data_1fu5_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 1fu5 _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 full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.034 0 N-CA-C 111.024 -0.83 . . . . 0.0 111.024 . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 2.4 mpp? -139.73 77.24 1.6 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.527 0.78 . . . . 0.0 111.001 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 81.6 m-20 58.86 87.69 0.07 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.452 1.095 . . . . 0.0 109.279 179.977 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 2.6 m120 -83.35 -58.66 2.74 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.496 1.122 . . . . 0.0 109.279 -179.975 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' ASN . . . . . . . . . . . . . 11.2 m-20 -96.57 74.11 2.77 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.485 1.115 . . . . 0.0 109.315 179.972 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -179.89 139.89 0.13 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.506 1.129 . . . . 0.0 110.991 -179.971 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 31.2 t 62.2 154.39 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.497 1.123 . . . . 0.0 110.02 179.969 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . 0.457 ' O ' ' C ' ' A' ' 9' ' ' GLN . 0.2 OUTLIER -58.38 -58.06 10.18 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.494 1.122 . . . . 0.0 109.3 -179.98 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' GLN . . . . . 0.457 ' C ' ' O ' ' A' ' 8' ' ' LEU . 0.9 OUTLIER 34.23 40.07 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.52 1.138 . . . . 0.0 110.276 179.953 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -159.73 31.83 0.19 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.527 1.142 . . . . 0.0 109.273 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' ALA . . . . . 0.44 ' O ' ' N ' ' A' ' 13' ' ' TRP . . . -102.53 39.38 1.52 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.494 1.121 . . . . 0.0 109.324 179.967 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' GLU . . . . . 0.441 ' HB2' ' CB ' ' A' ' 107' ' ' PRO . 15.8 mm-40 65.24 -73.92 0.06 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.519 1.137 . . . . 0.0 110.313 180.0 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 13' ' ' TRP . . . . . 0.581 ' CG ' ' HB3' ' A' ' 35' ' ' PHE . 0.0 OUTLIER -55.49 -27.43 48.46 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.539 1.149 . . . . 0.0 108.009 179.964 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 14' ' ' TYR . . . . . 0.417 ' O ' ' C ' ' A' ' 15' ' ' TRP . 0.1 OUTLIER -87.84 34.4 0.72 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.517 1.136 . . . . 0.0 111.028 179.971 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 15' ' ' TRP . . . . . 0.427 ' NE1' ' HB3' ' A' ' 110' ' ' LYS . 0.2 OUTLIER -41.34 -55.13 2.84 Favored 'General case' 0 C--N 1.325 -0.461 0 N-CA-C 107.977 -1.12 . . . . 0.0 107.977 179.985 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 16' ' ' GLY . . . . . 0.505 ' O ' ' O ' ' A' ' 17' ' ' ASP . . . 117.62 96.97 1.89 Allowed Glycine 0 CA--C 1.529 0.945 0 O-C-N 124.498 1.124 . . . . 0.0 111.052 -179.93 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 17' ' ' ASP . . . . . 0.58 ' HA ' ' O ' ' A' ' 38' ' ' ARG . 1.4 p30 52.0 108.25 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.451 0.736 . . . . 0.0 109.3 -179.983 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 18' ' ' ILE . . . . . 0.44 ' H ' ' HA ' ' A' ' 38' ' ' ARG . 2.8 pp -114.14 9.13 7.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.475 1.11 . . . . 0.0 109.289 -179.995 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 19' ' ' SER . . . . . 0.507 ' O ' ' C ' ' A' ' 20' ' ' ARG . 0.3 OUTLIER 76.53 103.52 0.07 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.505 1.128 . . . . 0.0 109.992 179.983 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 20' ' ' ARG . . . . . 0.828 ' CZ ' ' O1P' ' B' ' 4' ' ' PTR . 0.0 OUTLIER -30.12 -70.27 0.06 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.543 1.152 . . . . 0.0 110.289 -179.981 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . 0.436 ' O ' ' N ' ' A' ' 24' ' ' ASN . 2.9 mm-40 -36.79 -58.79 0.73 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.467 1.104 . . . . 0.0 110.313 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 22' ' ' GLU . . . . . 0.494 ' O ' ' N ' ' A' ' 25' ' ' GLU . 0.6 OUTLIER -45.4 -46.11 13.11 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.492 1.12 . . . . 0.0 110.277 179.966 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 23' ' ' VAL . . . . . 0.488 ' CG1' ' O ' ' A' ' 20' ' ' ARG . 0.3 OUTLIER -49.0 -27.92 2.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.497 1.123 . . . . 0.0 109.309 179.992 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 24' ' ' ASN . . . . . 0.436 ' N ' ' O ' ' A' ' 21' ' ' GLU . 11.0 t-20 -77.09 -33.27 57.02 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.526 1.141 . . . . 0.0 109.283 -179.946 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 25' ' ' GLU . . . . . 0.494 ' N ' ' O ' ' A' ' 22' ' ' GLU . 4.0 pt-20 -104.54 16.97 25.02 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.512 1.132 . . . . 0.0 110.343 179.948 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 26' ' ' LYS . . . . . 0.778 ' NZ ' ' HZ3' ' A' ' 110' ' ' LYS . 13.3 mttp -110.1 -53.36 2.68 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.466 1.104 . . . . 0.0 109.319 179.975 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 27' ' ' LEU . . . . . 0.432 HD11 ' NH1' ' A' ' 53' ' ' ARG . 0.5 OUTLIER -133.27 48.88 2.35 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.536 1.147 . . . . 0.0 109.289 -179.963 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 11.0 tpt180 -44.07 -37.99 3.35 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.5 1.125 . . . . 0.0 110.27 179.993 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER 175.7 39.58 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.477 1.111 . . . . 0.0 109.281 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 30' ' ' THR . . . . . 0.437 ' CG2' ' H ' ' A' ' 31' ' ' ALA . 0.0 OUTLIER -55.68 -77.66 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.45 1.094 . . . . 0.0 110.411 179.958 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . 0.531 ' O ' ' CG2' ' A' ' 34' ' ' THR . . . -168.89 168.94 10.07 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.529 1.143 . . . . 0.0 109.26 -179.995 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -67.8 165.88 16.54 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.467 1.105 . . . . 0.0 109.296 -179.975 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 33' ' ' GLY . . . . . 0.493 ' O ' ' O ' ' A' ' 106' ' ' TYR . . . 73.32 -0.67 46.79 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.487 1.117 . . . . 0.0 111.01 -179.98 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 34' ' ' THR . . . . . 0.531 ' CG2' ' O ' ' A' ' 31' ' ' ALA . 8.8 t -82.27 45.72 0.97 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.478 0.752 . . . . 0.0 110.38 -179.98 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 35' ' ' PHE . . . . . 0.632 ' CZ ' ' HB3' ' A' ' 104' ' ' LEU . 3.2 m-85 -42.98 163.63 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.51 1.131 . . . . 0.0 110.998 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 36' ' ' LEU . . . . . 0.482 ' O ' ' HA ' ' A' ' 50' ' ' LEU . 31.2 tp 177.95 155.86 0.37 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.519 1.137 . . . . 0.0 109.33 179.968 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 37' ' ' VAL . . . . . 0.441 HG11 ' N ' ' A' ' 38' ' ' ARG . 12.5 t -129.32 151.12 35.34 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.517 1.136 . . . . 0.0 109.343 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 38' ' ' ARG . . . . . 0.58 ' O ' ' HA ' ' A' ' 17' ' ' ASP . 0.0 OUTLIER -137.31 -44.29 0.55 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.476 1.11 . . . . 0.0 110.309 179.996 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 39' ' ' ASP . . . . . 0.519 ' O ' ' O ' ' A' ' 38' ' ' ARG . 0.2 OUTLIER 57.01 147.06 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.45 1.094 . . . . 0.0 109.328 -179.973 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 40' ' ' ALA . . . . . 0.482 ' CB ' ' O2P' ' B' ' 4' ' ' PTR . . . -177.42 -138.79 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.485 1.115 . . . . 0.0 109.302 -179.932 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 41' ' ' SER . . . . . 0.435 ' O ' ' N ' ' A' ' 43' ' ' LYS . 13.8 p -37.27 -67.37 0.19 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.49 1.118 . . . . 0.0 109.997 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 42' ' ' THR . . . . . . . . . . . . . 74.8 p -54.68 89.14 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.468 1.105 . . . . 0.0 110.387 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 43' ' ' LYS . . . . . 0.435 ' N ' ' O ' ' A' ' 41' ' ' SER . 9.6 ttmt -119.07 -53.79 2.25 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.469 1.106 . . . . 0.0 109.272 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 44' ' ' MET . . . . . 0.423 ' O ' ' NE2' ' A' ' 65' ' ' HIS . 0.0 OUTLIER -49.71 -54.71 17.2 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.477 1.111 . . . . 0.0 110.971 -179.99 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 45' ' ' HIS . . . . . . . . . . . . . 0.4 OUTLIER -101.53 71.35 1.33 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.463 1.102 . . . . 0.0 109.623 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 46' ' ' GLY . . . . . . . . . . . . . . . 164.54 147.04 4.97 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.502 1.126 . . . . 0.0 111.014 179.994 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 47' ' ' ASP . . . . . 0.42 ' HB2' ' O ' ' A' ' 64' ' ' PHE . 9.6 t70 -76.65 -66.36 0.82 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.49 0.759 . . . . 0.0 109.277 -179.963 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 48' ' ' TYR . . . . . 0.404 ' O ' ' O ' ' A' ' 49' ' ' THR . 0.2 OUTLIER -158.95 28.77 0.21 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.516 1.135 . . . . 0.0 110.988 -179.99 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 49' ' ' THR . . . . . 0.707 ' CG2' ' CD1' ' B' ' 4' ' ' PTR . 1.6 m 47.82 -176.16 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.527 1.142 . . . . 0.0 110.383 -179.983 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 50' ' ' LEU . . . . . 0.509 ' HG ' ' CG2' ' A' ' 61' ' ' ILE . 0.1 OUTLIER 178.9 145.0 0.14 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.537 1.148 . . . . 0.0 109.299 179.977 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 51' ' ' THR . . . . . 0.487 ' CG2' ' HD3' ' A' ' 38' ' ' ARG . 1.2 p -123.19 126.67 47.41 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.547 1.155 . . . . 0.0 110.407 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 52' ' ' LEU . . . . . 0.508 ' C ' ' CZ ' ' A' ' 53' ' ' ARG . 0.1 OUTLIER -152.88 161.45 42.54 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.477 1.111 . . . . 0.0 109.281 -179.971 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 53' ' ' ARG . . . . . 0.508 ' CZ ' ' C ' ' A' ' 52' ' ' LEU . 6.1 mmp_? -100.78 118.79 37.57 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.473 1.108 . . . . 0.0 110.268 -179.985 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 54' ' ' LYS . . . . . 0.807 ' HZ3' ' CG1' ' A' ' 102' ' ' VAL . 1.5 mmmp? -77.04 59.03 1.61 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.484 1.115 . . . . 0.0 109.312 179.981 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 55' ' ' GLY . . . . . 0.401 ' N ' HG11 ' A' ' 102' ' ' VAL . . . 69.62 28.25 72.45 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.475 1.109 . . . . 0.0 110.99 179.969 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . 94.95 -1.95 65.8 Favored Glycine 0 CA--C 1.53 1.031 0 N-CA-C 111.022 -0.831 . . . . 0.0 111.022 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 57' ' ' ASN . . . . . 0.426 ' HB2' ' O ' ' A' ' 54' ' ' LYS . 0.8 OUTLIER -83.58 -42.02 17.23 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.558 0.799 . . . . 0.0 109.334 179.994 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 58' ' ' ASN . . . . . 0.46 ' ND2' ' HA ' ' A' ' 53' ' ' ARG . 0.9 OUTLIER 60.9 119.69 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.486 1.116 . . . . 0.0 109.306 179.987 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 59' ' ' LYS . . . . . 0.445 ' C ' ' OG ' ' A' ' 60' ' ' SER . 5.9 mttt -117.97 -58.0 2.05 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.505 1.128 . . . . 0.0 109.307 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 60' ' ' SER . . . . . 0.556 ' HB2' ' C ' ' B' ' 4' ' ' PTR . 0.0 OUTLIER 168.91 -47.41 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.483 1.114 . . . . 0.0 110.005 179.993 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 61' ' ' ILE . . . . . 0.527 HD11 ' CE ' ' B' ' 5' ' ' MET . 0.4 OUTLIER 57.27 141.32 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.513 1.133 . . . . 0.0 109.301 -179.977 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 62' ' ' LYS . . . . . 0.772 ' HZ2' ' HB3' ' B' ' 4' ' ' PTR . 0.7 OUTLIER 174.57 143.71 0.05 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.546 1.153 . . . . 0.0 109.316 -179.974 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 63' ' ' ILE . . . . . 0.483 ' N ' ' HG3' ' A' ' 62' ' ' LYS . 9.5 mm -101.02 146.38 9.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.521 1.138 . . . . 0.0 109.348 179.941 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 64' ' ' PHE . . . . . 0.481 ' O ' ' N ' ' A' ' 71' ' ' GLY . 0.2 OUTLIER -110.73 167.35 10.29 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.475 1.11 . . . . 0.0 110.998 -179.981 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 65' ' ' HIS . . . . . 0.423 ' NE2' ' O ' ' A' ' 44' ' ' MET . 0.5 OUTLIER -118.46 148.95 42.06 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.466 1.104 . . . . 0.0 109.587 -179.979 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -138.93 -85.01 0.26 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.51 1.131 . . . . 0.0 110.276 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 67' ' ' ASP . . . . . 0.876 ' HB3' ' HZ3' ' A' ' 69' ' ' LYS . 17.5 t0 -100.04 61.81 1.11 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.472 1.107 . . . . 0.0 109.306 -179.983 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 68' ' ' GLY . . . . . . . . . . . . . . . 83.43 -47.66 3.88 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.449 1.093 . . . . 0.0 111.003 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 69' ' ' LYS . . . . . 0.876 ' HZ3' ' HB3' ' A' ' 67' ' ' ASP . 0.1 OUTLIER -85.47 -163.28 0.83 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.492 0.76 . . . . 0.0 109.3 179.971 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 70' ' ' TYR . . . . . 0.589 ' CE1' ' OD1' ' A' ' 79' ' ' ASN . 10.7 m-85 -53.87 -165.98 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.488 1.118 . . . . 0.0 110.976 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 71' ' ' GLY . . . . . 0.481 ' N ' ' O ' ' A' ' 64' ' ' PHE . . . -137.23 -100.72 0.56 Allowed Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.488 1.118 . . . . 0.0 110.988 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 72' ' ' PHE . . . . . 0.559 ' CD1' ' HA ' ' B' ' 7' ' ' MET . 0.4 OUTLIER -36.5 -31.83 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.499 0.764 . . . . 0.0 110.946 -179.963 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 73' ' ' SER . . . . . 0.449 ' N ' ' O ' ' A' ' 71' ' ' GLY . 42.1 p -75.82 53.41 0.74 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.5 1.125 . . . . 0.0 110.028 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 74' ' ' ASP . . . . . . . . . . . . . 6.6 m-20 61.83 86.7 0.14 Allowed Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.501 1.125 . . . . 0.0 109.308 -179.97 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 75' ' ' PRO . . . . . 0.567 ' C ' ' HZ1' ' A' ' 69' ' ' LYS . 18.5 Cg_endo -74.97 57.93 4.71 Favored 'Trans proline' 0 C--N 1.36 1.148 0 O-C-N 124.487 1.783 . . . . 0.0 111.025 179.965 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 76' ' ' LEU . . . . . 0.67 ' O ' ' CB ' ' A' ' 77' ' ' THR . 4.9 mt -107.76 -39.02 5.7 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.472 1.108 . . . . 0.0 109.301 179.992 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 77' ' ' THR . . . . . 0.67 ' CB ' ' O ' ' A' ' 76' ' ' LEU . 0.0 OUTLIER 152.61 44.96 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.437 1.086 . . . . 0.0 110.407 -179.985 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 78' ' ' PHE . . . . . 0.585 ' O ' ' CD2' ' A' ' 70' ' ' TYR . 1.3 t80 -115.71 101.09 8.52 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.449 1.093 . . . . 0.0 110.992 -179.964 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 79' ' ' ASN . . . . . 0.589 ' OD1' ' CE1' ' A' ' 70' ' ' TYR . 4.6 t-20 -120.9 38.95 3.92 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.476 1.11 . . . . 0.0 109.346 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 80' ' ' SER . . . . . . . . . . . . . 19.7 m -153.04 94.22 1.82 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.462 1.102 . . . . 0.0 109.965 -179.956 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 81' ' ' VAL . . . . . 0.509 ' HA ' ' CD2' ' A' ' 84' ' ' LEU . 17.5 t -90.69 38.51 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.463 1.102 . . . . 0.0 109.286 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 82' ' ' VAL . . . . . 0.46 ' O ' ' ND2' ' A' ' 86' ' ' ASN . 0.4 OUTLIER -107.82 -42.47 5.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.497 1.123 . . . . 0.0 109.27 -179.979 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 83' ' ' GLU . . . . . 0.551 ' HG3' ' CE1' ' A' ' 87' ' ' HIS . 2.5 tt0 -49.3 -34.95 16.76 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.461 1.101 . . . . 0.0 110.351 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 84' ' ' LEU . . . . . 0.509 ' CD2' ' HA ' ' A' ' 81' ' ' VAL . 0.3 OUTLIER -79.25 -39.09 33.93 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.468 1.105 . . . . 0.0 109.312 179.96 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 85' ' ' ILE . . . . . 0.521 ' CD1' ' O ' ' A' ' 104' ' ' LEU . 1.6 mm -45.88 -21.48 0.24 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.498 1.124 . . . . 0.0 109.327 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 86' ' ' ASN . . . . . 0.573 ' OD1' ' CD2' ' A' ' 87' ' ' HIS . 2.3 p30 -117.9 -43.13 2.78 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.483 1.114 . . . . 0.0 109.335 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 87' ' ' HIS . . . . . 0.573 ' CD2' ' OD1' ' A' ' 86' ' ' ASN . 41.8 m170 -66.55 -51.56 55.15 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.543 1.152 . . . . 0.0 109.615 179.969 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 88' ' ' TYR . . . . . 0.478 ' N ' ' O ' ' A' ' 84' ' ' LEU . 43.0 m-85 -123.25 83.97 2.2 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.474 1.109 . . . . 0.0 111.007 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 89' ' ' ARG . . . . . 0.67 ' C ' ' HE2' ' A' ' 103' ' ' LYS . 5.3 ptt180 -115.72 46.24 1.55 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.468 1.105 . . . . 0.0 110.294 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 90' ' ' ASN . . . . . 0.577 ' O ' ' CB ' ' A' ' 91' ' ' GLU . 1.8 t-20 151.18 116.95 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.566 1.166 . . . . 0.0 109.286 179.973 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 91' ' ' GLU . . . . . 0.577 ' CB ' ' O ' ' A' ' 90' ' ' ASN . 2.8 mm-40 154.99 -18.51 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.499 1.124 . . . . 0.0 110.343 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 92' ' ' SER . . . . . 0.558 ' CB ' ' O ' ' A' ' 91' ' ' GLU . 1.1 p 89.48 160.9 0.05 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.527 1.142 . . . . 0.0 110.027 -179.995 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 93' ' ' LEU . . . . . 0.533 ' O ' ' N ' ' A' ' 95' ' ' GLN . 1.5 pp -127.58 16.52 7.0 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.504 1.128 . . . . 0.0 109.279 -179.982 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 94' ' ' ALA . . . . . . . . . . . . . . . -65.37 64.2 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.461 1.101 . . . . 0.0 109.304 179.981 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 95' ' ' GLN . . . . . 0.533 ' N ' ' O ' ' A' ' 93' ' ' LEU . 50.0 tp60 -66.53 -84.37 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.512 1.132 . . . . 0.0 110.326 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 96' ' ' TYR . . . . . 0.504 ' CE2' ' HG2' ' A' ' 95' ' ' GLN . 63.5 m-85 -91.46 -10.46 40.81 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.516 1.135 . . . . 0.0 111.0 -180.0 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 97' ' ' ASN . . . . . . . . . . . . . 1.9 m-20 -178.7 148.35 0.58 Allowed Pre-proline 0 C--N 1.325 -0.459 0 O-C-N 124.503 1.127 . . . . 0.0 109.286 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 98' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 48.19 1.94 Allowed 'Trans proline' 0 C--N 1.36 1.134 0 O-C-N 124.455 1.766 . . . . 0.0 111.004 -179.995 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 99' ' ' LYS . . . . . 0.474 ' HB2' ' CG ' ' B' ' 7' ' ' MET . 0.1 OUTLIER -54.43 -39.51 67.43 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.576 1.173 . . . . 0.0 109.304 -179.997 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 100' ' ' LEU . . . . . 0.606 ' HA ' ' HD3' ' A' ' 54' ' ' LYS . 2.0 tt -125.3 -76.8 0.59 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.466 1.104 . . . . 0.0 109.269 -179.991 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 101' ' ' ASP . . . . . 0.528 ' C ' ' O ' ' A' ' 100' ' ' LEU . 36.9 t0 30.35 66.06 0.13 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.516 1.135 . . . . 0.0 109.288 -179.977 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 102' ' ' VAL . . . . . 0.807 ' CG1' ' HZ3' ' A' ' 54' ' ' LYS . 0.2 OUTLIER -143.44 8.59 0.34 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.478 1.111 . . . . 0.0 109.326 179.991 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 103' ' ' LYS . . . . . 0.758 ' HZ3' ' CE2' ' B' ' 11' ' ' PTR . 0.4 OUTLIER 78.26 164.55 0.22 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.523 1.139 . . . . 0.0 109.325 -179.985 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 104' ' ' LEU . . . . . 0.632 ' HB3' ' CZ ' ' A' ' 35' ' ' PHE . 0.3 OUTLIER -160.29 27.24 0.17 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.493 1.121 . . . . 0.0 109.282 -179.974 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 105' ' ' LEU . . . . . . . . . . . . . 2.7 pp -93.67 -0.11 56.22 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.516 1.135 . . . . 0.0 109.309 179.954 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 106' ' ' TYR . . . . . 0.493 ' O ' ' O ' ' A' ' 33' ' ' GLY . 21.4 t80 -124.75 72.1 61.13 Favored Pre-proline 0 C--N 1.325 -0.472 0 O-C-N 124.489 1.118 . . . . 0.0 110.99 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 107' ' ' PRO . . . . . 0.441 ' CB ' ' HB2' ' A' ' 12' ' ' GLU . 18.4 Cg_endo -74.95 144.79 30.86 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.477 1.777 . . . . 0.0 111.059 179.948 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 108' ' ' VAL . . . . . . . . . . . . . 17.2 t -56.41 -34.73 41.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.483 1.115 . . . . 0.0 109.281 -179.981 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 109' ' ' SER . . . . . . . . . . . . . 37.3 t 44.0 44.08 5.84 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.524 1.14 . . . . 0.0 110.031 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 110' ' ' LYS . . . . . 0.778 ' HZ3' ' NZ ' ' A' ' 26' ' ' LYS . 6.7 tptp 46.2 93.25 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.515 1.134 . . . . 0.0 109.287 179.969 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 111' ' ' TYR . . . . . . . . . . . . . 2.0 t80 . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.485 1.116 . . . . 0.0 110.974 179.996 . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' B' B ' 1' ' ' GLU . . . . . . . . . . . . . 2.4 mm-40 . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 110.333 -0.247 . . . . 0.0 110.333 . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' B' B ' 2' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -121.08 57.62 0.98 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.494 1.121 . . . . 0.0 110.322 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 3' ' ' GLU . . . . . 0.45 ' CA ' ' HB3' ' A' ' 60' ' ' SER . 13.0 mt-10 -77.45 -121.99 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.495 1.122 . . . . 0.0 110.286 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 4' ' ' PTR . . . . . 0.828 ' O1P' ' CZ ' ' A' ' 20' ' ' ARG . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 5' ' ' MET . . . . . 0.527 ' CE ' HD11 ' A' ' 61' ' ' ILE . 0.0 OUTLIER -123.96 121.91 26.32 Favored Pre-proline 0 C--N 1.324 -0.512 0 O-C-N 124.503 1.127 . . . . 0.0 111.006 179.988 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' B' B ' 6' ' ' PRO . . . . . 0.625 ' O ' ' HB3' ' B' ' 7' ' ' MET . 18.3 Cg_endo -75.0 108.85 2.81 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.49 1.784 . . . . 0.0 111.005 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 7' ' ' MET . . . . . 0.625 ' HB3' ' O ' ' B' ' 6' ' ' PRO . 0.0 OUTLIER 169.34 152.39 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.513 1.133 . . . . 0.0 110.974 179.989 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' B' B ' 8' ' ' GLU . . . . . 0.503 ' HG2' ' N ' ' B' ' 9' ' ' ASP . 31.2 tt0 174.66 -99.29 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.481 1.113 . . . . 0.0 110.29 179.962 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 9' ' ' ASP . . . . . 0.503 ' N ' ' HG2' ' B' ' 8' ' ' GLU . 1.3 t70 73.44 126.14 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.439 1.087 . . . . 0.0 109.268 179.98 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 10' ' ' LEU . . . . . 0.453 ' C ' ' O ' ' B' ' 9' ' ' ASP . 1.6 pt? -36.75 137.47 0.31 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.46 1.1 . . . . 0.0 109.324 179.959 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 11' ' ' PTR . . . . . 0.758 ' CE2' ' HZ3' ' A' ' 103' ' ' LYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 12' ' ' LEU . . . . . 1.061 HD22 ' HXT' ' B' ' 15' ' ' LEU . 0.5 OUTLIER 46.68 39.32 6.88 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.506 1.129 . . . . 0.0 109.314 -179.97 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' B' B ' 13' ' ' ASP . . . . . 0.411 ' O ' ' O ' ' B' ' 12' ' ' LEU . 5.2 p-10 43.22 -165.34 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.516 1.135 . . . . 0.0 109.277 -180.0 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 14' ' ' ILE . . . . . . . . . . . . . 3.2 tt -69.87 125.0 27.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.48 1.113 . . . . 0.0 109.26 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 15' ' ' LEU . . . . . 1.061 ' HXT' HD22 ' B' ' 12' ' ' LEU . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.45 1.094 . . . . 0.0 109.28 179.952 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.034 0 N-CA-C 111.024 -0.83 . . . . 0.0 111.024 . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 2.4 mpp? -139.73 77.24 1.6 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.527 0.78 . . . . 0.0 111.001 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 81.6 m-20 58.86 87.69 0.07 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.452 1.095 . . . . 0.0 109.279 179.977 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 2.6 m120 -83.35 -58.66 2.74 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.496 1.122 . . . . 0.0 109.279 -179.975 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 5' ' ' ASN . . . . . . . . . . . . . 11.2 m-20 -96.57 74.11 2.77 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.485 1.115 . . . . 0.0 109.315 179.972 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 6' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -179.89 139.89 0.13 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.506 1.129 . . . . 0.0 110.991 -179.971 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 31.2 t 62.2 154.39 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.497 1.123 . . . . 0.0 110.02 179.969 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 8' ' ' LEU . . . . . 0.457 ' O ' ' C ' ' A' ' 9' ' ' GLN . 0.2 OUTLIER -58.38 -58.06 10.18 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.494 1.122 . . . . 0.0 109.3 -179.98 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 9' ' ' GLN . . . . . 0.457 ' C ' ' O ' ' A' ' 8' ' ' LEU . 0.9 OUTLIER 34.23 40.07 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.52 1.138 . . . . 0.0 110.276 179.953 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -159.73 31.83 0.19 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.527 1.142 . . . . 0.0 109.273 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 11' ' ' ALA . . . . . 0.44 ' O ' ' N ' ' A' ' 13' ' ' TRP . . . -102.53 39.38 1.52 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.494 1.121 . . . . 0.0 109.324 179.967 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 12' ' ' GLU . . . . . 0.442 ' HB2' ' CB ' ' A' ' 107' ' ' PRO . 15.8 mm-40 65.24 -73.92 0.06 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.519 1.137 . . . . 0.0 110.313 180.0 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 13' ' ' TRP . . . . . 0.795 ' CD1' HG23 ' A' ' 37' ' ' VAL . 0.0 OUTLIER -55.49 -27.43 48.46 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.539 1.149 . . . . 0.0 108.009 179.964 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 14' ' ' TYR . . . . . 0.417 ' O ' ' C ' ' A' ' 15' ' ' TRP . 0.1 OUTLIER -87.84 34.4 0.72 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.517 1.136 . . . . 0.0 111.028 179.971 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 15' ' ' TRP . . . . . 0.427 ' NE1' ' HB3' ' A' ' 110' ' ' LYS . 0.2 OUTLIER -41.34 -55.13 2.84 Favored 'General case' 0 C--N 1.325 -0.461 0 N-CA-C 107.977 -1.12 . . . . 0.0 107.977 179.985 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 16' ' ' GLY . . . . . 0.505 ' O ' ' O ' ' A' ' 17' ' ' ASP . . . 117.62 96.97 1.89 Allowed Glycine 0 CA--C 1.529 0.945 0 O-C-N 124.498 1.124 . . . . 0.0 111.052 -179.93 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 17' ' ' ASP . . . . . 0.587 ' HA ' ' O ' ' A' ' 38' ' ' ARG . 1.4 p30 52.0 108.25 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.451 0.736 . . . . 0.0 109.3 -179.983 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 18' ' ' ILE . . . . . 0.864 HG21 HD11 ' A' ' 36' ' ' LEU . 2.8 pp -114.14 9.13 7.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.475 1.11 . . . . 0.0 109.289 -179.995 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 19' ' ' SER . . . . . 0.507 ' O ' ' C ' ' A' ' 20' ' ' ARG . 0.3 OUTLIER 76.53 103.52 0.07 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.505 1.128 . . . . 0.0 109.992 179.983 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 20' ' ' ARG . . . . . 0.828 ' CZ ' ' O1P' ' B' ' 4' ' ' PTR . 0.0 OUTLIER -30.12 -70.27 0.06 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.543 1.152 . . . . 0.0 110.289 -179.981 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 21' ' ' GLU . . . . . 0.436 ' O ' ' N ' ' A' ' 24' ' ' ASN . 2.9 mm-40 -36.79 -58.79 0.73 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.467 1.104 . . . . 0.0 110.313 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 22' ' ' GLU . . . . . 0.494 ' O ' ' N ' ' A' ' 25' ' ' GLU . 0.6 OUTLIER -45.4 -46.11 13.11 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.492 1.12 . . . . 0.0 110.277 179.966 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 23' ' ' VAL . . . . . 0.804 HG12 ' O ' ' A' ' 20' ' ' ARG . 0.3 OUTLIER -49.0 -27.92 2.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.497 1.123 . . . . 0.0 109.309 179.992 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 24' ' ' ASN . . . . . 0.436 ' N ' ' O ' ' A' ' 21' ' ' GLU . 11.0 t-20 -77.09 -33.27 57.02 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.526 1.141 . . . . 0.0 109.283 -179.946 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 25' ' ' GLU . . . . . 0.494 ' N ' ' O ' ' A' ' 22' ' ' GLU . 4.0 pt-20 -104.54 16.97 25.02 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.512 1.132 . . . . 0.0 110.343 179.948 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 26' ' ' LYS . . . . . 0.446 ' N ' ' O ' ' A' ' 22' ' ' GLU . 13.3 mttp -110.1 -53.36 2.68 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.466 1.104 . . . . 0.0 109.319 179.975 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 27' ' ' LEU . . . . . 0.654 HD11 HG22 ' A' ' 23' ' ' VAL . 0.5 OUTLIER -133.27 48.88 2.35 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.536 1.147 . . . . 0.0 109.289 -179.963 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 11.0 tpt180 -44.07 -37.99 3.35 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.5 1.125 . . . . 0.0 110.27 179.993 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER 175.7 39.58 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.477 1.111 . . . . 0.0 109.281 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 30' ' ' THR . . . . . 0.823 HG23 ' H ' ' A' ' 31' ' ' ALA . 0.0 OUTLIER -55.68 -77.66 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.45 1.094 . . . . 0.0 110.411 179.958 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 31' ' ' ALA . . . . . 0.823 ' H ' HG23 ' A' ' 30' ' ' THR . . . -168.89 168.94 10.07 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.529 1.143 . . . . 0.0 109.26 -179.995 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -67.8 165.88 16.54 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.467 1.105 . . . . 0.0 109.296 -179.975 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 33' ' ' GLY . . . . . 0.493 ' O ' ' O ' ' A' ' 106' ' ' TYR . . . 73.32 -0.67 46.79 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.487 1.117 . . . . 0.0 111.01 -179.98 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 34' ' ' THR . . . . . 0.531 ' CG2' ' O ' ' A' ' 31' ' ' ALA . 8.8 t -82.27 45.72 0.97 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.478 0.752 . . . . 0.0 110.38 -179.98 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 35' ' ' PHE . . . . . 0.631 ' CZ ' ' HB3' ' A' ' 104' ' ' LEU . 3.2 m-85 -42.98 163.63 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.51 1.131 . . . . 0.0 110.998 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 36' ' ' LEU . . . . . 0.864 HD11 HG21 ' A' ' 18' ' ' ILE . 31.2 tp 177.95 155.86 0.37 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.519 1.137 . . . . 0.0 109.33 179.968 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 37' ' ' VAL . . . . . 0.805 ' H ' HD12 ' A' ' 36' ' ' LEU . 12.5 t -129.32 151.12 35.34 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.517 1.136 . . . . 0.0 109.343 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 38' ' ' ARG . . . . . 0.635 ' HD3' HG23 ' A' ' 51' ' ' THR . 0.0 OUTLIER -137.31 -44.29 0.55 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.476 1.11 . . . . 0.0 110.309 179.996 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 39' ' ' ASP . . . . . 0.519 ' O ' ' O ' ' A' ' 38' ' ' ARG . 0.2 OUTLIER 57.01 147.06 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.45 1.094 . . . . 0.0 109.328 -179.973 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 40' ' ' ALA . . . . . 0.482 ' CB ' ' O2P' ' B' ' 4' ' ' PTR . . . -177.42 -138.79 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.485 1.115 . . . . 0.0 109.302 -179.932 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 41' ' ' SER . . . . . 0.435 ' O ' ' N ' ' A' ' 43' ' ' LYS . 13.8 p -37.27 -67.37 0.19 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.49 1.118 . . . . 0.0 109.997 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 42' ' ' THR . . . . . 0.581 HG21 ' HD2' ' B' ' 4' ' ' PTR . 74.8 p -54.68 89.14 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.468 1.105 . . . . 0.0 110.387 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 43' ' ' LYS . . . . . 0.435 ' N ' ' O ' ' A' ' 41' ' ' SER . 9.6 ttmt -119.07 -53.79 2.25 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.469 1.106 . . . . 0.0 109.272 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 44' ' ' MET . . . . . 0.423 ' O ' ' NE2' ' A' ' 65' ' ' HIS . 0.0 OUTLIER -49.71 -54.71 17.2 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.477 1.111 . . . . 0.0 110.971 -179.99 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 45' ' ' HIS . . . . . . . . . . . . . 0.4 OUTLIER -101.53 71.35 1.33 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.463 1.102 . . . . 0.0 109.623 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 46' ' ' GLY . . . . . . . . . . . . . . . 164.54 147.04 4.97 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.502 1.126 . . . . 0.0 111.014 179.994 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 47' ' ' ASP . . . . . 0.421 ' HB2' ' O ' ' A' ' 64' ' ' PHE . 9.6 t70 -76.65 -66.36 0.82 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.49 0.759 . . . . 0.0 109.277 -179.963 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 48' ' ' TYR . . . . . 0.715 ' O ' HG13 ' A' ' 37' ' ' VAL . 0.2 OUTLIER -158.95 28.77 0.21 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.516 1.135 . . . . 0.0 110.988 -179.99 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 49' ' ' THR . . . . . 0.916 HG23 ' HD3' ' A' ' 62' ' ' LYS . 1.6 m 47.82 -176.16 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.527 1.142 . . . . 0.0 110.383 -179.983 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 50' ' ' LEU . . . . . 0.915 ' CD2' HG22 ' A' ' 61' ' ' ILE . 0.1 OUTLIER 178.9 145.0 0.14 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.537 1.148 . . . . 0.0 109.299 179.977 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 51' ' ' THR . . . . . 0.724 HG21 HG21 ' A' ' 23' ' ' VAL . 1.2 p -123.19 126.67 47.41 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.547 1.155 . . . . 0.0 110.407 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 52' ' ' LEU . . . . . 0.735 HD21 HG21 ' A' ' 102' ' ' VAL . 0.1 OUTLIER -152.88 161.45 42.54 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.477 1.111 . . . . 0.0 109.281 -179.971 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 53' ' ' ARG . . . . . 0.56 HH12 HD22 ' A' ' 27' ' ' LEU . 6.1 mmp_? -100.78 118.79 37.57 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.473 1.108 . . . . 0.0 110.268 -179.985 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 54' ' ' LYS . . . . . 0.86 ' HA ' HG11 ' A' ' 102' ' ' VAL . 1.5 mmmp? -77.04 59.03 1.61 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.484 1.115 . . . . 0.0 109.312 179.981 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 55' ' ' GLY . . . . . . . . . . . . . . . 69.62 28.25 72.45 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.475 1.109 . . . . 0.0 110.99 179.969 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . 94.95 -1.95 65.8 Favored Glycine 0 CA--C 1.53 1.031 0 N-CA-C 111.022 -0.831 . . . . 0.0 111.022 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 57' ' ' ASN . . . . . 0.426 ' HB2' ' O ' ' A' ' 54' ' ' LYS . 0.8 OUTLIER -83.58 -42.02 17.23 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.558 0.799 . . . . 0.0 109.334 179.994 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 58' ' ' ASN . . . . . 0.4 ' O ' ' O ' ' A' ' 57' ' ' ASN . 7.9 m-20 60.9 119.69 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.486 1.116 . . . . 0.0 109.306 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 59' ' ' LYS . . . . . 0.445 ' C ' ' OG ' ' A' ' 60' ' ' SER . 5.9 mttt -117.97 -58.0 2.05 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.505 1.128 . . . . 0.0 109.307 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 60' ' ' SER . . . . . 0.555 ' HB2' ' C ' ' B' ' 4' ' ' PTR . 0.0 OUTLIER 168.91 -47.41 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.483 1.114 . . . . 0.0 110.005 179.993 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 61' ' ' ILE . . . . . 0.915 HG22 ' CD2' ' A' ' 50' ' ' LEU . 0.4 OUTLIER 57.27 141.32 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.513 1.133 . . . . 0.0 109.301 -179.977 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 62' ' ' LYS . . . . . 0.916 ' HD3' HG23 ' A' ' 49' ' ' THR . 0.7 OUTLIER 174.57 143.71 0.05 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.546 1.153 . . . . 0.0 109.316 -179.974 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 63' ' ' ILE . . . . . 0.527 HD11 HD22 ' A' ' 50' ' ' LEU . 9.5 mm -101.02 146.38 9.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.521 1.138 . . . . 0.0 109.348 179.941 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 64' ' ' PHE . . . . . 0.481 ' O ' ' N ' ' A' ' 71' ' ' GLY . 0.2 OUTLIER -110.73 167.35 10.29 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.475 1.11 . . . . 0.0 110.998 -179.981 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 65' ' ' HIS . . . . . 0.423 ' NE2' ' O ' ' A' ' 44' ' ' MET . 0.5 OUTLIER -118.46 148.95 42.06 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.466 1.104 . . . . 0.0 109.587 -179.979 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -138.93 -85.01 0.26 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.51 1.131 . . . . 0.0 110.276 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 67' ' ' ASP . . . . . 0.447 ' HB3' ' NZ ' ' A' ' 69' ' ' LYS . 17.5 t0 -100.04 61.81 1.11 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.472 1.107 . . . . 0.0 109.306 -179.983 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 68' ' ' GLY . . . . . . . . . . . . . . . 83.43 -47.66 3.88 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.449 1.093 . . . . 0.0 111.003 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 69' ' ' LYS . . . . . 0.487 ' HG2' ' N ' ' A' ' 70' ' ' TYR . 0.1 OUTLIER -85.47 -163.28 0.83 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.492 0.76 . . . . 0.0 109.3 179.971 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 70' ' ' TYR . . . . . 0.589 ' CE1' ' OD1' ' A' ' 79' ' ' ASN . 10.7 m-85 -53.87 -165.98 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.488 1.118 . . . . 0.0 110.976 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 71' ' ' GLY . . . . . 0.481 ' N ' ' O ' ' A' ' 64' ' ' PHE . . . -137.23 -100.72 0.56 Allowed Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.488 1.118 . . . . 0.0 110.988 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 72' ' ' PHE . . . . . 0.556 ' CD1' ' HA ' ' B' ' 7' ' ' MET . 0.4 OUTLIER -36.5 -31.83 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.499 0.764 . . . . 0.0 110.946 -179.963 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 73' ' ' SER . . . . . 0.453 ' HA ' ' N ' ' B' ' 9' ' ' ASP . 42.1 p -75.82 53.41 0.74 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.5 1.125 . . . . 0.0 110.028 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 74' ' ' ASP . . . . . . . . . . . . . 6.6 m-20 61.83 86.7 0.14 Allowed Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.501 1.125 . . . . 0.0 109.308 -179.97 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 75' ' ' PRO . . . . . 0.457 ' HA ' ' HE3' ' A' ' 69' ' ' LYS . 18.5 Cg_endo -74.97 57.93 4.71 Favored 'Trans proline' 0 C--N 1.36 1.148 0 O-C-N 124.487 1.783 . . . . 0.0 111.025 179.965 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 76' ' ' LEU . . . . . 0.7 ' C ' HG22 ' A' ' 77' ' ' THR . 4.9 mt -107.76 -39.02 5.7 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.472 1.108 . . . . 0.0 109.301 179.992 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 77' ' ' THR . . . . . 0.7 HG22 ' C ' ' A' ' 76' ' ' LEU . 0.0 OUTLIER 152.61 44.96 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.437 1.086 . . . . 0.0 110.407 -179.985 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 78' ' ' PHE . . . . . 0.585 ' O ' ' CD2' ' A' ' 70' ' ' TYR . 1.3 t80 -115.71 101.09 8.52 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.449 1.093 . . . . 0.0 110.992 -179.964 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 79' ' ' ASN . . . . . 0.589 ' OD1' ' CE1' ' A' ' 70' ' ' TYR . 4.6 t-20 -120.9 38.95 3.92 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.476 1.11 . . . . 0.0 109.346 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 80' ' ' SER . . . . . 0.424 ' CB ' HD23 ' A' ' 8' ' ' LEU . 19.7 m -153.04 94.22 1.82 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.462 1.102 . . . . 0.0 109.965 -179.956 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 81' ' ' VAL . . . . . 0.889 ' HA ' HD21 ' A' ' 84' ' ' LEU . 17.5 t -90.69 38.51 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.463 1.102 . . . . 0.0 109.286 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 82' ' ' VAL . . . . . 0.436 ' O ' ' HB ' ' A' ' 85' ' ' ILE . 0.4 OUTLIER -107.82 -42.47 5.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.497 1.123 . . . . 0.0 109.27 -179.979 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 83' ' ' GLU . . . . . 0.617 ' CG ' ' CD2' ' A' ' 87' ' ' HIS . 2.5 tt0 -49.3 -34.95 16.76 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.461 1.101 . . . . 0.0 110.351 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 84' ' ' LEU . . . . . 0.889 HD21 ' HA ' ' A' ' 81' ' ' VAL . 0.3 OUTLIER -79.25 -39.09 33.93 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.468 1.105 . . . . 0.0 109.312 179.96 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 85' ' ' ILE . . . . . 0.539 HD11 HD12 ' A' ' 104' ' ' LEU . 1.6 mm -45.88 -21.48 0.24 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.498 1.124 . . . . 0.0 109.327 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 86' ' ' ASN . . . . . 0.568 ' ND2' ' O ' ' A' ' 83' ' ' GLU . 1.1 p-10 -117.9 -43.13 2.78 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.483 1.114 . . . . 0.0 109.335 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 87' ' ' HIS . . . . . 0.617 ' CD2' ' CG ' ' A' ' 83' ' ' GLU . 2.0 m-70 -66.55 -51.56 55.15 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.543 1.152 . . . . 0.0 109.615 179.969 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 88' ' ' TYR . . . . . 0.478 ' N ' ' O ' ' A' ' 84' ' ' LEU . 43.0 m-85 -123.25 83.97 2.2 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.474 1.109 . . . . 0.0 111.007 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 89' ' ' ARG . . . . . 0.67 ' C ' ' HE2' ' A' ' 103' ' ' LYS . 5.3 ptt180 -115.72 46.24 1.55 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.468 1.105 . . . . 0.0 110.294 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 90' ' ' ASN . . . . . 0.577 ' O ' ' CB ' ' A' ' 91' ' ' GLU . 1.8 t-20 151.18 116.95 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.566 1.166 . . . . 0.0 109.286 179.973 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 91' ' ' GLU . . . . . 0.577 ' CB ' ' O ' ' A' ' 90' ' ' ASN . 2.8 mm-40 154.99 -18.51 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.499 1.124 . . . . 0.0 110.343 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 92' ' ' SER . . . . . 0.558 ' CB ' ' O ' ' A' ' 91' ' ' GLU . 1.1 p 89.48 160.9 0.05 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.527 1.142 . . . . 0.0 110.027 -179.995 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 93' ' ' LEU . . . . . 0.721 HD21 HD22 ' A' ' 100' ' ' LEU . 1.5 pp -127.58 16.52 7.0 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.504 1.128 . . . . 0.0 109.279 -179.982 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 94' ' ' ALA . . . . . . . . . . . . . . . -65.37 64.2 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.461 1.101 . . . . 0.0 109.304 179.981 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 95' ' ' GLN . . . . . 0.533 ' N ' ' O ' ' A' ' 93' ' ' LEU . 50.0 tp60 -66.53 -84.37 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.512 1.132 . . . . 0.0 110.326 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 96' ' ' TYR . . . . . 0.503 ' CE2' ' HG2' ' A' ' 95' ' ' GLN . 63.5 m-85 -91.46 -10.46 40.81 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.516 1.135 . . . . 0.0 111.0 -180.0 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 97' ' ' ASN . . . . . . . . . . . . . 1.9 m-20 -178.7 148.35 0.58 Allowed Pre-proline 0 C--N 1.325 -0.459 0 O-C-N 124.503 1.127 . . . . 0.0 109.286 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 98' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 48.19 1.94 Allowed 'Trans proline' 0 C--N 1.36 1.134 0 O-C-N 124.455 1.766 . . . . 0.0 111.004 -179.995 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 99' ' ' LYS . . . . . 0.474 ' HB2' ' CG ' ' B' ' 7' ' ' MET . 0.1 OUTLIER -54.43 -39.51 67.43 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.576 1.173 . . . . 0.0 109.304 -179.997 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 100' ' ' LEU . . . . . 0.776 HD12 ' HE1' ' B' ' 7' ' ' MET . 2.0 tt -125.3 -76.8 0.59 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.466 1.104 . . . . 0.0 109.269 -179.991 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 101' ' ' ASP . . . . . 0.528 ' C ' ' O ' ' A' ' 100' ' ' LEU . 36.9 t0 30.35 66.06 0.13 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.516 1.135 . . . . 0.0 109.288 -179.977 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 102' ' ' VAL . . . . . 0.86 HG11 ' HA ' ' A' ' 54' ' ' LYS . 0.2 OUTLIER -143.44 8.59 0.34 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.478 1.111 . . . . 0.0 109.326 179.991 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 103' ' ' LYS . . . . . 0.67 ' HE2' ' C ' ' A' ' 89' ' ' ARG . 0.4 OUTLIER 78.26 164.55 0.22 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.523 1.139 . . . . 0.0 109.325 -179.985 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 104' ' ' LEU . . . . . 0.631 ' HB3' ' CZ ' ' A' ' 35' ' ' PHE . 0.3 OUTLIER -160.29 27.24 0.17 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.493 1.121 . . . . 0.0 109.282 -179.974 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 105' ' ' LEU . . . . . 0.621 HD12 ' C ' ' A' ' 105' ' ' LEU . 2.7 pp -93.67 -0.11 56.22 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.516 1.135 . . . . 0.0 109.309 179.954 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 106' ' ' TYR . . . . . 0.493 ' O ' ' O ' ' A' ' 33' ' ' GLY . 21.4 t80 -124.75 72.1 61.13 Favored Pre-proline 0 C--N 1.325 -0.472 0 O-C-N 124.489 1.118 . . . . 0.0 110.99 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 107' ' ' PRO . . . . . 0.442 ' CB ' ' HB2' ' A' ' 12' ' ' GLU . 18.4 Cg_endo -74.95 144.79 30.86 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.477 1.777 . . . . 0.0 111.059 179.948 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 108' ' ' VAL . . . . . 0.591 HG21 HD23 ' A' ' 27' ' ' LEU . 17.2 t -56.41 -34.73 41.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.483 1.115 . . . . 0.0 109.281 -179.981 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 109' ' ' SER . . . . . . . . . . . . . 37.3 t 44.0 44.08 5.84 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.524 1.14 . . . . 0.0 110.031 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 110' ' ' LYS . . . . . 0.427 ' HB3' ' NE1' ' A' ' 15' ' ' TRP . 6.7 tptp 46.2 93.25 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.515 1.134 . . . . 0.0 109.287 179.969 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 111' ' ' TYR . . . . . . . . . . . . . 2.0 t80 . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.485 1.116 . . . . 0.0 110.974 179.996 . . . . . . . . 0 0 . 1 . 001 nuclear build full ' B' B ' 1' ' ' GLU . . . . . . . . . . . . . 2.4 mm-40 . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 110.333 -0.247 . . . . 0.0 110.333 . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' B' B ' 2' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -121.08 57.62 0.98 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.494 1.121 . . . . 0.0 110.322 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 3' ' ' GLU . . . . . 0.45 ' CA ' ' HB3' ' A' ' 60' ' ' SER . 13.0 mt-10 -77.45 -121.99 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.495 1.122 . . . . 0.0 110.286 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 4' ' ' PTR . . . . . 0.828 ' O1P' ' CZ ' ' A' ' 20' ' ' ARG . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 5' ' ' MET . . . . . 0.523 ' HE3' ' CE ' ' B' ' 7' ' ' MET . 0.0 OUTLIER -123.96 121.91 26.32 Favored Pre-proline 0 C--N 1.324 -0.512 0 O-C-N 124.503 1.127 . . . . 0.0 111.006 179.988 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' B' B ' 6' ' ' PRO . . . . . 0.626 ' O ' ' HB3' ' B' ' 7' ' ' MET . 18.3 Cg_endo -75.0 108.85 2.81 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.49 1.784 . . . . 0.0 111.005 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 7' ' ' MET . . . . . 0.776 ' HE1' HD12 ' A' ' 100' ' ' LEU . 0.0 OUTLIER 169.34 152.39 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.513 1.133 . . . . 0.0 110.974 179.989 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' B' B ' 8' ' ' GLU . . . . . 0.503 ' HG2' ' N ' ' B' ' 9' ' ' ASP . 31.2 tt0 174.66 -99.29 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.481 1.113 . . . . 0.0 110.29 179.962 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 9' ' ' ASP . . . . . 0.503 ' N ' ' HG2' ' B' ' 8' ' ' GLU . 1.3 t70 73.44 126.14 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.439 1.087 . . . . 0.0 109.268 179.98 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 10' ' ' LEU . . . . . 0.676 ' HB2' HD22 ' A' ' 84' ' ' LEU . 1.6 pt? -36.75 137.47 0.31 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.46 1.1 . . . . 0.0 109.324 179.959 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 11' ' ' PTR . . . . . 0.646 ' CZ ' ' HZ2' ' A' ' 103' ' ' LYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 12' ' ' LEU . . . . . 0.968 HD23 ' OXT' ' B' ' 15' ' ' LEU . 0.5 OUTLIER 46.68 39.32 6.88 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.506 1.129 . . . . 0.0 109.314 -179.97 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' B' B ' 13' ' ' ASP . . . . . 0.411 ' O ' ' O ' ' B' ' 12' ' ' LEU . 5.2 p-10 43.22 -165.34 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.516 1.135 . . . . 0.0 109.277 -180.0 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 14' ' ' ILE . . . . . . . . . . . . . 3.2 tt -69.87 125.0 27.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.48 1.113 . . . . 0.0 109.26 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 15' ' ' LEU . . . . . 0.968 ' OXT' HD23 ' B' ' 12' ' ' LEU . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.45 1.094 . . . . 0.0 109.28 179.952 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.034 0 N-CA-C 111.024 -0.83 . . . . 0.0 111.024 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' MET . . . . . . . . . . . . . 2.4 mpp? -139.73 77.24 1.6 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.527 0.78 . . . . 0.0 111.001 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' ASN . . . . . . . . . . . . . 81.6 m-20 58.86 87.69 0.07 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.452 1.095 . . . . 0.0 109.279 179.977 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' ASN . . . . . . . . . . . . . 2.6 m120 -83.35 -58.66 2.74 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.496 1.122 . . . . 0.0 109.279 -179.975 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' ASN . . . . . . . . . . . . . 11.2 m-20 -96.57 74.11 2.77 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.485 1.115 . . . . 0.0 109.315 179.972 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' MET . . . . . . . . . . . . . 0.0 OUTLIER -179.89 139.89 0.13 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.506 1.129 . . . . 0.0 110.991 -179.971 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' SER . . . . . . . . . . . . . 31.2 t 62.2 154.39 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.497 1.123 . . . . 0.0 110.02 179.969 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . 0.457 ' O ' ' C ' ' A' ' 9' ' ' GLN . 0.2 OUTLIER -58.38 -58.06 10.18 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.494 1.122 . . . . 0.0 109.3 -179.98 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' GLN . . . . . 0.457 ' C ' ' O ' ' A' ' 8' ' ' LEU . 0.9 OUTLIER 34.23 40.07 0.04 OUTLIER 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.52 1.138 . . . . 0.0 110.276 179.953 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER -159.73 31.83 0.19 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.527 1.142 . . . . 0.0 109.273 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' ALA . . . . . 0.44 ' O ' ' N ' ' A' ' 13' ' ' TRP . . . -102.53 39.38 1.52 Allowed 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.494 1.121 . . . . 0.0 109.324 179.967 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' GLU . . . . . 0.442 ' HB2' ' CB ' ' A' ' 107' ' ' PRO . 15.8 mm-40 65.24 -73.92 0.06 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.519 1.137 . . . . 0.0 110.313 180.0 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 13' ' ' TRP . . . . . 0.795 ' CD1' HG23 ' A' ' 37' ' ' VAL . 0.0 OUTLIER -55.49 -27.43 48.46 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.539 1.149 . . . . 0.0 108.009 179.964 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 14' ' ' TYR . . . . . 0.417 ' O ' ' C ' ' A' ' 15' ' ' TRP . 0.1 OUTLIER -87.84 34.4 0.72 Allowed 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.517 1.136 . . . . 0.0 111.028 179.971 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 15' ' ' TRP . . . . . 0.427 ' NE1' ' HB3' ' A' ' 110' ' ' LYS . 0.2 OUTLIER -41.34 -55.13 2.84 Favored 'General case' 0 C--N 1.325 -0.461 0 N-CA-C 107.977 -1.12 . . . . 0.0 107.977 179.985 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 16' ' ' GLY . . . . . 0.505 ' O ' ' O ' ' A' ' 17' ' ' ASP . . . 117.62 96.97 1.89 Allowed Glycine 0 CA--C 1.529 0.945 0 O-C-N 124.498 1.124 . . . . 0.0 111.052 -179.93 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 17' ' ' ASP . . . . . 0.587 ' HA ' ' O ' ' A' ' 38' ' ' ARG . 1.4 p30 52.0 108.25 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.451 0.736 . . . . 0.0 109.3 -179.983 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 18' ' ' ILE . . . . . 0.864 HG21 HD11 ' A' ' 36' ' ' LEU . 2.8 pp -114.14 9.13 7.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.475 1.11 . . . . 0.0 109.289 -179.995 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 19' ' ' SER . . . . . 0.507 ' O ' ' C ' ' A' ' 20' ' ' ARG . 0.3 OUTLIER 76.53 103.52 0.07 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.505 1.128 . . . . 0.0 109.992 179.983 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 20' ' ' ARG . . . . . 0.828 ' CZ ' ' O1P' ' B' ' 4' ' ' PTR . 0.0 OUTLIER -30.12 -70.27 0.06 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.543 1.152 . . . . 0.0 110.289 -179.981 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . 0.436 ' O ' ' N ' ' A' ' 24' ' ' ASN . 2.9 mm-40 -36.79 -58.79 0.73 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.467 1.104 . . . . 0.0 110.313 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 22' ' ' GLU . . . . . 0.494 ' O ' ' N ' ' A' ' 25' ' ' GLU . 0.6 OUTLIER -45.4 -46.11 13.11 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.492 1.12 . . . . 0.0 110.277 179.966 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 23' ' ' VAL . . . . . 0.804 HG12 ' O ' ' A' ' 20' ' ' ARG . 0.3 OUTLIER -49.0 -27.92 2.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.497 1.123 . . . . 0.0 109.309 179.992 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 24' ' ' ASN . . . . . 0.436 ' N ' ' O ' ' A' ' 21' ' ' GLU . 11.0 t-20 -77.09 -33.27 57.02 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.526 1.141 . . . . 0.0 109.283 -179.946 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 25' ' ' GLU . . . . . 0.494 ' N ' ' O ' ' A' ' 22' ' ' GLU . 4.0 pt-20 -104.54 16.97 25.02 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.512 1.132 . . . . 0.0 110.343 179.948 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 26' ' ' LYS . . . . . 0.446 ' N ' ' O ' ' A' ' 22' ' ' GLU . 13.3 mttp -110.1 -53.36 2.68 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.466 1.104 . . . . 0.0 109.319 179.975 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 27' ' ' LEU . . . . . 0.654 HD11 HG22 ' A' ' 23' ' ' VAL . 0.5 OUTLIER -133.27 48.88 2.35 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.536 1.147 . . . . 0.0 109.289 -179.963 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 28' ' ' ARG . . . . . . . . . . . . . 11.0 tpt180 -44.07 -37.99 3.35 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.5 1.125 . . . . 0.0 110.27 179.993 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 29' ' ' ASP . . . . . . . . . . . . . 1.0 OUTLIER 175.7 39.58 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.477 1.111 . . . . 0.0 109.281 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 30' ' ' THR . . . . . 0.823 HG23 ' H ' ' A' ' 31' ' ' ALA . 0.0 OUTLIER -55.68 -77.66 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.45 1.094 . . . . 0.0 110.411 179.958 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . 0.823 ' H ' HG23 ' A' ' 30' ' ' THR . . . -168.89 168.94 10.07 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.529 1.143 . . . . 0.0 109.26 -179.995 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 32' ' ' ASP . . . . . . . . . . . . . 0.9 OUTLIER -67.8 165.88 16.54 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.467 1.105 . . . . 0.0 109.296 -179.975 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 33' ' ' GLY . . . . . 0.493 ' O ' ' O ' ' A' ' 106' ' ' TYR . . . 73.32 -0.67 46.79 Favored Glycine 0 CA--C 1.53 0.976 0 O-C-N 124.487 1.117 . . . . 0.0 111.01 -179.98 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 34' ' ' THR . . . . . 0.531 ' CG2' ' O ' ' A' ' 31' ' ' ALA . 8.8 t -82.27 45.72 0.97 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.478 0.752 . . . . 0.0 110.38 -179.98 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 35' ' ' PHE . . . . . 0.631 ' CZ ' ' HB3' ' A' ' 104' ' ' LEU . 3.2 m-85 -42.98 163.63 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.51 1.131 . . . . 0.0 110.998 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 36' ' ' LEU . . . . . 0.864 HD11 HG21 ' A' ' 18' ' ' ILE . 31.2 tp 177.95 155.86 0.37 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.519 1.137 . . . . 0.0 109.33 179.968 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 37' ' ' VAL . . . . . 0.805 ' H ' HD12 ' A' ' 36' ' ' LEU . 12.5 t -129.32 151.12 35.34 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.517 1.136 . . . . 0.0 109.343 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 38' ' ' ARG . . . . . 0.635 ' HD3' HG23 ' A' ' 51' ' ' THR . 0.0 OUTLIER -137.31 -44.29 0.55 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.476 1.11 . . . . 0.0 110.309 179.996 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 39' ' ' ASP . . . . . 0.519 ' O ' ' O ' ' A' ' 38' ' ' ARG . 0.2 OUTLIER 57.01 147.06 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.45 1.094 . . . . 0.0 109.328 -179.973 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 40' ' ' ALA . . . . . 0.482 ' CB ' ' O2P' ' B' ' 4' ' ' PTR . . . -177.42 -138.79 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.485 1.115 . . . . 0.0 109.302 -179.932 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 41' ' ' SER . . . . . 0.435 ' O ' ' N ' ' A' ' 43' ' ' LYS . 13.8 p -37.27 -67.37 0.19 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.49 1.118 . . . . 0.0 109.997 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 42' ' ' THR . . . . . 0.581 HG21 ' HD2' ' B' ' 4' ' ' PTR . 74.8 p -54.68 89.14 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.468 1.105 . . . . 0.0 110.387 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 43' ' ' LYS . . . . . 0.435 ' N ' ' O ' ' A' ' 41' ' ' SER . 9.6 ttmt -119.07 -53.79 2.25 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.469 1.106 . . . . 0.0 109.272 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 44' ' ' MET . . . . . 0.423 ' O ' ' NE2' ' A' ' 65' ' ' HIS . 0.0 OUTLIER -49.71 -54.71 17.2 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.477 1.111 . . . . 0.0 110.971 -179.99 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 45' ' ' HIS . . . . . . . . . . . . . 0.4 OUTLIER -101.53 71.35 1.33 Allowed 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.463 1.102 . . . . 0.0 109.623 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 46' ' ' GLY . . . . . . . . . . . . . . . 164.54 147.04 4.97 Favored Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.502 1.126 . . . . 0.0 111.014 179.994 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 47' ' ' ASP . . . . . 0.421 ' HB2' ' O ' ' A' ' 64' ' ' PHE . 9.6 t70 -76.65 -66.36 0.82 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.49 0.759 . . . . 0.0 109.277 -179.963 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 48' ' ' TYR . . . . . 0.715 ' O ' HG13 ' A' ' 37' ' ' VAL . 0.2 OUTLIER -158.95 28.77 0.21 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.516 1.135 . . . . 0.0 110.988 -179.99 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 49' ' ' THR . . . . . 0.916 HG23 ' HD3' ' A' ' 62' ' ' LYS . 1.6 m 47.82 -176.16 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.527 1.142 . . . . 0.0 110.383 -179.983 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 50' ' ' LEU . . . . . 0.915 ' CD2' HG22 ' A' ' 61' ' ' ILE . 0.1 OUTLIER 178.9 145.0 0.14 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.537 1.148 . . . . 0.0 109.299 179.977 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 51' ' ' THR . . . . . 0.724 HG21 HG21 ' A' ' 23' ' ' VAL . 1.2 p -123.19 126.67 47.41 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.547 1.155 . . . . 0.0 110.407 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 52' ' ' LEU . . . . . 0.735 HD21 HG21 ' A' ' 102' ' ' VAL . 0.1 OUTLIER -152.88 161.45 42.54 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.477 1.111 . . . . 0.0 109.281 -179.971 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 53' ' ' ARG . . . . . 0.56 HH12 HD22 ' A' ' 27' ' ' LEU . 6.1 mmp_? -100.78 118.79 37.57 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.473 1.108 . . . . 0.0 110.268 -179.985 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 54' ' ' LYS . . . . . 0.86 ' HA ' HG11 ' A' ' 102' ' ' VAL . 1.5 mmmp? -77.04 59.03 1.61 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.484 1.115 . . . . 0.0 109.312 179.981 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 55' ' ' GLY . . . . . . . . . . . . . . . 69.62 28.25 72.45 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.475 1.109 . . . . 0.0 110.99 179.969 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 56' ' ' GLY . . . . . . . . . . . . . . . 94.95 -1.95 65.8 Favored Glycine 0 CA--C 1.53 1.031 0 N-CA-C 111.022 -0.831 . . . . 0.0 111.022 -179.978 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 57' ' ' ASN . . . . . 0.426 ' HB2' ' O ' ' A' ' 54' ' ' LYS . 0.8 OUTLIER -83.58 -42.02 17.23 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.558 0.799 . . . . 0.0 109.334 179.994 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 58' ' ' ASN . . . . . 0.493 ' ND2' ' HA ' ' A' ' 53' ' ' ARG . 0.9 OUTLIER 60.9 119.69 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.486 1.116 . . . . 0.0 109.306 179.987 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 59' ' ' LYS . . . . . 0.445 ' C ' ' OG ' ' A' ' 60' ' ' SER . 5.9 mttt -117.97 -58.0 2.05 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.505 1.128 . . . . 0.0 109.307 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 60' ' ' SER . . . . . 0.555 ' HB2' ' C ' ' B' ' 4' ' ' PTR . 0.0 OUTLIER 168.91 -47.41 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.483 1.114 . . . . 0.0 110.005 179.993 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 61' ' ' ILE . . . . . 0.915 HG22 ' CD2' ' A' ' 50' ' ' LEU . 0.4 OUTLIER 57.27 141.32 0.0 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.513 1.133 . . . . 0.0 109.301 -179.977 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 62' ' ' LYS . . . . . 0.916 ' HD3' HG23 ' A' ' 49' ' ' THR . 0.7 OUTLIER 174.57 143.71 0.05 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.546 1.153 . . . . 0.0 109.316 -179.974 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 63' ' ' ILE . . . . . 0.527 HD11 HD22 ' A' ' 50' ' ' LEU . 9.5 mm -101.02 146.38 9.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.521 1.138 . . . . 0.0 109.348 179.941 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 64' ' ' PHE . . . . . 0.481 ' O ' ' N ' ' A' ' 71' ' ' GLY . 0.2 OUTLIER -110.73 167.35 10.29 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.475 1.11 . . . . 0.0 110.998 -179.981 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 65' ' ' HIS . . . . . 0.423 ' NE2' ' O ' ' A' ' 44' ' ' MET . 0.5 OUTLIER -118.46 148.95 42.06 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.466 1.104 . . . . 0.0 109.587 -179.979 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 66' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -138.93 -85.01 0.26 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.51 1.131 . . . . 0.0 110.276 -179.992 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 67' ' ' ASP . . . . . 0.447 ' HB3' ' NZ ' ' A' ' 69' ' ' LYS . 17.5 t0 -100.04 61.81 1.11 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.472 1.107 . . . . 0.0 109.306 -179.983 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 68' ' ' GLY . . . . . . . . . . . . . . . 83.43 -47.66 3.88 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.449 1.093 . . . . 0.0 111.003 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 69' ' ' LYS . . . . . 0.487 ' HG2' ' N ' ' A' ' 70' ' ' TYR . 0.1 OUTLIER -85.47 -163.28 0.83 Allowed 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.492 0.76 . . . . 0.0 109.3 179.971 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 70' ' ' TYR . . . . . 0.589 ' CE1' ' OD1' ' A' ' 79' ' ' ASN . 10.7 m-85 -53.87 -165.98 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.488 1.118 . . . . 0.0 110.976 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 71' ' ' GLY . . . . . 0.481 ' N ' ' O ' ' A' ' 64' ' ' PHE . . . -137.23 -100.72 0.56 Allowed Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.488 1.118 . . . . 0.0 110.988 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 72' ' ' PHE . . . . . 0.556 ' CD1' ' HA ' ' B' ' 7' ' ' MET . 0.4 OUTLIER -36.5 -31.83 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.499 0.764 . . . . 0.0 110.946 -179.963 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 73' ' ' SER . . . . . 0.453 ' HA ' ' N ' ' B' ' 9' ' ' ASP . 42.1 p -75.82 53.41 0.74 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.5 1.125 . . . . 0.0 110.028 -179.999 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 74' ' ' ASP . . . . . . . . . . . . . 6.6 m-20 61.83 86.7 0.14 Allowed Pre-proline 0 C--N 1.325 -0.487 0 O-C-N 124.501 1.125 . . . . 0.0 109.308 -179.97 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 75' ' ' PRO . . . . . 0.457 ' HA ' ' HE3' ' A' ' 69' ' ' LYS . 18.5 Cg_endo -74.97 57.93 4.71 Favored 'Trans proline' 0 C--N 1.36 1.148 0 O-C-N 124.487 1.783 . . . . 0.0 111.025 179.965 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 76' ' ' LEU . . . . . 0.7 ' C ' HG22 ' A' ' 77' ' ' THR . 4.9 mt -107.76 -39.02 5.7 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.472 1.108 . . . . 0.0 109.301 179.992 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 77' ' ' THR . . . . . 0.7 HG22 ' C ' ' A' ' 76' ' ' LEU . 0.0 OUTLIER 152.61 44.96 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.437 1.086 . . . . 0.0 110.407 -179.985 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 78' ' ' PHE . . . . . 0.585 ' O ' ' CD2' ' A' ' 70' ' ' TYR . 1.3 t80 -115.71 101.09 8.52 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.449 1.093 . . . . 0.0 110.992 -179.964 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 79' ' ' ASN . . . . . 0.589 ' OD1' ' CE1' ' A' ' 70' ' ' TYR . 4.6 t-20 -120.9 38.95 3.92 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.476 1.11 . . . . 0.0 109.346 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 80' ' ' SER . . . . . 0.424 ' CB ' HD23 ' A' ' 8' ' ' LEU . 19.7 m -153.04 94.22 1.82 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.462 1.102 . . . . 0.0 109.965 -179.956 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 81' ' ' VAL . . . . . 0.889 ' HA ' HD21 ' A' ' 84' ' ' LEU . 17.5 t -90.69 38.51 0.08 OUTLIER 'Isoleucine or valine' 0 C--N 1.324 -0.5 0 O-C-N 124.463 1.102 . . . . 0.0 109.286 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 82' ' ' VAL . . . . . 0.46 ' O ' ' ND2' ' A' ' 86' ' ' ASN . 0.4 OUTLIER -107.82 -42.47 5.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.497 1.123 . . . . 0.0 109.27 -179.979 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 83' ' ' GLU . . . . . 0.551 ' HG3' ' CE1' ' A' ' 87' ' ' HIS . 2.5 tt0 -49.3 -34.95 16.76 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.461 1.101 . . . . 0.0 110.351 179.998 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 84' ' ' LEU . . . . . 0.889 HD21 ' HA ' ' A' ' 81' ' ' VAL . 0.3 OUTLIER -79.25 -39.09 33.93 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.468 1.105 . . . . 0.0 109.312 179.96 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 85' ' ' ILE . . . . . 0.539 HD11 HD12 ' A' ' 104' ' ' LEU . 1.6 mm -45.88 -21.48 0.24 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.498 1.124 . . . . 0.0 109.327 179.986 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 86' ' ' ASN . . . . . 0.573 ' OD1' ' CD2' ' A' ' 87' ' ' HIS . 2.3 p30 -117.9 -43.13 2.78 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.483 1.114 . . . . 0.0 109.335 179.988 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 87' ' ' HIS . . . . . 0.573 ' CD2' ' OD1' ' A' ' 86' ' ' ASN . 41.8 m170 -66.55 -51.56 55.15 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.543 1.152 . . . . 0.0 109.615 179.969 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 88' ' ' TYR . . . . . 0.478 ' N ' ' O ' ' A' ' 84' ' ' LEU . 43.0 m-85 -123.25 83.97 2.2 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.474 1.109 . . . . 0.0 111.007 179.997 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 89' ' ' ARG . . . . . 0.67 ' C ' ' HE2' ' A' ' 103' ' ' LYS . 5.3 ptt180 -115.72 46.24 1.55 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.468 1.105 . . . . 0.0 110.294 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 90' ' ' ASN . . . . . 0.577 ' O ' ' CB ' ' A' ' 91' ' ' GLU . 1.8 t-20 151.18 116.95 0.0 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.566 1.166 . . . . 0.0 109.286 179.973 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 91' ' ' GLU . . . . . 0.577 ' CB ' ' O ' ' A' ' 90' ' ' ASN . 2.8 mm-40 154.99 -18.51 0.0 OUTLIER 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.499 1.124 . . . . 0.0 110.343 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 92' ' ' SER . . . . . 0.558 ' CB ' ' O ' ' A' ' 91' ' ' GLU . 1.1 p 89.48 160.9 0.05 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.527 1.142 . . . . 0.0 110.027 -179.995 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 93' ' ' LEU . . . . . 0.721 HD21 HD22 ' A' ' 100' ' ' LEU . 1.5 pp -127.58 16.52 7.0 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.504 1.128 . . . . 0.0 109.279 -179.982 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 94' ' ' ALA . . . . . . . . . . . . . . . -65.37 64.2 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.461 1.101 . . . . 0.0 109.304 179.981 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 95' ' ' GLN . . . . . 0.533 ' N ' ' O ' ' A' ' 93' ' ' LEU . 50.0 tp60 -66.53 -84.37 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.512 1.132 . . . . 0.0 110.326 179.976 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 96' ' ' TYR . . . . . 0.503 ' CE2' ' HG2' ' A' ' 95' ' ' GLN . 63.5 m-85 -91.46 -10.46 40.81 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.516 1.135 . . . . 0.0 111.0 -180.0 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 97' ' ' ASN . . . . . . . . . . . . . 1.9 m-20 -178.7 148.35 0.58 Allowed Pre-proline 0 C--N 1.325 -0.459 0 O-C-N 124.503 1.127 . . . . 0.0 109.286 179.997 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 98' ' ' PRO . . . . . . . . . . . . . 18.2 Cg_endo -75.0 48.19 1.94 Allowed 'Trans proline' 0 C--N 1.36 1.134 0 O-C-N 124.455 1.766 . . . . 0.0 111.004 -179.995 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 99' ' ' LYS . . . . . 0.474 ' HB2' ' CG ' ' B' ' 7' ' ' MET . 0.1 OUTLIER -54.43 -39.51 67.43 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.576 1.173 . . . . 0.0 109.304 -179.997 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 100' ' ' LEU . . . . . 0.776 HD12 ' HE1' ' B' ' 7' ' ' MET . 2.0 tt -125.3 -76.8 0.59 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.466 1.104 . . . . 0.0 109.269 -179.991 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 101' ' ' ASP . . . . . 0.528 ' C ' ' O ' ' A' ' 100' ' ' LEU . 36.9 t0 30.35 66.06 0.13 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.516 1.135 . . . . 0.0 109.288 -179.977 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 102' ' ' VAL . . . . . 0.86 HG11 ' HA ' ' A' ' 54' ' ' LYS . 0.2 OUTLIER -143.44 8.59 0.34 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.478 1.111 . . . . 0.0 109.326 179.991 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 103' ' ' LYS . . . . . 0.67 ' HE2' ' C ' ' A' ' 89' ' ' ARG . 0.4 OUTLIER 78.26 164.55 0.22 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.523 1.139 . . . . 0.0 109.325 -179.985 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 104' ' ' LEU . . . . . 0.631 ' HB3' ' CZ ' ' A' ' 35' ' ' PHE . 0.3 OUTLIER -160.29 27.24 0.17 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.493 1.121 . . . . 0.0 109.282 -179.974 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 105' ' ' LEU . . . . . 0.621 HD12 ' C ' ' A' ' 105' ' ' LEU . 2.7 pp -93.67 -0.11 56.22 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.516 1.135 . . . . 0.0 109.309 179.954 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 106' ' ' TYR . . . . . 0.493 ' O ' ' O ' ' A' ' 33' ' ' GLY . 21.4 t80 -124.75 72.1 61.13 Favored Pre-proline 0 C--N 1.325 -0.472 0 O-C-N 124.489 1.118 . . . . 0.0 110.99 -179.988 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 107' ' ' PRO . . . . . 0.442 ' CB ' ' HB2' ' A' ' 12' ' ' GLU . 18.4 Cg_endo -74.95 144.79 30.86 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.477 1.777 . . . . 0.0 111.059 179.948 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 108' ' ' VAL . . . . . 0.591 HG21 HD23 ' A' ' 27' ' ' LEU . 17.2 t -56.41 -34.73 41.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.483 1.115 . . . . 0.0 109.281 -179.981 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 109' ' ' SER . . . . . . . . . . . . . 37.3 t 44.0 44.08 5.84 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.524 1.14 . . . . 0.0 110.031 -179.987 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 110' ' ' LYS . . . . . 0.427 ' HB3' ' NE1' ' A' ' 15' ' ' TRP . 6.7 tptp 46.2 93.25 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.515 1.134 . . . . 0.0 109.287 179.969 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 111' ' ' TYR . . . . . . . . . . . . . 2.0 t80 . . . . . 0 C--N 1.325 -0.472 0 O-C-N 124.485 1.116 . . . . 0.0 110.974 179.996 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' B' B ' 1' ' ' GLU . . . . . . . . . . . . . 2.4 mm-40 . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 110.333 -0.247 . . . . 0.0 110.333 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' B' B ' 2' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -121.08 57.62 0.98 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.494 1.121 . . . . 0.0 110.322 -179.998 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 3' ' ' GLU . . . . . 0.45 ' CA ' ' HB3' ' A' ' 60' ' ' SER . 13.0 mt-10 -77.45 -121.99 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.495 1.122 . . . . 0.0 110.286 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 4' ' ' PTR . . . . . 0.828 ' O1P' ' CZ ' ' A' ' 20' ' ' ARG . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 5' ' ' MET . . . . . 0.523 ' HE3' ' CE ' ' B' ' 7' ' ' MET . 0.0 OUTLIER -123.96 121.91 26.32 Favored Pre-proline 0 C--N 1.324 -0.512 0 O-C-N 124.503 1.127 . . . . 0.0 111.006 179.988 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' B' B ' 6' ' ' PRO . . . . . 0.626 ' O ' ' HB3' ' B' ' 7' ' ' MET . 18.3 Cg_endo -75.0 108.85 2.81 Favored 'Trans proline' 0 C--N 1.36 1.166 0 O-C-N 124.49 1.784 . . . . 0.0 111.005 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 7' ' ' MET . . . . . 0.776 ' HE1' HD12 ' A' ' 100' ' ' LEU . 0.0 OUTLIER 169.34 152.39 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.513 1.133 . . . . 0.0 110.974 179.989 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' B' B ' 8' ' ' GLU . . . . . 0.503 ' HG2' ' N ' ' B' ' 9' ' ' ASP . 31.2 tt0 174.66 -99.29 0.0 OUTLIER 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.481 1.113 . . . . 0.0 110.29 179.962 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 9' ' ' ASP . . . . . 0.503 ' N ' ' HG2' ' B' ' 8' ' ' GLU . 1.3 t70 73.44 126.14 0.04 OUTLIER 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.439 1.087 . . . . 0.0 109.268 179.98 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 10' ' ' LEU . . . . . 0.676 ' HB2' HD22 ' A' ' 84' ' ' LEU . 1.6 pt? -36.75 137.47 0.31 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.46 1.1 . . . . 0.0 109.324 179.959 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 11' ' ' PTR . . . . . 0.646 ' CZ ' ' HZ2' ' A' ' 103' ' ' LYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 12' ' ' LEU . . . . . 0.968 HD23 ' OXT' ' B' ' 15' ' ' LEU . 0.5 OUTLIER 46.68 39.32 6.88 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.506 1.129 . . . . 0.0 109.314 -179.97 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' B' B ' 13' ' ' ASP . . . . . 0.411 ' O ' ' O ' ' B' ' 12' ' ' LEU . 5.2 p-10 43.22 -165.34 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.516 1.135 . . . . 0.0 109.277 -180.0 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 14' ' ' ILE . . . . . . . . . . . . . 3.2 tt -69.87 125.0 27.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.48 1.113 . . . . 0.0 109.26 -179.992 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 15' ' ' LEU . . . . . 0.968 ' OXT' HD23 ' B' ' 12' ' ' LEU . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.45 1.094 . . . . 0.0 109.28 179.952 . . . . . . . . 2 2 . 1 stop_ save_