZ ' HG13 ' A' ' 45' ' ' ILE . 12.4 m-30 -60.33 -34.48 73.88 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.513 1.133 . . . . 0.0 110.954 -179.917 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 50' ' ' GLN . . . . . . . . . . . . . 0.6 OUTLIER -73.38 -34.36 65.51 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.494 1.121 . . . . 0.0 110.358 179.979 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 51' ' ' ASN . . . . . 0.439 ' ND2' ' O ' ' A' ' 47' ' ' ILE . 1.9 m-80 -61.25 -38.32 86.27 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.442 1.089 . . . . 0.0 109.367 179.919 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -81.21 -22.17 39.02 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.558 1.161 . . . . 0.0 110.336 179.956 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -73.98 -16.5 61.07 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.367 1.042 . . . . 0.0 110.302 179.978 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -84.02 -19.95 33.61 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.5 1.125 . . . . 0.0 111.003 -179.943 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -63.18 -45.84 89.88 Favored 'General case' 0 C--N 1.326 -0.435 0 O-C-N 124.426 1.079 . . . . 0.0 109.271 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 56' ' ' TRP . . . . . . . . . . . . . 3.4 m0 -49.66 -50.41 43.49 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.553 1.158 . . . . 0.0 108.057 -179.95 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 57' ' ' LYS . . . . . . . . . . . . . 1.1 pptp? -124.81 103.8 8.27 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.518 1.136 . . . . 0.0 109.346 179.921 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.499 1.124 . . . . 0.0 109.298 -179.969 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 110.245 -0.28 . . . . 0.0 110.245 . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 44' ' ' GLN . . . . . 0.964 ' HA ' HD12 ' A' ' 47' ' ' ILE . 1.7 tt0 64.43 11.97 6.95 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.481 1.113 . . . . 0.0 110.332 -179.998 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 5.9 mt -107.32 -19.98 6.36 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.424 1.077 . . . . 0.0 109.337 179.974 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 4.4 mmtt -100.13 -20.72 15.85 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.519 1.137 . . . . 0.0 109.278 -179.966 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 47' ' ' ILE . . . . . 0.964 HD12 ' HA ' ' A' ' 44' ' ' GLN . 0.0 OUTLIER -85.39 -10.11 11.38 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.425 0 O-C-N 124.504 1.127 . . . . 0.0 109.259 -179.999 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 48' ' ' TRP . . . . . 0.828 ' N ' HD13 ' A' ' 47' ' ' ILE . 0.0 OUTLIER -93.36 -39.26 11.04 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.502 1.126 . . . . 0.0 107.962 -179.925 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 49' ' ' PHE . . . . . . . . . . . . . 13.3 m-30 -61.44 -29.35 69.9 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.503 1.127 . . . . 0.0 111.032 -179.99 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 50' ' ' GLN . . . . . 0.438 ' NE2' ' HA ' ' A' ' 47' ' ' ILE . 3.1 pt20 -79.23 -24.39 43.09 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.547 1.155 . . . . 0.0 110.245 179.999 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 51' ' ' ASN . . . . . . . . . . . . . 25.0 m-20 -83.31 -39.62 20.56 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.501 1.126 . . . . 0.0 109.321 179.959 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 52' ' ' ARG . . . . . 0.475 ' HG2' ' CD1' ' A' ' 56' ' ' TRP . 4.0 ttp180 -72.02 -11.57 60.83 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.573 1.171 . . . . 0.0 110.289 -179.958 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 53' ' ' ARG . . . . . 0.498 ' O ' ' CB ' ' A' ' 54' ' ' MET . 0.0 OUTLIER -92.11 57.63 3.13 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.492 1.12 . . . . 0.0 110.265 -179.963 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 54' ' ' MET . . . . . 0.498 ' CB ' ' O ' ' A' ' 53' ' ' ARG . 2.8 mtp 161.0 -26.27 0.0 OUTLIER 'General case' 0 C--N 1.327 -0.413 0 O-C-N 124.443 1.089 . . . . 0.0 110.968 179.957 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -79.35 -28.51 42.03 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.492 1.12 . . . . 0.0 109.305 -179.991 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 56' ' ' TRP . . . . . 0.475 ' CD1' ' HG2' ' A' ' 52' ' ' ARG . 1.0 OUTLIER -52.84 -56.93 12.15 Favored 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 107.981 -1.118 . . . . 0.0 107.981 -179.978 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 57' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -73.51 132.34 42.78 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.519 1.137 . . . . 0.0 109.339 179.971 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.479 0 O-C-N 124.536 1.147 . . . . 0.0 109.335 -179.977 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.452 -0.34 0 N-CA-C 110.311 -0.255 . . . . 0.0 110.311 . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 44' ' ' GLN . . . . . 0.956 ' HA ' HD12 ' A' ' 47' ' ' ILE . 38.8 mt-30 -96.74 34.01 1.76 Allowed 'General case' 0 C--N 1.323 -0.545 0 O-C-N 124.541 1.15 . . . . 0.0 110.316 -179.99 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 45' ' ' ILE . . . . . 0.402 HD13 ' HA ' ' A' ' 45' ' ' ILE . 20.0 mm -108.37 -24.56 3.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.452 1.095 . . . . 0.0 109.281 -179.928 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -97.39 -23.02 16.28 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.53 1.144 . . . . 0.0 109.306 -179.97 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 47' ' ' ILE . . . . . 0.956 HD12 ' HA ' ' A' ' 44' ' ' GLN . 0.0 OUTLIER -85.07 -6.9 10.73 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.43 0 O-C-N 124.447 1.092 . . . . 0.0 109.307 179.981 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 48' ' ' TRP . . . . . 0.847 ' N ' HD13 ' A' ' 47' ' ' ILE . 0.0 OUTLIER -96.25 -37.91 10.34 Favored 'General case' 0 C--N 1.325 -0.469 0 N-CA-C 107.976 -1.12 . . . . 0.0 107.976 -179.986 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 49' ' ' PHE . . . . . . . . . . . . . 10.1 m-30 -63.21 -29.99 71.22 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.42 1.075 . . . . 0.0 111.056 179.972 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 50' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -81.29 -12.94 58.93 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.467 1.104 . . . . 0.0 110.334 179.984 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 51' ' ' ASN . . . . . . . . . . . . . 3.7 m120 -86.56 -45.7 10.82 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.537 1.148 . . . . 0.0 109.309 179.979 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 3.1 mtt85 -65.61 -21.81 66.61 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.465 1.103 . . . . 0.0 110.334 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -56.09 -19.5 13.38 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.577 1.173 . . . . 0.0 110.267 -179.957 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -90.09 -18.29 26.15 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.464 1.102 . . . . 0.0 110.954 -179.975 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER -62.25 -40.75 97.23 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.436 1.085 . . . . 0.0 109.331 179.993 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 56' ' ' TRP . . . . . . . . . . . . . 0.6 OUTLIER -49.35 -53.25 23.25 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.47 1.106 . . . . 0.0 108.033 179.948 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 57' ' ' LYS . . . . . . . . . . . . . 7.3 ptmt -86.83 175.5 8.18 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.451 1.095 . . . . 0.0 109.271 -179.987 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.451 0 O-C-N 124.519 1.137 . . . . 0.0 109.364 179.934 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 69.7 mtt180 . . . . . 0 N--CA 1.453 -0.316 0 N-CA-C 110.326 -0.25 . . . . 0.0 110.326 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 44' ' ' GLN . . . . . 0.414 ' HA ' HG23 ' A' ' 47' ' ' ILE . 15.0 pt20 -92.03 1.97 56.86 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.479 1.112 . . . . 0.0 110.319 179.956 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 45' ' ' ILE . . . . . 0.632 ' O ' HG23 ' A' ' 45' ' ' ILE . 1.3 tp -100.03 17.16 3.49 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.561 1.163 . . . . 0.0 109.324 179.951 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 1.0 OUTLIER -138.42 13.7 2.78 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.491 1.119 . . . . 0.0 109.256 -179.993 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 47' ' ' ILE . . . . . 0.936 HD13 ' N ' ' A' ' 48' ' ' TRP . 0.0 OUTLIER -112.48 -32.63 2.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.473 1.108 . . . . 0.0 109.295 179.988 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 48' ' ' TRP . . . . . 0.936 ' N ' HD13 ' A' ' 47' ' ' ILE . 0.0 OUTLIER -83.16 -35.14 25.77 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.483 1.114 . . . . 0.0 108.05 179.972 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 49' ' ' PHE . . . . . . . . . . . . . 3.9 m-85 -65.37 -29.38 70.1 Favored 'General case' 0 C--N 1.326 -0.416 0 O-C-N 124.467 1.104 . . . . 0.0 111.023 -179.977 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 50' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -74.6 -22.51 58.92 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.495 1.122 . . . . 0.0 110.361 179.912 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 51' ' ' ASN . . . . . . . . . . . . . 18.1 m-20 -82.05 -45.09 15.75 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.448 1.092 . . . . 0.0 109.284 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 3.1 ttm180 -60.74 -22.21 63.78 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.467 1.104 . . . . 0.0 110.246 -179.964 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -53.82 -20.94 6.47 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.433 1.083 . . . . 0.0 110.257 -179.929 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 1.3 ttm -84.65 -20.22 31.65 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.512 1.132 . . . . 0.0 111.01 179.951 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 13.8 tttt -51.94 -48.17 64.38 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.5 1.125 . . . . 0.0 109.315 179.995 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 56' ' ' TRP . . . . . . . . . . . . . 10.9 m95 -48.87 -49.16 40.83 Favored 'General case' 0 C--N 1.325 -0.458 0 N-CA-C 107.974 -1.121 . . . . 0.0 107.974 179.986 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 57' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -46.37 109.95 0.23 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.492 1.12 . . . . 0.0 109.324 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 3.0 mtpt . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.494 1.121 . . . . 0.0 109.333 179.964 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.342 0 N-CA-C 110.343 -0.243 . . . . 0.0 110.343 . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 44' ' ' GLN . . . . . 0.626 ' HA ' HD12 ' A' ' 47' ' ' ILE . 0.0 OUTLIER 174.59 -34.05 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.484 1.115 . . . . 0.0 110.287 -179.994 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 45' ' ' ILE . . . . . 0.594 ' O ' ' CD1' ' A' ' 49' ' ' PHE . 1.3 tp -96.92 -4.69 9.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.459 1.1 . . . . 0.0 109.324 180.0 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 5.3 tttp -113.91 -11.92 12.74 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.539 1.149 . . . . 0.0 109.304 -179.988 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 47' ' ' ILE . . . . . 0.931 HD13 ' N ' ' A' ' 48' ' ' TRP . 0.0 OUTLIER -88.69 -19.61 7.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.527 1.142 . . . . 0.0 109.381 179.896 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 48' ' ' TRP . . . . . 0.931 ' N ' HD13 ' A' ' 47' ' ' ILE . 0.0 OUTLIER -90.48 -33.81 15.82 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.581 1.176 . . . . 0.0 107.974 179.987 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 49' ' ' PHE . . . . . 0.594 ' CD1' ' O ' ' A' ' 45' ' ' ILE . 3.7 m-85 -65.83 -28.14 68.77 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.453 1.096 . . . . 0.0 111.054 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 50' ' ' GLN . . . . . . . . . . . . . 2.4 tt0 -77.02 -35.43 56.97 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.494 1.122 . . . . 0.0 110.243 -179.99 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 51' ' ' ASN . . . . . . . . . . . . . 2.7 m120 -63.49 -38.86 92.76 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.471 1.107 . . . . 0.0 109.271 -179.917 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 1.5 ttt180 -76.56 -22.43 54.32 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.457 1.098 . . . . 0.0 110.248 -179.989 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -69.95 -21.11 63.29 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.518 1.136 . . . . 0.0 110.322 -179.988 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 0.3 OUTLIER -73.57 -21.19 60.42 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.588 1.18 . . . . 0.0 110.963 -179.995 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 1.5 mttt -119.54 56.12 0.94 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.42 1.075 . . . . 0.0 109.267 -179.961 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 56' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -162.43 -47.13 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 N-CA-C 108.02 -1.104 . . . . 0.0 108.02 179.938 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 57' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -54.82 159.04 2.42 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.461 1.101 . . . . 0.0 109.294 -179.98 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.531 1.144 . . . . 0.0 109.291 179.947 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 110.302 -0.259 . . . . 0.0 110.302 . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 44' ' ' GLN . . . . . 0.68 ' HA ' HD12 ' A' ' 47' ' ' ILE . 1.6 mt-30 -148.22 19.28 1.09 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.404 1.065 . . . . 0.0 110.281 -179.991 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 45' ' ' ILE . . . . . 0.502 ' HA ' HD12 ' A' ' 45' ' ' ILE . 1.3 tp -100.74 -15.48 7.55 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.524 1.14 . . . . 0.0 109.332 179.952 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER -102.41 1.57 35.53 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.535 1.147 . . . . 0.0 109.355 179.989 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 47' ' ' ILE . . . . . 0.744 HD13 ' N ' ' A' ' 48' ' ' TRP . 0.0 OUTLIER -110.79 -20.92 5.94 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.454 1.096 . . . . 0.0 109.294 -179.961 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 48' ' ' TRP . . . . . 0.744 ' N ' HD13 ' A' ' 47' ' ' ILE . 0.0 OUTLIER -91.13 -32.15 15.95 Favored 'General case' 0 C--N 1.325 -0.49 0 N-CA-C 107.985 -1.117 . . . . 0.0 107.985 -179.946 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 49' ' ' PHE . . . . . . . . . . . . . 3.9 m-30 -70.55 -21.21 62.73 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.419 1.074 . . . . 0.0 111.006 -179.992 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 50' ' ' GLN . . . . . . . . . . . . . 1.0 OUTLIER -98.5 1.81 46.99 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.443 1.09 . . . . 0.0 110.341 179.963 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 51' ' ' ASN . . . . . . . . . . . . . 3.9 m-20 -110.43 -38.13 5.31 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.52 1.137 . . . . 0.0 109.281 -179.969 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -73.2 -22.4 60.46 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.442 1.089 . . . . 0.0 110.333 179.978 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 6.9 mtp180 -88.75 52.51 2.44 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.536 1.148 . . . . 0.0 110.344 179.985 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 54' ' ' MET . . . . . 0.434 ' O ' ' N ' ' A' ' 57' ' ' LYS . 0.0 OUTLIER -144.09 -44.59 0.26 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.531 1.145 . . . . 0.0 111.034 -179.921 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 0.7 OUTLIER -40.85 -54.51 2.67 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.564 1.165 . . . . 0.0 109.258 -179.993 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 56' ' ' TRP . . . . . 0.41 ' O ' ' CG ' ' A' ' 57' ' ' LYS . 1.4 t-105 -44.19 -49.33 9.17 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.488 1.117 . . . . 0.0 108.013 179.974 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 57' ' ' LYS . . . . . 0.434 ' N ' ' O ' ' A' ' 54' ' ' MET . 0.0 OUTLIER 47.61 -162.39 0.03 OUTLIER 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.582 1.176 . . . . 0.0 109.248 -179.963 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.529 1.143 . . . . 0.0 109.353 179.99 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 8.3 ptp180 . . . . . 0 N--CA 1.452 -0.372 0 N-CA-C 110.321 -0.252 . . . . 0.0 110.321 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 44' ' ' GLN . . . . . 0.717 ' O ' HD12 ' A' ' 47' ' ' ILE . 2.0 tt0 -150.45 20.78 0.83 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.511 1.132 . . . . 0.0 110.283 179.972 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 45' ' ' ILE . . . . . 0.668 ' O ' HD13 ' A' ' 45' ' ' ILE . 0.0 OUTLIER -101.05 1.03 10.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.55 1.156 . . . . 0.0 109.293 -179.959 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 2.4 pttt -111.28 -1.27 16.12 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.428 1.08 . . . . 0.0 109.356 179.968 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 47' ' ' ILE . . . . . 0.881 HD13 ' N ' ' A' ' 48' ' ' TRP . 0.0 OUTLIER -87.93 -30.44 5.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.524 1.14 . . . . 0.0 109.406 179.889 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 48' ' ' TRP . . . . . 0.881 ' N ' HD13 ' A' ' 47' ' ' ILE . 0.0 OUTLIER -85.85 -38.31 18.24 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.567 1.167 . . . . 0.0 107.963 -179.987 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 49' ' ' PHE . . . . . . . . . . . . . 3.3 m-85 -63.69 -25.96 68.44 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.503 1.127 . . . . 0.0 110.976 179.984 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 50' ' ' GLN . . . . . . . . . . . . . 0.9 OUTLIER -78.65 -33.02 47.48 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.481 1.113 . . . . 0.0 110.269 -179.942 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 51' ' ' ASN . . . . . . . . . . . . . 2.8 m120 -65.09 -43.15 93.08 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.485 1.116 . . . . 0.0 109.304 -179.997 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -71.53 -22.58 61.75 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.485 1.116 . . . . 0.0 110.295 179.981 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -75.98 -22.19 56.13 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.519 1.137 . . . . 0.0 110.301 179.988 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -123.98 53.98 1.36 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.518 1.136 . . . . 0.0 110.922 -179.942 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 8.0 ttmt -157.05 -45.84 0.07 Allowed 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.479 1.112 . . . . 0.0 109.307 179.988 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 56' ' ' TRP . . . . . . . . . . . . . 0.3 OUTLIER -44.2 -52.96 6.97 Favored 'General case' 0 C--N 1.325 -0.481 0 N-CA-C 107.911 -1.144 . . . . 0.0 107.911 -179.957 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 57' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -42.39 131.61 3.67 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.545 1.153 . . . . 0.0 109.308 -179.974 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 14.8 tptm . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.61 1.194 . . . . 0.0 109.291 179.986 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 8.4 mtm180 . . . . . 0 N--CA 1.453 -0.319 0 N-CA-C 110.291 -0.263 . . . . 0.0 110.291 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 44' ' ' GLN . . . . . 0.709 ' HA ' HD11 ' A' ' 47' ' ' ILE . 29.7 tt0 -147.06 19.77 1.25 Allowed 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.59 1.182 . . . . 0.0 110.284 179.975 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 45' ' ' ILE . . . . . 0.432 ' O ' ' CG2' ' A' ' 45' ' ' ILE . 0.7 OUTLIER -117.94 -6.13 11.51 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.509 1.13 . . . . 0.0 109.333 179.973 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 46' ' ' LYS . . . . . 0.567 ' HE2' HG23 ' A' ' 47' ' ' ILE . 0.0 OUTLIER -112.8 -1.41 14.67 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.496 1.123 . . . . 0.0 109.363 179.99 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 47' ' ' ILE . . . . . 0.888 HD12 ' N ' ' A' ' 48' ' ' TRP . 1.6 pp -111.58 -25.53 3.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.46 1.1 . . . . 0.0 109.37 179.986 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 48' ' ' TRP . . . . . 0.888 ' N ' HD12 ' A' ' 47' ' ' ILE . 0.0 OUTLIER -88.16 -30.38 19.84 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.533 1.146 . . . . 0.0 108.037 179.937 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 49' ' ' PHE . . . . . 0.628 ' CD1' ' N ' ' A' ' 50' ' ' GLN . 0.0 OUTLIER -67.76 -38.95 84.12 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.436 1.085 . . . . 0.0 110.961 -179.995 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 50' ' ' GLN . . . . . 0.628 ' N ' ' CD1' ' A' ' 49' ' ' PHE . 0.0 OUTLIER -73.89 -8.52 56.39 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.5 1.125 . . . . 0.0 110.312 -179.994 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 51' ' ' ASN . . . . . . . . . . . . . 66.2 m-20 -90.42 -41.69 11.32 Favored 'General case' 0 C--N 1.324 -0.539 0 O-C-N 124.599 1.187 . . . . 0.0 109.297 179.999 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -76.84 -21.41 55.08 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.55 1.156 . . . . 0.0 110.291 179.975 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 34.1 mtt85 -110.3 34.27 4.01 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.457 1.098 . . . . 0.0 110.295 179.973 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -113.89 -21.47 10.62 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.479 1.112 . . . . 0.0 111.064 179.942 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -113.65 46.35 1.3 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.468 1.105 . . . . 0.0 109.317 179.97 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 56' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -133.0 -49.01 0.86 Allowed 'General case' 0 C--N 1.326 -0.433 0 N-CA-C 107.977 -1.119 . . . . 0.0 107.977 179.988 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 57' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -110.13 108.09 18.14 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.524 1.14 . . . . 0.0 109.291 179.978 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 12.5 mttt . . . . . 0 C--N 1.325 -0.466 0 O-C-N 124.495 1.122 . . . . 0.0 109.266 179.973 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 12.0 mtt180 . . . . . 0 N--CA 1.452 -0.364 0 N-CA-C 110.291 -0.263 . . . . 0.0 110.291 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 44' ' ' GLN . . . . . 0.623 ' HA ' HD11 ' A' ' 47' ' ' ILE . 3.6 mt-30 -156.4 28.4 0.34 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.533 1.146 . . . . 0.0 110.292 -179.973 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 45' ' ' ILE . . . . . 0.426 ' O ' ' CG2' ' A' ' 45' ' ' ILE . 0.8 OUTLIER -117.5 -6.77 11.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.548 1.155 . . . . 0.0 109.281 179.966 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -112.78 -1.52 14.66 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.487 1.117 . . . . 0.0 109.255 -179.969 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 47' ' ' ILE . . . . . 0.884 HD12 ' N ' ' A' ' 48' ' ' TRP . 1.7 pp -111.74 -25.72 3.39 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.546 1.153 . . . . 0.0 109.244 -179.971 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 48' ' ' TRP . . . . . 0.884 ' N ' HD12 ' A' ' 47' ' ' ILE . 0.0 OUTLIER -87.79 -30.57 20.15 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.519 1.137 . . . . 0.0 107.977 -179.981 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 49' ' ' PHE . . . . . 0.632 ' CD1' ' N ' ' A' ' 50' ' ' GLN . 0.1 OUTLIER -67.05 -38.52 86.0 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.491 1.119 . . . . 0.0 111.037 -179.993 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 50' ' ' GLN . . . . . 0.632 ' N ' ' CD1' ' A' ' 49' ' ' PHE . 4.3 pt20 -76.14 -24.13 54.87 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.501 1.126 . . . . 0.0 110.339 179.922 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 51' ' ' ASN . . . . . . . . . . . . . 47.7 m-20 -80.18 -30.2 38.78 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.475 1.109 . . . . 0.0 109.344 179.974 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 52' ' ' ARG . . . . . 0.457 ' O ' ' CD1' ' A' ' 56' ' ' TRP . 0.0 OUTLIER -93.6 -11.79 30.95 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.51 1.132 . . . . 0.0 110.285 -179.987 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 53' ' ' ARG . . . . . 0.43 ' O ' ' CB ' ' A' ' 54' ' ' MET . 1.7 ttm180 -105.84 63.92 0.68 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.492 1.12 . . . . 0.0 110.314 179.98 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 54' ' ' MET . . . . . 0.43 ' CB ' ' O ' ' A' ' 53' ' ' ARG . 0.0 OUTLIER 165.47 -28.82 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.56 1.163 . . . . 0.0 111.023 -179.97 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER -66.32 -25.25 66.74 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.492 1.12 . . . . 0.0 109.285 -179.982 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 56' ' ' TRP . . . . . 0.457 ' CD1' ' O ' ' A' ' 52' ' ' ARG . 7.2 p-90 -126.22 61.65 1.28 Allowed 'General case' 0 C--N 1.324 -0.5 0 N-CA-C 108.023 -1.103 . . . . 0.0 108.023 -179.989 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 57' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER 179.54 -179.83 0.44 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.525 1.141 . . . . 0.0 109.293 179.981 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.488 1.118 . . . . 0.0 109.307 179.957 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 20.4 mtt-85 . . . . . 0 N--CA 1.452 -0.33 0 N-CA-C 110.309 -0.256 . . . . 0.0 110.309 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 44' ' ' GLN . . . . . 0.587 ' HA ' HD11 ' A' ' 47' ' ' ILE . 13.4 pt20 -91.41 17.37 8.6 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.466 1.104 . . . . 0.0 110.287 179.985 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 45' ' ' ILE . . . . . 0.515 HD12 ' HA ' ' A' ' 45' ' ' ILE . 1.0 OUTLIER -114.46 3.0 8.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.508 1.13 . . . . 0.0 109.324 -180.0 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 13.9 pttp -122.6 -0.49 9.17 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.49 1.119 . . . . 0.0 109.296 -179.945 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 47' ' ' ILE . . . . . 0.883 HD12 ' N ' ' A' ' 48' ' ' TRP . 1.6 pp -111.94 -25.46 3.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.462 1.101 . . . . 0.0 109.275 -179.989 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 48' ' ' TRP . . . . . 0.883 ' N ' HD12 ' A' ' 47' ' ' ILE . 0.0 OUTLIER -86.9 -32.31 20.25 Favored 'General case' 0 C--N 1.325 -0.474 0 N-CA-C 107.973 -1.121 . . . . 0.0 107.973 -179.977 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 49' ' ' PHE . . . . . 0.636 ' CD1' ' N ' ' A' ' 50' ' ' GLN . 0.1 OUTLIER -64.46 -38.98 92.93 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.504 1.128 . . . . 0.0 111.054 179.978 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 50' ' ' GLN . . . . . 0.636 ' N ' ' CD1' ' A' ' 49' ' ' PHE . 0.2 OUTLIER -65.88 -36.14 82.6 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.541 1.15 . . . . 0.0 110.345 179.953 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 51' ' ' ASN . . . . . . . . . . . . . 5.2 m120 -59.51 -49.7 76.76 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.408 1.067 . . . . 0.0 109.316 -179.994 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -70.59 -21.48 62.67 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.427 1.079 . . . . 0.0 110.264 179.979 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -80.62 52.51 1.69 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.483 1.115 . . . . 0.0 110.303 -179.992 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER 49.02 32.31 3.85 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.498 1.124 . . . . 0.0 110.983 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER 57.4 30.96 19.44 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.496 1.122 . . . . 0.0 109.265 -179.995 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 56' ' ' TRP . . . . . . . . . . . . . 5.1 t90 60.68 32.83 20.34 Favored 'General case' 0 C--N 1.325 -0.486 0 N-CA-C 107.958 -1.127 . . . . 0.0 107.958 179.965 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 57' ' ' LYS . . . . . . . . . . . . . 4.1 mmtt 70.6 -75.79 0.07 Allowed 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.482 1.114 . . . . 0.0 109.296 -179.975 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.506 0 O-C-N 124.55 1.156 . . . . 0.0 109.252 -179.978 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 43' ' ' ARG . . . . . 0.425 ' C ' ' N ' ' A' ' 45' ' ' ILE . 3.8 mmt180 . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 110.344 -0.243 . . . . 0.0 110.344 . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 44' ' ' GLN . . . . . 0.568 ' CA ' HD11 ' A' ' 47' ' ' ILE . 6.8 pt20 39.9 29.3 0.05 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.538 1.149 . . . . 0.0 110.305 -179.949 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 45' ' ' ILE . . . . . 0.479 ' O ' HG23 ' A' ' 45' ' ' ILE . 1.1 tp -114.26 2.08 8.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.543 1.152 . . . . 0.0 109.337 179.967 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -122.38 -0.48 9.29 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.461 1.101 . . . . 0.0 109.255 -179.971 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 47' ' ' ILE . . . . . 0.883 HD12 ' N ' ' A' ' 48' ' ' TRP . 1.6 pp -111.86 -25.54 3.46 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.54 0 O-C-N 124.502 1.127 . . . . 0.0 109.311 179.967 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 48' ' ' TRP . . . . . 0.883 ' N ' HD12 ' A' ' 47' ' ' ILE . 0.0 OUTLIER -87.08 -31.92 20.22 Favored 'General case' 0 C--N 1.326 -0.437 0 N-CA-C 108.002 -1.111 . . . . 0.0 108.002 179.999 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 49' ' ' PHE . . . . . 0.633 ' CD1' ' N ' ' A' ' 50' ' ' GLN . 0.1 OUTLIER -65.21 -39.01 92.22 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.528 1.143 . . . . 0.0 111.006 -179.962 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 50' ' ' GLN . . . . . 0.633 ' N ' ' CD1' ' A' ' 49' ' ' PHE . 0.4 OUTLIER -67.41 -33.36 75.02 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.505 1.128 . . . . 0.0 110.241 179.968 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 51' ' ' ASN . . . . . 0.437 ' ND2' ' O ' ' A' ' 47' ' ' ILE . 12.1 m-80 -61.08 -48.22 82.73 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.445 1.091 . . . . 0.0 109.294 -179.988 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -72.94 -22.27 60.74 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.529 1.143 . . . . 0.0 110.262 -179.966 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -79.09 -15.91 57.51 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.49 1.119 . . . . 0.0 110.217 -179.942 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 26.9 mtt -120.94 35.86 4.76 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.467 1.104 . . . . 0.0 111.017 -179.96 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 2.2 tttt -121.31 -46.17 2.3 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.494 1.121 . . . . 0.0 109.286 -179.977 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 56' ' ' TRP . . . . . . . . . . . . . 1.3 m0 -46.1 -53.37 10.43 Favored 'General case' 0 C--N 1.326 -0.434 0 O-C-N 124.518 1.136 . . . . 0.0 108.01 -179.992 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 57' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER 64.37 119.29 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.562 1.164 . . . . 0.0 109.332 179.982 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.324 -0.53 0 O-C-N 124.556 1.16 . . . . 0.0 109.249 -179.923 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.325 0 N-CA-C 110.35 -0.241 . . . . 0.0 110.35 . . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 44' ' ' GLN . . . . . 1.053 ' HA ' HD12 ' A' ' 47' ' ' ILE . 8.1 pt20 -126.28 1.72 7.07 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.441 1.088 . . . . 0.0 110.347 -179.997 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 45' ' ' ILE . . . . . 0.447 ' HA ' HD12 ' A' ' 45' ' ' ILE . 1.5 tp -96.2 -0.51 10.55 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.532 1.145 . . . . 0.0 109.276 -179.985 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -124.1 2.29 8.6 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.522 1.139 . . . . 0.0 109.337 179.984 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 47' ' ' ILE . . . . . 1.053 HD12 ' HA ' ' A' ' 44' ' ' GLN . 0.0 OUTLIER -112.08 -32.51 2.17 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.563 1.165 . . . . 0.0 109.315 179.984 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 48' ' ' TRP . . . . . 0.96 ' N ' HD13 ' A' ' 47' ' ' ILE . 0.0 OUTLIER -83.39 -27.71 29.44 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.559 1.162 . . . . 0.0 108.044 179.893 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 49' ' ' PHE . . . . . 0.555 ' CE1' ' HB3' ' A' ' 50' ' ' GLN . 0.0 OUTLIER -70.44 -39.27 74.47 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.492 1.12 . . . . 0.0 111.025 179.959 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 50' ' ' GLN . . . . . 0.555 ' HB3' ' CE1' ' A' ' 49' ' ' PHE . 0.0 OUTLIER -80.45 -14.51 58.23 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.476 1.11 . . . . 0.0 110.312 179.985 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 51' ' ' ASN . . . . . 0.443 ' ND2' ' O ' ' A' ' 47' ' ' ILE . 14.1 m-20 -86.16 -30.53 22.4 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.546 1.154 . . . . 0.0 109.289 179.972 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER -93.25 -17.89 23.12 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.488 1.117 . . . . 0.0 110.273 -179.968 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -56.6 -21.62 28.1 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.541 1.151 . . . . 0.0 110.287 179.996 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 54' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -90.76 -15.48 30.1 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.511 1.132 . . . . 0.0 110.982 -179.975 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -69.08 -44.61 72.2 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.401 1.063 . . . . 0.0 109.282 -179.984 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 56' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -49.39 -43.13 44.01 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.546 1.154 . . . . 0.0 108.002 179.969 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 57' ' ' LYS . . . . . . . . . . . . . 10.4 mtmt 64.98 170.2 0.2 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.499 1.124 . . . . 0.0 109.273 179.988 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 8.4 mtmt . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.512 1.133 . . . . 0.0 109.313 179.952 . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 43' ' ' ARG . . . . . . . . . . . . . 12.1 mtm-85 . . . . . 0 N--CA 1.452 -0.326 0 N-CA-C 110.307 -0.256 . . . . 0.0 110.307 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 44' ' ' GLN . . . . . 0.418 ' C ' ' N ' ' A' ' 46' ' ' LYS . 1.4 tt0 -147.62 -149.65 0.3 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.456 1.097 . . . . 0.0 110.326 -179.994 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 45' ' ' ILE . . . . . 0.402 ' C ' ' O ' ' A' ' 44' ' ' GLN . 6.4 tp 39.95 31.38 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.496 1.122 . . . . 0.0 109.262 -179.975 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 46' ' ' LYS . . . . . 0.418 ' N ' ' C ' ' A' ' 44' ' ' GLN . 0.0 OUTLIER -164.04 -39.1 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.512 1.133 . . . . 0.0 109.271 179.968 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 47' ' ' ILE . . . . . 0.963 HD12 ' N ' ' A' ' 48' ' ' TRP . 2.3 pp -62.99 -32.57 56.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.518 1.136 . . . . 0.0 109.339 179.997 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 48' ' ' TRP . . . . . 0.963 ' N ' HD12 ' A' ' 47' ' ' ILE . 0.0 OUTLIER -81.26 -42.15 21.11 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.548 1.155 . . . . 0.0 108.077 179.921 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 49' ' ' PHE . . . . . . . . . . . . . 62.2 m-85 -59.42 -31.57 69.39 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.488 1.118 . . . . 0.0 111.04 179.945 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 50' ' ' GLN . . . . . 0.434 ' O ' ' CE ' ' A' ' 54' ' ' MET . 0.0 OUTLIER -91.78 7.76 40.3 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.505 1.128 . . . . 0.0 110.284 179.981 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 51' ' ' ASN . . . . . . . . . . . . . 74.2 m-20 -110.0 -36.37 5.89 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.467 1.105 . . . . 0.0 109.354 179.977 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 9.1 tpt180 -76.89 -22.27 53.67 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.496 1.122 . . . . 0.0 110.344 179.964 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -80.37 -19.64 45.91 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.452 1.095 . . . . 0.0 110.276 -179.981 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 54' ' ' MET . . . . . 0.434 ' CE ' ' O ' ' A' ' 50' ' ' GLN . 0.0 OUTLIER -51.19 -22.15 2.45 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.513 1.133 . . . . 0.0 111.011 -179.987 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -52.29 -50.77 61.52 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.433 1.083 . . . . 0.0 109.274 179.98 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 56' ' ' TRP . . . . . . . . . . . . . 0.0 OUTLIER -44.36 -53.94 6.3 Favored 'General case' 0 C--N 1.325 -0.466 0 N-CA-C 107.961 -1.125 . . . . 0.0 107.961 -179.959 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 57' ' ' LYS . . . . . . . . . . . . . 9.3 mttm -133.8 86.12 2.26 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.569 1.168 . . . . 0.0 109.301 -179.998 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.326 -0.456 0 O-C-N 124.48 1.113 . . . . 0.0 109.339 179.975 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 43' ' ' ARG . . . . . 0.498 ' O ' ' CB ' ' A' ' 44' ' ' GLN . 5.0 mpt_? . . . . . 0 N--CA 1.452 -0.335 0 N-CA-C 110.256 -0.275 . . . . 0.0 110.256 . . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 44' ' ' GLN . . . . . 1.0 ' HA ' HD12 ' A' ' 47' ' ' ILE . 16.0 tt0 86.42 -13.66 0.54 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.463 1.102 . . . . 0.0 110.366 -179.98 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 45' ' ' ILE . . . . . . . . . . . . . 1.4 tp -95.4 -2.26 10.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.517 1.136 . . . . 0.0 109.338 179.966 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 46' ' ' LYS . . . . . . . . . . . . . 1.8 tptm -113.72 -18.63 11.82 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.473 1.108 . . . . 0.0 109.346 179.966 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 47' ' ' ILE . . . . . 1.017 HD13 ' N ' ' A' ' 48' ' ' TRP . 0.0 OUTLIER -91.71 -29.48 4.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.497 1.123 . . . . 0.0 109.246 179.989 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 48' ' ' TRP . . . . . 1.017 ' N ' HD13 ' A' ' 47' ' ' ILE . 0.0 OUTLIER -90.54 -16.48 28.74 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.447 1.092 . . . . 0.0 108.054 179.956 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 49' ' ' PHE . . . . . . . . . . . . . 0.0 OUTLIER -80.97 -35.23 32.39 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.449 1.093 . . . . 0.0 111.028 179.993 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 50' ' ' GLN . . . . . . . . . . . . . 1.1 pp0? -81.68 -17.73 46.95 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.562 1.164 . . . . 0.0 110.258 179.991 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 51' ' ' ASN . . . . . 0.436 ' ND2' ' O ' ' A' ' 47' ' ' ILE . 75.4 m-20 -81.42 -34.09 31.76 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.55 1.157 . . . . 0.0 109.337 179.985 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 52' ' ' ARG . . . . . . . . . . . . . 3.9 tmm_? -88.36 -22.06 24.0 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.526 1.141 . . . . 0.0 110.255 -179.994 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 53' ' ' ARG . . . . . . . . . . . . . 5.2 ttt-85 -72.54 -22.54 61.0 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.585 1.178 . . . . 0.0 110.256 -179.923 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 54' ' ' MET . . . . . 0.413 ' O ' ' N ' ' A' ' 57' ' ' LYS . 1.9 tpp -61.15 -21.85 64.14 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.514 1.134 . . . . 0.0 111.013 179.987 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 55' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -42.02 -49.8 4.66 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.461 1.101 . . . . 0.0 109.302 179.997 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 56' ' ' TRP . . . . . . . . . . . . . 7.8 m95 -45.07 -50.23 11.11 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.507 1.13 . . . . 0.0 108.015 179.972 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 57' ' ' LYS . . . . . 0.413 ' N ' ' O ' ' A' ' 54' ' ' MET . 0.2 OUTLIER -81.2 86.92 6.13 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.459 1.1 . . . . 0.0 109.392 179.962 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 58' ' ' LYS . . . . . . . . . . . . . 7.9 mttt . . . . . 0 C--N 1.326 -0.441 0 O-C-N 124.491 1.119 . . . . 0.0 109.373 -179.871 . . . . . . . . 0 0 . 1 stop_ save_