data_2l8x_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 2l8x _Structure_validation_residue.Date_analyzed 2016-10-07 loop_ _Residue_analysis_software.Software_ID _Residue_analysis_software.Software_label _Residue_analysis_software.Method_ID _Residue_analysis_software.Method_label _Residue_analysis_software.Entry_ID _Residue_analysis_software.Structure_validation_oneline_list_ID 1 MolProbity . . ? 1 2 CYRANGE . . ? 1 stop_ loop_ _Residue_analysis.ID _Residue_analysis.PDB_model_num _Residue_analysis.Hydrogen_positions _Residue_analysis.MolProbity_flips _Residue_analysis.Cyrange_core_flag _Residue_analysis.Two_letter_chain_ID _Residue_analysis.PDB_strand_ID _Residue_analysis.PDB_residue_no _Residue_analysis.PDB_ins_code _Residue_analysis.PDB_residue_name _Residue_analysis.Assembly_ID _Residue_analysis.Entity_assembly_ID _Residue_analysis.Entity_ID _Residue_analysis.Comp_ID _Residue_analysis.Comp_index_ID _Residue_analysis.Clash_value _Residue_analysis.Clash_source_PDB_atom_name _Residue_analysis.Clash_destination_PDB_atom_name _Residue_analysis.Clash_destination_PDB_strand_ID _Residue_analysis.Clash_destination_PDB_residue_no _Residue_analysis.Clash_destination_PDB_ins_code _Residue_analysis.Clash_destination_PDB_residue_name _Residue_analysis.Cbeta_deviation_value _Residue_analysis.Rotamer_score _Residue_analysis.Rotamer_name _Residue_analysis.Ramachandran_phi _Residue_analysis.Ramachandran_psi _Residue_analysis.Ramachandran_score _Residue_analysis.Ramachandran_evaluation _Residue_analysis.Ramachandran_type _Residue_analysis.Bond_outlier_count _Residue_analysis.Worst_bond _Residue_analysis.Worst_bond_value _Residue_analysis.Worst_bond_sigma _Residue_analysis.Angle_outlier_count _Residue_analysis.Worst_angle _Residue_analysis.Worst_angle_value _Residue_analysis.Worst_angle_sigma _Residue_analysis.RNA_phosphate_perpendicular_outlier _Residue_analysis.RNA_suitness_score _Residue_analysis.RNA_suite_conformer _Residue_analysis.RNA_suite_triage _Residue_analysis.Max_b_factor _Residue_analysis.Tau_angle _Residue_analysis.Omega_dihedral _Residue_analysis.Disulfide_chi1 _Residue_analysis.Disulfide_chi2 _Residue_analysis.Disulfide_chi3 _Residue_analysis.Disulfide_ss_angle _Residue_analysis.Disulfide_ss _Residue_analysis.Disulfide_ss_angle_prime _Residue_analysis.Disulfide_chi2prime _Residue_analysis.Disulfide_chi1prime _Residue_analysis.Outlier_count_separate_geometry _Residue_analysis.Outlier_count _Residue_analysis.Entry_ID _Residue_analysis.Structure_validation_residue_list_ID . 001 nuclear orig core ' A' A ' 2' ' ' TRP . . . . . 0.641 ' CE3' ' N ' ' B' ' 31' ' ' ARG . 2.3 m95 . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 107.964 -1.125 . . . . 0.0 107.964 . . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . 0.559 ' HB2' ' CH2' ' B' ' 32' ' ' TRP . 10.2 m -134.15 175.92 9.05 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.484 1.115 . . . . 0.0 108.303 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 4' ' ' VAL . . . . . 0.465 ' CG2' ' HB3' ' A' ' 19' ' ' ARG . 0.9 OUTLIER -149.95 130.54 4.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.459 1.099 . . . . 0.0 109.302 179.993 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 1.8 m-85 -124.19 127.6 47.98 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.485 1.115 . . . . 0.0 110.972 179.977 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . 0.402 ' HA ' ' O ' ' B' ' 35' ' ' TYR . . . -127.0 149.32 49.94 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.494 1.121 . . . . 0.0 109.337 179.942 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 7' ' ' TYR . . . . . 0.562 ' CE2' HD21 ' A' ' 14' ' ' LEU . 7.1 t80 -148.89 116.18 6.13 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.48 1.113 . . . . 0.0 110.97 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 8' ' ' VAL . . . . . 0.461 ' CG1' ' HB3' ' B' ' 37' ' ' TYR . 11.8 t -118.19 133.87 63.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.522 1.139 . . . . 0.0 109.258 -179.972 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 9' ' ' ARG . . . . . 0.549 ' NH2' ' CD1' ' B' ' 40' ' ' ILE . 0.2 OUTLIER -147.77 118.32 7.47 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.522 1.139 . . . . 0.0 110.268 -179.996 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 10' ' ' ILE . . . . . 0.481 HD11 ' CE1' ' B' ' 37' ' ' TYR . 1.4 mt -150.01 153.49 10.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.484 1.115 . . . . 0.0 109.355 179.925 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 2.7 mpt_? 59.51 -82.9 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.495 1.122 . . . . 0.0 110.297 -179.977 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 12' ' ' GLY . . . . . 0.457 ' N ' ' O ' ' A' ' 10' ' ' ILE . . . -161.66 26.43 0.26 Allowed Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.493 1.121 . . . . 0.0 111.009 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 96.4 t -122.4 154.59 27.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.481 0.753 . . . . 0.0 109.305 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . 0.562 HD21 ' CE2' ' A' ' 7' ' ' TYR . 1.0 OUTLIER -139.33 111.89 7.72 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.474 1.109 . . . . 0.0 109.32 -179.984 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 15' ' ' VAL . . . . . 0.418 ' N ' HD11 ' A' ' 14' ' ' LEU . 1.7 t -113.4 94.18 2.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.551 1.157 . . . . 0.0 109.274 -179.977 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 16' ' ' ARG . . . . . 0.56 ' HG2' ' CD2' ' A' ' 7' ' ' TYR . 15.3 mtp-105 -90.0 102.7 15.4 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.518 1.136 . . . . 0.0 110.281 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 4.5 t80 -89.81 157.17 18.04 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.536 1.148 . . . . 0.0 111.022 179.968 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 9.3 ptm180 -152.14 172.59 16.11 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.507 1.129 . . . . 0.0 110.264 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . 0.469 ' CZ ' ' CZ2' ' A' ' 21' ' ' TRP . 0.0 OUTLIER 179.57 152.73 0.43 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.521 1.138 . . . . 0.0 110.328 179.997 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 59.9 m -150.64 157.1 42.58 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.505 1.128 . . . . 0.0 108.291 179.983 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 21' ' ' TRP . . . . . 0.469 ' CZ2' ' CZ ' ' A' ' 19' ' ' ARG . 1.2 m-90 . . . . . 0 C--N 1.325 -0.477 0 N-CA-C 108.026 -1.101 . . . . 0.0 108.026 179.954 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 31' ' ' ARG . . . . . 0.641 ' N ' ' CE3' ' A' ' 2' ' ' TRP . 0.9 OUTLIER . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 110.279 -0.267 . . . . 0.0 110.279 . . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' B' B ' 32' ' ' TRP . . . . . 0.559 ' CH2' ' HB2' ' A' ' 3' ' ' CYS . 26.8 m95 -138.73 104.91 5.22 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.536 1.147 . . . . 0.0 107.936 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' B' B ' 33' ' ' CYS . . . . . . . . . . . . . 1.7 m -88.92 152.41 21.74 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.511 1.132 . . . . 0.0 108.3 179.976 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 34' ' ' VAL . . . . . 0.558 ' CG2' ' CE1' ' B' ' 47' ' ' TYR . 2.9 m -150.46 121.87 1.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.479 1.112 . . . . 0.0 109.333 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' B' B ' 35' ' ' TYR . . . . . 0.402 ' O ' ' HA ' ' A' ' 6' ' ' ALA . 3.6 t80 -145.23 115.66 7.6 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.496 1.123 . . . . 0.0 110.982 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' B' B ' 36' ' ' ALA . . . . . 0.489 ' CB ' ' O ' ' A' ' 7' ' ' TYR . . . -133.87 162.14 32.84 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.529 1.143 . . . . 0.0 109.322 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' B' B ' 37' ' ' TYR . . . . . 0.571 ' CE1' HD11 ' B' ' 44' ' ' LEU . 17.9 t80 -148.87 80.19 1.43 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.545 1.153 . . . . 0.0 110.995 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' B' B ' 38' ' ' VAL . . . . . 0.403 ' HA ' ' O ' ' A' ' 9' ' ' ARG . 95.8 t -99.07 140.31 18.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.475 1.109 . . . . 0.0 109.32 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' B' B ' 39' ' ' ARG . . . . . . . . . . . . . 1.5 ttp180 -142.54 135.69 28.54 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.49 1.119 . . . . 0.0 110.301 -179.977 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 40' ' ' ILE . . . . . 0.549 ' CD1' ' NH2' ' A' ' 9' ' ' ARG . 0.2 OUTLIER -150.12 159.07 5.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.461 1.1 . . . . 0.0 109.306 -179.977 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' B' B ' 41' ' ' ARG . . . . . 0.424 ' N ' ' CG2' ' B' ' 40' ' ' ILE . 13.9 mmm180 54.38 -83.95 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.447 1.092 . . . . 0.0 110.291 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' B' B ' 42' ' ' GLY . . . . . 0.515 ' N ' ' O ' ' B' ' 40' ' ' ILE . . . -163.41 27.21 0.22 Allowed Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.486 1.116 . . . . 0.0 111.019 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' B' B ' 43' ' ' VAL . . . . . . . . . . . . . 0.9 OUTLIER -132.28 124.9 53.13 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.493 0.76 . . . . 0.0 109.329 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' B' B ' 44' ' ' LEU . . . . . 0.571 HD11 ' CE1' ' B' ' 37' ' ' TYR . 2.9 tp -100.35 116.44 32.33 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.47 1.106 . . . . 0.0 109.293 -179.98 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' B' B ' 45' ' ' VAL . . . . . . . . . . . . . 2.6 t -99.66 102.55 13.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.514 1.134 . . . . 0.0 109.285 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' B' B ' 46' ' ' ARG . . . . . 0.469 ' HG2' ' CD1' ' B' ' 44' ' ' LEU . 11.7 mtm180 -105.42 147.6 28.06 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.511 1.132 . . . . 0.0 110.259 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' B' B ' 47' ' ' TYR . . . . . 0.558 ' CE1' ' CG2' ' B' ' 34' ' ' VAL . 2.2 t80 -139.79 135.75 33.36 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.467 1.104 . . . . 0.0 111.036 179.954 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' B' B ' 48' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -151.0 123.03 8.2 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.457 1.098 . . . . 0.0 110.324 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' B' B ' 49' ' ' ARG . . . . . 0.564 ' CD ' ' N ' ' B' ' 50' ' ' CYS . 0.0 OUTLIER -178.13 149.98 0.57 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.476 1.11 . . . . 0.0 110.235 -179.995 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' B' B ' 50' ' ' CYS . . . . . 0.564 ' N ' ' CD ' ' B' ' 49' ' ' ARG . 51.7 m -139.17 136.32 34.95 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.507 1.129 . . . . 0.0 108.285 179.964 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' B' B ' 51' ' ' TRP . . . . . 0.557 ' CE2' ' NH2' ' B' ' 49' ' ' ARG . 3.7 m-90 . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.504 1.128 . . . . 0.0 108.011 179.995 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 2' ' ' TRP . . . . . 0.495 ' CB ' ' N ' ' B' ' 31' ' ' ARG . 3.6 m95 . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 107.955 -1.128 . . . . 0.0 107.955 . . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . 0.401 ' HA ' ' HA ' ' A' ' 20' ' ' CYS . 92.5 m -150.26 -173.67 4.51 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.53 1.144 . . . . 0.0 108.29 -179.971 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 4' ' ' VAL . . . . . 0.48 ' CG2' ' HB3' ' A' ' 19' ' ' ARG . 0.8 OUTLIER -142.8 132.76 22.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.476 1.11 . . . . 0.0 109.306 179.997 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 3.1 m-85 -123.69 126.07 45.91 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.496 1.123 . . . . 0.0 111.027 179.999 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -127.44 148.38 50.29 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.514 1.134 . . . . 0.0 109.321 179.978 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 7' ' ' TYR . . . . . 0.571 ' CD2' ' HG2' ' A' ' 16' ' ' ARG . 5.7 t80 -149.39 117.04 6.19 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.494 1.121 . . . . 0.0 110.991 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 8' ' ' VAL . . . . . 0.415 ' CG1' ' HB3' ' B' ' 37' ' ' TYR . 21.5 t -117.21 134.37 61.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.474 1.108 . . . . 0.0 109.259 -179.968 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 9' ' ' ARG . . . . . 0.436 ' C ' ' CG1' ' A' ' 10' ' ' ILE . 0.2 OUTLIER -146.79 117.1 7.4 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.583 1.177 . . . . 0.0 110.278 -179.989 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 10' ' ' ILE . . . . . 0.499 HD12 ' CD1' ' B' ' 37' ' ' TYR . 1.5 mt -150.32 152.61 11.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.475 1.11 . . . . 0.0 109.284 179.979 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 2.8 mpt_? 58.34 -83.56 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.451 1.094 . . . . 0.0 110.322 -179.969 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 12' ' ' GLY . . . . . 0.467 ' N ' ' O ' ' A' ' 10' ' ' ILE . . . -160.43 25.72 0.29 Allowed Glycine 0 CA--C 1.531 1.056 0 O-C-N 124.476 1.11 . . . . 0.0 110.993 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 45.0 t -120.69 154.7 24.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.568 0.805 . . . . 0.0 109.307 179.977 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . 0.524 HD23 ' CE2' ' A' ' 7' ' ' TYR . 1.2 tp -139.5 112.52 8.07 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.533 1.146 . . . . 0.0 109.26 -179.974 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 15' ' ' VAL . . . . . 0.415 ' N ' HD13 ' A' ' 14' ' ' LEU . 1.7 t -112.66 94.01 2.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.496 1.122 . . . . 0.0 109.326 -180.0 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 16' ' ' ARG . . . . . 0.571 ' HG2' ' CD2' ' A' ' 7' ' ' TYR . 1.0 OUTLIER -91.19 100.14 13.02 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.504 1.127 . . . . 0.0 110.339 179.993 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 4.1 t80 -89.91 158.55 17.37 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.479 1.112 . . . . 0.0 110.987 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 1.7 ptm180 -151.67 175.79 12.02 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.454 1.096 . . . . 0.0 110.322 179.977 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . 0.48 ' HB3' ' CG2' ' A' ' 4' ' ' VAL . 0.1 OUTLIER 179.78 158.71 0.72 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.496 1.123 . . . . 0.0 110.309 -179.994 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 20' ' ' CYS . . . . . 0.401 ' HA ' ' HA ' ' A' ' 3' ' ' CYS . 10.6 m -146.03 158.59 43.87 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.527 1.142 . . . . 0.0 108.244 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 21' ' ' TRP . . . . . . . . . . . . . 3.0 t90 . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.503 1.127 . . . . 0.0 108.039 179.952 . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' B' B ' 31' ' ' ARG . . . . . 0.501 ' CG ' ' O ' ' B' ' 51' ' ' TRP . 0.7 OUTLIER . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 110.295 -0.261 . . . . 0.0 110.295 . . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' B' B ' 32' ' ' TRP . . . . . . . . . . . . . 31.0 m95 -115.02 88.42 2.87 Favored 'General case' 0 C--N 1.326 -0.456 0 N-CA-C 107.986 -1.116 . . . . 0.0 107.986 179.967 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 33' ' ' CYS . . . . . . . . . . . . . 1.6 m -89.21 153.48 20.89 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.499 1.124 . . . . 0.0 108.276 179.994 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 34' ' ' VAL . . . . . 0.57 ' CG2' ' CZ ' ' B' ' 47' ' ' TYR . 16.8 m -150.14 119.5 0.98 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.526 1.141 . . . . 0.0 109.302 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' B' B ' 35' ' ' TYR . . . . . . . . . . . . . 5.0 t80 -142.75 114.28 7.96 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.505 1.128 . . . . 0.0 111.002 179.968 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 36' ' ' ALA . . . . . 0.501 ' CB ' ' O ' ' A' ' 7' ' ' TYR . . . -134.45 159.45 41.05 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.49 1.119 . . . . 0.0 109.302 179.979 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' B' B ' 37' ' ' TYR . . . . . 0.558 ' CE1' HD12 ' B' ' 44' ' ' LEU . 15.4 t80 -144.79 79.65 1.6 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.491 1.119 . . . . 0.0 111.031 179.998 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' B' B ' 38' ' ' VAL . . . . . 0.434 HG11 ' CD1' ' B' ' 40' ' ' ILE . 97.8 t -101.6 139.8 21.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.525 1.141 . . . . 0.0 109.29 -179.982 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' B' B ' 39' ' ' ARG . . . . . . . . . . . . . 6.4 ttp180 -133.39 133.43 42.39 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.533 1.146 . . . . 0.0 110.293 179.966 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 40' ' ' ILE . . . . . 0.536 ' O ' ' N ' ' B' ' 42' ' ' GLY . 3.0 mp -137.95 163.8 29.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.518 1.137 . . . . 0.0 109.306 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' B' B ' 41' ' ' ARG . . . . . 0.408 ' N ' ' CG2' ' B' ' 40' ' ' ILE . 42.1 mmm-85 39.61 -92.04 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.48 1.113 . . . . 0.0 110.302 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' B' B ' 42' ' ' GLY . . . . . 0.536 ' N ' ' O ' ' B' ' 40' ' ' ILE . . . -151.02 36.69 0.88 Allowed Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.51 1.131 . . . . 0.0 110.975 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' B' B ' 43' ' ' VAL . . . . . . . . . . . . . 1.0 OUTLIER -139.31 126.23 24.57 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.52 0.777 . . . . 0.0 109.325 179.939 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' B' B ' 44' ' ' LEU . . . . . 0.558 HD12 ' CE1' ' B' ' 37' ' ' TYR . 2.5 tp -100.14 120.85 40.51 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.477 1.11 . . . . 0.0 109.283 -179.984 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' B' B ' 45' ' ' VAL . . . . . . . . . . . . . 3.0 t -103.66 106.36 20.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.458 1.098 . . . . 0.0 109.335 179.961 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 46' ' ' ARG . . . . . 0.463 ' CZ ' HD23 ' B' ' 44' ' ' LEU . 2.5 mtm180 -109.9 113.57 26.41 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.439 1.087 . . . . 0.0 110.274 -179.942 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' B' B ' 47' ' ' TYR . . . . . 0.57 ' CZ ' ' CG2' ' B' ' 34' ' ' VAL . 4.4 t80 -100.45 136.78 39.79 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.54 1.15 . . . . 0.0 111.011 -180.0 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' B' B ' 48' ' ' ARG . . . . . . . . . . . . . 2.9 ptt-85 -151.04 126.15 9.88 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.515 1.135 . . . . 0.0 110.32 179.993 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' B' B ' 49' ' ' ARG . . . . . 0.644 ' NH2' ' CZ2' ' B' ' 51' ' ' TRP . 0.0 OUTLIER -175.86 155.13 1.61 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.455 1.097 . . . . 0.0 110.307 -179.968 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' B' B ' 50' ' ' CYS . . . . . 0.425 ' N ' ' CD ' ' B' ' 49' ' ' ARG . 85.3 m -150.38 143.3 24.75 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.513 1.133 . . . . 0.0 108.329 179.987 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' B' B ' 51' ' ' TRP . . . . . 0.644 ' CZ2' ' NH2' ' B' ' 49' ' ' ARG . 0.5 OUTLIER . . . . . 0 C--N 1.325 -0.462 0 N-CA-C 107.983 -1.117 . . . . 0.0 107.983 -179.96 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 2' ' ' TRP . . . . . 0.612 ' CE3' ' N ' ' B' ' 31' ' ' ARG . 1.7 m95 . . . . . 0 N--CA 1.452 -0.334 0 N-CA-C 107.972 -1.121 . . . . 0.0 107.972 . . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . 0.573 ' HB2' ' CH2' ' B' ' 32' ' ' TRP . 1.7 m -126.18 168.43 14.06 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.472 1.107 . . . . 0.0 108.295 180.0 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 4' ' ' VAL . . . . . 0.469 ' CG2' ' HB3' ' A' ' 19' ' ' ARG . 1.4 m -150.31 124.8 1.62 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.515 1.135 . . . . 0.0 109.273 -179.965 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 3.8 m-85 -121.63 138.0 54.51 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.467 1.104 . . . . 0.0 111.014 179.978 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . 0.419 ' CB ' ' HB3' ' A' ' 17' ' ' TYR . . . -131.45 144.38 51.13 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.519 1.137 . . . . 0.0 109.317 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 7' ' ' TYR . . . . . 0.523 ' CZ ' HG22 ' B' ' 38' ' ' VAL . 0.6 OUTLIER -142.96 108.62 5.1 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.504 1.127 . . . . 0.0 111.012 179.999 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 47.5 t -110.8 145.71 16.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.503 1.127 . . . . 0.0 109.282 -179.967 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 9' ' ' ARG . . . . . 0.458 ' HB3' ' CG2' ' B' ' 38' ' ' VAL . 9.6 ttt-85 -160.23 113.42 2.11 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.466 1.104 . . . . 0.0 110.282 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 10' ' ' ILE . . . . . 0.458 ' O ' ' N ' ' A' ' 12' ' ' GLY . 1.3 mt -143.63 151.65 16.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.53 1.144 . . . . 0.0 109.292 -179.973 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 2.1 mpt_? 57.5 -84.98 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.552 1.157 . . . . 0.0 110.297 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 12' ' ' GLY . . . . . 0.458 ' N ' ' O ' ' A' ' 10' ' ' ILE . . . -161.56 26.08 0.26 Allowed Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.476 1.11 . . . . 0.0 111.029 179.997 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 40.7 t -121.07 126.63 75.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.508 0.77 . . . . 0.0 109.276 -179.945 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . 0.446 HD11 ' CE1' ' A' ' 7' ' ' TYR . 0.4 OUTLIER -100.75 113.6 26.64 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.505 1.128 . . . . 0.0 109.318 179.977 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 15' ' ' VAL . . . . . 0.428 ' N ' HD12 ' A' ' 14' ' ' LEU . 2.8 t -119.99 92.54 2.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.481 1.113 . . . . 0.0 109.287 -179.96 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 24.6 mtp180 -102.55 117.64 35.14 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.512 1.133 . . . . 0.0 110.258 -179.949 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 17' ' ' TYR . . . . . 0.419 ' HB3' ' CB ' ' A' ' 6' ' ' ALA . 4.2 t80 -97.92 158.16 15.69 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.556 1.16 . . . . 0.0 111.011 179.992 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 1.4 ptp180 -151.3 158.25 43.58 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.49 1.119 . . . . 0.0 110.29 -179.974 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . 0.541 ' HD2' ' CZ3' ' A' ' 21' ' ' TRP . 0.0 OUTLIER 179.72 154.99 0.54 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.494 1.121 . . . . 0.0 110.32 -179.988 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 94.0 m -150.31 158.02 43.7 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.447 1.092 . . . . 0.0 108.304 -179.974 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 21' ' ' TRP . . . . . 0.541 ' CZ3' ' HD2' ' A' ' 19' ' ' ARG . 1.6 m-90 . . . . . 0 C--N 1.324 -0.509 0 O-C-N 124.51 1.131 . . . . 0.0 108.002 179.997 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' B' B ' 31' ' ' ARG . . . . . 0.612 ' N ' ' CE3' ' A' ' 2' ' ' TRP . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 110.286 -0.264 . . . . 0.0 110.286 . . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 32' ' ' TRP . . . . . 0.573 ' CH2' ' HB2' ' A' ' 3' ' ' CYS . 29.5 m95 -135.4 102.91 5.3 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.52 1.137 . . . . 0.0 107.974 -179.975 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 33' ' ' CYS . . . . . 0.437 ' HA ' ' CB ' ' B' ' 50' ' ' CYS . 1.7 m -89.46 152.54 21.41 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.474 1.109 . . . . 0.0 108.337 179.962 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 34' ' ' VAL . . . . . 0.572 HG21 ' CE1' ' B' ' 47' ' ' TYR . 33.2 m -150.4 123.86 1.44 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.488 1.117 . . . . 0.0 109.264 -179.976 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 35' ' ' TYR . . . . . 0.407 ' O ' ' HA ' ' A' ' 6' ' ' ALA . 1.7 t80 -142.53 112.53 6.99 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.52 1.138 . . . . 0.0 111.008 179.96 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 36' ' ' ALA . . . . . 0.412 ' CB ' ' O ' ' A' ' 7' ' ' TYR . . . -134.98 151.83 51.19 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.459 1.1 . . . . 0.0 109.309 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 37' ' ' TYR . . . . . 0.551 ' CE1' HD13 ' B' ' 44' ' ' LEU . 13.8 t80 -143.66 78.4 1.59 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.426 1.079 . . . . 0.0 110.989 -179.986 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 38' ' ' VAL . . . . . 0.523 HG22 ' CZ ' ' A' ' 7' ' ' TYR . 95.3 t -102.36 137.59 29.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.52 1.137 . . . . 0.0 109.301 -179.99 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 39' ' ' ARG . . . . . . . . . . . . . 12.8 ttp180 -126.31 133.33 51.42 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.497 1.123 . . . . 0.0 110.308 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' B' B ' 40' ' ' ILE . . . . . 0.547 ' O ' ' N ' ' B' ' 42' ' ' GLY . 2.6 mp -138.18 161.7 31.51 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.562 1.164 . . . . 0.0 109.308 179.954 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 41' ' ' ARG . . . . . 0.402 ' N ' ' CG2' ' B' ' 40' ' ' ILE . 0.5 OUTLIER 39.72 -91.25 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.478 1.111 . . . . 0.0 110.284 179.993 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' B' B ' 42' ' ' GLY . . . . . 0.547 ' N ' ' O ' ' B' ' 40' ' ' ILE . . . -151.49 36.64 0.86 Allowed Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.532 1.145 . . . . 0.0 111.043 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 43' ' ' VAL . . . . . . . . . . . . . 1.1 t -139.23 129.2 31.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.477 0.751 . . . . 0.0 109.293 -179.985 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' B' B ' 44' ' ' LEU . . . . . 0.551 HD13 ' CE1' ' B' ' 37' ' ' TYR . 2.3 tp -96.31 112.6 24.29 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.534 1.146 . . . . 0.0 109.305 179.955 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 45' ' ' VAL . . . . . . . . . . . . . 2.5 t -99.33 82.82 0.97 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.473 1.108 . . . . 0.0 109.295 179.983 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' B' B ' 46' ' ' ARG . . . . . 0.496 ' NH2' ' NH2' ' B' ' 48' ' ' ARG . 7.6 ttp180 -105.7 152.53 23.04 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.485 1.116 . . . . 0.0 110.288 -179.987 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 47' ' ' TYR . . . . . 0.572 ' CE1' HG21 ' B' ' 34' ' ' VAL . 6.6 t80 -139.65 141.55 37.04 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.512 1.132 . . . . 0.0 110.98 179.966 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 48' ' ' ARG . . . . . 0.496 ' NH2' ' NH2' ' B' ' 46' ' ' ARG . 0.0 OUTLIER -150.62 103.72 3.14 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.539 1.15 . . . . 0.0 110.297 -179.984 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' B' B ' 49' ' ' ARG . . . . . 0.414 ' HD2' ' N ' ' B' ' 50' ' ' CYS . 0.6 OUTLIER 179.77 167.26 1.2 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.492 1.12 . . . . 0.0 110.294 179.999 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' B' B ' 50' ' ' CYS . . . . . 0.437 ' CB ' ' HA ' ' B' ' 33' ' ' CYS . 3.0 m -141.08 131.17 24.71 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.53 1.144 . . . . 0.0 108.31 -179.988 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' B' B ' 51' ' ' TRP . . . . . 0.488 ' C ' ' CE3' ' B' ' 51' ' ' TRP . 1.0 OUTLIER . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.545 1.153 . . . . 0.0 108.026 179.977 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 2' ' ' TRP . . . . . 0.598 ' CD2' ' N ' ' B' ' 31' ' ' ARG . 3.8 m95 . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 108.03 -1.1 . . . . 0.0 108.03 . . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . 0.576 ' HB2' ' CZ2' ' B' ' 32' ' ' TRP . 1.8 m -129.55 171.65 12.37 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.501 1.126 . . . . 0.0 108.28 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 4' ' ' VAL . . . . . 0.469 ' CG2' ' HB3' ' A' ' 19' ' ' ARG . 1.7 m -150.05 121.83 1.25 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.476 1.11 . . . . 0.0 109.281 179.993 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 2.2 m-85 -115.49 130.53 56.91 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.483 1.115 . . . . 0.0 110.995 -179.99 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . 0.448 ' CB ' ' O ' ' B' ' 35' ' ' TYR . . . -125.87 144.61 50.59 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.519 1.137 . . . . 0.0 109.331 -179.986 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 7' ' ' TYR . . . . . 0.555 ' CE2' HD22 ' A' ' 14' ' ' LEU . 12.2 t80 -139.07 112.53 8.23 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.534 1.146 . . . . 0.0 111.013 -179.951 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 91.6 t -109.01 140.28 28.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.467 1.105 . . . . 0.0 109.287 -179.944 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 9' ' ' ARG . . . . . 0.422 ' O ' ' HA ' ' B' ' 38' ' ' VAL . 0.2 OUTLIER -151.31 110.54 3.93 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.499 1.125 . . . . 0.0 110.274 179.979 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 10' ' ' ILE . . . . . 0.501 HD13 ' CE1' ' B' ' 37' ' ' TYR . 1.2 mt -141.65 151.26 19.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.482 1.114 . . . . 0.0 109.307 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 3.7 mpt_? 57.55 -84.89 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.463 1.102 . . . . 0.0 110.261 179.94 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 12' ' ' GLY . . . . . 0.456 ' N ' ' O ' ' A' ' 10' ' ' ILE . . . -162.38 26.47 0.24 Allowed Glycine 0 CA--C 1.529 0.945 0 O-C-N 124.472 1.108 . . . . 0.0 111.055 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 40.3 t -123.7 126.33 72.66 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.466 0.745 . . . . 0.0 109.322 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . 0.555 HD22 ' CE2' ' A' ' 7' ' ' TYR . 0.6 OUTLIER -101.1 112.59 25.1 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.504 1.128 . . . . 0.0 109.32 -179.988 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 15' ' ' VAL . . . . . 0.415 ' N ' HD11 ' A' ' 14' ' ' LEU . 1.9 t -113.17 92.96 2.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.507 1.129 . . . . 0.0 109.267 -179.944 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 16' ' ' ARG . . . . . 0.509 ' HG2' ' CD2' ' A' ' 7' ' ' TYR . 5.5 mtm105 -93.92 110.54 22.2 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.458 1.099 . . . . 0.0 110.249 -179.98 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 3.8 t80 -96.1 159.15 15.11 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.534 1.146 . . . . 0.0 111.011 179.975 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -151.16 165.86 32.61 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.463 1.102 . . . . 0.0 110.293 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . 0.469 ' HB3' ' CG2' ' A' ' 4' ' ' VAL . 0.1 OUTLIER 179.7 155.77 0.57 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.479 1.112 . . . . 0.0 110.306 179.979 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 74.2 m -150.19 165.95 31.35 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.486 1.116 . . . . 0.0 108.318 179.975 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 21' ' ' TRP . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.494 1.122 . . . . 0.0 108.024 179.968 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' B' B ' 31' ' ' ARG . . . . . 0.598 ' N ' ' CD2' ' A' ' 2' ' ' TRP . 7.3 mmt180 . . . . . 0 N--CA 1.452 -0.342 0 N-CA-C 110.343 -0.243 . . . . 0.0 110.343 . . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' B' B ' 32' ' ' TRP . . . . . 0.576 ' CZ2' ' HB2' ' A' ' 3' ' ' CYS . 27.0 m95 -140.75 102.15 4.23 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.54 1.15 . . . . 0.0 108.007 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' B' B ' 33' ' ' CYS . . . . . . . . . . . . . 1.7 m -89.03 155.7 19.31 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.498 1.124 . . . . 0.0 108.298 179.974 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' B' B ' 34' ' ' VAL . . . . . 0.555 ' CG2' ' CE2' ' B' ' 47' ' ' TYR . 13.3 m -150.54 121.33 1.08 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.44 1.087 . . . . 0.0 109.337 179.977 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' B' B ' 35' ' ' TYR . . . . . 0.448 ' O ' ' CB ' ' A' ' 6' ' ' ALA . 13.6 t80 -138.68 113.87 9.46 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.469 1.105 . . . . 0.0 111.048 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' B' B ' 36' ' ' ALA . . . . . 0.427 ' CB ' ' O ' ' A' ' 7' ' ' TYR . . . -130.12 150.75 51.24 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.469 1.105 . . . . 0.0 109.347 179.982 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' B' B ' 37' ' ' TYR . . . . . 0.526 ' CZ ' HD13 ' B' ' 44' ' ' LEU . 25.4 t80 -135.91 82.8 1.97 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.475 1.11 . . . . 0.0 110.96 -179.993 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' B' B ' 38' ' ' VAL . . . . . 0.422 ' HA ' ' O ' ' A' ' 9' ' ' ARG . 94.2 t -102.62 140.26 21.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.453 1.096 . . . . 0.0 109.324 179.954 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' B' B ' 39' ' ' ARG . . . . . . . . . . . . . 1.3 ttp180 -136.22 136.92 40.31 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.561 1.163 . . . . 0.0 110.268 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' B' B ' 40' ' ' ILE . . . . . 0.534 ' O ' ' N ' ' B' ' 42' ' ' GLY . 0.6 OUTLIER -146.43 155.59 12.02 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.469 1.106 . . . . 0.0 109.294 -179.992 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' B' B ' 41' ' ' ARG . . . . . . . . . . . . . 15.3 mmm-85 51.22 -85.98 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.496 1.123 . . . . 0.0 110.33 -179.969 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' B' B ' 42' ' ' GLY . . . . . 0.534 ' N ' ' O ' ' B' ' 40' ' ' ILE . . . -159.48 29.6 0.4 Allowed Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.441 1.088 . . . . 0.0 110.976 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' B' B ' 43' ' ' VAL . . . . . . . . . . . . . 1.0 OUTLIER -132.43 125.76 54.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.503 0.766 . . . . 0.0 109.284 179.993 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' B' B ' 44' ' ' LEU . . . . . 0.526 HD13 ' CZ ' ' B' ' 37' ' ' TYR . 2.2 tp -100.27 117.7 35.02 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.534 1.146 . . . . 0.0 109.311 -179.986 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' B' B ' 45' ' ' VAL . . . . . . . . . . . . . 2.7 t -101.63 105.83 18.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.496 1.123 . . . . 0.0 109.298 -179.971 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' B' B ' 46' ' ' ARG . . . . . 0.439 ' CZ ' ' CB ' ' B' ' 46' ' ' ARG . 1.7 mtm105 -108.16 115.49 30.21 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.532 1.145 . . . . 0.0 110.306 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' B' B ' 47' ' ' TYR . . . . . 0.555 ' CE2' ' CG2' ' B' ' 34' ' ' VAL . 6.7 t80 -100.12 136.19 40.4 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.492 1.12 . . . . 0.0 110.994 -179.994 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' B' B ' 48' ' ' ARG . . . . . 0.42 ' CD ' ' O ' ' B' ' 48' ' ' ARG . 0.0 OUTLIER -149.96 119.44 6.92 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.456 1.098 . . . . 0.0 110.285 -179.99 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' B' B ' 49' ' ' ARG . . . . . 0.563 ' CD ' ' N ' ' B' ' 50' ' ' CYS . 0.0 OUTLIER -164.68 150.56 10.3 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.461 1.101 . . . . 0.0 110.324 179.997 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' B' B ' 50' ' ' CYS . . . . . 0.563 ' N ' ' CD ' ' B' ' 49' ' ' ARG . 58.7 m -144.48 136.55 26.16 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.486 1.116 . . . . 0.0 108.292 -179.987 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' B' B ' 51' ' ' TRP . . . . . 0.436 ' CE3' ' O ' ' B' ' 51' ' ' TRP . 2.2 t90 . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.514 1.134 . . . . 0.0 108.003 179.965 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 2' ' ' TRP . . . . . 0.488 ' CE3' ' N ' ' A' ' 2' ' ' TRP . 0.8 OUTLIER . . . . . 0 N--CA 1.454 -0.262 0 N-CA-C 107.981 -1.118 . . . . 0.0 107.981 . . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . 0.57 ' HB2' ' CZ2' ' B' ' 32' ' ' TRP . 1.7 m -106.44 168.44 9.16 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.562 1.163 . . . . 0.0 108.27 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 4' ' ' VAL . . . . . 0.508 ' CG2' ' O ' ' A' ' 4' ' ' VAL . 0.9 OUTLIER -147.37 115.09 1.07 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.491 1.12 . . . . 0.0 109.327 179.956 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 3.1 m-30 -99.27 118.09 35.18 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.509 1.131 . . . . 0.0 111.0 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -116.46 146.79 42.29 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.497 1.123 . . . . 0.0 109.294 -179.999 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 7' ' ' TYR . . . . . 0.569 ' CD2' ' HG2' ' A' ' 16' ' ' ARG . 25.0 t80 -148.03 105.73 3.69 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.497 1.123 . . . . 0.0 111.008 179.975 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 92.4 t -104.6 143.86 15.47 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.554 1.159 . . . . 0.0 109.29 179.995 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -155.74 107.69 2.6 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.524 1.14 . . . . 0.0 110.264 -179.947 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 10' ' ' ILE . . . . . 0.461 ' O ' ' N ' ' A' ' 12' ' ' GLY . 0.9 OUTLIER -137.08 149.36 26.15 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.514 1.134 . . . . 0.0 109.263 -179.998 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 2.8 mpt_? 58.65 -83.62 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.507 1.13 . . . . 0.0 110.294 179.951 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 12' ' ' GLY . . . . . 0.461 ' N ' ' O ' ' A' ' 10' ' ' ILE . . . -162.26 26.62 0.24 Allowed Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.527 1.142 . . . . 0.0 110.981 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 38.3 t -121.32 123.34 69.56 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.503 0.767 . . . . 0.0 109.309 179.955 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . 0.521 HD11 ' CZ ' ' A' ' 7' ' ' TYR . 0.4 OUTLIER -101.37 113.73 27.08 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.484 1.115 . . . . 0.0 109.322 -179.991 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 15' ' ' VAL . . . . . 0.422 ' N ' HD12 ' A' ' 14' ' ' LEU . 3.2 t -114.86 91.3 1.73 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.505 1.128 . . . . 0.0 109.346 179.959 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 16' ' ' ARG . . . . . 0.569 ' HG2' ' CD2' ' A' ' 7' ' ' TYR . 55.9 mtm-85 -94.53 117.3 29.91 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.509 1.131 . . . . 0.0 110.273 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 4.4 t80 -111.04 157.51 19.88 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.464 1.103 . . . . 0.0 111.034 179.919 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -152.91 87.15 1.27 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.448 1.093 . . . . 0.0 110.292 179.974 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -93.54 152.25 19.16 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.479 1.112 . . . . 0.0 110.279 -179.997 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 74.2 m -151.08 140.5 21.46 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.478 1.111 . . . . 0.0 108.283 179.968 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 21' ' ' TRP . . . . . 0.408 ' CZ3' ' CD1' ' A' ' 2' ' ' TRP . 10.1 p-90 . . . . . 0 C--N 1.326 -0.448 0 O-C-N 124.479 1.112 . . . . 0.0 108.004 179.982 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 31' ' ' ARG . . . . . . . . . . . . . 1.7 tpp180 . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 110.26 -0.274 . . . . 0.0 110.26 . . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' B' B ' 32' ' ' TRP . . . . . 0.57 ' CZ2' ' HB2' ' A' ' 3' ' ' CYS . 19.8 m95 -146.62 99.96 3.28 Favored 'General case' 0 C--N 1.325 -0.464 0 N-CA-C 107.963 -1.125 . . . . 0.0 107.963 -179.972 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' B' B ' 33' ' ' CYS . . . . . . . . . . . . . 1.7 m -89.42 161.82 16.09 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.488 1.118 . . . . 0.0 108.306 179.957 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 34' ' ' VAL . . . . . 0.566 HG22 ' CE2' ' B' ' 47' ' ' TYR . 21.9 m -150.35 119.25 0.92 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.545 1.153 . . . . 0.0 109.282 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' B' B ' 35' ' ' TYR . . . . . . . . . . . . . 2.4 t80 -132.03 109.29 9.92 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.493 1.121 . . . . 0.0 110.971 -179.975 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 36' ' ' ALA . . . . . . . . . . . . . . . -126.42 145.73 50.35 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.546 1.153 . . . . 0.0 109.319 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 37' ' ' TYR . . . . . 0.569 ' CE1' HD11 ' B' ' 44' ' ' LEU . 20.7 t80 -131.96 80.59 1.92 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.497 1.123 . . . . 0.0 110.985 -179.99 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' B' B ' 38' ' ' VAL . . . . . . . . . . . . . 94.5 t -98.18 140.89 17.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.514 1.134 . . . . 0.0 109.289 179.977 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 39' ' ' ARG . . . . . . . . . . . . . 1.1 ttp180 -141.12 136.01 31.48 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.522 1.139 . . . . 0.0 110.299 179.954 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 40' ' ' ILE . . . . . 0.525 ' O ' ' N ' ' B' ' 42' ' ' GLY . 0.5 OUTLIER -149.8 156.72 6.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.499 1.125 . . . . 0.0 109.301 179.956 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' B' B ' 41' ' ' ARG . . . . . . . . . . . . . 18.3 mmm180 54.72 -83.32 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.497 1.123 . . . . 0.0 110.294 179.995 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 42' ' ' GLY . . . . . 0.525 ' N ' ' O ' ' B' ' 40' ' ' ILE . . . -164.08 27.69 0.21 Allowed Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.502 1.126 . . . . 0.0 111.006 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' B' B ' 43' ' ' VAL . . . . . . . . . . . . . 1.0 OUTLIER -131.53 127.22 59.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.519 0.776 . . . . 0.0 109.331 179.956 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' B' B ' 44' ' ' LEU . . . . . 0.569 HD11 ' CE1' ' B' ' 37' ' ' TYR . 2.4 tp -100.22 116.85 33.17 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.518 1.136 . . . . 0.0 109.252 -179.915 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' B' B ' 45' ' ' VAL . . . . . . . . . . . . . 2.4 t -101.6 104.21 16.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.502 1.126 . . . . 0.0 109.308 179.973 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' B' B ' 46' ' ' ARG . . . . . 0.42 ' CG ' HD12 ' B' ' 44' ' ' LEU . 25.5 mtm180 -103.87 118.04 35.75 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.481 1.113 . . . . 0.0 110.294 -179.985 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' B' B ' 47' ' ' TYR . . . . . 0.566 ' CE2' HG22 ' B' ' 34' ' ' VAL . 5.0 t80 -97.15 136.97 36.9 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.463 1.102 . . . . 0.0 111.059 179.996 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' B' B ' 48' ' ' ARG . . . . . 0.476 ' C ' ' CD ' ' B' ' 48' ' ' ARG . 1.0 OUTLIER -150.34 113.32 4.81 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.49 1.119 . . . . 0.0 110.287 -179.955 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' B' B ' 49' ' ' ARG . . . . . 0.573 ' CD ' ' N ' ' B' ' 50' ' ' CYS . 0.0 OUTLIER -154.56 150.43 27.74 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.487 1.117 . . . . 0.0 110.309 179.981 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' B' B ' 50' ' ' CYS . . . . . 0.573 ' N ' ' CD ' ' B' ' 49' ' ' ARG . 56.5 m -148.95 137.27 20.97 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.461 1.101 . . . . 0.0 108.295 -179.954 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' B' B ' 51' ' ' TRP . . . . . . . . . . . . . 4.6 t90 . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.473 1.108 . . . . 0.0 108.039 179.933 . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 2' ' ' TRP . . . . . 0.657 ' CE3' ' N ' ' B' ' 31' ' ' ARG . 5.6 m95 . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 107.969 -1.123 . . . . 0.0 107.969 . . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . 0.563 ' HB2' ' CH2' ' B' ' 32' ' ' TRP . 11.4 m -134.88 175.52 9.49 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.53 1.144 . . . . 0.0 108.315 179.973 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 4' ' ' VAL . . . . . 0.453 ' CG2' ' HB3' ' A' ' 19' ' ' ARG . 0.9 OUTLIER -149.18 129.4 4.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.481 1.113 . . . . 0.0 109.294 179.956 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 1.8 m-85 -123.48 130.61 52.95 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.452 1.095 . . . . 0.0 110.989 -179.978 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . 0.404 ' HA ' ' O ' ' B' ' 35' ' ' TYR . . . -126.89 144.93 50.85 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.489 1.118 . . . . 0.0 109.311 180.0 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 7' ' ' TYR . . . . . 0.586 ' CE2' HG22 ' B' ' 38' ' ' VAL . 27.8 t80 -137.24 97.54 3.51 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.51 1.131 . . . . 0.0 110.968 -179.939 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 98.3 t -100.61 140.67 18.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.455 1.097 . . . . 0.0 109.32 179.96 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 9' ' ' ARG . . . . . 0.433 ' O ' ' HA ' ' B' ' 38' ' ' VAL . 5.1 ttt-85 -153.97 114.15 3.91 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.489 1.118 . . . . 0.0 110.299 -179.994 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 10' ' ' ILE . . . . . 0.447 ' O ' ' N ' ' A' ' 12' ' ' GLY . 1.3 mt -144.05 152.73 15.73 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.464 1.103 . . . . 0.0 109.261 -179.957 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 1.9 mpt_? 58.2 -84.51 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.517 1.136 . . . . 0.0 110.3 179.977 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 12' ' ' GLY . . . . . 0.447 ' N ' ' O ' ' A' ' 10' ' ' ILE . . . -163.57 27.17 0.22 Allowed Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.493 1.121 . . . . 0.0 111.027 179.987 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 41.5 t -125.64 128.49 72.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.489 0.758 . . . . 0.0 109.301 179.979 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . 0.569 HD11 ' CE1' ' A' ' 7' ' ' TYR . 0.7 OUTLIER -100.66 113.51 26.43 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.469 1.105 . . . . 0.0 109.292 -179.978 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 15' ' ' VAL . . . . . 0.437 ' N ' HD12 ' A' ' 14' ' ' LEU . 1.6 t -112.01 92.91 2.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.442 1.089 . . . . 0.0 109.336 179.98 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 37.4 mtp85 -96.07 109.99 22.31 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.513 1.133 . . . . 0.0 110.358 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 4.2 t80 -97.08 159.44 14.91 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.489 1.118 . . . . 0.0 110.957 -179.956 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 12.5 ptt180 -151.97 173.26 15.07 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.485 1.116 . . . . 0.0 110.251 -179.998 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . 0.453 ' HB3' ' CG2' ' A' ' 4' ' ' VAL . 0.0 OUTLIER 179.56 152.51 0.42 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.524 1.14 . . . . 0.0 110.302 179.954 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 69.7 m -150.61 159.97 44.14 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.517 1.136 . . . . 0.0 108.301 -179.967 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 21' ' ' TRP . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 C--N 1.326 -0.45 0 N-CA-C 108.01 -1.108 . . . . 0.0 108.01 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' B' B ' 31' ' ' ARG . . . . . 0.657 ' N ' ' CE3' ' A' ' 2' ' ' TRP . 1.0 OUTLIER . . . . . 0 N--CA 1.453 -0.28 0 N-CA-C 110.324 -0.25 . . . . 0.0 110.324 . . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 32' ' ' TRP . . . . . 0.563 ' CH2' ' HB2' ' A' ' 3' ' ' CYS . 27.7 m95 -131.06 105.28 7.61 Favored 'General case' 0 C--N 1.325 -0.485 0 N-CA-C 107.954 -1.128 . . . . 0.0 107.954 -179.931 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 33' ' ' CYS . . . . . . . . . . . . . 1.7 m -89.93 153.83 20.32 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.51 1.131 . . . . 0.0 108.259 179.991 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' B' B ' 34' ' ' VAL . . . . . 0.43 HG22 ' CZ ' ' B' ' 47' ' ' TYR . 11.2 m -150.59 122.69 1.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.491 1.119 . . . . 0.0 109.325 179.979 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 35' ' ' TYR . . . . . 0.404 ' O ' ' HA ' ' A' ' 6' ' ' ALA . 4.7 t80 -144.25 116.19 8.32 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.485 1.116 . . . . 0.0 110.972 -179.977 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 36' ' ' ALA . . . . . . . . . . . . . . . -132.42 144.17 50.32 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.552 1.157 . . . . 0.0 109.297 179.958 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' B' B ' 37' ' ' TYR . . . . . 0.53 ' CE2' HD21 ' B' ' 44' ' ' LEU . 23.5 t80 -133.7 82.0 1.96 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.438 1.086 . . . . 0.0 110.989 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 38' ' ' VAL . . . . . 0.586 HG22 ' CE2' ' A' ' 7' ' ' TYR . 93.8 t -101.43 142.2 16.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.52 1.137 . . . . 0.0 109.285 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 39' ' ' ARG . . . . . . . . . . . . . 1.5 ttp180 -137.55 137.71 38.87 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.464 1.102 . . . . 0.0 110.314 -179.998 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' B' B ' 40' ' ' ILE . . . . . 0.539 ' O ' ' N ' ' B' ' 42' ' ' GLY . 0.6 OUTLIER -150.28 155.12 7.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.538 1.149 . . . . 0.0 109.311 -179.99 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' B' B ' 41' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER 53.43 -83.78 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.503 1.127 . . . . 0.0 110.31 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 42' ' ' GLY . . . . . 0.539 ' N ' ' O ' ' B' ' 40' ' ' ILE . . . -162.19 27.41 0.26 Allowed Glycine 0 CA--C 1.529 0.952 0 O-C-N 124.498 1.123 . . . . 0.0 111.035 179.986 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 43' ' ' VAL . . . . . . . . . . . . . 1.0 OUTLIER -131.66 128.9 61.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.443 0.731 . . . . 0.0 109.302 -179.97 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 44' ' ' LEU . . . . . 0.53 HD21 ' CE2' ' B' ' 37' ' ' TYR . 2.6 tp -100.03 113.19 25.61 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.472 1.107 . . . . 0.0 109.306 179.992 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 45' ' ' VAL . . . . . . . . . . . . . 2.2 t -89.91 96.94 6.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.527 1.142 . . . . 0.0 109.299 -179.98 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' B' B ' 46' ' ' ARG . . . . . 0.406 ' HG3' ' CD1' ' B' ' 44' ' ' LEU . 30.3 mtm180 -98.11 141.79 30.61 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.542 1.151 . . . . 0.0 110.277 -179.972 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 47' ' ' TYR . . . . . 0.43 ' CZ ' HG22 ' B' ' 34' ' ' VAL . 4.6 t80 -139.78 135.84 33.47 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.536 1.147 . . . . 0.0 110.989 -179.995 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 48' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -150.3 134.81 17.33 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.476 1.11 . . . . 0.0 110.261 -180.0 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 49' ' ' ARG . . . . . 0.563 ' CD ' ' N ' ' B' ' 50' ' ' CYS . 0.0 OUTLIER -175.35 149.53 1.04 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.476 1.11 . . . . 0.0 110.296 -179.997 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' B' B ' 50' ' ' CYS . . . . . 0.563 ' N ' ' CD ' ' B' ' 49' ' ' ARG . 64.1 m -150.36 138.55 20.3 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.485 1.115 . . . . 0.0 108.282 -179.966 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' B' B ' 51' ' ' TRP . . . . . 0.596 ' CE3' ' O ' ' B' ' 51' ' ' TRP . 5.6 t90 . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.554 1.159 . . . . 0.0 108.022 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 2' ' ' TRP . . . . . 0.763 ' CD1' ' CZ3' ' A' ' 21' ' ' TRP . 5.8 m95 . . . . . 0 N--CA 1.454 -0.27 0 N-CA-C 107.948 -1.13 . . . . 0.0 107.948 . . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . 0.575 ' HB2' ' CH2' ' B' ' 32' ' ' TRP . 1.7 m -148.78 158.36 44.1 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.489 1.118 . . . . 0.0 108.28 179.96 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 4' ' ' VAL . . . . . 0.466 ' CG1' ' HB2' ' B' ' 33' ' ' CYS . 2.2 m -145.1 122.79 4.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.529 1.143 . . . . 0.0 109.291 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 8.8 m-85 -113.88 142.18 46.42 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.513 1.133 . . . . 0.0 111.027 179.931 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . 0.449 ' CB ' ' HB3' ' A' ' 17' ' ' TYR . . . -136.94 141.05 42.64 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.456 1.098 . . . . 0.0 109.331 -179.966 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 7' ' ' TYR . . . . . 0.403 ' C ' ' CD1' ' A' ' 7' ' ' TYR . 1.2 t80 -140.79 93.77 2.64 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.493 1.121 . . . . 0.0 110.974 -179.966 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 8' ' ' VAL . . . . . 0.458 ' CG1' ' HB3' ' B' ' 37' ' ' TYR . 2.4 t -99.7 125.2 53.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.475 1.109 . . . . 0.0 109.289 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 9' ' ' ARG . . . . . 0.438 ' C ' ' CG1' ' A' ' 10' ' ' ILE . 40.3 ttt-85 -141.28 128.27 20.68 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.481 1.113 . . . . 0.0 110.313 -179.977 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 10' ' ' ILE . . . . . 0.462 ' O ' ' N ' ' A' ' 12' ' ' GLY . 1.4 mt -150.53 153.04 10.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.488 1.118 . . . . 0.0 109.338 -179.991 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 9.1 mmt180 53.55 -88.63 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.463 1.102 . . . . 0.0 110.312 -179.946 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 12' ' ' GLY . . . . . 0.462 ' N ' ' O ' ' A' ' 10' ' ' ILE . . . -154.89 21.82 0.6 Allowed Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.445 1.091 . . . . 0.0 111.026 -179.975 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 38.8 t -112.13 123.89 68.32 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.498 0.763 . . . . 0.0 109.267 -179.972 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . 0.467 ' CD1' ' HG3' ' A' ' 16' ' ' ARG . 0.3 OUTLIER -101.11 117.86 35.84 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.507 1.129 . . . . 0.0 109.314 179.979 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 15' ' ' VAL . . . . . 0.434 ' N ' HD11 ' A' ' 14' ' ' LEU . 2.8 t -129.37 98.94 4.31 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.457 1.098 . . . . 0.0 109.318 179.978 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 16' ' ' ARG . . . . . 0.467 ' HG3' ' CD1' ' A' ' 14' ' ' LEU . 26.7 mtp180 -104.94 121.61 44.08 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.54 1.15 . . . . 0.0 110.353 179.985 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 17' ' ' TYR . . . . . 0.449 ' HB3' ' CB ' ' A' ' 6' ' ' ALA . 4.2 t80 -102.62 156.4 17.65 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.486 1.116 . . . . 0.0 111.007 -179.948 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -151.46 162.0 41.71 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.503 1.127 . . . . 0.0 110.306 179.981 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 179.88 152.92 0.47 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.503 1.127 . . . . 0.0 110.326 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 99.1 m -150.29 157.61 43.26 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.527 1.142 . . . . 0.0 108.301 -179.953 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 21' ' ' TRP . . . . . 0.763 ' CZ3' ' CD1' ' A' ' 2' ' ' TRP . 2.6 t90 . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.512 1.133 . . . . 0.0 108.004 -179.951 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 31' ' ' ARG . . . . . 0.6 ' N ' ' CD2' ' A' ' 2' ' ' TRP . 0.7 OUTLIER . . . . . 0 N--CA 1.453 -0.308 0 N-CA-C 110.268 -0.271 . . . . 0.0 110.268 . . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' B' B ' 32' ' ' TRP . . . . . 0.575 ' CH2' ' HB2' ' A' ' 3' ' ' CYS . 31.9 m95 -130.26 152.97 49.1 Favored 'General case' 0 C--N 1.325 -0.478 0 N-CA-C 107.962 -1.125 . . . . 0.0 107.962 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' B' B ' 33' ' ' CYS . . . . . 0.466 ' HB2' ' CG1' ' A' ' 4' ' ' VAL . 1.6 m -148.84 152.68 36.9 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.525 1.14 . . . . 0.0 108.341 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' B' B ' 34' ' ' VAL . . . . . 0.573 HG23 ' CE2' ' B' ' 47' ' ' TYR . 3.2 m -150.67 120.6 0.97 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.507 1.129 . . . . 0.0 109.289 -179.966 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' B' B ' 35' ' ' TYR . . . . . 0.407 ' O ' ' HA ' ' A' ' 6' ' ' ALA . 3.8 t80 -141.1 106.25 4.99 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.53 1.144 . . . . 0.0 111.036 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' B' B ' 36' ' ' ALA . . . . . . . . . . . . . . . -127.61 156.11 42.81 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.533 1.146 . . . . 0.0 109.319 -179.971 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 37' ' ' TYR . . . . . 0.58 ' CZ ' ' CD2' ' B' ' 44' ' ' LEU . 7.1 t80 -150.03 72.31 1.11 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.47 1.106 . . . . 0.0 110.973 -179.97 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' B' B ' 38' ' ' VAL . . . . . . . . . . . . . 61.6 t -91.89 147.1 5.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.491 1.119 . . . . 0.0 109.285 179.987 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 39' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -141.14 136.79 32.22 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.503 1.127 . . . . 0.0 110.291 -179.966 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' B' B ' 40' ' ' ILE . . . . . 0.538 ' O ' ' N ' ' B' ' 42' ' ' GLY . 0.7 OUTLIER -150.56 154.45 8.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.503 1.127 . . . . 0.0 109.335 179.953 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' B' B ' 41' ' ' ARG . . . . . . . . . . . . . 13.0 mmm180 53.82 -83.32 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.494 1.121 . . . . 0.0 110.303 -179.984 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 42' ' ' GLY . . . . . 0.538 ' N ' ' O ' ' B' ' 40' ' ' ILE . . . -163.06 27.52 0.23 Allowed Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.525 1.141 . . . . 0.0 111.008 -179.985 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' B' B ' 43' ' ' VAL . . . . . . . . . . . . . 1.0 OUTLIER -131.81 128.58 60.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.49 0.759 . . . . 0.0 109.314 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' B' B ' 44' ' ' LEU . . . . . 0.58 ' CD2' ' CZ ' ' B' ' 37' ' ' TYR . 1.7 tp -100.18 117.3 34.13 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.121 . . . . 0.0 109.315 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' B' B ' 45' ' ' VAL . . . . . . . . . . . . . 2.3 t -102.36 95.83 4.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.449 1.093 . . . . 0.0 109.337 179.99 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 46' ' ' ARG . . . . . . . . . . . . . 1.1 ptm180 -109.87 150.95 27.68 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.507 1.129 . . . . 0.0 110.296 -179.998 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' B' B ' 47' ' ' TYR . . . . . 0.573 ' CE2' HG23 ' B' ' 34' ' ' VAL . 4.4 t80 -139.73 142.86 36.81 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.523 1.139 . . . . 0.0 111.027 179.978 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' B' B ' 48' ' ' ARG . . . . . 0.476 ' CD ' ' C ' ' B' ' 47' ' ' TYR . 0.0 OUTLIER -150.09 112.19 4.62 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.512 1.132 . . . . 0.0 110.323 -179.978 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' B' B ' 49' ' ' ARG . . . . . 0.572 ' CD ' ' N ' ' B' ' 50' ' ' CYS . 0.0 OUTLIER -161.28 150.15 16.19 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.483 1.114 . . . . 0.0 110.296 -179.961 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' B' B ' 50' ' ' CYS . . . . . 0.572 ' N ' ' CD ' ' B' ' 49' ' ' ARG . 73.3 m -147.1 141.89 26.81 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.457 1.098 . . . . 0.0 108.33 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' B' B ' 51' ' ' TRP . . . . . 0.487 ' O ' ' CG ' ' B' ' 31' ' ' ARG . 4.7 t90 . . . . . 0 C--N 1.325 -0.457 0 O-C-N 124.515 1.134 . . . . 0.0 107.972 -179.967 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 2' ' ' TRP . . . . . 0.604 ' CD2' ' N ' ' B' ' 31' ' ' ARG . 15.2 m95 . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 107.969 -1.122 . . . . 0.0 107.969 . . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . 0.566 ' HB2' ' CH2' ' B' ' 32' ' ' TRP . 1.8 m -131.64 171.88 12.93 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.465 1.103 . . . . 0.0 108.349 179.977 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 4' ' ' VAL . . . . . 0.475 ' CG2' ' HB3' ' A' ' 19' ' ' ARG . 2.0 m -150.33 119.53 0.95 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.479 1.112 . . . . 0.0 109.309 -179.974 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 2.6 m-85 -113.59 134.73 54.54 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.552 1.157 . . . . 0.0 110.991 179.981 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -128.69 146.95 50.74 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.505 1.128 . . . . 0.0 109.292 179.982 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 7' ' ' TYR . . . . . 0.564 ' CE2' HD23 ' A' ' 14' ' ' LEU . 12.5 t80 -147.58 114.45 6.11 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.528 1.143 . . . . 0.0 111.045 179.97 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 8' ' ' VAL . . . . . 0.444 ' CG1' ' HB3' ' B' ' 37' ' ' TYR . 21.4 t -113.85 134.74 55.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.466 1.104 . . . . 0.0 109.303 -179.988 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 9' ' ' ARG . . . . . 0.417 ' O ' ' HA ' ' B' ' 38' ' ' VAL . 0.2 OUTLIER -148.54 112.32 5.1 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.527 1.142 . . . . 0.0 110.266 -179.965 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 10' ' ' ILE . . . . . 0.47 ' CG2' ' HB3' ' B' ' 39' ' ' ARG . 1.4 mt -145.14 154.23 14.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.562 1.164 . . . . 0.0 109.287 179.984 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 4.2 mpt_? 57.43 -84.97 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.533 1.145 . . . . 0.0 110.287 179.979 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 12' ' ' GLY . . . . . 0.458 ' N ' ' O ' ' A' ' 10' ' ' ILE . . . -158.59 24.59 0.36 Allowed Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.489 1.118 . . . . 0.0 111.015 179.969 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 25.2 t -119.82 154.86 22.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.493 0.761 . . . . 0.0 109.279 179.995 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . 0.564 HD23 ' CE2' ' A' ' 7' ' ' TYR . 1.3 tp -139.15 111.31 7.41 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.543 1.152 . . . . 0.0 109.287 179.998 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 15' ' ' VAL . . . . . 0.424 ' N ' HD12 ' A' ' 14' ' ' LEU . 1.7 t -112.13 93.88 2.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.49 1.119 . . . . 0.0 109.319 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 16' ' ' ARG . . . . . 0.561 ' HG2' ' CD2' ' A' ' 7' ' ' TYR . 10.0 mtm180 -89.74 101.89 14.58 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.481 1.113 . . . . 0.0 110.317 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 4.0 t80 -90.19 156.98 17.95 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.496 1.122 . . . . 0.0 111.006 179.993 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 24.6 mtt180 -150.79 162.92 39.82 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.537 1.148 . . . . 0.0 110.304 179.996 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . 0.475 ' HB3' ' CG2' ' A' ' 4' ' ' VAL . 0.0 OUTLIER 179.56 156.03 0.56 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.549 1.156 . . . . 0.0 110.276 179.995 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 73.4 m -150.12 161.22 42.81 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.523 1.139 . . . . 0.0 108.282 -179.968 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 21' ' ' TRP . . . . . 0.452 ' C ' ' CE3' ' A' ' 21' ' ' TRP . 1.3 t90 . . . . . 0 C--N 1.324 -0.514 0 O-C-N 124.514 1.134 . . . . 0.0 108.008 -180.0 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 31' ' ' ARG . . . . . 0.604 ' N ' ' CD2' ' A' ' 2' ' ' TRP . 1.5 mtm180 . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 110.301 -0.259 . . . . 0.0 110.301 . . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 32' ' ' TRP . . . . . 0.566 ' CH2' ' HB2' ' A' ' 3' ' ' CYS . 26.5 m95 -132.72 101.34 5.24 Favored 'General case' 0 C--N 1.325 -0.467 0 N-CA-C 107.957 -1.127 . . . . 0.0 107.957 -179.97 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' B' B ' 33' ' ' CYS . . . . . . . . . . . . . 1.7 m -89.46 154.09 20.31 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.455 1.097 . . . . 0.0 108.276 -179.966 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 34' ' ' VAL . . . . . 0.653 ' CG2' ' CE2' ' B' ' 47' ' ' TYR . 24.0 m -150.26 121.74 1.19 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.497 1.123 . . . . 0.0 109.264 179.981 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' B' B ' 35' ' ' TYR . . . . . . . . . . . . . 2.8 t80 -139.0 109.18 6.41 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.469 1.105 . . . . 0.0 110.996 179.974 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 36' ' ' ALA . . . . . 0.409 ' CB ' ' O ' ' A' ' 7' ' ' TYR . . . -129.32 144.99 51.45 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.528 1.142 . . . . 0.0 109.237 -179.971 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' B' B ' 37' ' ' TYR . . . . . 0.592 ' CE2' ' CD ' ' B' ' 46' ' ' ARG . 13.6 t80 -129.74 82.38 2.07 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.491 1.12 . . . . 0.0 111.002 179.968 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' B' B ' 38' ' ' VAL . . . . . 0.417 ' HA ' ' O ' ' A' ' 9' ' ' ARG . 75.3 t -96.78 141.02 16.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.463 1.102 . . . . 0.0 109.312 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' B' B ' 39' ' ' ARG . . . . . 0.47 ' HB3' ' CG2' ' A' ' 10' ' ' ILE . 1.6 ttm-85 -150.42 125.39 9.88 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.474 1.109 . . . . 0.0 110.338 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' B' B ' 40' ' ' ILE . . . . . 0.501 ' O ' ' N ' ' B' ' 42' ' ' GLY . 0.3 OUTLIER -147.91 161.57 7.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.529 1.143 . . . . 0.0 109.315 -179.977 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' B' B ' 41' ' ' ARG . . . . . 0.455 ' N ' ' CG2' ' B' ' 40' ' ' ILE . 17.8 mmm180 52.45 -87.06 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.517 1.135 . . . . 0.0 110.289 -180.0 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' B' B ' 42' ' ' GLY . . . . . 0.501 ' N ' ' O ' ' B' ' 40' ' ' ILE . . . -158.95 24.6 0.34 Allowed Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.529 1.143 . . . . 0.0 111.022 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' B' B ' 43' ' ' VAL . . . . . . . . . . . . . 0.8 OUTLIER -126.13 118.34 51.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.516 0.774 . . . . 0.0 109.281 -179.965 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' B' B ' 44' ' ' LEU . . . . . 0.517 ' CD1' ' CG ' ' B' ' 46' ' ' ARG . 3.2 tp -100.91 111.61 23.86 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.46 1.1 . . . . 0.0 109.326 179.97 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' B' B ' 45' ' ' VAL . . . . . . . . . . . . . 1.4 t -101.33 103.52 15.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.532 1.145 . . . . 0.0 109.275 179.997 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 46' ' ' ARG . . . . . 0.592 ' CD ' ' CE2' ' B' ' 37' ' ' TYR . 63.4 mtm180 -110.38 113.07 25.44 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.444 1.09 . . . . 0.0 110.316 179.979 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' B' B ' 47' ' ' TYR . . . . . 0.653 ' CE2' ' CG2' ' B' ' 34' ' ' VAL . 2.9 t80 -100.37 133.59 44.57 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.527 1.142 . . . . 0.0 110.972 -179.959 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' B' B ' 48' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -150.76 109.37 3.82 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.458 1.099 . . . . 0.0 110.305 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' B' B ' 49' ' ' ARG . . . . . 0.431 ' NE ' ' HA ' ' B' ' 49' ' ' ARG . 3.4 tpp180 179.87 169.29 1.2 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 0.0 110.262 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' B' B ' 50' ' ' CYS . . . . . . . . . . . . . 3.3 m -145.01 133.78 22.28 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.487 1.117 . . . . 0.0 108.298 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' B' B ' 51' ' ' TRP . . . . . . . . . . . . . 6.4 t90 . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.543 1.152 . . . . 0.0 107.979 -179.985 . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 2' ' ' TRP . . . . . 0.483 ' CE3' ' N ' ' A' ' 2' ' ' TRP . 0.8 OUTLIER . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 107.964 -1.124 . . . . 0.0 107.964 . . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . 0.572 ' HB2' ' CH2' ' B' ' 32' ' ' TRP . 1.8 m -118.93 169.26 10.04 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.519 1.137 . . . . 0.0 108.34 179.969 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 4' ' ' VAL . . . . . 0.47 ' CG2' ' HB3' ' A' ' 19' ' ' ARG . 1.7 m -150.1 123.35 1.45 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.465 1.103 . . . . 0.0 109.334 179.962 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 3.1 m-85 -117.01 131.31 56.98 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.491 1.12 . . . . 0.0 111.016 179.997 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . 0.408 ' HA ' ' O ' ' B' ' 35' ' ' TYR . . . -126.25 146.82 49.84 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.501 1.126 . . . . 0.0 109.332 179.995 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 7' ' ' TYR . . . . . 0.563 ' CD2' ' HG2' ' A' ' 16' ' ' ARG . 19.2 t80 -145.19 110.71 5.33 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.568 1.168 . . . . 0.0 111.029 179.985 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 54.0 t -108.72 145.02 16.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.474 1.108 . . . . 0.0 109.333 179.992 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -157.46 111.14 2.57 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.508 1.13 . . . . 0.0 110.347 179.986 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 10' ' ' ILE . . . . . 0.468 ' O ' ' N ' ' A' ' 12' ' ' GLY . 1.0 OUTLIER -141.63 148.86 20.5 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.52 1.138 . . . . 0.0 109.311 -179.978 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 11' ' ' ARG . . . . . 0.401 ' HD3' ' N ' ' A' ' 11' ' ' ARG . 7.1 mmt180 60.67 -80.38 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.505 1.128 . . . . 0.0 110.304 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 12' ' ' GLY . . . . . 0.468 ' N ' ' O ' ' A' ' 10' ' ' ILE . . . -166.77 28.4 0.18 Allowed Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.494 1.121 . . . . 0.0 111.05 179.996 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 39.1 t -124.71 124.77 68.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.507 0.769 . . . . 0.0 109.267 -179.975 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . 0.561 HD11 ' CE2' ' A' ' 7' ' ' TYR . 0.6 OUTLIER -101.15 112.59 25.1 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.507 1.129 . . . . 0.0 109.305 179.986 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 15' ' ' VAL . . . . . 0.427 ' N ' HD12 ' A' ' 14' ' ' LEU . 2.4 t -112.86 91.43 1.75 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.449 1.093 . . . . 0.0 109.295 -179.991 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 16' ' ' ARG . . . . . 0.563 ' HG2' ' CD2' ' A' ' 7' ' ' TYR . 30.1 mtm-85 -92.56 113.14 25.34 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.538 1.149 . . . . 0.0 110.294 -179.973 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 4.1 t80 -101.63 157.9 16.49 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.469 1.105 . . . . 0.0 110.99 -179.994 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -150.83 164.42 36.29 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.51 1.131 . . . . 0.0 110.311 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . 0.47 ' HB3' ' CG2' ' A' ' 4' ' ' VAL . 0.0 OUTLIER 179.66 154.76 0.52 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 0.0 110.327 179.995 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 79.4 m -150.23 154.65 38.31 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.512 1.133 . . . . 0.0 108.29 -179.993 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 21' ' ' TRP . . . . . . . . . . . . . 2.1 t90 . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.505 1.128 . . . . 0.0 108.039 179.989 . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' B' B ' 31' ' ' ARG . . . . . 0.412 ' N ' ' CE3' ' A' ' 2' ' ' TRP . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 110.321 -0.251 . . . . 0.0 110.321 . . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' B' B ' 32' ' ' TRP . . . . . 0.572 ' CH2' ' HB2' ' A' ' 3' ' ' CYS . 32.3 m95 -137.29 100.83 4.36 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.51 1.132 . . . . 0.0 107.982 -179.975 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' B' B ' 33' ' ' CYS . . . . . . . . . . . . . 1.7 m -89.4 153.78 20.57 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.489 1.118 . . . . 0.0 108.295 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 34' ' ' VAL . . . . . 0.681 ' CG2' ' CE2' ' B' ' 47' ' ' TYR . 28.0 m -150.46 122.06 1.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.562 1.163 . . . . 0.0 109.293 179.958 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' B' B ' 35' ' ' TYR . . . . . 0.408 ' O ' ' HA ' ' A' ' 6' ' ' ALA . 4.1 t80 -140.37 115.97 10.14 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.487 1.117 . . . . 0.0 110.983 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' B' B ' 36' ' ' ALA . . . . . 0.496 ' CB ' ' O ' ' A' ' 7' ' ' TYR . . . -133.57 144.97 49.66 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.505 1.128 . . . . 0.0 109.285 179.984 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' B' B ' 37' ' ' TYR . . . . . 0.578 ' CE2' ' HD3' ' B' ' 46' ' ' ARG . 15.1 t80 -128.99 80.98 2.0 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.5 1.125 . . . . 0.0 110.962 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' B' B ' 38' ' ' VAL . . . . . . . . . . . . . 85.1 t -93.49 141.36 14.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.468 1.105 . . . . 0.0 109.304 179.99 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 39' ' ' ARG . . . . . 0.448 ' HB3' ' CG2' ' A' ' 10' ' ' ILE . 1.6 ttm-85 -150.86 124.43 9.03 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.466 1.104 . . . . 0.0 110.311 179.969 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' B' B ' 40' ' ' ILE . . . . . 0.508 ' O ' ' N ' ' B' ' 42' ' ' GLY . 0.3 OUTLIER -148.23 161.12 6.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.51 1.131 . . . . 0.0 109.32 179.982 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' B' B ' 41' ' ' ARG . . . . . 0.455 ' N ' ' CG2' ' B' ' 40' ' ' ILE . 9.5 mmm180 52.29 -86.61 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.509 1.131 . . . . 0.0 110.26 179.997 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' B' B ' 42' ' ' GLY . . . . . 0.508 ' N ' ' O ' ' B' ' 40' ' ' ILE . . . -159.51 24.54 0.31 Allowed Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.522 1.139 . . . . 0.0 110.981 -179.947 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' B' B ' 43' ' ' VAL . . . . . . . . . . . . . 0.8 OUTLIER -125.84 118.92 53.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.511 0.771 . . . . 0.0 109.332 179.975 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' B' B ' 44' ' ' LEU . . . . . 0.511 HD12 ' CZ ' ' B' ' 37' ' ' TYR . 3.1 tp -101.08 111.73 24.02 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.513 1.133 . . . . 0.0 109.303 -179.977 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' B' B ' 45' ' ' VAL . . . . . . . . . . . . . 1.9 t -101.28 103.0 14.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.529 1.143 . . . . 0.0 109.303 -179.98 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 46' ' ' ARG . . . . . 0.578 ' HD3' ' CE2' ' B' ' 37' ' ' TYR . 63.4 mtm180 -108.92 114.57 28.44 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.479 1.112 . . . . 0.0 110.354 179.968 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' B' B ' 47' ' ' TYR . . . . . 0.681 ' CE2' ' CG2' ' B' ' 34' ' ' VAL . 3.0 t80 -100.34 134.32 43.45 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.459 1.099 . . . . 0.0 111.03 -179.991 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' B' B ' 48' ' ' ARG . . . . . . . . . . . . . 1.1 ptt-85 -150.39 111.27 4.31 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.537 1.148 . . . . 0.0 110.278 -179.994 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 49' ' ' ARG . . . . . 0.419 ' NE ' ' HA ' ' B' ' 49' ' ' ARG . 3.5 tpp180 179.95 168.7 1.25 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.47 1.106 . . . . 0.0 110.308 179.99 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' B' B ' 50' ' ' CYS . . . . . . . . . . . . . 5.1 m -145.74 175.44 10.39 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.537 1.148 . . . . 0.0 108.267 -179.975 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' B' B ' 51' ' ' TRP . . . . . . . . . . . . . 5.3 m-90 . . . . . 0 C--N 1.325 -0.475 0 N-CA-C 107.989 -1.115 . . . . 0.0 107.989 179.973 . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 2' ' ' TRP . . . . . 0.469 ' CE3' ' N ' ' A' ' 2' ' ' TRP . 0.8 OUTLIER . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 108.007 -1.109 . . . . 0.0 108.007 . . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . 0.557 ' HB2' ' CH2' ' B' ' 32' ' ' TRP . 1.7 m -120.42 168.75 10.99 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.473 1.108 . . . . 0.0 108.304 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 4' ' ' VAL . . . . . 0.471 ' CG2' ' HB3' ' A' ' 19' ' ' ARG . 2.1 m -150.02 120.85 1.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.482 1.113 . . . . 0.0 109.265 -179.978 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 8.5 m-85 -115.47 132.19 56.7 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.52 1.137 . . . . 0.0 110.953 -179.986 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . 0.42 ' HA ' ' O ' ' B' ' 35' ' ' TYR . . . -126.58 142.9 51.39 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.543 1.152 . . . . 0.0 109.32 179.951 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 7' ' ' TYR . . . . . 0.513 ' CE2' ' HD2' ' A' ' 16' ' ' ARG . 9.1 t80 -136.1 108.49 7.35 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.501 1.126 . . . . 0.0 111.01 -179.97 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 57.7 t -109.65 145.38 16.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.492 1.12 . . . . 0.0 109.299 -179.993 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 9' ' ' ARG . . . . . 0.546 ' NH2' ' CD1' ' B' ' 40' ' ' ILE . 0.1 OUTLIER -160.02 111.1 1.93 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.46 1.1 . . . . 0.0 110.288 179.988 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 10' ' ' ILE . . . . . 0.575 ' O ' ' HB2' ' A' ' 11' ' ' ARG . 1.3 mt -150.68 153.76 9.72 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.509 1.131 . . . . 0.0 109.29 179.95 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 11' ' ' ARG . . . . . 0.575 ' HB2' ' O ' ' A' ' 10' ' ' ILE . 2.1 mpt_? 72.79 -42.9 0.55 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.486 1.116 . . . . 0.0 110.276 179.971 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 12' ' ' GLY . . . . . 0.47 ' H ' ' C ' ' A' ' 10' ' ' ILE . . . 150.81 -15.51 0.92 Allowed Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.514 1.134 . . . . 0.0 111.034 -179.973 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 44.9 t -88.85 137.09 21.89 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.521 0.777 . . . . 0.0 109.311 -179.979 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . 0.455 ' CD2' ' OH ' ' A' ' 7' ' ' TYR . 0.4 OUTLIER -100.49 114.37 27.92 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.429 1.081 . . . . 0.0 109.323 -179.998 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 15' ' ' VAL . . . . . 0.429 ' N ' HD12 ' A' ' 14' ' ' LEU . 2.5 t -115.75 93.68 2.68 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.483 1.115 . . . . 0.0 109.325 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 16' ' ' ARG . . . . . 0.513 ' HD2' ' CE2' ' A' ' 7' ' ' TYR . 76.9 mtp180 -97.26 115.67 28.05 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.508 1.13 . . . . 0.0 110.295 -179.957 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 4.1 t80 -96.55 157.79 15.73 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.458 1.099 . . . . 0.0 111.01 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 73.4 mtt180 -149.45 162.65 39.7 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.511 1.132 . . . . 0.0 110.307 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . 0.471 ' HB3' ' CG2' ' A' ' 4' ' ' VAL . 0.0 OUTLIER 179.55 155.48 0.54 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.514 1.134 . . . . 0.0 110.295 -179.956 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 94.1 m -150.23 161.68 41.94 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.558 1.161 . . . . 0.0 108.307 179.958 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 21' ' ' TRP . . . . . . . . . . . . . 1.5 t90 . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.51 1.131 . . . . 0.0 108.011 179.987 . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' B' B ' 31' ' ' ARG . . . . . 0.495 ' CD ' ' O ' ' B' ' 51' ' ' TRP . 10.1 tpp180 . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 110.32 -0.252 . . . . 0.0 110.32 . . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' B' B ' 32' ' ' TRP . . . . . 0.557 ' CH2' ' HB2' ' A' ' 3' ' ' CYS . 36.1 m95 -133.04 95.84 3.64 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.509 1.131 . . . . 0.0 108.018 179.996 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' B' B ' 33' ' ' CYS . . . . . . . . . . . . . 1.6 m -88.8 153.65 20.9 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.495 1.122 . . . . 0.0 108.273 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' B' B ' 34' ' ' VAL . . . . . 0.6 ' CG2' ' CE2' ' B' ' 47' ' ' TYR . 3.7 m -150.52 120.76 1.02 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.52 1.137 . . . . 0.0 109.292 179.963 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' B' B ' 35' ' ' TYR . . . . . 0.42 ' O ' ' HA ' ' A' ' 6' ' ' ALA . 6.5 t80 -138.79 114.41 9.82 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.465 1.103 . . . . 0.0 111.027 179.993 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' B' B ' 36' ' ' ALA . . . . . . . . . . . . . . . -130.0 150.03 51.46 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.471 1.107 . . . . 0.0 109.343 179.961 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' B' B ' 37' ' ' TYR . . . . . 0.579 ' CE1' HD12 ' B' ' 44' ' ' LEU . 10.3 t80 -138.89 79.98 1.76 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.491 1.12 . . . . 0.0 111.023 -179.962 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' B' B ' 38' ' ' VAL . . . . . . . . . . . . . 84.8 t -101.62 140.71 19.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.136 . . . . 0.0 109.29 -179.969 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' B' B ' 39' ' ' ARG . . . . . . . . . . . . . 1.7 ttp85 -140.04 135.8 33.02 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.528 1.143 . . . . 0.0 110.271 179.961 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' B' B ' 40' ' ' ILE . . . . . 0.546 ' CD1' ' NH2' ' A' ' 9' ' ' ARG . 0.3 OUTLIER -150.27 159.33 4.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.443 1.089 . . . . 0.0 109.327 -179.999 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' B' B ' 41' ' ' ARG . . . . . 0.428 ' N ' ' CG2' ' B' ' 40' ' ' ILE . 16.8 mmm180 53.85 -84.09 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.519 1.137 . . . . 0.0 110.282 179.994 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' B' B ' 42' ' ' GLY . . . . . 0.527 ' N ' ' O ' ' B' ' 40' ' ' ILE . . . -163.4 27.28 0.22 Allowed Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.548 1.155 . . . . 0.0 110.987 -179.986 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' B' B ' 43' ' ' VAL . . . . . . . . . . . . . 0.9 OUTLIER -132.49 124.13 51.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.492 0.76 . . . . 0.0 109.294 179.997 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' B' B ' 44' ' ' LEU . . . . . 0.579 HD12 ' CE1' ' B' ' 37' ' ' TYR . 2.1 tp -100.47 115.58 30.42 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.552 1.157 . . . . 0.0 109.318 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' B' B ' 45' ' ' VAL . . . . . . . . . . . . . 2.8 t -98.96 105.95 18.14 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.508 1.13 . . . . 0.0 109.287 179.985 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' B' B ' 46' ' ' ARG . . . . . 0.573 ' CZ ' ' CD2' ' B' ' 44' ' ' LEU . 0.6 OUTLIER -109.82 114.14 27.46 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.537 1.148 . . . . 0.0 110.269 -180.0 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' B' B ' 47' ' ' TYR . . . . . 0.6 ' CE2' ' CG2' ' B' ' 34' ' ' VAL . 4.3 t80 -100.4 135.81 41.25 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.542 1.151 . . . . 0.0 111.002 179.979 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' B' B ' 48' ' ' ARG . . . . . . . . . . . . . 5.1 tmm_? -150.24 122.03 8.12 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.509 1.131 . . . . 0.0 110.299 179.989 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' B' B ' 49' ' ' ARG . . . . . 0.56 ' CD ' ' N ' ' B' ' 50' ' ' CYS . 0.0 OUTLIER -174.43 149.73 1.36 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.547 1.155 . . . . 0.0 110.313 179.986 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' B' B ' 50' ' ' CYS . . . . . 0.56 ' N ' ' CD ' ' B' ' 49' ' ' ARG . 57.2 m -139.89 137.36 34.79 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.536 1.147 . . . . 0.0 108.273 -179.975 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' B' B ' 51' ' ' TRP . . . . . 0.495 ' O ' ' CD ' ' B' ' 31' ' ' ARG . 1.5 t90 . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.483 1.114 . . . . 0.0 108.006 179.959 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 2' ' ' TRP . . . . . 0.49 ' HB3' ' CA ' ' B' ' 31' ' ' ARG . 2.7 m95 . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 108.013 -1.106 . . . . 0.0 108.013 . . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . 0.402 ' HA ' ' HA ' ' A' ' 20' ' ' CYS . 82.4 m -148.55 -175.45 4.93 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.537 1.148 . . . . 0.0 108.291 179.979 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 4' ' ' VAL . . . . . 0.473 ' CG2' ' HB3' ' A' ' 19' ' ' ARG . 0.8 OUTLIER -142.82 129.29 17.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.505 1.128 . . . . 0.0 109.262 -179.995 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 11.3 m-85 -121.1 124.8 45.66 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.475 1.11 . . . . 0.0 111.031 179.97 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -125.03 146.18 49.55 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.491 1.12 . . . . 0.0 109.311 -179.945 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 7' ' ' TYR . . . . . 0.498 ' CZ ' HD23 ' A' ' 14' ' ' LEU . 9.6 t80 -142.66 110.73 5.98 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.48 1.113 . . . . 0.0 111.032 179.973 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 8' ' ' VAL . . . . . 0.451 ' CG1' ' HB3' ' B' ' 37' ' ' TYR . 4.6 t -111.9 130.22 65.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.47 1.106 . . . . 0.0 109.311 -179.961 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 9' ' ' ARG . . . . . 0.434 ' C ' ' CG1' ' A' ' 10' ' ' ILE . 0.2 OUTLIER -146.19 116.68 7.54 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.469 1.105 . . . . 0.0 110.304 -179.991 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 10' ' ' ILE . . . . . 0.46 ' O ' ' N ' ' A' ' 12' ' ' GLY . 1.5 mt -150.19 153.83 9.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.503 1.127 . . . . 0.0 109.342 179.959 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER 58.89 -83.48 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.46 1.1 . . . . 0.0 110.258 -180.0 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 12' ' ' GLY . . . . . 0.46 ' N ' ' O ' ' A' ' 10' ' ' ILE . . . -161.21 26.19 0.27 Allowed Glycine 0 CA--C 1.529 0.95 0 O-C-N 124.496 1.123 . . . . 0.0 110.995 -179.979 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 57.1 t -122.49 154.97 27.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.421 0.718 . . . . 0.0 109.318 179.967 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . 0.498 HD23 ' CZ ' ' A' ' 7' ' ' TYR . 1.0 OUTLIER -139.38 111.21 7.26 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.457 1.098 . . . . 0.0 109.316 179.973 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 15' ' ' VAL . . . . . 0.419 ' N ' HD11 ' A' ' 14' ' ' LEU . 1.7 t -113.44 94.0 2.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.492 1.12 . . . . 0.0 109.294 -179.983 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 16' ' ' ARG . . . . . 0.496 ' HD2' ' CE2' ' A' ' 7' ' ' TYR . 51.3 mtp180 -90.29 102.71 15.44 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.484 1.115 . . . . 0.0 110.295 -179.977 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 4.1 t80 -89.91 160.8 16.25 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.513 1.133 . . . . 0.0 111.01 179.979 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 3.7 ptm180 -151.76 177.32 10.52 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.498 1.124 . . . . 0.0 110.291 -179.955 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . 0.473 ' HB3' ' CG2' ' A' ' 4' ' ' VAL . 0.0 OUTLIER 179.88 157.05 0.65 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.468 1.105 . . . . 0.0 110.316 179.983 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 20' ' ' CYS . . . . . 0.402 ' HA ' ' HA ' ' A' ' 3' ' ' CYS . 35.7 m -148.05 154.93 40.9 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.462 1.101 . . . . 0.0 108.266 179.999 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 21' ' ' TRP . . . . . 0.476 ' O ' ' CD2' ' A' ' 21' ' ' TRP . 11.1 t90 . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.507 1.13 . . . . 0.0 107.968 179.975 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' B' B ' 31' ' ' ARG . . . . . 0.497 ' NE ' ' N ' ' B' ' 31' ' ' ARG . 3.7 mmp_? . . . . . 0 N--CA 1.453 -0.283 0 N-CA-C 110.329 -0.249 . . . . 0.0 110.329 . . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' B' B ' 32' ' ' TRP . . . . . . . . . . . . . 26.7 m95 -114.95 83.42 1.9 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.544 1.153 . . . . 0.0 107.977 -179.934 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' B' B ' 33' ' ' CYS . . . . . . . . . . . . . 1.6 m -89.31 152.05 21.76 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.455 1.097 . . . . 0.0 108.299 -179.998 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' B' B ' 34' ' ' VAL . . . . . 0.51 HG23 ' CZ ' ' B' ' 47' ' ' TYR . 2.5 m -150.41 117.73 0.8 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.549 1.156 . . . . 0.0 109.282 -179.968 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' B' B ' 35' ' ' TYR . . . . . . . . . . . . . 14.2 t80 -139.43 112.35 7.98 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.499 1.124 . . . . 0.0 111.047 179.968 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' B' B ' 36' ' ' ALA . . . . . . . . . . . . . . . -130.62 143.96 51.1 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.449 1.093 . . . . 0.0 109.302 -179.962 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' B' B ' 37' ' ' TYR . . . . . 0.551 ' CE1' HD13 ' B' ' 44' ' ' LEU . 15.4 t80 -131.11 83.76 2.13 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.512 1.132 . . . . 0.0 111.004 180.0 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' B' B ' 38' ' ' VAL . . . . . 0.468 ' CG1' HD11 ' B' ' 40' ' ' ILE . 85.5 t -97.9 141.13 16.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.507 1.13 . . . . 0.0 109.298 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' B' B ' 39' ' ' ARG . . . . . . . . . . . . . 1.5 ttm-85 -150.33 122.86 8.51 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.496 1.123 . . . . 0.0 110.307 179.995 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' B' B ' 40' ' ' ILE . . . . . 0.498 ' O ' ' N ' ' B' ' 42' ' ' GLY . 3.1 mp -137.83 159.6 33.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.564 1.165 . . . . 0.0 109.275 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' B' B ' 41' ' ' ARG . . . . . . . . . . . . . 30.6 mmm-85 53.48 -86.23 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.503 1.127 . . . . 0.0 110.318 179.978 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' B' B ' 42' ' ' GLY . . . . . 0.498 ' N ' ' O ' ' B' ' 40' ' ' ILE . . . -159.7 25.13 0.31 Allowed Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.496 1.122 . . . . 0.0 110.966 -179.982 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' B' B ' 43' ' ' VAL . . . . . . . . . . . . . 0.9 OUTLIER -126.17 123.47 63.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.494 0.761 . . . . 0.0 109.277 -179.982 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' B' B ' 44' ' ' LEU . . . . . 0.551 HD13 ' CE1' ' B' ' 37' ' ' TYR . 3.2 tp -100.64 116.97 33.79 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.478 1.111 . . . . 0.0 109.333 179.958 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' B' B ' 45' ' ' VAL . . . . . . . . . . . . . 2.2 t -105.87 99.88 9.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.47 1.106 . . . . 0.0 109.285 -179.969 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' B' B ' 46' ' ' ARG . . . . . 0.446 ' HD3' ' CE2' ' B' ' 37' ' ' TYR . 11.9 mtm180 -100.42 147.7 25.56 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.516 1.135 . . . . 0.0 110.255 -179.963 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' B' B ' 47' ' ' TYR . . . . . 0.51 ' CZ ' HG23 ' B' ' 34' ' ' VAL . 3.9 t80 -139.66 135.94 33.77 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.481 1.113 . . . . 0.0 111.028 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' B' B ' 48' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -150.97 129.35 12.06 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.514 1.134 . . . . 0.0 110.322 179.996 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' B' B ' 49' ' ' ARG . . . . . 0.493 ' NH1' ' NE1' ' B' ' 51' ' ' TRP . 0.0 OUTLIER -174.18 154.59 2.26 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.452 1.095 . . . . 0.0 110.301 -179.987 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' B' B ' 50' ' ' CYS . . . . . 0.482 ' N ' ' HD3' ' B' ' 49' ' ' ARG . 76.2 m -149.87 140.81 22.86 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 0.0 108.318 179.959 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' B' B ' 51' ' ' TRP . . . . . 0.493 ' NE1' ' NH1' ' B' ' 49' ' ' ARG . 1.1 m-90 . . . . . 0 C--N 1.325 -0.472 0 N-CA-C 107.992 -1.114 . . . . 0.0 107.992 -179.978 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 2' ' ' TRP . . . . . 0.652 ' CE3' ' N ' ' B' ' 31' ' ' ARG . 3.6 m95 . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 107.997 -1.112 . . . . 0.0 107.997 . . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . 0.587 ' HB2' ' CZ2' ' B' ' 32' ' ' TRP . 1.7 m -124.46 168.8 12.57 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.555 1.159 . . . . 0.0 108.299 -179.996 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 4' ' ' VAL . . . . . 0.451 ' CG2' ' HB3' ' A' ' 19' ' ' ARG . 2.1 m -150.19 117.16 0.79 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.467 1.105 . . . . 0.0 109.313 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 1.9 m-85 -111.92 132.54 54.68 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.481 1.113 . . . . 0.0 111.003 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . 0.402 ' HA ' ' O ' ' B' ' 35' ' ' TYR . . . -127.2 143.83 51.17 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.538 1.149 . . . . 0.0 109.265 -179.974 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 7' ' ' TYR . . . . . 0.475 ' CZ ' HD13 ' A' ' 14' ' ' LEU . 13.6 t80 -142.23 113.6 7.73 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.519 1.137 . . . . 0.0 110.958 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 8' ' ' VAL . . . . . 0.42 ' O ' ' CD1' ' A' ' 14' ' ' LEU . 53.4 t -113.23 145.66 18.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.474 1.109 . . . . 0.0 109.347 179.971 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 9' ' ' ARG . . . . . 0.404 ' O ' ' HA ' ' B' ' 38' ' ' VAL . 0.1 OUTLIER -161.76 108.91 1.39 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.502 1.126 . . . . 0.0 110.305 -179.978 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 10' ' ' ILE . . . . . 0.457 ' O ' ' N ' ' A' ' 12' ' ' GLY . 0.8 OUTLIER -140.09 149.11 22.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.452 1.095 . . . . 0.0 109.327 -179.996 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 11' ' ' ARG . . . . . 0.403 ' HD3' ' N ' ' A' ' 11' ' ' ARG . 6.7 mmt180 61.65 -79.55 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.549 1.156 . . . . 0.0 110.287 -179.957 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 12' ' ' GLY . . . . . 0.457 ' N ' ' O ' ' A' ' 10' ' ' ILE . . . -167.34 28.63 0.17 Allowed Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.521 1.138 . . . . 0.0 110.992 -179.99 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 39.1 t -125.06 123.9 66.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.503 0.766 . . . . 0.0 109.324 179.986 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . 0.475 HD13 ' CZ ' ' A' ' 7' ' ' TYR . 0.6 OUTLIER -101.19 112.33 24.79 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.533 1.146 . . . . 0.0 109.284 -179.98 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 15' ' ' VAL . . . . . 0.431 ' N ' HD11 ' A' ' 14' ' ' LEU . 2.3 t -114.58 92.2 2.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.471 1.107 . . . . 0.0 109.293 -179.975 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 16' ' ' ARG . . . . . 0.438 ' HG2' ' CD2' ' A' ' 7' ' ' TYR . 33.8 mtm180 -95.17 113.87 25.6 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.511 1.132 . . . . 0.0 110.286 -179.973 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 4.0 t80 -101.27 157.86 16.47 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.435 1.084 . . . . 0.0 110.993 180.0 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 1.7 ptt180 -151.17 161.46 42.68 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.495 1.122 . . . . 0.0 110.298 -179.995 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . 0.451 ' HB3' ' CG2' ' A' ' 4' ' ' VAL . 0.0 OUTLIER 179.72 155.72 0.57 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.479 1.112 . . . . 0.0 110.273 -179.977 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 75.0 m -150.51 147.27 27.28 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.46 1.1 . . . . 0.0 108.261 179.986 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 21' ' ' TRP . . . . . 0.563 ' CZ3' ' HB2' ' A' ' 2' ' ' TRP . 3.5 p-90 . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.49 1.119 . . . . 0.0 108.0 179.967 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' B' B ' 31' ' ' ARG . . . . . 0.652 ' N ' ' CE3' ' A' ' 2' ' ' TRP . 2.1 mtm-85 . . . . . 0 N--CA 1.452 -0.326 0 N-CA-C 110.309 -0.256 . . . . 0.0 110.309 . . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' B' B ' 32' ' ' TRP . . . . . 0.587 ' CZ2' ' HB2' ' A' ' 3' ' ' CYS . 25.2 m95 -129.13 101.02 5.84 Favored 'General case' 0 C--N 1.325 -0.483 0 N-CA-C 107.977 -1.12 . . . . 0.0 107.977 -179.982 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' B' B ' 33' ' ' CYS . . . . . . . . . . . . . 1.7 m -88.66 154.91 19.93 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.54 1.15 . . . . 0.0 108.337 179.952 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' B' B ' 34' ' ' VAL . . . . . 0.513 ' CG2' ' CE1' ' B' ' 47' ' ' TYR . 28.1 m -150.29 122.59 1.29 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.44 1.088 . . . . 0.0 109.272 -179.963 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' B' B ' 35' ' ' TYR . . . . . 0.51 ' CE2' ' HG2' ' B' ' 48' ' ' ARG . 5.7 t80 -139.22 109.9 6.67 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.503 1.127 . . . . 0.0 110.97 -179.979 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' B' B ' 36' ' ' ALA . . . . . 0.411 ' CB ' ' O ' ' A' ' 7' ' ' TYR . . . -127.96 147.58 50.49 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.548 1.155 . . . . 0.0 109.284 179.982 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' B' B ' 37' ' ' TYR . . . . . 0.625 ' CE2' ' CD ' ' B' ' 46' ' ' ARG . 8.4 t80 -134.73 76.3 1.63 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.482 1.114 . . . . 0.0 111.002 -179.977 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' B' B ' 38' ' ' VAL . . . . . 0.404 ' HA ' ' O ' ' A' ' 9' ' ' ARG . 77.9 t -98.49 140.51 18.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.499 1.125 . . . . 0.0 109.301 -179.973 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' B' B ' 39' ' ' ARG . . . . . . . . . . . . . 1.9 ttp85 -143.86 135.01 25.64 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.521 1.138 . . . . 0.0 110.319 179.978 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' B' B ' 40' ' ' ILE . . . . . 0.53 ' O ' ' N ' ' B' ' 42' ' ' GLY . 0.3 OUTLIER -149.87 159.6 5.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.501 1.125 . . . . 0.0 109.266 -179.966 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' B' B ' 41' ' ' ARG . . . . . 0.437 ' N ' ' CG2' ' B' ' 40' ' ' ILE . 4.9 mmm-85 52.54 -85.27 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.503 1.127 . . . . 0.0 110.267 179.99 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' B' B ' 42' ' ' GLY . . . . . 0.53 ' N ' ' O ' ' B' ' 40' ' ' ILE . . . -161.03 26.22 0.27 Allowed Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.499 1.124 . . . . 0.0 110.929 -179.942 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' B' B ' 43' ' ' VAL . . . . . . . . . . . . . 0.9 OUTLIER -129.94 121.91 53.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.516 0.774 . . . . 0.0 109.304 179.982 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' B' B ' 44' ' ' LEU . . . . . 0.506 ' CD1' ' CG ' ' B' ' 46' ' ' ARG . 2.8 tp -100.61 116.0 31.5 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.491 1.12 . . . . 0.0 109.329 179.995 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' B' B ' 45' ' ' VAL . . . . . . . . . . . . . 2.4 t -101.92 108.16 23.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.527 1.142 . . . . 0.0 109.259 -179.927 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' B' B ' 46' ' ' ARG . . . . . 0.625 ' CD ' ' CE2' ' B' ' 37' ' ' TYR . 45.6 mtm180 -118.27 113.14 21.02 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.459 1.099 . . . . 0.0 110.317 -179.987 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' B' B ' 47' ' ' TYR . . . . . 0.513 ' CE1' ' CG2' ' B' ' 34' ' ' VAL . 2.8 t80 -100.36 138.44 37.43 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.484 1.115 . . . . 0.0 111.003 -179.961 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' B' B ' 48' ' ' ARG . . . . . 0.51 ' HG2' ' CE2' ' B' ' 35' ' ' TYR . 0.3 OUTLIER -151.0 114.73 4.94 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.463 1.102 . . . . 0.0 110.298 -179.995 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' B' B ' 49' ' ' ARG . . . . . . . . . . . . . 4.4 tpp180 -162.94 161.1 25.53 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.492 1.12 . . . . 0.0 110.261 179.971 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' B' B ' 50' ' ' CYS . . . . . . . . . . . . . 44.4 m -151.39 137.44 18.25 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.454 1.096 . . . . 0.0 108.27 -179.971 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' B' B ' 51' ' ' TRP . . . . . 0.605 ' O ' ' CD1' ' B' ' 51' ' ' TRP . 0.4 OUTLIER . . . . . 0 C--N 1.324 -0.514 0 O-C-N 124.514 1.134 . . . . 0.0 108.032 179.97 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 2' ' ' TRP . . . . . 0.454 ' NE1' ' C ' ' A' ' 21' ' ' TRP . 9.5 p-90 . . . . . 0 N--CA 1.452 -0.343 0 N-CA-C 108.014 -1.106 . . . . 0.0 108.014 . . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . 0.573 ' HB2' ' CZ2' ' B' ' 32' ' ' TRP . 1.8 m -122.01 167.81 12.66 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.493 1.121 . . . . 0.0 108.316 179.973 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 4' ' ' VAL . . . . . 0.433 ' CG1' ' C ' ' A' ' 3' ' ' CYS . 0.9 OUTLIER -150.11 124.6 1.66 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.489 1.118 . . . . 0.0 109.278 179.999 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 1.9 m-85 -117.45 142.88 46.61 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.497 1.123 . . . . 0.0 111.012 179.951 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . 0.455 ' CB ' ' HB3' ' A' ' 17' ' ' TYR . . . -139.63 141.56 37.08 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.495 1.122 . . . . 0.0 109.321 179.995 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 7' ' ' TYR . . . . . 0.515 ' CZ ' HD21 ' A' ' 14' ' ' LEU . 7.0 t80 -142.79 112.28 6.76 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.429 1.081 . . . . 0.0 111.04 179.973 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 8' ' ' VAL . . . . . 0.407 ' CG1' ' HB3' ' B' ' 37' ' ' TYR . 14.1 t -116.36 132.57 65.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.53 1.144 . . . . 0.0 109.297 -179.986 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 9' ' ' ARG . . . . . 0.544 ' NH2' ' CD1' ' B' ' 40' ' ' ILE . 0.2 OUTLIER -147.82 117.76 7.2 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.486 1.116 . . . . 0.0 110.309 179.988 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 10' ' ' ILE . . . . . 0.479 HD12 ' CE1' ' B' ' 37' ' ' TYR . 1.4 mt -150.23 153.19 10.79 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.494 1.121 . . . . 0.0 109.266 179.988 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 11' ' ' ARG . . . . . 0.403 ' HD3' ' N ' ' A' ' 11' ' ' ARG . 6.9 mmt180 61.16 -80.23 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.49 1.118 . . . . 0.0 110.298 179.986 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 12' ' ' GLY . . . . . 0.463 ' N ' ' O ' ' A' ' 10' ' ' ILE . . . -165.26 27.69 0.19 Allowed Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.506 1.129 . . . . 0.0 110.983 -179.98 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 21.5 t -124.59 154.65 32.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.494 0.761 . . . . 0.0 109.313 179.963 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . 0.515 HD21 ' CZ ' ' A' ' 7' ' ' TYR . 1.0 OUTLIER -139.36 111.52 7.47 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.539 1.149 . . . . 0.0 109.295 -179.969 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 15' ' ' VAL . . . . . 0.422 ' N ' HD11 ' A' ' 14' ' ' LEU . 1.7 t -113.2 94.11 2.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.464 1.103 . . . . 0.0 109.301 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 15.7 mtm180 -89.82 103.94 16.55 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.471 1.107 . . . . 0.0 110.289 179.998 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 17' ' ' TYR . . . . . 0.455 ' HB3' ' CB ' ' A' ' 6' ' ' ALA . 3.8 t80 -89.95 153.72 20.39 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.494 1.122 . . . . 0.0 110.98 179.991 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 10.3 ptm180 -151.83 164.5 36.93 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.473 1.108 . . . . 0.0 110.289 -179.999 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 179.62 149.29 0.3 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.458 1.099 . . . . 0.0 110.34 179.974 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 72.4 m -150.65 139.13 20.49 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.511 1.132 . . . . 0.0 108.306 -179.979 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 21' ' ' TRP . . . . . 0.615 ' C ' ' CE3' ' A' ' 21' ' ' TRP . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.549 1.156 . . . . 0.0 108.02 179.986 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' B' B ' 31' ' ' ARG . . . . . 0.5 ' CB ' ' C ' ' B' ' 51' ' ' TRP . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.325 0 N-CA-C 110.321 -0.251 . . . . 0.0 110.321 . . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' B' B ' 32' ' ' TRP . . . . . 0.573 ' CZ2' ' HB2' ' A' ' 3' ' ' CYS . 20.1 m95 -138.28 105.59 5.51 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.55 1.157 . . . . 0.0 108.006 179.976 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' B' B ' 33' ' ' CYS . . . . . . . . . . . . . 1.7 m -89.82 155.71 18.98 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.511 1.132 . . . . 0.0 108.326 179.983 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' B' B ' 34' ' ' VAL . . . . . 0.558 HG22 ' CE2' ' B' ' 47' ' ' TYR . 13.0 m -150.49 123.24 1.32 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.494 1.121 . . . . 0.0 109.327 179.971 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' B' B ' 35' ' ' TYR . . . . . 0.411 ' O ' ' HA ' ' A' ' 6' ' ' ALA . 2.2 t80 -143.59 108.61 4.96 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.484 1.115 . . . . 0.0 110.97 -179.965 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' B' B ' 36' ' ' ALA . . . . . 0.425 ' CB ' ' O ' ' A' ' 7' ' ' TYR . . . -131.18 155.83 46.36 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.551 1.157 . . . . 0.0 109.284 -179.997 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' B' B ' 37' ' ' TYR . . . . . 0.575 ' CE1' HD13 ' B' ' 44' ' ' LEU . 16.3 t80 -144.71 79.93 1.61 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.465 1.103 . . . . 0.0 110.975 -179.991 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' B' B ' 38' ' ' VAL . . . . . 0.401 ' HA ' ' O ' ' A' ' 9' ' ' ARG . 91.5 t -99.08 139.35 21.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.477 1.111 . . . . 0.0 109.309 179.976 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' B' B ' 39' ' ' ARG . . . . . . . . . . . . . 1.4 ttp180 -141.56 135.53 30.2 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.536 1.147 . . . . 0.0 110.286 -179.965 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' B' B ' 40' ' ' ILE . . . . . 0.544 ' CD1' ' NH2' ' A' ' 9' ' ' ARG . 0.3 OUTLIER -150.2 159.06 5.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.496 1.122 . . . . 0.0 109.3 179.977 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' B' B ' 41' ' ' ARG . . . . . 0.425 ' N ' ' CG2' ' B' ' 40' ' ' ILE . 6.0 mmm180 54.81 -83.53 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.477 1.111 . . . . 0.0 110.285 179.998 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' B' B ' 42' ' ' GLY . . . . . 0.517 ' N ' ' O ' ' B' ' 40' ' ' ILE . . . -164.24 27.57 0.21 Allowed Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.451 1.094 . . . . 0.0 110.98 -179.995 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' B' B ' 43' ' ' VAL . . . . . . . . . . . . . 0.9 OUTLIER -132.9 125.72 52.69 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.493 0.761 . . . . 0.0 109.308 179.986 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' B' B ' 44' ' ' LEU . . . . . 0.575 HD13 ' CE1' ' B' ' 37' ' ' TYR . 2.9 tp -100.41 116.38 32.23 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.473 1.108 . . . . 0.0 109.28 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' B' B ' 45' ' ' VAL . . . . . . . . . . . . . 2.5 t -99.39 101.25 11.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.523 1.139 . . . . 0.0 109.328 179.965 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' B' B ' 46' ' ' ARG . . . . . 0.47 ' HG2' ' CD1' ' B' ' 44' ' ' LEU . 2.1 mtt180 -102.95 148.48 25.62 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.519 1.137 . . . . 0.0 110.24 -179.956 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' B' B ' 47' ' ' TYR . . . . . 0.558 ' CE2' HG22 ' B' ' 34' ' ' VAL . 3.4 t80 -139.83 134.05 31.19 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.475 1.109 . . . . 0.0 111.016 179.983 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' B' B ' 48' ' ' ARG . . . . . . . . . . . . . 2.1 ptt85 -150.8 112.42 4.46 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.448 1.092 . . . . 0.0 110.314 -179.998 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' B' B ' 49' ' ' ARG . . . . . 0.573 ' CD ' ' N ' ' B' ' 50' ' ' CYS . 0.0 OUTLIER -158.93 150.32 20.51 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.535 1.147 . . . . 0.0 110.265 179.99 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' B' B ' 50' ' ' CYS . . . . . 0.573 ' N ' ' CD ' ' B' ' 49' ' ' ARG . 61.1 m -147.57 137.73 23.02 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.47 1.107 . . . . 0.0 108.314 179.973 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' B' B ' 51' ' ' TRP . . . . . 0.521 ' O ' ' CD2' ' B' ' 51' ' ' TRP . 2.5 t90 . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 0.0 108.015 -179.96 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 2' ' ' TRP . . . . . 0.416 ' CE3' ' N ' ' A' ' 2' ' ' TRP . 1.0 OUTLIER . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 108.015 -1.106 . . . . 0.0 108.015 . . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . 0.41 ' C ' ' CG1' ' A' ' 4' ' ' VAL . 1.8 m -125.46 171.15 10.72 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.491 1.12 . . . . 0.0 108.282 -179.993 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 4' ' ' VAL . . . . . 0.474 ' CG2' ' HB3' ' A' ' 19' ' ' ARG . 1.3 m -150.01 126.4 2.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.56 1.163 . . . . 0.0 109.311 179.998 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 2.1 m-85 -119.79 140.49 50.69 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.5 1.125 . . . . 0.0 111.024 179.96 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . 0.451 ' CB ' ' HB3' ' A' ' 17' ' ' TYR . . . -137.74 142.92 40.96 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.538 1.149 . . . . 0.0 109.336 -179.999 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 7' ' ' TYR . . . . . 0.565 ' CD2' ' HG2' ' A' ' 16' ' ' ARG . 5.4 t80 -146.97 111.41 5.21 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.48 1.113 . . . . 0.0 111.018 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 8' ' ' VAL . . . . . 0.473 ' CG1' ' HB3' ' B' ' 37' ' ' TYR . 18.1 t -114.87 132.17 64.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.516 1.135 . . . . 0.0 109.28 -179.933 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 9' ' ' ARG . . . . . 0.545 ' NH2' ' CD1' ' B' ' 40' ' ' ILE . 0.6 OUTLIER -148.01 117.17 6.85 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.529 1.143 . . . . 0.0 110.323 179.999 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 10' ' ' ILE . . . . . 0.491 HD11 ' CD1' ' B' ' 37' ' ' TYR . 1.4 mt -150.2 153.53 10.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.494 1.121 . . . . 0.0 109.329 -179.987 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 1.6 mpt_? 59.85 -82.51 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.504 1.128 . . . . 0.0 110.316 -179.962 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 12' ' ' GLY . . . . . 0.451 ' N ' ' O ' ' A' ' 10' ' ' ILE . . . -161.97 26.64 0.25 Allowed Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.519 1.137 . . . . 0.0 110.968 -179.977 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 88.9 t -121.88 151.85 25.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.517 0.774 . . . . 0.0 109.304 -179.998 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . 0.456 ' CD2' ' OH ' ' A' ' 7' ' ' TYR . 0.7 OUTLIER -139.41 113.55 8.84 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.548 1.155 . . . . 0.0 109.262 -179.982 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 15' ' ' VAL . . . . . 0.428 ' N ' HD11 ' A' ' 14' ' ' LEU . 1.7 t -118.03 94.12 2.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.495 1.122 . . . . 0.0 109.253 -179.982 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 16' ' ' ARG . . . . . 0.565 ' HG2' ' CD2' ' A' ' 7' ' ' TYR . 33.9 mtm-85 -89.78 102.93 15.62 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.49 1.118 . . . . 0.0 110.288 179.963 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 17' ' ' TYR . . . . . 0.451 ' HB3' ' CB ' ' A' ' 6' ' ' ALA . 4.0 t80 -89.9 154.24 20.02 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.479 1.112 . . . . 0.0 110.978 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 18' ' ' ARG . . . . . 0.499 ' NH2' ' NH2' ' A' ' 16' ' ' ARG . 23.6 mtt180 -151.23 163.79 38.06 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.55 1.156 . . . . 0.0 110.281 179.971 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . 0.474 ' HB3' ' CG2' ' A' ' 4' ' ' VAL . 0.0 OUTLIER 179.63 155.09 0.53 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.476 1.11 . . . . 0.0 110.326 -179.984 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 92.8 m -150.43 161.29 42.79 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.492 1.12 . . . . 0.0 108.267 -179.97 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 21' ' ' TRP . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.474 0 N-CA-C 107.981 -1.118 . . . . 0.0 107.981 179.977 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' B' B ' 31' ' ' ARG . . . . . . . . . . . . . 6.0 tpp85 . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 110.291 -0.263 . . . . 0.0 110.291 . . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' B' B ' 32' ' ' TRP . . . . . 0.413 ' O ' ' HA ' ' B' ' 50' ' ' CYS . 33.8 m95 -137.97 98.79 3.73 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.552 1.158 . . . . 0.0 107.983 -179.986 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' B' B ' 33' ' ' CYS . . . . . . . . . . . . . 1.7 m -89.13 153.99 20.52 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.489 1.118 . . . . 0.0 108.281 179.998 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 21.2 m -150.5 126.41 1.91 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.508 1.13 . . . . 0.0 109.277 -179.967 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' B' B ' 35' ' ' TYR . . . . . 0.451 ' OH ' ' NH2' ' B' ' 46' ' ' ARG . 2.3 t80 -147.73 106.89 3.87 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.499 1.125 . . . . 0.0 110.984 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' B' B ' 36' ' ' ALA . . . . . . . . . . . . . . . -130.9 159.28 37.88 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.502 1.127 . . . . 0.0 109.308 179.96 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' B' B ' 37' ' ' TYR . . . . . 0.561 ' CE1' HD13 ' B' ' 44' ' ' LEU . 2.6 t80 -149.18 77.94 1.37 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.474 1.108 . . . . 0.0 110.944 -179.967 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' B' B ' 38' ' ' VAL . . . . . 0.428 ' HA ' ' O ' ' A' ' 9' ' ' ARG . 86.6 t -102.66 137.16 31.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.461 1.1 . . . . 0.0 109.297 179.982 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' B' B ' 39' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -137.2 135.88 37.66 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.478 1.111 . . . . 0.0 110.307 179.997 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' B' B ' 40' ' ' ILE . . . . . 0.545 ' CD1' ' NH2' ' A' ' 9' ' ' ARG . 0.2 OUTLIER -150.85 156.39 6.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.514 1.134 . . . . 0.0 109.316 179.995 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' B' B ' 41' ' ' ARG . . . . . . . . . . . . . 7.1 mmm180 52.89 -83.79 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.504 1.127 . . . . 0.0 110.327 -179.991 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' B' B ' 42' ' ' GLY . . . . . 0.544 ' N ' ' O ' ' B' ' 40' ' ' ILE . . . -162.27 27.02 0.25 Allowed Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.498 1.124 . . . . 0.0 110.986 -179.983 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' B' B ' 43' ' ' VAL . . . . . . . . . . . . . 1.0 OUTLIER -129.64 128.4 65.64 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.499 0.764 . . . . 0.0 109.275 -179.982 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' B' B ' 44' ' ' LEU . . . . . 0.561 HD13 ' CE1' ' B' ' 37' ' ' TYR . 2.4 tp -100.22 109.04 21.27 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.487 1.117 . . . . 0.0 109.34 179.929 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' B' B ' 45' ' ' VAL . . . . . . . . . . . . . 2.2 t -96.52 86.34 1.63 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.494 1.121 . . . . 0.0 109.311 -179.984 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' B' B ' 46' ' ' ARG . . . . . 0.451 ' NH2' ' OH ' ' B' ' 35' ' ' TYR . 2.2 ttm180 -115.06 149.09 38.03 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.532 1.145 . . . . 0.0 110.31 179.989 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' B' B ' 47' ' ' TYR . . . . . . . . . . . . . 1.0 OUTLIER -139.64 143.8 37.37 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.53 1.144 . . . . 0.0 111.018 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' B' B ' 48' ' ' ARG . . . . . 0.414 ' HD3' ' NH2' ' B' ' 49' ' ' ARG . 0.0 OUTLIER -150.28 116.95 5.82 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.49 1.119 . . . . 0.0 110.269 -179.991 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' B' B ' 49' ' ' ARG . . . . . 0.414 ' NH2' ' HD3' ' B' ' 48' ' ' ARG . 1.3 tpp180 179.91 168.72 1.23 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.441 1.088 . . . . 0.0 110.304 -179.999 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' B' B ' 50' ' ' CYS . . . . . 0.413 ' HA ' ' O ' ' B' ' 32' ' ' TRP . 48.9 m -147.49 137.78 23.15 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.525 1.14 . . . . 0.0 108.301 -179.991 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' B' B ' 51' ' ' TRP . . . . . . . . . . . . . 2.5 t90 . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.488 1.117 . . . . 0.0 108.023 179.995 . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 2' ' ' TRP . . . . . 0.516 ' CE2' ' HB3' ' A' ' 21' ' ' TRP . 11.9 p-90 . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 108.01 -1.108 . . . . 0.0 108.01 . . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . 0.566 ' HB2' ' CH2' ' B' ' 32' ' ' TRP . 1.7 m -128.81 161.39 29.9 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.509 1.13 . . . . 0.0 108.337 179.955 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 4' ' ' VAL . . . . . 0.458 ' CG1' ' HB2' ' B' ' 33' ' ' CYS . 2.2 m -148.16 118.08 1.25 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.56 1.162 . . . . 0.0 109.252 179.999 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 5' ' ' TYR . . . . . 0.401 ' O ' ' HA ' ' B' ' 34' ' ' VAL . 5.0 m-85 -99.7 159.89 14.71 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.576 1.173 . . . . 0.0 111.005 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . 0.448 ' HA ' ' O ' ' B' ' 35' ' ' TYR . . . -150.37 146.81 26.94 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.524 1.14 . . . . 0.0 109.31 -179.975 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 7' ' ' TYR . . . . . 0.566 ' CD2' ' HG2' ' A' ' 16' ' ' ARG . 35.3 t80 -149.29 103.54 3.31 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.457 1.098 . . . . 0.0 110.956 -179.993 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 79.0 t -103.25 143.93 14.65 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.522 1.139 . . . . 0.0 109.297 179.973 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 9' ' ' ARG . . . . . 0.465 ' NH2' ' CD1' ' B' ' 40' ' ' ILE . 0.0 OUTLIER -154.2 110.75 3.31 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.522 1.139 . . . . 0.0 110.273 179.981 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 10' ' ' ILE . . . . . 0.483 HD12 ' CE1' ' B' ' 37' ' ' TYR . 1.0 OUTLIER -141.14 148.03 21.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.513 1.133 . . . . 0.0 109.34 179.99 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 7.3 mmt180 59.64 -81.02 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.499 1.124 . . . . 0.0 110.296 179.988 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 12' ' ' GLY . . . . . 0.472 ' N ' ' O ' ' A' ' 10' ' ' ILE . . . -165.53 27.82 0.19 Allowed Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.499 1.124 . . . . 0.0 110.98 -179.975 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 38.0 t -122.67 123.02 67.42 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.435 0.726 . . . . 0.0 109.255 -179.99 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . 0.555 HD11 ' CE2' ' A' ' 7' ' ' TYR . 0.4 OUTLIER -101.7 113.26 26.26 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.486 1.116 . . . . 0.0 109.263 -179.991 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 15' ' ' VAL . . . . . 0.422 ' N ' HD12 ' A' ' 14' ' ' LEU . 2.9 t -112.34 91.34 1.71 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.483 1.114 . . . . 0.0 109.318 179.982 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 16' ' ' ARG . . . . . 0.566 ' HG2' ' CD2' ' A' ' 7' ' ' TYR . 38.2 mtp180 -92.25 115.79 28.39 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.552 1.157 . . . . 0.0 110.344 179.987 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 17' ' ' TYR . . . . . 0.435 ' HB3' ' CB ' ' A' ' 6' ' ' ALA . 3.5 t80 -107.66 154.62 21.19 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.437 1.085 . . . . 0.0 111.011 -179.965 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -151.69 92.68 1.78 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.532 1.145 . . . . 0.0 110.276 -179.957 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . 0.429 ' HD3' ' N ' ' A' ' 20' ' ' CYS . 1.6 tmt_? -100.58 152.59 20.24 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.495 1.122 . . . . 0.0 110.265 -179.979 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 20' ' ' CYS . . . . . 0.429 ' N ' ' HD3' ' A' ' 19' ' ' ARG . 97.8 m -150.53 176.09 11.29 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.501 1.125 . . . . 0.0 108.32 179.976 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 21' ' ' TRP . . . . . 0.645 ' C ' ' CE3' ' A' ' 21' ' ' TRP . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.489 0 N-CA-C 107.983 -1.117 . . . . 0.0 107.983 -179.969 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' B' B ' 31' ' ' ARG . . . . . 0.419 ' O ' ' CB ' ' A' ' 2' ' ' TRP . 0.7 OUTLIER . . . . . 0 N--CA 1.454 -0.266 0 N-CA-C 110.3 -0.259 . . . . 0.0 110.3 . . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' B' B ' 32' ' ' TRP . . . . . 0.566 ' CH2' ' HB2' ' A' ' 3' ' ' CYS . 33.5 m95 -137.91 151.79 48.35 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.482 1.114 . . . . 0.0 108.016 179.994 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' B' B ' 33' ' ' CYS . . . . . 0.458 ' HB2' ' CG1' ' A' ' 4' ' ' VAL . 1.7 m -149.17 156.87 42.82 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.505 1.128 . . . . 0.0 108.288 -179.969 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' B' B ' 34' ' ' VAL . . . . . 0.621 ' CG2' ' CE2' ' B' ' 47' ' ' TYR . 16.4 m -150.38 122.23 1.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.525 1.141 . . . . 0.0 109.313 179.986 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' B' B ' 35' ' ' TYR . . . . . 0.448 ' O ' ' HA ' ' A' ' 6' ' ' ALA . 0.9 OUTLIER -132.26 112.24 12.07 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.522 1.138 . . . . 0.0 111.029 -179.991 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' B' B ' 36' ' ' ALA . . . . . . . . . . . . . . . -128.79 151.3 49.73 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.489 1.118 . . . . 0.0 109.293 -179.933 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' B' B ' 37' ' ' TYR . . . . . 0.569 ' CE1' HD11 ' B' ' 44' ' ' LEU . 17.4 t80 -138.53 81.96 1.88 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.511 1.132 . . . . 0.0 110.946 -179.957 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' B' B ' 38' ' ' VAL . . . . . . . . . . . . . 90.9 t -104.21 144.39 14.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.484 1.115 . . . . 0.0 109.272 -179.992 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' B' B ' 39' ' ' ARG . . . . . . . . . . . . . 5.7 ttp85 -133.25 137.61 46.15 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.53 1.144 . . . . 0.0 110.302 179.934 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' B' B ' 40' ' ' ILE . . . . . 0.504 ' O ' ' N ' ' B' ' 42' ' ' GLY . 1.5 mt -141.54 149.83 19.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.532 1.145 . . . . 0.0 109.293 -179.995 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' B' B ' 41' ' ' ARG . . . . . . . . . . . . . 1.9 mmm180 49.62 -88.66 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.479 1.112 . . . . 0.0 110.272 179.983 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' B' B ' 42' ' ' GLY . . . . . 0.504 ' N ' ' O ' ' B' ' 40' ' ' ILE . . . -153.76 33.78 0.75 Allowed Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.489 1.118 . . . . 0.0 110.974 -179.966 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' B' B ' 43' ' ' VAL . . . . . . . . . . . . . 1.0 OUTLIER -135.46 126.38 44.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.506 0.768 . . . . 0.0 109.288 179.993 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' B' B ' 44' ' ' LEU . . . . . 0.569 HD11 ' CE1' ' B' ' 37' ' ' TYR . 2.4 tp -99.65 120.81 40.29 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.461 1.101 . . . . 0.0 109.299 -179.961 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' B' B ' 45' ' ' VAL . . . . . . . . . . . . . 2.8 t -103.86 105.66 18.81 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.49 1.119 . . . . 0.0 109.253 -179.963 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' B' B ' 46' ' ' ARG . . . . . . . . . . . . . 7.5 mtm180 -107.74 114.89 29.17 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.493 1.12 . . . . 0.0 110.264 -179.998 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' B' B ' 47' ' ' TYR . . . . . 0.621 ' CE2' ' CG2' ' B' ' 34' ' ' VAL . 7.0 t80 -100.06 139.6 35.5 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.489 1.118 . . . . 0.0 111.013 179.964 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' B' B ' 48' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -150.41 72.03 1.08 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.467 1.105 . . . . 0.0 110.324 179.973 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' B' B ' 49' ' ' ARG . . . . . 0.571 ' HB2' ' CE1' ' B' ' 47' ' ' TYR . 0.0 OUTLIER -101.63 149.78 23.77 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.472 1.108 . . . . 0.0 110.287 -179.996 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' B' B ' 50' ' ' CYS . . . . . 0.567 ' N ' ' CD ' ' B' ' 49' ' ' ARG . 87.4 m -150.76 147.18 26.99 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.489 1.118 . . . . 0.0 108.286 -179.99 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' B' B ' 51' ' ' TRP . . . . . 0.495 ' C ' ' CE3' ' B' ' 51' ' ' TRP . 1.1 t90 . . . . . 0 C--N 1.326 -0.454 0 N-CA-C 107.979 -1.119 . . . . 0.0 107.979 179.997 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 2' ' ' TRP . . . . . 0.472 ' HB3' ' CA ' ' B' ' 31' ' ' ARG . 2.5 m95 . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 107.994 -1.113 . . . . 0.0 107.994 . . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 85.3 m -150.28 -175.21 4.99 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.56 1.162 . . . . 0.0 108.299 179.995 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 4' ' ' VAL . . . . . 0.542 ' CG2' ' CB ' ' A' ' 19' ' ' ARG . 0.8 OUTLIER -139.24 133.54 39.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.492 1.12 . . . . 0.0 109.315 179.979 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 5' ' ' TYR . . . . . 0.709 ' CE2' ' CZ ' ' A' ' 18' ' ' ARG . 4.6 m-85 -125.4 123.38 39.19 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.494 1.121 . . . . 0.0 110.991 179.961 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . 0.42 ' HA ' ' O ' ' B' ' 35' ' ' TYR . . . -129.85 143.68 50.93 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.498 1.124 . . . . 0.0 109.289 179.984 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 7' ' ' TYR . . . . . 0.557 ' CD2' ' HD2' ' A' ' 16' ' ' ARG . 5.6 t80 -144.25 110.21 5.37 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.462 1.101 . . . . 0.0 111.015 -179.975 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 8' ' ' VAL . . . . . 0.418 ' O ' ' CD1' ' A' ' 14' ' ' LEU . 67.1 t -111.3 145.28 17.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.446 1.091 . . . . 0.0 109.269 -179.974 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 9' ' ' ARG . . . . . 0.546 ' NH2' ' CD1' ' B' ' 40' ' ' ILE . 0.1 OUTLIER -156.34 111.81 2.94 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.505 1.128 . . . . 0.0 110.268 -179.992 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 10' ' ' ILE . . . . . 0.455 ' O ' ' N ' ' A' ' 12' ' ' GLY . 0.8 OUTLIER -141.64 147.92 21.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.547 1.154 . . . . 0.0 109.291 -179.988 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 6.7 mmt-85 60.97 -80.82 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.477 1.111 . . . . 0.0 110.349 -179.969 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 12' ' ' GLY . . . . . 0.455 ' N ' ' O ' ' A' ' 10' ' ' ILE . . . -166.19 28.42 0.19 Allowed Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.467 1.104 . . . . 0.0 110.998 179.991 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 39.4 t -124.82 125.16 69.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.463 0.743 . . . . 0.0 109.3 -179.969 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . 0.484 HD13 ' CZ ' ' A' ' 7' ' ' TYR . 0.6 OUTLIER -101.25 112.68 25.24 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.439 1.087 . . . . 0.0 109.328 -179.981 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 15' ' ' VAL . . . . . 0.427 ' N ' HD11 ' A' ' 14' ' ' LEU . 2.3 t -111.84 92.24 2.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.475 1.109 . . . . 0.0 109.25 -179.939 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 16' ' ' ARG . . . . . 0.557 ' HD2' ' CD2' ' A' ' 7' ' ' TYR . 0.3 OUTLIER -95.51 113.81 25.5 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.555 1.159 . . . . 0.0 110.334 179.939 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 17' ' ' TYR . . . . . 0.401 ' HB3' ' CB ' ' A' ' 6' ' ' ALA . 4.4 t80 -102.17 157.04 17.17 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.52 1.138 . . . . 0.0 110.96 -179.967 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 18' ' ' ARG . . . . . 0.709 ' CZ ' ' CE2' ' A' ' 5' ' ' TYR . 11.8 mmm-85 -149.84 177.09 10.14 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.542 1.151 . . . . 0.0 110.292 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . 0.542 ' CB ' ' CG2' ' A' ' 4' ' ' VAL . 0.2 OUTLIER -179.92 158.68 0.77 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.541 1.151 . . . . 0.0 110.259 179.995 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 6.5 m -150.8 154.3 37.04 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.466 1.104 . . . . 0.0 108.296 179.977 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 21' ' ' TRP . . . . . . . . . . . . . 5.6 t90 . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.475 1.109 . . . . 0.0 108.028 179.983 . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' B' B ' 31' ' ' ARG . . . . . 0.472 ' CA ' ' HB3' ' A' ' 2' ' ' TRP . 0.7 OUTLIER . . . . . 0 N--CA 1.453 -0.28 0 N-CA-C 110.31 -0.255 . . . . 0.0 110.31 . . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' B' B ' 32' ' ' TRP . . . . . 0.421 ' HB3' ' CD1' ' B' ' 51' ' ' TRP . 30.4 m95 -116.28 87.91 2.78 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.539 1.149 . . . . 0.0 108.008 179.967 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' B' B ' 33' ' ' CYS . . . . . 0.468 ' HA ' ' CB ' ' B' ' 50' ' ' CYS . 1.6 m -89.39 151.62 21.95 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.508 1.13 . . . . 0.0 108.3 -179.997 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' B' B ' 34' ' ' VAL . . . . . 0.565 HG22 ' CD2' ' B' ' 47' ' ' TYR . 2.4 m -150.3 117.51 0.8 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.485 1.116 . . . . 0.0 109.32 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' B' B ' 35' ' ' TYR . . . . . 0.42 ' O ' ' HA ' ' A' ' 6' ' ' ALA . 0.4 OUTLIER -143.31 120.35 11.39 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.477 1.11 . . . . 0.0 111.008 -179.982 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' B' B ' 36' ' ' ALA . . . . . . . . . . . . . . . -137.32 150.9 48.08 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.471 1.107 . . . . 0.0 109.335 179.958 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' B' B ' 37' ' ' TYR . . . . . 0.573 ' CE1' HD11 ' B' ' 44' ' ' LEU . 17.1 t80 -141.11 78.67 1.66 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.434 1.084 . . . . 0.0 111.032 -179.956 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' B' B ' 38' ' ' VAL . . . . . . . . . . . . . 88.4 t -98.33 141.36 16.37 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.524 1.14 . . . . 0.0 109.322 -179.99 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' B' B ' 39' ' ' ARG . . . . . . . . . . . . . 1.1 ttt180 -139.94 136.11 33.49 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.469 1.106 . . . . 0.0 110.263 -179.98 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' B' B ' 40' ' ' ILE . . . . . 0.55 ' O ' ' N ' ' B' ' 42' ' ' GLY . 0.1 OUTLIER -150.77 158.44 5.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.498 1.124 . . . . 0.0 109.283 179.993 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' B' B ' 41' ' ' ARG . . . . . 0.417 ' NE ' ' HA ' ' B' ' 41' ' ' ARG . 5.8 mmp_? 51.08 -85.3 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.492 1.12 . . . . 0.0 110.303 179.999 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' B' B ' 42' ' ' GLY . . . . . 0.55 ' N ' ' O ' ' B' ' 40' ' ' ILE . . . -160.69 28.03 0.31 Allowed Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.519 1.137 . . . . 0.0 111.011 -179.988 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' B' B ' 43' ' ' VAL . . . . . . . . . . . . . 0.9 OUTLIER -130.53 124.57 57.43 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.438 0.728 . . . . 0.0 109.326 179.999 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' B' B ' 44' ' ' LEU . . . . . 0.573 HD11 ' CE1' ' B' ' 37' ' ' TYR . 1.8 tp -100.55 113.73 26.77 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.523 1.139 . . . . 0.0 109.29 -179.968 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' B' B ' 45' ' ' VAL . . . . . . . . . . . . . 2.1 t -103.78 93.58 2.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.486 1.116 . . . . 0.0 109.308 179.985 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' B' B ' 46' ' ' ARG . . . . . 0.557 ' HD2' ' CE2' ' B' ' 37' ' ' TYR . 6.9 ptm180 -111.53 152.13 27.87 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.508 1.13 . . . . 0.0 110.319 179.995 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' B' B ' 47' ' ' TYR . . . . . 0.565 ' CD2' HG22 ' B' ' 34' ' ' VAL . 4.5 t80 -139.74 144.52 37.51 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.489 1.118 . . . . 0.0 110.99 -179.974 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' B' B ' 48' ' ' ARG . . . . . . . . . . . . . 1.9 ptt85 -151.26 111.54 4.14 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.525 1.14 . . . . 0.0 110.3 -179.978 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' B' B ' 49' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 179.8 163.46 1.03 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.468 1.105 . . . . 0.0 110.257 179.997 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' B' B ' 50' ' ' CYS . . . . . 0.468 ' CB ' ' HA ' ' B' ' 33' ' ' CYS . 3.4 m -146.54 161.57 40.2 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.464 1.102 . . . . 0.0 108.316 179.99 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' B' B ' 51' ' ' TRP . . . . . 0.421 ' CD1' ' HB3' ' B' ' 32' ' ' TRP . 3.1 m95 . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.538 1.149 . . . . 0.0 107.97 -179.974 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 2' ' ' TRP . . . . . 0.598 ' CE3' ' N ' ' B' ' 31' ' ' ARG . 2.7 m95 . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 107.974 -1.121 . . . . 0.0 107.974 . . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . 0.568 ' HB2' ' CH2' ' B' ' 32' ' ' TRP . 1.7 m -146.41 159.01 43.94 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.534 1.146 . . . . 0.0 108.282 -179.984 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 4' ' ' VAL . . . . . 0.466 ' CG1' ' HB2' ' B' ' 33' ' ' CYS . 2.7 m -144.61 123.0 5.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.483 1.114 . . . . 0.0 109.297 -179.956 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 2.5 m-85 -114.16 142.68 45.94 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.477 1.111 . . . . 0.0 110.965 -179.971 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . 0.459 ' CB ' ' HB3' ' A' ' 17' ' ' TYR . . . -134.83 137.5 43.37 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.437 1.086 . . . . 0.0 109.329 179.969 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 7' ' ' TYR . . . . . 0.641 ' CE2' ' CG2' ' B' ' 38' ' ' VAL . 20.7 t80 -133.95 97.31 3.85 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.49 1.119 . . . . 0.0 111.023 -179.998 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 8' ' ' VAL . . . . . 0.411 ' O ' ' CD1' ' A' ' 14' ' ' LEU . 76.9 t -102.24 141.77 17.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.529 1.143 . . . . 0.0 109.277 -179.99 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 9' ' ' ARG . . . . . 0.423 ' O ' ' HA ' ' B' ' 38' ' ' VAL . 9.3 ttt180 -157.53 113.25 2.82 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.48 1.113 . . . . 0.0 110.323 -179.985 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 10' ' ' ILE . . . . . 0.455 ' O ' ' N ' ' A' ' 12' ' ' GLY . 1.2 mt -144.94 151.56 15.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.552 1.157 . . . . 0.0 109.294 179.978 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 11' ' ' ARG . . . . . 0.409 ' HD3' ' N ' ' A' ' 11' ' ' ARG . 6.7 mmt180 60.69 -81.13 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.49 1.119 . . . . 0.0 110.288 -179.995 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 12' ' ' GLY . . . . . 0.455 ' N ' ' O ' ' A' ' 10' ' ' ILE . . . -167.46 28.58 0.17 Allowed Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.514 1.134 . . . . 0.0 110.967 -179.974 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 40.9 t -127.05 126.84 68.92 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.48 0.753 . . . . 0.0 109.319 -179.995 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . 0.508 HD13 ' CE1' ' A' ' 7' ' ' TYR . 0.7 OUTLIER -101.01 113.21 26.0 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.528 1.143 . . . . 0.0 109.315 -179.995 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 15' ' ' VAL . . . . . 0.439 ' N ' HD11 ' A' ' 14' ' ' LEU . 1.7 t -112.53 91.63 1.81 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.504 1.128 . . . . 0.0 109.325 -179.998 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 29.8 mtp180 -95.37 109.84 21.95 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.524 1.14 . . . . 0.0 110.283 -179.96 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 17' ' ' TYR . . . . . 0.459 ' HB3' ' CB ' ' A' ' 6' ' ' ALA . 4.1 t80 -96.48 156.25 16.42 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.465 1.103 . . . . 0.0 111.029 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 5.5 ptp180 -151.19 163.28 39.21 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.46 1.1 . . . . 0.0 110.308 179.977 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . 0.446 ' HB3' ' CG2' ' A' ' 4' ' ' VAL . 0.0 OUTLIER 179.97 152.3 0.45 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.476 1.11 . . . . 0.0 110.279 -179.98 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 82.0 m -150.29 167.67 26.32 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.47 1.106 . . . . 0.0 108.33 179.993 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 21' ' ' TRP . . . . . . . . . . . . . 1.8 m-90 . . . . . 0 C--N 1.325 -0.477 0 N-CA-C 107.998 -1.112 . . . . 0.0 107.998 -179.978 . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' B' B ' 31' ' ' ARG . . . . . 0.598 ' N ' ' CE3' ' A' ' 2' ' ' TRP . 6.0 mpt_? . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 110.248 -0.278 . . . . 0.0 110.248 . . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' B' B ' 32' ' ' TRP . . . . . 0.568 ' CH2' ' HB2' ' A' ' 3' ' ' CYS . 31.4 m95 -125.28 153.55 43.06 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.531 1.145 . . . . 0.0 107.96 -179.985 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' B' B ' 33' ' ' CYS . . . . . 0.466 ' HB2' ' CG1' ' A' ' 4' ' ' VAL . 1.6 m -149.58 154.73 39.14 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.478 1.111 . . . . 0.0 108.309 -179.967 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' B' B ' 34' ' ' VAL . . . . . 0.586 ' CG2' ' CZ ' ' B' ' 47' ' ' TYR . 35.0 m -150.35 124.87 1.62 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.482 1.114 . . . . 0.0 109.348 179.979 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' B' B ' 35' ' ' TYR . . . . . 0.416 ' O ' ' HA ' ' A' ' 6' ' ' ALA . 2.1 t80 -141.58 108.14 5.33 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.469 1.106 . . . . 0.0 110.997 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' B' B ' 36' ' ' ALA . . . . . . . . . . . . . . . -129.12 136.78 50.67 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.464 1.103 . . . . 0.0 109.321 179.997 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' B' B ' 37' ' ' TYR . . . . . 0.576 ' CE1' HD12 ' B' ' 44' ' ' LEU . 13.7 t80 -128.58 78.21 1.83 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.502 1.126 . . . . 0.0 110.988 179.961 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' B' B ' 38' ' ' VAL . . . . . 0.641 ' CG2' ' CE2' ' A' ' 7' ' ' TYR . 87.6 t -99.51 142.45 15.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.559 1.162 . . . . 0.0 109.259 -179.99 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' B' B ' 39' ' ' ARG . . . . . . . . . . . . . 1.4 ttp85 -139.44 136.17 34.35 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.523 1.139 . . . . 0.0 110.303 -179.978 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' B' B ' 40' ' ' ILE . . . . . 0.53 ' O ' ' N ' ' B' ' 42' ' ' GLY . 0.4 OUTLIER -150.02 157.74 6.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.481 1.113 . . . . 0.0 109.327 -179.983 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' B' B ' 41' ' ' ARG . . . . . 0.402 ' N ' ' CG2' ' B' ' 40' ' ' ILE . 10.1 mmm180 52.9 -84.5 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.467 1.104 . . . . 0.0 110.287 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' B' B ' 42' ' ' GLY . . . . . 0.53 ' N ' ' O ' ' B' ' 40' ' ' ILE . . . -162.1 26.86 0.25 Allowed Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.471 1.107 . . . . 0.0 110.948 -179.984 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' B' B ' 43' ' ' VAL . . . . . . . . . . . . . 0.9 OUTLIER -130.85 123.53 54.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.456 0.739 . . . . 0.0 109.335 179.946 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' B' B ' 44' ' ' LEU . . . . . 0.576 HD12 ' CE1' ' B' ' 37' ' ' TYR . 2.0 tp -100.53 115.21 29.59 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.529 1.143 . . . . 0.0 109.302 -179.98 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' B' B ' 45' ' ' VAL . . . . . . . . . . . . . 3.1 t -97.55 106.18 18.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.515 1.134 . . . . 0.0 109.286 -179.963 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' B' B ' 46' ' ' ARG . . . . . 0.49 ' CZ ' ' CD2' ' B' ' 44' ' ' LEU . 0.4 OUTLIER -109.63 113.49 26.31 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.472 1.107 . . . . 0.0 110.349 179.958 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' B' B ' 47' ' ' TYR . . . . . 0.586 ' CZ ' ' CG2' ' B' ' 34' ' ' VAL . 5.2 t80 -100.25 135.52 41.55 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.452 1.095 . . . . 0.0 111.0 -179.979 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' B' B ' 48' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -150.47 117.93 6.09 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.491 1.12 . . . . 0.0 110.293 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' B' B ' 49' ' ' ARG . . . . . . . . . . . . . 4.7 tpp180 -165.51 160.48 17.82 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.538 1.149 . . . . 0.0 110.303 -179.971 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' B' B ' 50' ' ' CYS . . . . . . . . . . . . . 81.1 m -151.3 146.16 25.84 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.53 1.144 . . . . 0.0 108.307 179.974 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' B' B ' 51' ' ' TRP . . . . . 0.432 ' C ' ' CE3' ' B' ' 51' ' ' TRP . 3.4 t90 . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.51 1.131 . . . . 0.0 107.964 -179.985 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 2' ' ' TRP . . . . . 0.44 ' CE3' ' HB2' ' B' ' 31' ' ' ARG . 1.2 t-105 . . . . . 0 N--CA 1.454 -0.265 0 N-CA-C 108.002 -1.11 . . . . 0.0 108.002 . . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . 0.611 ' HB2' ' CZ2' ' B' ' 32' ' ' TRP . 1.8 m -129.81 165.12 22.61 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.52 1.138 . . . . 0.0 108.336 179.962 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 4' ' ' VAL . . . . . 0.467 ' CG2' ' HB3' ' A' ' 19' ' ' ARG . 2.5 m -150.17 121.6 1.2 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.532 1.145 . . . . 0.0 109.272 -179.968 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 3.1 m-85 -113.43 144.02 43.5 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.523 1.139 . . . . 0.0 111.001 -179.994 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . 0.454 ' CB ' ' HB3' ' A' ' 17' ' ' TYR . . . -140.48 143.04 35.28 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.512 1.133 . . . . 0.0 109.26 -179.966 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 7' ' ' TYR . . . . . 0.567 ' CD2' ' HG2' ' A' ' 16' ' ' ARG . 9.4 t80 -146.15 107.65 4.26 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.441 1.088 . . . . 0.0 111.021 179.985 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 8' ' ' VAL . . . . . 0.477 ' CG1' ' HB3' ' B' ' 37' ' ' TYR . 31.7 t -111.14 133.11 57.77 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.456 1.097 . . . . 0.0 109.294 -179.988 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 9' ' ' ARG . . . . . 0.442 ' C ' ' CG1' ' A' ' 10' ' ' ILE . 1.2 ttt85 -147.48 121.51 9.43 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.531 1.144 . . . . 0.0 110.246 -179.965 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 10' ' ' ILE . . . . . 0.557 HD11 ' CD1' ' B' ' 37' ' ' TYR . 1.3 mt -150.63 151.5 12.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.519 1.137 . . . . 0.0 109.285 179.937 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 3.9 mpt_? 58.59 -82.89 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.505 1.128 . . . . 0.0 110.294 179.989 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 12' ' ' GLY . . . . . 0.472 ' N ' ' O ' ' A' ' 10' ' ' ILE . . . -159.96 25.62 0.31 Allowed Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.49 1.119 . . . . 0.0 110.952 -179.976 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 48.0 t -118.12 151.86 20.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.468 0.746 . . . . 0.0 109.291 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . 0.457 ' CD2' ' OH ' ' A' ' 7' ' ' TYR . 0.4 OUTLIER -139.52 116.26 10.81 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.458 1.099 . . . . 0.0 109.322 -179.987 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 15' ' ' VAL . . . . . 0.43 ' N ' HD12 ' A' ' 14' ' ' LEU . 1.5 t -121.58 95.08 3.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.477 1.11 . . . . 0.0 109.352 -179.982 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 16' ' ' ARG . . . . . 0.567 ' HG2' ' CD2' ' A' ' 7' ' ' TYR . 0.3 OUTLIER -90.03 103.23 15.92 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.484 1.115 . . . . 0.0 110.322 -179.96 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 17' ' ' TYR . . . . . 0.454 ' HB3' ' CB ' ' A' ' 6' ' ' ALA . 3.1 t80 -89.91 153.22 20.79 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.538 1.149 . . . . 0.0 110.974 -179.959 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -151.92 163.79 38.51 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.462 1.101 . . . . 0.0 110.294 179.985 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . 0.467 ' HB3' ' CG2' ' A' ' 4' ' ' VAL . 0.0 OUTLIER 179.77 150.08 0.34 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.524 1.14 . . . . 0.0 110.282 -179.983 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 71.7 m -150.64 145.44 25.87 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.489 1.118 . . . . 0.0 108.286 -179.984 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 21' ' ' TRP . . . . . 0.481 ' C ' ' CE3' ' A' ' 21' ' ' TRP . 1.7 t90 . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.51 1.131 . . . . 0.0 108.031 -179.994 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' B' B ' 31' ' ' ARG . . . . . 0.44 ' HB2' ' CE3' ' A' ' 2' ' ' TRP . 0.6 OUTLIER . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 110.29 -0.263 . . . . 0.0 110.29 . . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' B' B ' 32' ' ' TRP . . . . . 0.611 ' CZ2' ' HB2' ' A' ' 3' ' ' CYS . 18.3 m95 -144.09 105.1 4.21 Favored 'General case' 0 C--N 1.325 -0.487 0 N-CA-C 107.991 -1.114 . . . . 0.0 107.991 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' B' B ' 33' ' ' CYS . . . . . . . . . . . . . 1.7 m -89.33 155.17 19.53 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.514 1.134 . . . . 0.0 108.36 179.956 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' B' B ' 34' ' ' VAL . . . . . 0.673 ' CG2' ' CE1' ' B' ' 47' ' ' TYR . 29.4 m -150.36 125.14 1.67 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.502 1.126 . . . . 0.0 109.32 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' B' B ' 35' ' ' TYR . . . . . 0.418 ' O ' ' HA ' ' A' ' 6' ' ' ALA . 2.7 t80 -143.82 107.92 4.74 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.5 1.125 . . . . 0.0 111.007 179.989 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' B' B ' 36' ' ' ALA . . . . . . . . . . . . . . . -127.88 161.24 29.51 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.496 1.122 . . . . 0.0 109.327 179.98 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' B' B ' 37' ' ' TYR . . . . . 0.601 ' CE2' ' CD ' ' B' ' 46' ' ' ARG . 7.6 t80 -150.35 77.47 1.3 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.571 1.169 . . . . 0.0 111.017 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' B' B ' 38' ' ' VAL . . . . . 0.429 ' HA ' ' O ' ' A' ' 9' ' ' ARG . 90.9 t -102.9 142.63 16.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.483 1.114 . . . . 0.0 109.335 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' B' B ' 39' ' ' ARG . . . . . . . . . . . . . 7.9 ttp180 -136.3 136.63 39.93 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.53 1.144 . . . . 0.0 110.267 -179.982 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' B' B ' 40' ' ' ILE . . . . . 0.535 ' O ' ' N ' ' B' ' 42' ' ' GLY . 0.3 OUTLIER -145.74 161.6 11.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.482 1.114 . . . . 0.0 109.273 179.997 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' B' B ' 41' ' ' ARG . . . . . 0.458 ' N ' ' CG2' ' B' ' 40' ' ' ILE . 0.2 OUTLIER 42.02 -91.09 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.472 1.108 . . . . 0.0 110.31 179.994 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' B' B ' 42' ' ' GLY . . . . . 0.535 ' N ' ' O ' ' B' ' 40' ' ' ILE . . . -152.19 33.35 0.86 Allowed Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.49 1.119 . . . . 0.0 110.996 -179.972 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' B' B ' 43' ' ' VAL . . . . . . . . . . . . . 0.9 OUTLIER -134.4 119.37 29.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.539 0.788 . . . . 0.0 109.277 -179.949 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' B' B ' 44' ' ' LEU . . . . . 0.547 HD11 ' CE1' ' B' ' 37' ' ' TYR . 2.5 tp -100.28 115.68 30.49 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.449 1.093 . . . . 0.0 109.282 -179.98 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' B' B ' 45' ' ' VAL . . . . . . . . . . . . . 3.2 t -101.35 106.82 20.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.51 1.131 . . . . 0.0 109.28 -179.98 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' B' B ' 46' ' ' ARG . . . . . 0.601 ' CD ' ' CE2' ' B' ' 37' ' ' TYR . 62.2 mtm180 -116.58 112.17 20.94 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.434 1.084 . . . . 0.0 110.294 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' B' B ' 47' ' ' TYR . . . . . 0.673 ' CE1' ' CG2' ' B' ' 34' ' ' VAL . 2.0 t80 -100.14 135.44 41.57 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.55 1.156 . . . . 0.0 110.972 -179.995 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' B' B ' 48' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -150.77 105.72 3.31 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.505 1.128 . . . . 0.0 110.259 179.978 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' B' B ' 49' ' ' ARG . . . . . 0.411 ' NE ' ' HA ' ' B' ' 49' ' ' ARG . 3.8 tpp180 179.81 168.57 1.2 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.52 1.137 . . . . 0.0 110.272 179.968 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' B' B ' 50' ' ' CYS . . . . . 0.405 ' HA ' ' O ' ' B' ' 32' ' ' TRP . 3.2 m -143.56 154.71 43.87 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.507 1.129 . . . . 0.0 108.291 -180.0 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' B' B ' 51' ' ' TRP . . . . . . . . . . . . . 21.3 t90 . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.53 1.144 . . . . 0.0 108.002 -179.981 . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 2' ' ' TRP . . . . . 0.475 ' HB3' ' CA ' ' B' ' 31' ' ' ARG . 2.8 m95 . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 107.997 -1.112 . . . . 0.0 107.997 . . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 68.4 m -149.94 -175.52 5.08 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.519 1.137 . . . . 0.0 108.335 179.979 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 4' ' ' VAL . . . . . 0.491 ' CG2' ' HB3' ' A' ' 19' ' ' ARG . 0.8 OUTLIER -143.63 130.89 17.7 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.526 1.141 . . . . 0.0 109.272 -179.974 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 12.4 m-85 -123.56 126.47 46.72 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.491 1.119 . . . . 0.0 111.005 179.974 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . 0.403 ' HA ' ' O ' ' B' ' 35' ' ' TYR . . . -127.59 148.54 50.36 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.495 1.122 . . . . 0.0 109.289 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 7' ' ' TYR . . . . . 0.465 ' CE2' ' HD2' ' A' ' 16' ' ' ARG . 5.3 t80 -148.68 110.92 4.65 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.507 1.13 . . . . 0.0 111.001 179.991 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 8' ' ' VAL . . . . . 0.451 ' CG1' ' HB3' ' B' ' 37' ' ' TYR . 13.9 t -115.47 132.95 63.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.463 1.102 . . . . 0.0 109.282 -179.993 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 9' ' ' ARG . . . . . 0.435 ' C ' ' CG1' ' A' ' 10' ' ' ILE . 0.2 OUTLIER -147.35 120.19 8.69 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.502 1.126 . . . . 0.0 110.319 179.943 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 10' ' ' ILE . . . . . 0.541 HD13 ' CD1' ' B' ' 37' ' ' TYR . 1.5 mt -150.13 152.46 11.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.485 1.115 . . . . 0.0 109.337 179.997 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 2.8 mpt_? 59.34 -82.9 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.496 1.122 . . . . 0.0 110.292 -179.986 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 12' ' ' GLY . . . . . 0.462 ' N ' ' O ' ' A' ' 10' ' ' ILE . . . -160.85 26.09 0.28 Allowed Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.508 1.13 . . . . 0.0 111.013 -179.986 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 25.8 t -121.21 153.8 24.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.504 0.767 . . . . 0.0 109.3 -179.964 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . 0.451 ' CD2' ' OH ' ' A' ' 7' ' ' TYR . 0.8 OUTLIER -139.43 112.1 7.82 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.458 1.099 . . . . 0.0 109.331 -179.986 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 15' ' ' VAL . . . . . 0.426 ' N ' HD13 ' A' ' 14' ' ' LEU . 1.6 t -113.97 94.48 3.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.541 1.15 . . . . 0.0 109.275 -179.951 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 16' ' ' ARG . . . . . 0.465 ' HD2' ' CE2' ' A' ' 7' ' ' TYR . 51.3 mtp180 -90.79 104.95 17.48 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.504 1.127 . . . . 0.0 110.277 179.997 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 17' ' ' TYR . . . . . 0.407 ' O ' ' HG3' ' A' ' 18' ' ' ARG . 4.4 t80 -92.45 156.75 16.98 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.425 1.078 . . . . 0.0 111.005 180.0 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 18' ' ' ARG . . . . . 0.407 ' HG3' ' O ' ' A' ' 17' ' ' TYR . 17.7 mtp180 -150.23 175.23 11.97 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.531 1.144 . . . . 0.0 110.303 179.998 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . 0.491 ' HB3' ' CG2' ' A' ' 4' ' ' VAL . 0.0 OUTLIER 179.72 156.39 0.6 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.453 1.096 . . . . 0.0 110.317 -179.996 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 22.6 m -148.21 155.25 41.14 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.492 1.12 . . . . 0.0 108.303 -179.94 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 21' ' ' TRP . . . . . . . . . . . . . 1.6 t-105 . . . . . 0 C--N 1.325 -0.458 0 N-CA-C 107.972 -1.121 . . . . 0.0 107.972 -179.983 . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' B' B ' 31' ' ' ARG . . . . . 0.491 ' CG ' ' O ' ' B' ' 51' ' ' TRP . 0.6 OUTLIER . . . . . 0 N--CA 1.453 -0.277 0 N-CA-C 110.251 -0.277 . . . . 0.0 110.251 . . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' B' B ' 32' ' ' TRP . . . . . 0.419 ' O ' ' HA ' ' B' ' 50' ' ' CYS . 29.8 m95 -114.61 85.9 2.33 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.527 1.142 . . . . 0.0 107.995 -179.981 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' B' B ' 33' ' ' CYS . . . . . . . . . . . . . 1.6 m -88.79 151.6 22.29 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.512 1.132 . . . . 0.0 108.289 179.997 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' B' B ' 34' ' ' VAL . . . . . 0.579 ' CG2' ' CE2' ' B' ' 47' ' ' TYR . 3.2 m -150.63 120.66 0.99 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.519 1.137 . . . . 0.0 109.288 -179.979 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' B' B ' 35' ' ' TYR . . . . . 0.404 ' HA ' ' O ' ' B' ' 47' ' ' TYR . 4.0 t80 -144.53 114.95 7.59 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.488 1.117 . . . . 0.0 110.985 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' B' B ' 36' ' ' ALA . . . . . 0.408 ' CB ' ' O ' ' A' ' 7' ' ' TYR . . . -133.96 157.64 45.54 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.471 1.107 . . . . 0.0 109.305 179.973 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' B' B ' 37' ' ' TYR . . . . . 0.565 ' CE1' HD13 ' B' ' 44' ' ' LEU . 17.7 t80 -146.81 80.22 1.54 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.515 1.134 . . . . 0.0 110.988 -179.973 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' B' B ' 38' ' ' VAL . . . . . . . . . . . . . 84.7 t -103.81 138.1 29.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.466 1.104 . . . . 0.0 109.288 179.997 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' B' B ' 39' ' ' ARG . . . . . . . . . . . . . 11.1 ttp180 -127.44 137.35 52.68 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.548 1.155 . . . . 0.0 110.258 -179.964 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' B' B ' 40' ' ' ILE . . . . . 0.488 ' O ' ' N ' ' B' ' 42' ' ' GLY . 1.4 mt -140.49 138.7 36.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.488 1.117 . . . . 0.0 109.279 -179.984 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' B' B ' 41' ' ' ARG . . . . . . . . . . . . . 18.7 mmm180 58.33 -82.42 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.499 1.125 . . . . 0.0 110.266 179.992 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' B' B ' 42' ' ' GLY . . . . . 0.488 ' N ' ' O ' ' B' ' 40' ' ' ILE . . . -157.77 24.47 0.42 Allowed Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.486 1.116 . . . . 0.0 111.009 -179.983 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' B' B ' 43' ' ' VAL . . . . . . . . . . . . . 0.9 OUTLIER -123.81 124.97 70.39 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.486 0.756 . . . . 0.0 109.312 -179.986 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' B' B ' 44' ' ' LEU . . . . . 0.565 HD13 ' CE1' ' B' ' 37' ' ' TYR . 2.3 tp -100.25 118.28 36.23 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.533 1.146 . . . . 0.0 109.295 -179.991 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' B' B ' 45' ' ' VAL . . . . . . . . . . . . . 2.5 t -108.49 92.56 2.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.49 1.119 . . . . 0.0 109.241 -179.975 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' B' B ' 46' ' ' ARG . . . . . 0.46 ' HD2' ' CE2' ' B' ' 37' ' ' TYR . 7.4 ptm180 -110.16 121.13 44.55 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.522 1.139 . . . . 0.0 110.321 179.941 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' B' B ' 47' ' ' TYR . . . . . 0.579 ' CE2' ' CG2' ' B' ' 34' ' ' VAL . 4.0 t80 -100.31 144.54 29.2 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.528 1.143 . . . . 0.0 111.017 179.983 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' B' B ' 48' ' ' ARG . . . . . . . . . . . . . 2.3 ptt180 -150.39 119.65 6.82 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.462 1.101 . . . . 0.0 110.328 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' B' B ' 49' ' ' ARG . . . . . 0.592 ' CZ ' ' CE3' ' B' ' 51' ' ' TRP . 0.0 OUTLIER -178.49 149.52 0.5 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.456 1.098 . . . . 0.0 110.27 -179.978 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' B' B ' 50' ' ' CYS . . . . . 0.561 ' N ' ' CD ' ' B' ' 49' ' ' ARG . 60.9 m -141.95 136.43 30.37 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.45 1.094 . . . . 0.0 108.303 -179.993 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' B' B ' 51' ' ' TRP . . . . . 0.592 ' CE3' ' CZ ' ' B' ' 49' ' ' ARG . 1.4 t-105 . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.49 1.119 . . . . 0.0 108.001 -179.979 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 2' ' ' TRP . . . . . 0.653 ' CE3' ' N ' ' B' ' 31' ' ' ARG . 2.5 m95 . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 108.011 -1.107 . . . . 0.0 108.011 . . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 3' ' ' CYS . . . . . 0.579 ' HB2' ' CZ2' ' B' ' 32' ' ' TRP . 1.8 m -106.68 160.33 15.54 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.527 1.142 . . . . 0.0 108.285 -179.998 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 4' ' ' VAL . . . . . 0.485 ' CG2' ' HB3' ' A' ' 19' ' ' ARG . 0.4 OUTLIER -145.71 112.8 1.23 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.469 1.106 . . . . 0.0 109.343 179.971 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 3.0 m-85 -114.8 156.82 24.18 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.563 1.164 . . . . 0.0 110.977 -179.971 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . 0.476 ' CB ' ' HB3' ' A' ' 17' ' ' TYR . . . -150.51 145.7 26.15 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.49 1.119 . . . . 0.0 109.323 179.942 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 7' ' ' TYR . . . . . 0.511 ' C ' ' CD1' ' A' ' 7' ' ' TYR . 0.7 OUTLIER -150.65 111.78 4.36 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.495 1.122 . . . . 0.0 111.055 179.966 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 39.6 t -115.67 141.42 32.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.523 1.14 . . . . 0.0 109.302 -179.97 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 9' ' ' ARG . . . . . 0.553 ' NH2' ' CD1' ' B' ' 40' ' ' ILE . 0.4 OUTLIER -159.88 114.96 2.36 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.493 1.121 . . . . 0.0 110.312 179.977 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 10' ' ' ILE . . . . . 0.487 ' O ' ' N ' ' A' ' 12' ' ' GLY . 1.4 mt -144.23 170.35 8.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.489 1.118 . . . . 0.0 109.298 179.978 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 3.2 mpt_? 39.81 -94.69 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.455 1.097 . . . . 0.0 110.284 -179.982 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 12' ' ' GLY . . . . . 0.487 ' N ' ' O ' ' A' ' 10' ' ' ILE . . . -142.87 13.78 2.4 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.445 1.091 . . . . 0.0 111.016 -179.98 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 58.9 t -103.65 151.45 6.53 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.499 0.764 . . . . 0.0 109.29 -179.958 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 14' ' ' LEU . . . . . 0.459 ' CD1' ' HG3' ' A' ' 16' ' ' ARG . 0.3 OUTLIER -139.44 114.72 9.72 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.546 1.154 . . . . 0.0 109.278 -179.946 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 15' ' ' VAL . . . . . 0.431 ' N ' HD12 ' A' ' 14' ' ' LEU . 1.7 t -125.38 93.86 2.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.547 1.155 . . . . 0.0 109.269 179.997 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 16' ' ' ARG . . . . . 0.459 ' HG3' ' CD1' ' A' ' 14' ' ' LEU . 35.0 mtp180 -97.21 105.55 17.72 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.512 1.133 . . . . 0.0 110.284 -179.989 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 17' ' ' TYR . . . . . 0.476 ' HB3' ' CB ' ' A' ' 6' ' ' ALA . 3.3 t80 -89.96 159.16 17.04 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.457 1.098 . . . . 0.0 111.007 179.996 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 2.7 ptp180 -151.11 152.77 33.87 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.516 1.135 . . . . 0.0 110.299 -179.99 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 19' ' ' ARG . . . . . 0.485 ' HB3' ' CG2' ' A' ' 4' ' ' VAL . 9.0 ttt180 -170.56 146.28 2.71 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.524 1.14 . . . . 0.0 110.33 -179.989 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 1.7 m -151.13 141.87 22.78 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.518 1.136 . . . . 0.0 108.282 179.995 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 21' ' ' TRP . . . . . 0.48 ' CZ3' HG13 ' A' ' 4' ' ' VAL . 5.7 m-90 . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.505 1.128 . . . . 0.0 108.043 179.953 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' B' B ' 31' ' ' ARG . . . . . 0.653 ' N ' ' CE3' ' A' ' 2' ' ' TRP . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.283 0 N-CA-C 110.315 -0.254 . . . . 0.0 110.315 . . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' B' B ' 32' ' ' TRP . . . . . 0.579 ' CZ2' ' HB2' ' A' ' 3' ' ' CYS . 28.4 m95 -134.02 95.78 3.5 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.508 1.13 . . . . 0.0 108.037 179.976 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' B' B ' 33' ' ' CYS . . . . . 0.463 ' HB2' ' CG1' ' A' ' 4' ' ' VAL . 1.7 m -89.73 155.79 18.97 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.473 1.108 . . . . 0.0 108.279 -179.964 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' B' B ' 34' ' ' VAL . . . . . 0.563 HG23 ' CD2' ' B' ' 47' ' ' TYR . 2.1 m -150.13 137.24 13.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.507 1.13 . . . . 0.0 109.31 179.98 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' B' B ' 35' ' ' TYR . . . . . . . . . . . . . 4.6 t80 -143.37 103.91 4.18 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.527 1.142 . . . . 0.0 111.011 -179.976 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' B' B ' 36' ' ' ALA . . . . . 0.45 ' CB ' ' O ' ' A' ' 7' ' ' TYR . . . -129.06 160.07 33.94 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.464 1.102 . . . . 0.0 109.297 -179.987 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' B' B ' 37' ' ' TYR . . . . . 0.576 ' CE2' ' HD3' ' B' ' 46' ' ' ARG . 6.7 t80 -150.35 73.44 1.14 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.491 1.119 . . . . 0.0 111.038 179.997 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' B' B ' 38' ' ' VAL . . . . . 0.4 ' HA ' ' O ' ' A' ' 9' ' ' ARG . 60.3 t -94.01 147.66 5.43 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.491 1.119 . . . . 0.0 109.345 179.981 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' B' B ' 39' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -146.14 135.23 22.67 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.493 1.12 . . . . 0.0 110.306 -179.998 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' B' B ' 40' ' ' ILE . . . . . 0.553 ' CD1' ' NH2' ' A' ' 9' ' ' ARG . 0.2 OUTLIER -151.21 157.15 5.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.573 1.17 . . . . 0.0 109.313 -179.972 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' B' B ' 41' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER 52.59 -84.52 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.48 1.113 . . . . 0.0 110.286 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' B' B ' 42' ' ' GLY . . . . . 0.538 ' N ' ' O ' ' B' ' 40' ' ' ILE . . . -161.06 26.45 0.28 Allowed Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.495 1.122 . . . . 0.0 111.01 -179.986 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' B' B ' 43' ' ' VAL . . . . . . . . . . . . . 1.0 OUTLIER -130.45 127.79 62.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.517 0.775 . . . . 0.0 109.255 -179.992 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' B' B ' 44' ' ' LEU . . . . . 0.561 HD12 ' CE1' ' B' ' 37' ' ' TYR . 2.4 tp -100.3 112.48 24.81 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.465 1.103 . . . . 0.0 109.339 179.959 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' B' B ' 45' ' ' VAL . . . . . . . . . . . . . 2.1 t -99.37 84.61 1.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.492 1.12 . . . . 0.0 109.268 -179.955 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' B' B ' 46' ' ' ARG . . . . . 0.576 ' HD3' ' CE2' ' B' ' 37' ' ' TYR . 0.5 OUTLIER -110.92 152.25 26.97 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.478 1.111 . . . . 0.0 110.315 179.986 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' B' B ' 47' ' ' TYR . . . . . 0.563 ' CD2' HG23 ' B' ' 34' ' ' VAL . 3.4 t80 -139.59 142.95 37.08 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.482 1.114 . . . . 0.0 111.018 -179.976 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' B' B ' 48' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -150.04 85.68 1.41 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.513 1.133 . . . . 0.0 110.281 179.999 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' B' B ' 49' ' ' ARG . . . . . 0.581 ' HA ' ' NE ' ' B' ' 49' ' ' ARG . 0.0 OUTLIER -170.51 -157.89 0.15 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.46 1.1 . . . . 0.0 110.349 -179.989 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' B' B ' 50' ' ' CYS . . . . . 0.496 ' N ' ' HD3' ' B' ' 49' ' ' ARG . 1.6 m -151.49 -168.13 3.0 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.511 1.132 . . . . 0.0 108.328 179.99 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' B' B ' 51' ' ' TRP . . . . . . . . . . . . . 4.6 t90 . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.489 1.118 . . . . 0.0 108.036 179.962 . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . 0.515 ' N ' ' CD ' ' A' ' 1' ' ' ARG . 7.3 mpt_? . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 110.279 -0.267 . . . . 0.0 110.279 . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' TRP . . . . . 0.641 ' CE3' ' N ' ' B' ' 31' ' ' ARG . 2.3 m95 -108.3 127.24 53.69 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.51 1.131 . . . . 0.0 107.964 -179.962 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . 0.559 ' HB2' ' CH2' ' B' ' 32' ' ' TRP . 10.2 m -134.15 175.92 9.05 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.484 1.115 . . . . 0.0 108.303 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . 0.465 ' CG2' ' HB3' ' A' ' 19' ' ' ARG . 0.9 OUTLIER -149.95 130.54 4.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.459 1.099 . . . . 0.0 109.302 179.993 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 1.8 m-85 -124.19 127.6 47.98 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.485 1.115 . . . . 0.0 110.972 179.977 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . 0.402 ' HA ' ' O ' ' B' ' 35' ' ' TYR . . . -127.0 149.32 49.94 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.494 1.121 . . . . 0.0 109.337 179.942 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' TYR . . . . . 0.562 ' CE2' HD21 ' A' ' 14' ' ' LEU . 7.1 t80 -148.89 116.18 6.13 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.48 1.113 . . . . 0.0 110.97 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . 0.461 ' CG1' ' HB3' ' B' ' 37' ' ' TYR . 11.8 t -118.19 133.87 63.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.522 1.139 . . . . 0.0 109.258 -179.972 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' ARG . . . . . 0.549 ' NH2' ' CD1' ' B' ' 40' ' ' ILE . 0.2 OUTLIER -147.77 118.32 7.47 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.522 1.139 . . . . 0.0 110.268 -179.996 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . 0.481 HD11 ' CE1' ' B' ' 37' ' ' TYR . 1.4 mt -150.01 153.49 10.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.484 1.115 . . . . 0.0 109.355 179.925 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 2.7 mpt_? 59.51 -82.9 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.495 1.122 . . . . 0.0 110.297 -179.977 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' GLY . . . . . 0.457 ' N ' ' O ' ' A' ' 10' ' ' ILE . . . -161.66 26.43 0.26 Allowed Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.493 1.121 . . . . 0.0 111.009 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 96.4 t -122.4 154.59 27.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.481 0.753 . . . . 0.0 109.305 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . 0.562 HD21 ' CE2' ' A' ' 7' ' ' TYR . 1.0 OUTLIER -139.33 111.89 7.72 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.474 1.109 . . . . 0.0 109.32 -179.984 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 15' ' ' VAL . . . . . 0.418 ' N ' HD11 ' A' ' 14' ' ' LEU . 1.7 t -113.4 94.18 2.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.551 1.157 . . . . 0.0 109.274 -179.977 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . 0.56 ' HG2' ' CD2' ' A' ' 7' ' ' TYR . 15.3 mtp-105 -90.0 102.7 15.4 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.518 1.136 . . . . 0.0 110.281 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 4.5 t80 -89.81 157.17 18.04 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.536 1.148 . . . . 0.0 111.022 179.968 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 9.3 ptm180 -152.14 172.59 16.11 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.507 1.129 . . . . 0.0 110.264 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . 0.469 ' CZ ' ' CZ2' ' A' ' 21' ' ' TRP . 0.0 OUTLIER 179.57 152.73 0.43 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.521 1.138 . . . . 0.0 110.328 179.997 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 59.9 m -150.64 157.1 42.58 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.505 1.128 . . . . 0.0 108.291 179.983 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 21' ' ' TRP . . . . . 0.469 ' CZ2' ' CZ ' ' A' ' 19' ' ' ARG . 1.2 m-90 . . . . . 0 C--N 1.325 -0.477 0 N-CA-C 108.026 -1.101 . . . . 0.0 108.026 179.954 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 31' ' ' ARG . . . . . 0.641 ' N ' ' CE3' ' A' ' 2' ' ' TRP . 0.9 OUTLIER . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 110.279 -0.267 . . . . 0.0 110.279 . . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 32' ' ' TRP . . . . . 0.559 ' CH2' ' HB2' ' A' ' 3' ' ' CYS . 26.8 m95 -138.73 104.91 5.22 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.536 1.147 . . . . 0.0 107.936 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 33' ' ' CYS . . . . . . . . . . . . . 1.7 m -88.92 152.41 21.74 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.511 1.132 . . . . 0.0 108.3 179.976 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 34' ' ' VAL . . . . . 0.558 ' CG2' ' CE1' ' B' ' 47' ' ' TYR . 2.9 m -150.46 121.87 1.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.479 1.112 . . . . 0.0 109.333 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 35' ' ' TYR . . . . . 0.402 ' O ' ' HA ' ' A' ' 6' ' ' ALA . 3.6 t80 -145.23 115.66 7.6 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.496 1.123 . . . . 0.0 110.982 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 36' ' ' ALA . . . . . 0.489 ' CB ' ' O ' ' A' ' 7' ' ' TYR . . . -133.87 162.14 32.84 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.529 1.143 . . . . 0.0 109.322 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 37' ' ' TYR . . . . . 0.571 ' CE1' HD11 ' B' ' 44' ' ' LEU . 17.9 t80 -148.87 80.19 1.43 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.545 1.153 . . . . 0.0 110.995 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 38' ' ' VAL . . . . . 0.403 ' HA ' ' O ' ' A' ' 9' ' ' ARG . 95.8 t -99.07 140.31 18.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.475 1.109 . . . . 0.0 109.32 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 39' ' ' ARG . . . . . . . . . . . . . 1.5 ttp180 -142.54 135.69 28.54 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.49 1.119 . . . . 0.0 110.301 -179.977 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 40' ' ' ILE . . . . . 0.549 ' CD1' ' NH2' ' A' ' 9' ' ' ARG . 0.2 OUTLIER -150.12 159.07 5.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.461 1.1 . . . . 0.0 109.306 -179.977 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' B' B ' 41' ' ' ARG . . . . . 0.424 ' N ' ' CG2' ' B' ' 40' ' ' ILE . 13.9 mmm180 54.38 -83.95 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.447 1.092 . . . . 0.0 110.291 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 42' ' ' GLY . . . . . 0.515 ' N ' ' O ' ' B' ' 40' ' ' ILE . . . -163.41 27.21 0.22 Allowed Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.486 1.116 . . . . 0.0 111.019 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 43' ' ' VAL . . . . . . . . . . . . . 0.9 OUTLIER -132.28 124.9 53.13 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.493 0.76 . . . . 0.0 109.329 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 44' ' ' LEU . . . . . 0.571 HD11 ' CE1' ' B' ' 37' ' ' TYR . 2.9 tp -100.35 116.44 32.33 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.47 1.106 . . . . 0.0 109.293 -179.98 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 45' ' ' VAL . . . . . . . . . . . . . 2.6 t -99.66 102.55 13.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.514 1.134 . . . . 0.0 109.285 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' B' B ' 46' ' ' ARG . . . . . 0.469 ' HG2' ' CD1' ' B' ' 44' ' ' LEU . 11.7 mtm180 -105.42 147.6 28.06 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.511 1.132 . . . . 0.0 110.259 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 47' ' ' TYR . . . . . 0.558 ' CE1' ' CG2' ' B' ' 34' ' ' VAL . 2.2 t80 -139.79 135.75 33.36 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.467 1.104 . . . . 0.0 111.036 179.954 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 48' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -151.0 123.03 8.2 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.457 1.098 . . . . 0.0 110.324 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 49' ' ' ARG . . . . . 0.564 ' CD ' ' N ' ' B' ' 50' ' ' CYS . 0.0 OUTLIER -178.13 149.98 0.57 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.476 1.11 . . . . 0.0 110.235 -179.995 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' B' B ' 50' ' ' CYS . . . . . 0.564 ' N ' ' CD ' ' B' ' 49' ' ' ARG . 51.7 m -139.17 136.32 34.95 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.507 1.129 . . . . 0.0 108.285 179.964 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' B' B ' 51' ' ' TRP . . . . . 0.557 ' CE2' ' NH2' ' B' ' 49' ' ' ARG . 3.7 m-90 . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.504 1.128 . . . . 0.0 108.011 179.995 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 8.3 mpt_? . . . . . 0 N--CA 1.454 -0.254 0 N-CA-C 110.282 -0.266 . . . . 0.0 110.282 . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 2' ' ' TRP . . . . . 0.495 ' CB ' ' N ' ' B' ' 31' ' ' ARG . 3.6 m95 -137.09 145.87 44.43 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.529 1.143 . . . . 0.0 107.955 -179.986 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . 0.401 ' HA ' ' HA ' ' A' ' 20' ' ' CYS . 92.5 m -150.26 -173.67 4.51 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.53 1.144 . . . . 0.0 108.29 -179.971 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . 0.48 ' CG2' ' HB3' ' A' ' 19' ' ' ARG . 0.8 OUTLIER -142.8 132.76 22.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.476 1.11 . . . . 0.0 109.306 179.997 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 3.1 m-85 -123.69 126.07 45.91 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.496 1.123 . . . . 0.0 111.027 179.999 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -127.44 148.38 50.29 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.514 1.134 . . . . 0.0 109.321 179.978 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 7' ' ' TYR . . . . . 0.571 ' CD2' ' HG2' ' A' ' 16' ' ' ARG . 5.7 t80 -149.39 117.04 6.19 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.494 1.121 . . . . 0.0 110.991 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . 0.415 ' CG1' ' HB3' ' B' ' 37' ' ' TYR . 21.5 t -117.21 134.37 61.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.474 1.108 . . . . 0.0 109.259 -179.968 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 9' ' ' ARG . . . . . 0.436 ' C ' ' CG1' ' A' ' 10' ' ' ILE . 0.2 OUTLIER -146.79 117.1 7.4 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.583 1.177 . . . . 0.0 110.278 -179.989 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . 0.499 HD12 ' CD1' ' B' ' 37' ' ' TYR . 1.5 mt -150.32 152.61 11.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.475 1.11 . . . . 0.0 109.284 179.979 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 2.8 mpt_? 58.34 -83.56 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.451 1.094 . . . . 0.0 110.322 -179.969 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 12' ' ' GLY . . . . . 0.467 ' N ' ' O ' ' A' ' 10' ' ' ILE . . . -160.43 25.72 0.29 Allowed Glycine 0 CA--C 1.531 1.056 0 O-C-N 124.476 1.11 . . . . 0.0 110.993 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 45.0 t -120.69 154.7 24.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.568 0.805 . . . . 0.0 109.307 179.977 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . 0.524 HD23 ' CE2' ' A' ' 7' ' ' TYR . 1.2 tp -139.5 112.52 8.07 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.533 1.146 . . . . 0.0 109.26 -179.974 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 15' ' ' VAL . . . . . 0.415 ' N ' HD13 ' A' ' 14' ' ' LEU . 1.7 t -112.66 94.01 2.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.496 1.122 . . . . 0.0 109.326 -180.0 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . 0.571 ' HG2' ' CD2' ' A' ' 7' ' ' TYR . 1.0 OUTLIER -91.19 100.14 13.02 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.504 1.127 . . . . 0.0 110.339 179.993 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 4.1 t80 -89.91 158.55 17.37 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.479 1.112 . . . . 0.0 110.987 -179.996 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 1.7 ptm180 -151.67 175.79 12.02 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.454 1.096 . . . . 0.0 110.322 179.977 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . 0.48 ' HB3' ' CG2' ' A' ' 4' ' ' VAL . 0.1 OUTLIER 179.78 158.71 0.72 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.496 1.123 . . . . 0.0 110.309 -179.994 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 20' ' ' CYS . . . . . 0.401 ' HA ' ' HA ' ' A' ' 3' ' ' CYS . 10.6 m -146.03 158.59 43.87 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.527 1.142 . . . . 0.0 108.244 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 21' ' ' TRP . . . . . . . . . . . . . 3.0 t90 . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.503 1.127 . . . . 0.0 108.039 179.952 . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' B' B ' 31' ' ' ARG . . . . . 0.501 ' CG ' ' O ' ' B' ' 51' ' ' TRP . 0.7 OUTLIER . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 110.295 -0.261 . . . . 0.0 110.295 . . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 32' ' ' TRP . . . . . . . . . . . . . 31.0 m95 -115.02 88.42 2.87 Favored 'General case' 0 C--N 1.326 -0.456 0 N-CA-C 107.986 -1.116 . . . . 0.0 107.986 179.967 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 33' ' ' CYS . . . . . . . . . . . . . 1.6 m -89.21 153.48 20.89 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.499 1.124 . . . . 0.0 108.276 179.994 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 34' ' ' VAL . . . . . 0.57 ' CG2' ' CZ ' ' B' ' 47' ' ' TYR . 16.8 m -150.14 119.5 0.98 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.526 1.141 . . . . 0.0 109.302 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 35' ' ' TYR . . . . . . . . . . . . . 5.0 t80 -142.75 114.28 7.96 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.505 1.128 . . . . 0.0 111.002 179.968 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 36' ' ' ALA . . . . . 0.501 ' CB ' ' O ' ' A' ' 7' ' ' TYR . . . -134.45 159.45 41.05 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.49 1.119 . . . . 0.0 109.302 179.979 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 37' ' ' TYR . . . . . 0.558 ' CE1' HD12 ' B' ' 44' ' ' LEU . 15.4 t80 -144.79 79.65 1.6 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.491 1.119 . . . . 0.0 111.031 179.998 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 38' ' ' VAL . . . . . 0.434 HG11 ' CD1' ' B' ' 40' ' ' ILE . 97.8 t -101.6 139.8 21.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.525 1.141 . . . . 0.0 109.29 -179.982 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 39' ' ' ARG . . . . . . . . . . . . . 6.4 ttp180 -133.39 133.43 42.39 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.533 1.146 . . . . 0.0 110.293 179.966 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 40' ' ' ILE . . . . . 0.536 ' O ' ' N ' ' B' ' 42' ' ' GLY . 3.0 mp -137.95 163.8 29.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.518 1.137 . . . . 0.0 109.306 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 41' ' ' ARG . . . . . 0.408 ' N ' ' CG2' ' B' ' 40' ' ' ILE . 42.1 mmm-85 39.61 -92.04 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.48 1.113 . . . . 0.0 110.302 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 42' ' ' GLY . . . . . 0.536 ' N ' ' O ' ' B' ' 40' ' ' ILE . . . -151.02 36.69 0.88 Allowed Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.51 1.131 . . . . 0.0 110.975 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 43' ' ' VAL . . . . . . . . . . . . . 1.0 OUTLIER -139.31 126.23 24.57 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.52 0.777 . . . . 0.0 109.325 179.939 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 44' ' ' LEU . . . . . 0.558 HD12 ' CE1' ' B' ' 37' ' ' TYR . 2.5 tp -100.14 120.85 40.51 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.477 1.11 . . . . 0.0 109.283 -179.984 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 45' ' ' VAL . . . . . . . . . . . . . 3.0 t -103.66 106.36 20.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.458 1.098 . . . . 0.0 109.335 179.961 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 46' ' ' ARG . . . . . 0.463 ' CZ ' HD23 ' B' ' 44' ' ' LEU . 2.5 mtm180 -109.9 113.57 26.41 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.439 1.087 . . . . 0.0 110.274 -179.942 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 47' ' ' TYR . . . . . 0.57 ' CZ ' ' CG2' ' B' ' 34' ' ' VAL . 4.4 t80 -100.45 136.78 39.79 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.54 1.15 . . . . 0.0 111.011 -180.0 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 48' ' ' ARG . . . . . . . . . . . . . 2.9 ptt-85 -151.04 126.15 9.88 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.515 1.135 . . . . 0.0 110.32 179.993 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' B' B ' 49' ' ' ARG . . . . . 0.644 ' NH2' ' CZ2' ' B' ' 51' ' ' TRP . 0.0 OUTLIER -175.86 155.13 1.61 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.455 1.097 . . . . 0.0 110.307 -179.968 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' B' B ' 50' ' ' CYS . . . . . 0.425 ' N ' ' CD ' ' B' ' 49' ' ' ARG . 85.3 m -150.38 143.3 24.75 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.513 1.133 . . . . 0.0 108.329 179.987 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' B' B ' 51' ' ' TRP . . . . . 0.644 ' CZ2' ' NH2' ' B' ' 49' ' ' ARG . 0.5 OUTLIER . . . . . 0 C--N 1.325 -0.462 0 N-CA-C 107.983 -1.117 . . . . 0.0 107.983 -179.96 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . 0.456 ' C ' ' CE3' ' A' ' 2' ' ' TRP . 2.3 mmp_? . . . . . 0 N--CA 1.453 -0.285 0 N-CA-C 110.313 -0.254 . . . . 0.0 110.313 . . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 2' ' ' TRP . . . . . 0.612 ' CE3' ' N ' ' B' ' 31' ' ' ARG . 1.7 m95 -103.92 124.45 49.0 Favored 'General case' 0 C--N 1.326 -0.446 0 N-CA-C 107.972 -1.121 . . . . 0.0 107.972 -179.955 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . 0.573 ' HB2' ' CH2' ' B' ' 32' ' ' TRP . 1.7 m -126.18 168.43 14.06 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.472 1.107 . . . . 0.0 108.295 180.0 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . 0.469 ' CG2' ' HB3' ' A' ' 19' ' ' ARG . 1.4 m -150.31 124.8 1.62 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.515 1.135 . . . . 0.0 109.273 -179.965 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 3.8 m-85 -121.63 138.0 54.51 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.467 1.104 . . . . 0.0 111.014 179.978 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . 0.419 ' CB ' ' HB3' ' A' ' 17' ' ' TYR . . . -131.45 144.38 51.13 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.519 1.137 . . . . 0.0 109.317 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 7' ' ' TYR . . . . . 0.523 ' CZ ' HG22 ' B' ' 38' ' ' VAL . 0.6 OUTLIER -142.96 108.62 5.1 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.504 1.127 . . . . 0.0 111.012 179.999 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 47.5 t -110.8 145.71 16.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.503 1.127 . . . . 0.0 109.282 -179.967 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 9' ' ' ARG . . . . . 0.458 ' HB3' ' CG2' ' B' ' 38' ' ' VAL . 9.6 ttt-85 -160.23 113.42 2.11 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.466 1.104 . . . . 0.0 110.282 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . 0.458 ' O ' ' N ' ' A' ' 12' ' ' GLY . 1.3 mt -143.63 151.65 16.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.53 1.144 . . . . 0.0 109.292 -179.973 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 2.1 mpt_? 57.5 -84.98 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.552 1.157 . . . . 0.0 110.297 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 12' ' ' GLY . . . . . 0.458 ' N ' ' O ' ' A' ' 10' ' ' ILE . . . -161.56 26.08 0.26 Allowed Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.476 1.11 . . . . 0.0 111.029 179.997 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 40.7 t -121.07 126.63 75.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.508 0.77 . . . . 0.0 109.276 -179.945 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . 0.446 HD11 ' CE1' ' A' ' 7' ' ' TYR . 0.4 OUTLIER -100.75 113.6 26.64 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.505 1.128 . . . . 0.0 109.318 179.977 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 15' ' ' VAL . . . . . 0.428 ' N ' HD12 ' A' ' 14' ' ' LEU . 2.8 t -119.99 92.54 2.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.481 1.113 . . . . 0.0 109.287 -179.96 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 24.6 mtp180 -102.55 117.64 35.14 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.512 1.133 . . . . 0.0 110.258 -179.949 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . 0.419 ' HB3' ' CB ' ' A' ' 6' ' ' ALA . 4.2 t80 -97.92 158.16 15.69 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.556 1.16 . . . . 0.0 111.011 179.992 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 1.4 ptp180 -151.3 158.25 43.58 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.49 1.119 . . . . 0.0 110.29 -179.974 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . 0.541 ' HD2' ' CZ3' ' A' ' 21' ' ' TRP . 0.0 OUTLIER 179.72 154.99 0.54 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.494 1.121 . . . . 0.0 110.32 -179.988 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 94.0 m -150.31 158.02 43.7 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.447 1.092 . . . . 0.0 108.304 -179.974 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 21' ' ' TRP . . . . . 0.541 ' CZ3' ' HD2' ' A' ' 19' ' ' ARG . 1.6 m-90 . . . . . 0 C--N 1.324 -0.509 0 O-C-N 124.51 1.131 . . . . 0.0 108.002 179.997 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 31' ' ' ARG . . . . . 0.612 ' N ' ' CE3' ' A' ' 2' ' ' TRP . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 110.286 -0.264 . . . . 0.0 110.286 . . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 32' ' ' TRP . . . . . 0.573 ' CH2' ' HB2' ' A' ' 3' ' ' CYS . 29.5 m95 -135.4 102.91 5.3 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.52 1.137 . . . . 0.0 107.974 -179.975 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 33' ' ' CYS . . . . . 0.437 ' HA ' ' CB ' ' B' ' 50' ' ' CYS . 1.7 m -89.46 152.54 21.41 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.474 1.109 . . . . 0.0 108.337 179.962 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 34' ' ' VAL . . . . . 0.572 HG21 ' CE1' ' B' ' 47' ' ' TYR . 33.2 m -150.4 123.86 1.44 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.488 1.117 . . . . 0.0 109.264 -179.976 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 35' ' ' TYR . . . . . 0.407 ' O ' ' HA ' ' A' ' 6' ' ' ALA . 1.7 t80 -142.53 112.53 6.99 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.52 1.138 . . . . 0.0 111.008 179.96 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 36' ' ' ALA . . . . . 0.412 ' CB ' ' O ' ' A' ' 7' ' ' TYR . . . -134.98 151.83 51.19 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.459 1.1 . . . . 0.0 109.309 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 37' ' ' TYR . . . . . 0.551 ' CE1' HD13 ' B' ' 44' ' ' LEU . 13.8 t80 -143.66 78.4 1.59 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.426 1.079 . . . . 0.0 110.989 -179.986 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 38' ' ' VAL . . . . . 0.523 HG22 ' CZ ' ' A' ' 7' ' ' TYR . 95.3 t -102.36 137.59 29.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.52 1.137 . . . . 0.0 109.301 -179.99 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 39' ' ' ARG . . . . . . . . . . . . . 12.8 ttp180 -126.31 133.33 51.42 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.497 1.123 . . . . 0.0 110.308 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 40' ' ' ILE . . . . . 0.547 ' O ' ' N ' ' B' ' 42' ' ' GLY . 2.6 mp -138.18 161.7 31.51 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.562 1.164 . . . . 0.0 109.308 179.954 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 41' ' ' ARG . . . . . 0.402 ' N ' ' CG2' ' B' ' 40' ' ' ILE . 0.5 OUTLIER 39.72 -91.25 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.478 1.111 . . . . 0.0 110.284 179.993 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' B' B ' 42' ' ' GLY . . . . . 0.547 ' N ' ' O ' ' B' ' 40' ' ' ILE . . . -151.49 36.64 0.86 Allowed Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.532 1.145 . . . . 0.0 111.043 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 43' ' ' VAL . . . . . . . . . . . . . 1.1 t -139.23 129.2 31.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.477 0.751 . . . . 0.0 109.293 -179.985 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 44' ' ' LEU . . . . . 0.551 HD13 ' CE1' ' B' ' 37' ' ' TYR . 2.3 tp -96.31 112.6 24.29 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.534 1.146 . . . . 0.0 109.305 179.955 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 45' ' ' VAL . . . . . . . . . . . . . 2.5 t -99.33 82.82 0.97 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.473 1.108 . . . . 0.0 109.295 179.983 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' B' B ' 46' ' ' ARG . . . . . 0.496 ' NH2' ' NH2' ' B' ' 48' ' ' ARG . 7.6 ttp180 -105.7 152.53 23.04 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.485 1.116 . . . . 0.0 110.288 -179.987 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 47' ' ' TYR . . . . . 0.572 ' CE1' HG21 ' B' ' 34' ' ' VAL . 6.6 t80 -139.65 141.55 37.04 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.512 1.132 . . . . 0.0 110.98 179.966 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 48' ' ' ARG . . . . . 0.496 ' NH2' ' NH2' ' B' ' 46' ' ' ARG . 0.0 OUTLIER -150.62 103.72 3.14 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.539 1.15 . . . . 0.0 110.297 -179.984 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' B' B ' 49' ' ' ARG . . . . . 0.414 ' HD2' ' N ' ' B' ' 50' ' ' CYS . 0.6 OUTLIER 179.77 167.26 1.2 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.492 1.12 . . . . 0.0 110.294 179.999 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' B' B ' 50' ' ' CYS . . . . . 0.437 ' CB ' ' HA ' ' B' ' 33' ' ' CYS . 3.0 m -141.08 131.17 24.71 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.53 1.144 . . . . 0.0 108.31 -179.988 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' B' B ' 51' ' ' TRP . . . . . 0.488 ' C ' ' CE3' ' B' ' 51' ' ' TRP . 1.0 OUTLIER . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.545 1.153 . . . . 0.0 108.026 179.977 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 110.332 -0.248 . . . . 0.0 110.332 . . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 2' ' ' TRP . . . . . 0.598 ' CD2' ' N ' ' B' ' 31' ' ' ARG . 3.8 m95 -108.86 129.29 55.4 Favored 'General case' 0 C--N 1.325 -0.466 0 N-CA-C 108.03 -1.1 . . . . 0.0 108.03 -179.998 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . 0.576 ' HB2' ' CZ2' ' B' ' 32' ' ' TRP . 1.8 m -129.55 171.65 12.37 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.501 1.126 . . . . 0.0 108.28 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . 0.469 ' CG2' ' HB3' ' A' ' 19' ' ' ARG . 1.7 m -150.05 121.83 1.25 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.476 1.11 . . . . 0.0 109.281 179.993 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 2.2 m-85 -115.49 130.53 56.91 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.483 1.115 . . . . 0.0 110.995 -179.99 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . 0.448 ' CB ' ' O ' ' B' ' 35' ' ' TYR . . . -125.87 144.61 50.59 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.519 1.137 . . . . 0.0 109.331 -179.986 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 7' ' ' TYR . . . . . 0.555 ' CE2' HD22 ' A' ' 14' ' ' LEU . 12.2 t80 -139.07 112.53 8.23 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.534 1.146 . . . . 0.0 111.013 -179.951 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 91.6 t -109.01 140.28 28.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.467 1.105 . . . . 0.0 109.287 -179.944 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 9' ' ' ARG . . . . . 0.422 ' O ' ' HA ' ' B' ' 38' ' ' VAL . 0.2 OUTLIER -151.31 110.54 3.93 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.499 1.125 . . . . 0.0 110.274 179.979 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . 0.501 HD13 ' CE1' ' B' ' 37' ' ' TYR . 1.2 mt -141.65 151.26 19.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.482 1.114 . . . . 0.0 109.307 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 3.7 mpt_? 57.55 -84.89 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.463 1.102 . . . . 0.0 110.261 179.94 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 12' ' ' GLY . . . . . 0.456 ' N ' ' O ' ' A' ' 10' ' ' ILE . . . -162.38 26.47 0.24 Allowed Glycine 0 CA--C 1.529 0.945 0 O-C-N 124.472 1.108 . . . . 0.0 111.055 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 40.3 t -123.7 126.33 72.66 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.466 0.745 . . . . 0.0 109.322 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . 0.555 HD22 ' CE2' ' A' ' 7' ' ' TYR . 0.6 OUTLIER -101.1 112.59 25.1 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.504 1.128 . . . . 0.0 109.32 -179.988 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 15' ' ' VAL . . . . . 0.415 ' N ' HD11 ' A' ' 14' ' ' LEU . 1.9 t -113.17 92.96 2.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.507 1.129 . . . . 0.0 109.267 -179.944 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . 0.509 ' HG2' ' CD2' ' A' ' 7' ' ' TYR . 5.5 mtm105 -93.92 110.54 22.2 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.458 1.099 . . . . 0.0 110.249 -179.98 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 3.8 t80 -96.1 159.15 15.11 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.534 1.146 . . . . 0.0 111.011 179.975 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -151.16 165.86 32.61 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.463 1.102 . . . . 0.0 110.293 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . 0.469 ' HB3' ' CG2' ' A' ' 4' ' ' VAL . 0.1 OUTLIER 179.7 155.77 0.57 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.479 1.112 . . . . 0.0 110.306 179.979 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 74.2 m -150.19 165.95 31.35 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.486 1.116 . . . . 0.0 108.318 179.975 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 21' ' ' TRP . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.494 1.122 . . . . 0.0 108.024 179.968 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 31' ' ' ARG . . . . . 0.598 ' N ' ' CD2' ' A' ' 2' ' ' TRP . 7.3 mmt180 . . . . . 0 N--CA 1.452 -0.342 0 N-CA-C 110.343 -0.243 . . . . 0.0 110.343 . . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 32' ' ' TRP . . . . . 0.576 ' CZ2' ' HB2' ' A' ' 3' ' ' CYS . 27.0 m95 -140.75 102.15 4.23 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.54 1.15 . . . . 0.0 108.007 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 33' ' ' CYS . . . . . . . . . . . . . 1.7 m -89.03 155.7 19.31 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.498 1.124 . . . . 0.0 108.298 179.974 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 34' ' ' VAL . . . . . 0.555 ' CG2' ' CE2' ' B' ' 47' ' ' TYR . 13.3 m -150.54 121.33 1.08 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.44 1.087 . . . . 0.0 109.337 179.977 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 35' ' ' TYR . . . . . 0.448 ' O ' ' CB ' ' A' ' 6' ' ' ALA . 13.6 t80 -138.68 113.87 9.46 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.469 1.105 . . . . 0.0 111.048 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 36' ' ' ALA . . . . . 0.427 ' CB ' ' O ' ' A' ' 7' ' ' TYR . . . -130.12 150.75 51.24 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.469 1.105 . . . . 0.0 109.347 179.982 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 37' ' ' TYR . . . . . 0.526 ' CZ ' HD13 ' B' ' 44' ' ' LEU . 25.4 t80 -135.91 82.8 1.97 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.475 1.11 . . . . 0.0 110.96 -179.993 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 38' ' ' VAL . . . . . 0.422 ' HA ' ' O ' ' A' ' 9' ' ' ARG . 94.2 t -102.62 140.26 21.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.453 1.096 . . . . 0.0 109.324 179.954 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 39' ' ' ARG . . . . . . . . . . . . . 1.3 ttp180 -136.22 136.92 40.31 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.561 1.163 . . . . 0.0 110.268 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 40' ' ' ILE . . . . . 0.534 ' O ' ' N ' ' B' ' 42' ' ' GLY . 0.6 OUTLIER -146.43 155.59 12.02 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.469 1.106 . . . . 0.0 109.294 -179.992 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' B' B ' 41' ' ' ARG . . . . . . . . . . . . . 15.3 mmm-85 51.22 -85.98 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.496 1.123 . . . . 0.0 110.33 -179.969 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 42' ' ' GLY . . . . . 0.534 ' N ' ' O ' ' B' ' 40' ' ' ILE . . . -159.48 29.6 0.4 Allowed Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.441 1.088 . . . . 0.0 110.976 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 43' ' ' VAL . . . . . . . . . . . . . 1.0 OUTLIER -132.43 125.76 54.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.503 0.766 . . . . 0.0 109.284 179.993 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 44' ' ' LEU . . . . . 0.526 HD13 ' CZ ' ' B' ' 37' ' ' TYR . 2.2 tp -100.27 117.7 35.02 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.534 1.146 . . . . 0.0 109.311 -179.986 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 45' ' ' VAL . . . . . . . . . . . . . 2.7 t -101.63 105.83 18.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.496 1.123 . . . . 0.0 109.298 -179.971 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' B' B ' 46' ' ' ARG . . . . . 0.439 ' CZ ' ' CB ' ' B' ' 46' ' ' ARG . 1.7 mtm105 -108.16 115.49 30.21 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.532 1.145 . . . . 0.0 110.306 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 47' ' ' TYR . . . . . 0.555 ' CE2' ' CG2' ' B' ' 34' ' ' VAL . 6.7 t80 -100.12 136.19 40.4 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.492 1.12 . . . . 0.0 110.994 -179.994 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 48' ' ' ARG . . . . . 0.42 ' CD ' ' O ' ' B' ' 48' ' ' ARG . 0.0 OUTLIER -149.96 119.44 6.92 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.456 1.098 . . . . 0.0 110.285 -179.99 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' B' B ' 49' ' ' ARG . . . . . 0.563 ' CD ' ' N ' ' B' ' 50' ' ' CYS . 0.0 OUTLIER -164.68 150.56 10.3 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.461 1.101 . . . . 0.0 110.324 179.997 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' B' B ' 50' ' ' CYS . . . . . 0.563 ' N ' ' CD ' ' B' ' 49' ' ' ARG . 58.7 m -144.48 136.55 26.16 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.486 1.116 . . . . 0.0 108.292 -179.987 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' B' B ' 51' ' ' TRP . . . . . 0.436 ' CE3' ' O ' ' B' ' 51' ' ' TRP . 2.2 t90 . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.514 1.134 . . . . 0.0 108.003 179.965 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . 0.459 ' C ' ' CE3' ' A' ' 2' ' ' TRP . 8.4 mpt_? . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 110.29 -0.263 . . . . 0.0 110.29 . . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 2' ' ' TRP . . . . . 0.488 ' CE3' ' N ' ' A' ' 2' ' ' TRP . 0.8 OUTLIER -89.95 133.08 34.99 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.494 1.121 . . . . 0.0 107.981 179.988 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . 0.57 ' HB2' ' CZ2' ' B' ' 32' ' ' TRP . 1.7 m -106.44 168.44 9.16 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.562 1.163 . . . . 0.0 108.27 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . 0.508 ' CG2' ' O ' ' A' ' 4' ' ' VAL . 0.9 OUTLIER -147.37 115.09 1.07 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.491 1.12 . . . . 0.0 109.327 179.956 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 3.1 m-30 -99.27 118.09 35.18 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.509 1.131 . . . . 0.0 111.0 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -116.46 146.79 42.29 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.497 1.123 . . . . 0.0 109.294 -179.999 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 7' ' ' TYR . . . . . 0.569 ' CD2' ' HG2' ' A' ' 16' ' ' ARG . 25.0 t80 -148.03 105.73 3.69 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.497 1.123 . . . . 0.0 111.008 179.975 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 92.4 t -104.6 143.86 15.47 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.554 1.159 . . . . 0.0 109.29 179.995 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -155.74 107.69 2.6 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.524 1.14 . . . . 0.0 110.264 -179.947 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . 0.461 ' O ' ' N ' ' A' ' 12' ' ' GLY . 0.9 OUTLIER -137.08 149.36 26.15 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.514 1.134 . . . . 0.0 109.263 -179.998 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 2.8 mpt_? 58.65 -83.62 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.507 1.13 . . . . 0.0 110.294 179.951 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 12' ' ' GLY . . . . . 0.461 ' N ' ' O ' ' A' ' 10' ' ' ILE . . . -162.26 26.62 0.24 Allowed Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.527 1.142 . . . . 0.0 110.981 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 38.3 t -121.32 123.34 69.56 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.503 0.767 . . . . 0.0 109.309 179.955 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . 0.521 HD11 ' CZ ' ' A' ' 7' ' ' TYR . 0.4 OUTLIER -101.37 113.73 27.08 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.484 1.115 . . . . 0.0 109.322 -179.991 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 15' ' ' VAL . . . . . 0.422 ' N ' HD12 ' A' ' 14' ' ' LEU . 3.2 t -114.86 91.3 1.73 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.505 1.128 . . . . 0.0 109.346 179.959 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . 0.569 ' HG2' ' CD2' ' A' ' 7' ' ' TYR . 55.9 mtm-85 -94.53 117.3 29.91 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.509 1.131 . . . . 0.0 110.273 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 4.4 t80 -111.04 157.51 19.88 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.464 1.103 . . . . 0.0 111.034 179.919 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -152.91 87.15 1.27 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.448 1.093 . . . . 0.0 110.292 179.974 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -93.54 152.25 19.16 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.479 1.112 . . . . 0.0 110.279 -179.997 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 74.2 m -151.08 140.5 21.46 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.478 1.111 . . . . 0.0 108.283 179.968 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 21' ' ' TRP . . . . . 0.408 ' CZ3' ' CD1' ' A' ' 2' ' ' TRP . 10.1 p-90 . . . . . 0 C--N 1.326 -0.448 0 O-C-N 124.479 1.112 . . . . 0.0 108.004 179.982 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 31' ' ' ARG . . . . . . . . . . . . . 1.7 tpp180 . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 110.26 -0.274 . . . . 0.0 110.26 . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' B' B ' 32' ' ' TRP . . . . . 0.57 ' CZ2' ' HB2' ' A' ' 3' ' ' CYS . 19.8 m95 -146.62 99.96 3.28 Favored 'General case' 0 C--N 1.325 -0.464 0 N-CA-C 107.963 -1.125 . . . . 0.0 107.963 -179.972 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 33' ' ' CYS . . . . . . . . . . . . . 1.7 m -89.42 161.82 16.09 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.488 1.118 . . . . 0.0 108.306 179.957 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 34' ' ' VAL . . . . . 0.566 HG22 ' CE2' ' B' ' 47' ' ' TYR . 21.9 m -150.35 119.25 0.92 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.545 1.153 . . . . 0.0 109.282 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 35' ' ' TYR . . . . . . . . . . . . . 2.4 t80 -132.03 109.29 9.92 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.493 1.121 . . . . 0.0 110.971 -179.975 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 36' ' ' ALA . . . . . . . . . . . . . . . -126.42 145.73 50.35 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.546 1.153 . . . . 0.0 109.319 -179.978 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 37' ' ' TYR . . . . . 0.569 ' CE1' HD11 ' B' ' 44' ' ' LEU . 20.7 t80 -131.96 80.59 1.92 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.497 1.123 . . . . 0.0 110.985 -179.99 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 38' ' ' VAL . . . . . . . . . . . . . 94.5 t -98.18 140.89 17.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.514 1.134 . . . . 0.0 109.289 179.977 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 39' ' ' ARG . . . . . . . . . . . . . 1.1 ttp180 -141.12 136.01 31.48 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.522 1.139 . . . . 0.0 110.299 179.954 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 40' ' ' ILE . . . . . 0.525 ' O ' ' N ' ' B' ' 42' ' ' GLY . 0.5 OUTLIER -149.8 156.72 6.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.499 1.125 . . . . 0.0 109.301 179.956 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' B' B ' 41' ' ' ARG . . . . . . . . . . . . . 18.3 mmm180 54.72 -83.32 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.497 1.123 . . . . 0.0 110.294 179.995 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 42' ' ' GLY . . . . . 0.525 ' N ' ' O ' ' B' ' 40' ' ' ILE . . . -164.08 27.69 0.21 Allowed Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.502 1.126 . . . . 0.0 111.006 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 43' ' ' VAL . . . . . . . . . . . . . 1.0 OUTLIER -131.53 127.22 59.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.519 0.776 . . . . 0.0 109.331 179.956 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 44' ' ' LEU . . . . . 0.569 HD11 ' CE1' ' B' ' 37' ' ' TYR . 2.4 tp -100.22 116.85 33.17 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.518 1.136 . . . . 0.0 109.252 -179.915 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 45' ' ' VAL . . . . . . . . . . . . . 2.4 t -101.6 104.21 16.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.502 1.126 . . . . 0.0 109.308 179.973 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' B' B ' 46' ' ' ARG . . . . . 0.42 ' CG ' HD12 ' B' ' 44' ' ' LEU . 25.5 mtm180 -103.87 118.04 35.75 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.481 1.113 . . . . 0.0 110.294 -179.985 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 47' ' ' TYR . . . . . 0.566 ' CE2' HG22 ' B' ' 34' ' ' VAL . 5.0 t80 -97.15 136.97 36.9 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.463 1.102 . . . . 0.0 111.059 179.996 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 48' ' ' ARG . . . . . 0.476 ' C ' ' CD ' ' B' ' 48' ' ' ARG . 1.0 OUTLIER -150.34 113.32 4.81 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.49 1.119 . . . . 0.0 110.287 -179.955 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' B' B ' 49' ' ' ARG . . . . . 0.573 ' CD ' ' N ' ' B' ' 50' ' ' CYS . 0.0 OUTLIER -154.56 150.43 27.74 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.487 1.117 . . . . 0.0 110.309 179.981 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' B' B ' 50' ' ' CYS . . . . . 0.573 ' N ' ' CD ' ' B' ' 49' ' ' ARG . 56.5 m -148.95 137.27 20.97 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.461 1.101 . . . . 0.0 108.295 -179.954 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' B' B ' 51' ' ' TRP . . . . . . . . . . . . . 4.6 t90 . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.473 1.108 . . . . 0.0 108.039 179.933 . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . 0.483 ' O ' ' CE3' ' A' ' 2' ' ' TRP . 1.3 mmt-85 . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 110.283 -0.266 . . . . 0.0 110.283 . . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 2' ' ' TRP . . . . . 0.657 ' CE3' ' N ' ' B' ' 31' ' ' ARG . 5.6 m95 -116.44 121.49 42.02 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.508 1.13 . . . . 0.0 107.969 -179.979 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . 0.563 ' HB2' ' CH2' ' B' ' 32' ' ' TRP . 11.4 m -134.88 175.52 9.49 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.53 1.144 . . . . 0.0 108.315 179.973 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . 0.453 ' CG2' ' HB3' ' A' ' 19' ' ' ARG . 0.9 OUTLIER -149.18 129.4 4.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.481 1.113 . . . . 0.0 109.294 179.956 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 1.8 m-85 -123.48 130.61 52.95 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.452 1.095 . . . . 0.0 110.989 -179.978 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . 0.404 ' HA ' ' O ' ' B' ' 35' ' ' TYR . . . -126.89 144.93 50.85 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.489 1.118 . . . . 0.0 109.311 180.0 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 7' ' ' TYR . . . . . 0.586 ' CE2' HG22 ' B' ' 38' ' ' VAL . 27.8 t80 -137.24 97.54 3.51 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.51 1.131 . . . . 0.0 110.968 -179.939 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 98.3 t -100.61 140.67 18.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.455 1.097 . . . . 0.0 109.32 179.96 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 9' ' ' ARG . . . . . 0.433 ' O ' ' HA ' ' B' ' 38' ' ' VAL . 5.1 ttt-85 -153.97 114.15 3.91 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.489 1.118 . . . . 0.0 110.299 -179.994 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . 0.447 ' O ' ' N ' ' A' ' 12' ' ' GLY . 1.3 mt -144.05 152.73 15.73 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.464 1.103 . . . . 0.0 109.261 -179.957 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 1.9 mpt_? 58.2 -84.51 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.517 1.136 . . . . 0.0 110.3 179.977 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 12' ' ' GLY . . . . . 0.447 ' N ' ' O ' ' A' ' 10' ' ' ILE . . . -163.57 27.17 0.22 Allowed Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.493 1.121 . . . . 0.0 111.027 179.987 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 41.5 t -125.64 128.49 72.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.489 0.758 . . . . 0.0 109.301 179.979 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . 0.569 HD11 ' CE1' ' A' ' 7' ' ' TYR . 0.7 OUTLIER -100.66 113.51 26.43 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.469 1.105 . . . . 0.0 109.292 -179.978 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 15' ' ' VAL . . . . . 0.437 ' N ' HD12 ' A' ' 14' ' ' LEU . 1.6 t -112.01 92.91 2.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.442 1.089 . . . . 0.0 109.336 179.98 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 37.4 mtp85 -96.07 109.99 22.31 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.513 1.133 . . . . 0.0 110.358 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 4.2 t80 -97.08 159.44 14.91 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.489 1.118 . . . . 0.0 110.957 -179.956 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 12.5 ptt180 -151.97 173.26 15.07 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.485 1.116 . . . . 0.0 110.251 -179.998 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . 0.453 ' HB3' ' CG2' ' A' ' 4' ' ' VAL . 0.0 OUTLIER 179.56 152.51 0.42 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.524 1.14 . . . . 0.0 110.302 179.954 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 69.7 m -150.61 159.97 44.14 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.517 1.136 . . . . 0.0 108.301 -179.967 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 21' ' ' TRP . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 C--N 1.326 -0.45 0 N-CA-C 108.01 -1.108 . . . . 0.0 108.01 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 31' ' ' ARG . . . . . 0.657 ' N ' ' CE3' ' A' ' 2' ' ' TRP . 1.0 OUTLIER . . . . . 0 N--CA 1.453 -0.28 0 N-CA-C 110.324 -0.25 . . . . 0.0 110.324 . . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 32' ' ' TRP . . . . . 0.563 ' CH2' ' HB2' ' A' ' 3' ' ' CYS . 27.7 m95 -131.06 105.28 7.61 Favored 'General case' 0 C--N 1.325 -0.485 0 N-CA-C 107.954 -1.128 . . . . 0.0 107.954 -179.931 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 33' ' ' CYS . . . . . . . . . . . . . 1.7 m -89.93 153.83 20.32 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.51 1.131 . . . . 0.0 108.259 179.991 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 34' ' ' VAL . . . . . 0.43 HG22 ' CZ ' ' B' ' 47' ' ' TYR . 11.2 m -150.59 122.69 1.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.491 1.119 . . . . 0.0 109.325 179.979 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 35' ' ' TYR . . . . . 0.404 ' O ' ' HA ' ' A' ' 6' ' ' ALA . 4.7 t80 -144.25 116.19 8.32 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.485 1.116 . . . . 0.0 110.972 -179.977 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 36' ' ' ALA . . . . . . . . . . . . . . . -132.42 144.17 50.32 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.552 1.157 . . . . 0.0 109.297 179.958 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 37' ' ' TYR . . . . . 0.53 ' CE2' HD21 ' B' ' 44' ' ' LEU . 23.5 t80 -133.7 82.0 1.96 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.438 1.086 . . . . 0.0 110.989 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 38' ' ' VAL . . . . . 0.586 HG22 ' CE2' ' A' ' 7' ' ' TYR . 93.8 t -101.43 142.2 16.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.52 1.137 . . . . 0.0 109.285 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 39' ' ' ARG . . . . . . . . . . . . . 1.5 ttp180 -137.55 137.71 38.87 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.464 1.102 . . . . 0.0 110.314 -179.998 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 40' ' ' ILE . . . . . 0.539 ' O ' ' N ' ' B' ' 42' ' ' GLY . 0.6 OUTLIER -150.28 155.12 7.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.538 1.149 . . . . 0.0 109.311 -179.99 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' B' B ' 41' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER 53.43 -83.78 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.503 1.127 . . . . 0.0 110.31 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 42' ' ' GLY . . . . . 0.539 ' N ' ' O ' ' B' ' 40' ' ' ILE . . . -162.19 27.41 0.26 Allowed Glycine 0 CA--C 1.529 0.952 0 O-C-N 124.498 1.123 . . . . 0.0 111.035 179.986 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 43' ' ' VAL . . . . . . . . . . . . . 1.0 OUTLIER -131.66 128.9 61.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.443 0.731 . . . . 0.0 109.302 -179.97 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 44' ' ' LEU . . . . . 0.53 HD21 ' CE2' ' B' ' 37' ' ' TYR . 2.6 tp -100.03 113.19 25.61 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.472 1.107 . . . . 0.0 109.306 179.992 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 45' ' ' VAL . . . . . . . . . . . . . 2.2 t -89.91 96.94 6.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.527 1.142 . . . . 0.0 109.299 -179.98 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' B' B ' 46' ' ' ARG . . . . . 0.406 ' HG3' ' CD1' ' B' ' 44' ' ' LEU . 30.3 mtm180 -98.11 141.79 30.61 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.542 1.151 . . . . 0.0 110.277 -179.972 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 47' ' ' TYR . . . . . 0.43 ' CZ ' HG22 ' B' ' 34' ' ' VAL . 4.6 t80 -139.78 135.84 33.47 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.536 1.147 . . . . 0.0 110.989 -179.995 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 48' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -150.3 134.81 17.33 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.476 1.11 . . . . 0.0 110.261 -180.0 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 49' ' ' ARG . . . . . 0.563 ' CD ' ' N ' ' B' ' 50' ' ' CYS . 0.0 OUTLIER -175.35 149.53 1.04 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.476 1.11 . . . . 0.0 110.296 -179.997 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' B' B ' 50' ' ' CYS . . . . . 0.563 ' N ' ' CD ' ' B' ' 49' ' ' ARG . 64.1 m -150.36 138.55 20.3 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.485 1.115 . . . . 0.0 108.282 -179.966 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' B' B ' 51' ' ' TRP . . . . . 0.596 ' CE3' ' O ' ' B' ' 51' ' ' TRP . 5.6 t90 . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.554 1.159 . . . . 0.0 108.022 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . 0.547 ' O ' ' CE3' ' A' ' 2' ' ' TRP . 4.0 tpm_? . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 110.281 -0.266 . . . . 0.0 110.281 . . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 2' ' ' TRP . . . . . 0.763 ' CD1' ' CZ3' ' A' ' 21' ' ' TRP . 5.8 m95 -121.06 128.53 52.71 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.571 1.169 . . . . 0.0 107.948 -179.964 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . 0.575 ' HB2' ' CH2' ' B' ' 32' ' ' TRP . 1.7 m -148.78 158.36 44.1 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.489 1.118 . . . . 0.0 108.28 179.96 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . 0.466 ' CG1' ' HB2' ' B' ' 33' ' ' CYS . 2.2 m -145.1 122.79 4.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.529 1.143 . . . . 0.0 109.291 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 8.8 m-85 -113.88 142.18 46.42 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.513 1.133 . . . . 0.0 111.027 179.931 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . 0.449 ' CB ' ' HB3' ' A' ' 17' ' ' TYR . . . -136.94 141.05 42.64 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.456 1.098 . . . . 0.0 109.331 -179.966 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 7' ' ' TYR . . . . . 0.403 ' C ' ' CD1' ' A' ' 7' ' ' TYR . 1.2 t80 -140.79 93.77 2.64 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.493 1.121 . . . . 0.0 110.974 -179.966 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . 0.458 ' CG1' ' HB3' ' B' ' 37' ' ' TYR . 2.4 t -99.7 125.2 53.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.475 1.109 . . . . 0.0 109.289 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 9' ' ' ARG . . . . . 0.438 ' C ' ' CG1' ' A' ' 10' ' ' ILE . 40.3 ttt-85 -141.28 128.27 20.68 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.481 1.113 . . . . 0.0 110.313 -179.977 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . 0.462 ' O ' ' N ' ' A' ' 12' ' ' GLY . 1.4 mt -150.53 153.04 10.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.488 1.118 . . . . 0.0 109.338 -179.991 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 9.1 mmt180 53.55 -88.63 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.463 1.102 . . . . 0.0 110.312 -179.946 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 12' ' ' GLY . . . . . 0.462 ' N ' ' O ' ' A' ' 10' ' ' ILE . . . -154.89 21.82 0.6 Allowed Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.445 1.091 . . . . 0.0 111.026 -179.975 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 38.8 t -112.13 123.89 68.32 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.498 0.763 . . . . 0.0 109.267 -179.972 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . 0.467 ' CD1' ' HG3' ' A' ' 16' ' ' ARG . 0.3 OUTLIER -101.11 117.86 35.84 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.507 1.129 . . . . 0.0 109.314 179.979 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 15' ' ' VAL . . . . . 0.434 ' N ' HD11 ' A' ' 14' ' ' LEU . 2.8 t -129.37 98.94 4.31 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.457 1.098 . . . . 0.0 109.318 179.978 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . 0.467 ' HG3' ' CD1' ' A' ' 14' ' ' LEU . 26.7 mtp180 -104.94 121.61 44.08 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.54 1.15 . . . . 0.0 110.353 179.985 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . 0.449 ' HB3' ' CB ' ' A' ' 6' ' ' ALA . 4.2 t80 -102.62 156.4 17.65 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.486 1.116 . . . . 0.0 111.007 -179.948 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -151.46 162.0 41.71 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.503 1.127 . . . . 0.0 110.306 179.981 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 179.88 152.92 0.47 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.503 1.127 . . . . 0.0 110.326 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 99.1 m -150.29 157.61 43.26 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.527 1.142 . . . . 0.0 108.301 -179.953 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 21' ' ' TRP . . . . . 0.763 ' CZ3' ' CD1' ' A' ' 2' ' ' TRP . 2.6 t90 . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.512 1.133 . . . . 0.0 108.004 -179.951 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 31' ' ' ARG . . . . . 0.6 ' N ' ' CD2' ' A' ' 2' ' ' TRP . 0.7 OUTLIER . . . . . 0 N--CA 1.453 -0.308 0 N-CA-C 110.268 -0.271 . . . . 0.0 110.268 . . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 32' ' ' TRP . . . . . 0.575 ' CH2' ' HB2' ' A' ' 3' ' ' CYS . 31.9 m95 -130.26 152.97 49.1 Favored 'General case' 0 C--N 1.325 -0.478 0 N-CA-C 107.962 -1.125 . . . . 0.0 107.962 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 33' ' ' CYS . . . . . 0.466 ' HB2' ' CG1' ' A' ' 4' ' ' VAL . 1.6 m -148.84 152.68 36.9 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.525 1.14 . . . . 0.0 108.341 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 34' ' ' VAL . . . . . 0.573 HG23 ' CE2' ' B' ' 47' ' ' TYR . 3.2 m -150.67 120.6 0.97 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.507 1.129 . . . . 0.0 109.289 -179.966 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 35' ' ' TYR . . . . . 0.407 ' O ' ' HA ' ' A' ' 6' ' ' ALA . 3.8 t80 -141.1 106.25 4.99 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.53 1.144 . . . . 0.0 111.036 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 36' ' ' ALA . . . . . . . . . . . . . . . -127.61 156.11 42.81 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.533 1.146 . . . . 0.0 109.319 -179.971 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 37' ' ' TYR . . . . . 0.58 ' CZ ' ' CD2' ' B' ' 44' ' ' LEU . 7.1 t80 -150.03 72.31 1.11 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.47 1.106 . . . . 0.0 110.973 -179.97 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 38' ' ' VAL . . . . . . . . . . . . . 61.6 t -91.89 147.1 5.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.491 1.119 . . . . 0.0 109.285 179.987 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 39' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -141.14 136.79 32.22 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.503 1.127 . . . . 0.0 110.291 -179.966 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 40' ' ' ILE . . . . . 0.538 ' O ' ' N ' ' B' ' 42' ' ' GLY . 0.7 OUTLIER -150.56 154.45 8.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.503 1.127 . . . . 0.0 109.335 179.953 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' B' B ' 41' ' ' ARG . . . . . . . . . . . . . 13.0 mmm180 53.82 -83.32 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.494 1.121 . . . . 0.0 110.303 -179.984 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 42' ' ' GLY . . . . . 0.538 ' N ' ' O ' ' B' ' 40' ' ' ILE . . . -163.06 27.52 0.23 Allowed Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.525 1.141 . . . . 0.0 111.008 -179.985 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 43' ' ' VAL . . . . . . . . . . . . . 1.0 OUTLIER -131.81 128.58 60.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.49 0.759 . . . . 0.0 109.314 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 44' ' ' LEU . . . . . 0.58 ' CD2' ' CZ ' ' B' ' 37' ' ' TYR . 1.7 tp -100.18 117.3 34.13 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.121 . . . . 0.0 109.315 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 45' ' ' VAL . . . . . . . . . . . . . 2.3 t -102.36 95.83 4.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.449 1.093 . . . . 0.0 109.337 179.99 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 46' ' ' ARG . . . . . . . . . . . . . 1.1 ptm180 -109.87 150.95 27.68 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.507 1.129 . . . . 0.0 110.296 -179.998 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' B' B ' 47' ' ' TYR . . . . . 0.573 ' CE2' HG23 ' B' ' 34' ' ' VAL . 4.4 t80 -139.73 142.86 36.81 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.523 1.139 . . . . 0.0 111.027 179.978 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 48' ' ' ARG . . . . . 0.476 ' CD ' ' C ' ' B' ' 47' ' ' TYR . 0.0 OUTLIER -150.09 112.19 4.62 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.512 1.132 . . . . 0.0 110.323 -179.978 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' B' B ' 49' ' ' ARG . . . . . 0.572 ' CD ' ' N ' ' B' ' 50' ' ' CYS . 0.0 OUTLIER -161.28 150.15 16.19 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.483 1.114 . . . . 0.0 110.296 -179.961 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' B' B ' 50' ' ' CYS . . . . . 0.572 ' N ' ' CD ' ' B' ' 49' ' ' ARG . 73.3 m -147.1 141.89 26.81 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.457 1.098 . . . . 0.0 108.33 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' B' B ' 51' ' ' TRP . . . . . 0.487 ' O ' ' CG ' ' B' ' 31' ' ' ARG . 4.7 t90 . . . . . 0 C--N 1.325 -0.457 0 O-C-N 124.515 1.134 . . . . 0.0 107.972 -179.967 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . 0.591 ' O ' ' CE3' ' A' ' 2' ' ' TRP . 1.3 mmm180 . . . . . 0 N--CA 1.453 -0.319 0 N-CA-C 110.284 -0.265 . . . . 0.0 110.284 . . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 2' ' ' TRP . . . . . 0.604 ' CD2' ' N ' ' B' ' 31' ' ' ARG . 15.2 m95 -128.59 126.68 40.78 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.524 1.14 . . . . 0.0 107.969 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . 0.566 ' HB2' ' CH2' ' B' ' 32' ' ' TRP . 1.8 m -131.64 171.88 12.93 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.465 1.103 . . . . 0.0 108.349 179.977 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . 0.475 ' CG2' ' HB3' ' A' ' 19' ' ' ARG . 2.0 m -150.33 119.53 0.95 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.479 1.112 . . . . 0.0 109.309 -179.974 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 2.6 m-85 -113.59 134.73 54.54 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.552 1.157 . . . . 0.0 110.991 179.981 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -128.69 146.95 50.74 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.505 1.128 . . . . 0.0 109.292 179.982 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 7' ' ' TYR . . . . . 0.564 ' CE2' HD23 ' A' ' 14' ' ' LEU . 12.5 t80 -147.58 114.45 6.11 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.528 1.143 . . . . 0.0 111.045 179.97 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . 0.444 ' CG1' ' HB3' ' B' ' 37' ' ' TYR . 21.4 t -113.85 134.74 55.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.466 1.104 . . . . 0.0 109.303 -179.988 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 9' ' ' ARG . . . . . 0.417 ' O ' ' HA ' ' B' ' 38' ' ' VAL . 0.2 OUTLIER -148.54 112.32 5.1 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.527 1.142 . . . . 0.0 110.266 -179.965 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . 0.47 ' CG2' ' HB3' ' B' ' 39' ' ' ARG . 1.4 mt -145.14 154.23 14.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.562 1.164 . . . . 0.0 109.287 179.984 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 4.2 mpt_? 57.43 -84.97 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.533 1.145 . . . . 0.0 110.287 179.979 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 12' ' ' GLY . . . . . 0.458 ' N ' ' O ' ' A' ' 10' ' ' ILE . . . -158.59 24.59 0.36 Allowed Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.489 1.118 . . . . 0.0 111.015 179.969 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 25.2 t -119.82 154.86 22.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.493 0.761 . . . . 0.0 109.279 179.995 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . 0.564 HD23 ' CE2' ' A' ' 7' ' ' TYR . 1.3 tp -139.15 111.31 7.41 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.543 1.152 . . . . 0.0 109.287 179.998 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 15' ' ' VAL . . . . . 0.424 ' N ' HD12 ' A' ' 14' ' ' LEU . 1.7 t -112.13 93.88 2.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.49 1.119 . . . . 0.0 109.319 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . 0.561 ' HG2' ' CD2' ' A' ' 7' ' ' TYR . 10.0 mtm180 -89.74 101.89 14.58 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.481 1.113 . . . . 0.0 110.317 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 4.0 t80 -90.19 156.98 17.95 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.496 1.122 . . . . 0.0 111.006 179.993 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 24.6 mtt180 -150.79 162.92 39.82 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.537 1.148 . . . . 0.0 110.304 179.996 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . 0.475 ' HB3' ' CG2' ' A' ' 4' ' ' VAL . 0.0 OUTLIER 179.56 156.03 0.56 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.549 1.156 . . . . 0.0 110.276 179.995 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 73.4 m -150.12 161.22 42.81 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.523 1.139 . . . . 0.0 108.282 -179.968 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 21' ' ' TRP . . . . . 0.452 ' C ' ' CE3' ' A' ' 21' ' ' TRP . 1.3 t90 . . . . . 0 C--N 1.324 -0.514 0 O-C-N 124.514 1.134 . . . . 0.0 108.008 -180.0 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 31' ' ' ARG . . . . . 0.604 ' N ' ' CD2' ' A' ' 2' ' ' TRP . 1.5 mtm180 . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 110.301 -0.259 . . . . 0.0 110.301 . . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 32' ' ' TRP . . . . . 0.566 ' CH2' ' HB2' ' A' ' 3' ' ' CYS . 26.5 m95 -132.72 101.34 5.24 Favored 'General case' 0 C--N 1.325 -0.467 0 N-CA-C 107.957 -1.127 . . . . 0.0 107.957 -179.97 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 33' ' ' CYS . . . . . . . . . . . . . 1.7 m -89.46 154.09 20.31 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.455 1.097 . . . . 0.0 108.276 -179.966 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 34' ' ' VAL . . . . . 0.653 ' CG2' ' CE2' ' B' ' 47' ' ' TYR . 24.0 m -150.26 121.74 1.19 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.497 1.123 . . . . 0.0 109.264 179.981 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 35' ' ' TYR . . . . . . . . . . . . . 2.8 t80 -139.0 109.18 6.41 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.469 1.105 . . . . 0.0 110.996 179.974 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 36' ' ' ALA . . . . . 0.409 ' CB ' ' O ' ' A' ' 7' ' ' TYR . . . -129.32 144.99 51.45 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.528 1.142 . . . . 0.0 109.237 -179.971 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 37' ' ' TYR . . . . . 0.592 ' CE2' ' CD ' ' B' ' 46' ' ' ARG . 13.6 t80 -129.74 82.38 2.07 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.491 1.12 . . . . 0.0 111.002 179.968 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 38' ' ' VAL . . . . . 0.417 ' HA ' ' O ' ' A' ' 9' ' ' ARG . 75.3 t -96.78 141.02 16.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.463 1.102 . . . . 0.0 109.312 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 39' ' ' ARG . . . . . 0.47 ' HB3' ' CG2' ' A' ' 10' ' ' ILE . 1.6 ttm-85 -150.42 125.39 9.88 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.474 1.109 . . . . 0.0 110.338 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 40' ' ' ILE . . . . . 0.501 ' O ' ' N ' ' B' ' 42' ' ' GLY . 0.3 OUTLIER -147.91 161.57 7.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.529 1.143 . . . . 0.0 109.315 -179.977 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' B' B ' 41' ' ' ARG . . . . . 0.455 ' N ' ' CG2' ' B' ' 40' ' ' ILE . 17.8 mmm180 52.45 -87.06 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.517 1.135 . . . . 0.0 110.289 -180.0 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 42' ' ' GLY . . . . . 0.501 ' N ' ' O ' ' B' ' 40' ' ' ILE . . . -158.95 24.6 0.34 Allowed Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.529 1.143 . . . . 0.0 111.022 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 43' ' ' VAL . . . . . . . . . . . . . 0.8 OUTLIER -126.13 118.34 51.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.516 0.774 . . . . 0.0 109.281 -179.965 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 44' ' ' LEU . . . . . 0.517 ' CD1' ' CG ' ' B' ' 46' ' ' ARG . 3.2 tp -100.91 111.61 23.86 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.46 1.1 . . . . 0.0 109.326 179.97 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 45' ' ' VAL . . . . . . . . . . . . . 1.4 t -101.33 103.52 15.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.532 1.145 . . . . 0.0 109.275 179.997 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 46' ' ' ARG . . . . . 0.592 ' CD ' ' CE2' ' B' ' 37' ' ' TYR . 63.4 mtm180 -110.38 113.07 25.44 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.444 1.09 . . . . 0.0 110.316 179.979 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 47' ' ' TYR . . . . . 0.653 ' CE2' ' CG2' ' B' ' 34' ' ' VAL . 2.9 t80 -100.37 133.59 44.57 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.527 1.142 . . . . 0.0 110.972 -179.959 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 48' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -150.76 109.37 3.82 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.458 1.099 . . . . 0.0 110.305 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 49' ' ' ARG . . . . . 0.431 ' NE ' ' HA ' ' B' ' 49' ' ' ARG . 3.4 tpp180 179.87 169.29 1.2 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 0.0 110.262 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' B' B ' 50' ' ' CYS . . . . . . . . . . . . . 3.3 m -145.01 133.78 22.28 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.487 1.117 . . . . 0.0 108.298 -179.997 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' B' B ' 51' ' ' TRP . . . . . . . . . . . . . 6.4 t90 . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.543 1.152 . . . . 0.0 107.979 -179.985 . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . 0.458 ' C ' ' CE3' ' A' ' 2' ' ' TRP . 3.8 tpp180 . . . . . 0 N--CA 1.453 -0.285 0 N-CA-C 110.269 -0.271 . . . . 0.0 110.269 . . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 2' ' ' TRP . . . . . 0.483 ' CE3' ' N ' ' A' ' 2' ' ' TRP . 0.8 OUTLIER -90.09 127.28 36.04 Favored 'General case' 0 C--N 1.325 -0.457 0 N-CA-C 107.964 -1.124 . . . . 0.0 107.964 -179.985 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . 0.572 ' HB2' ' CH2' ' B' ' 32' ' ' TRP . 1.8 m -118.93 169.26 10.04 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.519 1.137 . . . . 0.0 108.34 179.969 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . 0.47 ' CG2' ' HB3' ' A' ' 19' ' ' ARG . 1.7 m -150.1 123.35 1.45 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.465 1.103 . . . . 0.0 109.334 179.962 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 3.1 m-85 -117.01 131.31 56.98 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.491 1.12 . . . . 0.0 111.016 179.997 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . 0.408 ' HA ' ' O ' ' B' ' 35' ' ' TYR . . . -126.25 146.82 49.84 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.501 1.126 . . . . 0.0 109.332 179.995 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 7' ' ' TYR . . . . . 0.563 ' CD2' ' HG2' ' A' ' 16' ' ' ARG . 19.2 t80 -145.19 110.71 5.33 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.568 1.168 . . . . 0.0 111.029 179.985 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 54.0 t -108.72 145.02 16.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.474 1.108 . . . . 0.0 109.333 179.992 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 9' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER -157.46 111.14 2.57 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.508 1.13 . . . . 0.0 110.347 179.986 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . 0.468 ' O ' ' N ' ' A' ' 12' ' ' GLY . 1.0 OUTLIER -141.63 148.86 20.5 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.52 1.138 . . . . 0.0 109.311 -179.978 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . 0.401 ' HD3' ' N ' ' A' ' 11' ' ' ARG . 7.1 mmt180 60.67 -80.38 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.505 1.128 . . . . 0.0 110.304 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 12' ' ' GLY . . . . . 0.468 ' N ' ' O ' ' A' ' 10' ' ' ILE . . . -166.77 28.4 0.18 Allowed Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.494 1.121 . . . . 0.0 111.05 179.996 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 39.1 t -124.71 124.77 68.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.507 0.769 . . . . 0.0 109.267 -179.975 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . 0.561 HD11 ' CE2' ' A' ' 7' ' ' TYR . 0.6 OUTLIER -101.15 112.59 25.1 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.507 1.129 . . . . 0.0 109.305 179.986 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 15' ' ' VAL . . . . . 0.427 ' N ' HD12 ' A' ' 14' ' ' LEU . 2.4 t -112.86 91.43 1.75 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.449 1.093 . . . . 0.0 109.295 -179.991 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . 0.563 ' HG2' ' CD2' ' A' ' 7' ' ' TYR . 30.1 mtm-85 -92.56 113.14 25.34 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.538 1.149 . . . . 0.0 110.294 -179.973 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 4.1 t80 -101.63 157.9 16.49 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.469 1.105 . . . . 0.0 110.99 -179.994 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -150.83 164.42 36.29 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.51 1.131 . . . . 0.0 110.311 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . 0.47 ' HB3' ' CG2' ' A' ' 4' ' ' VAL . 0.0 OUTLIER 179.66 154.76 0.52 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 0.0 110.327 179.995 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 79.4 m -150.23 154.65 38.31 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.512 1.133 . . . . 0.0 108.29 -179.993 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 21' ' ' TRP . . . . . . . . . . . . . 2.1 t90 . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.505 1.128 . . . . 0.0 108.039 179.989 . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' B' B ' 31' ' ' ARG . . . . . 0.412 ' N ' ' CE3' ' A' ' 2' ' ' TRP . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 110.321 -0.251 . . . . 0.0 110.321 . . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 32' ' ' TRP . . . . . 0.572 ' CH2' ' HB2' ' A' ' 3' ' ' CYS . 32.3 m95 -137.29 100.83 4.36 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.51 1.132 . . . . 0.0 107.982 -179.975 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 33' ' ' CYS . . . . . . . . . . . . . 1.7 m -89.4 153.78 20.57 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.489 1.118 . . . . 0.0 108.295 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 34' ' ' VAL . . . . . 0.681 ' CG2' ' CE2' ' B' ' 47' ' ' TYR . 28.0 m -150.46 122.06 1.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.562 1.163 . . . . 0.0 109.293 179.958 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 35' ' ' TYR . . . . . 0.408 ' O ' ' HA ' ' A' ' 6' ' ' ALA . 4.1 t80 -140.37 115.97 10.14 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.487 1.117 . . . . 0.0 110.983 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 36' ' ' ALA . . . . . 0.496 ' CB ' ' O ' ' A' ' 7' ' ' TYR . . . -133.57 144.97 49.66 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.505 1.128 . . . . 0.0 109.285 179.984 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 37' ' ' TYR . . . . . 0.578 ' CE2' ' HD3' ' B' ' 46' ' ' ARG . 15.1 t80 -128.99 80.98 2.0 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.5 1.125 . . . . 0.0 110.962 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 38' ' ' VAL . . . . . . . . . . . . . 85.1 t -93.49 141.36 14.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.468 1.105 . . . . 0.0 109.304 179.99 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 39' ' ' ARG . . . . . 0.448 ' HB3' ' CG2' ' A' ' 10' ' ' ILE . 1.6 ttm-85 -150.86 124.43 9.03 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.466 1.104 . . . . 0.0 110.311 179.969 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 40' ' ' ILE . . . . . 0.508 ' O ' ' N ' ' B' ' 42' ' ' GLY . 0.3 OUTLIER -148.23 161.12 6.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.51 1.131 . . . . 0.0 109.32 179.982 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' B' B ' 41' ' ' ARG . . . . . 0.455 ' N ' ' CG2' ' B' ' 40' ' ' ILE . 9.5 mmm180 52.29 -86.61 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.509 1.131 . . . . 0.0 110.26 179.997 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 42' ' ' GLY . . . . . 0.508 ' N ' ' O ' ' B' ' 40' ' ' ILE . . . -159.51 24.54 0.31 Allowed Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.522 1.139 . . . . 0.0 110.981 -179.947 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 43' ' ' VAL . . . . . . . . . . . . . 0.8 OUTLIER -125.84 118.92 53.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.511 0.771 . . . . 0.0 109.332 179.975 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 44' ' ' LEU . . . . . 0.511 HD12 ' CZ ' ' B' ' 37' ' ' TYR . 3.1 tp -101.08 111.73 24.02 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.513 1.133 . . . . 0.0 109.303 -179.977 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 45' ' ' VAL . . . . . . . . . . . . . 1.9 t -101.28 103.0 14.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.529 1.143 . . . . 0.0 109.303 -179.98 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 46' ' ' ARG . . . . . 0.578 ' HD3' ' CE2' ' B' ' 37' ' ' TYR . 63.4 mtm180 -108.92 114.57 28.44 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.479 1.112 . . . . 0.0 110.354 179.968 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 47' ' ' TYR . . . . . 0.681 ' CE2' ' CG2' ' B' ' 34' ' ' VAL . 3.0 t80 -100.34 134.32 43.45 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.459 1.099 . . . . 0.0 111.03 -179.991 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 48' ' ' ARG . . . . . . . . . . . . . 1.1 ptt-85 -150.39 111.27 4.31 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.537 1.148 . . . . 0.0 110.278 -179.994 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 49' ' ' ARG . . . . . 0.419 ' NE ' ' HA ' ' B' ' 49' ' ' ARG . 3.5 tpp180 179.95 168.7 1.25 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.47 1.106 . . . . 0.0 110.308 179.99 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' B' B ' 50' ' ' CYS . . . . . . . . . . . . . 5.1 m -145.74 175.44 10.39 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.537 1.148 . . . . 0.0 108.267 -179.975 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' B' B ' 51' ' ' TRP . . . . . . . . . . . . . 5.3 m-90 . . . . . 0 C--N 1.325 -0.475 0 N-CA-C 107.989 -1.115 . . . . 0.0 107.989 179.973 . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . 0.476 ' C ' ' CE3' ' A' ' 2' ' ' TRP . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.325 0 N-CA-C 110.332 -0.248 . . . . 0.0 110.332 . . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 2' ' ' TRP . . . . . 0.476 ' CE3' ' C ' ' A' ' 1' ' ' ARG . 0.8 OUTLIER -92.07 123.31 35.32 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.507 1.129 . . . . 0.0 108.007 -179.978 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . 0.557 ' HB2' ' CH2' ' B' ' 32' ' ' TRP . 1.7 m -120.42 168.75 10.99 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.473 1.108 . . . . 0.0 108.304 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . 0.471 ' CG2' ' HB3' ' A' ' 19' ' ' ARG . 2.1 m -150.02 120.85 1.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.482 1.113 . . . . 0.0 109.265 -179.978 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 8.5 m-85 -115.47 132.19 56.7 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.52 1.137 . . . . 0.0 110.953 -179.986 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . 0.42 ' HA ' ' O ' ' B' ' 35' ' ' TYR . . . -126.58 142.9 51.39 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.543 1.152 . . . . 0.0 109.32 179.951 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 7' ' ' TYR . . . . . 0.513 ' CE2' ' HD2' ' A' ' 16' ' ' ARG . 9.1 t80 -136.1 108.49 7.35 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.501 1.126 . . . . 0.0 111.01 -179.97 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 57.7 t -109.65 145.38 16.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.492 1.12 . . . . 0.0 109.299 -179.993 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 9' ' ' ARG . . . . . 0.546 ' NH2' ' CD1' ' B' ' 40' ' ' ILE . 0.1 OUTLIER -160.02 111.1 1.93 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.46 1.1 . . . . 0.0 110.288 179.988 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . 0.575 ' O ' ' HB2' ' A' ' 11' ' ' ARG . 1.3 mt -150.68 153.76 9.72 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.509 1.131 . . . . 0.0 109.29 179.95 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . 0.575 ' HB2' ' O ' ' A' ' 10' ' ' ILE . 2.1 mpt_? 72.79 -42.9 0.55 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.486 1.116 . . . . 0.0 110.276 179.971 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 12' ' ' GLY . . . . . 0.47 ' H ' ' C ' ' A' ' 10' ' ' ILE . . . 150.81 -15.51 0.92 Allowed Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.514 1.134 . . . . 0.0 111.034 -179.973 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 44.9 t -88.85 137.09 21.89 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.521 0.777 . . . . 0.0 109.311 -179.979 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . 0.455 ' CD2' ' OH ' ' A' ' 7' ' ' TYR . 0.4 OUTLIER -100.49 114.37 27.92 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.429 1.081 . . . . 0.0 109.323 -179.998 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 15' ' ' VAL . . . . . 0.429 ' N ' HD12 ' A' ' 14' ' ' LEU . 2.5 t -115.75 93.68 2.68 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.483 1.115 . . . . 0.0 109.325 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . 0.513 ' HD2' ' CE2' ' A' ' 7' ' ' TYR . 76.9 mtp180 -97.26 115.67 28.05 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.508 1.13 . . . . 0.0 110.295 -179.957 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 4.1 t80 -96.55 157.79 15.73 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.458 1.099 . . . . 0.0 111.01 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 73.4 mtt180 -149.45 162.65 39.7 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.511 1.132 . . . . 0.0 110.307 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . 0.471 ' HB3' ' CG2' ' A' ' 4' ' ' VAL . 0.0 OUTLIER 179.55 155.48 0.54 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.514 1.134 . . . . 0.0 110.295 -179.956 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 94.1 m -150.23 161.68 41.94 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.558 1.161 . . . . 0.0 108.307 179.958 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 21' ' ' TRP . . . . . . . . . . . . . 1.5 t90 . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.51 1.131 . . . . 0.0 108.011 179.987 . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' B' B ' 31' ' ' ARG . . . . . 0.495 ' CD ' ' O ' ' B' ' 51' ' ' TRP . 10.1 tpp180 . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 110.32 -0.252 . . . . 0.0 110.32 . . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 32' ' ' TRP . . . . . 0.557 ' CH2' ' HB2' ' A' ' 3' ' ' CYS . 36.1 m95 -133.04 95.84 3.64 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.509 1.131 . . . . 0.0 108.018 179.996 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 33' ' ' CYS . . . . . . . . . . . . . 1.6 m -88.8 153.65 20.9 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.495 1.122 . . . . 0.0 108.273 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 34' ' ' VAL . . . . . 0.6 ' CG2' ' CE2' ' B' ' 47' ' ' TYR . 3.7 m -150.52 120.76 1.02 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.52 1.137 . . . . 0.0 109.292 179.963 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 35' ' ' TYR . . . . . 0.42 ' O ' ' HA ' ' A' ' 6' ' ' ALA . 6.5 t80 -138.79 114.41 9.82 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.465 1.103 . . . . 0.0 111.027 179.993 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 36' ' ' ALA . . . . . . . . . . . . . . . -130.0 150.03 51.46 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.471 1.107 . . . . 0.0 109.343 179.961 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 37' ' ' TYR . . . . . 0.579 ' CE1' HD12 ' B' ' 44' ' ' LEU . 10.3 t80 -138.89 79.98 1.76 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.491 1.12 . . . . 0.0 111.023 -179.962 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 38' ' ' VAL . . . . . . . . . . . . . 84.8 t -101.62 140.71 19.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.136 . . . . 0.0 109.29 -179.969 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 39' ' ' ARG . . . . . . . . . . . . . 1.7 ttp85 -140.04 135.8 33.02 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.528 1.143 . . . . 0.0 110.271 179.961 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 40' ' ' ILE . . . . . 0.546 ' CD1' ' NH2' ' A' ' 9' ' ' ARG . 0.3 OUTLIER -150.27 159.33 4.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.443 1.089 . . . . 0.0 109.327 -179.999 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' B' B ' 41' ' ' ARG . . . . . 0.428 ' N ' ' CG2' ' B' ' 40' ' ' ILE . 16.8 mmm180 53.85 -84.09 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.519 1.137 . . . . 0.0 110.282 179.994 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 42' ' ' GLY . . . . . 0.527 ' N ' ' O ' ' B' ' 40' ' ' ILE . . . -163.4 27.28 0.22 Allowed Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.548 1.155 . . . . 0.0 110.987 -179.986 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 43' ' ' VAL . . . . . . . . . . . . . 0.9 OUTLIER -132.49 124.13 51.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.492 0.76 . . . . 0.0 109.294 179.997 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 44' ' ' LEU . . . . . 0.579 HD12 ' CE1' ' B' ' 37' ' ' TYR . 2.1 tp -100.47 115.58 30.42 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.552 1.157 . . . . 0.0 109.318 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 45' ' ' VAL . . . . . . . . . . . . . 2.8 t -98.96 105.95 18.14 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.508 1.13 . . . . 0.0 109.287 179.985 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 46' ' ' ARG . . . . . 0.573 ' CZ ' ' CD2' ' B' ' 44' ' ' LEU . 0.6 OUTLIER -109.82 114.14 27.46 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.537 1.148 . . . . 0.0 110.269 -180.0 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' B' B ' 47' ' ' TYR . . . . . 0.6 ' CE2' ' CG2' ' B' ' 34' ' ' VAL . 4.3 t80 -100.4 135.81 41.25 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.542 1.151 . . . . 0.0 111.002 179.979 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 48' ' ' ARG . . . . . . . . . . . . . 5.1 tmm_? -150.24 122.03 8.12 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.509 1.131 . . . . 0.0 110.299 179.989 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' B' B ' 49' ' ' ARG . . . . . 0.56 ' CD ' ' N ' ' B' ' 50' ' ' CYS . 0.0 OUTLIER -174.43 149.73 1.36 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.547 1.155 . . . . 0.0 110.313 179.986 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' B' B ' 50' ' ' CYS . . . . . 0.56 ' N ' ' CD ' ' B' ' 49' ' ' ARG . 57.2 m -139.89 137.36 34.79 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.536 1.147 . . . . 0.0 108.273 -179.975 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' B' B ' 51' ' ' TRP . . . . . 0.495 ' O ' ' CD ' ' B' ' 31' ' ' ARG . 1.5 t90 . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.483 1.114 . . . . 0.0 108.006 179.959 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . 0.427 ' HG2' ' N ' ' A' ' 2' ' ' TRP . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 110.304 -0.258 . . . . 0.0 110.304 . . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 2' ' ' TRP . . . . . 0.49 ' HB3' ' CA ' ' B' ' 31' ' ' ARG . 2.7 m95 -135.02 142.29 46.37 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.479 1.112 . . . . 0.0 108.013 179.989 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . 0.402 ' HA ' ' HA ' ' A' ' 20' ' ' CYS . 82.4 m -148.55 -175.45 4.93 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.537 1.148 . . . . 0.0 108.291 179.979 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . 0.473 ' CG2' ' HB3' ' A' ' 19' ' ' ARG . 0.8 OUTLIER -142.82 129.29 17.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.505 1.128 . . . . 0.0 109.262 -179.995 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 11.3 m-85 -121.1 124.8 45.66 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.475 1.11 . . . . 0.0 111.031 179.97 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -125.03 146.18 49.55 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.491 1.12 . . . . 0.0 109.311 -179.945 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 7' ' ' TYR . . . . . 0.498 ' CZ ' HD23 ' A' ' 14' ' ' LEU . 9.6 t80 -142.66 110.73 5.98 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.48 1.113 . . . . 0.0 111.032 179.973 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . 0.451 ' CG1' ' HB3' ' B' ' 37' ' ' TYR . 4.6 t -111.9 130.22 65.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.47 1.106 . . . . 0.0 109.311 -179.961 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 9' ' ' ARG . . . . . 0.434 ' C ' ' CG1' ' A' ' 10' ' ' ILE . 0.2 OUTLIER -146.19 116.68 7.54 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.469 1.105 . . . . 0.0 110.304 -179.991 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . 0.46 ' O ' ' N ' ' A' ' 12' ' ' GLY . 1.5 mt -150.19 153.83 9.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.503 1.127 . . . . 0.0 109.342 179.959 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER 58.89 -83.48 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.46 1.1 . . . . 0.0 110.258 -180.0 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 12' ' ' GLY . . . . . 0.46 ' N ' ' O ' ' A' ' 10' ' ' ILE . . . -161.21 26.19 0.27 Allowed Glycine 0 CA--C 1.529 0.95 0 O-C-N 124.496 1.123 . . . . 0.0 110.995 -179.979 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 57.1 t -122.49 154.97 27.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.421 0.718 . . . . 0.0 109.318 179.967 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . 0.498 HD23 ' CZ ' ' A' ' 7' ' ' TYR . 1.0 OUTLIER -139.38 111.21 7.26 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.457 1.098 . . . . 0.0 109.316 179.973 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 15' ' ' VAL . . . . . 0.419 ' N ' HD11 ' A' ' 14' ' ' LEU . 1.7 t -113.44 94.0 2.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.492 1.12 . . . . 0.0 109.294 -179.983 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . 0.496 ' HD2' ' CE2' ' A' ' 7' ' ' TYR . 51.3 mtp180 -90.29 102.71 15.44 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.484 1.115 . . . . 0.0 110.295 -179.977 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 4.1 t80 -89.91 160.8 16.25 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.513 1.133 . . . . 0.0 111.01 179.979 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 3.7 ptm180 -151.76 177.32 10.52 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.498 1.124 . . . . 0.0 110.291 -179.955 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . 0.473 ' HB3' ' CG2' ' A' ' 4' ' ' VAL . 0.0 OUTLIER 179.88 157.05 0.65 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.468 1.105 . . . . 0.0 110.316 179.983 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 20' ' ' CYS . . . . . 0.402 ' HA ' ' HA ' ' A' ' 3' ' ' CYS . 35.7 m -148.05 154.93 40.9 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.462 1.101 . . . . 0.0 108.266 179.999 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 21' ' ' TRP . . . . . 0.476 ' O ' ' CD2' ' A' ' 21' ' ' TRP . 11.1 t90 . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.507 1.13 . . . . 0.0 107.968 179.975 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 31' ' ' ARG . . . . . 0.497 ' NE ' ' N ' ' B' ' 31' ' ' ARG . 3.7 mmp_? . . . . . 0 N--CA 1.453 -0.283 0 N-CA-C 110.329 -0.249 . . . . 0.0 110.329 . . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 32' ' ' TRP . . . . . . . . . . . . . 26.7 m95 -114.95 83.42 1.9 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.544 1.153 . . . . 0.0 107.977 -179.934 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 33' ' ' CYS . . . . . . . . . . . . . 1.6 m -89.31 152.05 21.76 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.455 1.097 . . . . 0.0 108.299 -179.998 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 34' ' ' VAL . . . . . 0.51 HG23 ' CZ ' ' B' ' 47' ' ' TYR . 2.5 m -150.41 117.73 0.8 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.549 1.156 . . . . 0.0 109.282 -179.968 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 35' ' ' TYR . . . . . . . . . . . . . 14.2 t80 -139.43 112.35 7.98 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.499 1.124 . . . . 0.0 111.047 179.968 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 36' ' ' ALA . . . . . . . . . . . . . . . -130.62 143.96 51.1 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.449 1.093 . . . . 0.0 109.302 -179.962 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 37' ' ' TYR . . . . . 0.551 ' CE1' HD13 ' B' ' 44' ' ' LEU . 15.4 t80 -131.11 83.76 2.13 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.512 1.132 . . . . 0.0 111.004 180.0 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 38' ' ' VAL . . . . . 0.468 ' CG1' HD11 ' B' ' 40' ' ' ILE . 85.5 t -97.9 141.13 16.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.507 1.13 . . . . 0.0 109.298 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 39' ' ' ARG . . . . . . . . . . . . . 1.5 ttm-85 -150.33 122.86 8.51 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.496 1.123 . . . . 0.0 110.307 179.995 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 40' ' ' ILE . . . . . 0.498 ' O ' ' N ' ' B' ' 42' ' ' GLY . 3.1 mp -137.83 159.6 33.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.564 1.165 . . . . 0.0 109.275 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 41' ' ' ARG . . . . . . . . . . . . . 30.6 mmm-85 53.48 -86.23 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.503 1.127 . . . . 0.0 110.318 179.978 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 42' ' ' GLY . . . . . 0.498 ' N ' ' O ' ' B' ' 40' ' ' ILE . . . -159.7 25.13 0.31 Allowed Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.496 1.122 . . . . 0.0 110.966 -179.982 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 43' ' ' VAL . . . . . . . . . . . . . 0.9 OUTLIER -126.17 123.47 63.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.494 0.761 . . . . 0.0 109.277 -179.982 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 44' ' ' LEU . . . . . 0.551 HD13 ' CE1' ' B' ' 37' ' ' TYR . 3.2 tp -100.64 116.97 33.79 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.478 1.111 . . . . 0.0 109.333 179.958 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 45' ' ' VAL . . . . . . . . . . . . . 2.2 t -105.87 99.88 9.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.47 1.106 . . . . 0.0 109.285 -179.969 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' B' B ' 46' ' ' ARG . . . . . 0.446 ' HD3' ' CE2' ' B' ' 37' ' ' TYR . 11.9 mtm180 -100.42 147.7 25.56 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.516 1.135 . . . . 0.0 110.255 -179.963 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 47' ' ' TYR . . . . . 0.51 ' CZ ' HG23 ' B' ' 34' ' ' VAL . 3.9 t80 -139.66 135.94 33.77 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.481 1.113 . . . . 0.0 111.028 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 48' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -150.97 129.35 12.06 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.514 1.134 . . . . 0.0 110.322 179.996 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 49' ' ' ARG . . . . . 0.493 ' NH1' ' NE1' ' B' ' 51' ' ' TRP . 0.0 OUTLIER -174.18 154.59 2.26 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.452 1.095 . . . . 0.0 110.301 -179.987 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' B' B ' 50' ' ' CYS . . . . . 0.482 ' N ' ' HD3' ' B' ' 49' ' ' ARG . 76.2 m -149.87 140.81 22.86 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 0.0 108.318 179.959 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' B' B ' 51' ' ' TRP . . . . . 0.493 ' NE1' ' NH1' ' B' ' 49' ' ' ARG . 1.1 m-90 . . . . . 0 C--N 1.325 -0.472 0 N-CA-C 107.992 -1.114 . . . . 0.0 107.992 -179.978 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.332 0 N-CA-C 110.312 -0.255 . . . . 0.0 110.312 . . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 2' ' ' TRP . . . . . 0.652 ' CE3' ' N ' ' B' ' 31' ' ' ARG . 3.6 m95 -111.81 124.59 52.68 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.51 1.131 . . . . 0.0 107.997 -179.993 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . 0.587 ' HB2' ' CZ2' ' B' ' 32' ' ' TRP . 1.7 m -124.46 168.8 12.57 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.555 1.159 . . . . 0.0 108.299 -179.996 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . 0.451 ' CG2' ' HB3' ' A' ' 19' ' ' ARG . 2.1 m -150.19 117.16 0.79 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.467 1.105 . . . . 0.0 109.313 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 1.9 m-85 -111.92 132.54 54.68 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.481 1.113 . . . . 0.0 111.003 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . 0.402 ' HA ' ' O ' ' B' ' 35' ' ' TYR . . . -127.2 143.83 51.17 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.538 1.149 . . . . 0.0 109.265 -179.974 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 7' ' ' TYR . . . . . 0.475 ' CZ ' HD13 ' A' ' 14' ' ' LEU . 13.6 t80 -142.23 113.6 7.73 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.519 1.137 . . . . 0.0 110.958 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . 0.42 ' O ' ' CD1' ' A' ' 14' ' ' LEU . 53.4 t -113.23 145.66 18.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.474 1.109 . . . . 0.0 109.347 179.971 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 9' ' ' ARG . . . . . 0.404 ' O ' ' HA ' ' B' ' 38' ' ' VAL . 0.1 OUTLIER -161.76 108.91 1.39 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.502 1.126 . . . . 0.0 110.305 -179.978 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . 0.457 ' O ' ' N ' ' A' ' 12' ' ' GLY . 0.8 OUTLIER -140.09 149.11 22.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.452 1.095 . . . . 0.0 109.327 -179.996 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . 0.403 ' HD3' ' N ' ' A' ' 11' ' ' ARG . 6.7 mmt180 61.65 -79.55 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.549 1.156 . . . . 0.0 110.287 -179.957 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 12' ' ' GLY . . . . . 0.457 ' N ' ' O ' ' A' ' 10' ' ' ILE . . . -167.34 28.63 0.17 Allowed Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.521 1.138 . . . . 0.0 110.992 -179.99 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 39.1 t -125.06 123.9 66.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.503 0.766 . . . . 0.0 109.324 179.986 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . 0.475 HD13 ' CZ ' ' A' ' 7' ' ' TYR . 0.6 OUTLIER -101.19 112.33 24.79 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.533 1.146 . . . . 0.0 109.284 -179.98 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 15' ' ' VAL . . . . . 0.431 ' N ' HD11 ' A' ' 14' ' ' LEU . 2.3 t -114.58 92.2 2.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.471 1.107 . . . . 0.0 109.293 -179.975 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . 0.438 ' HG2' ' CD2' ' A' ' 7' ' ' TYR . 33.8 mtm180 -95.17 113.87 25.6 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.511 1.132 . . . . 0.0 110.286 -179.973 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . . . . . . . . . 4.0 t80 -101.27 157.86 16.47 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.435 1.084 . . . . 0.0 110.993 180.0 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 1.7 ptt180 -151.17 161.46 42.68 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.495 1.122 . . . . 0.0 110.298 -179.995 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . 0.451 ' HB3' ' CG2' ' A' ' 4' ' ' VAL . 0.0 OUTLIER 179.72 155.72 0.57 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.479 1.112 . . . . 0.0 110.273 -179.977 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 75.0 m -150.51 147.27 27.28 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.46 1.1 . . . . 0.0 108.261 179.986 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 21' ' ' TRP . . . . . 0.563 ' CZ3' ' HB2' ' A' ' 2' ' ' TRP . 3.5 p-90 . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.49 1.119 . . . . 0.0 108.0 179.967 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 31' ' ' ARG . . . . . 0.652 ' N ' ' CE3' ' A' ' 2' ' ' TRP . 2.1 mtm-85 . . . . . 0 N--CA 1.452 -0.326 0 N-CA-C 110.309 -0.256 . . . . 0.0 110.309 . . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 32' ' ' TRP . . . . . 0.587 ' CZ2' ' HB2' ' A' ' 3' ' ' CYS . 25.2 m95 -129.13 101.02 5.84 Favored 'General case' 0 C--N 1.325 -0.483 0 N-CA-C 107.977 -1.12 . . . . 0.0 107.977 -179.982 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' B' B ' 33' ' ' CYS . . . . . . . . . . . . . 1.7 m -88.66 154.91 19.93 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.54 1.15 . . . . 0.0 108.337 179.952 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 34' ' ' VAL . . . . . 0.513 ' CG2' ' CE1' ' B' ' 47' ' ' TYR . 28.1 m -150.29 122.59 1.29 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.44 1.088 . . . . 0.0 109.272 -179.963 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' B' B ' 35' ' ' TYR . . . . . 0.51 ' CE2' ' HG2' ' B' ' 48' ' ' ARG . 5.7 t80 -139.22 109.9 6.67 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.503 1.127 . . . . 0.0 110.97 -179.979 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' B' B ' 36' ' ' ALA . . . . . 0.411 ' CB ' ' O ' ' A' ' 7' ' ' TYR . . . -127.96 147.58 50.49 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.548 1.155 . . . . 0.0 109.284 179.982 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' B' B ' 37' ' ' TYR . . . . . 0.625 ' CE2' ' CD ' ' B' ' 46' ' ' ARG . 8.4 t80 -134.73 76.3 1.63 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.482 1.114 . . . . 0.0 111.002 -179.977 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' B' B ' 38' ' ' VAL . . . . . 0.404 ' HA ' ' O ' ' A' ' 9' ' ' ARG . 77.9 t -98.49 140.51 18.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.499 1.125 . . . . 0.0 109.301 -179.973 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' B' B ' 39' ' ' ARG . . . . . . . . . . . . . 1.9 ttp85 -143.86 135.01 25.64 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.521 1.138 . . . . 0.0 110.319 179.978 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 40' ' ' ILE . . . . . 0.53 ' O ' ' N ' ' B' ' 42' ' ' GLY . 0.3 OUTLIER -149.87 159.6 5.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.501 1.125 . . . . 0.0 109.266 -179.966 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' B' B ' 41' ' ' ARG . . . . . 0.437 ' N ' ' CG2' ' B' ' 40' ' ' ILE . 4.9 mmm-85 52.54 -85.27 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.503 1.127 . . . . 0.0 110.267 179.99 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' B' B ' 42' ' ' GLY . . . . . 0.53 ' N ' ' O ' ' B' ' 40' ' ' ILE . . . -161.03 26.22 0.27 Allowed Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.499 1.124 . . . . 0.0 110.929 -179.942 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' B' B ' 43' ' ' VAL . . . . . . . . . . . . . 0.9 OUTLIER -129.94 121.91 53.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.516 0.774 . . . . 0.0 109.304 179.982 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' B' B ' 44' ' ' LEU . . . . . 0.506 ' CD1' ' CG ' ' B' ' 46' ' ' ARG . 2.8 tp -100.61 116.0 31.5 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.491 1.12 . . . . 0.0 109.329 179.995 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' B' B ' 45' ' ' VAL . . . . . . . . . . . . . 2.4 t -101.92 108.16 23.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.527 1.142 . . . . 0.0 109.259 -179.927 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 46' ' ' ARG . . . . . 0.625 ' CD ' ' CE2' ' B' ' 37' ' ' TYR . 45.6 mtm180 -118.27 113.14 21.02 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.459 1.099 . . . . 0.0 110.317 -179.987 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' B' B ' 47' ' ' TYR . . . . . 0.513 ' CE1' ' CG2' ' B' ' 34' ' ' VAL . 2.8 t80 -100.36 138.44 37.43 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.484 1.115 . . . . 0.0 111.003 -179.961 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' B' B ' 48' ' ' ARG . . . . . 0.51 ' HG2' ' CE2' ' B' ' 35' ' ' TYR . 0.3 OUTLIER -151.0 114.73 4.94 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.463 1.102 . . . . 0.0 110.298 -179.995 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' B' B ' 49' ' ' ARG . . . . . . . . . . . . . 4.4 tpp180 -162.94 161.1 25.53 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.492 1.12 . . . . 0.0 110.261 179.971 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 50' ' ' CYS . . . . . . . . . . . . . 44.4 m -151.39 137.44 18.25 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.454 1.096 . . . . 0.0 108.27 -179.971 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' B' B ' 51' ' ' TRP . . . . . 0.605 ' O ' ' CD1' ' B' ' 51' ' ' TRP . 0.4 OUTLIER . . . . . 0 C--N 1.324 -0.514 0 O-C-N 124.514 1.134 . . . . 0.0 108.032 179.97 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.274 0 N-CA-C 110.284 -0.265 . . . . 0.0 110.284 . . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 2' ' ' TRP . . . . . 0.454 ' NE1' ' C ' ' A' ' 21' ' ' TRP . 9.5 p-90 -128.63 135.31 49.13 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.471 1.107 . . . . 0.0 108.014 179.998 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . 0.573 ' HB2' ' CZ2' ' B' ' 32' ' ' TRP . 1.8 m -122.01 167.81 12.66 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.493 1.121 . . . . 0.0 108.316 179.973 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . 0.433 ' CG1' ' C ' ' A' ' 3' ' ' CYS . 0.9 OUTLIER -150.11 124.6 1.66 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.489 1.118 . . . . 0.0 109.278 179.999 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 1.9 m-85 -117.45 142.88 46.61 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.497 1.123 . . . . 0.0 111.012 179.951 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . 0.455 ' CB ' ' HB3' ' A' ' 17' ' ' TYR . . . -139.63 141.56 37.08 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.495 1.122 . . . . 0.0 109.321 179.995 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 7' ' ' TYR . . . . . 0.515 ' CZ ' HD21 ' A' ' 14' ' ' LEU . 7.0 t80 -142.79 112.28 6.76 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.429 1.081 . . . . 0.0 111.04 179.973 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . 0.407 ' CG1' ' HB3' ' B' ' 37' ' ' TYR . 14.1 t -116.36 132.57 65.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.53 1.144 . . . . 0.0 109.297 -179.986 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 9' ' ' ARG . . . . . 0.544 ' NH2' ' CD1' ' B' ' 40' ' ' ILE . 0.2 OUTLIER -147.82 117.76 7.2 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.486 1.116 . . . . 0.0 110.309 179.988 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . 0.479 HD12 ' CE1' ' B' ' 37' ' ' TYR . 1.4 mt -150.23 153.19 10.79 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.494 1.121 . . . . 0.0 109.266 179.988 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . 0.403 ' HD3' ' N ' ' A' ' 11' ' ' ARG . 6.9 mmt180 61.16 -80.23 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.49 1.118 . . . . 0.0 110.298 179.986 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 12' ' ' GLY . . . . . 0.463 ' N ' ' O ' ' A' ' 10' ' ' ILE . . . -165.26 27.69 0.19 Allowed Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.506 1.129 . . . . 0.0 110.983 -179.98 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 21.5 t -124.59 154.65 32.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.494 0.761 . . . . 0.0 109.313 179.963 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . 0.515 HD21 ' CZ ' ' A' ' 7' ' ' TYR . 1.0 OUTLIER -139.36 111.52 7.47 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.539 1.149 . . . . 0.0 109.295 -179.969 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 15' ' ' VAL . . . . . 0.422 ' N ' HD11 ' A' ' 14' ' ' LEU . 1.7 t -113.2 94.11 2.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.464 1.103 . . . . 0.0 109.301 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 15.7 mtm180 -89.82 103.94 16.55 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.471 1.107 . . . . 0.0 110.289 179.998 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . 0.455 ' HB3' ' CB ' ' A' ' 6' ' ' ALA . 3.8 t80 -89.95 153.72 20.39 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.494 1.122 . . . . 0.0 110.98 179.991 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 10.3 ptm180 -151.83 164.5 36.93 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.473 1.108 . . . . 0.0 110.289 -179.999 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 179.62 149.29 0.3 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.458 1.099 . . . . 0.0 110.34 179.974 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 72.4 m -150.65 139.13 20.49 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.511 1.132 . . . . 0.0 108.306 -179.979 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 21' ' ' TRP . . . . . 0.615 ' C ' ' CE3' ' A' ' 21' ' ' TRP . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.549 1.156 . . . . 0.0 108.02 179.986 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' B' B ' 31' ' ' ARG . . . . . 0.5 ' CB ' ' C ' ' B' ' 51' ' ' TRP . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.325 0 N-CA-C 110.321 -0.251 . . . . 0.0 110.321 . . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' B' B ' 32' ' ' TRP . . . . . 0.573 ' CZ2' ' HB2' ' A' ' 3' ' ' CYS . 20.1 m95 -138.28 105.59 5.51 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.55 1.157 . . . . 0.0 108.006 179.976 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' B' B ' 33' ' ' CYS . . . . . . . . . . . . . 1.7 m -89.82 155.71 18.98 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.511 1.132 . . . . 0.0 108.326 179.983 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 34' ' ' VAL . . . . . 0.558 HG22 ' CE2' ' B' ' 47' ' ' TYR . 13.0 m -150.49 123.24 1.32 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.494 1.121 . . . . 0.0 109.327 179.971 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' B' B ' 35' ' ' TYR . . . . . 0.411 ' O ' ' HA ' ' A' ' 6' ' ' ALA . 2.2 t80 -143.59 108.61 4.96 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.484 1.115 . . . . 0.0 110.97 -179.965 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' B' B ' 36' ' ' ALA . . . . . 0.425 ' CB ' ' O ' ' A' ' 7' ' ' TYR . . . -131.18 155.83 46.36 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.551 1.157 . . . . 0.0 109.284 -179.997 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' B' B ' 37' ' ' TYR . . . . . 0.575 ' CE1' HD13 ' B' ' 44' ' ' LEU . 16.3 t80 -144.71 79.93 1.61 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.465 1.103 . . . . 0.0 110.975 -179.991 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' B' B ' 38' ' ' VAL . . . . . 0.401 ' HA ' ' O ' ' A' ' 9' ' ' ARG . 91.5 t -99.08 139.35 21.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.477 1.111 . . . . 0.0 109.309 179.976 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' B' B ' 39' ' ' ARG . . . . . . . . . . . . . 1.4 ttp180 -141.56 135.53 30.2 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.536 1.147 . . . . 0.0 110.286 -179.965 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 40' ' ' ILE . . . . . 0.544 ' CD1' ' NH2' ' A' ' 9' ' ' ARG . 0.3 OUTLIER -150.2 159.06 5.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.496 1.122 . . . . 0.0 109.3 179.977 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' B' B ' 41' ' ' ARG . . . . . 0.425 ' N ' ' CG2' ' B' ' 40' ' ' ILE . 6.0 mmm180 54.81 -83.53 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.477 1.111 . . . . 0.0 110.285 179.998 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' B' B ' 42' ' ' GLY . . . . . 0.517 ' N ' ' O ' ' B' ' 40' ' ' ILE . . . -164.24 27.57 0.21 Allowed Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.451 1.094 . . . . 0.0 110.98 -179.995 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' B' B ' 43' ' ' VAL . . . . . . . . . . . . . 0.9 OUTLIER -132.9 125.72 52.69 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.493 0.761 . . . . 0.0 109.308 179.986 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' B' B ' 44' ' ' LEU . . . . . 0.575 HD13 ' CE1' ' B' ' 37' ' ' TYR . 2.9 tp -100.41 116.38 32.23 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.473 1.108 . . . . 0.0 109.28 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' B' B ' 45' ' ' VAL . . . . . . . . . . . . . 2.5 t -99.39 101.25 11.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.523 1.139 . . . . 0.0 109.328 179.965 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 46' ' ' ARG . . . . . 0.47 ' HG2' ' CD1' ' B' ' 44' ' ' LEU . 2.1 mtt180 -102.95 148.48 25.62 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.519 1.137 . . . . 0.0 110.24 -179.956 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' B' B ' 47' ' ' TYR . . . . . 0.558 ' CE2' HG22 ' B' ' 34' ' ' VAL . 3.4 t80 -139.83 134.05 31.19 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.475 1.109 . . . . 0.0 111.016 179.983 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' B' B ' 48' ' ' ARG . . . . . . . . . . . . . 2.1 ptt85 -150.8 112.42 4.46 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.448 1.092 . . . . 0.0 110.314 -179.998 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' B' B ' 49' ' ' ARG . . . . . 0.573 ' CD ' ' N ' ' B' ' 50' ' ' CYS . 0.0 OUTLIER -158.93 150.32 20.51 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.535 1.147 . . . . 0.0 110.265 179.99 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' B' B ' 50' ' ' CYS . . . . . 0.573 ' N ' ' CD ' ' B' ' 49' ' ' ARG . 61.1 m -147.57 137.73 23.02 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.47 1.107 . . . . 0.0 108.314 179.973 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' B' B ' 51' ' ' TRP . . . . . 0.521 ' O ' ' CD2' ' B' ' 51' ' ' TRP . 2.5 t90 . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 0.0 108.015 -179.96 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . 0.496 ' C ' ' CE3' ' A' ' 2' ' ' TRP . 0.3 OUTLIER . . . . . 0 N--CA 1.454 -0.258 0 N-CA-C 110.292 -0.262 . . . . 0.0 110.292 . . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 2' ' ' TRP . . . . . 0.496 ' CE3' ' C ' ' A' ' 1' ' ' ARG . 1.0 OUTLIER -96.34 125.06 40.58 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.498 1.124 . . . . 0.0 108.015 179.968 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . 0.41 ' C ' ' CG1' ' A' ' 4' ' ' VAL . 1.8 m -125.46 171.15 10.72 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.491 1.12 . . . . 0.0 108.282 -179.993 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . 0.474 ' CG2' ' HB3' ' A' ' 19' ' ' ARG . 1.3 m -150.01 126.4 2.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.56 1.163 . . . . 0.0 109.311 179.998 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 2.1 m-85 -119.79 140.49 50.69 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.5 1.125 . . . . 0.0 111.024 179.96 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . 0.451 ' CB ' ' HB3' ' A' ' 17' ' ' TYR . . . -137.74 142.92 40.96 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.538 1.149 . . . . 0.0 109.336 -179.999 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 7' ' ' TYR . . . . . 0.565 ' CD2' ' HG2' ' A' ' 16' ' ' ARG . 5.4 t80 -146.97 111.41 5.21 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.48 1.113 . . . . 0.0 111.018 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . 0.473 ' CG1' ' HB3' ' B' ' 37' ' ' TYR . 18.1 t -114.87 132.17 64.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.516 1.135 . . . . 0.0 109.28 -179.933 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 9' ' ' ARG . . . . . 0.545 ' NH2' ' CD1' ' B' ' 40' ' ' ILE . 0.6 OUTLIER -148.01 117.17 6.85 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.529 1.143 . . . . 0.0 110.323 179.999 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . 0.491 HD11 ' CD1' ' B' ' 37' ' ' TYR . 1.4 mt -150.2 153.53 10.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.494 1.121 . . . . 0.0 109.329 -179.987 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 1.6 mpt_? 59.85 -82.51 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.504 1.128 . . . . 0.0 110.316 -179.962 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 12' ' ' GLY . . . . . 0.451 ' N ' ' O ' ' A' ' 10' ' ' ILE . . . -161.97 26.64 0.25 Allowed Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.519 1.137 . . . . 0.0 110.968 -179.977 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 88.9 t -121.88 151.85 25.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.517 0.774 . . . . 0.0 109.304 -179.998 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . 0.456 ' CD2' ' OH ' ' A' ' 7' ' ' TYR . 0.7 OUTLIER -139.41 113.55 8.84 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.548 1.155 . . . . 0.0 109.262 -179.982 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 15' ' ' VAL . . . . . 0.428 ' N ' HD11 ' A' ' 14' ' ' LEU . 1.7 t -118.03 94.12 2.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.495 1.122 . . . . 0.0 109.253 -179.982 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . 0.565 ' HG2' ' CD2' ' A' ' 7' ' ' TYR . 33.9 mtm-85 -89.78 102.93 15.62 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.49 1.118 . . . . 0.0 110.288 179.963 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . 0.451 ' HB3' ' CB ' ' A' ' 6' ' ' ALA . 4.0 t80 -89.9 154.24 20.02 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.479 1.112 . . . . 0.0 110.978 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . 0.499 ' NH2' ' NH2' ' A' ' 16' ' ' ARG . 23.6 mtt180 -151.23 163.79 38.06 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.55 1.156 . . . . 0.0 110.281 179.971 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . 0.474 ' HB3' ' CG2' ' A' ' 4' ' ' VAL . 0.0 OUTLIER 179.63 155.09 0.53 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.476 1.11 . . . . 0.0 110.326 -179.984 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 92.8 m -150.43 161.29 42.79 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.492 1.12 . . . . 0.0 108.267 -179.97 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 21' ' ' TRP . . . . . 0.432 ' CZ3' ' HD2' ' A' ' 1' ' ' ARG . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.474 0 N-CA-C 107.981 -1.118 . . . . 0.0 107.981 179.977 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 31' ' ' ARG . . . . . . . . . . . . . 6.0 tpp85 . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 110.291 -0.263 . . . . 0.0 110.291 . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' B' B ' 32' ' ' TRP . . . . . 0.413 ' O ' ' HA ' ' B' ' 50' ' ' CYS . 33.8 m95 -137.97 98.79 3.73 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.552 1.158 . . . . 0.0 107.983 -179.986 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 33' ' ' CYS . . . . . . . . . . . . . 1.7 m -89.13 153.99 20.52 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.489 1.118 . . . . 0.0 108.281 179.998 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 21.2 m -150.5 126.41 1.91 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.508 1.13 . . . . 0.0 109.277 -179.967 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 35' ' ' TYR . . . . . 0.451 ' OH ' ' NH2' ' B' ' 46' ' ' ARG . 2.3 t80 -147.73 106.89 3.87 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.499 1.125 . . . . 0.0 110.984 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 36' ' ' ALA . . . . . . . . . . . . . . . -130.9 159.28 37.88 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.502 1.127 . . . . 0.0 109.308 179.96 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 37' ' ' TYR . . . . . 0.561 ' CE1' HD13 ' B' ' 44' ' ' LEU . 2.6 t80 -149.18 77.94 1.37 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.474 1.108 . . . . 0.0 110.944 -179.967 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 38' ' ' VAL . . . . . 0.428 ' HA ' ' O ' ' A' ' 9' ' ' ARG . 86.6 t -102.66 137.16 31.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.461 1.1 . . . . 0.0 109.297 179.982 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 39' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -137.2 135.88 37.66 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.478 1.111 . . . . 0.0 110.307 179.997 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 40' ' ' ILE . . . . . 0.545 ' CD1' ' NH2' ' A' ' 9' ' ' ARG . 0.2 OUTLIER -150.85 156.39 6.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.514 1.134 . . . . 0.0 109.316 179.995 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' B' B ' 41' ' ' ARG . . . . . . . . . . . . . 7.1 mmm180 52.89 -83.79 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.504 1.127 . . . . 0.0 110.327 -179.991 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 42' ' ' GLY . . . . . 0.544 ' N ' ' O ' ' B' ' 40' ' ' ILE . . . -162.27 27.02 0.25 Allowed Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.498 1.124 . . . . 0.0 110.986 -179.983 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 43' ' ' VAL . . . . . . . . . . . . . 1.0 OUTLIER -129.64 128.4 65.64 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.499 0.764 . . . . 0.0 109.275 -179.982 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 44' ' ' LEU . . . . . 0.561 HD13 ' CE1' ' B' ' 37' ' ' TYR . 2.4 tp -100.22 109.04 21.27 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.487 1.117 . . . . 0.0 109.34 179.929 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 45' ' ' VAL . . . . . . . . . . . . . 2.2 t -96.52 86.34 1.63 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.494 1.121 . . . . 0.0 109.311 -179.984 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' B' B ' 46' ' ' ARG . . . . . 0.451 ' NH2' ' OH ' ' B' ' 35' ' ' TYR . 2.2 ttm180 -115.06 149.09 38.03 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.532 1.145 . . . . 0.0 110.31 179.989 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 47' ' ' TYR . . . . . . . . . . . . . 1.0 OUTLIER -139.64 143.8 37.37 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.53 1.144 . . . . 0.0 111.018 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 48' ' ' ARG . . . . . 0.414 ' HD3' ' NH2' ' B' ' 49' ' ' ARG . 0.0 OUTLIER -150.28 116.95 5.82 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.49 1.119 . . . . 0.0 110.269 -179.991 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' B' B ' 49' ' ' ARG . . . . . 0.414 ' NH2' ' HD3' ' B' ' 48' ' ' ARG . 1.3 tpp180 179.91 168.72 1.23 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.441 1.088 . . . . 0.0 110.304 -179.999 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 50' ' ' CYS . . . . . 0.413 ' HA ' ' O ' ' B' ' 32' ' ' TRP . 48.9 m -147.49 137.78 23.15 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.525 1.14 . . . . 0.0 108.301 -179.991 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' B' B ' 51' ' ' TRP . . . . . . . . . . . . . 2.5 t90 . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.488 1.117 . . . . 0.0 108.023 179.995 . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . 0.557 ' HG2' ' CZ2' ' A' ' 21' ' ' TRP . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 110.262 -0.273 . . . . 0.0 110.262 . . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 2' ' ' TRP . . . . . 0.516 ' CE2' ' HB3' ' A' ' 21' ' ' TRP . 11.9 p-90 -146.41 138.27 24.82 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.475 1.109 . . . . 0.0 108.01 179.997 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . 0.566 ' HB2' ' CH2' ' B' ' 32' ' ' TRP . 1.7 m -128.81 161.39 29.9 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.509 1.13 . . . . 0.0 108.337 179.955 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . 0.458 ' CG1' ' HB2' ' B' ' 33' ' ' CYS . 2.2 m -148.16 118.08 1.25 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.56 1.162 . . . . 0.0 109.252 179.999 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 5' ' ' TYR . . . . . 0.401 ' O ' ' HA ' ' B' ' 34' ' ' VAL . 5.0 m-85 -99.7 159.89 14.71 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.576 1.173 . . . . 0.0 111.005 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . 0.448 ' HA ' ' O ' ' B' ' 35' ' ' TYR . . . -150.37 146.81 26.94 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.524 1.14 . . . . 0.0 109.31 -179.975 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 7' ' ' TYR . . . . . 0.566 ' CD2' ' HG2' ' A' ' 16' ' ' ARG . 35.3 t80 -149.29 103.54 3.31 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.457 1.098 . . . . 0.0 110.956 -179.993 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 79.0 t -103.25 143.93 14.65 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.522 1.139 . . . . 0.0 109.297 179.973 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 9' ' ' ARG . . . . . 0.465 ' NH2' ' CD1' ' B' ' 40' ' ' ILE . 0.0 OUTLIER -154.2 110.75 3.31 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.522 1.139 . . . . 0.0 110.273 179.981 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . 0.483 HD12 ' CE1' ' B' ' 37' ' ' TYR . 1.0 OUTLIER -141.14 148.03 21.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.513 1.133 . . . . 0.0 109.34 179.99 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 7.3 mmt180 59.64 -81.02 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.499 1.124 . . . . 0.0 110.296 179.988 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 12' ' ' GLY . . . . . 0.472 ' N ' ' O ' ' A' ' 10' ' ' ILE . . . -165.53 27.82 0.19 Allowed Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.499 1.124 . . . . 0.0 110.98 -179.975 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 38.0 t -122.67 123.02 67.42 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.435 0.726 . . . . 0.0 109.255 -179.99 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . 0.555 HD11 ' CE2' ' A' ' 7' ' ' TYR . 0.4 OUTLIER -101.7 113.26 26.26 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.486 1.116 . . . . 0.0 109.263 -179.991 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 15' ' ' VAL . . . . . 0.422 ' N ' HD12 ' A' ' 14' ' ' LEU . 2.9 t -112.34 91.34 1.71 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.483 1.114 . . . . 0.0 109.318 179.982 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . 0.566 ' HG2' ' CD2' ' A' ' 7' ' ' TYR . 38.2 mtp180 -92.25 115.79 28.39 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.552 1.157 . . . . 0.0 110.344 179.987 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . 0.435 ' HB3' ' CB ' ' A' ' 6' ' ' ALA . 3.5 t80 -107.66 154.62 21.19 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.437 1.085 . . . . 0.0 111.011 -179.965 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -151.69 92.68 1.78 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.532 1.145 . . . . 0.0 110.276 -179.957 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . 0.429 ' HD3' ' N ' ' A' ' 20' ' ' CYS . 1.6 tmt_? -100.58 152.59 20.24 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.495 1.122 . . . . 0.0 110.265 -179.979 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 20' ' ' CYS . . . . . 0.429 ' N ' ' HD3' ' A' ' 19' ' ' ARG . 97.8 m -150.53 176.09 11.29 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.501 1.125 . . . . 0.0 108.32 179.976 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 21' ' ' TRP . . . . . 0.645 ' C ' ' CE3' ' A' ' 21' ' ' TRP . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.489 0 N-CA-C 107.983 -1.117 . . . . 0.0 107.983 -179.969 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' B' B ' 31' ' ' ARG . . . . . 0.419 ' O ' ' CB ' ' A' ' 2' ' ' TRP . 0.7 OUTLIER . . . . . 0 N--CA 1.454 -0.266 0 N-CA-C 110.3 -0.259 . . . . 0.0 110.3 . . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' B' B ' 32' ' ' TRP . . . . . 0.566 ' CH2' ' HB2' ' A' ' 3' ' ' CYS . 33.5 m95 -137.91 151.79 48.35 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.482 1.114 . . . . 0.0 108.016 179.994 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' B' B ' 33' ' ' CYS . . . . . 0.458 ' HB2' ' CG1' ' A' ' 4' ' ' VAL . 1.7 m -149.17 156.87 42.82 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.505 1.128 . . . . 0.0 108.288 -179.969 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' B' B ' 34' ' ' VAL . . . . . 0.621 ' CG2' ' CE2' ' B' ' 47' ' ' TYR . 16.4 m -150.38 122.23 1.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.525 1.141 . . . . 0.0 109.313 179.986 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' B' B ' 35' ' ' TYR . . . . . 0.448 ' O ' ' HA ' ' A' ' 6' ' ' ALA . 0.9 OUTLIER -132.26 112.24 12.07 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.522 1.138 . . . . 0.0 111.029 -179.991 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' B' B ' 36' ' ' ALA . . . . . . . . . . . . . . . -128.79 151.3 49.73 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.489 1.118 . . . . 0.0 109.293 -179.933 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 37' ' ' TYR . . . . . 0.569 ' CE1' HD11 ' B' ' 44' ' ' LEU . 17.4 t80 -138.53 81.96 1.88 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.511 1.132 . . . . 0.0 110.946 -179.957 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' B' B ' 38' ' ' VAL . . . . . . . . . . . . . 90.9 t -104.21 144.39 14.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.484 1.115 . . . . 0.0 109.272 -179.992 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 39' ' ' ARG . . . . . . . . . . . . . 5.7 ttp85 -133.25 137.61 46.15 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.53 1.144 . . . . 0.0 110.302 179.934 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 40' ' ' ILE . . . . . 0.504 ' O ' ' N ' ' B' ' 42' ' ' GLY . 1.5 mt -141.54 149.83 19.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.532 1.145 . . . . 0.0 109.293 -179.995 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' B' B ' 41' ' ' ARG . . . . . . . . . . . . . 1.9 mmm180 49.62 -88.66 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.479 1.112 . . . . 0.0 110.272 179.983 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 42' ' ' GLY . . . . . 0.504 ' N ' ' O ' ' B' ' 40' ' ' ILE . . . -153.76 33.78 0.75 Allowed Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.489 1.118 . . . . 0.0 110.974 -179.966 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' B' B ' 43' ' ' VAL . . . . . . . . . . . . . 1.0 OUTLIER -135.46 126.38 44.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.506 0.768 . . . . 0.0 109.288 179.993 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' B' B ' 44' ' ' LEU . . . . . 0.569 HD11 ' CE1' ' B' ' 37' ' ' TYR . 2.4 tp -99.65 120.81 40.29 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.461 1.101 . . . . 0.0 109.299 -179.961 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' B' B ' 45' ' ' VAL . . . . . . . . . . . . . 2.8 t -103.86 105.66 18.81 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.49 1.119 . . . . 0.0 109.253 -179.963 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 46' ' ' ARG . . . . . . . . . . . . . 7.5 mtm180 -107.74 114.89 29.17 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.493 1.12 . . . . 0.0 110.264 -179.998 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' B' B ' 47' ' ' TYR . . . . . 0.621 ' CE2' ' CG2' ' B' ' 34' ' ' VAL . 7.0 t80 -100.06 139.6 35.5 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.489 1.118 . . . . 0.0 111.013 179.964 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' B' B ' 48' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -150.41 72.03 1.08 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.467 1.105 . . . . 0.0 110.324 179.973 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' B' B ' 49' ' ' ARG . . . . . 0.571 ' HB2' ' CE1' ' B' ' 47' ' ' TYR . 0.0 OUTLIER -101.63 149.78 23.77 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.472 1.108 . . . . 0.0 110.287 -179.996 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' B' B ' 50' ' ' CYS . . . . . 0.567 ' N ' ' CD ' ' B' ' 49' ' ' ARG . 87.4 m -150.76 147.18 26.99 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.489 1.118 . . . . 0.0 108.286 -179.99 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' B' B ' 51' ' ' TRP . . . . . 0.495 ' C ' ' CE3' ' B' ' 51' ' ' TRP . 1.1 t90 . . . . . 0 C--N 1.326 -0.454 0 N-CA-C 107.979 -1.119 . . . . 0.0 107.979 179.997 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 110.268 -0.271 . . . . 0.0 110.268 . . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 2' ' ' TRP . . . . . 0.472 ' HB3' ' CA ' ' B' ' 31' ' ' ARG . 2.5 m95 -134.43 143.13 47.37 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.53 1.144 . . . . 0.0 107.994 -179.989 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 85.3 m -150.28 -175.21 4.99 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.56 1.162 . . . . 0.0 108.299 179.995 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . 0.542 ' CG2' ' CB ' ' A' ' 19' ' ' ARG . 0.8 OUTLIER -139.24 133.54 39.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.492 1.12 . . . . 0.0 109.315 179.979 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 5' ' ' TYR . . . . . 0.709 ' CE2' ' CZ ' ' A' ' 18' ' ' ARG . 4.6 m-85 -125.4 123.38 39.19 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.494 1.121 . . . . 0.0 110.991 179.961 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . 0.42 ' HA ' ' O ' ' B' ' 35' ' ' TYR . . . -129.85 143.68 50.93 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.498 1.124 . . . . 0.0 109.289 179.984 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 7' ' ' TYR . . . . . 0.557 ' CD2' ' HD2' ' A' ' 16' ' ' ARG . 5.6 t80 -144.25 110.21 5.37 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.462 1.101 . . . . 0.0 111.015 -179.975 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . 0.418 ' O ' ' CD1' ' A' ' 14' ' ' LEU . 67.1 t -111.3 145.28 17.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.446 1.091 . . . . 0.0 109.269 -179.974 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 9' ' ' ARG . . . . . 0.546 ' NH2' ' CD1' ' B' ' 40' ' ' ILE . 0.1 OUTLIER -156.34 111.81 2.94 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.505 1.128 . . . . 0.0 110.268 -179.992 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . 0.455 ' O ' ' N ' ' A' ' 12' ' ' GLY . 0.8 OUTLIER -141.64 147.92 21.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.547 1.154 . . . . 0.0 109.291 -179.988 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 6.7 mmt-85 60.97 -80.82 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.477 1.111 . . . . 0.0 110.349 -179.969 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 12' ' ' GLY . . . . . 0.455 ' N ' ' O ' ' A' ' 10' ' ' ILE . . . -166.19 28.42 0.19 Allowed Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.467 1.104 . . . . 0.0 110.998 179.991 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 39.4 t -124.82 125.16 69.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.463 0.743 . . . . 0.0 109.3 -179.969 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . 0.484 HD13 ' CZ ' ' A' ' 7' ' ' TYR . 0.6 OUTLIER -101.25 112.68 25.24 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.439 1.087 . . . . 0.0 109.328 -179.981 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 15' ' ' VAL . . . . . 0.427 ' N ' HD11 ' A' ' 14' ' ' LEU . 2.3 t -111.84 92.24 2.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.475 1.109 . . . . 0.0 109.25 -179.939 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . 0.557 ' HD2' ' CD2' ' A' ' 7' ' ' TYR . 0.3 OUTLIER -95.51 113.81 25.5 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.555 1.159 . . . . 0.0 110.334 179.939 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . 0.401 ' HB3' ' CB ' ' A' ' 6' ' ' ALA . 4.4 t80 -102.17 157.04 17.17 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.52 1.138 . . . . 0.0 110.96 -179.967 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . 0.709 ' CZ ' ' CE2' ' A' ' 5' ' ' TYR . 11.8 mmm-85 -149.84 177.09 10.14 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.542 1.151 . . . . 0.0 110.292 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . 0.542 ' CB ' ' CG2' ' A' ' 4' ' ' VAL . 0.2 OUTLIER -179.92 158.68 0.77 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.541 1.151 . . . . 0.0 110.259 179.995 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 6.5 m -150.8 154.3 37.04 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.466 1.104 . . . . 0.0 108.296 179.977 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 21' ' ' TRP . . . . . . . . . . . . . 5.6 t90 . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.475 1.109 . . . . 0.0 108.028 179.983 . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' B' B ' 31' ' ' ARG . . . . . 0.472 ' CA ' ' HB3' ' A' ' 2' ' ' TRP . 0.7 OUTLIER . . . . . 0 N--CA 1.453 -0.28 0 N-CA-C 110.31 -0.255 . . . . 0.0 110.31 . . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' B' B ' 32' ' ' TRP . . . . . 0.421 ' HB3' ' CD1' ' B' ' 51' ' ' TRP . 30.4 m95 -116.28 87.91 2.78 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.539 1.149 . . . . 0.0 108.008 179.967 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' B' B ' 33' ' ' CYS . . . . . 0.468 ' HA ' ' CB ' ' B' ' 50' ' ' CYS . 1.6 m -89.39 151.62 21.95 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.508 1.13 . . . . 0.0 108.3 -179.997 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' B' B ' 34' ' ' VAL . . . . . 0.565 HG22 ' CD2' ' B' ' 47' ' ' TYR . 2.4 m -150.3 117.51 0.8 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.485 1.116 . . . . 0.0 109.32 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' B' B ' 35' ' ' TYR . . . . . 0.42 ' O ' ' HA ' ' A' ' 6' ' ' ALA . 0.4 OUTLIER -143.31 120.35 11.39 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.477 1.11 . . . . 0.0 111.008 -179.982 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' B' B ' 36' ' ' ALA . . . . . . . . . . . . . . . -137.32 150.9 48.08 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.471 1.107 . . . . 0.0 109.335 179.958 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 37' ' ' TYR . . . . . 0.573 ' CE1' HD11 ' B' ' 44' ' ' LEU . 17.1 t80 -141.11 78.67 1.66 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.434 1.084 . . . . 0.0 111.032 -179.956 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' B' B ' 38' ' ' VAL . . . . . . . . . . . . . 88.4 t -98.33 141.36 16.37 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.524 1.14 . . . . 0.0 109.322 -179.99 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 39' ' ' ARG . . . . . . . . . . . . . 1.1 ttt180 -139.94 136.11 33.49 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.469 1.106 . . . . 0.0 110.263 -179.98 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 40' ' ' ILE . . . . . 0.55 ' O ' ' N ' ' B' ' 42' ' ' GLY . 0.1 OUTLIER -150.77 158.44 5.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.498 1.124 . . . . 0.0 109.283 179.993 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' B' B ' 41' ' ' ARG . . . . . 0.417 ' NE ' ' HA ' ' B' ' 41' ' ' ARG . 5.8 mmp_? 51.08 -85.3 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.492 1.12 . . . . 0.0 110.303 179.999 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' B' B ' 42' ' ' GLY . . . . . 0.55 ' N ' ' O ' ' B' ' 40' ' ' ILE . . . -160.69 28.03 0.31 Allowed Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.519 1.137 . . . . 0.0 111.011 -179.988 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' B' B ' 43' ' ' VAL . . . . . . . . . . . . . 0.9 OUTLIER -130.53 124.57 57.43 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.438 0.728 . . . . 0.0 109.326 179.999 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' B' B ' 44' ' ' LEU . . . . . 0.573 HD11 ' CE1' ' B' ' 37' ' ' TYR . 1.8 tp -100.55 113.73 26.77 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.523 1.139 . . . . 0.0 109.29 -179.968 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' B' B ' 45' ' ' VAL . . . . . . . . . . . . . 2.1 t -103.78 93.58 2.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.486 1.116 . . . . 0.0 109.308 179.985 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 46' ' ' ARG . . . . . 0.557 ' HD2' ' CE2' ' B' ' 37' ' ' TYR . 6.9 ptm180 -111.53 152.13 27.87 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.508 1.13 . . . . 0.0 110.319 179.995 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' B' B ' 47' ' ' TYR . . . . . 0.565 ' CD2' HG22 ' B' ' 34' ' ' VAL . 4.5 t80 -139.74 144.52 37.51 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.489 1.118 . . . . 0.0 110.99 -179.974 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' B' B ' 48' ' ' ARG . . . . . . . . . . . . . 1.9 ptt85 -151.26 111.54 4.14 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.525 1.14 . . . . 0.0 110.3 -179.978 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' B' B ' 49' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 179.8 163.46 1.03 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.468 1.105 . . . . 0.0 110.257 179.997 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' B' B ' 50' ' ' CYS . . . . . 0.468 ' CB ' ' HA ' ' B' ' 33' ' ' CYS . 3.4 m -146.54 161.57 40.2 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.464 1.102 . . . . 0.0 108.316 179.99 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' B' B ' 51' ' ' TRP . . . . . 0.421 ' CD1' ' HB3' ' B' ' 32' ' ' TRP . 3.1 m95 . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.538 1.149 . . . . 0.0 107.97 -179.974 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 3.0 mmt180 . . . . . 0 N--CA 1.454 -0.266 0 N-CA-C 110.258 -0.275 . . . . 0.0 110.258 . . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 2' ' ' TRP . . . . . 0.598 ' CE3' ' N ' ' B' ' 31' ' ' ARG . 2.7 m95 -108.58 125.74 52.18 Favored 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 107.974 -1.121 . . . . 0.0 107.974 -179.983 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . 0.568 ' HB2' ' CH2' ' B' ' 32' ' ' TRP . 1.7 m -146.41 159.01 43.94 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.534 1.146 . . . . 0.0 108.282 -179.984 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . 0.466 ' CG1' ' HB2' ' B' ' 33' ' ' CYS . 2.7 m -144.61 123.0 5.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.483 1.114 . . . . 0.0 109.297 -179.956 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 2.5 m-85 -114.16 142.68 45.94 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.477 1.111 . . . . 0.0 110.965 -179.971 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . 0.459 ' CB ' ' HB3' ' A' ' 17' ' ' TYR . . . -134.83 137.5 43.37 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.437 1.086 . . . . 0.0 109.329 179.969 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 7' ' ' TYR . . . . . 0.641 ' CE2' ' CG2' ' B' ' 38' ' ' VAL . 20.7 t80 -133.95 97.31 3.85 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.49 1.119 . . . . 0.0 111.023 -179.998 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . 0.411 ' O ' ' CD1' ' A' ' 14' ' ' LEU . 76.9 t -102.24 141.77 17.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.529 1.143 . . . . 0.0 109.277 -179.99 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 9' ' ' ARG . . . . . 0.423 ' O ' ' HA ' ' B' ' 38' ' ' VAL . 9.3 ttt180 -157.53 113.25 2.82 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.48 1.113 . . . . 0.0 110.323 -179.985 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . 0.455 ' O ' ' N ' ' A' ' 12' ' ' GLY . 1.2 mt -144.94 151.56 15.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.552 1.157 . . . . 0.0 109.294 179.978 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . 0.409 ' HD3' ' N ' ' A' ' 11' ' ' ARG . 6.7 mmt180 60.69 -81.13 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.49 1.119 . . . . 0.0 110.288 -179.995 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 12' ' ' GLY . . . . . 0.455 ' N ' ' O ' ' A' ' 10' ' ' ILE . . . -167.46 28.58 0.17 Allowed Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.514 1.134 . . . . 0.0 110.967 -179.974 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 40.9 t -127.05 126.84 68.92 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.48 0.753 . . . . 0.0 109.319 -179.995 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . 0.508 HD13 ' CE1' ' A' ' 7' ' ' TYR . 0.7 OUTLIER -101.01 113.21 26.0 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.528 1.143 . . . . 0.0 109.315 -179.995 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 15' ' ' VAL . . . . . 0.439 ' N ' HD11 ' A' ' 14' ' ' LEU . 1.7 t -112.53 91.63 1.81 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.504 1.128 . . . . 0.0 109.325 -179.998 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 29.8 mtp180 -95.37 109.84 21.95 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.524 1.14 . . . . 0.0 110.283 -179.96 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . 0.459 ' HB3' ' CB ' ' A' ' 6' ' ' ALA . 4.1 t80 -96.48 156.25 16.42 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.465 1.103 . . . . 0.0 111.029 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 5.5 ptp180 -151.19 163.28 39.21 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.46 1.1 . . . . 0.0 110.308 179.977 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . 0.446 ' HB3' ' CG2' ' A' ' 4' ' ' VAL . 0.0 OUTLIER 179.97 152.3 0.45 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.476 1.11 . . . . 0.0 110.279 -179.98 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 82.0 m -150.29 167.67 26.32 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.47 1.106 . . . . 0.0 108.33 179.993 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 21' ' ' TRP . . . . . . . . . . . . . 1.8 m-90 . . . . . 0 C--N 1.325 -0.477 0 N-CA-C 107.998 -1.112 . . . . 0.0 107.998 -179.978 . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' B' B ' 31' ' ' ARG . . . . . 0.598 ' N ' ' CE3' ' A' ' 2' ' ' TRP . 6.0 mpt_? . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 110.248 -0.278 . . . . 0.0 110.248 . . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 32' ' ' TRP . . . . . 0.568 ' CH2' ' HB2' ' A' ' 3' ' ' CYS . 31.4 m95 -125.28 153.55 43.06 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.531 1.145 . . . . 0.0 107.96 -179.985 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' B' B ' 33' ' ' CYS . . . . . 0.466 ' HB2' ' CG1' ' A' ' 4' ' ' VAL . 1.6 m -149.58 154.73 39.14 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.478 1.111 . . . . 0.0 108.309 -179.967 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' B' B ' 34' ' ' VAL . . . . . 0.586 ' CG2' ' CZ ' ' B' ' 47' ' ' TYR . 35.0 m -150.35 124.87 1.62 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.482 1.114 . . . . 0.0 109.348 179.979 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' B' B ' 35' ' ' TYR . . . . . 0.416 ' O ' ' HA ' ' A' ' 6' ' ' ALA . 2.1 t80 -141.58 108.14 5.33 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.469 1.106 . . . . 0.0 110.997 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' B' B ' 36' ' ' ALA . . . . . . . . . . . . . . . -129.12 136.78 50.67 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.464 1.103 . . . . 0.0 109.321 179.997 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 37' ' ' TYR . . . . . 0.576 ' CE1' HD12 ' B' ' 44' ' ' LEU . 13.7 t80 -128.58 78.21 1.83 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.502 1.126 . . . . 0.0 110.988 179.961 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' B' B ' 38' ' ' VAL . . . . . 0.641 ' CG2' ' CE2' ' A' ' 7' ' ' TYR . 87.6 t -99.51 142.45 15.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.559 1.162 . . . . 0.0 109.259 -179.99 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' B' B ' 39' ' ' ARG . . . . . . . . . . . . . 1.4 ttp85 -139.44 136.17 34.35 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.523 1.139 . . . . 0.0 110.303 -179.978 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 40' ' ' ILE . . . . . 0.53 ' O ' ' N ' ' B' ' 42' ' ' GLY . 0.4 OUTLIER -150.02 157.74 6.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.481 1.113 . . . . 0.0 109.327 -179.983 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' B' B ' 41' ' ' ARG . . . . . 0.402 ' N ' ' CG2' ' B' ' 40' ' ' ILE . 10.1 mmm180 52.9 -84.5 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.467 1.104 . . . . 0.0 110.287 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' B' B ' 42' ' ' GLY . . . . . 0.53 ' N ' ' O ' ' B' ' 40' ' ' ILE . . . -162.1 26.86 0.25 Allowed Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.471 1.107 . . . . 0.0 110.948 -179.984 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' B' B ' 43' ' ' VAL . . . . . . . . . . . . . 0.9 OUTLIER -130.85 123.53 54.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.456 0.739 . . . . 0.0 109.335 179.946 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' B' B ' 44' ' ' LEU . . . . . 0.576 HD12 ' CE1' ' B' ' 37' ' ' TYR . 2.0 tp -100.53 115.21 29.59 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.529 1.143 . . . . 0.0 109.302 -179.98 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' B' B ' 45' ' ' VAL . . . . . . . . . . . . . 3.1 t -97.55 106.18 18.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.515 1.134 . . . . 0.0 109.286 -179.963 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 46' ' ' ARG . . . . . 0.49 ' CZ ' ' CD2' ' B' ' 44' ' ' LEU . 0.4 OUTLIER -109.63 113.49 26.31 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.472 1.107 . . . . 0.0 110.349 179.958 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' B' B ' 47' ' ' TYR . . . . . 0.586 ' CZ ' ' CG2' ' B' ' 34' ' ' VAL . 5.2 t80 -100.25 135.52 41.55 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.452 1.095 . . . . 0.0 111.0 -179.979 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' B' B ' 48' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -150.47 117.93 6.09 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.491 1.12 . . . . 0.0 110.293 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' B' B ' 49' ' ' ARG . . . . . . . . . . . . . 4.7 tpp180 -165.51 160.48 17.82 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.538 1.149 . . . . 0.0 110.303 -179.971 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 50' ' ' CYS . . . . . . . . . . . . . 81.1 m -151.3 146.16 25.84 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.53 1.144 . . . . 0.0 108.307 179.974 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' B' B ' 51' ' ' TRP . . . . . 0.432 ' C ' ' CE3' ' B' ' 51' ' ' TRP . 3.4 t90 . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.51 1.131 . . . . 0.0 107.964 -179.985 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.324 0 N-CA-C 110.317 -0.253 . . . . 0.0 110.317 . . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 2' ' ' TRP . . . . . 0.44 ' CE3' ' HB2' ' B' ' 31' ' ' ARG . 1.2 t-105 -133.92 113.49 12.26 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.508 1.13 . . . . 0.0 108.002 -179.972 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . 0.611 ' HB2' ' CZ2' ' B' ' 32' ' ' TRP . 1.8 m -129.81 165.12 22.61 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.52 1.138 . . . . 0.0 108.336 179.962 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . 0.467 ' CG2' ' HB3' ' A' ' 19' ' ' ARG . 2.5 m -150.17 121.6 1.2 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.532 1.145 . . . . 0.0 109.272 -179.968 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 3.1 m-85 -113.43 144.02 43.5 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.523 1.139 . . . . 0.0 111.001 -179.994 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . 0.454 ' CB ' ' HB3' ' A' ' 17' ' ' TYR . . . -140.48 143.04 35.28 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.512 1.133 . . . . 0.0 109.26 -179.966 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 7' ' ' TYR . . . . . 0.567 ' CD2' ' HG2' ' A' ' 16' ' ' ARG . 9.4 t80 -146.15 107.65 4.26 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.441 1.088 . . . . 0.0 111.021 179.985 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . 0.477 ' CG1' ' HB3' ' B' ' 37' ' ' TYR . 31.7 t -111.14 133.11 57.77 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.456 1.097 . . . . 0.0 109.294 -179.988 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 9' ' ' ARG . . . . . 0.442 ' C ' ' CG1' ' A' ' 10' ' ' ILE . 1.2 ttt85 -147.48 121.51 9.43 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.531 1.144 . . . . 0.0 110.246 -179.965 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . 0.557 HD11 ' CD1' ' B' ' 37' ' ' TYR . 1.3 mt -150.63 151.5 12.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.519 1.137 . . . . 0.0 109.285 179.937 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 3.9 mpt_? 58.59 -82.89 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.505 1.128 . . . . 0.0 110.294 179.989 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 12' ' ' GLY . . . . . 0.472 ' N ' ' O ' ' A' ' 10' ' ' ILE . . . -159.96 25.62 0.31 Allowed Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.49 1.119 . . . . 0.0 110.952 -179.976 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 48.0 t -118.12 151.86 20.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.468 0.746 . . . . 0.0 109.291 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . 0.457 ' CD2' ' OH ' ' A' ' 7' ' ' TYR . 0.4 OUTLIER -139.52 116.26 10.81 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.458 1.099 . . . . 0.0 109.322 -179.987 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 15' ' ' VAL . . . . . 0.43 ' N ' HD12 ' A' ' 14' ' ' LEU . 1.5 t -121.58 95.08 3.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.477 1.11 . . . . 0.0 109.352 -179.982 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . 0.567 ' HG2' ' CD2' ' A' ' 7' ' ' TYR . 0.3 OUTLIER -90.03 103.23 15.92 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.484 1.115 . . . . 0.0 110.322 -179.96 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . 0.454 ' HB3' ' CB ' ' A' ' 6' ' ' ALA . 3.1 t80 -89.91 153.22 20.79 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.538 1.149 . . . . 0.0 110.974 -179.959 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -151.92 163.79 38.51 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.462 1.101 . . . . 0.0 110.294 179.985 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . 0.467 ' HB3' ' CG2' ' A' ' 4' ' ' VAL . 0.0 OUTLIER 179.77 150.08 0.34 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.524 1.14 . . . . 0.0 110.282 -179.983 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 71.7 m -150.64 145.44 25.87 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.489 1.118 . . . . 0.0 108.286 -179.984 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 21' ' ' TRP . . . . . 0.481 ' C ' ' CE3' ' A' ' 21' ' ' TRP . 1.7 t90 . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.51 1.131 . . . . 0.0 108.031 -179.994 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 31' ' ' ARG . . . . . 0.44 ' HB2' ' CE3' ' A' ' 2' ' ' TRP . 0.6 OUTLIER . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 110.29 -0.263 . . . . 0.0 110.29 . . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' B' B ' 32' ' ' TRP . . . . . 0.611 ' CZ2' ' HB2' ' A' ' 3' ' ' CYS . 18.3 m95 -144.09 105.1 4.21 Favored 'General case' 0 C--N 1.325 -0.487 0 N-CA-C 107.991 -1.114 . . . . 0.0 107.991 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' B' B ' 33' ' ' CYS . . . . . . . . . . . . . 1.7 m -89.33 155.17 19.53 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.514 1.134 . . . . 0.0 108.36 179.956 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 34' ' ' VAL . . . . . 0.673 ' CG2' ' CE1' ' B' ' 47' ' ' TYR . 29.4 m -150.36 125.14 1.67 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.502 1.126 . . . . 0.0 109.32 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' B' B ' 35' ' ' TYR . . . . . 0.418 ' O ' ' HA ' ' A' ' 6' ' ' ALA . 2.7 t80 -143.82 107.92 4.74 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.5 1.125 . . . . 0.0 111.007 179.989 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' B' B ' 36' ' ' ALA . . . . . . . . . . . . . . . -127.88 161.24 29.51 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.496 1.122 . . . . 0.0 109.327 179.98 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 37' ' ' TYR . . . . . 0.601 ' CE2' ' CD ' ' B' ' 46' ' ' ARG . 7.6 t80 -150.35 77.47 1.3 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.571 1.169 . . . . 0.0 111.017 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' B' B ' 38' ' ' VAL . . . . . 0.429 ' HA ' ' O ' ' A' ' 9' ' ' ARG . 90.9 t -102.9 142.63 16.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.483 1.114 . . . . 0.0 109.335 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' B' B ' 39' ' ' ARG . . . . . . . . . . . . . 7.9 ttp180 -136.3 136.63 39.93 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.53 1.144 . . . . 0.0 110.267 -179.982 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 40' ' ' ILE . . . . . 0.535 ' O ' ' N ' ' B' ' 42' ' ' GLY . 0.3 OUTLIER -145.74 161.6 11.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.482 1.114 . . . . 0.0 109.273 179.997 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' B' B ' 41' ' ' ARG . . . . . 0.458 ' N ' ' CG2' ' B' ' 40' ' ' ILE . 0.2 OUTLIER 42.02 -91.09 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.472 1.108 . . . . 0.0 110.31 179.994 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' B' B ' 42' ' ' GLY . . . . . 0.535 ' N ' ' O ' ' B' ' 40' ' ' ILE . . . -152.19 33.35 0.86 Allowed Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.49 1.119 . . . . 0.0 110.996 -179.972 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' B' B ' 43' ' ' VAL . . . . . . . . . . . . . 0.9 OUTLIER -134.4 119.37 29.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.539 0.788 . . . . 0.0 109.277 -179.949 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' B' B ' 44' ' ' LEU . . . . . 0.547 HD11 ' CE1' ' B' ' 37' ' ' TYR . 2.5 tp -100.28 115.68 30.49 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.449 1.093 . . . . 0.0 109.282 -179.98 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' B' B ' 45' ' ' VAL . . . . . . . . . . . . . 3.2 t -101.35 106.82 20.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.51 1.131 . . . . 0.0 109.28 -179.98 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' B' B ' 46' ' ' ARG . . . . . 0.601 ' CD ' ' CE2' ' B' ' 37' ' ' TYR . 62.2 mtm180 -116.58 112.17 20.94 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.434 1.084 . . . . 0.0 110.294 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' B' B ' 47' ' ' TYR . . . . . 0.673 ' CE1' ' CG2' ' B' ' 34' ' ' VAL . 2.0 t80 -100.14 135.44 41.57 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.55 1.156 . . . . 0.0 110.972 -179.995 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' B' B ' 48' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -150.77 105.72 3.31 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.505 1.128 . . . . 0.0 110.259 179.978 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' B' B ' 49' ' ' ARG . . . . . 0.411 ' NE ' ' HA ' ' B' ' 49' ' ' ARG . 3.8 tpp180 179.81 168.57 1.2 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.52 1.137 . . . . 0.0 110.272 179.968 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' B' B ' 50' ' ' CYS . . . . . 0.405 ' HA ' ' O ' ' B' ' 32' ' ' TRP . 3.2 m -143.56 154.71 43.87 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.507 1.129 . . . . 0.0 108.291 -180.0 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' B' B ' 51' ' ' TRP . . . . . . . . . . . . . 21.3 t90 . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.53 1.144 . . . . 0.0 108.002 -179.981 . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 110.298 -0.26 . . . . 0.0 110.298 . . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 2' ' ' TRP . . . . . 0.475 ' HB3' ' CA ' ' B' ' 31' ' ' ARG . 2.8 m95 -134.67 144.67 47.96 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.494 1.121 . . . . 0.0 107.997 -179.991 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 68.4 m -149.94 -175.52 5.08 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.519 1.137 . . . . 0.0 108.335 179.979 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . 0.491 ' CG2' ' HB3' ' A' ' 19' ' ' ARG . 0.8 OUTLIER -143.63 130.89 17.7 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.526 1.141 . . . . 0.0 109.272 -179.974 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 12.4 m-85 -123.56 126.47 46.72 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.491 1.119 . . . . 0.0 111.005 179.974 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . 0.403 ' HA ' ' O ' ' B' ' 35' ' ' TYR . . . -127.59 148.54 50.36 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.495 1.122 . . . . 0.0 109.289 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 7' ' ' TYR . . . . . 0.465 ' CE2' ' HD2' ' A' ' 16' ' ' ARG . 5.3 t80 -148.68 110.92 4.65 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.507 1.13 . . . . 0.0 111.001 179.991 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . 0.451 ' CG1' ' HB3' ' B' ' 37' ' ' TYR . 13.9 t -115.47 132.95 63.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.463 1.102 . . . . 0.0 109.282 -179.993 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 9' ' ' ARG . . . . . 0.435 ' C ' ' CG1' ' A' ' 10' ' ' ILE . 0.2 OUTLIER -147.35 120.19 8.69 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.502 1.126 . . . . 0.0 110.319 179.943 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . 0.541 HD13 ' CD1' ' B' ' 37' ' ' TYR . 1.5 mt -150.13 152.46 11.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.485 1.115 . . . . 0.0 109.337 179.997 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 2.8 mpt_? 59.34 -82.9 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.496 1.122 . . . . 0.0 110.292 -179.986 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 12' ' ' GLY . . . . . 0.462 ' N ' ' O ' ' A' ' 10' ' ' ILE . . . -160.85 26.09 0.28 Allowed Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.508 1.13 . . . . 0.0 111.013 -179.986 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 25.8 t -121.21 153.8 24.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.504 0.767 . . . . 0.0 109.3 -179.964 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . 0.451 ' CD2' ' OH ' ' A' ' 7' ' ' TYR . 0.8 OUTLIER -139.43 112.1 7.82 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.458 1.099 . . . . 0.0 109.331 -179.986 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 15' ' ' VAL . . . . . 0.426 ' N ' HD13 ' A' ' 14' ' ' LEU . 1.6 t -113.97 94.48 3.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.541 1.15 . . . . 0.0 109.275 -179.951 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . 0.465 ' HD2' ' CE2' ' A' ' 7' ' ' TYR . 51.3 mtp180 -90.79 104.95 17.48 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.504 1.127 . . . . 0.0 110.277 179.997 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . 0.407 ' O ' ' HG3' ' A' ' 18' ' ' ARG . 4.4 t80 -92.45 156.75 16.98 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.425 1.078 . . . . 0.0 111.005 180.0 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . 0.407 ' HG3' ' O ' ' A' ' 17' ' ' TYR . 17.7 mtp180 -150.23 175.23 11.97 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.531 1.144 . . . . 0.0 110.303 179.998 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . 0.491 ' HB3' ' CG2' ' A' ' 4' ' ' VAL . 0.0 OUTLIER 179.72 156.39 0.6 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.453 1.096 . . . . 0.0 110.317 -179.996 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 22.6 m -148.21 155.25 41.14 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.492 1.12 . . . . 0.0 108.303 -179.94 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 21' ' ' TRP . . . . . . . . . . . . . 1.6 t-105 . . . . . 0 C--N 1.325 -0.458 0 N-CA-C 107.972 -1.121 . . . . 0.0 107.972 -179.983 . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' B' B ' 31' ' ' ARG . . . . . 0.491 ' CG ' ' O ' ' B' ' 51' ' ' TRP . 0.6 OUTLIER . . . . . 0 N--CA 1.453 -0.277 0 N-CA-C 110.251 -0.277 . . . . 0.0 110.251 . . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' B' B ' 32' ' ' TRP . . . . . 0.419 ' O ' ' HA ' ' B' ' 50' ' ' CYS . 29.8 m95 -114.61 85.9 2.33 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.527 1.142 . . . . 0.0 107.995 -179.981 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' B' B ' 33' ' ' CYS . . . . . . . . . . . . . 1.6 m -88.79 151.6 22.29 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.512 1.132 . . . . 0.0 108.289 179.997 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' B' B ' 34' ' ' VAL . . . . . 0.579 ' CG2' ' CE2' ' B' ' 47' ' ' TYR . 3.2 m -150.63 120.66 0.99 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.519 1.137 . . . . 0.0 109.288 -179.979 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' B' B ' 35' ' ' TYR . . . . . 0.404 ' HA ' ' O ' ' B' ' 47' ' ' TYR . 4.0 t80 -144.53 114.95 7.59 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.488 1.117 . . . . 0.0 110.985 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' B' B ' 36' ' ' ALA . . . . . 0.408 ' CB ' ' O ' ' A' ' 7' ' ' TYR . . . -133.96 157.64 45.54 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.471 1.107 . . . . 0.0 109.305 179.973 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' B' B ' 37' ' ' TYR . . . . . 0.565 ' CE1' HD13 ' B' ' 44' ' ' LEU . 17.7 t80 -146.81 80.22 1.54 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.515 1.134 . . . . 0.0 110.988 -179.973 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' B' B ' 38' ' ' VAL . . . . . . . . . . . . . 84.7 t -103.81 138.1 29.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.466 1.104 . . . . 0.0 109.288 179.997 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' B' B ' 39' ' ' ARG . . . . . . . . . . . . . 11.1 ttp180 -127.44 137.35 52.68 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.548 1.155 . . . . 0.0 110.258 -179.964 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' B' B ' 40' ' ' ILE . . . . . 0.488 ' O ' ' N ' ' B' ' 42' ' ' GLY . 1.4 mt -140.49 138.7 36.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.488 1.117 . . . . 0.0 109.279 -179.984 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' B' B ' 41' ' ' ARG . . . . . . . . . . . . . 18.7 mmm180 58.33 -82.42 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.499 1.125 . . . . 0.0 110.266 179.992 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' B' B ' 42' ' ' GLY . . . . . 0.488 ' N ' ' O ' ' B' ' 40' ' ' ILE . . . -157.77 24.47 0.42 Allowed Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.486 1.116 . . . . 0.0 111.009 -179.983 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' B' B ' 43' ' ' VAL . . . . . . . . . . . . . 0.9 OUTLIER -123.81 124.97 70.39 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.486 0.756 . . . . 0.0 109.312 -179.986 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' B' B ' 44' ' ' LEU . . . . . 0.565 HD13 ' CE1' ' B' ' 37' ' ' TYR . 2.3 tp -100.25 118.28 36.23 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.533 1.146 . . . . 0.0 109.295 -179.991 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' B' B ' 45' ' ' VAL . . . . . . . . . . . . . 2.5 t -108.49 92.56 2.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.49 1.119 . . . . 0.0 109.241 -179.975 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' B' B ' 46' ' ' ARG . . . . . 0.46 ' HD2' ' CE2' ' B' ' 37' ' ' TYR . 7.4 ptm180 -110.16 121.13 44.55 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.522 1.139 . . . . 0.0 110.321 179.941 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' B' B ' 47' ' ' TYR . . . . . 0.579 ' CE2' ' CG2' ' B' ' 34' ' ' VAL . 4.0 t80 -100.31 144.54 29.2 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.528 1.143 . . . . 0.0 111.017 179.983 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' B' B ' 48' ' ' ARG . . . . . . . . . . . . . 2.3 ptt180 -150.39 119.65 6.82 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.462 1.101 . . . . 0.0 110.328 -179.999 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' B' B ' 49' ' ' ARG . . . . . 0.592 ' CZ ' ' CE3' ' B' ' 51' ' ' TRP . 0.0 OUTLIER -178.49 149.52 0.5 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.456 1.098 . . . . 0.0 110.27 -179.978 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' B' B ' 50' ' ' CYS . . . . . 0.561 ' N ' ' CD ' ' B' ' 49' ' ' ARG . 60.9 m -141.95 136.43 30.37 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.45 1.094 . . . . 0.0 108.303 -179.993 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' B' B ' 51' ' ' TRP . . . . . 0.592 ' CE3' ' CZ ' ' B' ' 49' ' ' ARG . 1.4 t-105 . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.49 1.119 . . . . 0.0 108.001 -179.979 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 1' ' ' ARG . . . . . 0.444 ' N ' ' CD ' ' A' ' 1' ' ' ARG . 6.5 mpt_? . . . . . 0 N--CA 1.452 -0.33 0 N-CA-C 110.315 -0.254 . . . . 0.0 110.315 . . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 2' ' ' TRP . . . . . 0.653 ' CE3' ' N ' ' B' ' 31' ' ' ARG . 2.5 m95 -110.2 127.56 55.01 Favored 'General case' 0 C--N 1.324 -0.5 0 N-CA-C 108.011 -1.107 . . . . 0.0 108.011 179.973 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 3' ' ' CYS . . . . . 0.579 ' HB2' ' CZ2' ' B' ' 32' ' ' TRP . 1.8 m -106.68 160.33 15.54 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.527 1.142 . . . . 0.0 108.285 -179.998 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 4' ' ' VAL . . . . . 0.485 ' CG2' ' HB3' ' A' ' 19' ' ' ARG . 0.4 OUTLIER -145.71 112.8 1.23 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.469 1.106 . . . . 0.0 109.343 179.971 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 3.0 m-85 -114.8 156.82 24.18 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.563 1.164 . . . . 0.0 110.977 -179.971 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . 0.476 ' CB ' ' HB3' ' A' ' 17' ' ' TYR . . . -150.51 145.7 26.15 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.49 1.119 . . . . 0.0 109.323 179.942 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 7' ' ' TYR . . . . . 0.511 ' C ' ' CD1' ' A' ' 7' ' ' TYR . 0.7 OUTLIER -150.65 111.78 4.36 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.495 1.122 . . . . 0.0 111.055 179.966 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 39.6 t -115.67 141.42 32.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.523 1.14 . . . . 0.0 109.302 -179.97 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 9' ' ' ARG . . . . . 0.553 ' NH2' ' CD1' ' B' ' 40' ' ' ILE . 0.4 OUTLIER -159.88 114.96 2.36 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.493 1.121 . . . . 0.0 110.312 179.977 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 10' ' ' ILE . . . . . 0.487 ' O ' ' N ' ' A' ' 12' ' ' GLY . 1.4 mt -144.23 170.35 8.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.489 1.118 . . . . 0.0 109.298 179.978 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 3.2 mpt_? 39.81 -94.69 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.455 1.097 . . . . 0.0 110.284 -179.982 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 12' ' ' GLY . . . . . 0.487 ' N ' ' O ' ' A' ' 10' ' ' ILE . . . -142.87 13.78 2.4 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.445 1.091 . . . . 0.0 111.016 -179.98 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 58.9 t -103.65 151.45 6.53 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.499 0.764 . . . . 0.0 109.29 -179.958 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 14' ' ' LEU . . . . . 0.459 ' CD1' ' HG3' ' A' ' 16' ' ' ARG . 0.3 OUTLIER -139.44 114.72 9.72 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.546 1.154 . . . . 0.0 109.278 -179.946 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 15' ' ' VAL . . . . . 0.431 ' N ' HD12 ' A' ' 14' ' ' LEU . 1.7 t -125.38 93.86 2.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.547 1.155 . . . . 0.0 109.269 179.997 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 16' ' ' ARG . . . . . 0.459 ' HG3' ' CD1' ' A' ' 14' ' ' LEU . 35.0 mtp180 -97.21 105.55 17.72 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.512 1.133 . . . . 0.0 110.284 -179.989 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 17' ' ' TYR . . . . . 0.476 ' HB3' ' CB ' ' A' ' 6' ' ' ALA . 3.3 t80 -89.96 159.16 17.04 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.457 1.098 . . . . 0.0 111.007 179.996 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 2.7 ptp180 -151.11 152.77 33.87 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.516 1.135 . . . . 0.0 110.299 -179.99 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 19' ' ' ARG . . . . . 0.485 ' HB3' ' CG2' ' A' ' 4' ' ' VAL . 9.0 ttt180 -170.56 146.28 2.71 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.524 1.14 . . . . 0.0 110.33 -179.989 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 1.7 m -151.13 141.87 22.78 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.518 1.136 . . . . 0.0 108.282 179.995 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 21' ' ' TRP . . . . . 0.48 ' CZ3' HG13 ' A' ' 4' ' ' VAL . 5.7 m-90 . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.505 1.128 . . . . 0.0 108.043 179.953 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' B' B ' 31' ' ' ARG . . . . . 0.653 ' N ' ' CE3' ' A' ' 2' ' ' TRP . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.283 0 N-CA-C 110.315 -0.254 . . . . 0.0 110.315 . . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' B' B ' 32' ' ' TRP . . . . . 0.579 ' CZ2' ' HB2' ' A' ' 3' ' ' CYS . 28.4 m95 -134.02 95.78 3.5 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.508 1.13 . . . . 0.0 108.037 179.976 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' B' B ' 33' ' ' CYS . . . . . 0.463 ' HB2' ' CG1' ' A' ' 4' ' ' VAL . 1.7 m -89.73 155.79 18.97 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.473 1.108 . . . . 0.0 108.279 -179.964 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' B' B ' 34' ' ' VAL . . . . . 0.563 HG23 ' CD2' ' B' ' 47' ' ' TYR . 2.1 m -150.13 137.24 13.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.507 1.13 . . . . 0.0 109.31 179.98 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' B' B ' 35' ' ' TYR . . . . . . . . . . . . . 4.6 t80 -143.37 103.91 4.18 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.527 1.142 . . . . 0.0 111.011 -179.976 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' B' B ' 36' ' ' ALA . . . . . 0.45 ' CB ' ' O ' ' A' ' 7' ' ' TYR . . . -129.06 160.07 33.94 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.464 1.102 . . . . 0.0 109.297 -179.987 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' B' B ' 37' ' ' TYR . . . . . 0.576 ' CE2' ' HD3' ' B' ' 46' ' ' ARG . 6.7 t80 -150.35 73.44 1.14 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.491 1.119 . . . . 0.0 111.038 179.997 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' B' B ' 38' ' ' VAL . . . . . 0.4 ' HA ' ' O ' ' A' ' 9' ' ' ARG . 60.3 t -94.01 147.66 5.43 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.491 1.119 . . . . 0.0 109.345 179.981 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' B' B ' 39' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -146.14 135.23 22.67 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.493 1.12 . . . . 0.0 110.306 -179.998 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' B' B ' 40' ' ' ILE . . . . . 0.553 ' CD1' ' NH2' ' A' ' 9' ' ' ARG . 0.2 OUTLIER -151.21 157.15 5.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.573 1.17 . . . . 0.0 109.313 -179.972 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' B' B ' 41' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER 52.59 -84.52 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.48 1.113 . . . . 0.0 110.286 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' B' B ' 42' ' ' GLY . . . . . 0.538 ' N ' ' O ' ' B' ' 40' ' ' ILE . . . -161.06 26.45 0.28 Allowed Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.495 1.122 . . . . 0.0 111.01 -179.986 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' B' B ' 43' ' ' VAL . . . . . . . . . . . . . 1.0 OUTLIER -130.45 127.79 62.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.517 0.775 . . . . 0.0 109.255 -179.992 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' B' B ' 44' ' ' LEU . . . . . 0.561 HD12 ' CE1' ' B' ' 37' ' ' TYR . 2.4 tp -100.3 112.48 24.81 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.465 1.103 . . . . 0.0 109.339 179.959 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' B' B ' 45' ' ' VAL . . . . . . . . . . . . . 2.1 t -99.37 84.61 1.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.492 1.12 . . . . 0.0 109.268 -179.955 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' B' B ' 46' ' ' ARG . . . . . 0.576 ' HD3' ' CE2' ' B' ' 37' ' ' TYR . 0.5 OUTLIER -110.92 152.25 26.97 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.478 1.111 . . . . 0.0 110.315 179.986 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' B' B ' 47' ' ' TYR . . . . . 0.563 ' CD2' HG23 ' B' ' 34' ' ' VAL . 3.4 t80 -139.59 142.95 37.08 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.482 1.114 . . . . 0.0 111.018 -179.976 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' B' B ' 48' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -150.04 85.68 1.41 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.513 1.133 . . . . 0.0 110.281 179.999 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' B' B ' 49' ' ' ARG . . . . . 0.581 ' HA ' ' NE ' ' B' ' 49' ' ' ARG . 0.0 OUTLIER -170.51 -157.89 0.15 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.46 1.1 . . . . 0.0 110.349 -179.989 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' B' B ' 50' ' ' CYS . . . . . 0.496 ' N ' ' HD3' ' B' ' 49' ' ' ARG . 1.6 m -151.49 -168.13 3.0 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.511 1.132 . . . . 0.0 108.328 179.99 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' B' B ' 51' ' ' TRP . . . . . . . . . . . . . 4.6 t90 . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.489 1.118 . . . . 0.0 108.036 179.962 . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 2' ' ' TRP . . . . . 0.641 ' CE3' ' N ' ' B' ' 31' ' ' ARG . 2.3 m95 . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 107.964 -1.125 . . . . 0.0 107.964 . . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 3' ' ' CYS . . . . . 0.56 ' HB2' ' CH2' ' B' ' 32' ' ' TRP . 10.2 m -134.15 175.92 9.05 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.484 1.115 . . . . 0.0 108.303 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 4' ' ' VAL . . . . . 0.668 HG22 ' HB3' ' A' ' 19' ' ' ARG . 0.9 OUTLIER -149.95 130.54 4.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.459 1.099 . . . . 0.0 109.302 179.993 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 1.8 m-85 -124.19 127.6 47.98 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.485 1.115 . . . . 0.0 110.972 179.977 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 6' ' ' ALA . . . . . 0.847 ' HB3' ' HB3' ' A' ' 17' ' ' TYR . . . -127.0 149.32 49.94 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.494 1.121 . . . . 0.0 109.337 179.942 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 7' ' ' TYR . . . . . 0.612 ' O ' ' HB1' ' B' ' 36' ' ' ALA . 7.1 t80 -148.89 116.18 6.13 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.48 1.113 . . . . 0.0 110.97 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 8' ' ' VAL . . . . . 0.979 HG13 ' HB3' ' B' ' 37' ' ' TYR . 11.8 t -118.19 133.87 63.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.522 1.139 . . . . 0.0 109.258 -179.972 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 9' ' ' ARG . . . . . 0.611 ' HB3' HG22 ' B' ' 38' ' ' VAL . 0.2 OUTLIER -147.77 118.32 7.47 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.522 1.139 . . . . 0.0 110.268 -179.996 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 10' ' ' ILE . . . . . 0.53 HG23 ' HB3' ' B' ' 39' ' ' ARG . 1.4 mt -150.01 153.49 10.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.484 1.115 . . . . 0.0 109.355 179.925 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 2.7 mpt_? 59.51 -82.9 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.495 1.122 . . . . 0.0 110.297 -179.977 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 12' ' ' GLY . . . . . 0.457 ' N ' ' O ' ' A' ' 10' ' ' ILE . . . -161.66 26.43 0.26 Allowed Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.493 1.121 . . . . 0.0 111.009 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 96.4 t -122.4 154.59 27.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.481 0.753 . . . . 0.0 109.305 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 14' ' ' LEU . . . . . 0.526 HD12 ' N ' ' A' ' 15' ' ' VAL . 1.0 OUTLIER -139.33 111.89 7.72 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.474 1.109 . . . . 0.0 109.32 -179.984 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 15' ' ' VAL . . . . . 0.526 ' N ' HD12 ' A' ' 14' ' ' LEU . 1.7 t -113.4 94.18 2.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.551 1.157 . . . . 0.0 109.274 -179.977 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 16' ' ' ARG . . . . . 0.56 ' HG2' ' CD2' ' A' ' 7' ' ' TYR . 15.3 mtp-105 -90.0 102.7 15.4 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.518 1.136 . . . . 0.0 110.281 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 17' ' ' TYR . . . . . 0.847 ' HB3' ' HB3' ' A' ' 6' ' ' ALA . 4.5 t80 -89.81 157.17 18.04 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.536 1.148 . . . . 0.0 111.022 179.968 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 9.3 ptm180 -152.14 172.59 16.11 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.507 1.129 . . . . 0.0 110.264 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 19' ' ' ARG . . . . . 0.668 ' HB3' HG22 ' A' ' 4' ' ' VAL . 0.0 OUTLIER 179.57 152.73 0.43 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.521 1.138 . . . . 0.0 110.328 179.997 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 59.9 m -150.64 157.1 42.58 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.505 1.128 . . . . 0.0 108.291 179.983 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 21' ' ' TRP . . . . . 0.469 ' CZ2' ' CZ ' ' A' ' 19' ' ' ARG . 1.2 m-90 . . . . . 0 C--N 1.325 -0.477 0 N-CA-C 108.026 -1.101 . . . . 0.0 108.026 179.954 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' B' B ' 31' ' ' ARG . . . . . 0.641 ' N ' ' CE3' ' A' ' 2' ' ' TRP . 0.9 OUTLIER . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 110.279 -0.267 . . . . 0.0 110.279 . . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 32' ' ' TRP . . . . . 0.56 ' CH2' ' HB2' ' A' ' 3' ' ' CYS . 26.8 m95 -138.73 104.91 5.22 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.536 1.147 . . . . 0.0 107.936 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 33' ' ' CYS . . . . . . . . . . . . . 1.7 m -88.92 152.41 21.74 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.511 1.132 . . . . 0.0 108.3 179.976 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' B' B ' 34' ' ' VAL . . . . . 0.558 ' CG2' ' CE1' ' B' ' 47' ' ' TYR . 2.9 m -150.46 121.87 1.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.479 1.112 . . . . 0.0 109.333 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 35' ' ' TYR . . . . . 0.448 ' O ' ' HA ' ' A' ' 6' ' ' ALA . 3.6 t80 -145.23 115.66 7.6 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.496 1.123 . . . . 0.0 110.982 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 36' ' ' ALA . . . . . 0.612 ' HB1' ' O ' ' A' ' 7' ' ' TYR . . . -133.87 162.14 32.84 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.529 1.143 . . . . 0.0 109.322 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 37' ' ' TYR . . . . . 0.979 ' HB3' HG13 ' A' ' 8' ' ' VAL . 17.9 t80 -148.87 80.19 1.43 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.545 1.153 . . . . 0.0 110.995 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 38' ' ' VAL . . . . . 0.611 HG22 ' HB3' ' A' ' 9' ' ' ARG . 95.8 t -99.07 140.31 18.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.475 1.109 . . . . 0.0 109.32 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 39' ' ' ARG . . . . . 0.53 ' HB3' HG23 ' A' ' 10' ' ' ILE . 1.5 ttp180 -142.54 135.69 28.54 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.49 1.119 . . . . 0.0 110.301 -179.977 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 40' ' ' ILE . . . . . 0.549 ' CD1' ' NH2' ' A' ' 9' ' ' ARG . 0.2 OUTLIER -150.12 159.07 5.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.461 1.1 . . . . 0.0 109.306 -179.977 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' B' B ' 41' ' ' ARG . . . . . 0.424 ' N ' ' CG2' ' B' ' 40' ' ' ILE . 13.9 mmm180 54.38 -83.95 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.447 1.092 . . . . 0.0 110.291 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 42' ' ' GLY . . . . . 0.515 ' N ' ' O ' ' B' ' 40' ' ' ILE . . . -163.41 27.21 0.22 Allowed Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.486 1.116 . . . . 0.0 111.019 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 43' ' ' VAL . . . . . . . . . . . . . 0.9 OUTLIER -132.28 124.9 53.13 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.493 0.76 . . . . 0.0 109.329 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 44' ' ' LEU . . . . . 0.802 HD11 ' HG2' ' B' ' 46' ' ' ARG . 2.9 tp -100.35 116.44 32.33 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.47 1.106 . . . . 0.0 109.293 -179.98 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 45' ' ' VAL . . . . . . . . . . . . . 2.6 t -99.66 102.55 13.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.514 1.134 . . . . 0.0 109.285 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' B' B ' 46' ' ' ARG . . . . . 0.802 ' HG2' HD11 ' B' ' 44' ' ' LEU . 11.7 mtm180 -105.42 147.6 28.06 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.511 1.132 . . . . 0.0 110.259 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 47' ' ' TYR . . . . . 0.558 ' CE1' ' CG2' ' B' ' 34' ' ' VAL . 2.2 t80 -139.79 135.75 33.36 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.467 1.104 . . . . 0.0 111.036 179.954 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 48' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -151.0 123.03 8.2 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.457 1.098 . . . . 0.0 110.324 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 49' ' ' ARG . . . . . 0.564 ' CD ' ' N ' ' B' ' 50' ' ' CYS . 0.0 OUTLIER -178.13 149.98 0.57 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.476 1.11 . . . . 0.0 110.235 -179.995 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' B' B ' 50' ' ' CYS . . . . . 0.564 ' N ' ' CD ' ' B' ' 49' ' ' ARG . 51.7 m -139.17 136.32 34.95 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.507 1.129 . . . . 0.0 108.285 179.964 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' B' B ' 51' ' ' TRP . . . . . 0.557 ' CE2' ' NH2' ' B' ' 49' ' ' ARG . 3.7 m-90 . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.504 1.128 . . . . 0.0 108.011 179.995 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 2' ' ' TRP . . . . . 0.495 ' CB ' ' N ' ' B' ' 31' ' ' ARG . 3.6 m95 . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 107.955 -1.128 . . . . 0.0 107.955 . . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 3' ' ' CYS . . . . . 0.409 ' HA ' ' HA ' ' A' ' 20' ' ' CYS . 92.5 m -150.26 -173.67 4.51 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.53 1.144 . . . . 0.0 108.29 -179.971 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 4' ' ' VAL . . . . . 0.703 HG22 ' HB3' ' A' ' 19' ' ' ARG . 0.8 OUTLIER -142.8 132.76 22.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.476 1.11 . . . . 0.0 109.306 179.997 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 3.1 m-85 -123.69 126.07 45.91 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.496 1.123 . . . . 0.0 111.027 179.999 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 6' ' ' ALA . . . . . 0.847 ' HB3' ' HB3' ' A' ' 17' ' ' TYR . . . -127.44 148.38 50.29 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.514 1.134 . . . . 0.0 109.321 179.978 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 7' ' ' TYR . . . . . 0.621 ' O ' ' HB1' ' B' ' 36' ' ' ALA . 5.7 t80 -149.39 117.04 6.19 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.494 1.121 . . . . 0.0 110.991 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 8' ' ' VAL . . . . . 0.922 HG13 ' HB3' ' B' ' 37' ' ' TYR . 21.5 t -117.21 134.37 61.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.474 1.108 . . . . 0.0 109.259 -179.968 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 9' ' ' ARG . . . . . 0.712 ' HB3' HG22 ' B' ' 38' ' ' VAL . 0.2 OUTLIER -146.79 117.1 7.4 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.583 1.177 . . . . 0.0 110.278 -179.989 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 10' ' ' ILE . . . . . 0.584 HD11 ' CD1' ' B' ' 37' ' ' TYR . 1.5 mt -150.32 152.61 11.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.475 1.11 . . . . 0.0 109.284 179.979 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 2.8 mpt_? 58.34 -83.56 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.451 1.094 . . . . 0.0 110.322 -179.969 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 12' ' ' GLY . . . . . 0.467 ' N ' ' O ' ' A' ' 10' ' ' ILE . . . -160.43 25.72 0.29 Allowed Glycine 0 CA--C 1.531 1.056 0 O-C-N 124.476 1.11 . . . . 0.0 110.993 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 45.0 t -120.69 154.7 24.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.568 0.805 . . . . 0.0 109.307 179.977 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 14' ' ' LEU . . . . . 0.502 HD12 ' N ' ' A' ' 15' ' ' VAL . 1.2 tp -139.5 112.52 8.07 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.533 1.146 . . . . 0.0 109.26 -179.974 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 15' ' ' VAL . . . . . 0.502 ' N ' HD12 ' A' ' 14' ' ' LEU . 1.7 t -112.66 94.01 2.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.496 1.122 . . . . 0.0 109.326 -180.0 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 16' ' ' ARG . . . . . 0.57 ' HG2' ' CD2' ' A' ' 7' ' ' TYR . 1.0 OUTLIER -91.19 100.14 13.02 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.504 1.127 . . . . 0.0 110.339 179.993 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 17' ' ' TYR . . . . . 0.847 ' HB3' ' HB3' ' A' ' 6' ' ' ALA . 4.1 t80 -89.91 158.55 17.37 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.479 1.112 . . . . 0.0 110.987 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 1.7 ptm180 -151.67 175.79 12.02 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.454 1.096 . . . . 0.0 110.322 179.977 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 19' ' ' ARG . . . . . 0.703 ' HB3' HG22 ' A' ' 4' ' ' VAL . 0.1 OUTLIER 179.78 158.71 0.72 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.496 1.123 . . . . 0.0 110.309 -179.994 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 20' ' ' CYS . . . . . 0.409 ' HA ' ' HA ' ' A' ' 3' ' ' CYS . 10.6 m -146.03 158.59 43.87 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.527 1.142 . . . . 0.0 108.244 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 21' ' ' TRP . . . . . . . . . . . . . 3.0 t90 . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.503 1.127 . . . . 0.0 108.039 179.952 . . . . . . . . 0 0 . 1 . 002 nuclear build core ' B' B ' 31' ' ' ARG . . . . . 0.501 ' CG ' ' O ' ' B' ' 51' ' ' TRP . 0.7 OUTLIER . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 110.295 -0.261 . . . . 0.0 110.295 . . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 32' ' ' TRP . . . . . . . . . . . . . 31.0 m95 -115.02 88.42 2.87 Favored 'General case' 0 C--N 1.326 -0.456 0 N-CA-C 107.986 -1.116 . . . . 0.0 107.986 179.967 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' B' B ' 33' ' ' CYS . . . . . . . . . . . . . 1.6 m -89.21 153.48 20.89 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.499 1.124 . . . . 0.0 108.276 179.994 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' B' B ' 34' ' ' VAL . . . . . 0.86 HG21 ' CZ ' ' B' ' 47' ' ' TYR . 16.8 m -150.14 119.5 0.98 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.526 1.141 . . . . 0.0 109.302 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 35' ' ' TYR . . . . . 0.436 ' O ' ' HA ' ' A' ' 6' ' ' ALA . 5.0 t80 -142.75 114.28 7.96 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.505 1.128 . . . . 0.0 111.002 179.968 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 36' ' ' ALA . . . . . 0.621 ' HB1' ' O ' ' A' ' 7' ' ' TYR . . . -134.45 159.45 41.05 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.49 1.119 . . . . 0.0 109.302 179.979 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 37' ' ' TYR . . . . . 0.922 ' HB3' HG13 ' A' ' 8' ' ' VAL . 15.4 t80 -144.79 79.65 1.6 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.491 1.119 . . . . 0.0 111.031 179.998 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 38' ' ' VAL . . . . . 0.712 HG22 ' HB3' ' A' ' 9' ' ' ARG . 97.8 t -101.6 139.8 21.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.525 1.141 . . . . 0.0 109.29 -179.982 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 39' ' ' ARG . . . . . . . . . . . . . 6.4 ttp180 -133.39 133.43 42.39 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.533 1.146 . . . . 0.0 110.293 179.966 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' B' B ' 40' ' ' ILE . . . . . 0.536 ' O ' ' N ' ' B' ' 42' ' ' GLY . 3.0 mp -137.95 163.8 29.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.518 1.137 . . . . 0.0 109.306 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 41' ' ' ARG . . . . . 0.469 ' N ' HG22 ' B' ' 40' ' ' ILE . 42.1 mmm-85 39.61 -92.04 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.48 1.113 . . . . 0.0 110.302 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 42' ' ' GLY . . . . . 0.536 ' N ' ' O ' ' B' ' 40' ' ' ILE . . . -151.02 36.69 0.88 Allowed Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.51 1.131 . . . . 0.0 110.975 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 43' ' ' VAL . . . . . . . . . . . . . 1.0 OUTLIER -139.31 126.23 24.57 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.52 0.777 . . . . 0.0 109.325 179.939 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 44' ' ' LEU . . . . . 0.604 HD11 ' HG2' ' B' ' 46' ' ' ARG . 2.5 tp -100.14 120.85 40.51 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.477 1.11 . . . . 0.0 109.283 -179.984 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 45' ' ' VAL . . . . . 0.41 ' N ' HD12 ' B' ' 44' ' ' LEU . 3.0 t -103.66 106.36 20.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.458 1.098 . . . . 0.0 109.335 179.961 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 46' ' ' ARG . . . . . 0.604 ' HG2' HD11 ' B' ' 44' ' ' LEU . 2.5 mtm180 -109.9 113.57 26.41 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.439 1.087 . . . . 0.0 110.274 -179.942 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 47' ' ' TYR . . . . . 0.86 ' CZ ' HG21 ' B' ' 34' ' ' VAL . 4.4 t80 -100.45 136.78 39.79 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.54 1.15 . . . . 0.0 111.011 -180.0 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 48' ' ' ARG . . . . . . . . . . . . . 2.9 ptt-85 -151.04 126.15 9.88 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.515 1.135 . . . . 0.0 110.32 179.993 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' B' B ' 49' ' ' ARG . . . . . 0.639 ' NH2' ' CZ2' ' B' ' 51' ' ' TRP . 0.0 OUTLIER -175.86 155.13 1.61 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.455 1.097 . . . . 0.0 110.307 -179.968 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' B' B ' 50' ' ' CYS . . . . . 0.425 ' N ' ' CD ' ' B' ' 49' ' ' ARG . 85.3 m -150.38 143.3 24.75 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.513 1.133 . . . . 0.0 108.329 179.987 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' B' B ' 51' ' ' TRP . . . . . 0.639 ' CZ2' ' NH2' ' B' ' 49' ' ' ARG . 0.5 OUTLIER . . . . . 0 C--N 1.325 -0.462 0 N-CA-C 107.983 -1.117 . . . . 0.0 107.983 -179.96 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 2' ' ' TRP . . . . . 0.612 ' CE3' ' N ' ' B' ' 31' ' ' ARG . 1.7 m95 . . . . . 0 N--CA 1.452 -0.334 0 N-CA-C 107.972 -1.121 . . . . 0.0 107.972 . . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 3' ' ' CYS . . . . . 0.573 ' HB2' ' CH2' ' B' ' 32' ' ' TRP . 1.7 m -126.18 168.43 14.06 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.472 1.107 . . . . 0.0 108.295 180.0 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 4' ' ' VAL . . . . . 0.544 HG22 ' HB3' ' A' ' 19' ' ' ARG . 1.4 m -150.31 124.8 1.62 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.515 1.135 . . . . 0.0 109.273 -179.965 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 3.8 m-85 -121.63 138.0 54.51 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.467 1.104 . . . . 0.0 111.014 179.978 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 6' ' ' ALA . . . . . 0.906 ' HB3' ' HB3' ' A' ' 17' ' ' TYR . . . -131.45 144.38 51.13 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.519 1.137 . . . . 0.0 109.317 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 7' ' ' TYR . . . . . 0.539 ' O ' ' HB1' ' B' ' 36' ' ' ALA . 0.6 OUTLIER -142.96 108.62 5.1 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.504 1.127 . . . . 0.0 111.012 179.999 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 8' ' ' VAL . . . . . 0.496 HG13 ' HB3' ' B' ' 37' ' ' TYR . 47.5 t -110.8 145.71 16.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.503 1.127 . . . . 0.0 109.282 -179.967 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 9' ' ' ARG . . . . . 0.902 ' HB3' HG22 ' B' ' 38' ' ' VAL . 9.6 ttt-85 -160.23 113.42 2.11 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.466 1.104 . . . . 0.0 110.282 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 10' ' ' ILE . . . . . 0.458 ' O ' ' N ' ' A' ' 12' ' ' GLY . 1.3 mt -143.63 151.65 16.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.53 1.144 . . . . 0.0 109.292 -179.973 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 2.1 mpt_? 57.5 -84.98 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.552 1.157 . . . . 0.0 110.297 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 12' ' ' GLY . . . . . 0.458 ' N ' ' O ' ' A' ' 10' ' ' ILE . . . -161.56 26.08 0.26 Allowed Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.476 1.11 . . . . 0.0 111.029 179.997 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 40.7 t -121.07 126.63 75.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.508 0.77 . . . . 0.0 109.276 -179.945 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 14' ' ' LEU . . . . . 0.666 HD11 ' CG ' ' A' ' 16' ' ' ARG . 0.4 OUTLIER -100.75 113.6 26.64 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.505 1.128 . . . . 0.0 109.318 179.977 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 15' ' ' VAL . . . . . 0.604 ' N ' HD12 ' A' ' 14' ' ' LEU . 2.8 t -119.99 92.54 2.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.481 1.113 . . . . 0.0 109.287 -179.96 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 16' ' ' ARG . . . . . 0.666 ' CG ' HD11 ' A' ' 14' ' ' LEU . 24.6 mtp180 -102.55 117.64 35.14 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.512 1.133 . . . . 0.0 110.258 -179.949 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 17' ' ' TYR . . . . . 0.906 ' HB3' ' HB3' ' A' ' 6' ' ' ALA . 4.2 t80 -97.92 158.16 15.69 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.556 1.16 . . . . 0.0 111.011 179.992 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 1.4 ptp180 -151.3 158.25 43.58 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.49 1.119 . . . . 0.0 110.29 -179.974 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 19' ' ' ARG . . . . . 0.544 ' HB3' HG22 ' A' ' 4' ' ' VAL . 0.0 OUTLIER 179.72 154.99 0.54 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.494 1.121 . . . . 0.0 110.32 -179.988 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 94.0 m -150.31 158.02 43.7 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.447 1.092 . . . . 0.0 108.304 -179.974 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 21' ' ' TRP . . . . . 0.541 ' CZ3' ' HD2' ' A' ' 19' ' ' ARG . 1.6 m-90 . . . . . 0 C--N 1.324 -0.509 0 O-C-N 124.51 1.131 . . . . 0.0 108.002 179.997 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' B' B ' 31' ' ' ARG . . . . . 0.612 ' N ' ' CE3' ' A' ' 2' ' ' TRP . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 110.286 -0.264 . . . . 0.0 110.286 . . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 32' ' ' TRP . . . . . 0.573 ' CH2' ' HB2' ' A' ' 3' ' ' CYS . 29.5 m95 -135.4 102.91 5.3 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.52 1.137 . . . . 0.0 107.974 -179.975 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 33' ' ' CYS . . . . . 0.418 ' HA ' ' CB ' ' B' ' 50' ' ' CYS . 1.7 m -89.46 152.54 21.41 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.474 1.109 . . . . 0.0 108.337 179.962 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 34' ' ' VAL . . . . . 0.589 HG23 ' CE1' ' B' ' 47' ' ' TYR . 33.2 m -150.4 123.86 1.44 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.488 1.117 . . . . 0.0 109.264 -179.976 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 35' ' ' TYR . . . . . 0.452 ' O ' ' HA ' ' A' ' 6' ' ' ALA . 1.7 t80 -142.53 112.53 6.99 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.52 1.138 . . . . 0.0 111.008 179.96 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 36' ' ' ALA . . . . . 0.539 ' HB1' ' O ' ' A' ' 7' ' ' TYR . . . -134.98 151.83 51.19 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.459 1.1 . . . . 0.0 109.309 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 37' ' ' TYR . . . . . 0.496 ' HB3' HG13 ' A' ' 8' ' ' VAL . 13.8 t80 -143.66 78.4 1.59 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.426 1.079 . . . . 0.0 110.989 -179.986 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 38' ' ' VAL . . . . . 0.902 HG22 ' HB3' ' A' ' 9' ' ' ARG . 95.3 t -102.36 137.59 29.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.52 1.137 . . . . 0.0 109.301 -179.99 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 39' ' ' ARG . . . . . . . . . . . . . 12.8 ttp180 -126.31 133.33 51.42 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.497 1.123 . . . . 0.0 110.308 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' B' B ' 40' ' ' ILE . . . . . 0.547 ' O ' ' N ' ' B' ' 42' ' ' GLY . 2.6 mp -138.18 161.7 31.51 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.562 1.164 . . . . 0.0 109.308 179.954 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 41' ' ' ARG . . . . . 0.414 ' N ' HG22 ' B' ' 40' ' ' ILE . 0.5 OUTLIER 39.72 -91.25 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.478 1.111 . . . . 0.0 110.284 179.993 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' B' B ' 42' ' ' GLY . . . . . 0.547 ' N ' ' O ' ' B' ' 40' ' ' ILE . . . -151.49 36.64 0.86 Allowed Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.532 1.145 . . . . 0.0 111.043 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 43' ' ' VAL . . . . . . . . . . . . . 1.1 t -139.23 129.2 31.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.477 0.751 . . . . 0.0 109.293 -179.985 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' B' B ' 44' ' ' LEU . . . . . 0.574 HD11 ' HB2' ' B' ' 46' ' ' ARG . 2.3 tp -96.31 112.6 24.29 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.534 1.146 . . . . 0.0 109.305 179.955 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 45' ' ' VAL . . . . . . . . . . . . . 2.5 t -99.33 82.82 0.97 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.473 1.108 . . . . 0.0 109.295 179.983 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' B' B ' 46' ' ' ARG . . . . . 0.574 ' HB2' HD11 ' B' ' 44' ' ' LEU . 7.6 ttp180 -105.7 152.53 23.04 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.485 1.116 . . . . 0.0 110.288 -179.987 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 47' ' ' TYR . . . . . 0.589 ' CE1' HG23 ' B' ' 34' ' ' VAL . 6.6 t80 -139.65 141.55 37.04 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.512 1.132 . . . . 0.0 110.98 179.966 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 48' ' ' ARG . . . . . 0.54 HH21 ' NH2' ' B' ' 46' ' ' ARG . 0.0 OUTLIER -150.62 103.72 3.14 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.539 1.15 . . . . 0.0 110.297 -179.984 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' B' B ' 49' ' ' ARG . . . . . 0.413 ' HD2' ' N ' ' B' ' 50' ' ' CYS . 0.6 OUTLIER 179.77 167.26 1.2 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.492 1.12 . . . . 0.0 110.294 179.999 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' B' B ' 50' ' ' CYS . . . . . 0.424 ' HA ' ' O ' ' B' ' 32' ' ' TRP . 3.0 m -141.08 131.17 24.71 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.53 1.144 . . . . 0.0 108.31 -179.988 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' B' B ' 51' ' ' TRP . . . . . 0.488 ' C ' ' CE3' ' B' ' 51' ' ' TRP . 1.0 OUTLIER . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.545 1.153 . . . . 0.0 108.026 179.977 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 2' ' ' TRP . . . . . 0.598 ' CD2' ' N ' ' B' ' 31' ' ' ARG . 3.8 m95 . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 108.03 -1.1 . . . . 0.0 108.03 . . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 3' ' ' CYS . . . . . 0.575 ' HB2' ' CZ2' ' B' ' 32' ' ' TRP . 1.8 m -129.55 171.65 12.37 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.501 1.126 . . . . 0.0 108.28 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 4' ' ' VAL . . . . . 0.584 HG22 ' HB3' ' A' ' 19' ' ' ARG . 1.7 m -150.05 121.83 1.25 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.476 1.11 . . . . 0.0 109.281 179.993 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 5' ' ' TYR . . . . . 0.403 ' O ' ' HA ' ' B' ' 34' ' ' VAL . 2.2 m-85 -115.49 130.53 56.91 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.483 1.115 . . . . 0.0 110.995 -179.99 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 6' ' ' ALA . . . . . 0.779 ' HB3' ' HB3' ' A' ' 17' ' ' TYR . . . -125.87 144.61 50.59 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.519 1.137 . . . . 0.0 109.331 -179.986 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 7' ' ' TYR . . . . . 0.572 ' O ' ' HB1' ' B' ' 36' ' ' ALA . 12.2 t80 -139.07 112.53 8.23 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.534 1.146 . . . . 0.0 111.013 -179.951 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 8' ' ' VAL . . . . . 0.473 HG13 ' HB3' ' B' ' 37' ' ' TYR . 91.6 t -109.01 140.28 28.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.467 1.105 . . . . 0.0 109.287 -179.944 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 9' ' ' ARG . . . . . 0.908 ' HB3' HG22 ' B' ' 38' ' ' VAL . 0.2 OUTLIER -151.31 110.54 3.93 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.499 1.125 . . . . 0.0 110.274 179.979 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 10' ' ' ILE . . . . . 0.456 ' O ' ' N ' ' A' ' 12' ' ' GLY . 1.2 mt -141.65 151.26 19.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.482 1.114 . . . . 0.0 109.307 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 3.7 mpt_? 57.55 -84.89 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.463 1.102 . . . . 0.0 110.261 179.94 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 12' ' ' GLY . . . . . 0.456 ' N ' ' O ' ' A' ' 10' ' ' ILE . . . -162.38 26.47 0.24 Allowed Glycine 0 CA--C 1.529 0.945 0 O-C-N 124.472 1.108 . . . . 0.0 111.055 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 40.3 t -123.7 126.33 72.66 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.466 0.745 . . . . 0.0 109.322 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 14' ' ' LEU . . . . . 0.563 HD12 ' N ' ' A' ' 15' ' ' VAL . 0.6 OUTLIER -101.1 112.59 25.1 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.504 1.128 . . . . 0.0 109.32 -179.988 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 15' ' ' VAL . . . . . 0.563 ' N ' HD12 ' A' ' 14' ' ' LEU . 1.9 t -113.17 92.96 2.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.507 1.129 . . . . 0.0 109.267 -179.944 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 16' ' ' ARG . . . . . 0.625 ' NH2' HH21 ' A' ' 18' ' ' ARG . 5.5 mtm105 -93.92 110.54 22.2 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.458 1.099 . . . . 0.0 110.249 -179.98 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 17' ' ' TYR . . . . . 0.779 ' HB3' ' HB3' ' A' ' 6' ' ' ALA . 3.8 t80 -96.1 159.15 15.11 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.534 1.146 . . . . 0.0 111.011 179.975 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 18' ' ' ARG . . . . . 0.625 HH21 ' NH2' ' A' ' 16' ' ' ARG . 0.1 OUTLIER -151.16 165.86 32.61 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.463 1.102 . . . . 0.0 110.293 179.99 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 19' ' ' ARG . . . . . 0.584 ' HB3' HG22 ' A' ' 4' ' ' VAL . 0.1 OUTLIER 179.7 155.77 0.57 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.479 1.112 . . . . 0.0 110.306 179.979 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 74.2 m -150.19 165.95 31.35 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.486 1.116 . . . . 0.0 108.318 179.975 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 21' ' ' TRP . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.494 1.122 . . . . 0.0 108.024 179.968 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' B' B ' 31' ' ' ARG . . . . . 0.598 ' N ' ' CD2' ' A' ' 2' ' ' TRP . 7.3 mmt180 . . . . . 0 N--CA 1.452 -0.342 0 N-CA-C 110.343 -0.243 . . . . 0.0 110.343 . . . . . . . . . 1 1 . 1 . 004 nuclear build core ' B' B ' 32' ' ' TRP . . . . . 0.575 ' CZ2' ' HB2' ' A' ' 3' ' ' CYS . 27.0 m95 -140.75 102.15 4.23 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.54 1.15 . . . . 0.0 108.007 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 33' ' ' CYS . . . . . . . . . . . . . 1.7 m -89.03 155.7 19.31 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.498 1.124 . . . . 0.0 108.298 179.974 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' B' B ' 34' ' ' VAL . . . . . 0.682 HG21 ' CE2' ' B' ' 47' ' ' TYR . 13.3 m -150.54 121.33 1.08 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.44 1.087 . . . . 0.0 109.337 179.977 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 35' ' ' TYR . . . . . 0.48 ' O ' ' HB1' ' A' ' 6' ' ' ALA . 13.6 t80 -138.68 113.87 9.46 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.469 1.105 . . . . 0.0 111.048 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 36' ' ' ALA . . . . . 0.572 ' HB1' ' O ' ' A' ' 7' ' ' TYR . . . -130.12 150.75 51.24 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.469 1.105 . . . . 0.0 109.347 179.982 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 37' ' ' TYR . . . . . 0.579 ' OH ' HD22 ' B' ' 44' ' ' LEU . 25.4 t80 -135.91 82.8 1.97 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.475 1.11 . . . . 0.0 110.96 -179.993 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 38' ' ' VAL . . . . . 0.908 HG22 ' HB3' ' A' ' 9' ' ' ARG . 94.2 t -102.62 140.26 21.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.453 1.096 . . . . 0.0 109.324 179.954 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 39' ' ' ARG . . . . . . . . . . . . . 1.3 ttp180 -136.22 136.92 40.31 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.561 1.163 . . . . 0.0 110.268 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' B' B ' 40' ' ' ILE . . . . . 0.534 ' O ' ' N ' ' B' ' 42' ' ' GLY . 0.6 OUTLIER -146.43 155.59 12.02 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.469 1.106 . . . . 0.0 109.294 -179.992 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' B' B ' 41' ' ' ARG . . . . . . . . . . . . . 15.3 mmm-85 51.22 -85.98 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.496 1.123 . . . . 0.0 110.33 -179.969 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' B' B ' 42' ' ' GLY . . . . . 0.534 ' N ' ' O ' ' B' ' 40' ' ' ILE . . . -159.48 29.6 0.4 Allowed Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.441 1.088 . . . . 0.0 110.976 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 43' ' ' VAL . . . . . . . . . . . . . 1.0 OUTLIER -132.43 125.76 54.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.503 0.766 . . . . 0.0 109.284 179.993 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 44' ' ' LEU . . . . . 0.73 HD11 ' HG2' ' B' ' 46' ' ' ARG . 2.2 tp -100.27 117.7 35.02 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.534 1.146 . . . . 0.0 109.311 -179.986 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 45' ' ' VAL . . . . . . . . . . . . . 2.7 t -101.63 105.83 18.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.496 1.123 . . . . 0.0 109.298 -179.971 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' B' B ' 46' ' ' ARG . . . . . 0.73 ' HG2' HD11 ' B' ' 44' ' ' LEU . 1.7 mtm105 -108.16 115.49 30.21 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.532 1.145 . . . . 0.0 110.306 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 47' ' ' TYR . . . . . 0.682 ' CE2' HG21 ' B' ' 34' ' ' VAL . 6.7 t80 -100.12 136.19 40.4 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.492 1.12 . . . . 0.0 110.994 -179.994 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 48' ' ' ARG . . . . . 0.42 ' CD ' ' O ' ' B' ' 48' ' ' ARG . 0.0 OUTLIER -149.96 119.44 6.92 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.456 1.098 . . . . 0.0 110.285 -179.99 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' B' B ' 49' ' ' ARG . . . . . 0.563 ' CD ' ' N ' ' B' ' 50' ' ' CYS . 0.0 OUTLIER -164.68 150.56 10.3 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.461 1.101 . . . . 0.0 110.324 179.997 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' B' B ' 50' ' ' CYS . . . . . 0.563 ' N ' ' CD ' ' B' ' 49' ' ' ARG . 58.7 m -144.48 136.55 26.16 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.486 1.116 . . . . 0.0 108.292 -179.987 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' B' B ' 51' ' ' TRP . . . . . 0.436 ' CE3' ' O ' ' B' ' 51' ' ' TRP . 2.2 t90 . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.514 1.134 . . . . 0.0 108.003 179.965 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 2' ' ' TRP . . . . . 0.488 ' CE3' ' N ' ' A' ' 2' ' ' TRP . 0.8 OUTLIER . . . . . 0 N--CA 1.454 -0.262 0 N-CA-C 107.981 -1.118 . . . . 0.0 107.981 . . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 3' ' ' CYS . . . . . 0.57 ' HB2' ' CZ2' ' B' ' 32' ' ' TRP . 1.7 m -106.44 168.44 9.16 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.562 1.163 . . . . 0.0 108.27 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 4' ' ' VAL . . . . . 0.508 ' CG2' ' O ' ' A' ' 4' ' ' VAL . 0.9 OUTLIER -147.37 115.09 1.07 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.491 1.12 . . . . 0.0 109.327 179.956 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 5' ' ' TYR . . . . . 0.412 ' O ' ' HA ' ' B' ' 34' ' ' VAL . 3.1 m-30 -99.27 118.09 35.18 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.509 1.131 . . . . 0.0 111.0 -179.978 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 6' ' ' ALA . . . . . 0.682 ' HB3' ' HB3' ' A' ' 17' ' ' TYR . . . -116.46 146.79 42.29 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.497 1.123 . . . . 0.0 109.294 -179.999 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 7' ' ' TYR . . . . . 0.57 ' CD2' ' HG2' ' A' ' 16' ' ' ARG . 25.0 t80 -148.03 105.73 3.69 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.497 1.123 . . . . 0.0 111.008 179.975 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 8' ' ' VAL . . . . . 0.518 HG13 ' HB3' ' B' ' 37' ' ' TYR . 92.4 t -104.6 143.86 15.47 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.554 1.159 . . . . 0.0 109.29 179.995 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 9' ' ' ARG . . . . . 0.765 ' HB3' HG22 ' B' ' 38' ' ' VAL . 0.1 OUTLIER -155.74 107.69 2.6 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.524 1.14 . . . . 0.0 110.264 -179.947 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 10' ' ' ILE . . . . . 0.461 ' O ' ' N ' ' A' ' 12' ' ' GLY . 0.9 OUTLIER -137.08 149.36 26.15 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.514 1.134 . . . . 0.0 109.263 -179.998 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 2.8 mpt_? 58.65 -83.62 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.507 1.13 . . . . 0.0 110.294 179.951 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 12' ' ' GLY . . . . . 0.461 ' N ' ' O ' ' A' ' 10' ' ' ILE . . . -162.26 26.62 0.24 Allowed Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.527 1.142 . . . . 0.0 110.981 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 38.3 t -121.32 123.34 69.56 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.503 0.767 . . . . 0.0 109.309 179.955 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 14' ' ' LEU . . . . . 0.603 HD12 ' N ' ' A' ' 15' ' ' VAL . 0.4 OUTLIER -101.37 113.73 27.08 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.484 1.115 . . . . 0.0 109.322 -179.991 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 15' ' ' VAL . . . . . 0.603 ' N ' HD12 ' A' ' 14' ' ' LEU . 3.2 t -114.86 91.3 1.73 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.505 1.128 . . . . 0.0 109.346 179.959 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 16' ' ' ARG . . . . . 0.57 ' HG2' ' CD2' ' A' ' 7' ' ' TYR . 55.9 mtm-85 -94.53 117.3 29.91 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.509 1.131 . . . . 0.0 110.273 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 17' ' ' TYR . . . . . 0.682 ' HB3' ' HB3' ' A' ' 6' ' ' ALA . 4.4 t80 -111.04 157.51 19.88 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.464 1.103 . . . . 0.0 111.034 179.919 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -152.91 87.15 1.27 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.448 1.093 . . . . 0.0 110.292 179.974 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -93.54 152.25 19.16 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.479 1.112 . . . . 0.0 110.279 -179.997 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 74.2 m -151.08 140.5 21.46 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.478 1.111 . . . . 0.0 108.283 179.968 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 21' ' ' TRP . . . . . 0.408 ' CZ3' ' CD1' ' A' ' 2' ' ' TRP . 10.1 p-90 . . . . . 0 C--N 1.326 -0.448 0 O-C-N 124.479 1.112 . . . . 0.0 108.004 179.982 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' B' B ' 31' ' ' ARG . . . . . . . . . . . . . 1.7 tpp180 . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 110.26 -0.274 . . . . 0.0 110.26 . . . . . . . . . 0 0 . 1 . 005 nuclear build core ' B' B ' 32' ' ' TRP . . . . . 0.57 ' CZ2' ' HB2' ' A' ' 3' ' ' CYS . 19.8 m95 -146.62 99.96 3.28 Favored 'General case' 0 C--N 1.325 -0.464 0 N-CA-C 107.963 -1.125 . . . . 0.0 107.963 -179.972 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 33' ' ' CYS . . . . . 0.412 ' O ' ' HA ' ' A' ' 4' ' ' VAL . 1.7 m -89.42 161.82 16.09 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.488 1.118 . . . . 0.0 108.306 179.957 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 34' ' ' VAL . . . . . 0.842 HG21 ' CZ ' ' B' ' 47' ' ' TYR . 21.9 m -150.35 119.25 0.92 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.545 1.153 . . . . 0.0 109.282 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 35' ' ' TYR . . . . . 0.441 ' O ' ' HA ' ' A' ' 6' ' ' ALA . 2.4 t80 -132.03 109.29 9.92 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.493 1.121 . . . . 0.0 110.971 -179.975 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 36' ' ' ALA . . . . . 0.566 ' HB1' ' O ' ' A' ' 7' ' ' TYR . . . -126.42 145.73 50.35 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.546 1.153 . . . . 0.0 109.319 -179.978 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 37' ' ' TYR . . . . . 0.557 ' OH ' HD22 ' B' ' 44' ' ' LEU . 20.7 t80 -131.96 80.59 1.92 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.497 1.123 . . . . 0.0 110.985 -179.99 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 38' ' ' VAL . . . . . 0.765 HG22 ' HB3' ' A' ' 9' ' ' ARG . 94.5 t -98.18 140.89 17.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.514 1.134 . . . . 0.0 109.289 179.977 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 39' ' ' ARG . . . . . 0.435 ' HB3' HG23 ' A' ' 10' ' ' ILE . 1.1 ttp180 -141.12 136.01 31.48 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.522 1.139 . . . . 0.0 110.299 179.954 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 40' ' ' ILE . . . . . 0.525 ' O ' ' N ' ' B' ' 42' ' ' GLY . 0.5 OUTLIER -149.8 156.72 6.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.499 1.125 . . . . 0.0 109.301 179.956 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' B' B ' 41' ' ' ARG . . . . . . . . . . . . . 18.3 mmm180 54.72 -83.32 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.497 1.123 . . . . 0.0 110.294 179.995 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' B' B ' 42' ' ' GLY . . . . . 0.525 ' N ' ' O ' ' B' ' 40' ' ' ILE . . . -164.08 27.69 0.21 Allowed Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.502 1.126 . . . . 0.0 111.006 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 43' ' ' VAL . . . . . . . . . . . . . 1.0 OUTLIER -131.53 127.22 59.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.519 0.776 . . . . 0.0 109.331 179.956 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 44' ' ' LEU . . . . . 0.668 HD11 ' HG2' ' B' ' 46' ' ' ARG . 2.4 tp -100.22 116.85 33.17 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.518 1.136 . . . . 0.0 109.252 -179.915 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 45' ' ' VAL . . . . . . . . . . . . . 2.4 t -101.6 104.21 16.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.502 1.126 . . . . 0.0 109.308 179.973 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' B' B ' 46' ' ' ARG . . . . . 0.668 ' HG2' HD11 ' B' ' 44' ' ' LEU . 25.5 mtm180 -103.87 118.04 35.75 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.481 1.113 . . . . 0.0 110.294 -179.985 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 47' ' ' TYR . . . . . 0.842 ' CZ ' HG21 ' B' ' 34' ' ' VAL . 5.0 t80 -97.15 136.97 36.9 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.463 1.102 . . . . 0.0 111.059 179.996 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 48' ' ' ARG . . . . . 0.476 ' C ' ' CD ' ' B' ' 48' ' ' ARG . 1.0 OUTLIER -150.34 113.32 4.81 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.49 1.119 . . . . 0.0 110.287 -179.955 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' B' B ' 49' ' ' ARG . . . . . 0.573 ' CD ' ' N ' ' B' ' 50' ' ' CYS . 0.0 OUTLIER -154.56 150.43 27.74 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.487 1.117 . . . . 0.0 110.309 179.981 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' B' B ' 50' ' ' CYS . . . . . 0.573 ' N ' ' CD ' ' B' ' 49' ' ' ARG . 56.5 m -148.95 137.27 20.97 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.461 1.101 . . . . 0.0 108.295 -179.954 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' B' B ' 51' ' ' TRP . . . . . . . . . . . . . 4.6 t90 . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.473 1.108 . . . . 0.0 108.039 179.933 . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 2' ' ' TRP . . . . . 0.657 ' CE3' ' N ' ' B' ' 31' ' ' ARG . 5.6 m95 . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 107.969 -1.123 . . . . 0.0 107.969 . . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 3' ' ' CYS . . . . . 0.563 ' HB2' ' CH2' ' B' ' 32' ' ' TRP . 11.4 m -134.88 175.52 9.49 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.53 1.144 . . . . 0.0 108.315 179.973 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 4' ' ' VAL . . . . . 0.659 HG22 ' HB3' ' A' ' 19' ' ' ARG . 0.9 OUTLIER -149.18 129.4 4.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.481 1.113 . . . . 0.0 109.294 179.956 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 1.8 m-85 -123.48 130.61 52.95 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.452 1.095 . . . . 0.0 110.989 -179.978 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 6' ' ' ALA . . . . . 0.715 ' HB3' ' HB3' ' A' ' 17' ' ' TYR . . . -126.89 144.93 50.85 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.489 1.118 . . . . 0.0 109.311 180.0 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 7' ' ' TYR . . . . . 0.834 ' CE2' HG21 ' B' ' 38' ' ' VAL . 27.8 t80 -137.24 97.54 3.51 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.51 1.131 . . . . 0.0 110.968 -179.939 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 98.3 t -100.61 140.67 18.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.455 1.097 . . . . 0.0 109.32 179.96 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 9' ' ' ARG . . . . . 0.808 ' HB3' HG22 ' B' ' 38' ' ' VAL . 5.1 ttt-85 -153.97 114.15 3.91 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.489 1.118 . . . . 0.0 110.299 -179.994 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 10' ' ' ILE . . . . . 0.447 ' O ' ' N ' ' A' ' 12' ' ' GLY . 1.3 mt -144.05 152.73 15.73 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.464 1.103 . . . . 0.0 109.261 -179.957 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 1.9 mpt_? 58.2 -84.51 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.517 1.136 . . . . 0.0 110.3 179.977 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 12' ' ' GLY . . . . . 0.447 ' N ' ' O ' ' A' ' 10' ' ' ILE . . . -163.57 27.17 0.22 Allowed Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.493 1.121 . . . . 0.0 111.027 179.987 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 41.5 t -125.64 128.49 72.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.489 0.758 . . . . 0.0 109.301 179.979 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 14' ' ' LEU . . . . . 0.587 HD12 ' N ' ' A' ' 15' ' ' VAL . 0.7 OUTLIER -100.66 113.51 26.43 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.469 1.105 . . . . 0.0 109.292 -179.978 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 15' ' ' VAL . . . . . 0.587 ' N ' HD12 ' A' ' 14' ' ' LEU . 1.6 t -112.01 92.91 2.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.442 1.089 . . . . 0.0 109.336 179.98 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 16' ' ' ARG . . . . . 0.585 ' HG3' HD11 ' A' ' 14' ' ' LEU . 37.4 mtp85 -96.07 109.99 22.31 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.513 1.133 . . . . 0.0 110.358 179.988 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 17' ' ' TYR . . . . . 0.715 ' HB3' ' HB3' ' A' ' 6' ' ' ALA . 4.2 t80 -97.08 159.44 14.91 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.489 1.118 . . . . 0.0 110.957 -179.956 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 12.5 ptt180 -151.97 173.26 15.07 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.485 1.116 . . . . 0.0 110.251 -179.998 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 19' ' ' ARG . . . . . 0.659 ' HB3' HG22 ' A' ' 4' ' ' VAL . 0.0 OUTLIER 179.56 152.51 0.42 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.524 1.14 . . . . 0.0 110.302 179.954 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 69.7 m -150.61 159.97 44.14 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.517 1.136 . . . . 0.0 108.301 -179.967 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 21' ' ' TRP . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 C--N 1.326 -0.45 0 N-CA-C 108.01 -1.108 . . . . 0.0 108.01 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' B' B ' 31' ' ' ARG . . . . . 0.657 ' N ' ' CE3' ' A' ' 2' ' ' TRP . 1.0 OUTLIER . . . . . 0 N--CA 1.453 -0.28 0 N-CA-C 110.324 -0.25 . . . . 0.0 110.324 . . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 32' ' ' TRP . . . . . 0.563 ' CH2' ' HB2' ' A' ' 3' ' ' CYS . 27.7 m95 -131.06 105.28 7.61 Favored 'General case' 0 C--N 1.325 -0.485 0 N-CA-C 107.954 -1.128 . . . . 0.0 107.954 -179.931 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 33' ' ' CYS . . . . . 0.4 ' C ' HG13 ' B' ' 34' ' ' VAL . 1.7 m -89.93 153.83 20.32 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.51 1.131 . . . . 0.0 108.259 179.991 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 34' ' ' VAL . . . . . 0.479 HG21 ' CZ ' ' B' ' 47' ' ' TYR . 11.2 m -150.59 122.69 1.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.491 1.119 . . . . 0.0 109.325 179.979 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 35' ' ' TYR . . . . . 0.451 ' O ' ' HA ' ' A' ' 6' ' ' ALA . 4.7 t80 -144.25 116.19 8.32 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.485 1.116 . . . . 0.0 110.972 -179.977 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 36' ' ' ALA . . . . . 0.496 ' HB1' ' O ' ' A' ' 7' ' ' TYR . . . -132.42 144.17 50.32 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.552 1.157 . . . . 0.0 109.297 179.958 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 37' ' ' TYR . . . . . 0.546 ' OH ' HD22 ' B' ' 44' ' ' LEU . 23.5 t80 -133.7 82.0 1.96 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.438 1.086 . . . . 0.0 110.989 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 38' ' ' VAL . . . . . 0.834 HG21 ' CE2' ' A' ' 7' ' ' TYR . 93.8 t -101.43 142.2 16.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.52 1.137 . . . . 0.0 109.285 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 39' ' ' ARG . . . . . . . . . . . . . 1.5 ttp180 -137.55 137.71 38.87 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.464 1.102 . . . . 0.0 110.314 -179.998 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' B' B ' 40' ' ' ILE . . . . . 0.539 ' O ' ' N ' ' B' ' 42' ' ' GLY . 0.6 OUTLIER -150.28 155.12 7.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.538 1.149 . . . . 0.0 109.311 -179.99 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' B' B ' 41' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER 53.43 -83.78 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.503 1.127 . . . . 0.0 110.31 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 42' ' ' GLY . . . . . 0.539 ' N ' ' O ' ' B' ' 40' ' ' ILE . . . -162.19 27.41 0.26 Allowed Glycine 0 CA--C 1.529 0.952 0 O-C-N 124.498 1.123 . . . . 0.0 111.035 179.986 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 43' ' ' VAL . . . . . . . . . . . . . 1.0 OUTLIER -131.66 128.9 61.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.443 0.731 . . . . 0.0 109.302 -179.97 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 44' ' ' LEU . . . . . 0.546 HD22 ' OH ' ' B' ' 37' ' ' TYR . 2.6 tp -100.03 113.19 25.61 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.472 1.107 . . . . 0.0 109.306 179.992 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 45' ' ' VAL . . . . . . . . . . . . . 2.2 t -89.91 96.94 6.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.527 1.142 . . . . 0.0 109.299 -179.98 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' B' B ' 46' ' ' ARG . . . . . 0.479 ' HG3' HD11 ' B' ' 44' ' ' LEU . 30.3 mtm180 -98.11 141.79 30.61 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.542 1.151 . . . . 0.0 110.277 -179.972 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 47' ' ' TYR . . . . . 0.479 ' CZ ' HG21 ' B' ' 34' ' ' VAL . 4.6 t80 -139.78 135.84 33.47 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.536 1.147 . . . . 0.0 110.989 -179.995 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 48' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -150.3 134.81 17.33 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.476 1.11 . . . . 0.0 110.261 -180.0 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 49' ' ' ARG . . . . . 0.563 ' CD ' ' N ' ' B' ' 50' ' ' CYS . 0.0 OUTLIER -175.35 149.53 1.04 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.476 1.11 . . . . 0.0 110.296 -179.997 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' B' B ' 50' ' ' CYS . . . . . 0.563 ' N ' ' CD ' ' B' ' 49' ' ' ARG . 64.1 m -150.36 138.55 20.3 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.485 1.115 . . . . 0.0 108.282 -179.966 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' B' B ' 51' ' ' TRP . . . . . 0.596 ' CE3' ' O ' ' B' ' 51' ' ' TRP . 5.6 t90 . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.554 1.159 . . . . 0.0 108.022 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 2' ' ' TRP . . . . . 0.763 ' CD1' ' CZ3' ' A' ' 21' ' ' TRP . 5.8 m95 . . . . . 0 N--CA 1.454 -0.27 0 N-CA-C 107.948 -1.13 . . . . 0.0 107.948 . . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 3' ' ' CYS . . . . . 0.573 ' HB2' ' CH2' ' B' ' 32' ' ' TRP . 1.7 m -148.78 158.36 44.1 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.489 1.118 . . . . 0.0 108.28 179.96 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 4' ' ' VAL . . . . . 0.567 HG22 ' HB3' ' A' ' 19' ' ' ARG . 2.2 m -145.1 122.79 4.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.529 1.143 . . . . 0.0 109.291 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 8.8 m-85 -113.88 142.18 46.42 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.513 1.133 . . . . 0.0 111.027 179.931 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 6' ' ' ALA . . . . . 0.951 ' HB3' ' HB3' ' A' ' 17' ' ' TYR . . . -136.94 141.05 42.64 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.456 1.098 . . . . 0.0 109.331 -179.966 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 7' ' ' TYR . . . . . 0.608 ' HE1' HD13 ' A' ' 14' ' ' LEU . 1.2 t80 -140.79 93.77 2.64 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.493 1.121 . . . . 0.0 110.974 -179.966 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 8' ' ' VAL . . . . . 0.885 HG13 ' HB3' ' B' ' 37' ' ' TYR . 2.4 t -99.7 125.2 53.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.475 1.109 . . . . 0.0 109.289 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 9' ' ' ARG . . . . . 0.438 ' C ' ' CG1' ' A' ' 10' ' ' ILE . 40.3 ttt-85 -141.28 128.27 20.68 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.481 1.113 . . . . 0.0 110.313 -179.977 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 10' ' ' ILE . . . . . 0.462 ' O ' ' N ' ' A' ' 12' ' ' GLY . 1.4 mt -150.53 153.04 10.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.488 1.118 . . . . 0.0 109.338 -179.991 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 9.1 mmt180 53.55 -88.63 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.463 1.102 . . . . 0.0 110.312 -179.946 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 12' ' ' GLY . . . . . 0.462 ' N ' ' O ' ' A' ' 10' ' ' ILE . . . -154.89 21.82 0.6 Allowed Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.445 1.091 . . . . 0.0 111.026 -179.975 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 38.8 t -112.13 123.89 68.32 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.498 0.763 . . . . 0.0 109.267 -179.972 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 14' ' ' LEU . . . . . 0.86 HD11 ' CG ' ' A' ' 16' ' ' ARG . 0.3 OUTLIER -101.11 117.86 35.84 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.507 1.129 . . . . 0.0 109.314 179.979 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 15' ' ' VAL . . . . . 0.824 ' N ' HD12 ' A' ' 14' ' ' LEU . 2.8 t -129.37 98.94 4.31 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.457 1.098 . . . . 0.0 109.318 179.978 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 16' ' ' ARG . . . . . 0.86 ' CG ' HD11 ' A' ' 14' ' ' LEU . 26.7 mtp180 -104.94 121.61 44.08 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.54 1.15 . . . . 0.0 110.353 179.985 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 17' ' ' TYR . . . . . 0.951 ' HB3' ' HB3' ' A' ' 6' ' ' ALA . 4.2 t80 -102.62 156.4 17.65 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.486 1.116 . . . . 0.0 111.007 -179.948 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -151.46 162.0 41.71 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.503 1.127 . . . . 0.0 110.306 179.981 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 19' ' ' ARG . . . . . 0.567 ' HB3' HG22 ' A' ' 4' ' ' VAL . 0.0 OUTLIER 179.88 152.92 0.47 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.503 1.127 . . . . 0.0 110.326 -179.995 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 99.1 m -150.29 157.61 43.26 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.527 1.142 . . . . 0.0 108.301 -179.953 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 21' ' ' TRP . . . . . 0.763 ' CZ3' ' CD1' ' A' ' 2' ' ' TRP . 2.6 t90 . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.512 1.133 . . . . 0.0 108.004 -179.951 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' B' B ' 31' ' ' ARG . . . . . 0.6 ' N ' ' CD2' ' A' ' 2' ' ' TRP . 0.7 OUTLIER . . . . . 0 N--CA 1.453 -0.308 0 N-CA-C 110.268 -0.271 . . . . 0.0 110.268 . . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 32' ' ' TRP . . . . . 0.573 ' CH2' ' HB2' ' A' ' 3' ' ' CYS . 31.9 m95 -130.26 152.97 49.1 Favored 'General case' 0 C--N 1.325 -0.478 0 N-CA-C 107.962 -1.125 . . . . 0.0 107.962 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 33' ' ' CYS . . . . . 0.465 ' HB2' ' CG1' ' A' ' 4' ' ' VAL . 1.6 m -148.84 152.68 36.9 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.525 1.14 . . . . 0.0 108.341 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 34' ' ' VAL . . . . . 0.907 HG21 ' CE2' ' B' ' 47' ' ' TYR . 3.2 m -150.67 120.6 0.97 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.507 1.129 . . . . 0.0 109.289 -179.966 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 35' ' ' TYR . . . . . 0.453 ' O ' ' HA ' ' A' ' 6' ' ' ALA . 3.8 t80 -141.1 106.25 4.99 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.53 1.144 . . . . 0.0 111.036 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 36' ' ' ALA . . . . . . . . . . . . . . . -127.61 156.11 42.81 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.533 1.146 . . . . 0.0 109.319 -179.971 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' B' B ' 37' ' ' TYR . . . . . 0.885 ' HB3' HG13 ' A' ' 8' ' ' VAL . 7.1 t80 -150.03 72.31 1.11 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.47 1.106 . . . . 0.0 110.973 -179.97 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 38' ' ' VAL . . . . . 0.502 HG21 ' CE2' ' A' ' 7' ' ' TYR . 61.6 t -91.89 147.1 5.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.491 1.119 . . . . 0.0 109.285 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 39' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -141.14 136.79 32.22 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.503 1.127 . . . . 0.0 110.291 -179.966 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 40' ' ' ILE . . . . . 0.538 ' O ' ' N ' ' B' ' 42' ' ' GLY . 0.7 OUTLIER -150.56 154.45 8.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.503 1.127 . . . . 0.0 109.335 179.953 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' B' B ' 41' ' ' ARG . . . . . . . . . . . . . 13.0 mmm180 53.82 -83.32 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.494 1.121 . . . . 0.0 110.303 -179.984 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' B' B ' 42' ' ' GLY . . . . . 0.538 ' N ' ' O ' ' B' ' 40' ' ' ILE . . . -163.06 27.52 0.23 Allowed Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.525 1.141 . . . . 0.0 111.008 -179.985 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 43' ' ' VAL . . . . . . . . . . . . . 1.0 OUTLIER -131.81 128.58 60.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.49 0.759 . . . . 0.0 109.314 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 44' ' ' LEU . . . . . 0.664 HD21 ' CZ ' ' B' ' 37' ' ' TYR . 1.7 tp -100.18 117.3 34.13 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.121 . . . . 0.0 109.315 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 45' ' ' VAL . . . . . 0.453 ' N ' HD12 ' B' ' 44' ' ' LEU . 2.3 t -102.36 95.83 4.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.449 1.093 . . . . 0.0 109.337 179.99 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 46' ' ' ARG . . . . . . . . . . . . . 1.1 ptm180 -109.87 150.95 27.68 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.507 1.129 . . . . 0.0 110.296 -179.998 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' B' B ' 47' ' ' TYR . . . . . 0.907 ' CE2' HG21 ' B' ' 34' ' ' VAL . 4.4 t80 -139.73 142.86 36.81 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.523 1.139 . . . . 0.0 111.027 179.978 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 48' ' ' ARG . . . . . 0.476 ' CD ' ' C ' ' B' ' 47' ' ' TYR . 0.0 OUTLIER -150.09 112.19 4.62 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.512 1.132 . . . . 0.0 110.323 -179.978 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' B' B ' 49' ' ' ARG . . . . . 0.572 ' CD ' ' N ' ' B' ' 50' ' ' CYS . 0.0 OUTLIER -161.28 150.15 16.19 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.483 1.114 . . . . 0.0 110.296 -179.961 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' B' B ' 50' ' ' CYS . . . . . 0.572 ' N ' ' CD ' ' B' ' 49' ' ' ARG . 73.3 m -147.1 141.89 26.81 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.457 1.098 . . . . 0.0 108.33 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' B' B ' 51' ' ' TRP . . . . . 0.487 ' O ' ' CG ' ' B' ' 31' ' ' ARG . 4.7 t90 . . . . . 0 C--N 1.325 -0.457 0 O-C-N 124.515 1.134 . . . . 0.0 107.972 -179.967 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 2' ' ' TRP . . . . . 0.604 ' CD2' ' N ' ' B' ' 31' ' ' ARG . 15.2 m95 . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 107.969 -1.122 . . . . 0.0 107.969 . . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 3' ' ' CYS . . . . . 0.567 ' HB2' ' CH2' ' B' ' 32' ' ' TRP . 1.8 m -131.64 171.88 12.93 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.465 1.103 . . . . 0.0 108.349 179.977 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 4' ' ' VAL . . . . . 0.548 HG22 ' HB3' ' A' ' 19' ' ' ARG . 2.0 m -150.33 119.53 0.95 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.479 1.112 . . . . 0.0 109.309 -179.974 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 2.6 m-85 -113.59 134.73 54.54 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.552 1.157 . . . . 0.0 110.991 179.981 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 6' ' ' ALA . . . . . 0.924 ' HB3' ' HB3' ' A' ' 17' ' ' TYR . . . -128.69 146.95 50.74 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.505 1.128 . . . . 0.0 109.292 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 7' ' ' TYR . . . . . 0.561 ' CD2' ' HG2' ' A' ' 16' ' ' ARG . 12.5 t80 -147.58 114.45 6.11 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.528 1.143 . . . . 0.0 111.045 179.97 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 8' ' ' VAL . . . . . 0.945 HG13 ' HB3' ' B' ' 37' ' ' TYR . 21.4 t -113.85 134.74 55.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.466 1.104 . . . . 0.0 109.303 -179.988 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 9' ' ' ARG . . . . . 0.581 ' HB3' HG22 ' B' ' 38' ' ' VAL . 0.2 OUTLIER -148.54 112.32 5.1 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.527 1.142 . . . . 0.0 110.266 -179.965 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 10' ' ' ILE . . . . . 0.991 HG23 ' HB3' ' B' ' 39' ' ' ARG . 1.4 mt -145.14 154.23 14.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.562 1.164 . . . . 0.0 109.287 179.984 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 4.2 mpt_? 57.43 -84.97 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.533 1.145 . . . . 0.0 110.287 179.979 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 12' ' ' GLY . . . . . 0.458 ' N ' ' O ' ' A' ' 10' ' ' ILE . . . -158.59 24.59 0.36 Allowed Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.489 1.118 . . . . 0.0 111.015 179.969 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 25.2 t -119.82 154.86 22.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.493 0.761 . . . . 0.0 109.279 179.995 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 14' ' ' LEU . . . . . 0.513 HD21 ' CE2' ' A' ' 7' ' ' TYR . 1.3 tp -139.15 111.31 7.41 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.543 1.152 . . . . 0.0 109.287 179.998 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 15' ' ' VAL . . . . . 0.484 ' N ' HD12 ' A' ' 14' ' ' LEU . 1.7 t -112.13 93.88 2.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.49 1.119 . . . . 0.0 109.319 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 16' ' ' ARG . . . . . 0.561 ' HG2' ' CD2' ' A' ' 7' ' ' TYR . 10.0 mtm180 -89.74 101.89 14.58 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.481 1.113 . . . . 0.0 110.317 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 17' ' ' TYR . . . . . 0.924 ' HB3' ' HB3' ' A' ' 6' ' ' ALA . 4.0 t80 -90.19 156.98 17.95 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.496 1.122 . . . . 0.0 111.006 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 24.6 mtt180 -150.79 162.92 39.82 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.537 1.148 . . . . 0.0 110.304 179.996 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 19' ' ' ARG . . . . . 0.548 ' HB3' HG22 ' A' ' 4' ' ' VAL . 0.0 OUTLIER 179.56 156.03 0.56 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.549 1.156 . . . . 0.0 110.276 179.995 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 73.4 m -150.12 161.22 42.81 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.523 1.139 . . . . 0.0 108.282 -179.968 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 21' ' ' TRP . . . . . 0.452 ' C ' ' CE3' ' A' ' 21' ' ' TRP . 1.3 t90 . . . . . 0 C--N 1.324 -0.514 0 O-C-N 124.514 1.134 . . . . 0.0 108.008 -180.0 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' B' B ' 31' ' ' ARG . . . . . 0.604 ' N ' ' CD2' ' A' ' 2' ' ' TRP . 1.5 mtm180 . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 110.301 -0.259 . . . . 0.0 110.301 . . . . . . . . . 1 1 . 1 . 008 nuclear build core ' B' B ' 32' ' ' TRP . . . . . 0.567 ' CH2' ' HB2' ' A' ' 3' ' ' CYS . 26.5 m95 -132.72 101.34 5.24 Favored 'General case' 0 C--N 1.325 -0.467 0 N-CA-C 107.957 -1.127 . . . . 0.0 107.957 -179.97 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 33' ' ' CYS . . . . . . . . . . . . . 1.7 m -89.46 154.09 20.31 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.455 1.097 . . . . 0.0 108.276 -179.966 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' B' B ' 34' ' ' VAL . . . . . 0.653 ' CG2' ' CE2' ' B' ' 47' ' ' TYR . 24.0 m -150.26 121.74 1.19 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.497 1.123 . . . . 0.0 109.264 179.981 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 35' ' ' TYR . . . . . 0.442 ' O ' ' HA ' ' A' ' 6' ' ' ALA . 2.8 t80 -139.0 109.18 6.41 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.469 1.105 . . . . 0.0 110.996 179.974 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 36' ' ' ALA . . . . . 0.54 ' HB1' ' O ' ' A' ' 7' ' ' TYR . . . -129.32 144.99 51.45 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.528 1.142 . . . . 0.0 109.237 -179.971 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 37' ' ' TYR . . . . . 0.945 ' HB3' HG13 ' A' ' 8' ' ' VAL . 13.6 t80 -129.74 82.38 2.07 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.491 1.12 . . . . 0.0 111.002 179.968 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 38' ' ' VAL . . . . . 0.581 HG22 ' HB3' ' A' ' 9' ' ' ARG . 75.3 t -96.78 141.02 16.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.463 1.102 . . . . 0.0 109.312 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 39' ' ' ARG . . . . . 0.991 ' HB3' HG23 ' A' ' 10' ' ' ILE . 1.6 ttm-85 -150.42 125.39 9.88 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.474 1.109 . . . . 0.0 110.338 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 40' ' ' ILE . . . . . 0.501 ' O ' ' N ' ' B' ' 42' ' ' GLY . 0.3 OUTLIER -147.91 161.57 7.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.529 1.143 . . . . 0.0 109.315 -179.977 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' B' B ' 41' ' ' ARG . . . . . 0.455 ' N ' ' CG2' ' B' ' 40' ' ' ILE . 17.8 mmm180 52.45 -87.06 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.517 1.135 . . . . 0.0 110.289 -180.0 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 42' ' ' GLY . . . . . 0.501 ' N ' ' O ' ' B' ' 40' ' ' ILE . . . -158.95 24.6 0.34 Allowed Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.529 1.143 . . . . 0.0 111.022 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 43' ' ' VAL . . . . . . . . . . . . . 0.8 OUTLIER -126.13 118.34 51.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.516 0.774 . . . . 0.0 109.281 -179.965 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 44' ' ' LEU . . . . . 0.839 HD11 ' CG ' ' B' ' 46' ' ' ARG . 3.2 tp -100.91 111.61 23.86 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.46 1.1 . . . . 0.0 109.326 179.97 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 45' ' ' VAL . . . . . . . . . . . . . 1.4 t -101.33 103.52 15.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.532 1.145 . . . . 0.0 109.275 179.997 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' B' B ' 46' ' ' ARG . . . . . 0.839 ' CG ' HD11 ' B' ' 44' ' ' LEU . 63.4 mtm180 -110.38 113.07 25.44 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.444 1.09 . . . . 0.0 110.316 179.979 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 47' ' ' TYR . . . . . 0.653 ' CE2' ' CG2' ' B' ' 34' ' ' VAL . 2.9 t80 -100.37 133.59 44.57 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.527 1.142 . . . . 0.0 110.972 -179.959 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 48' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -150.76 109.37 3.82 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.458 1.099 . . . . 0.0 110.305 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 49' ' ' ARG . . . . . 0.436 ' HA ' ' NE ' ' B' ' 49' ' ' ARG . 3.4 tpp180 179.87 169.29 1.2 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 0.0 110.262 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 50' ' ' CYS . . . . . 0.435 ' HA ' ' O ' ' B' ' 32' ' ' TRP . 3.3 m -145.01 133.78 22.28 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.487 1.117 . . . . 0.0 108.298 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' B' B ' 51' ' ' TRP . . . . . . . . . . . . . 6.4 t90 . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.543 1.152 . . . . 0.0 107.979 -179.985 . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 2' ' ' TRP . . . . . 0.483 ' CE3' ' N ' ' A' ' 2' ' ' TRP . 0.8 OUTLIER . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 107.964 -1.124 . . . . 0.0 107.964 . . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 3' ' ' CYS . . . . . 0.572 ' HB2' ' CH2' ' B' ' 32' ' ' TRP . 1.8 m -118.93 169.26 10.04 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.519 1.137 . . . . 0.0 108.34 179.969 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 4' ' ' VAL . . . . . 0.569 HG22 ' HB3' ' A' ' 19' ' ' ARG . 1.7 m -150.1 123.35 1.45 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.465 1.103 . . . . 0.0 109.334 179.962 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 3.1 m-85 -117.01 131.31 56.98 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.491 1.12 . . . . 0.0 111.016 179.997 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 6' ' ' ALA . . . . . 0.849 ' HB3' ' HB3' ' A' ' 17' ' ' TYR . . . -126.25 146.82 49.84 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.501 1.126 . . . . 0.0 109.332 179.995 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 7' ' ' TYR . . . . . 0.684 ' O ' ' HB1' ' B' ' 36' ' ' ALA . 19.2 t80 -145.19 110.71 5.33 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.568 1.168 . . . . 0.0 111.029 179.985 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 54.0 t -108.72 145.02 16.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.474 1.108 . . . . 0.0 109.333 179.992 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 9' ' ' ARG . . . . . 0.467 ' HE ' HG13 ' B' ' 38' ' ' VAL . 0.2 OUTLIER -157.46 111.14 2.57 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.508 1.13 . . . . 0.0 110.347 179.986 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 10' ' ' ILE . . . . . 1.008 HG23 ' HB3' ' B' ' 39' ' ' ARG . 1.0 OUTLIER -141.63 148.86 20.5 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.52 1.138 . . . . 0.0 109.311 -179.978 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 11' ' ' ARG . . . . . 0.401 ' HD3' ' N ' ' A' ' 11' ' ' ARG . 7.1 mmt180 60.67 -80.38 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.505 1.128 . . . . 0.0 110.304 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 12' ' ' GLY . . . . . 0.468 ' N ' ' O ' ' A' ' 10' ' ' ILE . . . -166.77 28.4 0.18 Allowed Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.494 1.121 . . . . 0.0 111.05 179.996 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 39.1 t -124.71 124.77 68.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.507 0.769 . . . . 0.0 109.267 -179.975 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 14' ' ' LEU . . . . . 0.54 HD12 ' N ' ' A' ' 15' ' ' VAL . 0.6 OUTLIER -101.15 112.59 25.1 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.507 1.129 . . . . 0.0 109.305 179.986 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 15' ' ' VAL . . . . . 0.54 ' N ' HD12 ' A' ' 14' ' ' LEU . 2.4 t -112.86 91.43 1.75 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.449 1.093 . . . . 0.0 109.295 -179.991 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 16' ' ' ARG . . . . . 0.562 ' HG2' ' CD2' ' A' ' 7' ' ' TYR . 30.1 mtm-85 -92.56 113.14 25.34 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.538 1.149 . . . . 0.0 110.294 -179.973 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 17' ' ' TYR . . . . . 0.849 ' HB3' ' HB3' ' A' ' 6' ' ' ALA . 4.1 t80 -101.63 157.9 16.49 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.469 1.105 . . . . 0.0 110.99 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -150.83 164.42 36.29 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.51 1.131 . . . . 0.0 110.311 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 19' ' ' ARG . . . . . 0.569 ' HB3' HG22 ' A' ' 4' ' ' VAL . 0.0 OUTLIER 179.66 154.76 0.52 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 0.0 110.327 179.995 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 79.4 m -150.23 154.65 38.31 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.512 1.133 . . . . 0.0 108.29 -179.993 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 21' ' ' TRP . . . . . . . . . . . . . 2.1 t90 . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.505 1.128 . . . . 0.0 108.039 179.989 . . . . . . . . 0 0 . 1 . 009 nuclear build core ' B' B ' 31' ' ' ARG . . . . . 0.42 ' O ' ' HA ' ' A' ' 2' ' ' TRP . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 110.321 -0.251 . . . . 0.0 110.321 . . . . . . . . . 2 2 . 1 . 009 nuclear build core ' B' B ' 32' ' ' TRP . . . . . 0.572 ' CH2' ' HB2' ' A' ' 3' ' ' CYS . 32.3 m95 -137.29 100.83 4.36 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.51 1.132 . . . . 0.0 107.982 -179.975 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' B' B ' 33' ' ' CYS . . . . . . . . . . . . . 1.7 m -89.4 153.78 20.57 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.489 1.118 . . . . 0.0 108.295 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 34' ' ' VAL . . . . . 0.681 ' CG2' ' CE2' ' B' ' 47' ' ' TYR . 28.0 m -150.46 122.06 1.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.562 1.163 . . . . 0.0 109.293 179.958 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' B' B ' 35' ' ' TYR . . . . . 0.452 ' O ' ' HA ' ' A' ' 6' ' ' ALA . 4.1 t80 -140.37 115.97 10.14 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.487 1.117 . . . . 0.0 110.983 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' B' B ' 36' ' ' ALA . . . . . 0.684 ' HB1' ' O ' ' A' ' 7' ' ' TYR . . . -133.57 144.97 49.66 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.505 1.128 . . . . 0.0 109.285 179.984 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' B' B ' 37' ' ' TYR . . . . . 0.607 ' CD1' HD11 ' A' ' 10' ' ' ILE . 15.1 t80 -128.99 80.98 2.0 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.5 1.125 . . . . 0.0 110.962 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' B' B ' 38' ' ' VAL . . . . . 0.467 HG13 ' HE ' ' A' ' 9' ' ' ARG . 85.1 t -93.49 141.36 14.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.468 1.105 . . . . 0.0 109.304 179.99 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' B' B ' 39' ' ' ARG . . . . . 1.008 ' HB3' HG23 ' A' ' 10' ' ' ILE . 1.6 ttm-85 -150.86 124.43 9.03 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.466 1.104 . . . . 0.0 110.311 179.969 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' B' B ' 40' ' ' ILE . . . . . 0.508 ' O ' ' N ' ' B' ' 42' ' ' GLY . 0.3 OUTLIER -148.23 161.12 6.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.51 1.131 . . . . 0.0 109.32 179.982 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' B' B ' 41' ' ' ARG . . . . . 0.455 ' N ' ' CG2' ' B' ' 40' ' ' ILE . 9.5 mmm180 52.29 -86.61 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.509 1.131 . . . . 0.0 110.26 179.997 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' B' B ' 42' ' ' GLY . . . . . 0.508 ' N ' ' O ' ' B' ' 40' ' ' ILE . . . -159.51 24.54 0.31 Allowed Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.522 1.139 . . . . 0.0 110.981 -179.947 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' B' B ' 43' ' ' VAL . . . . . . . . . . . . . 0.8 OUTLIER -125.84 118.92 53.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.511 0.771 . . . . 0.0 109.332 179.975 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' B' B ' 44' ' ' LEU . . . . . 0.821 HD11 ' HG2' ' B' ' 46' ' ' ARG . 3.1 tp -101.08 111.73 24.02 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.513 1.133 . . . . 0.0 109.303 -179.977 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' B' B ' 45' ' ' VAL . . . . . . . . . . . . . 1.9 t -101.28 103.0 14.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.529 1.143 . . . . 0.0 109.303 -179.98 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 46' ' ' ARG . . . . . 0.821 ' HG2' HD11 ' B' ' 44' ' ' LEU . 63.4 mtm180 -108.92 114.57 28.44 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.479 1.112 . . . . 0.0 110.354 179.968 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' B' B ' 47' ' ' TYR . . . . . 0.681 ' CE2' ' CG2' ' B' ' 34' ' ' VAL . 3.0 t80 -100.34 134.32 43.45 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.459 1.099 . . . . 0.0 111.03 -179.991 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' B' B ' 48' ' ' ARG . . . . . . . . . . . . . 1.1 ptt-85 -150.39 111.27 4.31 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.537 1.148 . . . . 0.0 110.278 -179.994 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' B' B ' 49' ' ' ARG . . . . . 0.426 ' NE ' ' HA ' ' B' ' 49' ' ' ARG . 3.5 tpp180 179.95 168.7 1.25 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.47 1.106 . . . . 0.0 110.308 179.99 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' B' B ' 50' ' ' CYS . . . . . 0.425 ' HA ' ' O ' ' B' ' 32' ' ' TRP . 5.1 m -145.74 175.44 10.39 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.537 1.148 . . . . 0.0 108.267 -179.975 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' B' B ' 51' ' ' TRP . . . . . . . . . . . . . 5.3 m-90 . . . . . 0 C--N 1.325 -0.475 0 N-CA-C 107.989 -1.115 . . . . 0.0 107.989 179.973 . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 2' ' ' TRP . . . . . 0.469 ' CE3' ' N ' ' A' ' 2' ' ' TRP . 0.8 OUTLIER . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 108.007 -1.109 . . . . 0.0 108.007 . . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 3' ' ' CYS . . . . . 0.559 ' HB2' ' CH2' ' B' ' 32' ' ' TRP . 1.7 m -120.42 168.75 10.99 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.473 1.108 . . . . 0.0 108.304 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 4' ' ' VAL . . . . . 0.52 HG22 ' HB3' ' A' ' 19' ' ' ARG . 2.1 m -150.02 120.85 1.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.482 1.113 . . . . 0.0 109.265 -179.978 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 8.5 m-85 -115.47 132.19 56.7 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.52 1.137 . . . . 0.0 110.953 -179.986 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 6' ' ' ALA . . . . . 0.817 ' HB3' ' HB3' ' A' ' 17' ' ' TYR . . . -126.58 142.9 51.39 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.543 1.152 . . . . 0.0 109.32 179.951 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 7' ' ' TYR . . . . . 0.543 ' O ' ' HB1' ' B' ' 36' ' ' ALA . 9.1 t80 -136.1 108.49 7.35 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.501 1.126 . . . . 0.0 111.01 -179.97 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 8' ' ' VAL . . . . . 0.578 HG13 ' HB3' ' B' ' 37' ' ' TYR . 57.7 t -109.65 145.38 16.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.492 1.12 . . . . 0.0 109.299 -179.993 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 9' ' ' ARG . . . . . 0.758 ' HB3' HG22 ' B' ' 38' ' ' VAL . 0.1 OUTLIER -160.02 111.1 1.93 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.46 1.1 . . . . 0.0 110.288 179.988 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 10' ' ' ILE . . . . . 0.702 HD11 ' CD1' ' B' ' 37' ' ' TYR . 1.3 mt -150.68 153.76 9.72 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.509 1.131 . . . . 0.0 109.29 179.95 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 11' ' ' ARG . . . . . 0.575 ' HB2' ' O ' ' A' ' 10' ' ' ILE . 2.1 mpt_? 72.79 -42.9 0.55 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.486 1.116 . . . . 0.0 110.276 179.971 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 12' ' ' GLY . . . . . 0.478 ' H ' ' C ' ' A' ' 10' ' ' ILE . . . 150.81 -15.51 0.92 Allowed Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.514 1.134 . . . . 0.0 111.034 -179.973 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 44.9 t -88.85 137.09 21.89 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.521 0.777 . . . . 0.0 109.311 -179.979 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 14' ' ' LEU . . . . . 0.648 HD12 ' N ' ' A' ' 15' ' ' VAL . 0.4 OUTLIER -100.49 114.37 27.92 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.429 1.081 . . . . 0.0 109.323 -179.998 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 15' ' ' VAL . . . . . 0.648 ' N ' HD12 ' A' ' 14' ' ' LEU . 2.5 t -115.75 93.68 2.68 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.483 1.115 . . . . 0.0 109.325 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 16' ' ' ARG . . . . . 0.513 ' HD2' ' CE2' ' A' ' 7' ' ' TYR . 76.9 mtp180 -97.26 115.67 28.05 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.508 1.13 . . . . 0.0 110.295 -179.957 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 17' ' ' TYR . . . . . 0.817 ' HB3' ' HB3' ' A' ' 6' ' ' ALA . 4.1 t80 -96.55 157.79 15.73 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.458 1.099 . . . . 0.0 111.01 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 73.4 mtt180 -149.45 162.65 39.7 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.511 1.132 . . . . 0.0 110.307 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 19' ' ' ARG . . . . . 0.52 ' HB3' HG22 ' A' ' 4' ' ' VAL . 0.0 OUTLIER 179.55 155.48 0.54 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.514 1.134 . . . . 0.0 110.295 -179.956 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 94.1 m -150.23 161.68 41.94 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.558 1.161 . . . . 0.0 108.307 179.958 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 21' ' ' TRP . . . . . . . . . . . . . 1.5 t90 . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.51 1.131 . . . . 0.0 108.011 179.987 . . . . . . . . 0 0 . 1 . 010 nuclear build core ' B' B ' 31' ' ' ARG . . . . . 0.495 ' CD ' ' O ' ' B' ' 51' ' ' TRP . 10.1 tpp180 . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 110.32 -0.252 . . . . 0.0 110.32 . . . . . . . . . 1 1 . 1 . 010 nuclear build core ' B' B ' 32' ' ' TRP . . . . . 0.559 ' CH2' ' HB2' ' A' ' 3' ' ' CYS . 36.1 m95 -133.04 95.84 3.64 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.509 1.131 . . . . 0.0 108.018 179.996 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 33' ' ' CYS . . . . . . . . . . . . . 1.6 m -88.8 153.65 20.9 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.495 1.122 . . . . 0.0 108.273 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' B' B ' 34' ' ' VAL . . . . . 0.741 HG21 ' CE2' ' B' ' 47' ' ' TYR . 3.7 m -150.52 120.76 1.02 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.52 1.137 . . . . 0.0 109.292 179.963 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 35' ' ' TYR . . . . . 0.466 ' O ' ' HA ' ' A' ' 6' ' ' ALA . 6.5 t80 -138.79 114.41 9.82 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.465 1.103 . . . . 0.0 111.027 179.993 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 36' ' ' ALA . . . . . 0.543 ' HB1' ' O ' ' A' ' 7' ' ' TYR . . . -130.0 150.03 51.46 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.471 1.107 . . . . 0.0 109.343 179.961 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 37' ' ' TYR . . . . . 0.702 ' CD1' HD11 ' A' ' 10' ' ' ILE . 10.3 t80 -138.89 79.98 1.76 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.491 1.12 . . . . 0.0 111.023 -179.962 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 38' ' ' VAL . . . . . 0.758 HG22 ' HB3' ' A' ' 9' ' ' ARG . 84.8 t -101.62 140.71 19.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.136 . . . . 0.0 109.29 -179.969 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 39' ' ' ARG . . . . . 0.467 ' HB3' HG23 ' A' ' 10' ' ' ILE . 1.7 ttp85 -140.04 135.8 33.02 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.528 1.143 . . . . 0.0 110.271 179.961 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 40' ' ' ILE . . . . . 0.546 ' CD1' ' NH2' ' A' ' 9' ' ' ARG . 0.3 OUTLIER -150.27 159.33 4.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.443 1.089 . . . . 0.0 109.327 -179.999 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' B' B ' 41' ' ' ARG . . . . . 0.428 ' N ' ' CG2' ' B' ' 40' ' ' ILE . 16.8 mmm180 53.85 -84.09 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.519 1.137 . . . . 0.0 110.282 179.994 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 42' ' ' GLY . . . . . 0.527 ' N ' ' O ' ' B' ' 40' ' ' ILE . . . -163.4 27.28 0.22 Allowed Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.548 1.155 . . . . 0.0 110.987 -179.986 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 43' ' ' VAL . . . . . . . . . . . . . 0.9 OUTLIER -132.49 124.13 51.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.492 0.76 . . . . 0.0 109.294 179.997 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 44' ' ' LEU . . . . . 0.678 HD11 ' HG2' ' B' ' 46' ' ' ARG . 2.1 tp -100.47 115.58 30.42 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.552 1.157 . . . . 0.0 109.318 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 45' ' ' VAL . . . . . . . . . . . . . 2.8 t -98.96 105.95 18.14 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.508 1.13 . . . . 0.0 109.287 179.985 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' B' B ' 46' ' ' ARG . . . . . 0.678 ' HG2' HD11 ' B' ' 44' ' ' LEU . 0.6 OUTLIER -109.82 114.14 27.46 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.537 1.148 . . . . 0.0 110.269 -180.0 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' B' B ' 47' ' ' TYR . . . . . 0.741 ' CE2' HG21 ' B' ' 34' ' ' VAL . 4.3 t80 -100.4 135.81 41.25 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.542 1.151 . . . . 0.0 111.002 179.979 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 48' ' ' ARG . . . . . . . . . . . . . 5.1 tmm_? -150.24 122.03 8.12 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.509 1.131 . . . . 0.0 110.299 179.989 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' B' B ' 49' ' ' ARG . . . . . 0.56 ' CD ' ' N ' ' B' ' 50' ' ' CYS . 0.0 OUTLIER -174.43 149.73 1.36 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.547 1.155 . . . . 0.0 110.313 179.986 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' B' B ' 50' ' ' CYS . . . . . 0.56 ' N ' ' CD ' ' B' ' 49' ' ' ARG . 57.2 m -139.89 137.36 34.79 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.536 1.147 . . . . 0.0 108.273 -179.975 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' B' B ' 51' ' ' TRP . . . . . 0.495 ' O ' ' CD ' ' B' ' 31' ' ' ARG . 1.5 t90 . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.483 1.114 . . . . 0.0 108.006 179.959 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 2' ' ' TRP . . . . . 0.489 ' HB3' ' CA ' ' B' ' 31' ' ' ARG . 2.7 m95 . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 108.013 -1.106 . . . . 0.0 108.013 . . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 3' ' ' CYS . . . . . 0.425 ' HA ' ' HA ' ' A' ' 20' ' ' CYS . 82.4 m -148.55 -175.45 4.93 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.537 1.148 . . . . 0.0 108.291 179.979 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 4' ' ' VAL . . . . . 0.719 HG22 ' CB ' ' A' ' 19' ' ' ARG . 0.8 OUTLIER -142.82 129.29 17.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.505 1.128 . . . . 0.0 109.262 -179.995 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 5' ' ' TYR . . . . . 0.418 ' O ' ' HA ' ' B' ' 34' ' ' VAL . 11.3 m-85 -121.1 124.8 45.66 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.475 1.11 . . . . 0.0 111.031 179.97 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 6' ' ' ALA . . . . . 0.727 ' HB3' ' HB3' ' A' ' 17' ' ' TYR . . . -125.03 146.18 49.55 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.491 1.12 . . . . 0.0 109.311 -179.945 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 7' ' ' TYR . . . . . 0.497 ' CE2' ' HD2' ' A' ' 16' ' ' ARG . 9.6 t80 -142.66 110.73 5.98 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.48 1.113 . . . . 0.0 111.032 179.973 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 8' ' ' VAL . . . . . 0.994 HG13 ' HB3' ' B' ' 37' ' ' TYR . 4.6 t -111.9 130.22 65.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.47 1.106 . . . . 0.0 109.311 -179.961 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 9' ' ' ARG . . . . . 0.761 HH21 ' CD1' ' B' ' 40' ' ' ILE . 0.2 OUTLIER -146.19 116.68 7.54 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.469 1.105 . . . . 0.0 110.304 -179.991 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 10' ' ' ILE . . . . . 0.834 HG23 ' HB3' ' B' ' 39' ' ' ARG . 1.5 mt -150.19 153.83 9.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.503 1.127 . . . . 0.0 109.342 179.959 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER 58.89 -83.48 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.46 1.1 . . . . 0.0 110.258 -180.0 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 12' ' ' GLY . . . . . 0.46 ' N ' ' O ' ' A' ' 10' ' ' ILE . . . -161.21 26.19 0.27 Allowed Glycine 0 CA--C 1.529 0.95 0 O-C-N 124.496 1.123 . . . . 0.0 110.995 -179.979 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 57.1 t -122.49 154.97 27.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.421 0.718 . . . . 0.0 109.318 179.967 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 14' ' ' LEU . . . . . 0.499 HD12 ' N ' ' A' ' 15' ' ' VAL . 1.0 OUTLIER -139.38 111.21 7.26 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.457 1.098 . . . . 0.0 109.316 179.973 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 15' ' ' VAL . . . . . 0.499 ' N ' HD12 ' A' ' 14' ' ' LEU . 1.7 t -113.44 94.0 2.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.492 1.12 . . . . 0.0 109.294 -179.983 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 16' ' ' ARG . . . . . 0.497 ' HD2' ' CE2' ' A' ' 7' ' ' TYR . 51.3 mtp180 -90.29 102.71 15.44 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.484 1.115 . . . . 0.0 110.295 -179.977 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 17' ' ' TYR . . . . . 0.727 ' HB3' ' HB3' ' A' ' 6' ' ' ALA . 4.1 t80 -89.91 160.8 16.25 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.513 1.133 . . . . 0.0 111.01 179.979 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 3.7 ptm180 -151.76 177.32 10.52 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.498 1.124 . . . . 0.0 110.291 -179.955 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 19' ' ' ARG . . . . . 0.719 ' CB ' HG22 ' A' ' 4' ' ' VAL . 0.0 OUTLIER 179.88 157.05 0.65 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.468 1.105 . . . . 0.0 110.316 179.983 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 20' ' ' CYS . . . . . 0.425 ' HA ' ' HA ' ' A' ' 3' ' ' CYS . 35.7 m -148.05 154.93 40.9 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.462 1.101 . . . . 0.0 108.266 179.999 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 21' ' ' TRP . . . . . 0.476 ' O ' ' CD2' ' A' ' 21' ' ' TRP . 11.1 t90 . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.507 1.13 . . . . 0.0 107.968 179.975 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' B' B ' 31' ' ' ARG . . . . . 0.497 ' NE ' ' N ' ' B' ' 31' ' ' ARG . 3.7 mmp_? . . . . . 0 N--CA 1.453 -0.283 0 N-CA-C 110.329 -0.249 . . . . 0.0 110.329 . . . . . . . . . 1 1 . 1 . 011 nuclear build core ' B' B ' 32' ' ' TRP . . . . . 0.407 ' O ' ' HA ' ' B' ' 50' ' ' CYS . 26.7 m95 -114.95 83.42 1.9 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.544 1.153 . . . . 0.0 107.977 -179.934 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' B' B ' 33' ' ' CYS . . . . . . . . . . . . . 1.6 m -89.31 152.05 21.76 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.455 1.097 . . . . 0.0 108.299 -179.998 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' B' B ' 34' ' ' VAL . . . . . 0.592 HG21 ' CZ ' ' B' ' 47' ' ' TYR . 2.5 m -150.41 117.73 0.8 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.549 1.156 . . . . 0.0 109.282 -179.968 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' B' B ' 35' ' ' TYR . . . . . 0.443 ' O ' ' HA ' ' A' ' 6' ' ' ALA . 14.2 t80 -139.43 112.35 7.98 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.499 1.124 . . . . 0.0 111.047 179.968 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' B' B ' 36' ' ' ALA . . . . . 0.448 ' HB1' ' O ' ' A' ' 7' ' ' TYR . . . -130.62 143.96 51.1 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.449 1.093 . . . . 0.0 109.302 -179.962 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' B' B ' 37' ' ' TYR . . . . . 0.994 ' HB3' HG13 ' A' ' 8' ' ' VAL . 15.4 t80 -131.11 83.76 2.13 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.512 1.132 . . . . 0.0 111.004 180.0 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' B' B ' 38' ' ' VAL . . . . . 0.59 ' CG1' HD11 ' B' ' 40' ' ' ILE . 85.5 t -97.9 141.13 16.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.507 1.13 . . . . 0.0 109.298 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' B' B ' 39' ' ' ARG . . . . . 0.834 ' HB3' HG23 ' A' ' 10' ' ' ILE . 1.5 ttm-85 -150.33 122.86 8.51 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.496 1.123 . . . . 0.0 110.307 179.995 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' B' B ' 40' ' ' ILE . . . . . 0.761 ' CD1' HH21 ' A' ' 9' ' ' ARG . 3.1 mp -137.83 159.6 33.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.564 1.165 . . . . 0.0 109.275 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' B' B ' 41' ' ' ARG . . . . . . . . . . . . . 30.6 mmm-85 53.48 -86.23 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.503 1.127 . . . . 0.0 110.318 179.978 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' B' B ' 42' ' ' GLY . . . . . 0.498 ' N ' ' O ' ' B' ' 40' ' ' ILE . . . -159.7 25.13 0.31 Allowed Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.496 1.122 . . . . 0.0 110.966 -179.982 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' B' B ' 43' ' ' VAL . . . . . . . . . . . . . 0.9 OUTLIER -126.17 123.47 63.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.494 0.761 . . . . 0.0 109.277 -179.982 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' B' B ' 44' ' ' LEU . . . . . 0.805 HD11 ' HG2' ' B' ' 46' ' ' ARG . 3.2 tp -100.64 116.97 33.79 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.478 1.111 . . . . 0.0 109.333 179.958 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' B' B ' 45' ' ' VAL . . . . . . . . . . . . . 2.2 t -105.87 99.88 9.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.47 1.106 . . . . 0.0 109.285 -179.969 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' B' B ' 46' ' ' ARG . . . . . 0.805 ' HG2' HD11 ' B' ' 44' ' ' LEU . 11.9 mtm180 -100.42 147.7 25.56 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.516 1.135 . . . . 0.0 110.255 -179.963 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' B' B ' 47' ' ' TYR . . . . . 0.592 ' CZ ' HG21 ' B' ' 34' ' ' VAL . 3.9 t80 -139.66 135.94 33.77 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.481 1.113 . . . . 0.0 111.028 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' B' B ' 48' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -150.97 129.35 12.06 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.514 1.134 . . . . 0.0 110.322 179.996 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' B' B ' 49' ' ' ARG . . . . . 0.493 ' NH1' ' NE1' ' B' ' 51' ' ' TRP . 0.0 OUTLIER -174.18 154.59 2.26 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.452 1.095 . . . . 0.0 110.301 -179.987 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' B' B ' 50' ' ' CYS . . . . . 0.482 ' N ' ' HD3' ' B' ' 49' ' ' ARG . 76.2 m -149.87 140.81 22.86 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 0.0 108.318 179.959 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' B' B ' 51' ' ' TRP . . . . . 0.493 ' NE1' ' NH1' ' B' ' 49' ' ' ARG . 1.1 m-90 . . . . . 0 C--N 1.325 -0.472 0 N-CA-C 107.992 -1.114 . . . . 0.0 107.992 -179.978 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 2' ' ' TRP . . . . . 0.652 ' CE3' ' N ' ' B' ' 31' ' ' ARG . 3.6 m95 . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 107.997 -1.112 . . . . 0.0 107.997 . . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 3' ' ' CYS . . . . . 0.587 ' HB2' ' CZ2' ' B' ' 32' ' ' TRP . 1.7 m -124.46 168.8 12.57 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.555 1.159 . . . . 0.0 108.299 -179.996 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 4' ' ' VAL . . . . . 0.508 HG22 ' HB3' ' A' ' 19' ' ' ARG . 2.1 m -150.19 117.16 0.79 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.467 1.105 . . . . 0.0 109.313 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 1.9 m-85 -111.92 132.54 54.68 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.481 1.113 . . . . 0.0 111.003 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 6' ' ' ALA . . . . . 0.887 ' HB3' ' HB3' ' A' ' 17' ' ' TYR . . . -127.2 143.83 51.17 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.538 1.149 . . . . 0.0 109.265 -179.974 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 7' ' ' TYR . . . . . 0.539 ' O ' ' HB1' ' B' ' 36' ' ' ALA . 13.6 t80 -142.23 113.6 7.73 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.519 1.137 . . . . 0.0 110.958 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 8' ' ' VAL . . . . . 0.42 ' O ' ' CD1' ' A' ' 14' ' ' LEU . 53.4 t -113.23 145.66 18.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.474 1.109 . . . . 0.0 109.347 179.971 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 9' ' ' ARG . . . . . 0.799 ' HB3' HG22 ' B' ' 38' ' ' VAL . 0.1 OUTLIER -161.76 108.91 1.39 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.502 1.126 . . . . 0.0 110.305 -179.978 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 10' ' ' ILE . . . . . 0.695 HD11 ' CD1' ' B' ' 37' ' ' TYR . 0.8 OUTLIER -140.09 149.11 22.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.452 1.095 . . . . 0.0 109.327 -179.996 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 11' ' ' ARG . . . . . 0.403 ' HD3' ' N ' ' A' ' 11' ' ' ARG . 6.7 mmt180 61.65 -79.55 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.549 1.156 . . . . 0.0 110.287 -179.957 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 12' ' ' GLY . . . . . 0.457 ' N ' ' O ' ' A' ' 10' ' ' ILE . . . -167.34 28.63 0.17 Allowed Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.521 1.138 . . . . 0.0 110.992 -179.99 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 39.1 t -125.06 123.9 66.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.503 0.766 . . . . 0.0 109.324 179.986 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 14' ' ' LEU . . . . . 0.543 HD12 ' N ' ' A' ' 15' ' ' VAL . 0.6 OUTLIER -101.19 112.33 24.79 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.533 1.146 . . . . 0.0 109.284 -179.98 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 15' ' ' VAL . . . . . 0.543 ' N ' HD12 ' A' ' 14' ' ' LEU . 2.3 t -114.58 92.2 2.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.471 1.107 . . . . 0.0 109.293 -179.975 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 16' ' ' ARG . . . . . 0.437 ' HG2' ' CD2' ' A' ' 7' ' ' TYR . 33.8 mtm180 -95.17 113.87 25.6 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.511 1.132 . . . . 0.0 110.286 -179.973 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 17' ' ' TYR . . . . . 0.887 ' HB3' ' HB3' ' A' ' 6' ' ' ALA . 4.0 t80 -101.27 157.86 16.47 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.435 1.084 . . . . 0.0 110.993 180.0 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 1.7 ptt180 -151.17 161.46 42.68 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.495 1.122 . . . . 0.0 110.298 -179.995 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 19' ' ' ARG . . . . . 0.508 ' HB3' HG22 ' A' ' 4' ' ' VAL . 0.0 OUTLIER 179.72 155.72 0.57 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.479 1.112 . . . . 0.0 110.273 -179.977 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 75.0 m -150.51 147.27 27.28 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.46 1.1 . . . . 0.0 108.261 179.986 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 21' ' ' TRP . . . . . 0.563 ' CZ3' ' HB2' ' A' ' 2' ' ' TRP . 3.5 p-90 . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.49 1.119 . . . . 0.0 108.0 179.967 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' B' B ' 31' ' ' ARG . . . . . 0.652 ' N ' ' CE3' ' A' ' 2' ' ' TRP . 2.1 mtm-85 . . . . . 0 N--CA 1.452 -0.326 0 N-CA-C 110.309 -0.256 . . . . 0.0 110.309 . . . . . . . . . 1 1 . 1 . 012 nuclear build core ' B' B ' 32' ' ' TRP . . . . . 0.587 ' CZ2' ' HB2' ' A' ' 3' ' ' CYS . 25.2 m95 -129.13 101.02 5.84 Favored 'General case' 0 C--N 1.325 -0.483 0 N-CA-C 107.977 -1.12 . . . . 0.0 107.977 -179.982 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' B' B ' 33' ' ' CYS . . . . . . . . . . . . . 1.7 m -88.66 154.91 19.93 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.54 1.15 . . . . 0.0 108.337 179.952 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' B' B ' 34' ' ' VAL . . . . . 0.513 ' CG2' ' CE1' ' B' ' 47' ' ' TYR . 28.1 m -150.29 122.59 1.29 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.44 1.088 . . . . 0.0 109.272 -179.963 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' B' B ' 35' ' ' TYR . . . . . 0.51 ' CE2' ' HG2' ' B' ' 48' ' ' ARG . 5.7 t80 -139.22 109.9 6.67 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.503 1.127 . . . . 0.0 110.97 -179.979 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' B' B ' 36' ' ' ALA . . . . . 0.539 ' HB1' ' O ' ' A' ' 7' ' ' TYR . . . -127.96 147.58 50.49 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.548 1.155 . . . . 0.0 109.284 179.982 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' B' B ' 37' ' ' TYR . . . . . 0.695 ' CD1' HD11 ' A' ' 10' ' ' ILE . 8.4 t80 -134.73 76.3 1.63 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.482 1.114 . . . . 0.0 111.002 -179.977 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' B' B ' 38' ' ' VAL . . . . . 0.799 HG22 ' HB3' ' A' ' 9' ' ' ARG . 77.9 t -98.49 140.51 18.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.499 1.125 . . . . 0.0 109.301 -179.973 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' B' B ' 39' ' ' ARG . . . . . 0.584 ' HB3' HG23 ' A' ' 10' ' ' ILE . 1.9 ttp85 -143.86 135.01 25.64 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.521 1.138 . . . . 0.0 110.319 179.978 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' B' B ' 40' ' ' ILE . . . . . 0.53 ' O ' ' N ' ' B' ' 42' ' ' GLY . 0.3 OUTLIER -149.87 159.6 5.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.501 1.125 . . . . 0.0 109.266 -179.966 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' B' B ' 41' ' ' ARG . . . . . 0.437 ' N ' ' CG2' ' B' ' 40' ' ' ILE . 4.9 mmm-85 52.54 -85.27 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.503 1.127 . . . . 0.0 110.267 179.99 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' B' B ' 42' ' ' GLY . . . . . 0.53 ' N ' ' O ' ' B' ' 40' ' ' ILE . . . -161.03 26.22 0.27 Allowed Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.499 1.124 . . . . 0.0 110.929 -179.942 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' B' B ' 43' ' ' VAL . . . . . . . . . . . . . 0.9 OUTLIER -129.94 121.91 53.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.516 0.774 . . . . 0.0 109.304 179.982 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' B' B ' 44' ' ' LEU . . . . . 0.854 HD21 ' HD3' ' B' ' 46' ' ' ARG . 2.8 tp -100.61 116.0 31.5 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.491 1.12 . . . . 0.0 109.329 179.995 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' B' B ' 45' ' ' VAL . . . . . . . . . . . . . 2.4 t -101.92 108.16 23.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.527 1.142 . . . . 0.0 109.259 -179.927 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' B' B ' 46' ' ' ARG . . . . . 0.854 ' HD3' HD21 ' B' ' 44' ' ' LEU . 45.6 mtm180 -118.27 113.14 21.02 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.459 1.099 . . . . 0.0 110.317 -179.987 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' B' B ' 47' ' ' TYR . . . . . 0.513 ' CE1' ' CG2' ' B' ' 34' ' ' VAL . 2.8 t80 -100.36 138.44 37.43 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.484 1.115 . . . . 0.0 111.003 -179.961 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' B' B ' 48' ' ' ARG . . . . . 0.51 ' HG2' ' CE2' ' B' ' 35' ' ' TYR . 0.3 OUTLIER -151.0 114.73 4.94 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.463 1.102 . . . . 0.0 110.298 -179.995 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' B' B ' 49' ' ' ARG . . . . . . . . . . . . . 4.4 tpp180 -162.94 161.1 25.53 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.492 1.12 . . . . 0.0 110.261 179.971 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' B' B ' 50' ' ' CYS . . . . . 0.406 ' HA ' ' O ' ' B' ' 32' ' ' TRP . 44.4 m -151.39 137.44 18.25 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.454 1.096 . . . . 0.0 108.27 -179.971 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' B' B ' 51' ' ' TRP . . . . . 0.605 ' O ' ' CD1' ' B' ' 51' ' ' TRP . 0.4 OUTLIER . . . . . 0 C--N 1.324 -0.514 0 O-C-N 124.514 1.134 . . . . 0.0 108.032 179.97 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 2' ' ' TRP . . . . . 0.454 ' NE1' ' C ' ' A' ' 21' ' ' TRP . 9.5 p-90 . . . . . 0 N--CA 1.452 -0.343 0 N-CA-C 108.014 -1.106 . . . . 0.0 108.014 . . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 3' ' ' CYS . . . . . 0.574 ' HB2' ' CZ2' ' B' ' 32' ' ' TRP . 1.8 m -122.01 167.81 12.66 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.493 1.121 . . . . 0.0 108.316 179.973 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 4' ' ' VAL . . . . . 0.548 HG22 ' HB3' ' A' ' 19' ' ' ARG . 0.9 OUTLIER -150.11 124.6 1.66 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.489 1.118 . . . . 0.0 109.278 179.999 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 1.9 m-85 -117.45 142.88 46.61 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.497 1.123 . . . . 0.0 111.012 179.951 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 6' ' ' ALA . . . . . 0.954 ' HB3' ' HB3' ' A' ' 17' ' ' TYR . . . -139.63 141.56 37.08 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.495 1.122 . . . . 0.0 109.321 179.995 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 7' ' ' TYR . . . . . 0.544 ' O ' ' HB1' ' B' ' 36' ' ' ALA . 7.0 t80 -142.79 112.28 6.76 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.429 1.081 . . . . 0.0 111.04 179.973 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 8' ' ' VAL . . . . . 0.931 HG13 ' HB3' ' B' ' 37' ' ' TYR . 14.1 t -116.36 132.57 65.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.53 1.144 . . . . 0.0 109.297 -179.986 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 9' ' ' ARG . . . . . 0.634 ' HB3' HG22 ' B' ' 38' ' ' VAL . 0.2 OUTLIER -147.82 117.76 7.2 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.486 1.116 . . . . 0.0 110.309 179.988 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 10' ' ' ILE . . . . . 0.572 HD11 ' CD1' ' B' ' 37' ' ' TYR . 1.4 mt -150.23 153.19 10.79 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.494 1.121 . . . . 0.0 109.266 179.988 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 11' ' ' ARG . . . . . 0.402 ' N ' ' HD3' ' A' ' 11' ' ' ARG . 6.9 mmt180 61.16 -80.23 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.49 1.118 . . . . 0.0 110.298 179.986 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 12' ' ' GLY . . . . . 0.463 ' N ' ' O ' ' A' ' 10' ' ' ILE . . . -165.26 27.69 0.19 Allowed Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.506 1.129 . . . . 0.0 110.983 -179.98 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 13' ' ' VAL . . . . . 0.412 ' O ' ' HA ' ' A' ' 9' ' ' ARG . 21.5 t -124.59 154.65 32.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.494 0.761 . . . . 0.0 109.313 179.963 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 14' ' ' LEU . . . . . 0.519 HD12 ' N ' ' A' ' 15' ' ' VAL . 1.0 OUTLIER -139.36 111.52 7.47 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.539 1.149 . . . . 0.0 109.295 -179.969 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 15' ' ' VAL . . . . . 0.519 ' N ' HD12 ' A' ' 14' ' ' LEU . 1.7 t -113.2 94.11 2.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.464 1.103 . . . . 0.0 109.301 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 15.7 mtm180 -89.82 103.94 16.55 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.471 1.107 . . . . 0.0 110.289 179.998 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 17' ' ' TYR . . . . . 0.954 ' HB3' ' HB3' ' A' ' 6' ' ' ALA . 3.8 t80 -89.95 153.72 20.39 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.494 1.122 . . . . 0.0 110.98 179.991 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 10.3 ptm180 -151.83 164.5 36.93 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.473 1.108 . . . . 0.0 110.289 -179.999 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 19' ' ' ARG . . . . . 0.548 ' HB3' HG22 ' A' ' 4' ' ' VAL . 0.0 OUTLIER 179.62 149.29 0.3 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.458 1.099 . . . . 0.0 110.34 179.974 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 72.4 m -150.65 139.13 20.49 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.511 1.132 . . . . 0.0 108.306 -179.979 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 21' ' ' TRP . . . . . 0.615 ' C ' ' CE3' ' A' ' 21' ' ' TRP . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.549 1.156 . . . . 0.0 108.02 179.986 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' B' B ' 31' ' ' ARG . . . . . 0.5 ' CB ' ' C ' ' B' ' 51' ' ' TRP . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.325 0 N-CA-C 110.321 -0.251 . . . . 0.0 110.321 . . . . . . . . . 2 2 . 1 . 013 nuclear build core ' B' B ' 32' ' ' TRP . . . . . 0.574 ' CZ2' ' HB2' ' A' ' 3' ' ' CYS . 20.1 m95 -138.28 105.59 5.51 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.55 1.157 . . . . 0.0 108.006 179.976 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' B' B ' 33' ' ' CYS . . . . . . . . . . . . . 1.7 m -89.82 155.71 18.98 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.511 1.132 . . . . 0.0 108.326 179.983 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' B' B ' 34' ' ' VAL . . . . . 0.913 HG21 ' CZ ' ' B' ' 47' ' ' TYR . 13.0 m -150.49 123.24 1.32 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.494 1.121 . . . . 0.0 109.327 179.971 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' B' B ' 35' ' ' TYR . . . . . 0.458 ' O ' ' HA ' ' A' ' 6' ' ' ALA . 2.2 t80 -143.59 108.61 4.96 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.484 1.115 . . . . 0.0 110.97 -179.965 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' B' B ' 36' ' ' ALA . . . . . 0.544 ' HB1' ' O ' ' A' ' 7' ' ' TYR . . . -131.18 155.83 46.36 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.551 1.157 . . . . 0.0 109.284 -179.997 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' B' B ' 37' ' ' TYR . . . . . 0.931 ' HB3' HG13 ' A' ' 8' ' ' VAL . 16.3 t80 -144.71 79.93 1.61 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.465 1.103 . . . . 0.0 110.975 -179.991 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' B' B ' 38' ' ' VAL . . . . . 0.634 HG22 ' HB3' ' A' ' 9' ' ' ARG . 91.5 t -99.08 139.35 21.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.477 1.111 . . . . 0.0 109.309 179.976 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' B' B ' 39' ' ' ARG . . . . . 0.528 ' HB3' HG23 ' A' ' 10' ' ' ILE . 1.4 ttp180 -141.56 135.53 30.2 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.536 1.147 . . . . 0.0 110.286 -179.965 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' B' B ' 40' ' ' ILE . . . . . 0.544 ' CD1' ' NH2' ' A' ' 9' ' ' ARG . 0.3 OUTLIER -150.2 159.06 5.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.496 1.122 . . . . 0.0 109.3 179.977 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' B' B ' 41' ' ' ARG . . . . . 0.425 ' N ' ' CG2' ' B' ' 40' ' ' ILE . 6.0 mmm180 54.81 -83.53 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.477 1.111 . . . . 0.0 110.285 179.998 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' B' B ' 42' ' ' GLY . . . . . 0.517 ' N ' ' O ' ' B' ' 40' ' ' ILE . . . -164.24 27.57 0.21 Allowed Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.451 1.094 . . . . 0.0 110.98 -179.995 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' B' B ' 43' ' ' VAL . . . . . . . . . . . . . 0.9 OUTLIER -132.9 125.72 52.69 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.493 0.761 . . . . 0.0 109.308 179.986 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' B' B ' 44' ' ' LEU . . . . . 0.762 HD11 ' HG2' ' B' ' 46' ' ' ARG . 2.9 tp -100.41 116.38 32.23 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.473 1.108 . . . . 0.0 109.28 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' B' B ' 45' ' ' VAL . . . . . . . . . . . . . 2.5 t -99.39 101.25 11.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.523 1.139 . . . . 0.0 109.328 179.965 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' B' B ' 46' ' ' ARG . . . . . 0.762 ' HG2' HD11 ' B' ' 44' ' ' LEU . 2.1 mtt180 -102.95 148.48 25.62 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.519 1.137 . . . . 0.0 110.24 -179.956 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' B' B ' 47' ' ' TYR . . . . . 0.913 ' CZ ' HG21 ' B' ' 34' ' ' VAL . 3.4 t80 -139.83 134.05 31.19 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.475 1.109 . . . . 0.0 111.016 179.983 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' B' B ' 48' ' ' ARG . . . . . . . . . . . . . 2.1 ptt85 -150.8 112.42 4.46 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.448 1.092 . . . . 0.0 110.314 -179.998 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' B' B ' 49' ' ' ARG . . . . . 0.573 ' CD ' ' N ' ' B' ' 50' ' ' CYS . 0.0 OUTLIER -158.93 150.32 20.51 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.535 1.147 . . . . 0.0 110.265 179.99 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' B' B ' 50' ' ' CYS . . . . . 0.573 ' N ' ' CD ' ' B' ' 49' ' ' ARG . 61.1 m -147.57 137.73 23.02 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.47 1.107 . . . . 0.0 108.314 179.973 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' B' B ' 51' ' ' TRP . . . . . 0.521 ' O ' ' CD2' ' B' ' 51' ' ' TRP . 2.5 t90 . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 0.0 108.015 -179.96 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 2' ' ' TRP . . . . . 0.423 ' HA ' ' O ' ' B' ' 31' ' ' ARG . 1.0 OUTLIER . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 108.015 -1.106 . . . . 0.0 108.015 . . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 3' ' ' CYS . . . . . 0.41 ' C ' ' CG1' ' A' ' 4' ' ' VAL . 1.8 m -125.46 171.15 10.72 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.491 1.12 . . . . 0.0 108.282 -179.993 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 4' ' ' VAL . . . . . 0.603 HG22 ' HB3' ' A' ' 19' ' ' ARG . 1.3 m -150.01 126.4 2.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.56 1.163 . . . . 0.0 109.311 179.998 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 2.1 m-85 -119.79 140.49 50.69 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.5 1.125 . . . . 0.0 111.024 179.96 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 6' ' ' ALA . . . . . 0.955 ' HB3' ' HB3' ' A' ' 17' ' ' TYR . . . -137.74 142.92 40.96 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.538 1.149 . . . . 0.0 109.336 -179.999 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 7' ' ' TYR . . . . . 0.564 ' CD2' ' HG2' ' A' ' 16' ' ' ARG . 5.4 t80 -146.97 111.41 5.21 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.48 1.113 . . . . 0.0 111.018 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 8' ' ' VAL . . . . . 1.011 HG13 ' HB3' ' B' ' 37' ' ' TYR . 18.1 t -114.87 132.17 64.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.516 1.135 . . . . 0.0 109.28 -179.933 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 9' ' ' ARG . . . . . 0.666 HH21 HG13 ' B' ' 40' ' ' ILE . 0.6 OUTLIER -148.01 117.17 6.85 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.529 1.143 . . . . 0.0 110.323 179.999 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 10' ' ' ILE . . . . . 0.451 ' O ' ' N ' ' A' ' 12' ' ' GLY . 1.4 mt -150.2 153.53 10.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.494 1.121 . . . . 0.0 109.329 -179.987 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 1.6 mpt_? 59.85 -82.51 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.504 1.128 . . . . 0.0 110.316 -179.962 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 12' ' ' GLY . . . . . 0.451 ' N ' ' O ' ' A' ' 10' ' ' ILE . . . -161.97 26.64 0.25 Allowed Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.519 1.137 . . . . 0.0 110.968 -179.977 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 88.9 t -121.88 151.85 25.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.517 0.774 . . . . 0.0 109.304 -179.998 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 14' ' ' LEU . . . . . 0.598 HD12 ' N ' ' A' ' 15' ' ' VAL . 0.7 OUTLIER -139.41 113.55 8.84 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.548 1.155 . . . . 0.0 109.262 -179.982 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 15' ' ' VAL . . . . . 0.598 ' N ' HD12 ' A' ' 14' ' ' LEU . 1.7 t -118.03 94.12 2.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.495 1.122 . . . . 0.0 109.253 -179.982 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 16' ' ' ARG . . . . . 0.908 HH21 ' NH2' ' A' ' 18' ' ' ARG . 33.9 mtm-85 -89.78 102.93 15.62 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.49 1.118 . . . . 0.0 110.288 179.963 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 17' ' ' TYR . . . . . 0.955 ' HB3' ' HB3' ' A' ' 6' ' ' ALA . 4.0 t80 -89.9 154.24 20.02 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.479 1.112 . . . . 0.0 110.978 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 18' ' ' ARG . . . . . 0.908 ' NH2' HH21 ' A' ' 16' ' ' ARG . 23.6 mtt180 -151.23 163.79 38.06 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.55 1.156 . . . . 0.0 110.281 179.971 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 19' ' ' ARG . . . . . 0.603 ' HB3' HG22 ' A' ' 4' ' ' VAL . 0.0 OUTLIER 179.63 155.09 0.53 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.476 1.11 . . . . 0.0 110.326 -179.984 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 92.8 m -150.43 161.29 42.79 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.492 1.12 . . . . 0.0 108.267 -179.97 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 21' ' ' TRP . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.474 0 N-CA-C 107.981 -1.118 . . . . 0.0 107.981 179.977 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' B' B ' 31' ' ' ARG . . . . . 0.423 ' O ' ' HA ' ' A' ' 2' ' ' TRP . 6.0 tpp85 . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 110.291 -0.263 . . . . 0.0 110.291 . . . . . . . . . 1 1 . 1 . 014 nuclear build core ' B' B ' 32' ' ' TRP . . . . . 0.434 ' O ' ' HA ' ' B' ' 50' ' ' CYS . 33.8 m95 -137.97 98.79 3.73 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.552 1.158 . . . . 0.0 107.983 -179.986 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' B' B ' 33' ' ' CYS . . . . . . . . . . . . . 1.7 m -89.13 153.99 20.52 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.489 1.118 . . . . 0.0 108.281 179.998 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 21.2 m -150.5 126.41 1.91 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.508 1.13 . . . . 0.0 109.277 -179.967 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' B' B ' 35' ' ' TYR . . . . . 0.451 ' OH ' ' NH2' ' B' ' 46' ' ' ARG . 2.3 t80 -147.73 106.89 3.87 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.499 1.125 . . . . 0.0 110.984 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' B' B ' 36' ' ' ALA . . . . . 0.46 ' HB1' ' O ' ' A' ' 7' ' ' TYR . . . -130.9 159.28 37.88 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.502 1.127 . . . . 0.0 109.308 179.96 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' B' B ' 37' ' ' TYR . . . . . 1.011 ' HB3' HG13 ' A' ' 8' ' ' VAL . 2.6 t80 -149.18 77.94 1.37 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.474 1.108 . . . . 0.0 110.944 -179.967 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' B' B ' 38' ' ' VAL . . . . . 0.66 HG22 ' HB3' ' A' ' 9' ' ' ARG . 86.6 t -102.66 137.16 31.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.461 1.1 . . . . 0.0 109.297 179.982 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' B' B ' 39' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -137.2 135.88 37.66 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.478 1.111 . . . . 0.0 110.307 179.997 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' B' B ' 40' ' ' ILE . . . . . 0.666 HG13 HH21 ' A' ' 9' ' ' ARG . 0.2 OUTLIER -150.85 156.39 6.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.514 1.134 . . . . 0.0 109.316 179.995 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' B' B ' 41' ' ' ARG . . . . . . . . . . . . . 7.1 mmm180 52.89 -83.79 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.504 1.127 . . . . 0.0 110.327 -179.991 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' B' B ' 42' ' ' GLY . . . . . 0.544 ' N ' ' O ' ' B' ' 40' ' ' ILE . . . -162.27 27.02 0.25 Allowed Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.498 1.124 . . . . 0.0 110.986 -179.983 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' B' B ' 43' ' ' VAL . . . . . . . . . . . . . 1.0 OUTLIER -129.64 128.4 65.64 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.499 0.764 . . . . 0.0 109.275 -179.982 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' B' B ' 44' ' ' LEU . . . . . . . . . . . . . 2.4 tp -100.22 109.04 21.27 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.487 1.117 . . . . 0.0 109.34 179.929 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' B' B ' 45' ' ' VAL . . . . . . . . . . . . . 2.2 t -96.52 86.34 1.63 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.494 1.121 . . . . 0.0 109.311 -179.984 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' B' B ' 46' ' ' ARG . . . . . 0.451 ' NH2' ' OH ' ' B' ' 35' ' ' TYR . 2.2 ttm180 -115.06 149.09 38.03 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.532 1.145 . . . . 0.0 110.31 179.989 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' B' B ' 47' ' ' TYR . . . . . . . . . . . . . 1.0 OUTLIER -139.64 143.8 37.37 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.53 1.144 . . . . 0.0 111.018 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' B' B ' 48' ' ' ARG . . . . . 0.414 ' HD3' ' NH2' ' B' ' 49' ' ' ARG . 0.0 OUTLIER -150.28 116.95 5.82 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.49 1.119 . . . . 0.0 110.269 -179.991 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' B' B ' 49' ' ' ARG . . . . . 0.414 ' NE ' ' HA ' ' B' ' 49' ' ' ARG . 1.3 tpp180 179.91 168.72 1.23 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.441 1.088 . . . . 0.0 110.304 -179.999 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' B' B ' 50' ' ' CYS . . . . . 0.434 ' HA ' ' O ' ' B' ' 32' ' ' TRP . 48.9 m -147.49 137.78 23.15 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.525 1.14 . . . . 0.0 108.301 -179.991 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' B' B ' 51' ' ' TRP . . . . . 0.412 ' O ' ' HA ' ' B' ' 31' ' ' ARG . 2.5 t90 . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.488 1.117 . . . . 0.0 108.023 179.995 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 2' ' ' TRP . . . . . 0.516 ' CE2' ' HB3' ' A' ' 21' ' ' TRP . 11.9 p-90 . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 108.01 -1.108 . . . . 0.0 108.01 . . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 3' ' ' CYS . . . . . 0.566 ' HB2' ' CH2' ' B' ' 32' ' ' TRP . 1.7 m -128.81 161.39 29.9 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.509 1.13 . . . . 0.0 108.337 179.955 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 4' ' ' VAL . . . . . 0.458 ' CG1' ' HB2' ' B' ' 33' ' ' CYS . 2.2 m -148.16 118.08 1.25 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.56 1.162 . . . . 0.0 109.252 179.999 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 5' ' ' TYR . . . . . 0.416 ' O ' ' HA ' ' B' ' 34' ' ' VAL . 5.0 m-85 -99.7 159.89 14.71 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.576 1.173 . . . . 0.0 111.005 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 6' ' ' ALA . . . . . 0.931 ' HB3' ' HB3' ' A' ' 17' ' ' TYR . . . -150.37 146.81 26.94 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.524 1.14 . . . . 0.0 109.31 -179.975 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 7' ' ' TYR . . . . . 0.566 ' CD2' ' HG2' ' A' ' 16' ' ' ARG . 35.3 t80 -149.29 103.54 3.31 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.457 1.098 . . . . 0.0 110.956 -179.993 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 79.0 t -103.25 143.93 14.65 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.522 1.139 . . . . 0.0 109.297 179.973 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 9' ' ' ARG . . . . . 0.959 HH21 HD11 ' B' ' 40' ' ' ILE . 0.0 OUTLIER -154.2 110.75 3.31 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.522 1.139 . . . . 0.0 110.273 179.981 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 10' ' ' ILE . . . . . 0.472 ' O ' ' N ' ' A' ' 12' ' ' GLY . 1.0 OUTLIER -141.14 148.03 21.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.513 1.133 . . . . 0.0 109.34 179.99 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 7.3 mmt180 59.64 -81.02 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.499 1.124 . . . . 0.0 110.296 179.988 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 12' ' ' GLY . . . . . 0.472 ' N ' ' O ' ' A' ' 10' ' ' ILE . . . -165.53 27.82 0.19 Allowed Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.499 1.124 . . . . 0.0 110.98 -179.975 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 38.0 t -122.67 123.02 67.42 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.435 0.726 . . . . 0.0 109.255 -179.99 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 14' ' ' LEU . . . . . 0.582 HD12 ' N ' ' A' ' 15' ' ' VAL . 0.4 OUTLIER -101.7 113.26 26.26 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.486 1.116 . . . . 0.0 109.263 -179.991 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 15' ' ' VAL . . . . . 0.582 ' N ' HD12 ' A' ' 14' ' ' LEU . 2.9 t -112.34 91.34 1.71 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.483 1.114 . . . . 0.0 109.318 179.982 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 16' ' ' ARG . . . . . 0.566 ' HG2' ' CD2' ' A' ' 7' ' ' TYR . 38.2 mtp180 -92.25 115.79 28.39 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.552 1.157 . . . . 0.0 110.344 179.987 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 17' ' ' TYR . . . . . 0.931 ' HB3' ' HB3' ' A' ' 6' ' ' ALA . 3.5 t80 -107.66 154.62 21.19 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.437 1.085 . . . . 0.0 111.011 -179.965 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -151.69 92.68 1.78 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.532 1.145 . . . . 0.0 110.276 -179.957 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 19' ' ' ARG . . . . . 0.43 ' HD3' ' N ' ' A' ' 20' ' ' CYS . 1.6 tmt_? -100.58 152.59 20.24 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.495 1.122 . . . . 0.0 110.265 -179.979 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 20' ' ' CYS . . . . . 0.43 ' N ' ' HD3' ' A' ' 19' ' ' ARG . 97.8 m -150.53 176.09 11.29 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.501 1.125 . . . . 0.0 108.32 179.976 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 21' ' ' TRP . . . . . 0.645 ' C ' ' CE3' ' A' ' 21' ' ' TRP . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.489 0 N-CA-C 107.983 -1.117 . . . . 0.0 107.983 -179.969 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' B' B ' 31' ' ' ARG . . . . . 0.421 ' O ' ' HA ' ' A' ' 2' ' ' TRP . 0.7 OUTLIER . . . . . 0 N--CA 1.454 -0.266 0 N-CA-C 110.3 -0.259 . . . . 0.0 110.3 . . . . . . . . . 2 2 . 1 . 015 nuclear build core ' B' B ' 32' ' ' TRP . . . . . 0.566 ' CH2' ' HB2' ' A' ' 3' ' ' CYS . 33.5 m95 -137.91 151.79 48.35 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.482 1.114 . . . . 0.0 108.016 179.994 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' B' B ' 33' ' ' CYS . . . . . 0.458 ' HB2' ' CG1' ' A' ' 4' ' ' VAL . 1.7 m -149.17 156.87 42.82 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.505 1.128 . . . . 0.0 108.288 -179.969 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' B' B ' 34' ' ' VAL . . . . . 0.794 HG21 ' CE2' ' B' ' 47' ' ' TYR . 16.4 m -150.38 122.23 1.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.525 1.141 . . . . 0.0 109.313 179.986 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' B' B ' 35' ' ' TYR . . . . . 0.491 ' O ' ' HA ' ' A' ' 6' ' ' ALA . 0.9 OUTLIER -132.26 112.24 12.07 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.522 1.138 . . . . 0.0 111.029 -179.991 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' B' B ' 36' ' ' ALA . . . . . 0.479 ' HB1' ' O ' ' A' ' 7' ' ' TYR . . . -128.79 151.3 49.73 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.489 1.118 . . . . 0.0 109.293 -179.933 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' B' B ' 37' ' ' TYR . . . . . 0.52 ' OH ' HD22 ' B' ' 44' ' ' LEU . 17.4 t80 -138.53 81.96 1.88 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.511 1.132 . . . . 0.0 110.946 -179.957 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' B' B ' 38' ' ' VAL . . . . . 0.829 HG22 ' HB3' ' A' ' 9' ' ' ARG . 90.9 t -104.21 144.39 14.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.484 1.115 . . . . 0.0 109.272 -179.992 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' B' B ' 39' ' ' ARG . . . . . . . . . . . . . 5.7 ttp85 -133.25 137.61 46.15 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.53 1.144 . . . . 0.0 110.302 179.934 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' B' B ' 40' ' ' ILE . . . . . 0.959 HD11 HH21 ' A' ' 9' ' ' ARG . 1.5 mt -141.54 149.83 19.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.532 1.145 . . . . 0.0 109.293 -179.995 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' B' B ' 41' ' ' ARG . . . . . . . . . . . . . 1.9 mmm180 49.62 -88.66 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.479 1.112 . . . . 0.0 110.272 179.983 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' B' B ' 42' ' ' GLY . . . . . 0.504 ' N ' ' O ' ' B' ' 40' ' ' ILE . . . -153.76 33.78 0.75 Allowed Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.489 1.118 . . . . 0.0 110.974 -179.966 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' B' B ' 43' ' ' VAL . . . . . . . . . . . . . 1.0 OUTLIER -135.46 126.38 44.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.506 0.768 . . . . 0.0 109.288 179.993 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' B' B ' 44' ' ' LEU . . . . . 0.627 HD11 ' HG2' ' B' ' 46' ' ' ARG . 2.4 tp -99.65 120.81 40.29 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.461 1.101 . . . . 0.0 109.299 -179.961 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' B' B ' 45' ' ' VAL . . . . . 0.404 ' N ' HD12 ' B' ' 44' ' ' LEU . 2.8 t -103.86 105.66 18.81 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.49 1.119 . . . . 0.0 109.253 -179.963 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' B' B ' 46' ' ' ARG . . . . . 0.627 ' HG2' HD11 ' B' ' 44' ' ' LEU . 7.5 mtm180 -107.74 114.89 29.17 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.493 1.12 . . . . 0.0 110.264 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' B' B ' 47' ' ' TYR . . . . . 0.794 ' CE2' HG21 ' B' ' 34' ' ' VAL . 7.0 t80 -100.06 139.6 35.5 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.489 1.118 . . . . 0.0 111.013 179.964 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' B' B ' 48' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -150.41 72.03 1.08 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.467 1.105 . . . . 0.0 110.324 179.973 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' B' B ' 49' ' ' ARG . . . . . 0.571 ' HB2' ' CE1' ' B' ' 47' ' ' TYR . 0.0 OUTLIER -101.63 149.78 23.77 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.472 1.108 . . . . 0.0 110.287 -179.996 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' B' B ' 50' ' ' CYS . . . . . 0.567 ' N ' ' CD ' ' B' ' 49' ' ' ARG . 87.4 m -150.76 147.18 26.99 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.489 1.118 . . . . 0.0 108.286 -179.99 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' B' B ' 51' ' ' TRP . . . . . 0.495 ' C ' ' CE3' ' B' ' 51' ' ' TRP . 1.1 t90 . . . . . 0 C--N 1.326 -0.454 0 N-CA-C 107.979 -1.119 . . . . 0.0 107.979 179.997 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 2' ' ' TRP . . . . . 0.472 ' HB3' ' CA ' ' B' ' 31' ' ' ARG . 2.5 m95 . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 107.994 -1.113 . . . . 0.0 107.994 . . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 85.3 m -150.28 -175.21 4.99 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.56 1.162 . . . . 0.0 108.299 179.995 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 4' ' ' VAL . . . . . 0.814 HG22 ' CB ' ' A' ' 19' ' ' ARG . 0.8 OUTLIER -139.24 133.54 39.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.492 1.12 . . . . 0.0 109.315 179.979 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 5' ' ' TYR . . . . . 0.709 ' CE2' ' CZ ' ' A' ' 18' ' ' ARG . 4.6 m-85 -125.4 123.38 39.19 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.494 1.121 . . . . 0.0 110.991 179.961 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 6' ' ' ALA . . . . . 0.907 ' HB3' ' HB3' ' A' ' 17' ' ' TYR . . . -129.85 143.68 50.93 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.498 1.124 . . . . 0.0 109.289 179.984 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 7' ' ' TYR . . . . . 0.558 ' CD2' ' HD2' ' A' ' 16' ' ' ARG . 5.6 t80 -144.25 110.21 5.37 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.462 1.101 . . . . 0.0 111.015 -179.975 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 8' ' ' VAL . . . . . 0.418 ' O ' ' CD1' ' A' ' 14' ' ' LEU . 67.1 t -111.3 145.28 17.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.446 1.091 . . . . 0.0 109.269 -179.974 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 9' ' ' ARG . . . . . 0.741 ' HB3' HG22 ' B' ' 38' ' ' VAL . 0.1 OUTLIER -156.34 111.81 2.94 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.505 1.128 . . . . 0.0 110.268 -179.992 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 10' ' ' ILE . . . . . 0.597 HD11 ' CD1' ' B' ' 37' ' ' TYR . 0.8 OUTLIER -141.64 147.92 21.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.547 1.154 . . . . 0.0 109.291 -179.988 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 6.7 mmt-85 60.97 -80.82 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.477 1.111 . . . . 0.0 110.349 -179.969 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 12' ' ' GLY . . . . . 0.455 ' N ' ' O ' ' A' ' 10' ' ' ILE . . . -166.19 28.42 0.19 Allowed Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.467 1.104 . . . . 0.0 110.998 179.991 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 39.4 t -124.82 125.16 69.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.463 0.743 . . . . 0.0 109.3 -179.969 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 14' ' ' LEU . . . . . 0.545 HD12 ' N ' ' A' ' 15' ' ' VAL . 0.6 OUTLIER -101.25 112.68 25.24 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.439 1.087 . . . . 0.0 109.328 -179.981 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 15' ' ' VAL . . . . . 0.545 ' N ' HD12 ' A' ' 14' ' ' LEU . 2.3 t -111.84 92.24 2.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.475 1.109 . . . . 0.0 109.25 -179.939 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 16' ' ' ARG . . . . . 0.558 ' HD2' ' CD2' ' A' ' 7' ' ' TYR . 0.3 OUTLIER -95.51 113.81 25.5 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.555 1.159 . . . . 0.0 110.334 179.939 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 17' ' ' TYR . . . . . 0.907 ' HB3' ' HB3' ' A' ' 6' ' ' ALA . 4.4 t80 -102.17 157.04 17.17 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.52 1.138 . . . . 0.0 110.96 -179.967 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 18' ' ' ARG . . . . . 0.709 ' CZ ' ' CE2' ' A' ' 5' ' ' TYR . 11.8 mmm-85 -149.84 177.09 10.14 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.542 1.151 . . . . 0.0 110.292 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 19' ' ' ARG . . . . . 0.814 ' CB ' HG22 ' A' ' 4' ' ' VAL . 0.2 OUTLIER -179.92 158.68 0.77 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.541 1.151 . . . . 0.0 110.259 179.995 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 6.5 m -150.8 154.3 37.04 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.466 1.104 . . . . 0.0 108.296 179.977 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 21' ' ' TRP . . . . . . . . . . . . . 5.6 t90 . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.475 1.109 . . . . 0.0 108.028 179.983 . . . . . . . . 0 0 . 1 . 016 nuclear build core ' B' B ' 31' ' ' ARG . . . . . 0.472 ' CA ' ' HB3' ' A' ' 2' ' ' TRP . 0.7 OUTLIER . . . . . 0 N--CA 1.453 -0.28 0 N-CA-C 110.31 -0.255 . . . . 0.0 110.31 . . . . . . . . . 2 2 . 1 . 016 nuclear build core ' B' B ' 32' ' ' TRP . . . . . 0.421 ' HB3' ' CD1' ' B' ' 51' ' ' TRP . 30.4 m95 -116.28 87.91 2.78 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.539 1.149 . . . . 0.0 108.008 179.967 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' B' B ' 33' ' ' CYS . . . . . 0.459 ' HA ' ' CB ' ' B' ' 50' ' ' CYS . 1.6 m -89.39 151.62 21.95 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.508 1.13 . . . . 0.0 108.3 -179.997 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' B' B ' 34' ' ' VAL . . . . . 0.434 HG23 ' O ' ' B' ' 34' ' ' VAL . 2.4 m -150.3 117.51 0.8 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.485 1.116 . . . . 0.0 109.32 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' B' B ' 35' ' ' TYR . . . . . 0.465 ' O ' ' HA ' ' A' ' 6' ' ' ALA . 0.4 OUTLIER -143.31 120.35 11.39 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.477 1.11 . . . . 0.0 111.008 -179.982 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' B' B ' 36' ' ' ALA . . . . . 0.541 ' HB1' ' O ' ' A' ' 7' ' ' TYR . . . -137.32 150.9 48.08 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.471 1.107 . . . . 0.0 109.335 179.958 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' B' B ' 37' ' ' TYR . . . . . 0.597 ' CD1' HD11 ' A' ' 10' ' ' ILE . 17.1 t80 -141.11 78.67 1.66 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.434 1.084 . . . . 0.0 111.032 -179.956 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' B' B ' 38' ' ' VAL . . . . . 0.741 HG22 ' HB3' ' A' ' 9' ' ' ARG . 88.4 t -98.33 141.36 16.37 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.524 1.14 . . . . 0.0 109.322 -179.99 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' B' B ' 39' ' ' ARG . . . . . . . . . . . . . 1.1 ttt180 -139.94 136.11 33.49 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.469 1.106 . . . . 0.0 110.263 -179.98 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' B' B ' 40' ' ' ILE . . . . . 0.55 ' O ' ' N ' ' B' ' 42' ' ' GLY . 0.1 OUTLIER -150.77 158.44 5.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.498 1.124 . . . . 0.0 109.283 179.993 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' B' B ' 41' ' ' ARG . . . . . 0.409 ' N ' ' CG2' ' B' ' 40' ' ' ILE . 5.8 mmp_? 51.08 -85.3 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.492 1.12 . . . . 0.0 110.303 179.999 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' B' B ' 42' ' ' GLY . . . . . 0.55 ' N ' ' O ' ' B' ' 40' ' ' ILE . . . -160.69 28.03 0.31 Allowed Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.519 1.137 . . . . 0.0 111.011 -179.988 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' B' B ' 43' ' ' VAL . . . . . . . . . . . . . 0.9 OUTLIER -130.53 124.57 57.43 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.438 0.728 . . . . 0.0 109.326 179.999 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' B' B ' 44' ' ' LEU . . . . . . . . . . . . . 1.8 tp -100.55 113.73 26.77 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.523 1.139 . . . . 0.0 109.29 -179.968 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' B' B ' 45' ' ' VAL . . . . . . . . . . . . . 2.1 t -103.78 93.58 2.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.486 1.116 . . . . 0.0 109.308 179.985 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' B' B ' 46' ' ' ARG . . . . . 0.557 ' HD2' ' CE2' ' B' ' 37' ' ' TYR . 6.9 ptm180 -111.53 152.13 27.87 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.508 1.13 . . . . 0.0 110.319 179.995 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' B' B ' 47' ' ' TYR . . . . . 0.434 ' O ' ' HA ' ' B' ' 35' ' ' TYR . 4.5 t80 -139.74 144.52 37.51 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.489 1.118 . . . . 0.0 110.99 -179.974 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' B' B ' 48' ' ' ARG . . . . . . . . . . . . . 1.9 ptt85 -151.26 111.54 4.14 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.525 1.14 . . . . 0.0 110.3 -179.978 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' B' B ' 49' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 179.8 163.46 1.03 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.468 1.105 . . . . 0.0 110.257 179.997 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' B' B ' 50' ' ' CYS . . . . . 0.459 ' CB ' ' HA ' ' B' ' 33' ' ' CYS . 3.4 m -146.54 161.57 40.2 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.464 1.102 . . . . 0.0 108.316 179.99 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' B' B ' 51' ' ' TRP . . . . . 0.421 ' CD1' ' HB3' ' B' ' 32' ' ' TRP . 3.1 m95 . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.538 1.149 . . . . 0.0 107.97 -179.974 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 2' ' ' TRP . . . . . 0.598 ' CE3' ' N ' ' B' ' 31' ' ' ARG . 2.7 m95 . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 107.974 -1.121 . . . . 0.0 107.974 . . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 3' ' ' CYS . . . . . 0.568 ' HB2' ' CH2' ' B' ' 32' ' ' TRP . 1.7 m -146.41 159.01 43.94 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.534 1.146 . . . . 0.0 108.282 -179.984 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 4' ' ' VAL . . . . . 0.575 HG22 ' HB3' ' A' ' 19' ' ' ARG . 2.7 m -144.61 123.0 5.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.483 1.114 . . . . 0.0 109.297 -179.956 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 2.5 m-85 -114.16 142.68 45.94 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.477 1.111 . . . . 0.0 110.965 -179.971 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 6' ' ' ALA . . . . . 0.941 ' HB3' ' HB3' ' A' ' 17' ' ' TYR . . . -134.83 137.5 43.37 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.437 1.086 . . . . 0.0 109.329 179.969 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 7' ' ' TYR . . . . . 1.021 ' CE2' HG21 ' B' ' 38' ' ' VAL . 20.7 t80 -133.95 97.31 3.85 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.49 1.119 . . . . 0.0 111.023 -179.998 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 8' ' ' VAL . . . . . 0.411 ' O ' ' CD1' ' A' ' 14' ' ' LEU . 76.9 t -102.24 141.77 17.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.529 1.143 . . . . 0.0 109.277 -179.99 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 9' ' ' ARG . . . . . 0.831 ' HB3' HG22 ' B' ' 38' ' ' VAL . 9.3 ttt180 -157.53 113.25 2.82 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.48 1.113 . . . . 0.0 110.323 -179.985 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 10' ' ' ILE . . . . . 0.455 ' O ' ' N ' ' A' ' 12' ' ' GLY . 1.2 mt -144.94 151.56 15.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.552 1.157 . . . . 0.0 109.294 179.978 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 11' ' ' ARG . . . . . 0.409 ' HD3' ' N ' ' A' ' 11' ' ' ARG . 6.7 mmt180 60.69 -81.13 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.49 1.119 . . . . 0.0 110.288 -179.995 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 12' ' ' GLY . . . . . 0.455 ' N ' ' O ' ' A' ' 10' ' ' ILE . . . -167.46 28.58 0.17 Allowed Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.514 1.134 . . . . 0.0 110.967 -179.974 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 40.9 t -127.05 126.84 68.92 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.48 0.753 . . . . 0.0 109.319 -179.995 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 14' ' ' LEU . . . . . 0.597 HD11 ' HG3' ' A' ' 16' ' ' ARG . 0.7 OUTLIER -101.01 113.21 26.0 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.528 1.143 . . . . 0.0 109.315 -179.995 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 15' ' ' VAL . . . . . 0.574 ' N ' HD12 ' A' ' 14' ' ' LEU . 1.7 t -112.53 91.63 1.81 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.504 1.128 . . . . 0.0 109.325 -179.998 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 16' ' ' ARG . . . . . 0.597 ' HG3' HD11 ' A' ' 14' ' ' LEU . 29.8 mtp180 -95.37 109.84 21.95 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.524 1.14 . . . . 0.0 110.283 -179.96 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 17' ' ' TYR . . . . . 0.941 ' HB3' ' HB3' ' A' ' 6' ' ' ALA . 4.1 t80 -96.48 156.25 16.42 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.465 1.103 . . . . 0.0 111.029 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 5.5 ptp180 -151.19 163.28 39.21 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.46 1.1 . . . . 0.0 110.308 179.977 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 19' ' ' ARG . . . . . 0.575 ' HB3' HG22 ' A' ' 4' ' ' VAL . 0.0 OUTLIER 179.97 152.3 0.45 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.476 1.11 . . . . 0.0 110.279 -179.98 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 82.0 m -150.29 167.67 26.32 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.47 1.106 . . . . 0.0 108.33 179.993 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 21' ' ' TRP . . . . . . . . . . . . . 1.8 m-90 . . . . . 0 C--N 1.325 -0.477 0 N-CA-C 107.998 -1.112 . . . . 0.0 107.998 -179.978 . . . . . . . . 0 0 . 1 . 017 nuclear build core ' B' B ' 31' ' ' ARG . . . . . 0.598 ' N ' ' CE3' ' A' ' 2' ' ' TRP . 6.0 mpt_? . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 110.248 -0.278 . . . . 0.0 110.248 . . . . . . . . . 1 1 . 1 . 017 nuclear build core ' B' B ' 32' ' ' TRP . . . . . 0.568 ' CH2' ' HB2' ' A' ' 3' ' ' CYS . 31.4 m95 -125.28 153.55 43.06 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.531 1.145 . . . . 0.0 107.96 -179.985 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' B' B ' 33' ' ' CYS . . . . . 0.465 ' HB2' ' CG1' ' A' ' 4' ' ' VAL . 1.6 m -149.58 154.73 39.14 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.478 1.111 . . . . 0.0 108.309 -179.967 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' B' B ' 34' ' ' VAL . . . . . 0.891 HG21 ' CZ ' ' B' ' 47' ' ' TYR . 35.0 m -150.35 124.87 1.62 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.482 1.114 . . . . 0.0 109.348 179.979 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' B' B ' 35' ' ' TYR . . . . . 0.462 ' O ' ' HA ' ' A' ' 6' ' ' ALA . 2.1 t80 -141.58 108.14 5.33 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.469 1.106 . . . . 0.0 110.997 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' B' B ' 36' ' ' ALA . . . . . 0.432 ' HB1' ' O ' ' A' ' 7' ' ' TYR . . . -129.12 136.78 50.67 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.464 1.103 . . . . 0.0 109.321 179.997 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' B' B ' 37' ' ' TYR . . . . . 0.557 ' CZ ' HD21 ' B' ' 44' ' ' LEU . 13.7 t80 -128.58 78.21 1.83 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.502 1.126 . . . . 0.0 110.988 179.961 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' B' B ' 38' ' ' VAL . . . . . 1.021 HG21 ' CE2' ' A' ' 7' ' ' TYR . 87.6 t -99.51 142.45 15.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.559 1.162 . . . . 0.0 109.259 -179.99 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' B' B ' 39' ' ' ARG . . . . . . . . . . . . . 1.4 ttp85 -139.44 136.17 34.35 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.523 1.139 . . . . 0.0 110.303 -179.978 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' B' B ' 40' ' ' ILE . . . . . 0.53 ' O ' ' N ' ' B' ' 42' ' ' GLY . 0.4 OUTLIER -150.02 157.74 6.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.481 1.113 . . . . 0.0 109.327 -179.983 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' B' B ' 41' ' ' ARG . . . . . 0.402 ' N ' ' CG2' ' B' ' 40' ' ' ILE . 10.1 mmm180 52.9 -84.5 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.467 1.104 . . . . 0.0 110.287 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' B' B ' 42' ' ' GLY . . . . . 0.53 ' N ' ' O ' ' B' ' 40' ' ' ILE . . . -162.1 26.86 0.25 Allowed Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.471 1.107 . . . . 0.0 110.948 -179.984 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' B' B ' 43' ' ' VAL . . . . . . . . . . . . . 0.9 OUTLIER -130.85 123.53 54.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.456 0.739 . . . . 0.0 109.335 179.946 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' B' B ' 44' ' ' LEU . . . . . 0.65 HD11 ' HG2' ' B' ' 46' ' ' ARG . 2.0 tp -100.53 115.21 29.59 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.529 1.143 . . . . 0.0 109.302 -179.98 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' B' B ' 45' ' ' VAL . . . . . . . . . . . . . 3.1 t -97.55 106.18 18.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.515 1.134 . . . . 0.0 109.286 -179.963 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' B' B ' 46' ' ' ARG . . . . . 0.65 ' HG2' HD11 ' B' ' 44' ' ' LEU . 0.4 OUTLIER -109.63 113.49 26.31 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.472 1.107 . . . . 0.0 110.349 179.958 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' B' B ' 47' ' ' TYR . . . . . 0.891 ' CZ ' HG21 ' B' ' 34' ' ' VAL . 5.2 t80 -100.25 135.52 41.55 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.452 1.095 . . . . 0.0 111.0 -179.979 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' B' B ' 48' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -150.47 117.93 6.09 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.491 1.12 . . . . 0.0 110.293 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' B' B ' 49' ' ' ARG . . . . . . . . . . . . . 4.7 tpp180 -165.51 160.48 17.82 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.538 1.149 . . . . 0.0 110.303 -179.971 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' B' B ' 50' ' ' CYS . . . . . 0.448 ' HA ' ' O ' ' B' ' 32' ' ' TRP . 81.1 m -151.3 146.16 25.84 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.53 1.144 . . . . 0.0 108.307 179.974 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' B' B ' 51' ' ' TRP . . . . . 0.432 ' C ' ' CE3' ' B' ' 51' ' ' TRP . 3.4 t90 . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.51 1.131 . . . . 0.0 107.964 -179.985 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 2' ' ' TRP . . . . . 0.44 ' CE3' ' HB2' ' B' ' 31' ' ' ARG . 1.2 t-105 . . . . . 0 N--CA 1.454 -0.265 0 N-CA-C 108.002 -1.11 . . . . 0.0 108.002 . . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 3' ' ' CYS . . . . . 0.611 ' HB2' ' CZ2' ' B' ' 32' ' ' TRP . 1.8 m -129.81 165.12 22.61 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.52 1.138 . . . . 0.0 108.336 179.962 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 4' ' ' VAL . . . . . 0.568 HG22 ' HB3' ' A' ' 19' ' ' ARG . 2.5 m -150.17 121.6 1.2 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.532 1.145 . . . . 0.0 109.272 -179.968 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 3.1 m-85 -113.43 144.02 43.5 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.523 1.139 . . . . 0.0 111.001 -179.994 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 6' ' ' ALA . . . . . 0.951 ' HB3' ' HB3' ' A' ' 17' ' ' TYR . . . -140.48 143.04 35.28 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.512 1.133 . . . . 0.0 109.26 -179.966 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 7' ' ' TYR . . . . . 0.567 ' CD2' ' HG2' ' A' ' 16' ' ' ARG . 9.4 t80 -146.15 107.65 4.26 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.441 1.088 . . . . 0.0 111.021 179.985 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 8' ' ' VAL . . . . . 0.996 HG13 ' HB3' ' B' ' 37' ' ' TYR . 31.7 t -111.14 133.11 57.77 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.456 1.097 . . . . 0.0 109.294 -179.988 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 9' ' ' ARG . . . . . 0.694 HH21 HD11 ' B' ' 40' ' ' ILE . 1.2 ttt85 -147.48 121.51 9.43 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.531 1.144 . . . . 0.0 110.246 -179.965 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 10' ' ' ILE . . . . . 0.472 ' O ' ' N ' ' A' ' 12' ' ' GLY . 1.3 mt -150.63 151.5 12.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.519 1.137 . . . . 0.0 109.285 179.937 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 3.9 mpt_? 58.59 -82.89 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.505 1.128 . . . . 0.0 110.294 179.989 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 12' ' ' GLY . . . . . 0.472 ' N ' ' O ' ' A' ' 10' ' ' ILE . . . -159.96 25.62 0.31 Allowed Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.49 1.119 . . . . 0.0 110.952 -179.976 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 48.0 t -118.12 151.86 20.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.468 0.746 . . . . 0.0 109.291 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 14' ' ' LEU . . . . . 0.717 HD12 ' N ' ' A' ' 15' ' ' VAL . 0.4 OUTLIER -139.52 116.26 10.81 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.458 1.099 . . . . 0.0 109.322 -179.987 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 15' ' ' VAL . . . . . 0.717 ' N ' HD12 ' A' ' 14' ' ' LEU . 1.5 t -121.58 95.08 3.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.477 1.11 . . . . 0.0 109.352 -179.982 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 16' ' ' ARG . . . . . 0.677 ' NH2' HH21 ' A' ' 18' ' ' ARG . 0.3 OUTLIER -90.03 103.23 15.92 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.484 1.115 . . . . 0.0 110.322 -179.96 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 17' ' ' TYR . . . . . 0.951 ' HB3' ' HB3' ' A' ' 6' ' ' ALA . 3.1 t80 -89.91 153.22 20.79 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.538 1.149 . . . . 0.0 110.974 -179.959 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 18' ' ' ARG . . . . . 0.677 HH21 ' NH2' ' A' ' 16' ' ' ARG . 0.0 OUTLIER -151.92 163.79 38.51 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.462 1.101 . . . . 0.0 110.294 179.985 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 19' ' ' ARG . . . . . 0.568 ' HB3' HG22 ' A' ' 4' ' ' VAL . 0.0 OUTLIER 179.77 150.08 0.34 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.524 1.14 . . . . 0.0 110.282 -179.983 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 71.7 m -150.64 145.44 25.87 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.489 1.118 . . . . 0.0 108.286 -179.984 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 21' ' ' TRP . . . . . 0.481 ' C ' ' CE3' ' A' ' 21' ' ' TRP . 1.7 t90 . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.51 1.131 . . . . 0.0 108.031 -179.994 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' B' B ' 31' ' ' ARG . . . . . 0.44 ' HB2' ' CE3' ' A' ' 2' ' ' TRP . 0.6 OUTLIER . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 110.29 -0.263 . . . . 0.0 110.29 . . . . . . . . . 2 2 . 1 . 018 nuclear build core ' B' B ' 32' ' ' TRP . . . . . 0.611 ' CZ2' ' HB2' ' A' ' 3' ' ' CYS . 18.3 m95 -144.09 105.1 4.21 Favored 'General case' 0 C--N 1.325 -0.487 0 N-CA-C 107.991 -1.114 . . . . 0.0 107.991 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' B' B ' 33' ' ' CYS . . . . . . . . . . . . . 1.7 m -89.33 155.17 19.53 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.514 1.134 . . . . 0.0 108.36 179.956 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' B' B ' 34' ' ' VAL . . . . . 0.673 ' CG2' ' CE1' ' B' ' 47' ' ' TYR . 29.4 m -150.36 125.14 1.67 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.502 1.126 . . . . 0.0 109.32 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' B' B ' 35' ' ' TYR . . . . . 0.463 ' O ' ' HA ' ' A' ' 6' ' ' ALA . 2.7 t80 -143.82 107.92 4.74 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.5 1.125 . . . . 0.0 111.007 179.989 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' B' B ' 36' ' ' ALA . . . . . 0.471 ' HB1' ' O ' ' A' ' 7' ' ' TYR . . . -127.88 161.24 29.51 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.496 1.122 . . . . 0.0 109.327 179.98 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' B' B ' 37' ' ' TYR . . . . . 0.996 ' HB3' HG13 ' A' ' 8' ' ' VAL . 7.6 t80 -150.35 77.47 1.3 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.571 1.169 . . . . 0.0 111.017 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' B' B ' 38' ' ' VAL . . . . . 0.622 HG22 ' HB3' ' A' ' 9' ' ' ARG . 90.9 t -102.9 142.63 16.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.483 1.114 . . . . 0.0 109.335 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' B' B ' 39' ' ' ARG . . . . . . . . . . . . . 7.9 ttp180 -136.3 136.63 39.93 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.53 1.144 . . . . 0.0 110.267 -179.982 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' B' B ' 40' ' ' ILE . . . . . 0.694 HD11 HH21 ' A' ' 9' ' ' ARG . 0.3 OUTLIER -145.74 161.6 11.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.482 1.114 . . . . 0.0 109.273 179.997 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' B' B ' 41' ' ' ARG . . . . . 0.458 ' N ' ' CG2' ' B' ' 40' ' ' ILE . 0.2 OUTLIER 42.02 -91.09 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.472 1.108 . . . . 0.0 110.31 179.994 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' B' B ' 42' ' ' GLY . . . . . 0.535 ' N ' ' O ' ' B' ' 40' ' ' ILE . . . -152.19 33.35 0.86 Allowed Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.49 1.119 . . . . 0.0 110.996 -179.972 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' B' B ' 43' ' ' VAL . . . . . . . . . . . . . 0.9 OUTLIER -134.4 119.37 29.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.539 0.788 . . . . 0.0 109.277 -179.949 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' B' B ' 44' ' ' LEU . . . . . 0.893 HD21 ' HD3' ' B' ' 46' ' ' ARG . 2.5 tp -100.28 115.68 30.49 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.449 1.093 . . . . 0.0 109.282 -179.98 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' B' B ' 45' ' ' VAL . . . . . . . . . . . . . 3.2 t -101.35 106.82 20.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.51 1.131 . . . . 0.0 109.28 -179.98 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' B' B ' 46' ' ' ARG . . . . . 0.893 ' HD3' HD21 ' B' ' 44' ' ' LEU . 62.2 mtm180 -116.58 112.17 20.94 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.434 1.084 . . . . 0.0 110.294 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' B' B ' 47' ' ' TYR . . . . . 0.673 ' CE1' ' CG2' ' B' ' 34' ' ' VAL . 2.0 t80 -100.14 135.44 41.57 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.55 1.156 . . . . 0.0 110.972 -179.995 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' B' B ' 48' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -150.77 105.72 3.31 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.505 1.128 . . . . 0.0 110.259 179.978 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' B' B ' 49' ' ' ARG . . . . . 0.438 ' O ' HG22 ' B' ' 34' ' ' VAL . 3.8 tpp180 179.81 168.57 1.2 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.52 1.137 . . . . 0.0 110.272 179.968 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' B' B ' 50' ' ' CYS . . . . . 0.45 ' HA ' ' O ' ' B' ' 32' ' ' TRP . 3.2 m -143.56 154.71 43.87 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.507 1.129 . . . . 0.0 108.291 -180.0 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' B' B ' 51' ' ' TRP . . . . . . . . . . . . . 21.3 t90 . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.53 1.144 . . . . 0.0 108.002 -179.981 . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 2' ' ' TRP . . . . . 0.475 ' HB3' ' CA ' ' B' ' 31' ' ' ARG . 2.8 m95 . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 107.997 -1.112 . . . . 0.0 107.997 . . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 3' ' ' CYS . . . . . 0.411 ' HA ' ' HA ' ' A' ' 20' ' ' CYS . 68.4 m -149.94 -175.52 5.08 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.519 1.137 . . . . 0.0 108.335 179.979 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 4' ' ' VAL . . . . . 0.713 HG22 ' CB ' ' A' ' 19' ' ' ARG . 0.8 OUTLIER -143.63 130.89 17.7 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.526 1.141 . . . . 0.0 109.272 -179.974 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 5' ' ' TYR . . . . . 0.401 ' O ' ' HA ' ' B' ' 34' ' ' VAL . 12.4 m-85 -123.56 126.47 46.72 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.491 1.119 . . . . 0.0 111.005 179.974 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 6' ' ' ALA . . . . . 0.832 ' HB3' ' HB3' ' A' ' 17' ' ' TYR . . . -127.59 148.54 50.36 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.495 1.122 . . . . 0.0 109.289 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 7' ' ' TYR . . . . . 0.524 ' O ' ' HB1' ' B' ' 36' ' ' ALA . 5.3 t80 -148.68 110.92 4.65 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.507 1.13 . . . . 0.0 111.001 179.991 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 8' ' ' VAL . . . . . 1.0 HG13 ' HB3' ' B' ' 37' ' ' TYR . 13.9 t -115.47 132.95 63.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.463 1.102 . . . . 0.0 109.282 -179.993 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 9' ' ' ARG . . . . . 0.656 ' HB3' HG22 ' B' ' 38' ' ' VAL . 0.2 OUTLIER -147.35 120.19 8.69 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.502 1.126 . . . . 0.0 110.319 179.943 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 10' ' ' ILE . . . . . 0.462 ' O ' ' N ' ' A' ' 12' ' ' GLY . 1.5 mt -150.13 152.46 11.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.485 1.115 . . . . 0.0 109.337 179.997 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 2.8 mpt_? 59.34 -82.9 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.496 1.122 . . . . 0.0 110.292 -179.986 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 12' ' ' GLY . . . . . 0.462 ' N ' ' O ' ' A' ' 10' ' ' ILE . . . -160.85 26.09 0.28 Allowed Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.508 1.13 . . . . 0.0 111.013 -179.986 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 25.8 t -121.21 153.8 24.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.504 0.767 . . . . 0.0 109.3 -179.964 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 14' ' ' LEU . . . . . 0.539 HD12 ' N ' ' A' ' 15' ' ' VAL . 0.8 OUTLIER -139.43 112.1 7.82 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.458 1.099 . . . . 0.0 109.331 -179.986 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 15' ' ' VAL . . . . . 0.539 ' N ' HD12 ' A' ' 14' ' ' LEU . 1.6 t -113.97 94.48 3.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.541 1.15 . . . . 0.0 109.275 -179.951 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 16' ' ' ARG . . . . . 0.466 ' HD2' ' CE2' ' A' ' 7' ' ' TYR . 51.3 mtp180 -90.79 104.95 17.48 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.504 1.127 . . . . 0.0 110.277 179.997 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 17' ' ' TYR . . . . . 0.832 ' HB3' ' HB3' ' A' ' 6' ' ' ALA . 4.4 t80 -92.45 156.75 16.98 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.425 1.078 . . . . 0.0 111.005 180.0 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 18' ' ' ARG . . . . . 0.408 ' HG3' ' O ' ' A' ' 17' ' ' TYR . 17.7 mtp180 -150.23 175.23 11.97 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.531 1.144 . . . . 0.0 110.303 179.998 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 19' ' ' ARG . . . . . 0.713 ' CB ' HG22 ' A' ' 4' ' ' VAL . 0.0 OUTLIER 179.72 156.39 0.6 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.453 1.096 . . . . 0.0 110.317 -179.996 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 20' ' ' CYS . . . . . 0.411 ' HA ' ' HA ' ' A' ' 3' ' ' CYS . 22.6 m -148.21 155.25 41.14 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.492 1.12 . . . . 0.0 108.303 -179.94 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 21' ' ' TRP . . . . . . . . . . . . . 1.6 t-105 . . . . . 0 C--N 1.325 -0.458 0 N-CA-C 107.972 -1.121 . . . . 0.0 107.972 -179.983 . . . . . . . . 0 0 . 1 . 019 nuclear build core ' B' B ' 31' ' ' ARG . . . . . 0.491 ' CG ' ' O ' ' B' ' 51' ' ' TRP . 0.6 OUTLIER . . . . . 0 N--CA 1.453 -0.277 0 N-CA-C 110.251 -0.277 . . . . 0.0 110.251 . . . . . . . . . 2 2 . 1 . 019 nuclear build core ' B' B ' 32' ' ' TRP . . . . . 0.438 ' O ' ' HA ' ' B' ' 50' ' ' CYS . 29.8 m95 -114.61 85.9 2.33 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.527 1.142 . . . . 0.0 107.995 -179.981 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' B' B ' 33' ' ' CYS . . . . . . . . . . . . . 1.6 m -88.79 151.6 22.29 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.512 1.132 . . . . 0.0 108.289 179.997 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' B' B ' 34' ' ' VAL . . . . . 0.859 HG21 ' CE2' ' B' ' 47' ' ' TYR . 3.2 m -150.63 120.66 0.99 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.519 1.137 . . . . 0.0 109.288 -179.979 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' B' B ' 35' ' ' TYR . . . . . 0.45 ' O ' ' HA ' ' A' ' 6' ' ' ALA . 4.0 t80 -144.53 114.95 7.59 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.488 1.117 . . . . 0.0 110.985 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' B' B ' 36' ' ' ALA . . . . . 0.524 ' HB1' ' O ' ' A' ' 7' ' ' TYR . . . -133.96 157.64 45.54 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.471 1.107 . . . . 0.0 109.305 179.973 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' B' B ' 37' ' ' TYR . . . . . 1.0 ' HB3' HG13 ' A' ' 8' ' ' VAL . 17.7 t80 -146.81 80.22 1.54 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.515 1.134 . . . . 0.0 110.988 -179.973 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' B' B ' 38' ' ' VAL . . . . . 0.656 HG22 ' HB3' ' A' ' 9' ' ' ARG . 84.7 t -103.81 138.1 29.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.466 1.104 . . . . 0.0 109.288 179.997 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' B' B ' 39' ' ' ARG . . . . . . . . . . . . . 11.1 ttp180 -127.44 137.35 52.68 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.548 1.155 . . . . 0.0 110.258 -179.964 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' B' B ' 40' ' ' ILE . . . . . 0.601 ' CD1' HH21 ' A' ' 9' ' ' ARG . 1.4 mt -140.49 138.7 36.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.488 1.117 . . . . 0.0 109.279 -179.984 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' B' B ' 41' ' ' ARG . . . . . . . . . . . . . 18.7 mmm180 58.33 -82.42 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.499 1.125 . . . . 0.0 110.266 179.992 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' B' B ' 42' ' ' GLY . . . . . 0.488 ' N ' ' O ' ' B' ' 40' ' ' ILE . . . -157.77 24.47 0.42 Allowed Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.486 1.116 . . . . 0.0 111.009 -179.983 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' B' B ' 43' ' ' VAL . . . . . . . . . . . . . 0.9 OUTLIER -123.81 124.97 70.39 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.486 0.756 . . . . 0.0 109.312 -179.986 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' B' B ' 44' ' ' LEU . . . . . 0.546 HD22 ' OH ' ' B' ' 37' ' ' TYR . 2.3 tp -100.25 118.28 36.23 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.533 1.146 . . . . 0.0 109.295 -179.991 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' B' B ' 45' ' ' VAL . . . . . . . . . . . . . 2.5 t -108.49 92.56 2.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.49 1.119 . . . . 0.0 109.241 -179.975 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' B' B ' 46' ' ' ARG . . . . . 0.46 ' HD2' ' CE2' ' B' ' 37' ' ' TYR . 7.4 ptm180 -110.16 121.13 44.55 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.522 1.139 . . . . 0.0 110.321 179.941 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' B' B ' 47' ' ' TYR . . . . . 0.859 ' CE2' HG21 ' B' ' 34' ' ' VAL . 4.0 t80 -100.31 144.54 29.2 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.528 1.143 . . . . 0.0 111.017 179.983 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' B' B ' 48' ' ' ARG . . . . . 0.45 ' NH1' HH21 ' B' ' 46' ' ' ARG . 2.3 ptt180 -150.39 119.65 6.82 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.462 1.101 . . . . 0.0 110.328 -179.999 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' B' B ' 49' ' ' ARG . . . . . 0.592 ' CZ ' ' CE3' ' B' ' 51' ' ' TRP . 0.0 OUTLIER -178.49 149.52 0.5 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.456 1.098 . . . . 0.0 110.27 -179.978 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' B' B ' 50' ' ' CYS . . . . . 0.561 ' N ' ' CD ' ' B' ' 49' ' ' ARG . 60.9 m -141.95 136.43 30.37 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.45 1.094 . . . . 0.0 108.303 -179.993 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' B' B ' 51' ' ' TRP . . . . . 0.592 ' CE3' ' CZ ' ' B' ' 49' ' ' ARG . 1.4 t-105 . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.49 1.119 . . . . 0.0 108.001 -179.979 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 2' ' ' TRP . . . . . 0.653 ' CE3' ' N ' ' B' ' 31' ' ' ARG . 2.5 m95 . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 108.011 -1.107 . . . . 0.0 108.011 . . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 3' ' ' CYS . . . . . 0.579 ' HB2' ' CZ2' ' B' ' 32' ' ' TRP . 1.8 m -106.68 160.33 15.54 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.527 1.142 . . . . 0.0 108.285 -179.998 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 4' ' ' VAL . . . . . 0.987 HG23 ' HB3' ' A' ' 19' ' ' ARG . 0.4 OUTLIER -145.71 112.8 1.23 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.469 1.106 . . . . 0.0 109.343 179.971 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 3.0 m-85 -114.8 156.82 24.18 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.563 1.164 . . . . 0.0 110.977 -179.971 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 6' ' ' ALA . . . . . 0.976 ' HB3' ' HB3' ' A' ' 17' ' ' TYR . . . -150.51 145.7 26.15 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.49 1.119 . . . . 0.0 109.323 179.942 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 7' ' ' TYR . . . . . 0.563 ' O ' ' HB1' ' B' ' 36' ' ' ALA . 0.7 OUTLIER -150.65 111.78 4.36 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.495 1.122 . . . . 0.0 111.055 179.966 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 8' ' ' VAL . . . . . 0.859 HG13 ' HB3' ' B' ' 37' ' ' TYR . 39.6 t -115.67 141.42 32.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.523 1.14 . . . . 0.0 109.302 -179.97 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 9' ' ' ARG . . . . . 0.69 HH21 HG13 ' B' ' 40' ' ' ILE . 0.4 OUTLIER -159.88 114.96 2.36 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.493 1.121 . . . . 0.0 110.312 179.977 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 10' ' ' ILE . . . . . 0.491 HD11 ' CD1' ' B' ' 37' ' ' TYR . 1.4 mt -144.23 170.35 8.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.489 1.118 . . . . 0.0 109.298 179.978 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 11' ' ' ARG . . . . . 0.451 ' H ' HG22 ' A' ' 10' ' ' ILE . 3.2 mpt_? 39.81 -94.69 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.455 1.097 . . . . 0.0 110.284 -179.982 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 12' ' ' GLY . . . . . 0.487 ' N ' ' O ' ' A' ' 10' ' ' ILE . . . -142.87 13.78 2.4 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.445 1.091 . . . . 0.0 111.016 -179.98 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 58.9 t -103.65 151.45 6.53 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.499 0.764 . . . . 0.0 109.29 -179.958 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 14' ' ' LEU . . . . . 0.723 HD11 ' HG3' ' A' ' 16' ' ' ARG . 0.3 OUTLIER -139.44 114.72 9.72 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.546 1.154 . . . . 0.0 109.278 -179.946 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 15' ' ' VAL . . . . . 0.707 ' N ' HD12 ' A' ' 14' ' ' LEU . 1.7 t -125.38 93.86 2.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.547 1.155 . . . . 0.0 109.269 179.997 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 16' ' ' ARG . . . . . 0.723 ' HG3' HD11 ' A' ' 14' ' ' LEU . 35.0 mtp180 -97.21 105.55 17.72 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.512 1.133 . . . . 0.0 110.284 -179.989 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 17' ' ' TYR . . . . . 0.976 ' HB3' ' HB3' ' A' ' 6' ' ' ALA . 3.3 t80 -89.96 159.16 17.04 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.457 1.098 . . . . 0.0 111.007 179.996 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 2.7 ptp180 -151.11 152.77 33.87 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.516 1.135 . . . . 0.0 110.299 -179.99 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 19' ' ' ARG . . . . . 0.987 ' HB3' HG23 ' A' ' 4' ' ' VAL . 9.0 ttt180 -170.56 146.28 2.71 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.524 1.14 . . . . 0.0 110.33 -179.989 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 1.7 m -151.13 141.87 22.78 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.518 1.136 . . . . 0.0 108.282 179.995 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 21' ' ' TRP . . . . . 0.668 ' HE1' HH21 ' A' ' 19' ' ' ARG . 5.7 m-90 . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.505 1.128 . . . . 0.0 108.043 179.953 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' B' B ' 31' ' ' ARG . . . . . 0.653 ' N ' ' CE3' ' A' ' 2' ' ' TRP . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.283 0 N-CA-C 110.315 -0.254 . . . . 0.0 110.315 . . . . . . . . . 2 2 . 1 . 020 nuclear build core ' B' B ' 32' ' ' TRP . . . . . 0.579 ' CZ2' ' HB2' ' A' ' 3' ' ' CYS . 28.4 m95 -134.02 95.78 3.5 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.508 1.13 . . . . 0.0 108.037 179.976 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' B' B ' 33' ' ' CYS . . . . . 0.849 ' HB2' HG12 ' A' ' 4' ' ' VAL . 1.7 m -89.73 155.79 18.97 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.473 1.108 . . . . 0.0 108.279 -179.964 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 2.1 m -150.13 137.24 13.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.507 1.13 . . . . 0.0 109.31 179.98 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' B' B ' 35' ' ' TYR . . . . . 0.44 ' O ' ' HA ' ' A' ' 6' ' ' ALA . 4.6 t80 -143.37 103.91 4.18 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.527 1.142 . . . . 0.0 111.011 -179.976 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' B' B ' 36' ' ' ALA . . . . . 0.563 ' HB1' ' O ' ' A' ' 7' ' ' TYR . . . -129.06 160.07 33.94 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.464 1.102 . . . . 0.0 109.297 -179.987 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' B' B ' 37' ' ' TYR . . . . . 0.859 ' HB3' HG13 ' A' ' 8' ' ' VAL . 6.7 t80 -150.35 73.44 1.14 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.491 1.119 . . . . 0.0 111.038 179.997 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' B' B ' 38' ' ' VAL . . . . . 0.41 ' HA ' ' O ' ' A' ' 9' ' ' ARG . 60.3 t -94.01 147.66 5.43 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.491 1.119 . . . . 0.0 109.345 179.981 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' B' B ' 39' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -146.14 135.23 22.67 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.493 1.12 . . . . 0.0 110.306 -179.998 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' B' B ' 40' ' ' ILE . . . . . 0.69 HG13 HH21 ' A' ' 9' ' ' ARG . 0.2 OUTLIER -151.21 157.15 5.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.573 1.17 . . . . 0.0 109.313 -179.972 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' B' B ' 41' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER 52.59 -84.52 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.48 1.113 . . . . 0.0 110.286 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' B' B ' 42' ' ' GLY . . . . . 0.538 ' N ' ' O ' ' B' ' 40' ' ' ILE . . . -161.06 26.45 0.28 Allowed Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.495 1.122 . . . . 0.0 111.01 -179.986 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' B' B ' 43' ' ' VAL . . . . . . . . . . . . . 1.0 OUTLIER -130.45 127.79 62.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.517 0.775 . . . . 0.0 109.255 -179.992 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' B' B ' 44' ' ' LEU . . . . . . . . . . . . . 2.4 tp -100.3 112.48 24.81 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.465 1.103 . . . . 0.0 109.339 179.959 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' B' B ' 45' ' ' VAL . . . . . . . . . . . . . 2.1 t -99.37 84.61 1.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.492 1.12 . . . . 0.0 109.268 -179.955 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' B' B ' 46' ' ' ARG . . . . . 0.611 HH21 HH21 ' B' ' 48' ' ' ARG . 0.5 OUTLIER -110.92 152.25 26.97 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.478 1.111 . . . . 0.0 110.315 179.986 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' B' B ' 47' ' ' TYR . . . . . 0.418 ' N ' ' CG ' ' B' ' 46' ' ' ARG . 3.4 t80 -139.59 142.95 37.08 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.482 1.114 . . . . 0.0 111.018 -179.976 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' B' B ' 48' ' ' ARG . . . . . 0.611 HH21 HH21 ' B' ' 46' ' ' ARG . 0.0 OUTLIER -150.04 85.68 1.41 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.513 1.133 . . . . 0.0 110.281 179.999 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' B' B ' 49' ' ' ARG . . . . . 0.586 ' HA ' ' NE ' ' B' ' 49' ' ' ARG . 0.0 OUTLIER -170.51 -157.89 0.15 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.46 1.1 . . . . 0.0 110.349 -179.989 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' B' B ' 50' ' ' CYS . . . . . 0.495 ' N ' ' HD3' ' B' ' 49' ' ' ARG . 1.6 m -151.49 -168.13 3.0 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.511 1.132 . . . . 0.0 108.328 179.99 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' B' B ' 51' ' ' TRP . . . . . . . . . . . . . 4.6 t90 . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.489 1.118 . . . . 0.0 108.036 179.962 . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 1' ' ' ARG . . . . . 0.515 ' N ' ' CD ' ' A' ' 1' ' ' ARG . 7.3 mpt_? . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 110.279 -0.267 . . . . 0.0 110.279 . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 2' ' ' TRP . . . . . 0.641 ' CE3' ' N ' ' B' ' 31' ' ' ARG . 2.3 m95 -108.3 127.24 53.69 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.51 1.131 . . . . 0.0 107.964 -179.962 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 3' ' ' CYS . . . . . 0.56 ' HB2' ' CH2' ' B' ' 32' ' ' TRP . 10.2 m -134.15 175.92 9.05 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.484 1.115 . . . . 0.0 108.303 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 4' ' ' VAL . . . . . 0.668 HG22 ' HB3' ' A' ' 19' ' ' ARG . 0.9 OUTLIER -149.95 130.54 4.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.459 1.099 . . . . 0.0 109.302 179.993 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 1.8 m-85 -124.19 127.6 47.98 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.485 1.115 . . . . 0.0 110.972 179.977 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 6' ' ' ALA . . . . . 0.847 ' HB3' ' HB3' ' A' ' 17' ' ' TYR . . . -127.0 149.32 49.94 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.494 1.121 . . . . 0.0 109.337 179.942 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 7' ' ' TYR . . . . . 0.612 ' O ' ' HB1' ' B' ' 36' ' ' ALA . 7.1 t80 -148.89 116.18 6.13 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.48 1.113 . . . . 0.0 110.97 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 8' ' ' VAL . . . . . 0.979 HG13 ' HB3' ' B' ' 37' ' ' TYR . 11.8 t -118.19 133.87 63.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.522 1.139 . . . . 0.0 109.258 -179.972 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 9' ' ' ARG . . . . . 0.611 ' HB3' HG22 ' B' ' 38' ' ' VAL . 0.2 OUTLIER -147.77 118.32 7.47 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.522 1.139 . . . . 0.0 110.268 -179.996 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 10' ' ' ILE . . . . . 0.53 HG23 ' HB3' ' B' ' 39' ' ' ARG . 1.4 mt -150.01 153.49 10.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.484 1.115 . . . . 0.0 109.355 179.925 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 2.7 mpt_? 59.51 -82.9 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.495 1.122 . . . . 0.0 110.297 -179.977 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 12' ' ' GLY . . . . . 0.457 ' N ' ' O ' ' A' ' 10' ' ' ILE . . . -161.66 26.43 0.26 Allowed Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.493 1.121 . . . . 0.0 111.009 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 96.4 t -122.4 154.59 27.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.481 0.753 . . . . 0.0 109.305 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 14' ' ' LEU . . . . . 0.526 HD12 ' N ' ' A' ' 15' ' ' VAL . 1.0 OUTLIER -139.33 111.89 7.72 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.474 1.109 . . . . 0.0 109.32 -179.984 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 15' ' ' VAL . . . . . 0.526 ' N ' HD12 ' A' ' 14' ' ' LEU . 1.7 t -113.4 94.18 2.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.551 1.157 . . . . 0.0 109.274 -179.977 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 16' ' ' ARG . . . . . 0.56 ' HG2' ' CD2' ' A' ' 7' ' ' TYR . 15.3 mtp-105 -90.0 102.7 15.4 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.518 1.136 . . . . 0.0 110.281 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 17' ' ' TYR . . . . . 0.847 ' HB3' ' HB3' ' A' ' 6' ' ' ALA . 4.5 t80 -89.81 157.17 18.04 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.536 1.148 . . . . 0.0 111.022 179.968 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 9.3 ptm180 -152.14 172.59 16.11 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.507 1.129 . . . . 0.0 110.264 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 19' ' ' ARG . . . . . 0.668 ' HB3' HG22 ' A' ' 4' ' ' VAL . 0.0 OUTLIER 179.57 152.73 0.43 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.521 1.138 . . . . 0.0 110.328 179.997 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 59.9 m -150.64 157.1 42.58 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.505 1.128 . . . . 0.0 108.291 179.983 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 21' ' ' TRP . . . . . 0.469 ' CZ2' ' CZ ' ' A' ' 19' ' ' ARG . 1.2 m-90 . . . . . 0 C--N 1.325 -0.477 0 N-CA-C 108.026 -1.101 . . . . 0.0 108.026 179.954 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 31' ' ' ARG . . . . . 0.641 ' N ' ' CE3' ' A' ' 2' ' ' TRP . 0.9 OUTLIER . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 110.279 -0.267 . . . . 0.0 110.279 . . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 32' ' ' TRP . . . . . 0.56 ' CH2' ' HB2' ' A' ' 3' ' ' CYS . 26.8 m95 -138.73 104.91 5.22 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.536 1.147 . . . . 0.0 107.936 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 33' ' ' CYS . . . . . . . . . . . . . 1.7 m -88.92 152.41 21.74 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.511 1.132 . . . . 0.0 108.3 179.976 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 34' ' ' VAL . . . . . 0.558 ' CG2' ' CE1' ' B' ' 47' ' ' TYR . 2.9 m -150.46 121.87 1.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.479 1.112 . . . . 0.0 109.333 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 35' ' ' TYR . . . . . 0.448 ' O ' ' HA ' ' A' ' 6' ' ' ALA . 3.6 t80 -145.23 115.66 7.6 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.496 1.123 . . . . 0.0 110.982 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 36' ' ' ALA . . . . . 0.612 ' HB1' ' O ' ' A' ' 7' ' ' TYR . . . -133.87 162.14 32.84 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.529 1.143 . . . . 0.0 109.322 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 37' ' ' TYR . . . . . 0.979 ' HB3' HG13 ' A' ' 8' ' ' VAL . 17.9 t80 -148.87 80.19 1.43 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.545 1.153 . . . . 0.0 110.995 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 38' ' ' VAL . . . . . 0.611 HG22 ' HB3' ' A' ' 9' ' ' ARG . 95.8 t -99.07 140.31 18.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.475 1.109 . . . . 0.0 109.32 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 39' ' ' ARG . . . . . 0.53 ' HB3' HG23 ' A' ' 10' ' ' ILE . 1.5 ttp180 -142.54 135.69 28.54 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.49 1.119 . . . . 0.0 110.301 -179.977 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 40' ' ' ILE . . . . . 0.549 ' CD1' ' NH2' ' A' ' 9' ' ' ARG . 0.2 OUTLIER -150.12 159.07 5.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.461 1.1 . . . . 0.0 109.306 -179.977 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' B' B ' 41' ' ' ARG . . . . . 0.424 ' N ' ' CG2' ' B' ' 40' ' ' ILE . 13.9 mmm180 54.38 -83.95 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.447 1.092 . . . . 0.0 110.291 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 42' ' ' GLY . . . . . 0.515 ' N ' ' O ' ' B' ' 40' ' ' ILE . . . -163.41 27.21 0.22 Allowed Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.486 1.116 . . . . 0.0 111.019 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 43' ' ' VAL . . . . . . . . . . . . . 0.9 OUTLIER -132.28 124.9 53.13 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.493 0.76 . . . . 0.0 109.329 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 44' ' ' LEU . . . . . 0.802 HD11 ' HG2' ' B' ' 46' ' ' ARG . 2.9 tp -100.35 116.44 32.33 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.47 1.106 . . . . 0.0 109.293 -179.98 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 45' ' ' VAL . . . . . . . . . . . . . 2.6 t -99.66 102.55 13.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.514 1.134 . . . . 0.0 109.285 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' B' B ' 46' ' ' ARG . . . . . 0.802 ' HG2' HD11 ' B' ' 44' ' ' LEU . 11.7 mtm180 -105.42 147.6 28.06 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.511 1.132 . . . . 0.0 110.259 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 47' ' ' TYR . . . . . 0.558 ' CE1' ' CG2' ' B' ' 34' ' ' VAL . 2.2 t80 -139.79 135.75 33.36 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.467 1.104 . . . . 0.0 111.036 179.954 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 48' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -151.0 123.03 8.2 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.457 1.098 . . . . 0.0 110.324 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 49' ' ' ARG . . . . . 0.564 ' CD ' ' N ' ' B' ' 50' ' ' CYS . 0.0 OUTLIER -178.13 149.98 0.57 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.476 1.11 . . . . 0.0 110.235 -179.995 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' B' B ' 50' ' ' CYS . . . . . 0.564 ' N ' ' CD ' ' B' ' 49' ' ' ARG . 51.7 m -139.17 136.32 34.95 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.507 1.129 . . . . 0.0 108.285 179.964 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' B' B ' 51' ' ' TRP . . . . . 0.557 ' CE2' ' NH2' ' B' ' 49' ' ' ARG . 3.7 m-90 . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.504 1.128 . . . . 0.0 108.011 179.995 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 8.3 mpt_? . . . . . 0 N--CA 1.454 -0.254 0 N-CA-C 110.282 -0.266 . . . . 0.0 110.282 . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 2' ' ' TRP . . . . . 0.495 ' CB ' ' N ' ' B' ' 31' ' ' ARG . 3.6 m95 -137.09 145.87 44.43 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.529 1.143 . . . . 0.0 107.955 -179.986 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 3' ' ' CYS . . . . . 0.409 ' HA ' ' HA ' ' A' ' 20' ' ' CYS . 92.5 m -150.26 -173.67 4.51 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.53 1.144 . . . . 0.0 108.29 -179.971 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 4' ' ' VAL . . . . . 0.703 HG22 ' HB3' ' A' ' 19' ' ' ARG . 0.8 OUTLIER -142.8 132.76 22.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.476 1.11 . . . . 0.0 109.306 179.997 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 3.1 m-85 -123.69 126.07 45.91 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.496 1.123 . . . . 0.0 111.027 179.999 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 6' ' ' ALA . . . . . 0.847 ' HB3' ' HB3' ' A' ' 17' ' ' TYR . . . -127.44 148.38 50.29 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.514 1.134 . . . . 0.0 109.321 179.978 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 7' ' ' TYR . . . . . 0.621 ' O ' ' HB1' ' B' ' 36' ' ' ALA . 5.7 t80 -149.39 117.04 6.19 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.494 1.121 . . . . 0.0 110.991 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 8' ' ' VAL . . . . . 0.922 HG13 ' HB3' ' B' ' 37' ' ' TYR . 21.5 t -117.21 134.37 61.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.474 1.108 . . . . 0.0 109.259 -179.968 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 9' ' ' ARG . . . . . 0.712 ' HB3' HG22 ' B' ' 38' ' ' VAL . 0.2 OUTLIER -146.79 117.1 7.4 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.583 1.177 . . . . 0.0 110.278 -179.989 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 10' ' ' ILE . . . . . 0.584 HD11 ' CD1' ' B' ' 37' ' ' TYR . 1.5 mt -150.32 152.61 11.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.475 1.11 . . . . 0.0 109.284 179.979 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 2.8 mpt_? 58.34 -83.56 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.451 1.094 . . . . 0.0 110.322 -179.969 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 12' ' ' GLY . . . . . 0.467 ' N ' ' O ' ' A' ' 10' ' ' ILE . . . -160.43 25.72 0.29 Allowed Glycine 0 CA--C 1.531 1.056 0 O-C-N 124.476 1.11 . . . . 0.0 110.993 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 45.0 t -120.69 154.7 24.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.568 0.805 . . . . 0.0 109.307 179.977 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 14' ' ' LEU . . . . . 0.502 HD12 ' N ' ' A' ' 15' ' ' VAL . 1.2 tp -139.5 112.52 8.07 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.533 1.146 . . . . 0.0 109.26 -179.974 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 15' ' ' VAL . . . . . 0.502 ' N ' HD12 ' A' ' 14' ' ' LEU . 1.7 t -112.66 94.01 2.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.496 1.122 . . . . 0.0 109.326 -180.0 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 16' ' ' ARG . . . . . 0.57 ' HG2' ' CD2' ' A' ' 7' ' ' TYR . 1.0 OUTLIER -91.19 100.14 13.02 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.504 1.127 . . . . 0.0 110.339 179.993 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 17' ' ' TYR . . . . . 0.847 ' HB3' ' HB3' ' A' ' 6' ' ' ALA . 4.1 t80 -89.91 158.55 17.37 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.479 1.112 . . . . 0.0 110.987 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 1.7 ptm180 -151.67 175.79 12.02 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.454 1.096 . . . . 0.0 110.322 179.977 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 19' ' ' ARG . . . . . 0.703 ' HB3' HG22 ' A' ' 4' ' ' VAL . 0.1 OUTLIER 179.78 158.71 0.72 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.496 1.123 . . . . 0.0 110.309 -179.994 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 20' ' ' CYS . . . . . 0.409 ' HA ' ' HA ' ' A' ' 3' ' ' CYS . 10.6 m -146.03 158.59 43.87 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.527 1.142 . . . . 0.0 108.244 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 21' ' ' TRP . . . . . . . . . . . . . 3.0 t90 . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.503 1.127 . . . . 0.0 108.039 179.952 . . . . . . . . 0 0 . 1 . 002 nuclear build full ' B' B ' 31' ' ' ARG . . . . . 0.501 ' CG ' ' O ' ' B' ' 51' ' ' TRP . 0.7 OUTLIER . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 110.295 -0.261 . . . . 0.0 110.295 . . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 32' ' ' TRP . . . . . . . . . . . . . 31.0 m95 -115.02 88.42 2.87 Favored 'General case' 0 C--N 1.326 -0.456 0 N-CA-C 107.986 -1.116 . . . . 0.0 107.986 179.967 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 33' ' ' CYS . . . . . . . . . . . . . 1.6 m -89.21 153.48 20.89 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.499 1.124 . . . . 0.0 108.276 179.994 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 34' ' ' VAL . . . . . 0.86 HG21 ' CZ ' ' B' ' 47' ' ' TYR . 16.8 m -150.14 119.5 0.98 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.526 1.141 . . . . 0.0 109.302 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 35' ' ' TYR . . . . . 0.436 ' O ' ' HA ' ' A' ' 6' ' ' ALA . 5.0 t80 -142.75 114.28 7.96 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.505 1.128 . . . . 0.0 111.002 179.968 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 36' ' ' ALA . . . . . 0.621 ' HB1' ' O ' ' A' ' 7' ' ' TYR . . . -134.45 159.45 41.05 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.49 1.119 . . . . 0.0 109.302 179.979 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 37' ' ' TYR . . . . . 0.922 ' HB3' HG13 ' A' ' 8' ' ' VAL . 15.4 t80 -144.79 79.65 1.6 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.491 1.119 . . . . 0.0 111.031 179.998 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 38' ' ' VAL . . . . . 0.712 HG22 ' HB3' ' A' ' 9' ' ' ARG . 97.8 t -101.6 139.8 21.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.525 1.141 . . . . 0.0 109.29 -179.982 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 39' ' ' ARG . . . . . . . . . . . . . 6.4 ttp180 -133.39 133.43 42.39 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.533 1.146 . . . . 0.0 110.293 179.966 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 40' ' ' ILE . . . . . 0.536 ' O ' ' N ' ' B' ' 42' ' ' GLY . 3.0 mp -137.95 163.8 29.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.518 1.137 . . . . 0.0 109.306 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 41' ' ' ARG . . . . . 0.469 ' N ' HG22 ' B' ' 40' ' ' ILE . 42.1 mmm-85 39.61 -92.04 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.48 1.113 . . . . 0.0 110.302 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 42' ' ' GLY . . . . . 0.536 ' N ' ' O ' ' B' ' 40' ' ' ILE . . . -151.02 36.69 0.88 Allowed Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.51 1.131 . . . . 0.0 110.975 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 43' ' ' VAL . . . . . . . . . . . . . 1.0 OUTLIER -139.31 126.23 24.57 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.52 0.777 . . . . 0.0 109.325 179.939 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 44' ' ' LEU . . . . . 0.604 HD11 ' HG2' ' B' ' 46' ' ' ARG . 2.5 tp -100.14 120.85 40.51 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.477 1.11 . . . . 0.0 109.283 -179.984 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 45' ' ' VAL . . . . . 0.41 ' N ' HD12 ' B' ' 44' ' ' LEU . 3.0 t -103.66 106.36 20.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.458 1.098 . . . . 0.0 109.335 179.961 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 46' ' ' ARG . . . . . 0.604 ' HG2' HD11 ' B' ' 44' ' ' LEU . 2.5 mtm180 -109.9 113.57 26.41 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.439 1.087 . . . . 0.0 110.274 -179.942 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 47' ' ' TYR . . . . . 0.86 ' CZ ' HG21 ' B' ' 34' ' ' VAL . 4.4 t80 -100.45 136.78 39.79 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.54 1.15 . . . . 0.0 111.011 -180.0 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 48' ' ' ARG . . . . . . . . . . . . . 2.9 ptt-85 -151.04 126.15 9.88 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.515 1.135 . . . . 0.0 110.32 179.993 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' B' B ' 49' ' ' ARG . . . . . 0.639 ' NH2' ' CZ2' ' B' ' 51' ' ' TRP . 0.0 OUTLIER -175.86 155.13 1.61 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.455 1.097 . . . . 0.0 110.307 -179.968 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' B' B ' 50' ' ' CYS . . . . . 0.425 ' N ' ' CD ' ' B' ' 49' ' ' ARG . 85.3 m -150.38 143.3 24.75 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.513 1.133 . . . . 0.0 108.329 179.987 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' B' B ' 51' ' ' TRP . . . . . 0.639 ' CZ2' ' NH2' ' B' ' 49' ' ' ARG . 0.5 OUTLIER . . . . . 0 C--N 1.325 -0.462 0 N-CA-C 107.983 -1.117 . . . . 0.0 107.983 -179.96 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 1' ' ' ARG . . . . . 0.456 ' C ' ' CE3' ' A' ' 2' ' ' TRP . 2.3 mmp_? . . . . . 0 N--CA 1.453 -0.285 0 N-CA-C 110.313 -0.254 . . . . 0.0 110.313 . . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 2' ' ' TRP . . . . . 0.612 ' CE3' ' N ' ' B' ' 31' ' ' ARG . 1.7 m95 -103.92 124.45 49.0 Favored 'General case' 0 C--N 1.326 -0.446 0 N-CA-C 107.972 -1.121 . . . . 0.0 107.972 -179.955 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 3' ' ' CYS . . . . . 0.573 ' HB2' ' CH2' ' B' ' 32' ' ' TRP . 1.7 m -126.18 168.43 14.06 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.472 1.107 . . . . 0.0 108.295 180.0 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 4' ' ' VAL . . . . . 0.544 HG22 ' HB3' ' A' ' 19' ' ' ARG . 1.4 m -150.31 124.8 1.62 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.515 1.135 . . . . 0.0 109.273 -179.965 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 3.8 m-85 -121.63 138.0 54.51 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.467 1.104 . . . . 0.0 111.014 179.978 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 6' ' ' ALA . . . . . 0.906 ' HB3' ' HB3' ' A' ' 17' ' ' TYR . . . -131.45 144.38 51.13 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.519 1.137 . . . . 0.0 109.317 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 7' ' ' TYR . . . . . 0.539 ' O ' ' HB1' ' B' ' 36' ' ' ALA . 0.6 OUTLIER -142.96 108.62 5.1 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.504 1.127 . . . . 0.0 111.012 179.999 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 8' ' ' VAL . . . . . 0.496 HG13 ' HB3' ' B' ' 37' ' ' TYR . 47.5 t -110.8 145.71 16.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.503 1.127 . . . . 0.0 109.282 -179.967 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 9' ' ' ARG . . . . . 0.902 ' HB3' HG22 ' B' ' 38' ' ' VAL . 9.6 ttt-85 -160.23 113.42 2.11 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.466 1.104 . . . . 0.0 110.282 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 10' ' ' ILE . . . . . 0.458 ' O ' ' N ' ' A' ' 12' ' ' GLY . 1.3 mt -143.63 151.65 16.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.53 1.144 . . . . 0.0 109.292 -179.973 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 2.1 mpt_? 57.5 -84.98 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.552 1.157 . . . . 0.0 110.297 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 12' ' ' GLY . . . . . 0.458 ' N ' ' O ' ' A' ' 10' ' ' ILE . . . -161.56 26.08 0.26 Allowed Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.476 1.11 . . . . 0.0 111.029 179.997 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 40.7 t -121.07 126.63 75.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.508 0.77 . . . . 0.0 109.276 -179.945 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 14' ' ' LEU . . . . . 0.666 HD11 ' CG ' ' A' ' 16' ' ' ARG . 0.4 OUTLIER -100.75 113.6 26.64 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.505 1.128 . . . . 0.0 109.318 179.977 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 15' ' ' VAL . . . . . 0.604 ' N ' HD12 ' A' ' 14' ' ' LEU . 2.8 t -119.99 92.54 2.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.481 1.113 . . . . 0.0 109.287 -179.96 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 16' ' ' ARG . . . . . 0.666 ' CG ' HD11 ' A' ' 14' ' ' LEU . 24.6 mtp180 -102.55 117.64 35.14 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.512 1.133 . . . . 0.0 110.258 -179.949 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 17' ' ' TYR . . . . . 0.906 ' HB3' ' HB3' ' A' ' 6' ' ' ALA . 4.2 t80 -97.92 158.16 15.69 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.556 1.16 . . . . 0.0 111.011 179.992 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 1.4 ptp180 -151.3 158.25 43.58 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.49 1.119 . . . . 0.0 110.29 -179.974 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 19' ' ' ARG . . . . . 0.544 ' HB3' HG22 ' A' ' 4' ' ' VAL . 0.0 OUTLIER 179.72 154.99 0.54 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.494 1.121 . . . . 0.0 110.32 -179.988 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 94.0 m -150.31 158.02 43.7 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.447 1.092 . . . . 0.0 108.304 -179.974 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 21' ' ' TRP . . . . . 0.541 ' CZ3' ' HD2' ' A' ' 19' ' ' ARG . 1.6 m-90 . . . . . 0 C--N 1.324 -0.509 0 O-C-N 124.51 1.131 . . . . 0.0 108.002 179.997 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 31' ' ' ARG . . . . . 0.612 ' N ' ' CE3' ' A' ' 2' ' ' TRP . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 110.286 -0.264 . . . . 0.0 110.286 . . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 32' ' ' TRP . . . . . 0.573 ' CH2' ' HB2' ' A' ' 3' ' ' CYS . 29.5 m95 -135.4 102.91 5.3 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.52 1.137 . . . . 0.0 107.974 -179.975 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 33' ' ' CYS . . . . . 0.418 ' HA ' ' CB ' ' B' ' 50' ' ' CYS . 1.7 m -89.46 152.54 21.41 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.474 1.109 . . . . 0.0 108.337 179.962 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 34' ' ' VAL . . . . . 0.589 HG23 ' CE1' ' B' ' 47' ' ' TYR . 33.2 m -150.4 123.86 1.44 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.488 1.117 . . . . 0.0 109.264 -179.976 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 35' ' ' TYR . . . . . 0.452 ' O ' ' HA ' ' A' ' 6' ' ' ALA . 1.7 t80 -142.53 112.53 6.99 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.52 1.138 . . . . 0.0 111.008 179.96 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 36' ' ' ALA . . . . . 0.539 ' HB1' ' O ' ' A' ' 7' ' ' TYR . . . -134.98 151.83 51.19 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.459 1.1 . . . . 0.0 109.309 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 37' ' ' TYR . . . . . 0.496 ' HB3' HG13 ' A' ' 8' ' ' VAL . 13.8 t80 -143.66 78.4 1.59 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.426 1.079 . . . . 0.0 110.989 -179.986 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 38' ' ' VAL . . . . . 0.902 HG22 ' HB3' ' A' ' 9' ' ' ARG . 95.3 t -102.36 137.59 29.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.52 1.137 . . . . 0.0 109.301 -179.99 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 39' ' ' ARG . . . . . . . . . . . . . 12.8 ttp180 -126.31 133.33 51.42 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.497 1.123 . . . . 0.0 110.308 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 40' ' ' ILE . . . . . 0.547 ' O ' ' N ' ' B' ' 42' ' ' GLY . 2.6 mp -138.18 161.7 31.51 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.562 1.164 . . . . 0.0 109.308 179.954 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 41' ' ' ARG . . . . . 0.414 ' N ' HG22 ' B' ' 40' ' ' ILE . 0.5 OUTLIER 39.72 -91.25 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.478 1.111 . . . . 0.0 110.284 179.993 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' B' B ' 42' ' ' GLY . . . . . 0.547 ' N ' ' O ' ' B' ' 40' ' ' ILE . . . -151.49 36.64 0.86 Allowed Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.532 1.145 . . . . 0.0 111.043 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 43' ' ' VAL . . . . . . . . . . . . . 1.1 t -139.23 129.2 31.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.477 0.751 . . . . 0.0 109.293 -179.985 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 44' ' ' LEU . . . . . 0.574 HD11 ' HB2' ' B' ' 46' ' ' ARG . 2.3 tp -96.31 112.6 24.29 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.534 1.146 . . . . 0.0 109.305 179.955 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 45' ' ' VAL . . . . . . . . . . . . . 2.5 t -99.33 82.82 0.97 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.473 1.108 . . . . 0.0 109.295 179.983 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' B' B ' 46' ' ' ARG . . . . . 0.574 ' HB2' HD11 ' B' ' 44' ' ' LEU . 7.6 ttp180 -105.7 152.53 23.04 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.485 1.116 . . . . 0.0 110.288 -179.987 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 47' ' ' TYR . . . . . 0.589 ' CE1' HG23 ' B' ' 34' ' ' VAL . 6.6 t80 -139.65 141.55 37.04 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.512 1.132 . . . . 0.0 110.98 179.966 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 48' ' ' ARG . . . . . 0.54 HH21 ' NH2' ' B' ' 46' ' ' ARG . 0.0 OUTLIER -150.62 103.72 3.14 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.539 1.15 . . . . 0.0 110.297 -179.984 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' B' B ' 49' ' ' ARG . . . . . 0.413 ' HD2' ' N ' ' B' ' 50' ' ' CYS . 0.6 OUTLIER 179.77 167.26 1.2 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.492 1.12 . . . . 0.0 110.294 179.999 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' B' B ' 50' ' ' CYS . . . . . 0.424 ' HA ' ' O ' ' B' ' 32' ' ' TRP . 3.0 m -141.08 131.17 24.71 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.53 1.144 . . . . 0.0 108.31 -179.988 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' B' B ' 51' ' ' TRP . . . . . 0.488 ' C ' ' CE3' ' B' ' 51' ' ' TRP . 1.0 OUTLIER . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.545 1.153 . . . . 0.0 108.026 179.977 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 110.332 -0.248 . . . . 0.0 110.332 . . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 2' ' ' TRP . . . . . 0.598 ' CD2' ' N ' ' B' ' 31' ' ' ARG . 3.8 m95 -108.86 129.29 55.4 Favored 'General case' 0 C--N 1.325 -0.466 0 N-CA-C 108.03 -1.1 . . . . 0.0 108.03 -179.998 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 3' ' ' CYS . . . . . 0.575 ' HB2' ' CZ2' ' B' ' 32' ' ' TRP . 1.8 m -129.55 171.65 12.37 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.501 1.126 . . . . 0.0 108.28 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 4' ' ' VAL . . . . . 0.584 HG22 ' HB3' ' A' ' 19' ' ' ARG . 1.7 m -150.05 121.83 1.25 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.476 1.11 . . . . 0.0 109.281 179.993 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 5' ' ' TYR . . . . . 0.403 ' O ' ' HA ' ' B' ' 34' ' ' VAL . 2.2 m-85 -115.49 130.53 56.91 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.483 1.115 . . . . 0.0 110.995 -179.99 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 6' ' ' ALA . . . . . 0.779 ' HB3' ' HB3' ' A' ' 17' ' ' TYR . . . -125.87 144.61 50.59 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.519 1.137 . . . . 0.0 109.331 -179.986 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 7' ' ' TYR . . . . . 0.572 ' O ' ' HB1' ' B' ' 36' ' ' ALA . 12.2 t80 -139.07 112.53 8.23 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.534 1.146 . . . . 0.0 111.013 -179.951 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 8' ' ' VAL . . . . . 0.473 HG13 ' HB3' ' B' ' 37' ' ' TYR . 91.6 t -109.01 140.28 28.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.467 1.105 . . . . 0.0 109.287 -179.944 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 9' ' ' ARG . . . . . 0.908 ' HB3' HG22 ' B' ' 38' ' ' VAL . 0.2 OUTLIER -151.31 110.54 3.93 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.499 1.125 . . . . 0.0 110.274 179.979 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 10' ' ' ILE . . . . . 0.456 ' O ' ' N ' ' A' ' 12' ' ' GLY . 1.2 mt -141.65 151.26 19.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.482 1.114 . . . . 0.0 109.307 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 3.7 mpt_? 57.55 -84.89 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.463 1.102 . . . . 0.0 110.261 179.94 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 12' ' ' GLY . . . . . 0.456 ' N ' ' O ' ' A' ' 10' ' ' ILE . . . -162.38 26.47 0.24 Allowed Glycine 0 CA--C 1.529 0.945 0 O-C-N 124.472 1.108 . . . . 0.0 111.055 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 40.3 t -123.7 126.33 72.66 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.466 0.745 . . . . 0.0 109.322 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 14' ' ' LEU . . . . . 0.563 HD12 ' N ' ' A' ' 15' ' ' VAL . 0.6 OUTLIER -101.1 112.59 25.1 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.504 1.128 . . . . 0.0 109.32 -179.988 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 15' ' ' VAL . . . . . 0.563 ' N ' HD12 ' A' ' 14' ' ' LEU . 1.9 t -113.17 92.96 2.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.507 1.129 . . . . 0.0 109.267 -179.944 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 16' ' ' ARG . . . . . 0.625 ' NH2' HH21 ' A' ' 18' ' ' ARG . 5.5 mtm105 -93.92 110.54 22.2 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.458 1.099 . . . . 0.0 110.249 -179.98 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 17' ' ' TYR . . . . . 0.779 ' HB3' ' HB3' ' A' ' 6' ' ' ALA . 3.8 t80 -96.1 159.15 15.11 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.534 1.146 . . . . 0.0 111.011 179.975 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 18' ' ' ARG . . . . . 0.625 HH21 ' NH2' ' A' ' 16' ' ' ARG . 0.1 OUTLIER -151.16 165.86 32.61 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.463 1.102 . . . . 0.0 110.293 179.99 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 19' ' ' ARG . . . . . 0.584 ' HB3' HG22 ' A' ' 4' ' ' VAL . 0.1 OUTLIER 179.7 155.77 0.57 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.479 1.112 . . . . 0.0 110.306 179.979 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 74.2 m -150.19 165.95 31.35 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.486 1.116 . . . . 0.0 108.318 179.975 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 21' ' ' TRP . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.494 1.122 . . . . 0.0 108.024 179.968 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 31' ' ' ARG . . . . . 0.598 ' N ' ' CD2' ' A' ' 2' ' ' TRP . 7.3 mmt180 . . . . . 0 N--CA 1.452 -0.342 0 N-CA-C 110.343 -0.243 . . . . 0.0 110.343 . . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 32' ' ' TRP . . . . . 0.575 ' CZ2' ' HB2' ' A' ' 3' ' ' CYS . 27.0 m95 -140.75 102.15 4.23 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.54 1.15 . . . . 0.0 108.007 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 33' ' ' CYS . . . . . . . . . . . . . 1.7 m -89.03 155.7 19.31 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.498 1.124 . . . . 0.0 108.298 179.974 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 34' ' ' VAL . . . . . 0.682 HG21 ' CE2' ' B' ' 47' ' ' TYR . 13.3 m -150.54 121.33 1.08 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.44 1.087 . . . . 0.0 109.337 179.977 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 35' ' ' TYR . . . . . 0.48 ' O ' ' HB1' ' A' ' 6' ' ' ALA . 13.6 t80 -138.68 113.87 9.46 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.469 1.105 . . . . 0.0 111.048 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 36' ' ' ALA . . . . . 0.572 ' HB1' ' O ' ' A' ' 7' ' ' TYR . . . -130.12 150.75 51.24 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.469 1.105 . . . . 0.0 109.347 179.982 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 37' ' ' TYR . . . . . 0.579 ' OH ' HD22 ' B' ' 44' ' ' LEU . 25.4 t80 -135.91 82.8 1.97 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.475 1.11 . . . . 0.0 110.96 -179.993 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 38' ' ' VAL . . . . . 0.908 HG22 ' HB3' ' A' ' 9' ' ' ARG . 94.2 t -102.62 140.26 21.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.453 1.096 . . . . 0.0 109.324 179.954 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 39' ' ' ARG . . . . . . . . . . . . . 1.3 ttp180 -136.22 136.92 40.31 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.561 1.163 . . . . 0.0 110.268 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 40' ' ' ILE . . . . . 0.534 ' O ' ' N ' ' B' ' 42' ' ' GLY . 0.6 OUTLIER -146.43 155.59 12.02 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.469 1.106 . . . . 0.0 109.294 -179.992 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' B' B ' 41' ' ' ARG . . . . . . . . . . . . . 15.3 mmm-85 51.22 -85.98 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.496 1.123 . . . . 0.0 110.33 -179.969 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 42' ' ' GLY . . . . . 0.534 ' N ' ' O ' ' B' ' 40' ' ' ILE . . . -159.48 29.6 0.4 Allowed Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.441 1.088 . . . . 0.0 110.976 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 43' ' ' VAL . . . . . . . . . . . . . 1.0 OUTLIER -132.43 125.76 54.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.503 0.766 . . . . 0.0 109.284 179.993 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 44' ' ' LEU . . . . . 0.73 HD11 ' HG2' ' B' ' 46' ' ' ARG . 2.2 tp -100.27 117.7 35.02 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.534 1.146 . . . . 0.0 109.311 -179.986 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 45' ' ' VAL . . . . . . . . . . . . . 2.7 t -101.63 105.83 18.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.496 1.123 . . . . 0.0 109.298 -179.971 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' B' B ' 46' ' ' ARG . . . . . 0.73 ' HG2' HD11 ' B' ' 44' ' ' LEU . 1.7 mtm105 -108.16 115.49 30.21 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.532 1.145 . . . . 0.0 110.306 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 47' ' ' TYR . . . . . 0.682 ' CE2' HG21 ' B' ' 34' ' ' VAL . 6.7 t80 -100.12 136.19 40.4 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.492 1.12 . . . . 0.0 110.994 -179.994 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 48' ' ' ARG . . . . . 0.42 ' CD ' ' O ' ' B' ' 48' ' ' ARG . 0.0 OUTLIER -149.96 119.44 6.92 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.456 1.098 . . . . 0.0 110.285 -179.99 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' B' B ' 49' ' ' ARG . . . . . 0.563 ' CD ' ' N ' ' B' ' 50' ' ' CYS . 0.0 OUTLIER -164.68 150.56 10.3 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.461 1.101 . . . . 0.0 110.324 179.997 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' B' B ' 50' ' ' CYS . . . . . 0.563 ' N ' ' CD ' ' B' ' 49' ' ' ARG . 58.7 m -144.48 136.55 26.16 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.486 1.116 . . . . 0.0 108.292 -179.987 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' B' B ' 51' ' ' TRP . . . . . 0.436 ' CE3' ' O ' ' B' ' 51' ' ' TRP . 2.2 t90 . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.514 1.134 . . . . 0.0 108.003 179.965 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 1' ' ' ARG . . . . . 0.459 ' C ' ' CE3' ' A' ' 2' ' ' TRP . 8.4 mpt_? . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 110.29 -0.263 . . . . 0.0 110.29 . . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 2' ' ' TRP . . . . . 0.488 ' CE3' ' N ' ' A' ' 2' ' ' TRP . 0.8 OUTLIER -89.95 133.08 34.99 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.494 1.121 . . . . 0.0 107.981 179.988 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 3' ' ' CYS . . . . . 0.57 ' HB2' ' CZ2' ' B' ' 32' ' ' TRP . 1.7 m -106.44 168.44 9.16 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.562 1.163 . . . . 0.0 108.27 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 4' ' ' VAL . . . . . 0.508 ' CG2' ' O ' ' A' ' 4' ' ' VAL . 0.9 OUTLIER -147.37 115.09 1.07 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.491 1.12 . . . . 0.0 109.327 179.956 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 5' ' ' TYR . . . . . 0.412 ' O ' ' HA ' ' B' ' 34' ' ' VAL . 3.1 m-30 -99.27 118.09 35.18 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.509 1.131 . . . . 0.0 111.0 -179.978 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 6' ' ' ALA . . . . . 0.682 ' HB3' ' HB3' ' A' ' 17' ' ' TYR . . . -116.46 146.79 42.29 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.497 1.123 . . . . 0.0 109.294 -179.999 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 7' ' ' TYR . . . . . 0.57 ' CD2' ' HG2' ' A' ' 16' ' ' ARG . 25.0 t80 -148.03 105.73 3.69 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.497 1.123 . . . . 0.0 111.008 179.975 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 8' ' ' VAL . . . . . 0.518 HG13 ' HB3' ' B' ' 37' ' ' TYR . 92.4 t -104.6 143.86 15.47 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.554 1.159 . . . . 0.0 109.29 179.995 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 9' ' ' ARG . . . . . 0.765 ' HB3' HG22 ' B' ' 38' ' ' VAL . 0.1 OUTLIER -155.74 107.69 2.6 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.524 1.14 . . . . 0.0 110.264 -179.947 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 10' ' ' ILE . . . . . 0.461 ' O ' ' N ' ' A' ' 12' ' ' GLY . 0.9 OUTLIER -137.08 149.36 26.15 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.514 1.134 . . . . 0.0 109.263 -179.998 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 2.8 mpt_? 58.65 -83.62 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.507 1.13 . . . . 0.0 110.294 179.951 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 12' ' ' GLY . . . . . 0.461 ' N ' ' O ' ' A' ' 10' ' ' ILE . . . -162.26 26.62 0.24 Allowed Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.527 1.142 . . . . 0.0 110.981 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 38.3 t -121.32 123.34 69.56 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.503 0.767 . . . . 0.0 109.309 179.955 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 14' ' ' LEU . . . . . 0.603 HD12 ' N ' ' A' ' 15' ' ' VAL . 0.4 OUTLIER -101.37 113.73 27.08 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.484 1.115 . . . . 0.0 109.322 -179.991 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 15' ' ' VAL . . . . . 0.603 ' N ' HD12 ' A' ' 14' ' ' LEU . 3.2 t -114.86 91.3 1.73 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.505 1.128 . . . . 0.0 109.346 179.959 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 16' ' ' ARG . . . . . 0.57 ' HG2' ' CD2' ' A' ' 7' ' ' TYR . 55.9 mtm-85 -94.53 117.3 29.91 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.509 1.131 . . . . 0.0 110.273 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 17' ' ' TYR . . . . . 0.682 ' HB3' ' HB3' ' A' ' 6' ' ' ALA . 4.4 t80 -111.04 157.51 19.88 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.464 1.103 . . . . 0.0 111.034 179.919 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -152.91 87.15 1.27 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.448 1.093 . . . . 0.0 110.292 179.974 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -93.54 152.25 19.16 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.479 1.112 . . . . 0.0 110.279 -179.997 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 74.2 m -151.08 140.5 21.46 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.478 1.111 . . . . 0.0 108.283 179.968 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 21' ' ' TRP . . . . . 0.408 ' CZ3' ' CD1' ' A' ' 2' ' ' TRP . 10.1 p-90 . . . . . 0 C--N 1.326 -0.448 0 O-C-N 124.479 1.112 . . . . 0.0 108.004 179.982 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 31' ' ' ARG . . . . . . . . . . . . . 1.7 tpp180 . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 110.26 -0.274 . . . . 0.0 110.26 . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' B' B ' 32' ' ' TRP . . . . . 0.57 ' CZ2' ' HB2' ' A' ' 3' ' ' CYS . 19.8 m95 -146.62 99.96 3.28 Favored 'General case' 0 C--N 1.325 -0.464 0 N-CA-C 107.963 -1.125 . . . . 0.0 107.963 -179.972 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 33' ' ' CYS . . . . . 0.412 ' O ' ' HA ' ' A' ' 4' ' ' VAL . 1.7 m -89.42 161.82 16.09 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.488 1.118 . . . . 0.0 108.306 179.957 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 34' ' ' VAL . . . . . 0.842 HG21 ' CZ ' ' B' ' 47' ' ' TYR . 21.9 m -150.35 119.25 0.92 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.545 1.153 . . . . 0.0 109.282 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 35' ' ' TYR . . . . . 0.441 ' O ' ' HA ' ' A' ' 6' ' ' ALA . 2.4 t80 -132.03 109.29 9.92 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.493 1.121 . . . . 0.0 110.971 -179.975 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 36' ' ' ALA . . . . . 0.566 ' HB1' ' O ' ' A' ' 7' ' ' TYR . . . -126.42 145.73 50.35 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.546 1.153 . . . . 0.0 109.319 -179.978 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 37' ' ' TYR . . . . . 0.557 ' OH ' HD22 ' B' ' 44' ' ' LEU . 20.7 t80 -131.96 80.59 1.92 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.497 1.123 . . . . 0.0 110.985 -179.99 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 38' ' ' VAL . . . . . 0.765 HG22 ' HB3' ' A' ' 9' ' ' ARG . 94.5 t -98.18 140.89 17.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.514 1.134 . . . . 0.0 109.289 179.977 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 39' ' ' ARG . . . . . 0.435 ' HB3' HG23 ' A' ' 10' ' ' ILE . 1.1 ttp180 -141.12 136.01 31.48 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.522 1.139 . . . . 0.0 110.299 179.954 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 40' ' ' ILE . . . . . 0.525 ' O ' ' N ' ' B' ' 42' ' ' GLY . 0.5 OUTLIER -149.8 156.72 6.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.499 1.125 . . . . 0.0 109.301 179.956 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' B' B ' 41' ' ' ARG . . . . . . . . . . . . . 18.3 mmm180 54.72 -83.32 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.497 1.123 . . . . 0.0 110.294 179.995 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 42' ' ' GLY . . . . . 0.525 ' N ' ' O ' ' B' ' 40' ' ' ILE . . . -164.08 27.69 0.21 Allowed Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.502 1.126 . . . . 0.0 111.006 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 43' ' ' VAL . . . . . . . . . . . . . 1.0 OUTLIER -131.53 127.22 59.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.519 0.776 . . . . 0.0 109.331 179.956 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 44' ' ' LEU . . . . . 0.668 HD11 ' HG2' ' B' ' 46' ' ' ARG . 2.4 tp -100.22 116.85 33.17 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.518 1.136 . . . . 0.0 109.252 -179.915 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 45' ' ' VAL . . . . . . . . . . . . . 2.4 t -101.6 104.21 16.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.502 1.126 . . . . 0.0 109.308 179.973 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' B' B ' 46' ' ' ARG . . . . . 0.668 ' HG2' HD11 ' B' ' 44' ' ' LEU . 25.5 mtm180 -103.87 118.04 35.75 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.481 1.113 . . . . 0.0 110.294 -179.985 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 47' ' ' TYR . . . . . 0.842 ' CZ ' HG21 ' B' ' 34' ' ' VAL . 5.0 t80 -97.15 136.97 36.9 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.463 1.102 . . . . 0.0 111.059 179.996 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 48' ' ' ARG . . . . . 0.476 ' C ' ' CD ' ' B' ' 48' ' ' ARG . 1.0 OUTLIER -150.34 113.32 4.81 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.49 1.119 . . . . 0.0 110.287 -179.955 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' B' B ' 49' ' ' ARG . . . . . 0.573 ' CD ' ' N ' ' B' ' 50' ' ' CYS . 0.0 OUTLIER -154.56 150.43 27.74 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.487 1.117 . . . . 0.0 110.309 179.981 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' B' B ' 50' ' ' CYS . . . . . 0.573 ' N ' ' CD ' ' B' ' 49' ' ' ARG . 56.5 m -148.95 137.27 20.97 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.461 1.101 . . . . 0.0 108.295 -179.954 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' B' B ' 51' ' ' TRP . . . . . . . . . . . . . 4.6 t90 . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.473 1.108 . . . . 0.0 108.039 179.933 . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 1' ' ' ARG . . . . . 0.483 ' O ' ' CE3' ' A' ' 2' ' ' TRP . 1.3 mmt-85 . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 110.283 -0.266 . . . . 0.0 110.283 . . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 2' ' ' TRP . . . . . 0.657 ' CE3' ' N ' ' B' ' 31' ' ' ARG . 5.6 m95 -116.44 121.49 42.02 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.508 1.13 . . . . 0.0 107.969 -179.979 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 3' ' ' CYS . . . . . 0.563 ' HB2' ' CH2' ' B' ' 32' ' ' TRP . 11.4 m -134.88 175.52 9.49 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.53 1.144 . . . . 0.0 108.315 179.973 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 4' ' ' VAL . . . . . 0.659 HG22 ' HB3' ' A' ' 19' ' ' ARG . 0.9 OUTLIER -149.18 129.4 4.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.481 1.113 . . . . 0.0 109.294 179.956 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 1.8 m-85 -123.48 130.61 52.95 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.452 1.095 . . . . 0.0 110.989 -179.978 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 6' ' ' ALA . . . . . 0.715 ' HB3' ' HB3' ' A' ' 17' ' ' TYR . . . -126.89 144.93 50.85 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.489 1.118 . . . . 0.0 109.311 180.0 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 7' ' ' TYR . . . . . 0.834 ' CE2' HG21 ' B' ' 38' ' ' VAL . 27.8 t80 -137.24 97.54 3.51 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.51 1.131 . . . . 0.0 110.968 -179.939 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 98.3 t -100.61 140.67 18.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.455 1.097 . . . . 0.0 109.32 179.96 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 9' ' ' ARG . . . . . 0.808 ' HB3' HG22 ' B' ' 38' ' ' VAL . 5.1 ttt-85 -153.97 114.15 3.91 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.489 1.118 . . . . 0.0 110.299 -179.994 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 10' ' ' ILE . . . . . 0.447 ' O ' ' N ' ' A' ' 12' ' ' GLY . 1.3 mt -144.05 152.73 15.73 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.464 1.103 . . . . 0.0 109.261 -179.957 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 1.9 mpt_? 58.2 -84.51 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.517 1.136 . . . . 0.0 110.3 179.977 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 12' ' ' GLY . . . . . 0.447 ' N ' ' O ' ' A' ' 10' ' ' ILE . . . -163.57 27.17 0.22 Allowed Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.493 1.121 . . . . 0.0 111.027 179.987 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 41.5 t -125.64 128.49 72.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.489 0.758 . . . . 0.0 109.301 179.979 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 14' ' ' LEU . . . . . 0.587 HD12 ' N ' ' A' ' 15' ' ' VAL . 0.7 OUTLIER -100.66 113.51 26.43 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.469 1.105 . . . . 0.0 109.292 -179.978 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 15' ' ' VAL . . . . . 0.587 ' N ' HD12 ' A' ' 14' ' ' LEU . 1.6 t -112.01 92.91 2.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.442 1.089 . . . . 0.0 109.336 179.98 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 16' ' ' ARG . . . . . 0.585 ' HG3' HD11 ' A' ' 14' ' ' LEU . 37.4 mtp85 -96.07 109.99 22.31 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.513 1.133 . . . . 0.0 110.358 179.988 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 17' ' ' TYR . . . . . 0.715 ' HB3' ' HB3' ' A' ' 6' ' ' ALA . 4.2 t80 -97.08 159.44 14.91 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.489 1.118 . . . . 0.0 110.957 -179.956 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 12.5 ptt180 -151.97 173.26 15.07 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.485 1.116 . . . . 0.0 110.251 -179.998 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 19' ' ' ARG . . . . . 0.659 ' HB3' HG22 ' A' ' 4' ' ' VAL . 0.0 OUTLIER 179.56 152.51 0.42 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.524 1.14 . . . . 0.0 110.302 179.954 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 69.7 m -150.61 159.97 44.14 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.517 1.136 . . . . 0.0 108.301 -179.967 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 21' ' ' TRP . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 C--N 1.326 -0.45 0 N-CA-C 108.01 -1.108 . . . . 0.0 108.01 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 31' ' ' ARG . . . . . 0.657 ' N ' ' CE3' ' A' ' 2' ' ' TRP . 1.0 OUTLIER . . . . . 0 N--CA 1.453 -0.28 0 N-CA-C 110.324 -0.25 . . . . 0.0 110.324 . . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 32' ' ' TRP . . . . . 0.563 ' CH2' ' HB2' ' A' ' 3' ' ' CYS . 27.7 m95 -131.06 105.28 7.61 Favored 'General case' 0 C--N 1.325 -0.485 0 N-CA-C 107.954 -1.128 . . . . 0.0 107.954 -179.931 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 33' ' ' CYS . . . . . 0.4 ' C ' HG13 ' B' ' 34' ' ' VAL . 1.7 m -89.93 153.83 20.32 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.51 1.131 . . . . 0.0 108.259 179.991 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 34' ' ' VAL . . . . . 0.479 HG21 ' CZ ' ' B' ' 47' ' ' TYR . 11.2 m -150.59 122.69 1.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.491 1.119 . . . . 0.0 109.325 179.979 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 35' ' ' TYR . . . . . 0.451 ' O ' ' HA ' ' A' ' 6' ' ' ALA . 4.7 t80 -144.25 116.19 8.32 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.485 1.116 . . . . 0.0 110.972 -179.977 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 36' ' ' ALA . . . . . 0.496 ' HB1' ' O ' ' A' ' 7' ' ' TYR . . . -132.42 144.17 50.32 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.552 1.157 . . . . 0.0 109.297 179.958 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 37' ' ' TYR . . . . . 0.546 ' OH ' HD22 ' B' ' 44' ' ' LEU . 23.5 t80 -133.7 82.0 1.96 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.438 1.086 . . . . 0.0 110.989 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 38' ' ' VAL . . . . . 0.834 HG21 ' CE2' ' A' ' 7' ' ' TYR . 93.8 t -101.43 142.2 16.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.52 1.137 . . . . 0.0 109.285 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 39' ' ' ARG . . . . . . . . . . . . . 1.5 ttp180 -137.55 137.71 38.87 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.464 1.102 . . . . 0.0 110.314 -179.998 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 40' ' ' ILE . . . . . 0.539 ' O ' ' N ' ' B' ' 42' ' ' GLY . 0.6 OUTLIER -150.28 155.12 7.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.538 1.149 . . . . 0.0 109.311 -179.99 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' B' B ' 41' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER 53.43 -83.78 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.503 1.127 . . . . 0.0 110.31 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 42' ' ' GLY . . . . . 0.539 ' N ' ' O ' ' B' ' 40' ' ' ILE . . . -162.19 27.41 0.26 Allowed Glycine 0 CA--C 1.529 0.952 0 O-C-N 124.498 1.123 . . . . 0.0 111.035 179.986 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 43' ' ' VAL . . . . . . . . . . . . . 1.0 OUTLIER -131.66 128.9 61.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.443 0.731 . . . . 0.0 109.302 -179.97 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 44' ' ' LEU . . . . . 0.546 HD22 ' OH ' ' B' ' 37' ' ' TYR . 2.6 tp -100.03 113.19 25.61 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.472 1.107 . . . . 0.0 109.306 179.992 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 45' ' ' VAL . . . . . . . . . . . . . 2.2 t -89.91 96.94 6.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.527 1.142 . . . . 0.0 109.299 -179.98 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' B' B ' 46' ' ' ARG . . . . . 0.479 ' HG3' HD11 ' B' ' 44' ' ' LEU . 30.3 mtm180 -98.11 141.79 30.61 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.542 1.151 . . . . 0.0 110.277 -179.972 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 47' ' ' TYR . . . . . 0.479 ' CZ ' HG21 ' B' ' 34' ' ' VAL . 4.6 t80 -139.78 135.84 33.47 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.536 1.147 . . . . 0.0 110.989 -179.995 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 48' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -150.3 134.81 17.33 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.476 1.11 . . . . 0.0 110.261 -180.0 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 49' ' ' ARG . . . . . 0.563 ' CD ' ' N ' ' B' ' 50' ' ' CYS . 0.0 OUTLIER -175.35 149.53 1.04 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.476 1.11 . . . . 0.0 110.296 -179.997 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' B' B ' 50' ' ' CYS . . . . . 0.563 ' N ' ' CD ' ' B' ' 49' ' ' ARG . 64.1 m -150.36 138.55 20.3 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.485 1.115 . . . . 0.0 108.282 -179.966 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' B' B ' 51' ' ' TRP . . . . . 0.596 ' CE3' ' O ' ' B' ' 51' ' ' TRP . 5.6 t90 . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.554 1.159 . . . . 0.0 108.022 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 1' ' ' ARG . . . . . 0.547 ' O ' ' CE3' ' A' ' 2' ' ' TRP . 4.0 tpm_? . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 110.281 -0.266 . . . . 0.0 110.281 . . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 2' ' ' TRP . . . . . 0.763 ' CD1' ' CZ3' ' A' ' 21' ' ' TRP . 5.8 m95 -121.06 128.53 52.71 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.571 1.169 . . . . 0.0 107.948 -179.964 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 3' ' ' CYS . . . . . 0.573 ' HB2' ' CH2' ' B' ' 32' ' ' TRP . 1.7 m -148.78 158.36 44.1 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.489 1.118 . . . . 0.0 108.28 179.96 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 4' ' ' VAL . . . . . 0.567 HG22 ' HB3' ' A' ' 19' ' ' ARG . 2.2 m -145.1 122.79 4.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.529 1.143 . . . . 0.0 109.291 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 8.8 m-85 -113.88 142.18 46.42 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.513 1.133 . . . . 0.0 111.027 179.931 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 6' ' ' ALA . . . . . 0.951 ' HB3' ' HB3' ' A' ' 17' ' ' TYR . . . -136.94 141.05 42.64 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.456 1.098 . . . . 0.0 109.331 -179.966 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 7' ' ' TYR . . . . . 0.608 ' HE1' HD13 ' A' ' 14' ' ' LEU . 1.2 t80 -140.79 93.77 2.64 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.493 1.121 . . . . 0.0 110.974 -179.966 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 8' ' ' VAL . . . . . 0.885 HG13 ' HB3' ' B' ' 37' ' ' TYR . 2.4 t -99.7 125.2 53.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.475 1.109 . . . . 0.0 109.289 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 9' ' ' ARG . . . . . 0.438 ' C ' ' CG1' ' A' ' 10' ' ' ILE . 40.3 ttt-85 -141.28 128.27 20.68 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.481 1.113 . . . . 0.0 110.313 -179.977 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 10' ' ' ILE . . . . . 0.462 ' O ' ' N ' ' A' ' 12' ' ' GLY . 1.4 mt -150.53 153.04 10.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.488 1.118 . . . . 0.0 109.338 -179.991 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 9.1 mmt180 53.55 -88.63 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.463 1.102 . . . . 0.0 110.312 -179.946 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 12' ' ' GLY . . . . . 0.462 ' N ' ' O ' ' A' ' 10' ' ' ILE . . . -154.89 21.82 0.6 Allowed Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.445 1.091 . . . . 0.0 111.026 -179.975 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 38.8 t -112.13 123.89 68.32 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.498 0.763 . . . . 0.0 109.267 -179.972 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 14' ' ' LEU . . . . . 0.86 HD11 ' CG ' ' A' ' 16' ' ' ARG . 0.3 OUTLIER -101.11 117.86 35.84 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.507 1.129 . . . . 0.0 109.314 179.979 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 15' ' ' VAL . . . . . 0.824 ' N ' HD12 ' A' ' 14' ' ' LEU . 2.8 t -129.37 98.94 4.31 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.457 1.098 . . . . 0.0 109.318 179.978 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 16' ' ' ARG . . . . . 0.86 ' CG ' HD11 ' A' ' 14' ' ' LEU . 26.7 mtp180 -104.94 121.61 44.08 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.54 1.15 . . . . 0.0 110.353 179.985 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 17' ' ' TYR . . . . . 0.951 ' HB3' ' HB3' ' A' ' 6' ' ' ALA . 4.2 t80 -102.62 156.4 17.65 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.486 1.116 . . . . 0.0 111.007 -179.948 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -151.46 162.0 41.71 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.503 1.127 . . . . 0.0 110.306 179.981 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 19' ' ' ARG . . . . . 0.567 ' HB3' HG22 ' A' ' 4' ' ' VAL . 0.0 OUTLIER 179.88 152.92 0.47 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.503 1.127 . . . . 0.0 110.326 -179.995 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 99.1 m -150.29 157.61 43.26 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.527 1.142 . . . . 0.0 108.301 -179.953 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 21' ' ' TRP . . . . . 0.763 ' CZ3' ' CD1' ' A' ' 2' ' ' TRP . 2.6 t90 . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.512 1.133 . . . . 0.0 108.004 -179.951 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 31' ' ' ARG . . . . . 0.6 ' N ' ' CD2' ' A' ' 2' ' ' TRP . 0.7 OUTLIER . . . . . 0 N--CA 1.453 -0.308 0 N-CA-C 110.268 -0.271 . . . . 0.0 110.268 . . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 32' ' ' TRP . . . . . 0.573 ' CH2' ' HB2' ' A' ' 3' ' ' CYS . 31.9 m95 -130.26 152.97 49.1 Favored 'General case' 0 C--N 1.325 -0.478 0 N-CA-C 107.962 -1.125 . . . . 0.0 107.962 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 33' ' ' CYS . . . . . 0.465 ' HB2' ' CG1' ' A' ' 4' ' ' VAL . 1.6 m -148.84 152.68 36.9 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.525 1.14 . . . . 0.0 108.341 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 34' ' ' VAL . . . . . 0.907 HG21 ' CE2' ' B' ' 47' ' ' TYR . 3.2 m -150.67 120.6 0.97 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.507 1.129 . . . . 0.0 109.289 -179.966 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 35' ' ' TYR . . . . . 0.453 ' O ' ' HA ' ' A' ' 6' ' ' ALA . 3.8 t80 -141.1 106.25 4.99 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.53 1.144 . . . . 0.0 111.036 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 36' ' ' ALA . . . . . . . . . . . . . . . -127.61 156.11 42.81 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.533 1.146 . . . . 0.0 109.319 -179.971 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 37' ' ' TYR . . . . . 0.885 ' HB3' HG13 ' A' ' 8' ' ' VAL . 7.1 t80 -150.03 72.31 1.11 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.47 1.106 . . . . 0.0 110.973 -179.97 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 38' ' ' VAL . . . . . 0.502 HG21 ' CE2' ' A' ' 7' ' ' TYR . 61.6 t -91.89 147.1 5.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.491 1.119 . . . . 0.0 109.285 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 39' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -141.14 136.79 32.22 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.503 1.127 . . . . 0.0 110.291 -179.966 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 40' ' ' ILE . . . . . 0.538 ' O ' ' N ' ' B' ' 42' ' ' GLY . 0.7 OUTLIER -150.56 154.45 8.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.503 1.127 . . . . 0.0 109.335 179.953 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' B' B ' 41' ' ' ARG . . . . . . . . . . . . . 13.0 mmm180 53.82 -83.32 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.494 1.121 . . . . 0.0 110.303 -179.984 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 42' ' ' GLY . . . . . 0.538 ' N ' ' O ' ' B' ' 40' ' ' ILE . . . -163.06 27.52 0.23 Allowed Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.525 1.141 . . . . 0.0 111.008 -179.985 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 43' ' ' VAL . . . . . . . . . . . . . 1.0 OUTLIER -131.81 128.58 60.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.49 0.759 . . . . 0.0 109.314 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 44' ' ' LEU . . . . . 0.664 HD21 ' CZ ' ' B' ' 37' ' ' TYR . 1.7 tp -100.18 117.3 34.13 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.121 . . . . 0.0 109.315 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 45' ' ' VAL . . . . . 0.453 ' N ' HD12 ' B' ' 44' ' ' LEU . 2.3 t -102.36 95.83 4.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.449 1.093 . . . . 0.0 109.337 179.99 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 46' ' ' ARG . . . . . . . . . . . . . 1.1 ptm180 -109.87 150.95 27.68 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.507 1.129 . . . . 0.0 110.296 -179.998 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' B' B ' 47' ' ' TYR . . . . . 0.907 ' CE2' HG21 ' B' ' 34' ' ' VAL . 4.4 t80 -139.73 142.86 36.81 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.523 1.139 . . . . 0.0 111.027 179.978 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 48' ' ' ARG . . . . . 0.476 ' CD ' ' C ' ' B' ' 47' ' ' TYR . 0.0 OUTLIER -150.09 112.19 4.62 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.512 1.132 . . . . 0.0 110.323 -179.978 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' B' B ' 49' ' ' ARG . . . . . 0.572 ' CD ' ' N ' ' B' ' 50' ' ' CYS . 0.0 OUTLIER -161.28 150.15 16.19 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.483 1.114 . . . . 0.0 110.296 -179.961 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' B' B ' 50' ' ' CYS . . . . . 0.572 ' N ' ' CD ' ' B' ' 49' ' ' ARG . 73.3 m -147.1 141.89 26.81 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.457 1.098 . . . . 0.0 108.33 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' B' B ' 51' ' ' TRP . . . . . 0.487 ' O ' ' CG ' ' B' ' 31' ' ' ARG . 4.7 t90 . . . . . 0 C--N 1.325 -0.457 0 O-C-N 124.515 1.134 . . . . 0.0 107.972 -179.967 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 1' ' ' ARG . . . . . 0.591 ' O ' ' CE3' ' A' ' 2' ' ' TRP . 1.3 mmm180 . . . . . 0 N--CA 1.453 -0.319 0 N-CA-C 110.284 -0.265 . . . . 0.0 110.284 . . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 2' ' ' TRP . . . . . 0.604 ' CD2' ' N ' ' B' ' 31' ' ' ARG . 15.2 m95 -128.59 126.68 40.78 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.524 1.14 . . . . 0.0 107.969 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 3' ' ' CYS . . . . . 0.567 ' HB2' ' CH2' ' B' ' 32' ' ' TRP . 1.8 m -131.64 171.88 12.93 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.465 1.103 . . . . 0.0 108.349 179.977 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 4' ' ' VAL . . . . . 0.548 HG22 ' HB3' ' A' ' 19' ' ' ARG . 2.0 m -150.33 119.53 0.95 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.479 1.112 . . . . 0.0 109.309 -179.974 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 2.6 m-85 -113.59 134.73 54.54 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.552 1.157 . . . . 0.0 110.991 179.981 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 6' ' ' ALA . . . . . 0.924 ' HB3' ' HB3' ' A' ' 17' ' ' TYR . . . -128.69 146.95 50.74 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.505 1.128 . . . . 0.0 109.292 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 7' ' ' TYR . . . . . 0.561 ' CD2' ' HG2' ' A' ' 16' ' ' ARG . 12.5 t80 -147.58 114.45 6.11 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.528 1.143 . . . . 0.0 111.045 179.97 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 8' ' ' VAL . . . . . 0.945 HG13 ' HB3' ' B' ' 37' ' ' TYR . 21.4 t -113.85 134.74 55.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.466 1.104 . . . . 0.0 109.303 -179.988 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 9' ' ' ARG . . . . . 0.581 ' HB3' HG22 ' B' ' 38' ' ' VAL . 0.2 OUTLIER -148.54 112.32 5.1 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.527 1.142 . . . . 0.0 110.266 -179.965 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 10' ' ' ILE . . . . . 0.991 HG23 ' HB3' ' B' ' 39' ' ' ARG . 1.4 mt -145.14 154.23 14.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.562 1.164 . . . . 0.0 109.287 179.984 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 4.2 mpt_? 57.43 -84.97 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.533 1.145 . . . . 0.0 110.287 179.979 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 12' ' ' GLY . . . . . 0.458 ' N ' ' O ' ' A' ' 10' ' ' ILE . . . -158.59 24.59 0.36 Allowed Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.489 1.118 . . . . 0.0 111.015 179.969 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 25.2 t -119.82 154.86 22.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.493 0.761 . . . . 0.0 109.279 179.995 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 14' ' ' LEU . . . . . 0.513 HD21 ' CE2' ' A' ' 7' ' ' TYR . 1.3 tp -139.15 111.31 7.41 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.543 1.152 . . . . 0.0 109.287 179.998 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 15' ' ' VAL . . . . . 0.484 ' N ' HD12 ' A' ' 14' ' ' LEU . 1.7 t -112.13 93.88 2.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.49 1.119 . . . . 0.0 109.319 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 16' ' ' ARG . . . . . 0.561 ' HG2' ' CD2' ' A' ' 7' ' ' TYR . 10.0 mtm180 -89.74 101.89 14.58 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.481 1.113 . . . . 0.0 110.317 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 17' ' ' TYR . . . . . 0.924 ' HB3' ' HB3' ' A' ' 6' ' ' ALA . 4.0 t80 -90.19 156.98 17.95 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.496 1.122 . . . . 0.0 111.006 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 24.6 mtt180 -150.79 162.92 39.82 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.537 1.148 . . . . 0.0 110.304 179.996 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 19' ' ' ARG . . . . . 0.548 ' HB3' HG22 ' A' ' 4' ' ' VAL . 0.0 OUTLIER 179.56 156.03 0.56 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.549 1.156 . . . . 0.0 110.276 179.995 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 73.4 m -150.12 161.22 42.81 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.523 1.139 . . . . 0.0 108.282 -179.968 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 21' ' ' TRP . . . . . 0.452 ' C ' ' CE3' ' A' ' 21' ' ' TRP . 1.3 t90 . . . . . 0 C--N 1.324 -0.514 0 O-C-N 124.514 1.134 . . . . 0.0 108.008 -180.0 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 31' ' ' ARG . . . . . 0.604 ' N ' ' CD2' ' A' ' 2' ' ' TRP . 1.5 mtm180 . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 110.301 -0.259 . . . . 0.0 110.301 . . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 32' ' ' TRP . . . . . 0.567 ' CH2' ' HB2' ' A' ' 3' ' ' CYS . 26.5 m95 -132.72 101.34 5.24 Favored 'General case' 0 C--N 1.325 -0.467 0 N-CA-C 107.957 -1.127 . . . . 0.0 107.957 -179.97 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 33' ' ' CYS . . . . . . . . . . . . . 1.7 m -89.46 154.09 20.31 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.455 1.097 . . . . 0.0 108.276 -179.966 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 34' ' ' VAL . . . . . 0.653 ' CG2' ' CE2' ' B' ' 47' ' ' TYR . 24.0 m -150.26 121.74 1.19 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.497 1.123 . . . . 0.0 109.264 179.981 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 35' ' ' TYR . . . . . 0.442 ' O ' ' HA ' ' A' ' 6' ' ' ALA . 2.8 t80 -139.0 109.18 6.41 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.469 1.105 . . . . 0.0 110.996 179.974 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 36' ' ' ALA . . . . . 0.54 ' HB1' ' O ' ' A' ' 7' ' ' TYR . . . -129.32 144.99 51.45 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.528 1.142 . . . . 0.0 109.237 -179.971 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 37' ' ' TYR . . . . . 0.945 ' HB3' HG13 ' A' ' 8' ' ' VAL . 13.6 t80 -129.74 82.38 2.07 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.491 1.12 . . . . 0.0 111.002 179.968 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 38' ' ' VAL . . . . . 0.581 HG22 ' HB3' ' A' ' 9' ' ' ARG . 75.3 t -96.78 141.02 16.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.463 1.102 . . . . 0.0 109.312 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 39' ' ' ARG . . . . . 0.991 ' HB3' HG23 ' A' ' 10' ' ' ILE . 1.6 ttm-85 -150.42 125.39 9.88 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.474 1.109 . . . . 0.0 110.338 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 40' ' ' ILE . . . . . 0.501 ' O ' ' N ' ' B' ' 42' ' ' GLY . 0.3 OUTLIER -147.91 161.57 7.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.529 1.143 . . . . 0.0 109.315 -179.977 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' B' B ' 41' ' ' ARG . . . . . 0.455 ' N ' ' CG2' ' B' ' 40' ' ' ILE . 17.8 mmm180 52.45 -87.06 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.517 1.135 . . . . 0.0 110.289 -180.0 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 42' ' ' GLY . . . . . 0.501 ' N ' ' O ' ' B' ' 40' ' ' ILE . . . -158.95 24.6 0.34 Allowed Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.529 1.143 . . . . 0.0 111.022 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 43' ' ' VAL . . . . . . . . . . . . . 0.8 OUTLIER -126.13 118.34 51.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.516 0.774 . . . . 0.0 109.281 -179.965 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 44' ' ' LEU . . . . . 0.839 HD11 ' CG ' ' B' ' 46' ' ' ARG . 3.2 tp -100.91 111.61 23.86 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.46 1.1 . . . . 0.0 109.326 179.97 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 45' ' ' VAL . . . . . . . . . . . . . 1.4 t -101.33 103.52 15.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.532 1.145 . . . . 0.0 109.275 179.997 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' B' B ' 46' ' ' ARG . . . . . 0.839 ' CG ' HD11 ' B' ' 44' ' ' LEU . 63.4 mtm180 -110.38 113.07 25.44 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.444 1.09 . . . . 0.0 110.316 179.979 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 47' ' ' TYR . . . . . 0.653 ' CE2' ' CG2' ' B' ' 34' ' ' VAL . 2.9 t80 -100.37 133.59 44.57 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.527 1.142 . . . . 0.0 110.972 -179.959 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 48' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -150.76 109.37 3.82 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.458 1.099 . . . . 0.0 110.305 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 49' ' ' ARG . . . . . 0.436 ' HA ' ' NE ' ' B' ' 49' ' ' ARG . 3.4 tpp180 179.87 169.29 1.2 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 0.0 110.262 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 50' ' ' CYS . . . . . 0.435 ' HA ' ' O ' ' B' ' 32' ' ' TRP . 3.3 m -145.01 133.78 22.28 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.487 1.117 . . . . 0.0 108.298 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' B' B ' 51' ' ' TRP . . . . . . . . . . . . . 6.4 t90 . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.543 1.152 . . . . 0.0 107.979 -179.985 . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 1' ' ' ARG . . . . . 0.458 ' C ' ' CE3' ' A' ' 2' ' ' TRP . 3.8 tpp180 . . . . . 0 N--CA 1.453 -0.285 0 N-CA-C 110.269 -0.271 . . . . 0.0 110.269 . . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 2' ' ' TRP . . . . . 0.483 ' CE3' ' N ' ' A' ' 2' ' ' TRP . 0.8 OUTLIER -90.09 127.28 36.04 Favored 'General case' 0 C--N 1.325 -0.457 0 N-CA-C 107.964 -1.124 . . . . 0.0 107.964 -179.985 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 3' ' ' CYS . . . . . 0.572 ' HB2' ' CH2' ' B' ' 32' ' ' TRP . 1.8 m -118.93 169.26 10.04 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.519 1.137 . . . . 0.0 108.34 179.969 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 4' ' ' VAL . . . . . 0.569 HG22 ' HB3' ' A' ' 19' ' ' ARG . 1.7 m -150.1 123.35 1.45 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.465 1.103 . . . . 0.0 109.334 179.962 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 3.1 m-85 -117.01 131.31 56.98 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.491 1.12 . . . . 0.0 111.016 179.997 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 6' ' ' ALA . . . . . 0.849 ' HB3' ' HB3' ' A' ' 17' ' ' TYR . . . -126.25 146.82 49.84 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.501 1.126 . . . . 0.0 109.332 179.995 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 7' ' ' TYR . . . . . 0.684 ' O ' ' HB1' ' B' ' 36' ' ' ALA . 19.2 t80 -145.19 110.71 5.33 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.568 1.168 . . . . 0.0 111.029 179.985 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 54.0 t -108.72 145.02 16.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.474 1.108 . . . . 0.0 109.333 179.992 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 9' ' ' ARG . . . . . 0.467 ' HE ' HG13 ' B' ' 38' ' ' VAL . 0.2 OUTLIER -157.46 111.14 2.57 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.508 1.13 . . . . 0.0 110.347 179.986 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 10' ' ' ILE . . . . . 1.008 HG23 ' HB3' ' B' ' 39' ' ' ARG . 1.0 OUTLIER -141.63 148.86 20.5 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.52 1.138 . . . . 0.0 109.311 -179.978 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 11' ' ' ARG . . . . . 0.401 ' HD3' ' N ' ' A' ' 11' ' ' ARG . 7.1 mmt180 60.67 -80.38 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.505 1.128 . . . . 0.0 110.304 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 12' ' ' GLY . . . . . 0.468 ' N ' ' O ' ' A' ' 10' ' ' ILE . . . -166.77 28.4 0.18 Allowed Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.494 1.121 . . . . 0.0 111.05 179.996 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 39.1 t -124.71 124.77 68.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.507 0.769 . . . . 0.0 109.267 -179.975 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 14' ' ' LEU . . . . . 0.54 HD12 ' N ' ' A' ' 15' ' ' VAL . 0.6 OUTLIER -101.15 112.59 25.1 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.507 1.129 . . . . 0.0 109.305 179.986 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 15' ' ' VAL . . . . . 0.54 ' N ' HD12 ' A' ' 14' ' ' LEU . 2.4 t -112.86 91.43 1.75 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.449 1.093 . . . . 0.0 109.295 -179.991 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 16' ' ' ARG . . . . . 0.562 ' HG2' ' CD2' ' A' ' 7' ' ' TYR . 30.1 mtm-85 -92.56 113.14 25.34 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.538 1.149 . . . . 0.0 110.294 -179.973 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 17' ' ' TYR . . . . . 0.849 ' HB3' ' HB3' ' A' ' 6' ' ' ALA . 4.1 t80 -101.63 157.9 16.49 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.469 1.105 . . . . 0.0 110.99 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -150.83 164.42 36.29 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.51 1.131 . . . . 0.0 110.311 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 19' ' ' ARG . . . . . 0.569 ' HB3' HG22 ' A' ' 4' ' ' VAL . 0.0 OUTLIER 179.66 154.76 0.52 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 0.0 110.327 179.995 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 79.4 m -150.23 154.65 38.31 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.512 1.133 . . . . 0.0 108.29 -179.993 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 21' ' ' TRP . . . . . . . . . . . . . 2.1 t90 . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.505 1.128 . . . . 0.0 108.039 179.989 . . . . . . . . 0 0 . 1 . 009 nuclear build full ' B' B ' 31' ' ' ARG . . . . . 0.42 ' O ' ' HA ' ' A' ' 2' ' ' TRP . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 110.321 -0.251 . . . . 0.0 110.321 . . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 32' ' ' TRP . . . . . 0.572 ' CH2' ' HB2' ' A' ' 3' ' ' CYS . 32.3 m95 -137.29 100.83 4.36 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.51 1.132 . . . . 0.0 107.982 -179.975 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 33' ' ' CYS . . . . . . . . . . . . . 1.7 m -89.4 153.78 20.57 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.489 1.118 . . . . 0.0 108.295 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 34' ' ' VAL . . . . . 0.681 ' CG2' ' CE2' ' B' ' 47' ' ' TYR . 28.0 m -150.46 122.06 1.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.562 1.163 . . . . 0.0 109.293 179.958 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 35' ' ' TYR . . . . . 0.452 ' O ' ' HA ' ' A' ' 6' ' ' ALA . 4.1 t80 -140.37 115.97 10.14 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.487 1.117 . . . . 0.0 110.983 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 36' ' ' ALA . . . . . 0.684 ' HB1' ' O ' ' A' ' 7' ' ' TYR . . . -133.57 144.97 49.66 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.505 1.128 . . . . 0.0 109.285 179.984 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 37' ' ' TYR . . . . . 0.607 ' CD1' HD11 ' A' ' 10' ' ' ILE . 15.1 t80 -128.99 80.98 2.0 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.5 1.125 . . . . 0.0 110.962 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 38' ' ' VAL . . . . . 0.467 HG13 ' HE ' ' A' ' 9' ' ' ARG . 85.1 t -93.49 141.36 14.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.468 1.105 . . . . 0.0 109.304 179.99 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 39' ' ' ARG . . . . . 1.008 ' HB3' HG23 ' A' ' 10' ' ' ILE . 1.6 ttm-85 -150.86 124.43 9.03 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.466 1.104 . . . . 0.0 110.311 179.969 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 40' ' ' ILE . . . . . 0.508 ' O ' ' N ' ' B' ' 42' ' ' GLY . 0.3 OUTLIER -148.23 161.12 6.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.51 1.131 . . . . 0.0 109.32 179.982 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' B' B ' 41' ' ' ARG . . . . . 0.455 ' N ' ' CG2' ' B' ' 40' ' ' ILE . 9.5 mmm180 52.29 -86.61 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.509 1.131 . . . . 0.0 110.26 179.997 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 42' ' ' GLY . . . . . 0.508 ' N ' ' O ' ' B' ' 40' ' ' ILE . . . -159.51 24.54 0.31 Allowed Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.522 1.139 . . . . 0.0 110.981 -179.947 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 43' ' ' VAL . . . . . . . . . . . . . 0.8 OUTLIER -125.84 118.92 53.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.511 0.771 . . . . 0.0 109.332 179.975 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 44' ' ' LEU . . . . . 0.821 HD11 ' HG2' ' B' ' 46' ' ' ARG . 3.1 tp -101.08 111.73 24.02 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.513 1.133 . . . . 0.0 109.303 -179.977 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 45' ' ' VAL . . . . . . . . . . . . . 1.9 t -101.28 103.0 14.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.529 1.143 . . . . 0.0 109.303 -179.98 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 46' ' ' ARG . . . . . 0.821 ' HG2' HD11 ' B' ' 44' ' ' LEU . 63.4 mtm180 -108.92 114.57 28.44 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.479 1.112 . . . . 0.0 110.354 179.968 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 47' ' ' TYR . . . . . 0.681 ' CE2' ' CG2' ' B' ' 34' ' ' VAL . 3.0 t80 -100.34 134.32 43.45 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.459 1.099 . . . . 0.0 111.03 -179.991 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 48' ' ' ARG . . . . . . . . . . . . . 1.1 ptt-85 -150.39 111.27 4.31 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.537 1.148 . . . . 0.0 110.278 -179.994 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' B' B ' 49' ' ' ARG . . . . . 0.426 ' NE ' ' HA ' ' B' ' 49' ' ' ARG . 3.5 tpp180 179.95 168.7 1.25 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.47 1.106 . . . . 0.0 110.308 179.99 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 50' ' ' CYS . . . . . 0.425 ' HA ' ' O ' ' B' ' 32' ' ' TRP . 5.1 m -145.74 175.44 10.39 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.537 1.148 . . . . 0.0 108.267 -179.975 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' B' B ' 51' ' ' TRP . . . . . . . . . . . . . 5.3 m-90 . . . . . 0 C--N 1.325 -0.475 0 N-CA-C 107.989 -1.115 . . . . 0.0 107.989 179.973 . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 1' ' ' ARG . . . . . 0.476 ' C ' ' CE3' ' A' ' 2' ' ' TRP . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.325 0 N-CA-C 110.332 -0.248 . . . . 0.0 110.332 . . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 2' ' ' TRP . . . . . 0.476 ' CE3' ' C ' ' A' ' 1' ' ' ARG . 0.8 OUTLIER -92.07 123.31 35.32 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.507 1.129 . . . . 0.0 108.007 -179.978 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 3' ' ' CYS . . . . . 0.559 ' HB2' ' CH2' ' B' ' 32' ' ' TRP . 1.7 m -120.42 168.75 10.99 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.473 1.108 . . . . 0.0 108.304 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 4' ' ' VAL . . . . . 0.52 HG22 ' HB3' ' A' ' 19' ' ' ARG . 2.1 m -150.02 120.85 1.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.482 1.113 . . . . 0.0 109.265 -179.978 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 8.5 m-85 -115.47 132.19 56.7 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.52 1.137 . . . . 0.0 110.953 -179.986 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 6' ' ' ALA . . . . . 0.817 ' HB3' ' HB3' ' A' ' 17' ' ' TYR . . . -126.58 142.9 51.39 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.543 1.152 . . . . 0.0 109.32 179.951 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 7' ' ' TYR . . . . . 0.543 ' O ' ' HB1' ' B' ' 36' ' ' ALA . 9.1 t80 -136.1 108.49 7.35 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.501 1.126 . . . . 0.0 111.01 -179.97 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 8' ' ' VAL . . . . . 0.578 HG13 ' HB3' ' B' ' 37' ' ' TYR . 57.7 t -109.65 145.38 16.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.492 1.12 . . . . 0.0 109.299 -179.993 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 9' ' ' ARG . . . . . 0.758 ' HB3' HG22 ' B' ' 38' ' ' VAL . 0.1 OUTLIER -160.02 111.1 1.93 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.46 1.1 . . . . 0.0 110.288 179.988 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 10' ' ' ILE . . . . . 0.702 HD11 ' CD1' ' B' ' 37' ' ' TYR . 1.3 mt -150.68 153.76 9.72 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.509 1.131 . . . . 0.0 109.29 179.95 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 11' ' ' ARG . . . . . 0.575 ' HB2' ' O ' ' A' ' 10' ' ' ILE . 2.1 mpt_? 72.79 -42.9 0.55 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.486 1.116 . . . . 0.0 110.276 179.971 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 12' ' ' GLY . . . . . 0.478 ' H ' ' C ' ' A' ' 10' ' ' ILE . . . 150.81 -15.51 0.92 Allowed Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.514 1.134 . . . . 0.0 111.034 -179.973 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 44.9 t -88.85 137.09 21.89 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.521 0.777 . . . . 0.0 109.311 -179.979 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 14' ' ' LEU . . . . . 0.648 HD12 ' N ' ' A' ' 15' ' ' VAL . 0.4 OUTLIER -100.49 114.37 27.92 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.429 1.081 . . . . 0.0 109.323 -179.998 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 15' ' ' VAL . . . . . 0.648 ' N ' HD12 ' A' ' 14' ' ' LEU . 2.5 t -115.75 93.68 2.68 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.483 1.115 . . . . 0.0 109.325 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 16' ' ' ARG . . . . . 0.513 ' HD2' ' CE2' ' A' ' 7' ' ' TYR . 76.9 mtp180 -97.26 115.67 28.05 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.508 1.13 . . . . 0.0 110.295 -179.957 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 17' ' ' TYR . . . . . 0.817 ' HB3' ' HB3' ' A' ' 6' ' ' ALA . 4.1 t80 -96.55 157.79 15.73 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.458 1.099 . . . . 0.0 111.01 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 73.4 mtt180 -149.45 162.65 39.7 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.511 1.132 . . . . 0.0 110.307 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 19' ' ' ARG . . . . . 0.52 ' HB3' HG22 ' A' ' 4' ' ' VAL . 0.0 OUTLIER 179.55 155.48 0.54 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.514 1.134 . . . . 0.0 110.295 -179.956 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 94.1 m -150.23 161.68 41.94 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.558 1.161 . . . . 0.0 108.307 179.958 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 21' ' ' TRP . . . . . . . . . . . . . 1.5 t90 . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.51 1.131 . . . . 0.0 108.011 179.987 . . . . . . . . 0 0 . 1 . 010 nuclear build full ' B' B ' 31' ' ' ARG . . . . . 0.495 ' CD ' ' O ' ' B' ' 51' ' ' TRP . 10.1 tpp180 . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 110.32 -0.252 . . . . 0.0 110.32 . . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 32' ' ' TRP . . . . . 0.559 ' CH2' ' HB2' ' A' ' 3' ' ' CYS . 36.1 m95 -133.04 95.84 3.64 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.509 1.131 . . . . 0.0 108.018 179.996 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 33' ' ' CYS . . . . . . . . . . . . . 1.6 m -88.8 153.65 20.9 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.495 1.122 . . . . 0.0 108.273 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 34' ' ' VAL . . . . . 0.741 HG21 ' CE2' ' B' ' 47' ' ' TYR . 3.7 m -150.52 120.76 1.02 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.52 1.137 . . . . 0.0 109.292 179.963 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 35' ' ' TYR . . . . . 0.466 ' O ' ' HA ' ' A' ' 6' ' ' ALA . 6.5 t80 -138.79 114.41 9.82 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.465 1.103 . . . . 0.0 111.027 179.993 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 36' ' ' ALA . . . . . 0.543 ' HB1' ' O ' ' A' ' 7' ' ' TYR . . . -130.0 150.03 51.46 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.471 1.107 . . . . 0.0 109.343 179.961 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 37' ' ' TYR . . . . . 0.702 ' CD1' HD11 ' A' ' 10' ' ' ILE . 10.3 t80 -138.89 79.98 1.76 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.491 1.12 . . . . 0.0 111.023 -179.962 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 38' ' ' VAL . . . . . 0.758 HG22 ' HB3' ' A' ' 9' ' ' ARG . 84.8 t -101.62 140.71 19.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.136 . . . . 0.0 109.29 -179.969 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 39' ' ' ARG . . . . . 0.467 ' HB3' HG23 ' A' ' 10' ' ' ILE . 1.7 ttp85 -140.04 135.8 33.02 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.528 1.143 . . . . 0.0 110.271 179.961 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 40' ' ' ILE . . . . . 0.546 ' CD1' ' NH2' ' A' ' 9' ' ' ARG . 0.3 OUTLIER -150.27 159.33 4.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.443 1.089 . . . . 0.0 109.327 -179.999 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' B' B ' 41' ' ' ARG . . . . . 0.428 ' N ' ' CG2' ' B' ' 40' ' ' ILE . 16.8 mmm180 53.85 -84.09 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.519 1.137 . . . . 0.0 110.282 179.994 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 42' ' ' GLY . . . . . 0.527 ' N ' ' O ' ' B' ' 40' ' ' ILE . . . -163.4 27.28 0.22 Allowed Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.548 1.155 . . . . 0.0 110.987 -179.986 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 43' ' ' VAL . . . . . . . . . . . . . 0.9 OUTLIER -132.49 124.13 51.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.492 0.76 . . . . 0.0 109.294 179.997 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 44' ' ' LEU . . . . . 0.678 HD11 ' HG2' ' B' ' 46' ' ' ARG . 2.1 tp -100.47 115.58 30.42 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.552 1.157 . . . . 0.0 109.318 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 45' ' ' VAL . . . . . . . . . . . . . 2.8 t -98.96 105.95 18.14 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.508 1.13 . . . . 0.0 109.287 179.985 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 46' ' ' ARG . . . . . 0.678 ' HG2' HD11 ' B' ' 44' ' ' LEU . 0.6 OUTLIER -109.82 114.14 27.46 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.537 1.148 . . . . 0.0 110.269 -180.0 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' B' B ' 47' ' ' TYR . . . . . 0.741 ' CE2' HG21 ' B' ' 34' ' ' VAL . 4.3 t80 -100.4 135.81 41.25 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.542 1.151 . . . . 0.0 111.002 179.979 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 48' ' ' ARG . . . . . . . . . . . . . 5.1 tmm_? -150.24 122.03 8.12 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.509 1.131 . . . . 0.0 110.299 179.989 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' B' B ' 49' ' ' ARG . . . . . 0.56 ' CD ' ' N ' ' B' ' 50' ' ' CYS . 0.0 OUTLIER -174.43 149.73 1.36 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.547 1.155 . . . . 0.0 110.313 179.986 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' B' B ' 50' ' ' CYS . . . . . 0.56 ' N ' ' CD ' ' B' ' 49' ' ' ARG . 57.2 m -139.89 137.36 34.79 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.536 1.147 . . . . 0.0 108.273 -179.975 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' B' B ' 51' ' ' TRP . . . . . 0.495 ' O ' ' CD ' ' B' ' 31' ' ' ARG . 1.5 t90 . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.483 1.114 . . . . 0.0 108.006 179.959 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 1' ' ' ARG . . . . . 0.427 ' HG2' ' N ' ' A' ' 2' ' ' TRP . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 110.304 -0.258 . . . . 0.0 110.304 . . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 2' ' ' TRP . . . . . 0.489 ' HB3' ' CA ' ' B' ' 31' ' ' ARG . 2.7 m95 -135.02 142.29 46.37 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.479 1.112 . . . . 0.0 108.013 179.989 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 3' ' ' CYS . . . . . 0.425 ' HA ' ' HA ' ' A' ' 20' ' ' CYS . 82.4 m -148.55 -175.45 4.93 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.537 1.148 . . . . 0.0 108.291 179.979 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 4' ' ' VAL . . . . . 0.719 HG22 ' CB ' ' A' ' 19' ' ' ARG . 0.8 OUTLIER -142.82 129.29 17.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.505 1.128 . . . . 0.0 109.262 -179.995 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 5' ' ' TYR . . . . . 0.418 ' O ' ' HA ' ' B' ' 34' ' ' VAL . 11.3 m-85 -121.1 124.8 45.66 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.475 1.11 . . . . 0.0 111.031 179.97 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 6' ' ' ALA . . . . . 0.727 ' HB3' ' HB3' ' A' ' 17' ' ' TYR . . . -125.03 146.18 49.55 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.491 1.12 . . . . 0.0 109.311 -179.945 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 7' ' ' TYR . . . . . 0.497 ' CE2' ' HD2' ' A' ' 16' ' ' ARG . 9.6 t80 -142.66 110.73 5.98 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.48 1.113 . . . . 0.0 111.032 179.973 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 8' ' ' VAL . . . . . 0.994 HG13 ' HB3' ' B' ' 37' ' ' TYR . 4.6 t -111.9 130.22 65.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.47 1.106 . . . . 0.0 109.311 -179.961 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 9' ' ' ARG . . . . . 0.761 HH21 ' CD1' ' B' ' 40' ' ' ILE . 0.2 OUTLIER -146.19 116.68 7.54 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.469 1.105 . . . . 0.0 110.304 -179.991 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 10' ' ' ILE . . . . . 0.834 HG23 ' HB3' ' B' ' 39' ' ' ARG . 1.5 mt -150.19 153.83 9.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.503 1.127 . . . . 0.0 109.342 179.959 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER 58.89 -83.48 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.46 1.1 . . . . 0.0 110.258 -180.0 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 12' ' ' GLY . . . . . 0.46 ' N ' ' O ' ' A' ' 10' ' ' ILE . . . -161.21 26.19 0.27 Allowed Glycine 0 CA--C 1.529 0.95 0 O-C-N 124.496 1.123 . . . . 0.0 110.995 -179.979 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 57.1 t -122.49 154.97 27.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.421 0.718 . . . . 0.0 109.318 179.967 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 14' ' ' LEU . . . . . 0.499 HD12 ' N ' ' A' ' 15' ' ' VAL . 1.0 OUTLIER -139.38 111.21 7.26 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.457 1.098 . . . . 0.0 109.316 179.973 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 15' ' ' VAL . . . . . 0.499 ' N ' HD12 ' A' ' 14' ' ' LEU . 1.7 t -113.44 94.0 2.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.492 1.12 . . . . 0.0 109.294 -179.983 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 16' ' ' ARG . . . . . 0.497 ' HD2' ' CE2' ' A' ' 7' ' ' TYR . 51.3 mtp180 -90.29 102.71 15.44 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.484 1.115 . . . . 0.0 110.295 -179.977 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 17' ' ' TYR . . . . . 0.727 ' HB3' ' HB3' ' A' ' 6' ' ' ALA . 4.1 t80 -89.91 160.8 16.25 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.513 1.133 . . . . 0.0 111.01 179.979 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 3.7 ptm180 -151.76 177.32 10.52 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.498 1.124 . . . . 0.0 110.291 -179.955 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 19' ' ' ARG . . . . . 0.719 ' CB ' HG22 ' A' ' 4' ' ' VAL . 0.0 OUTLIER 179.88 157.05 0.65 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.468 1.105 . . . . 0.0 110.316 179.983 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 20' ' ' CYS . . . . . 0.425 ' HA ' ' HA ' ' A' ' 3' ' ' CYS . 35.7 m -148.05 154.93 40.9 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.462 1.101 . . . . 0.0 108.266 179.999 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 21' ' ' TRP . . . . . 0.476 ' O ' ' CD2' ' A' ' 21' ' ' TRP . 11.1 t90 . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.507 1.13 . . . . 0.0 107.968 179.975 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 31' ' ' ARG . . . . . 0.497 ' NE ' ' N ' ' B' ' 31' ' ' ARG . 3.7 mmp_? . . . . . 0 N--CA 1.453 -0.283 0 N-CA-C 110.329 -0.249 . . . . 0.0 110.329 . . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 32' ' ' TRP . . . . . 0.407 ' O ' ' HA ' ' B' ' 50' ' ' CYS . 26.7 m95 -114.95 83.42 1.9 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.544 1.153 . . . . 0.0 107.977 -179.934 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 33' ' ' CYS . . . . . . . . . . . . . 1.6 m -89.31 152.05 21.76 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.455 1.097 . . . . 0.0 108.299 -179.998 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 34' ' ' VAL . . . . . 0.592 HG21 ' CZ ' ' B' ' 47' ' ' TYR . 2.5 m -150.41 117.73 0.8 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.549 1.156 . . . . 0.0 109.282 -179.968 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 35' ' ' TYR . . . . . 0.443 ' O ' ' HA ' ' A' ' 6' ' ' ALA . 14.2 t80 -139.43 112.35 7.98 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.499 1.124 . . . . 0.0 111.047 179.968 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 36' ' ' ALA . . . . . 0.448 ' HB1' ' O ' ' A' ' 7' ' ' TYR . . . -130.62 143.96 51.1 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.449 1.093 . . . . 0.0 109.302 -179.962 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 37' ' ' TYR . . . . . 0.994 ' HB3' HG13 ' A' ' 8' ' ' VAL . 15.4 t80 -131.11 83.76 2.13 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.512 1.132 . . . . 0.0 111.004 180.0 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 38' ' ' VAL . . . . . 0.59 ' CG1' HD11 ' B' ' 40' ' ' ILE . 85.5 t -97.9 141.13 16.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.507 1.13 . . . . 0.0 109.298 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 39' ' ' ARG . . . . . 0.834 ' HB3' HG23 ' A' ' 10' ' ' ILE . 1.5 ttm-85 -150.33 122.86 8.51 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.496 1.123 . . . . 0.0 110.307 179.995 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 40' ' ' ILE . . . . . 0.761 ' CD1' HH21 ' A' ' 9' ' ' ARG . 3.1 mp -137.83 159.6 33.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.564 1.165 . . . . 0.0 109.275 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 41' ' ' ARG . . . . . . . . . . . . . 30.6 mmm-85 53.48 -86.23 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.503 1.127 . . . . 0.0 110.318 179.978 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 42' ' ' GLY . . . . . 0.498 ' N ' ' O ' ' B' ' 40' ' ' ILE . . . -159.7 25.13 0.31 Allowed Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.496 1.122 . . . . 0.0 110.966 -179.982 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 43' ' ' VAL . . . . . . . . . . . . . 0.9 OUTLIER -126.17 123.47 63.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.494 0.761 . . . . 0.0 109.277 -179.982 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 44' ' ' LEU . . . . . 0.805 HD11 ' HG2' ' B' ' 46' ' ' ARG . 3.2 tp -100.64 116.97 33.79 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.478 1.111 . . . . 0.0 109.333 179.958 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 45' ' ' VAL . . . . . . . . . . . . . 2.2 t -105.87 99.88 9.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.47 1.106 . . . . 0.0 109.285 -179.969 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' B' B ' 46' ' ' ARG . . . . . 0.805 ' HG2' HD11 ' B' ' 44' ' ' LEU . 11.9 mtm180 -100.42 147.7 25.56 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.516 1.135 . . . . 0.0 110.255 -179.963 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 47' ' ' TYR . . . . . 0.592 ' CZ ' HG21 ' B' ' 34' ' ' VAL . 3.9 t80 -139.66 135.94 33.77 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.481 1.113 . . . . 0.0 111.028 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 48' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -150.97 129.35 12.06 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.514 1.134 . . . . 0.0 110.322 179.996 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 49' ' ' ARG . . . . . 0.493 ' NH1' ' NE1' ' B' ' 51' ' ' TRP . 0.0 OUTLIER -174.18 154.59 2.26 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.452 1.095 . . . . 0.0 110.301 -179.987 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' B' B ' 50' ' ' CYS . . . . . 0.482 ' N ' ' HD3' ' B' ' 49' ' ' ARG . 76.2 m -149.87 140.81 22.86 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 0.0 108.318 179.959 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' B' B ' 51' ' ' TRP . . . . . 0.493 ' NE1' ' NH1' ' B' ' 49' ' ' ARG . 1.1 m-90 . . . . . 0 C--N 1.325 -0.472 0 N-CA-C 107.992 -1.114 . . . . 0.0 107.992 -179.978 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.332 0 N-CA-C 110.312 -0.255 . . . . 0.0 110.312 . . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 2' ' ' TRP . . . . . 0.652 ' CE3' ' N ' ' B' ' 31' ' ' ARG . 3.6 m95 -111.81 124.59 52.68 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.51 1.131 . . . . 0.0 107.997 -179.993 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 3' ' ' CYS . . . . . 0.587 ' HB2' ' CZ2' ' B' ' 32' ' ' TRP . 1.7 m -124.46 168.8 12.57 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.555 1.159 . . . . 0.0 108.299 -179.996 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 4' ' ' VAL . . . . . 0.508 HG22 ' HB3' ' A' ' 19' ' ' ARG . 2.1 m -150.19 117.16 0.79 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.467 1.105 . . . . 0.0 109.313 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 1.9 m-85 -111.92 132.54 54.68 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.481 1.113 . . . . 0.0 111.003 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 6' ' ' ALA . . . . . 0.887 ' HB3' ' HB3' ' A' ' 17' ' ' TYR . . . -127.2 143.83 51.17 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.538 1.149 . . . . 0.0 109.265 -179.974 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 7' ' ' TYR . . . . . 0.539 ' O ' ' HB1' ' B' ' 36' ' ' ALA . 13.6 t80 -142.23 113.6 7.73 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.519 1.137 . . . . 0.0 110.958 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 8' ' ' VAL . . . . . 0.42 ' O ' ' CD1' ' A' ' 14' ' ' LEU . 53.4 t -113.23 145.66 18.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.474 1.109 . . . . 0.0 109.347 179.971 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 9' ' ' ARG . . . . . 0.799 ' HB3' HG22 ' B' ' 38' ' ' VAL . 0.1 OUTLIER -161.76 108.91 1.39 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.502 1.126 . . . . 0.0 110.305 -179.978 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 10' ' ' ILE . . . . . 0.695 HD11 ' CD1' ' B' ' 37' ' ' TYR . 0.8 OUTLIER -140.09 149.11 22.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.452 1.095 . . . . 0.0 109.327 -179.996 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 11' ' ' ARG . . . . . 0.403 ' HD3' ' N ' ' A' ' 11' ' ' ARG . 6.7 mmt180 61.65 -79.55 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.549 1.156 . . . . 0.0 110.287 -179.957 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 12' ' ' GLY . . . . . 0.457 ' N ' ' O ' ' A' ' 10' ' ' ILE . . . -167.34 28.63 0.17 Allowed Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.521 1.138 . . . . 0.0 110.992 -179.99 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 39.1 t -125.06 123.9 66.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.503 0.766 . . . . 0.0 109.324 179.986 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 14' ' ' LEU . . . . . 0.543 HD12 ' N ' ' A' ' 15' ' ' VAL . 0.6 OUTLIER -101.19 112.33 24.79 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.533 1.146 . . . . 0.0 109.284 -179.98 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 15' ' ' VAL . . . . . 0.543 ' N ' HD12 ' A' ' 14' ' ' LEU . 2.3 t -114.58 92.2 2.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.471 1.107 . . . . 0.0 109.293 -179.975 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 16' ' ' ARG . . . . . 0.437 ' HG2' ' CD2' ' A' ' 7' ' ' TYR . 33.8 mtm180 -95.17 113.87 25.6 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.511 1.132 . . . . 0.0 110.286 -179.973 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 17' ' ' TYR . . . . . 0.887 ' HB3' ' HB3' ' A' ' 6' ' ' ALA . 4.0 t80 -101.27 157.86 16.47 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.435 1.084 . . . . 0.0 110.993 180.0 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 1.7 ptt180 -151.17 161.46 42.68 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.495 1.122 . . . . 0.0 110.298 -179.995 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 19' ' ' ARG . . . . . 0.508 ' HB3' HG22 ' A' ' 4' ' ' VAL . 0.0 OUTLIER 179.72 155.72 0.57 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.479 1.112 . . . . 0.0 110.273 -179.977 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 75.0 m -150.51 147.27 27.28 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.46 1.1 . . . . 0.0 108.261 179.986 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 21' ' ' TRP . . . . . 0.563 ' CZ3' ' HB2' ' A' ' 2' ' ' TRP . 3.5 p-90 . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.49 1.119 . . . . 0.0 108.0 179.967 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 31' ' ' ARG . . . . . 0.652 ' N ' ' CE3' ' A' ' 2' ' ' TRP . 2.1 mtm-85 . . . . . 0 N--CA 1.452 -0.326 0 N-CA-C 110.309 -0.256 . . . . 0.0 110.309 . . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 32' ' ' TRP . . . . . 0.587 ' CZ2' ' HB2' ' A' ' 3' ' ' CYS . 25.2 m95 -129.13 101.02 5.84 Favored 'General case' 0 C--N 1.325 -0.483 0 N-CA-C 107.977 -1.12 . . . . 0.0 107.977 -179.982 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 33' ' ' CYS . . . . . . . . . . . . . 1.7 m -88.66 154.91 19.93 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.54 1.15 . . . . 0.0 108.337 179.952 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 34' ' ' VAL . . . . . 0.513 ' CG2' ' CE1' ' B' ' 47' ' ' TYR . 28.1 m -150.29 122.59 1.29 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.44 1.088 . . . . 0.0 109.272 -179.963 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 35' ' ' TYR . . . . . 0.51 ' CE2' ' HG2' ' B' ' 48' ' ' ARG . 5.7 t80 -139.22 109.9 6.67 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.503 1.127 . . . . 0.0 110.97 -179.979 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 36' ' ' ALA . . . . . 0.539 ' HB1' ' O ' ' A' ' 7' ' ' TYR . . . -127.96 147.58 50.49 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.548 1.155 . . . . 0.0 109.284 179.982 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 37' ' ' TYR . . . . . 0.695 ' CD1' HD11 ' A' ' 10' ' ' ILE . 8.4 t80 -134.73 76.3 1.63 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.482 1.114 . . . . 0.0 111.002 -179.977 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 38' ' ' VAL . . . . . 0.799 HG22 ' HB3' ' A' ' 9' ' ' ARG . 77.9 t -98.49 140.51 18.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.499 1.125 . . . . 0.0 109.301 -179.973 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 39' ' ' ARG . . . . . 0.584 ' HB3' HG23 ' A' ' 10' ' ' ILE . 1.9 ttp85 -143.86 135.01 25.64 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.521 1.138 . . . . 0.0 110.319 179.978 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 40' ' ' ILE . . . . . 0.53 ' O ' ' N ' ' B' ' 42' ' ' GLY . 0.3 OUTLIER -149.87 159.6 5.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.501 1.125 . . . . 0.0 109.266 -179.966 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' B' B ' 41' ' ' ARG . . . . . 0.437 ' N ' ' CG2' ' B' ' 40' ' ' ILE . 4.9 mmm-85 52.54 -85.27 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.503 1.127 . . . . 0.0 110.267 179.99 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 42' ' ' GLY . . . . . 0.53 ' N ' ' O ' ' B' ' 40' ' ' ILE . . . -161.03 26.22 0.27 Allowed Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.499 1.124 . . . . 0.0 110.929 -179.942 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 43' ' ' VAL . . . . . . . . . . . . . 0.9 OUTLIER -129.94 121.91 53.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.516 0.774 . . . . 0.0 109.304 179.982 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 44' ' ' LEU . . . . . 0.854 HD21 ' HD3' ' B' ' 46' ' ' ARG . 2.8 tp -100.61 116.0 31.5 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.491 1.12 . . . . 0.0 109.329 179.995 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 45' ' ' VAL . . . . . . . . . . . . . 2.4 t -101.92 108.16 23.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.527 1.142 . . . . 0.0 109.259 -179.927 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 46' ' ' ARG . . . . . 0.854 ' HD3' HD21 ' B' ' 44' ' ' LEU . 45.6 mtm180 -118.27 113.14 21.02 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.459 1.099 . . . . 0.0 110.317 -179.987 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 47' ' ' TYR . . . . . 0.513 ' CE1' ' CG2' ' B' ' 34' ' ' VAL . 2.8 t80 -100.36 138.44 37.43 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.484 1.115 . . . . 0.0 111.003 -179.961 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 48' ' ' ARG . . . . . 0.51 ' HG2' ' CE2' ' B' ' 35' ' ' TYR . 0.3 OUTLIER -151.0 114.73 4.94 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.463 1.102 . . . . 0.0 110.298 -179.995 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' B' B ' 49' ' ' ARG . . . . . . . . . . . . . 4.4 tpp180 -162.94 161.1 25.53 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.492 1.12 . . . . 0.0 110.261 179.971 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' B' B ' 50' ' ' CYS . . . . . 0.406 ' HA ' ' O ' ' B' ' 32' ' ' TRP . 44.4 m -151.39 137.44 18.25 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.454 1.096 . . . . 0.0 108.27 -179.971 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' B' B ' 51' ' ' TRP . . . . . 0.605 ' O ' ' CD1' ' B' ' 51' ' ' TRP . 0.4 OUTLIER . . . . . 0 C--N 1.324 -0.514 0 O-C-N 124.514 1.134 . . . . 0.0 108.032 179.97 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.274 0 N-CA-C 110.284 -0.265 . . . . 0.0 110.284 . . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 2' ' ' TRP . . . . . 0.454 ' NE1' ' C ' ' A' ' 21' ' ' TRP . 9.5 p-90 -128.63 135.31 49.13 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.471 1.107 . . . . 0.0 108.014 179.998 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 3' ' ' CYS . . . . . 0.574 ' HB2' ' CZ2' ' B' ' 32' ' ' TRP . 1.8 m -122.01 167.81 12.66 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.493 1.121 . . . . 0.0 108.316 179.973 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 4' ' ' VAL . . . . . 0.548 HG22 ' HB3' ' A' ' 19' ' ' ARG . 0.9 OUTLIER -150.11 124.6 1.66 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.489 1.118 . . . . 0.0 109.278 179.999 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 1.9 m-85 -117.45 142.88 46.61 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.497 1.123 . . . . 0.0 111.012 179.951 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 6' ' ' ALA . . . . . 0.954 ' HB3' ' HB3' ' A' ' 17' ' ' TYR . . . -139.63 141.56 37.08 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.495 1.122 . . . . 0.0 109.321 179.995 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 7' ' ' TYR . . . . . 0.544 ' O ' ' HB1' ' B' ' 36' ' ' ALA . 7.0 t80 -142.79 112.28 6.76 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.429 1.081 . . . . 0.0 111.04 179.973 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 8' ' ' VAL . . . . . 0.931 HG13 ' HB3' ' B' ' 37' ' ' TYR . 14.1 t -116.36 132.57 65.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.53 1.144 . . . . 0.0 109.297 -179.986 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 9' ' ' ARG . . . . . 0.634 ' HB3' HG22 ' B' ' 38' ' ' VAL . 0.2 OUTLIER -147.82 117.76 7.2 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.486 1.116 . . . . 0.0 110.309 179.988 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 10' ' ' ILE . . . . . 0.572 HD11 ' CD1' ' B' ' 37' ' ' TYR . 1.4 mt -150.23 153.19 10.79 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.494 1.121 . . . . 0.0 109.266 179.988 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 11' ' ' ARG . . . . . 0.402 ' N ' ' HD3' ' A' ' 11' ' ' ARG . 6.9 mmt180 61.16 -80.23 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.49 1.118 . . . . 0.0 110.298 179.986 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 12' ' ' GLY . . . . . 0.463 ' N ' ' O ' ' A' ' 10' ' ' ILE . . . -165.26 27.69 0.19 Allowed Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.506 1.129 . . . . 0.0 110.983 -179.98 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 13' ' ' VAL . . . . . 0.412 ' O ' ' HA ' ' A' ' 9' ' ' ARG . 21.5 t -124.59 154.65 32.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.494 0.761 . . . . 0.0 109.313 179.963 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 14' ' ' LEU . . . . . 0.519 HD12 ' N ' ' A' ' 15' ' ' VAL . 1.0 OUTLIER -139.36 111.52 7.47 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.539 1.149 . . . . 0.0 109.295 -179.969 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 15' ' ' VAL . . . . . 0.519 ' N ' HD12 ' A' ' 14' ' ' LEU . 1.7 t -113.2 94.11 2.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.464 1.103 . . . . 0.0 109.301 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 15.7 mtm180 -89.82 103.94 16.55 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.471 1.107 . . . . 0.0 110.289 179.998 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 17' ' ' TYR . . . . . 0.954 ' HB3' ' HB3' ' A' ' 6' ' ' ALA . 3.8 t80 -89.95 153.72 20.39 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.494 1.122 . . . . 0.0 110.98 179.991 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 10.3 ptm180 -151.83 164.5 36.93 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.473 1.108 . . . . 0.0 110.289 -179.999 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 19' ' ' ARG . . . . . 0.548 ' HB3' HG22 ' A' ' 4' ' ' VAL . 0.0 OUTLIER 179.62 149.29 0.3 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.458 1.099 . . . . 0.0 110.34 179.974 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 72.4 m -150.65 139.13 20.49 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.511 1.132 . . . . 0.0 108.306 -179.979 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 21' ' ' TRP . . . . . 0.615 ' C ' ' CE3' ' A' ' 21' ' ' TRP . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.549 1.156 . . . . 0.0 108.02 179.986 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 31' ' ' ARG . . . . . 0.5 ' CB ' ' C ' ' B' ' 51' ' ' TRP . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.325 0 N-CA-C 110.321 -0.251 . . . . 0.0 110.321 . . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 32' ' ' TRP . . . . . 0.574 ' CZ2' ' HB2' ' A' ' 3' ' ' CYS . 20.1 m95 -138.28 105.59 5.51 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.55 1.157 . . . . 0.0 108.006 179.976 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 33' ' ' CYS . . . . . . . . . . . . . 1.7 m -89.82 155.71 18.98 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.511 1.132 . . . . 0.0 108.326 179.983 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 34' ' ' VAL . . . . . 0.913 HG21 ' CZ ' ' B' ' 47' ' ' TYR . 13.0 m -150.49 123.24 1.32 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.494 1.121 . . . . 0.0 109.327 179.971 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 35' ' ' TYR . . . . . 0.458 ' O ' ' HA ' ' A' ' 6' ' ' ALA . 2.2 t80 -143.59 108.61 4.96 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.484 1.115 . . . . 0.0 110.97 -179.965 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 36' ' ' ALA . . . . . 0.544 ' HB1' ' O ' ' A' ' 7' ' ' TYR . . . -131.18 155.83 46.36 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.551 1.157 . . . . 0.0 109.284 -179.997 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 37' ' ' TYR . . . . . 0.931 ' HB3' HG13 ' A' ' 8' ' ' VAL . 16.3 t80 -144.71 79.93 1.61 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.465 1.103 . . . . 0.0 110.975 -179.991 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 38' ' ' VAL . . . . . 0.634 HG22 ' HB3' ' A' ' 9' ' ' ARG . 91.5 t -99.08 139.35 21.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.477 1.111 . . . . 0.0 109.309 179.976 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 39' ' ' ARG . . . . . 0.528 ' HB3' HG23 ' A' ' 10' ' ' ILE . 1.4 ttp180 -141.56 135.53 30.2 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.536 1.147 . . . . 0.0 110.286 -179.965 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 40' ' ' ILE . . . . . 0.544 ' CD1' ' NH2' ' A' ' 9' ' ' ARG . 0.3 OUTLIER -150.2 159.06 5.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.496 1.122 . . . . 0.0 109.3 179.977 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' B' B ' 41' ' ' ARG . . . . . 0.425 ' N ' ' CG2' ' B' ' 40' ' ' ILE . 6.0 mmm180 54.81 -83.53 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.477 1.111 . . . . 0.0 110.285 179.998 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 42' ' ' GLY . . . . . 0.517 ' N ' ' O ' ' B' ' 40' ' ' ILE . . . -164.24 27.57 0.21 Allowed Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.451 1.094 . . . . 0.0 110.98 -179.995 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 43' ' ' VAL . . . . . . . . . . . . . 0.9 OUTLIER -132.9 125.72 52.69 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.493 0.761 . . . . 0.0 109.308 179.986 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 44' ' ' LEU . . . . . 0.762 HD11 ' HG2' ' B' ' 46' ' ' ARG . 2.9 tp -100.41 116.38 32.23 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.473 1.108 . . . . 0.0 109.28 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 45' ' ' VAL . . . . . . . . . . . . . 2.5 t -99.39 101.25 11.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.523 1.139 . . . . 0.0 109.328 179.965 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 46' ' ' ARG . . . . . 0.762 ' HG2' HD11 ' B' ' 44' ' ' LEU . 2.1 mtt180 -102.95 148.48 25.62 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.519 1.137 . . . . 0.0 110.24 -179.956 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 47' ' ' TYR . . . . . 0.913 ' CZ ' HG21 ' B' ' 34' ' ' VAL . 3.4 t80 -139.83 134.05 31.19 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.475 1.109 . . . . 0.0 111.016 179.983 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 48' ' ' ARG . . . . . . . . . . . . . 2.1 ptt85 -150.8 112.42 4.46 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.448 1.092 . . . . 0.0 110.314 -179.998 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' B' B ' 49' ' ' ARG . . . . . 0.573 ' CD ' ' N ' ' B' ' 50' ' ' CYS . 0.0 OUTLIER -158.93 150.32 20.51 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.535 1.147 . . . . 0.0 110.265 179.99 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' B' B ' 50' ' ' CYS . . . . . 0.573 ' N ' ' CD ' ' B' ' 49' ' ' ARG . 61.1 m -147.57 137.73 23.02 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.47 1.107 . . . . 0.0 108.314 179.973 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' B' B ' 51' ' ' TRP . . . . . 0.521 ' O ' ' CD2' ' B' ' 51' ' ' TRP . 2.5 t90 . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 0.0 108.015 -179.96 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 1' ' ' ARG . . . . . 0.496 ' C ' ' CE3' ' A' ' 2' ' ' TRP . 0.3 OUTLIER . . . . . 0 N--CA 1.454 -0.258 0 N-CA-C 110.292 -0.262 . . . . 0.0 110.292 . . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 2' ' ' TRP . . . . . 0.496 ' CE3' ' C ' ' A' ' 1' ' ' ARG . 1.0 OUTLIER -96.34 125.06 40.58 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.498 1.124 . . . . 0.0 108.015 179.968 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 3' ' ' CYS . . . . . 0.41 ' C ' ' CG1' ' A' ' 4' ' ' VAL . 1.8 m -125.46 171.15 10.72 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.491 1.12 . . . . 0.0 108.282 -179.993 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 4' ' ' VAL . . . . . 0.603 HG22 ' HB3' ' A' ' 19' ' ' ARG . 1.3 m -150.01 126.4 2.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.56 1.163 . . . . 0.0 109.311 179.998 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 2.1 m-85 -119.79 140.49 50.69 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.5 1.125 . . . . 0.0 111.024 179.96 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 6' ' ' ALA . . . . . 0.955 ' HB3' ' HB3' ' A' ' 17' ' ' TYR . . . -137.74 142.92 40.96 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.538 1.149 . . . . 0.0 109.336 -179.999 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 7' ' ' TYR . . . . . 0.564 ' CD2' ' HG2' ' A' ' 16' ' ' ARG . 5.4 t80 -146.97 111.41 5.21 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.48 1.113 . . . . 0.0 111.018 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 8' ' ' VAL . . . . . 1.011 HG13 ' HB3' ' B' ' 37' ' ' TYR . 18.1 t -114.87 132.17 64.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.516 1.135 . . . . 0.0 109.28 -179.933 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 9' ' ' ARG . . . . . 0.666 HH21 HG13 ' B' ' 40' ' ' ILE . 0.6 OUTLIER -148.01 117.17 6.85 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.529 1.143 . . . . 0.0 110.323 179.999 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 10' ' ' ILE . . . . . 0.451 ' O ' ' N ' ' A' ' 12' ' ' GLY . 1.4 mt -150.2 153.53 10.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.494 1.121 . . . . 0.0 109.329 -179.987 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 1.6 mpt_? 59.85 -82.51 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.504 1.128 . . . . 0.0 110.316 -179.962 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 12' ' ' GLY . . . . . 0.451 ' N ' ' O ' ' A' ' 10' ' ' ILE . . . -161.97 26.64 0.25 Allowed Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.519 1.137 . . . . 0.0 110.968 -179.977 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 88.9 t -121.88 151.85 25.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.517 0.774 . . . . 0.0 109.304 -179.998 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 14' ' ' LEU . . . . . 0.598 HD12 ' N ' ' A' ' 15' ' ' VAL . 0.7 OUTLIER -139.41 113.55 8.84 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.548 1.155 . . . . 0.0 109.262 -179.982 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 15' ' ' VAL . . . . . 0.598 ' N ' HD12 ' A' ' 14' ' ' LEU . 1.7 t -118.03 94.12 2.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.495 1.122 . . . . 0.0 109.253 -179.982 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 16' ' ' ARG . . . . . 0.908 HH21 ' NH2' ' A' ' 18' ' ' ARG . 33.9 mtm-85 -89.78 102.93 15.62 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.49 1.118 . . . . 0.0 110.288 179.963 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 17' ' ' TYR . . . . . 0.955 ' HB3' ' HB3' ' A' ' 6' ' ' ALA . 4.0 t80 -89.9 154.24 20.02 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.479 1.112 . . . . 0.0 110.978 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 18' ' ' ARG . . . . . 0.908 ' NH2' HH21 ' A' ' 16' ' ' ARG . 23.6 mtt180 -151.23 163.79 38.06 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.55 1.156 . . . . 0.0 110.281 179.971 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 19' ' ' ARG . . . . . 0.603 ' HB3' HG22 ' A' ' 4' ' ' VAL . 0.0 OUTLIER 179.63 155.09 0.53 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.476 1.11 . . . . 0.0 110.326 -179.984 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 92.8 m -150.43 161.29 42.79 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.492 1.12 . . . . 0.0 108.267 -179.97 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 21' ' ' TRP . . . . . 0.434 ' CZ3' ' HD2' ' A' ' 1' ' ' ARG . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.474 0 N-CA-C 107.981 -1.118 . . . . 0.0 107.981 179.977 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 31' ' ' ARG . . . . . 0.423 ' O ' ' HA ' ' A' ' 2' ' ' TRP . 6.0 tpp85 . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 110.291 -0.263 . . . . 0.0 110.291 . . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 32' ' ' TRP . . . . . 0.434 ' O ' ' HA ' ' B' ' 50' ' ' CYS . 33.8 m95 -137.97 98.79 3.73 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.552 1.158 . . . . 0.0 107.983 -179.986 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 33' ' ' CYS . . . . . . . . . . . . . 1.7 m -89.13 153.99 20.52 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.489 1.118 . . . . 0.0 108.281 179.998 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 21.2 m -150.5 126.41 1.91 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.508 1.13 . . . . 0.0 109.277 -179.967 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 35' ' ' TYR . . . . . 0.451 ' OH ' ' NH2' ' B' ' 46' ' ' ARG . 2.3 t80 -147.73 106.89 3.87 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.499 1.125 . . . . 0.0 110.984 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 36' ' ' ALA . . . . . 0.46 ' HB1' ' O ' ' A' ' 7' ' ' TYR . . . -130.9 159.28 37.88 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.502 1.127 . . . . 0.0 109.308 179.96 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 37' ' ' TYR . . . . . 1.011 ' HB3' HG13 ' A' ' 8' ' ' VAL . 2.6 t80 -149.18 77.94 1.37 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.474 1.108 . . . . 0.0 110.944 -179.967 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 38' ' ' VAL . . . . . 0.66 HG22 ' HB3' ' A' ' 9' ' ' ARG . 86.6 t -102.66 137.16 31.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.461 1.1 . . . . 0.0 109.297 179.982 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 39' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -137.2 135.88 37.66 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.478 1.111 . . . . 0.0 110.307 179.997 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 40' ' ' ILE . . . . . 0.666 HG13 HH21 ' A' ' 9' ' ' ARG . 0.2 OUTLIER -150.85 156.39 6.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.514 1.134 . . . . 0.0 109.316 179.995 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' B' B ' 41' ' ' ARG . . . . . . . . . . . . . 7.1 mmm180 52.89 -83.79 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.504 1.127 . . . . 0.0 110.327 -179.991 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 42' ' ' GLY . . . . . 0.544 ' N ' ' O ' ' B' ' 40' ' ' ILE . . . -162.27 27.02 0.25 Allowed Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.498 1.124 . . . . 0.0 110.986 -179.983 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 43' ' ' VAL . . . . . . . . . . . . . 1.0 OUTLIER -129.64 128.4 65.64 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.499 0.764 . . . . 0.0 109.275 -179.982 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 44' ' ' LEU . . . . . . . . . . . . . 2.4 tp -100.22 109.04 21.27 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.487 1.117 . . . . 0.0 109.34 179.929 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 45' ' ' VAL . . . . . . . . . . . . . 2.2 t -96.52 86.34 1.63 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.494 1.121 . . . . 0.0 109.311 -179.984 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' B' B ' 46' ' ' ARG . . . . . 0.451 ' NH2' ' OH ' ' B' ' 35' ' ' TYR . 2.2 ttm180 -115.06 149.09 38.03 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.532 1.145 . . . . 0.0 110.31 179.989 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 47' ' ' TYR . . . . . . . . . . . . . 1.0 OUTLIER -139.64 143.8 37.37 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.53 1.144 . . . . 0.0 111.018 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 48' ' ' ARG . . . . . 0.414 ' HD3' ' NH2' ' B' ' 49' ' ' ARG . 0.0 OUTLIER -150.28 116.95 5.82 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.49 1.119 . . . . 0.0 110.269 -179.991 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' B' B ' 49' ' ' ARG . . . . . 0.414 ' NE ' ' HA ' ' B' ' 49' ' ' ARG . 1.3 tpp180 179.91 168.72 1.23 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.441 1.088 . . . . 0.0 110.304 -179.999 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 50' ' ' CYS . . . . . 0.434 ' HA ' ' O ' ' B' ' 32' ' ' TRP . 48.9 m -147.49 137.78 23.15 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.525 1.14 . . . . 0.0 108.301 -179.991 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' B' B ' 51' ' ' TRP . . . . . 0.412 ' O ' ' HA ' ' B' ' 31' ' ' ARG . 2.5 t90 . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.488 1.117 . . . . 0.0 108.023 179.995 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 1' ' ' ARG . . . . . 0.557 ' HG2' ' CZ2' ' A' ' 21' ' ' TRP . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 110.262 -0.273 . . . . 0.0 110.262 . . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 2' ' ' TRP . . . . . 0.516 ' CE2' ' HB3' ' A' ' 21' ' ' TRP . 11.9 p-90 -146.41 138.27 24.82 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.475 1.109 . . . . 0.0 108.01 179.997 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 3' ' ' CYS . . . . . 0.566 ' HB2' ' CH2' ' B' ' 32' ' ' TRP . 1.7 m -128.81 161.39 29.9 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.509 1.13 . . . . 0.0 108.337 179.955 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 4' ' ' VAL . . . . . 0.458 ' CG1' ' HB2' ' B' ' 33' ' ' CYS . 2.2 m -148.16 118.08 1.25 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.56 1.162 . . . . 0.0 109.252 179.999 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 5' ' ' TYR . . . . . 0.416 ' O ' ' HA ' ' B' ' 34' ' ' VAL . 5.0 m-85 -99.7 159.89 14.71 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.576 1.173 . . . . 0.0 111.005 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 6' ' ' ALA . . . . . 0.931 ' HB3' ' HB3' ' A' ' 17' ' ' TYR . . . -150.37 146.81 26.94 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.524 1.14 . . . . 0.0 109.31 -179.975 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 7' ' ' TYR . . . . . 0.566 ' CD2' ' HG2' ' A' ' 16' ' ' ARG . 35.3 t80 -149.29 103.54 3.31 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.457 1.098 . . . . 0.0 110.956 -179.993 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 79.0 t -103.25 143.93 14.65 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.522 1.139 . . . . 0.0 109.297 179.973 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 9' ' ' ARG . . . . . 0.959 HH21 HD11 ' B' ' 40' ' ' ILE . 0.0 OUTLIER -154.2 110.75 3.31 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.522 1.139 . . . . 0.0 110.273 179.981 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 10' ' ' ILE . . . . . 0.472 ' O ' ' N ' ' A' ' 12' ' ' GLY . 1.0 OUTLIER -141.14 148.03 21.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.513 1.133 . . . . 0.0 109.34 179.99 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 7.3 mmt180 59.64 -81.02 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.499 1.124 . . . . 0.0 110.296 179.988 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 12' ' ' GLY . . . . . 0.472 ' N ' ' O ' ' A' ' 10' ' ' ILE . . . -165.53 27.82 0.19 Allowed Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.499 1.124 . . . . 0.0 110.98 -179.975 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 38.0 t -122.67 123.02 67.42 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.435 0.726 . . . . 0.0 109.255 -179.99 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 14' ' ' LEU . . . . . 0.582 HD12 ' N ' ' A' ' 15' ' ' VAL . 0.4 OUTLIER -101.7 113.26 26.26 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.486 1.116 . . . . 0.0 109.263 -179.991 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 15' ' ' VAL . . . . . 0.582 ' N ' HD12 ' A' ' 14' ' ' LEU . 2.9 t -112.34 91.34 1.71 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.483 1.114 . . . . 0.0 109.318 179.982 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 16' ' ' ARG . . . . . 0.566 ' HG2' ' CD2' ' A' ' 7' ' ' TYR . 38.2 mtp180 -92.25 115.79 28.39 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.552 1.157 . . . . 0.0 110.344 179.987 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 17' ' ' TYR . . . . . 0.931 ' HB3' ' HB3' ' A' ' 6' ' ' ALA . 3.5 t80 -107.66 154.62 21.19 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.437 1.085 . . . . 0.0 111.011 -179.965 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -151.69 92.68 1.78 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.532 1.145 . . . . 0.0 110.276 -179.957 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 19' ' ' ARG . . . . . 0.43 ' HD3' ' N ' ' A' ' 20' ' ' CYS . 1.6 tmt_? -100.58 152.59 20.24 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.495 1.122 . . . . 0.0 110.265 -179.979 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 20' ' ' CYS . . . . . 0.43 ' N ' ' HD3' ' A' ' 19' ' ' ARG . 97.8 m -150.53 176.09 11.29 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.501 1.125 . . . . 0.0 108.32 179.976 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 21' ' ' TRP . . . . . 0.645 ' C ' ' CE3' ' A' ' 21' ' ' TRP . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.489 0 N-CA-C 107.983 -1.117 . . . . 0.0 107.983 -179.969 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 31' ' ' ARG . . . . . 0.421 ' O ' ' HA ' ' A' ' 2' ' ' TRP . 0.7 OUTLIER . . . . . 0 N--CA 1.454 -0.266 0 N-CA-C 110.3 -0.259 . . . . 0.0 110.3 . . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 32' ' ' TRP . . . . . 0.566 ' CH2' ' HB2' ' A' ' 3' ' ' CYS . 33.5 m95 -137.91 151.79 48.35 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.482 1.114 . . . . 0.0 108.016 179.994 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 33' ' ' CYS . . . . . 0.458 ' HB2' ' CG1' ' A' ' 4' ' ' VAL . 1.7 m -149.17 156.87 42.82 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.505 1.128 . . . . 0.0 108.288 -179.969 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 34' ' ' VAL . . . . . 0.794 HG21 ' CE2' ' B' ' 47' ' ' TYR . 16.4 m -150.38 122.23 1.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.525 1.141 . . . . 0.0 109.313 179.986 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 35' ' ' TYR . . . . . 0.491 ' O ' ' HA ' ' A' ' 6' ' ' ALA . 0.9 OUTLIER -132.26 112.24 12.07 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.522 1.138 . . . . 0.0 111.029 -179.991 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' B' B ' 36' ' ' ALA . . . . . 0.479 ' HB1' ' O ' ' A' ' 7' ' ' TYR . . . -128.79 151.3 49.73 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.489 1.118 . . . . 0.0 109.293 -179.933 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 37' ' ' TYR . . . . . 0.52 ' OH ' HD22 ' B' ' 44' ' ' LEU . 17.4 t80 -138.53 81.96 1.88 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.511 1.132 . . . . 0.0 110.946 -179.957 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 38' ' ' VAL . . . . . 0.829 HG22 ' HB3' ' A' ' 9' ' ' ARG . 90.9 t -104.21 144.39 14.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.484 1.115 . . . . 0.0 109.272 -179.992 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 39' ' ' ARG . . . . . . . . . . . . . 5.7 ttp85 -133.25 137.61 46.15 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.53 1.144 . . . . 0.0 110.302 179.934 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 40' ' ' ILE . . . . . 0.959 HD11 HH21 ' A' ' 9' ' ' ARG . 1.5 mt -141.54 149.83 19.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.532 1.145 . . . . 0.0 109.293 -179.995 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 41' ' ' ARG . . . . . . . . . . . . . 1.9 mmm180 49.62 -88.66 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.479 1.112 . . . . 0.0 110.272 179.983 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' B' B ' 42' ' ' GLY . . . . . 0.504 ' N ' ' O ' ' B' ' 40' ' ' ILE . . . -153.76 33.78 0.75 Allowed Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.489 1.118 . . . . 0.0 110.974 -179.966 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 43' ' ' VAL . . . . . . . . . . . . . 1.0 OUTLIER -135.46 126.38 44.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.506 0.768 . . . . 0.0 109.288 179.993 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 44' ' ' LEU . . . . . 0.627 HD11 ' HG2' ' B' ' 46' ' ' ARG . 2.4 tp -99.65 120.81 40.29 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.461 1.101 . . . . 0.0 109.299 -179.961 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 45' ' ' VAL . . . . . 0.404 ' N ' HD12 ' B' ' 44' ' ' LEU . 2.8 t -103.86 105.66 18.81 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.49 1.119 . . . . 0.0 109.253 -179.963 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 46' ' ' ARG . . . . . 0.627 ' HG2' HD11 ' B' ' 44' ' ' LEU . 7.5 mtm180 -107.74 114.89 29.17 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.493 1.12 . . . . 0.0 110.264 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 47' ' ' TYR . . . . . 0.794 ' CE2' HG21 ' B' ' 34' ' ' VAL . 7.0 t80 -100.06 139.6 35.5 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.489 1.118 . . . . 0.0 111.013 179.964 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 48' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -150.41 72.03 1.08 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.467 1.105 . . . . 0.0 110.324 179.973 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 49' ' ' ARG . . . . . 0.571 ' HB2' ' CE1' ' B' ' 47' ' ' TYR . 0.0 OUTLIER -101.63 149.78 23.77 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.472 1.108 . . . . 0.0 110.287 -179.996 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' B' B ' 50' ' ' CYS . . . . . 0.567 ' N ' ' CD ' ' B' ' 49' ' ' ARG . 87.4 m -150.76 147.18 26.99 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.489 1.118 . . . . 0.0 108.286 -179.99 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' B' B ' 51' ' ' TRP . . . . . 0.495 ' C ' ' CE3' ' B' ' 51' ' ' TRP . 1.1 t90 . . . . . 0 C--N 1.326 -0.454 0 N-CA-C 107.979 -1.119 . . . . 0.0 107.979 179.997 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 110.268 -0.271 . . . . 0.0 110.268 . . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 2' ' ' TRP . . . . . 0.472 ' HB3' ' CA ' ' B' ' 31' ' ' ARG . 2.5 m95 -134.43 143.13 47.37 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.53 1.144 . . . . 0.0 107.994 -179.989 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 85.3 m -150.28 -175.21 4.99 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.56 1.162 . . . . 0.0 108.299 179.995 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 4' ' ' VAL . . . . . 0.814 HG22 ' CB ' ' A' ' 19' ' ' ARG . 0.8 OUTLIER -139.24 133.54 39.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.492 1.12 . . . . 0.0 109.315 179.979 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 5' ' ' TYR . . . . . 0.709 ' CE2' ' CZ ' ' A' ' 18' ' ' ARG . 4.6 m-85 -125.4 123.38 39.19 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.494 1.121 . . . . 0.0 110.991 179.961 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 6' ' ' ALA . . . . . 0.907 ' HB3' ' HB3' ' A' ' 17' ' ' TYR . . . -129.85 143.68 50.93 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.498 1.124 . . . . 0.0 109.289 179.984 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 7' ' ' TYR . . . . . 0.558 ' CD2' ' HD2' ' A' ' 16' ' ' ARG . 5.6 t80 -144.25 110.21 5.37 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.462 1.101 . . . . 0.0 111.015 -179.975 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 8' ' ' VAL . . . . . 0.418 ' O ' ' CD1' ' A' ' 14' ' ' LEU . 67.1 t -111.3 145.28 17.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.446 1.091 . . . . 0.0 109.269 -179.974 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 9' ' ' ARG . . . . . 0.741 ' HB3' HG22 ' B' ' 38' ' ' VAL . 0.1 OUTLIER -156.34 111.81 2.94 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.505 1.128 . . . . 0.0 110.268 -179.992 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 10' ' ' ILE . . . . . 0.597 HD11 ' CD1' ' B' ' 37' ' ' TYR . 0.8 OUTLIER -141.64 147.92 21.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.547 1.154 . . . . 0.0 109.291 -179.988 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 6.7 mmt-85 60.97 -80.82 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.477 1.111 . . . . 0.0 110.349 -179.969 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 12' ' ' GLY . . . . . 0.455 ' N ' ' O ' ' A' ' 10' ' ' ILE . . . -166.19 28.42 0.19 Allowed Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.467 1.104 . . . . 0.0 110.998 179.991 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 39.4 t -124.82 125.16 69.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.463 0.743 . . . . 0.0 109.3 -179.969 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 14' ' ' LEU . . . . . 0.545 HD12 ' N ' ' A' ' 15' ' ' VAL . 0.6 OUTLIER -101.25 112.68 25.24 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.439 1.087 . . . . 0.0 109.328 -179.981 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 15' ' ' VAL . . . . . 0.545 ' N ' HD12 ' A' ' 14' ' ' LEU . 2.3 t -111.84 92.24 2.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.475 1.109 . . . . 0.0 109.25 -179.939 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 16' ' ' ARG . . . . . 0.558 ' HD2' ' CD2' ' A' ' 7' ' ' TYR . 0.3 OUTLIER -95.51 113.81 25.5 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.555 1.159 . . . . 0.0 110.334 179.939 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 17' ' ' TYR . . . . . 0.907 ' HB3' ' HB3' ' A' ' 6' ' ' ALA . 4.4 t80 -102.17 157.04 17.17 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.52 1.138 . . . . 0.0 110.96 -179.967 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 18' ' ' ARG . . . . . 0.709 ' CZ ' ' CE2' ' A' ' 5' ' ' TYR . 11.8 mmm-85 -149.84 177.09 10.14 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.542 1.151 . . . . 0.0 110.292 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 19' ' ' ARG . . . . . 0.814 ' CB ' HG22 ' A' ' 4' ' ' VAL . 0.2 OUTLIER -179.92 158.68 0.77 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.541 1.151 . . . . 0.0 110.259 179.995 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 6.5 m -150.8 154.3 37.04 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.466 1.104 . . . . 0.0 108.296 179.977 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 21' ' ' TRP . . . . . . . . . . . . . 5.6 t90 . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.475 1.109 . . . . 0.0 108.028 179.983 . . . . . . . . 0 0 . 1 . 016 nuclear build full ' B' B ' 31' ' ' ARG . . . . . 0.472 ' CA ' ' HB3' ' A' ' 2' ' ' TRP . 0.7 OUTLIER . . . . . 0 N--CA 1.453 -0.28 0 N-CA-C 110.31 -0.255 . . . . 0.0 110.31 . . . . . . . . . 2 2 . 1 . 016 nuclear build full ' B' B ' 32' ' ' TRP . . . . . 0.421 ' HB3' ' CD1' ' B' ' 51' ' ' TRP . 30.4 m95 -116.28 87.91 2.78 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.539 1.149 . . . . 0.0 108.008 179.967 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' B' B ' 33' ' ' CYS . . . . . 0.459 ' HA ' ' CB ' ' B' ' 50' ' ' CYS . 1.6 m -89.39 151.62 21.95 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.508 1.13 . . . . 0.0 108.3 -179.997 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' B' B ' 34' ' ' VAL . . . . . 0.434 HG23 ' O ' ' B' ' 34' ' ' VAL . 2.4 m -150.3 117.51 0.8 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.485 1.116 . . . . 0.0 109.32 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' B' B ' 35' ' ' TYR . . . . . 0.465 ' O ' ' HA ' ' A' ' 6' ' ' ALA . 0.4 OUTLIER -143.31 120.35 11.39 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.477 1.11 . . . . 0.0 111.008 -179.982 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' B' B ' 36' ' ' ALA . . . . . 0.541 ' HB1' ' O ' ' A' ' 7' ' ' TYR . . . -137.32 150.9 48.08 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.471 1.107 . . . . 0.0 109.335 179.958 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' B' B ' 37' ' ' TYR . . . . . 0.597 ' CD1' HD11 ' A' ' 10' ' ' ILE . 17.1 t80 -141.11 78.67 1.66 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.434 1.084 . . . . 0.0 111.032 -179.956 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' B' B ' 38' ' ' VAL . . . . . 0.741 HG22 ' HB3' ' A' ' 9' ' ' ARG . 88.4 t -98.33 141.36 16.37 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.524 1.14 . . . . 0.0 109.322 -179.99 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' B' B ' 39' ' ' ARG . . . . . . . . . . . . . 1.1 ttt180 -139.94 136.11 33.49 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.469 1.106 . . . . 0.0 110.263 -179.98 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 40' ' ' ILE . . . . . 0.55 ' O ' ' N ' ' B' ' 42' ' ' GLY . 0.1 OUTLIER -150.77 158.44 5.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.498 1.124 . . . . 0.0 109.283 179.993 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' B' B ' 41' ' ' ARG . . . . . 0.409 ' N ' ' CG2' ' B' ' 40' ' ' ILE . 5.8 mmp_? 51.08 -85.3 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.492 1.12 . . . . 0.0 110.303 179.999 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' B' B ' 42' ' ' GLY . . . . . 0.55 ' N ' ' O ' ' B' ' 40' ' ' ILE . . . -160.69 28.03 0.31 Allowed Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.519 1.137 . . . . 0.0 111.011 -179.988 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' B' B ' 43' ' ' VAL . . . . . . . . . . . . . 0.9 OUTLIER -130.53 124.57 57.43 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.438 0.728 . . . . 0.0 109.326 179.999 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' B' B ' 44' ' ' LEU . . . . . . . . . . . . . 1.8 tp -100.55 113.73 26.77 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.523 1.139 . . . . 0.0 109.29 -179.968 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 45' ' ' VAL . . . . . . . . . . . . . 2.1 t -103.78 93.58 2.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.486 1.116 . . . . 0.0 109.308 179.985 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 46' ' ' ARG . . . . . 0.557 ' HD2' ' CE2' ' B' ' 37' ' ' TYR . 6.9 ptm180 -111.53 152.13 27.87 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.508 1.13 . . . . 0.0 110.319 179.995 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' B' B ' 47' ' ' TYR . . . . . 0.434 ' O ' ' HA ' ' B' ' 35' ' ' TYR . 4.5 t80 -139.74 144.52 37.51 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.489 1.118 . . . . 0.0 110.99 -179.974 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' B' B ' 48' ' ' ARG . . . . . . . . . . . . . 1.9 ptt85 -151.26 111.54 4.14 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.525 1.14 . . . . 0.0 110.3 -179.978 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' B' B ' 49' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 179.8 163.46 1.03 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.468 1.105 . . . . 0.0 110.257 179.997 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' B' B ' 50' ' ' CYS . . . . . 0.459 ' CB ' ' HA ' ' B' ' 33' ' ' CYS . 3.4 m -146.54 161.57 40.2 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.464 1.102 . . . . 0.0 108.316 179.99 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' B' B ' 51' ' ' TRP . . . . . 0.421 ' CD1' ' HB3' ' B' ' 32' ' ' TRP . 3.1 m95 . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.538 1.149 . . . . 0.0 107.97 -179.974 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 3.0 mmt180 . . . . . 0 N--CA 1.454 -0.266 0 N-CA-C 110.258 -0.275 . . . . 0.0 110.258 . . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 2' ' ' TRP . . . . . 0.598 ' CE3' ' N ' ' B' ' 31' ' ' ARG . 2.7 m95 -108.58 125.74 52.18 Favored 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 107.974 -1.121 . . . . 0.0 107.974 -179.983 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 3' ' ' CYS . . . . . 0.568 ' HB2' ' CH2' ' B' ' 32' ' ' TRP . 1.7 m -146.41 159.01 43.94 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.534 1.146 . . . . 0.0 108.282 -179.984 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 4' ' ' VAL . . . . . 0.575 HG22 ' HB3' ' A' ' 19' ' ' ARG . 2.7 m -144.61 123.0 5.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.483 1.114 . . . . 0.0 109.297 -179.956 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 2.5 m-85 -114.16 142.68 45.94 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.477 1.111 . . . . 0.0 110.965 -179.971 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 6' ' ' ALA . . . . . 0.941 ' HB3' ' HB3' ' A' ' 17' ' ' TYR . . . -134.83 137.5 43.37 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.437 1.086 . . . . 0.0 109.329 179.969 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 7' ' ' TYR . . . . . 1.021 ' CE2' HG21 ' B' ' 38' ' ' VAL . 20.7 t80 -133.95 97.31 3.85 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.49 1.119 . . . . 0.0 111.023 -179.998 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 8' ' ' VAL . . . . . 0.411 ' O ' ' CD1' ' A' ' 14' ' ' LEU . 76.9 t -102.24 141.77 17.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.529 1.143 . . . . 0.0 109.277 -179.99 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 9' ' ' ARG . . . . . 0.831 ' HB3' HG22 ' B' ' 38' ' ' VAL . 9.3 ttt180 -157.53 113.25 2.82 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.48 1.113 . . . . 0.0 110.323 -179.985 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 10' ' ' ILE . . . . . 0.455 ' O ' ' N ' ' A' ' 12' ' ' GLY . 1.2 mt -144.94 151.56 15.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.552 1.157 . . . . 0.0 109.294 179.978 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 11' ' ' ARG . . . . . 0.409 ' HD3' ' N ' ' A' ' 11' ' ' ARG . 6.7 mmt180 60.69 -81.13 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.49 1.119 . . . . 0.0 110.288 -179.995 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 12' ' ' GLY . . . . . 0.455 ' N ' ' O ' ' A' ' 10' ' ' ILE . . . -167.46 28.58 0.17 Allowed Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.514 1.134 . . . . 0.0 110.967 -179.974 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 40.9 t -127.05 126.84 68.92 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.48 0.753 . . . . 0.0 109.319 -179.995 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 14' ' ' LEU . . . . . 0.597 HD11 ' HG3' ' A' ' 16' ' ' ARG . 0.7 OUTLIER -101.01 113.21 26.0 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.528 1.143 . . . . 0.0 109.315 -179.995 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 15' ' ' VAL . . . . . 0.574 ' N ' HD12 ' A' ' 14' ' ' LEU . 1.7 t -112.53 91.63 1.81 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.504 1.128 . . . . 0.0 109.325 -179.998 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 16' ' ' ARG . . . . . 0.597 ' HG3' HD11 ' A' ' 14' ' ' LEU . 29.8 mtp180 -95.37 109.84 21.95 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.524 1.14 . . . . 0.0 110.283 -179.96 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 17' ' ' TYR . . . . . 0.941 ' HB3' ' HB3' ' A' ' 6' ' ' ALA . 4.1 t80 -96.48 156.25 16.42 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.465 1.103 . . . . 0.0 111.029 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 5.5 ptp180 -151.19 163.28 39.21 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.46 1.1 . . . . 0.0 110.308 179.977 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 19' ' ' ARG . . . . . 0.575 ' HB3' HG22 ' A' ' 4' ' ' VAL . 0.0 OUTLIER 179.97 152.3 0.45 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.476 1.11 . . . . 0.0 110.279 -179.98 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 82.0 m -150.29 167.67 26.32 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.47 1.106 . . . . 0.0 108.33 179.993 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 21' ' ' TRP . . . . . . . . . . . . . 1.8 m-90 . . . . . 0 C--N 1.325 -0.477 0 N-CA-C 107.998 -1.112 . . . . 0.0 107.998 -179.978 . . . . . . . . 0 0 . 1 . 017 nuclear build full ' B' B ' 31' ' ' ARG . . . . . 0.598 ' N ' ' CE3' ' A' ' 2' ' ' TRP . 6.0 mpt_? . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 110.248 -0.278 . . . . 0.0 110.248 . . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 32' ' ' TRP . . . . . 0.568 ' CH2' ' HB2' ' A' ' 3' ' ' CYS . 31.4 m95 -125.28 153.55 43.06 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.531 1.145 . . . . 0.0 107.96 -179.985 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 33' ' ' CYS . . . . . 0.465 ' HB2' ' CG1' ' A' ' 4' ' ' VAL . 1.6 m -149.58 154.73 39.14 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.478 1.111 . . . . 0.0 108.309 -179.967 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 34' ' ' VAL . . . . . 0.891 HG21 ' CZ ' ' B' ' 47' ' ' TYR . 35.0 m -150.35 124.87 1.62 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.482 1.114 . . . . 0.0 109.348 179.979 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 35' ' ' TYR . . . . . 0.462 ' O ' ' HA ' ' A' ' 6' ' ' ALA . 2.1 t80 -141.58 108.14 5.33 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.469 1.106 . . . . 0.0 110.997 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 36' ' ' ALA . . . . . 0.432 ' HB1' ' O ' ' A' ' 7' ' ' TYR . . . -129.12 136.78 50.67 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.464 1.103 . . . . 0.0 109.321 179.997 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 37' ' ' TYR . . . . . 0.557 ' CZ ' HD21 ' B' ' 44' ' ' LEU . 13.7 t80 -128.58 78.21 1.83 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.502 1.126 . . . . 0.0 110.988 179.961 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 38' ' ' VAL . . . . . 1.021 HG21 ' CE2' ' A' ' 7' ' ' TYR . 87.6 t -99.51 142.45 15.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.559 1.162 . . . . 0.0 109.259 -179.99 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 39' ' ' ARG . . . . . . . . . . . . . 1.4 ttp85 -139.44 136.17 34.35 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.523 1.139 . . . . 0.0 110.303 -179.978 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 40' ' ' ILE . . . . . 0.53 ' O ' ' N ' ' B' ' 42' ' ' GLY . 0.4 OUTLIER -150.02 157.74 6.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.481 1.113 . . . . 0.0 109.327 -179.983 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' B' B ' 41' ' ' ARG . . . . . 0.402 ' N ' ' CG2' ' B' ' 40' ' ' ILE . 10.1 mmm180 52.9 -84.5 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.467 1.104 . . . . 0.0 110.287 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 42' ' ' GLY . . . . . 0.53 ' N ' ' O ' ' B' ' 40' ' ' ILE . . . -162.1 26.86 0.25 Allowed Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.471 1.107 . . . . 0.0 110.948 -179.984 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 43' ' ' VAL . . . . . . . . . . . . . 0.9 OUTLIER -130.85 123.53 54.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.456 0.739 . . . . 0.0 109.335 179.946 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 44' ' ' LEU . . . . . 0.65 HD11 ' HG2' ' B' ' 46' ' ' ARG . 2.0 tp -100.53 115.21 29.59 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.529 1.143 . . . . 0.0 109.302 -179.98 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 45' ' ' VAL . . . . . . . . . . . . . 3.1 t -97.55 106.18 18.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.515 1.134 . . . . 0.0 109.286 -179.963 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 46' ' ' ARG . . . . . 0.65 ' HG2' HD11 ' B' ' 44' ' ' LEU . 0.4 OUTLIER -109.63 113.49 26.31 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.472 1.107 . . . . 0.0 110.349 179.958 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' B' B ' 47' ' ' TYR . . . . . 0.891 ' CZ ' HG21 ' B' ' 34' ' ' VAL . 5.2 t80 -100.25 135.52 41.55 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.452 1.095 . . . . 0.0 111.0 -179.979 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 48' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -150.47 117.93 6.09 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.491 1.12 . . . . 0.0 110.293 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 49' ' ' ARG . . . . . . . . . . . . . 4.7 tpp180 -165.51 160.48 17.82 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.538 1.149 . . . . 0.0 110.303 -179.971 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' B' B ' 50' ' ' CYS . . . . . 0.448 ' HA ' ' O ' ' B' ' 32' ' ' TRP . 81.1 m -151.3 146.16 25.84 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.53 1.144 . . . . 0.0 108.307 179.974 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' B' B ' 51' ' ' TRP . . . . . 0.432 ' C ' ' CE3' ' B' ' 51' ' ' TRP . 3.4 t90 . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.51 1.131 . . . . 0.0 107.964 -179.985 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.324 0 N-CA-C 110.317 -0.253 . . . . 0.0 110.317 . . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 2' ' ' TRP . . . . . 0.44 ' CE3' ' HB2' ' B' ' 31' ' ' ARG . 1.2 t-105 -133.92 113.49 12.26 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.508 1.13 . . . . 0.0 108.002 -179.972 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 3' ' ' CYS . . . . . 0.611 ' HB2' ' CZ2' ' B' ' 32' ' ' TRP . 1.8 m -129.81 165.12 22.61 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.52 1.138 . . . . 0.0 108.336 179.962 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 4' ' ' VAL . . . . . 0.568 HG22 ' HB3' ' A' ' 19' ' ' ARG . 2.5 m -150.17 121.6 1.2 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.532 1.145 . . . . 0.0 109.272 -179.968 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 3.1 m-85 -113.43 144.02 43.5 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.523 1.139 . . . . 0.0 111.001 -179.994 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 6' ' ' ALA . . . . . 0.951 ' HB3' ' HB3' ' A' ' 17' ' ' TYR . . . -140.48 143.04 35.28 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.512 1.133 . . . . 0.0 109.26 -179.966 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 7' ' ' TYR . . . . . 0.567 ' CD2' ' HG2' ' A' ' 16' ' ' ARG . 9.4 t80 -146.15 107.65 4.26 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.441 1.088 . . . . 0.0 111.021 179.985 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 8' ' ' VAL . . . . . 0.996 HG13 ' HB3' ' B' ' 37' ' ' TYR . 31.7 t -111.14 133.11 57.77 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.456 1.097 . . . . 0.0 109.294 -179.988 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 9' ' ' ARG . . . . . 0.694 HH21 HD11 ' B' ' 40' ' ' ILE . 1.2 ttt85 -147.48 121.51 9.43 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.531 1.144 . . . . 0.0 110.246 -179.965 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 10' ' ' ILE . . . . . 0.472 ' O ' ' N ' ' A' ' 12' ' ' GLY . 1.3 mt -150.63 151.5 12.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.519 1.137 . . . . 0.0 109.285 179.937 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 3.9 mpt_? 58.59 -82.89 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.505 1.128 . . . . 0.0 110.294 179.989 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 12' ' ' GLY . . . . . 0.472 ' N ' ' O ' ' A' ' 10' ' ' ILE . . . -159.96 25.62 0.31 Allowed Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.49 1.119 . . . . 0.0 110.952 -179.976 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 48.0 t -118.12 151.86 20.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.468 0.746 . . . . 0.0 109.291 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 14' ' ' LEU . . . . . 0.717 HD12 ' N ' ' A' ' 15' ' ' VAL . 0.4 OUTLIER -139.52 116.26 10.81 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.458 1.099 . . . . 0.0 109.322 -179.987 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 15' ' ' VAL . . . . . 0.717 ' N ' HD12 ' A' ' 14' ' ' LEU . 1.5 t -121.58 95.08 3.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.477 1.11 . . . . 0.0 109.352 -179.982 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 16' ' ' ARG . . . . . 0.677 ' NH2' HH21 ' A' ' 18' ' ' ARG . 0.3 OUTLIER -90.03 103.23 15.92 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.484 1.115 . . . . 0.0 110.322 -179.96 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 17' ' ' TYR . . . . . 0.951 ' HB3' ' HB3' ' A' ' 6' ' ' ALA . 3.1 t80 -89.91 153.22 20.79 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.538 1.149 . . . . 0.0 110.974 -179.959 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 18' ' ' ARG . . . . . 0.677 HH21 ' NH2' ' A' ' 16' ' ' ARG . 0.0 OUTLIER -151.92 163.79 38.51 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.462 1.101 . . . . 0.0 110.294 179.985 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 19' ' ' ARG . . . . . 0.568 ' HB3' HG22 ' A' ' 4' ' ' VAL . 0.0 OUTLIER 179.77 150.08 0.34 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.524 1.14 . . . . 0.0 110.282 -179.983 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 71.7 m -150.64 145.44 25.87 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.489 1.118 . . . . 0.0 108.286 -179.984 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 21' ' ' TRP . . . . . 0.481 ' C ' ' CE3' ' A' ' 21' ' ' TRP . 1.7 t90 . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.51 1.131 . . . . 0.0 108.031 -179.994 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' B' B ' 31' ' ' ARG . . . . . 0.44 ' HB2' ' CE3' ' A' ' 2' ' ' TRP . 0.6 OUTLIER . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 110.29 -0.263 . . . . 0.0 110.29 . . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 32' ' ' TRP . . . . . 0.611 ' CZ2' ' HB2' ' A' ' 3' ' ' CYS . 18.3 m95 -144.09 105.1 4.21 Favored 'General case' 0 C--N 1.325 -0.487 0 N-CA-C 107.991 -1.114 . . . . 0.0 107.991 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 33' ' ' CYS . . . . . . . . . . . . . 1.7 m -89.33 155.17 19.53 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.514 1.134 . . . . 0.0 108.36 179.956 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' B' B ' 34' ' ' VAL . . . . . 0.673 ' CG2' ' CE1' ' B' ' 47' ' ' TYR . 29.4 m -150.36 125.14 1.67 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.502 1.126 . . . . 0.0 109.32 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 35' ' ' TYR . . . . . 0.463 ' O ' ' HA ' ' A' ' 6' ' ' ALA . 2.7 t80 -143.82 107.92 4.74 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.5 1.125 . . . . 0.0 111.007 179.989 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 36' ' ' ALA . . . . . 0.471 ' HB1' ' O ' ' A' ' 7' ' ' TYR . . . -127.88 161.24 29.51 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.496 1.122 . . . . 0.0 109.327 179.98 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 37' ' ' TYR . . . . . 0.996 ' HB3' HG13 ' A' ' 8' ' ' VAL . 7.6 t80 -150.35 77.47 1.3 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.571 1.169 . . . . 0.0 111.017 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 38' ' ' VAL . . . . . 0.622 HG22 ' HB3' ' A' ' 9' ' ' ARG . 90.9 t -102.9 142.63 16.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.483 1.114 . . . . 0.0 109.335 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 39' ' ' ARG . . . . . . . . . . . . . 7.9 ttp180 -136.3 136.63 39.93 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.53 1.144 . . . . 0.0 110.267 -179.982 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' B' B ' 40' ' ' ILE . . . . . 0.694 HD11 HH21 ' A' ' 9' ' ' ARG . 0.3 OUTLIER -145.74 161.6 11.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.482 1.114 . . . . 0.0 109.273 179.997 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' B' B ' 41' ' ' ARG . . . . . 0.458 ' N ' ' CG2' ' B' ' 40' ' ' ILE . 0.2 OUTLIER 42.02 -91.09 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.472 1.108 . . . . 0.0 110.31 179.994 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' B' B ' 42' ' ' GLY . . . . . 0.535 ' N ' ' O ' ' B' ' 40' ' ' ILE . . . -152.19 33.35 0.86 Allowed Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.49 1.119 . . . . 0.0 110.996 -179.972 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 43' ' ' VAL . . . . . . . . . . . . . 0.9 OUTLIER -134.4 119.37 29.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.539 0.788 . . . . 0.0 109.277 -179.949 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 44' ' ' LEU . . . . . 0.893 HD21 ' HD3' ' B' ' 46' ' ' ARG . 2.5 tp -100.28 115.68 30.49 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.449 1.093 . . . . 0.0 109.282 -179.98 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 45' ' ' VAL . . . . . . . . . . . . . 3.2 t -101.35 106.82 20.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.51 1.131 . . . . 0.0 109.28 -179.98 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' B' B ' 46' ' ' ARG . . . . . 0.893 ' HD3' HD21 ' B' ' 44' ' ' LEU . 62.2 mtm180 -116.58 112.17 20.94 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.434 1.084 . . . . 0.0 110.294 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 47' ' ' TYR . . . . . 0.673 ' CE1' ' CG2' ' B' ' 34' ' ' VAL . 2.0 t80 -100.14 135.44 41.57 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.55 1.156 . . . . 0.0 110.972 -179.995 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 48' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -150.77 105.72 3.31 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.505 1.128 . . . . 0.0 110.259 179.978 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 49' ' ' ARG . . . . . 0.438 ' O ' HG22 ' B' ' 34' ' ' VAL . 3.8 tpp180 179.81 168.57 1.2 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.52 1.137 . . . . 0.0 110.272 179.968 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 50' ' ' CYS . . . . . 0.45 ' HA ' ' O ' ' B' ' 32' ' ' TRP . 3.2 m -143.56 154.71 43.87 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.507 1.129 . . . . 0.0 108.291 -180.0 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' B' B ' 51' ' ' TRP . . . . . . . . . . . . . 21.3 t90 . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.53 1.144 . . . . 0.0 108.002 -179.981 . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 110.298 -0.26 . . . . 0.0 110.298 . . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 2' ' ' TRP . . . . . 0.475 ' HB3' ' CA ' ' B' ' 31' ' ' ARG . 2.8 m95 -134.67 144.67 47.96 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.494 1.121 . . . . 0.0 107.997 -179.991 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 3' ' ' CYS . . . . . 0.411 ' HA ' ' HA ' ' A' ' 20' ' ' CYS . 68.4 m -149.94 -175.52 5.08 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.519 1.137 . . . . 0.0 108.335 179.979 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 4' ' ' VAL . . . . . 0.713 HG22 ' CB ' ' A' ' 19' ' ' ARG . 0.8 OUTLIER -143.63 130.89 17.7 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.526 1.141 . . . . 0.0 109.272 -179.974 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 5' ' ' TYR . . . . . 0.401 ' O ' ' HA ' ' B' ' 34' ' ' VAL . 12.4 m-85 -123.56 126.47 46.72 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.491 1.119 . . . . 0.0 111.005 179.974 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 6' ' ' ALA . . . . . 0.832 ' HB3' ' HB3' ' A' ' 17' ' ' TYR . . . -127.59 148.54 50.36 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.495 1.122 . . . . 0.0 109.289 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 7' ' ' TYR . . . . . 0.524 ' O ' ' HB1' ' B' ' 36' ' ' ALA . 5.3 t80 -148.68 110.92 4.65 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.507 1.13 . . . . 0.0 111.001 179.991 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 8' ' ' VAL . . . . . 1.0 HG13 ' HB3' ' B' ' 37' ' ' TYR . 13.9 t -115.47 132.95 63.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.463 1.102 . . . . 0.0 109.282 -179.993 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 9' ' ' ARG . . . . . 0.656 ' HB3' HG22 ' B' ' 38' ' ' VAL . 0.2 OUTLIER -147.35 120.19 8.69 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.502 1.126 . . . . 0.0 110.319 179.943 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 10' ' ' ILE . . . . . 0.462 ' O ' ' N ' ' A' ' 12' ' ' GLY . 1.5 mt -150.13 152.46 11.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.485 1.115 . . . . 0.0 109.337 179.997 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 2.8 mpt_? 59.34 -82.9 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.496 1.122 . . . . 0.0 110.292 -179.986 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 12' ' ' GLY . . . . . 0.462 ' N ' ' O ' ' A' ' 10' ' ' ILE . . . -160.85 26.09 0.28 Allowed Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.508 1.13 . . . . 0.0 111.013 -179.986 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 25.8 t -121.21 153.8 24.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.504 0.767 . . . . 0.0 109.3 -179.964 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 14' ' ' LEU . . . . . 0.539 HD12 ' N ' ' A' ' 15' ' ' VAL . 0.8 OUTLIER -139.43 112.1 7.82 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.458 1.099 . . . . 0.0 109.331 -179.986 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 15' ' ' VAL . . . . . 0.539 ' N ' HD12 ' A' ' 14' ' ' LEU . 1.6 t -113.97 94.48 3.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.541 1.15 . . . . 0.0 109.275 -179.951 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 16' ' ' ARG . . . . . 0.466 ' HD2' ' CE2' ' A' ' 7' ' ' TYR . 51.3 mtp180 -90.79 104.95 17.48 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.504 1.127 . . . . 0.0 110.277 179.997 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 17' ' ' TYR . . . . . 0.832 ' HB3' ' HB3' ' A' ' 6' ' ' ALA . 4.4 t80 -92.45 156.75 16.98 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.425 1.078 . . . . 0.0 111.005 180.0 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 18' ' ' ARG . . . . . 0.408 ' HG3' ' O ' ' A' ' 17' ' ' TYR . 17.7 mtp180 -150.23 175.23 11.97 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.531 1.144 . . . . 0.0 110.303 179.998 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 19' ' ' ARG . . . . . 0.713 ' CB ' HG22 ' A' ' 4' ' ' VAL . 0.0 OUTLIER 179.72 156.39 0.6 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.453 1.096 . . . . 0.0 110.317 -179.996 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 20' ' ' CYS . . . . . 0.411 ' HA ' ' HA ' ' A' ' 3' ' ' CYS . 22.6 m -148.21 155.25 41.14 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.492 1.12 . . . . 0.0 108.303 -179.94 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 21' ' ' TRP . . . . . . . . . . . . . 1.6 t-105 . . . . . 0 C--N 1.325 -0.458 0 N-CA-C 107.972 -1.121 . . . . 0.0 107.972 -179.983 . . . . . . . . 0 0 . 1 . 019 nuclear build full ' B' B ' 31' ' ' ARG . . . . . 0.491 ' CG ' ' O ' ' B' ' 51' ' ' TRP . 0.6 OUTLIER . . . . . 0 N--CA 1.453 -0.277 0 N-CA-C 110.251 -0.277 . . . . 0.0 110.251 . . . . . . . . . 2 2 . 1 . 019 nuclear build full ' B' B ' 32' ' ' TRP . . . . . 0.438 ' O ' ' HA ' ' B' ' 50' ' ' CYS . 29.8 m95 -114.61 85.9 2.33 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.527 1.142 . . . . 0.0 107.995 -179.981 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' B' B ' 33' ' ' CYS . . . . . . . . . . . . . 1.6 m -88.79 151.6 22.29 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.512 1.132 . . . . 0.0 108.289 179.997 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' B' B ' 34' ' ' VAL . . . . . 0.859 HG21 ' CE2' ' B' ' 47' ' ' TYR . 3.2 m -150.63 120.66 0.99 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.519 1.137 . . . . 0.0 109.288 -179.979 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' B' B ' 35' ' ' TYR . . . . . 0.45 ' O ' ' HA ' ' A' ' 6' ' ' ALA . 4.0 t80 -144.53 114.95 7.59 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.488 1.117 . . . . 0.0 110.985 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' B' B ' 36' ' ' ALA . . . . . 0.524 ' HB1' ' O ' ' A' ' 7' ' ' TYR . . . -133.96 157.64 45.54 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.471 1.107 . . . . 0.0 109.305 179.973 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' B' B ' 37' ' ' TYR . . . . . 1.0 ' HB3' HG13 ' A' ' 8' ' ' VAL . 17.7 t80 -146.81 80.22 1.54 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.515 1.134 . . . . 0.0 110.988 -179.973 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' B' B ' 38' ' ' VAL . . . . . 0.656 HG22 ' HB3' ' A' ' 9' ' ' ARG . 84.7 t -103.81 138.1 29.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.466 1.104 . . . . 0.0 109.288 179.997 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' B' B ' 39' ' ' ARG . . . . . . . . . . . . . 11.1 ttp180 -127.44 137.35 52.68 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.548 1.155 . . . . 0.0 110.258 -179.964 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' B' B ' 40' ' ' ILE . . . . . 0.601 ' CD1' HH21 ' A' ' 9' ' ' ARG . 1.4 mt -140.49 138.7 36.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.488 1.117 . . . . 0.0 109.279 -179.984 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' B' B ' 41' ' ' ARG . . . . . . . . . . . . . 18.7 mmm180 58.33 -82.42 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.499 1.125 . . . . 0.0 110.266 179.992 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' B' B ' 42' ' ' GLY . . . . . 0.488 ' N ' ' O ' ' B' ' 40' ' ' ILE . . . -157.77 24.47 0.42 Allowed Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.486 1.116 . . . . 0.0 111.009 -179.983 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' B' B ' 43' ' ' VAL . . . . . . . . . . . . . 0.9 OUTLIER -123.81 124.97 70.39 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.486 0.756 . . . . 0.0 109.312 -179.986 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' B' B ' 44' ' ' LEU . . . . . 0.546 HD22 ' OH ' ' B' ' 37' ' ' TYR . 2.3 tp -100.25 118.28 36.23 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.533 1.146 . . . . 0.0 109.295 -179.991 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' B' B ' 45' ' ' VAL . . . . . . . . . . . . . 2.5 t -108.49 92.56 2.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.49 1.119 . . . . 0.0 109.241 -179.975 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' B' B ' 46' ' ' ARG . . . . . 0.46 ' HD2' ' CE2' ' B' ' 37' ' ' TYR . 7.4 ptm180 -110.16 121.13 44.55 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.522 1.139 . . . . 0.0 110.321 179.941 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' B' B ' 47' ' ' TYR . . . . . 0.859 ' CE2' HG21 ' B' ' 34' ' ' VAL . 4.0 t80 -100.31 144.54 29.2 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.528 1.143 . . . . 0.0 111.017 179.983 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' B' B ' 48' ' ' ARG . . . . . 0.45 ' NH1' HH21 ' B' ' 46' ' ' ARG . 2.3 ptt180 -150.39 119.65 6.82 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.462 1.101 . . . . 0.0 110.328 -179.999 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' B' B ' 49' ' ' ARG . . . . . 0.592 ' CZ ' ' CE3' ' B' ' 51' ' ' TRP . 0.0 OUTLIER -178.49 149.52 0.5 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.456 1.098 . . . . 0.0 110.27 -179.978 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' B' B ' 50' ' ' CYS . . . . . 0.561 ' N ' ' CD ' ' B' ' 49' ' ' ARG . 60.9 m -141.95 136.43 30.37 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.45 1.094 . . . . 0.0 108.303 -179.993 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' B' B ' 51' ' ' TRP . . . . . 0.592 ' CE3' ' CZ ' ' B' ' 49' ' ' ARG . 1.4 t-105 . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.49 1.119 . . . . 0.0 108.001 -179.979 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 1' ' ' ARG . . . . . 0.444 ' N ' ' CD ' ' A' ' 1' ' ' ARG . 6.5 mpt_? . . . . . 0 N--CA 1.452 -0.33 0 N-CA-C 110.315 -0.254 . . . . 0.0 110.315 . . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 2' ' ' TRP . . . . . 0.653 ' CE3' ' N ' ' B' ' 31' ' ' ARG . 2.5 m95 -110.2 127.56 55.01 Favored 'General case' 0 C--N 1.324 -0.5 0 N-CA-C 108.011 -1.107 . . . . 0.0 108.011 179.973 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 3' ' ' CYS . . . . . 0.579 ' HB2' ' CZ2' ' B' ' 32' ' ' TRP . 1.8 m -106.68 160.33 15.54 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.527 1.142 . . . . 0.0 108.285 -179.998 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 4' ' ' VAL . . . . . 0.987 HG23 ' HB3' ' A' ' 19' ' ' ARG . 0.4 OUTLIER -145.71 112.8 1.23 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.469 1.106 . . . . 0.0 109.343 179.971 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 3.0 m-85 -114.8 156.82 24.18 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.563 1.164 . . . . 0.0 110.977 -179.971 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 6' ' ' ALA . . . . . 0.976 ' HB3' ' HB3' ' A' ' 17' ' ' TYR . . . -150.51 145.7 26.15 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.49 1.119 . . . . 0.0 109.323 179.942 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 7' ' ' TYR . . . . . 0.563 ' O ' ' HB1' ' B' ' 36' ' ' ALA . 0.7 OUTLIER -150.65 111.78 4.36 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.495 1.122 . . . . 0.0 111.055 179.966 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 8' ' ' VAL . . . . . 0.859 HG13 ' HB3' ' B' ' 37' ' ' TYR . 39.6 t -115.67 141.42 32.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.523 1.14 . . . . 0.0 109.302 -179.97 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 9' ' ' ARG . . . . . 0.69 HH21 HG13 ' B' ' 40' ' ' ILE . 0.4 OUTLIER -159.88 114.96 2.36 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.493 1.121 . . . . 0.0 110.312 179.977 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 10' ' ' ILE . . . . . 0.491 HD11 ' CD1' ' B' ' 37' ' ' TYR . 1.4 mt -144.23 170.35 8.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.489 1.118 . . . . 0.0 109.298 179.978 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 11' ' ' ARG . . . . . 0.451 ' H ' HG22 ' A' ' 10' ' ' ILE . 3.2 mpt_? 39.81 -94.69 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.455 1.097 . . . . 0.0 110.284 -179.982 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 12' ' ' GLY . . . . . 0.487 ' N ' ' O ' ' A' ' 10' ' ' ILE . . . -142.87 13.78 2.4 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.445 1.091 . . . . 0.0 111.016 -179.98 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 58.9 t -103.65 151.45 6.53 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.499 0.764 . . . . 0.0 109.29 -179.958 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 14' ' ' LEU . . . . . 0.723 HD11 ' HG3' ' A' ' 16' ' ' ARG . 0.3 OUTLIER -139.44 114.72 9.72 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.546 1.154 . . . . 0.0 109.278 -179.946 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 15' ' ' VAL . . . . . 0.707 ' N ' HD12 ' A' ' 14' ' ' LEU . 1.7 t -125.38 93.86 2.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.547 1.155 . . . . 0.0 109.269 179.997 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 16' ' ' ARG . . . . . 0.723 ' HG3' HD11 ' A' ' 14' ' ' LEU . 35.0 mtp180 -97.21 105.55 17.72 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.512 1.133 . . . . 0.0 110.284 -179.989 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 17' ' ' TYR . . . . . 0.976 ' HB3' ' HB3' ' A' ' 6' ' ' ALA . 3.3 t80 -89.96 159.16 17.04 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.457 1.098 . . . . 0.0 111.007 179.996 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 2.7 ptp180 -151.11 152.77 33.87 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.516 1.135 . . . . 0.0 110.299 -179.99 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 19' ' ' ARG . . . . . 0.987 ' HB3' HG23 ' A' ' 4' ' ' VAL . 9.0 ttt180 -170.56 146.28 2.71 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.524 1.14 . . . . 0.0 110.33 -179.989 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 1.7 m -151.13 141.87 22.78 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.518 1.136 . . . . 0.0 108.282 179.995 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 21' ' ' TRP . . . . . 0.668 ' HE1' HH21 ' A' ' 19' ' ' ARG . 5.7 m-90 . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.505 1.128 . . . . 0.0 108.043 179.953 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' B' B ' 31' ' ' ARG . . . . . 0.653 ' N ' ' CE3' ' A' ' 2' ' ' TRP . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.283 0 N-CA-C 110.315 -0.254 . . . . 0.0 110.315 . . . . . . . . . 2 2 . 1 . 020 nuclear build full ' B' B ' 32' ' ' TRP . . . . . 0.579 ' CZ2' ' HB2' ' A' ' 3' ' ' CYS . 28.4 m95 -134.02 95.78 3.5 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.508 1.13 . . . . 0.0 108.037 179.976 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' B' B ' 33' ' ' CYS . . . . . 0.849 ' HB2' HG12 ' A' ' 4' ' ' VAL . 1.7 m -89.73 155.79 18.97 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.473 1.108 . . . . 0.0 108.279 -179.964 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 2.1 m -150.13 137.24 13.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.507 1.13 . . . . 0.0 109.31 179.98 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' B' B ' 35' ' ' TYR . . . . . 0.44 ' O ' ' HA ' ' A' ' 6' ' ' ALA . 4.6 t80 -143.37 103.91 4.18 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.527 1.142 . . . . 0.0 111.011 -179.976 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' B' B ' 36' ' ' ALA . . . . . 0.563 ' HB1' ' O ' ' A' ' 7' ' ' TYR . . . -129.06 160.07 33.94 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.464 1.102 . . . . 0.0 109.297 -179.987 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' B' B ' 37' ' ' TYR . . . . . 0.859 ' HB3' HG13 ' A' ' 8' ' ' VAL . 6.7 t80 -150.35 73.44 1.14 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.491 1.119 . . . . 0.0 111.038 179.997 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' B' B ' 38' ' ' VAL . . . . . 0.41 ' HA ' ' O ' ' A' ' 9' ' ' ARG . 60.3 t -94.01 147.66 5.43 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.491 1.119 . . . . 0.0 109.345 179.981 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' B' B ' 39' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -146.14 135.23 22.67 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.493 1.12 . . . . 0.0 110.306 -179.998 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' B' B ' 40' ' ' ILE . . . . . 0.69 HG13 HH21 ' A' ' 9' ' ' ARG . 0.2 OUTLIER -151.21 157.15 5.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.573 1.17 . . . . 0.0 109.313 -179.972 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' B' B ' 41' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER 52.59 -84.52 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.48 1.113 . . . . 0.0 110.286 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' B' B ' 42' ' ' GLY . . . . . 0.538 ' N ' ' O ' ' B' ' 40' ' ' ILE . . . -161.06 26.45 0.28 Allowed Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.495 1.122 . . . . 0.0 111.01 -179.986 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' B' B ' 43' ' ' VAL . . . . . . . . . . . . . 1.0 OUTLIER -130.45 127.79 62.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.517 0.775 . . . . 0.0 109.255 -179.992 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' B' B ' 44' ' ' LEU . . . . . . . . . . . . . 2.4 tp -100.3 112.48 24.81 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.465 1.103 . . . . 0.0 109.339 179.959 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' B' B ' 45' ' ' VAL . . . . . . . . . . . . . 2.1 t -99.37 84.61 1.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.492 1.12 . . . . 0.0 109.268 -179.955 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' B' B ' 46' ' ' ARG . . . . . 0.611 HH21 HH21 ' B' ' 48' ' ' ARG . 0.5 OUTLIER -110.92 152.25 26.97 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.478 1.111 . . . . 0.0 110.315 179.986 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' B' B ' 47' ' ' TYR . . . . . 0.418 ' N ' ' CG ' ' B' ' 46' ' ' ARG . 3.4 t80 -139.59 142.95 37.08 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.482 1.114 . . . . 0.0 111.018 -179.976 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' B' B ' 48' ' ' ARG . . . . . 0.611 HH21 HH21 ' B' ' 46' ' ' ARG . 0.0 OUTLIER -150.04 85.68 1.41 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.513 1.133 . . . . 0.0 110.281 179.999 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' B' B ' 49' ' ' ARG . . . . . 0.586 ' HA ' ' NE ' ' B' ' 49' ' ' ARG . 0.0 OUTLIER -170.51 -157.89 0.15 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.46 1.1 . . . . 0.0 110.349 -179.989 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' B' B ' 50' ' ' CYS . . . . . 0.495 ' N ' ' HD3' ' B' ' 49' ' ' ARG . 1.6 m -151.49 -168.13 3.0 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.511 1.132 . . . . 0.0 108.328 179.99 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' B' B ' 51' ' ' TRP . . . . . . . . . . . . . 4.6 t90 . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.489 1.118 . . . . 0.0 108.036 179.962 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 2' ' ' TRP . . . . . 0.641 ' CE3' ' N ' ' B' ' 31' ' ' ARG . 2.3 m95 . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 107.964 -1.125 . . . . 0.0 107.964 . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . 0.56 ' HB2' ' CH2' ' B' ' 32' ' ' TRP . 10.2 m -134.15 175.92 9.05 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.484 1.115 . . . . 0.0 108.303 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 4' ' ' VAL . . . . . 0.668 HG22 ' HB3' ' A' ' 19' ' ' ARG . 0.9 OUTLIER -149.95 130.54 4.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.459 1.099 . . . . 0.0 109.302 179.993 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 1.8 m-85 -124.19 127.6 47.98 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.485 1.115 . . . . 0.0 110.972 179.977 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . 0.847 ' HB3' ' HB3' ' A' ' 17' ' ' TYR . . . -127.0 149.32 49.94 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.494 1.121 . . . . 0.0 109.337 179.942 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 7' ' ' TYR . . . . . 0.612 ' O ' ' HB1' ' B' ' 36' ' ' ALA . 7.1 t80 -148.89 116.18 6.13 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.48 1.113 . . . . 0.0 110.97 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 8' ' ' VAL . . . . . 0.979 HG13 ' HB3' ' B' ' 37' ' ' TYR . 11.8 t -118.19 133.87 63.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.522 1.139 . . . . 0.0 109.258 -179.972 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 9' ' ' ARG . . . . . 0.611 ' HB3' HG22 ' B' ' 38' ' ' VAL . 0.2 OUTLIER -147.77 118.32 7.47 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.522 1.139 . . . . 0.0 110.268 -179.996 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 10' ' ' ILE . . . . . 0.53 HG23 ' HB3' ' B' ' 39' ' ' ARG . 1.4 mt -150.01 153.49 10.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.484 1.115 . . . . 0.0 109.355 179.925 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 2.7 mpt_? 59.51 -82.9 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.495 1.122 . . . . 0.0 110.297 -179.977 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 12' ' ' GLY . . . . . 0.457 ' N ' ' O ' ' A' ' 10' ' ' ILE . . . -161.66 26.43 0.26 Allowed Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.493 1.121 . . . . 0.0 111.009 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 96.4 t -122.4 154.59 27.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.481 0.753 . . . . 0.0 109.305 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . 0.526 HD12 ' N ' ' A' ' 15' ' ' VAL . 1.0 OUTLIER -139.33 111.89 7.72 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.474 1.109 . . . . 0.0 109.32 -179.984 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 15' ' ' VAL . . . . . 0.526 ' N ' HD12 ' A' ' 14' ' ' LEU . 1.7 t -113.4 94.18 2.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.551 1.157 . . . . 0.0 109.274 -179.977 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 16' ' ' ARG . . . . . 0.56 ' HG2' ' CD2' ' A' ' 7' ' ' TYR . 15.3 mtp-105 -90.0 102.7 15.4 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.518 1.136 . . . . 0.0 110.281 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 17' ' ' TYR . . . . . 0.847 ' HB3' ' HB3' ' A' ' 6' ' ' ALA . 4.5 t80 -89.81 157.17 18.04 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.536 1.148 . . . . 0.0 111.022 179.968 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 9.3 ptm180 -152.14 172.59 16.11 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.507 1.129 . . . . 0.0 110.264 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . 0.668 ' HB3' HG22 ' A' ' 4' ' ' VAL . 0.0 OUTLIER 179.57 152.73 0.43 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.521 1.138 . . . . 0.0 110.328 179.997 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 59.9 m -150.64 157.1 42.58 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.505 1.128 . . . . 0.0 108.291 179.983 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 21' ' ' TRP . . . . . 0.469 ' CZ2' ' CZ ' ' A' ' 19' ' ' ARG . 1.2 m-90 . . . . . 0 C--N 1.325 -0.477 0 N-CA-C 108.026 -1.101 . . . . 0.0 108.026 179.954 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' B' B ' 31' ' ' ARG . . . . . 0.641 ' N ' ' CE3' ' A' ' 2' ' ' TRP . 0.9 OUTLIER . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 110.279 -0.267 . . . . 0.0 110.279 . . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 32' ' ' TRP . . . . . 0.56 ' CH2' ' HB2' ' A' ' 3' ' ' CYS . 26.8 m95 -138.73 104.91 5.22 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.536 1.147 . . . . 0.0 107.936 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 33' ' ' CYS . . . . . . . . . . . . . 1.7 m -88.92 152.41 21.74 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.511 1.132 . . . . 0.0 108.3 179.976 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' B' B ' 34' ' ' VAL . . . . . 0.558 ' CG2' ' CE1' ' B' ' 47' ' ' TYR . 2.9 m -150.46 121.87 1.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.479 1.112 . . . . 0.0 109.333 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 35' ' ' TYR . . . . . 0.448 ' O ' ' HA ' ' A' ' 6' ' ' ALA . 3.6 t80 -145.23 115.66 7.6 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.496 1.123 . . . . 0.0 110.982 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 36' ' ' ALA . . . . . 0.612 ' HB1' ' O ' ' A' ' 7' ' ' TYR . . . -133.87 162.14 32.84 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.529 1.143 . . . . 0.0 109.322 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 37' ' ' TYR . . . . . 0.979 ' HB3' HG13 ' A' ' 8' ' ' VAL . 17.9 t80 -148.87 80.19 1.43 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.545 1.153 . . . . 0.0 110.995 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 38' ' ' VAL . . . . . 0.611 HG22 ' HB3' ' A' ' 9' ' ' ARG . 95.8 t -99.07 140.31 18.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.475 1.109 . . . . 0.0 109.32 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 39' ' ' ARG . . . . . 0.53 ' HB3' HG23 ' A' ' 10' ' ' ILE . 1.5 ttp180 -142.54 135.69 28.54 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.49 1.119 . . . . 0.0 110.301 -179.977 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 40' ' ' ILE . . . . . 0.549 ' CD1' ' NH2' ' A' ' 9' ' ' ARG . 0.2 OUTLIER -150.12 159.07 5.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.461 1.1 . . . . 0.0 109.306 -179.977 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' B' B ' 41' ' ' ARG . . . . . 0.424 ' N ' ' CG2' ' B' ' 40' ' ' ILE . 13.9 mmm180 54.38 -83.95 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.447 1.092 . . . . 0.0 110.291 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 42' ' ' GLY . . . . . 0.515 ' N ' ' O ' ' B' ' 40' ' ' ILE . . . -163.41 27.21 0.22 Allowed Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.486 1.116 . . . . 0.0 111.019 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 43' ' ' VAL . . . . . . . . . . . . . 0.9 OUTLIER -132.28 124.9 53.13 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.493 0.76 . . . . 0.0 109.329 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 44' ' ' LEU . . . . . 0.802 HD11 ' HG2' ' B' ' 46' ' ' ARG . 2.9 tp -100.35 116.44 32.33 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.47 1.106 . . . . 0.0 109.293 -179.98 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 45' ' ' VAL . . . . . . . . . . . . . 2.6 t -99.66 102.55 13.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.514 1.134 . . . . 0.0 109.285 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' B' B ' 46' ' ' ARG . . . . . 0.802 ' HG2' HD11 ' B' ' 44' ' ' LEU . 11.7 mtm180 -105.42 147.6 28.06 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.511 1.132 . . . . 0.0 110.259 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 47' ' ' TYR . . . . . 0.558 ' CE1' ' CG2' ' B' ' 34' ' ' VAL . 2.2 t80 -139.79 135.75 33.36 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.467 1.104 . . . . 0.0 111.036 179.954 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 48' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -151.0 123.03 8.2 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.457 1.098 . . . . 0.0 110.324 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 49' ' ' ARG . . . . . 0.564 ' CD ' ' N ' ' B' ' 50' ' ' CYS . 0.0 OUTLIER -178.13 149.98 0.57 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.476 1.11 . . . . 0.0 110.235 -179.995 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' B' B ' 50' ' ' CYS . . . . . 0.564 ' N ' ' CD ' ' B' ' 49' ' ' ARG . 51.7 m -139.17 136.32 34.95 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.507 1.129 . . . . 0.0 108.285 179.964 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' B' B ' 51' ' ' TRP . . . . . 0.557 ' CE2' ' NH2' ' B' ' 49' ' ' ARG . 3.7 m-90 . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.504 1.128 . . . . 0.0 108.011 179.995 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 2' ' ' TRP . . . . . 0.495 ' CB ' ' N ' ' B' ' 31' ' ' ARG . 3.6 m95 . . . . . 0 N--CA 1.453 -0.291 0 N-CA-C 107.955 -1.128 . . . . 0.0 107.955 . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . 0.409 ' HA ' ' HA ' ' A' ' 20' ' ' CYS . 92.5 m -150.26 -173.67 4.51 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.53 1.144 . . . . 0.0 108.29 -179.971 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 4' ' ' VAL . . . . . 0.703 HG22 ' HB3' ' A' ' 19' ' ' ARG . 0.8 OUTLIER -142.8 132.76 22.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.476 1.11 . . . . 0.0 109.306 179.997 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 3.1 m-85 -123.69 126.07 45.91 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.496 1.123 . . . . 0.0 111.027 179.999 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . 0.847 ' HB3' ' HB3' ' A' ' 17' ' ' TYR . . . -127.44 148.38 50.29 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.514 1.134 . . . . 0.0 109.321 179.978 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 7' ' ' TYR . . . . . 0.621 ' O ' ' HB1' ' B' ' 36' ' ' ALA . 5.7 t80 -149.39 117.04 6.19 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.494 1.121 . . . . 0.0 110.991 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 8' ' ' VAL . . . . . 0.922 HG13 ' HB3' ' B' ' 37' ' ' TYR . 21.5 t -117.21 134.37 61.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.474 1.108 . . . . 0.0 109.259 -179.968 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 9' ' ' ARG . . . . . 0.712 ' HB3' HG22 ' B' ' 38' ' ' VAL . 0.2 OUTLIER -146.79 117.1 7.4 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.583 1.177 . . . . 0.0 110.278 -179.989 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 10' ' ' ILE . . . . . 0.584 HD11 ' CD1' ' B' ' 37' ' ' TYR . 1.5 mt -150.32 152.61 11.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.475 1.11 . . . . 0.0 109.284 179.979 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 2.8 mpt_? 58.34 -83.56 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.451 1.094 . . . . 0.0 110.322 -179.969 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 12' ' ' GLY . . . . . 0.467 ' N ' ' O ' ' A' ' 10' ' ' ILE . . . -160.43 25.72 0.29 Allowed Glycine 0 CA--C 1.531 1.056 0 O-C-N 124.476 1.11 . . . . 0.0 110.993 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 45.0 t -120.69 154.7 24.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.568 0.805 . . . . 0.0 109.307 179.977 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . 0.502 HD12 ' N ' ' A' ' 15' ' ' VAL . 1.2 tp -139.5 112.52 8.07 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.533 1.146 . . . . 0.0 109.26 -179.974 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 15' ' ' VAL . . . . . 0.502 ' N ' HD12 ' A' ' 14' ' ' LEU . 1.7 t -112.66 94.01 2.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.496 1.122 . . . . 0.0 109.326 -180.0 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 16' ' ' ARG . . . . . 0.57 ' HG2' ' CD2' ' A' ' 7' ' ' TYR . 1.0 OUTLIER -91.19 100.14 13.02 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.504 1.127 . . . . 0.0 110.339 179.993 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 17' ' ' TYR . . . . . 0.847 ' HB3' ' HB3' ' A' ' 6' ' ' ALA . 4.1 t80 -89.91 158.55 17.37 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.479 1.112 . . . . 0.0 110.987 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 1.7 ptm180 -151.67 175.79 12.02 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.454 1.096 . . . . 0.0 110.322 179.977 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . 0.703 ' HB3' HG22 ' A' ' 4' ' ' VAL . 0.1 OUTLIER 179.78 158.71 0.72 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.496 1.123 . . . . 0.0 110.309 -179.994 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 20' ' ' CYS . . . . . 0.409 ' HA ' ' HA ' ' A' ' 3' ' ' CYS . 10.6 m -146.03 158.59 43.87 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.527 1.142 . . . . 0.0 108.244 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 21' ' ' TRP . . . . . . . . . . . . . 3.0 t90 . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.503 1.127 . . . . 0.0 108.039 179.952 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' B' B ' 31' ' ' ARG . . . . . 0.501 ' CG ' ' O ' ' B' ' 51' ' ' TRP . 0.7 OUTLIER . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 110.295 -0.261 . . . . 0.0 110.295 . . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 32' ' ' TRP . . . . . . . . . . . . . 31.0 m95 -115.02 88.42 2.87 Favored 'General case' 0 C--N 1.326 -0.456 0 N-CA-C 107.986 -1.116 . . . . 0.0 107.986 179.967 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' B' B ' 33' ' ' CYS . . . . . . . . . . . . . 1.6 m -89.21 153.48 20.89 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.499 1.124 . . . . 0.0 108.276 179.994 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' B' B ' 34' ' ' VAL . . . . . 0.86 HG21 ' CZ ' ' B' ' 47' ' ' TYR . 16.8 m -150.14 119.5 0.98 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.526 1.141 . . . . 0.0 109.302 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 35' ' ' TYR . . . . . 0.436 ' O ' ' HA ' ' A' ' 6' ' ' ALA . 5.0 t80 -142.75 114.28 7.96 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.505 1.128 . . . . 0.0 111.002 179.968 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 36' ' ' ALA . . . . . 0.621 ' HB1' ' O ' ' A' ' 7' ' ' TYR . . . -134.45 159.45 41.05 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.49 1.119 . . . . 0.0 109.302 179.979 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 37' ' ' TYR . . . . . 0.922 ' HB3' HG13 ' A' ' 8' ' ' VAL . 15.4 t80 -144.79 79.65 1.6 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.491 1.119 . . . . 0.0 111.031 179.998 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 38' ' ' VAL . . . . . 0.712 HG22 ' HB3' ' A' ' 9' ' ' ARG . 97.8 t -101.6 139.8 21.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.525 1.141 . . . . 0.0 109.29 -179.982 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 39' ' ' ARG . . . . . . . . . . . . . 6.4 ttp180 -133.39 133.43 42.39 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.533 1.146 . . . . 0.0 110.293 179.966 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' B' B ' 40' ' ' ILE . . . . . 0.536 ' O ' ' N ' ' B' ' 42' ' ' GLY . 3.0 mp -137.95 163.8 29.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.518 1.137 . . . . 0.0 109.306 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 41' ' ' ARG . . . . . 0.469 ' N ' HG22 ' B' ' 40' ' ' ILE . 42.1 mmm-85 39.61 -92.04 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.48 1.113 . . . . 0.0 110.302 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 42' ' ' GLY . . . . . 0.536 ' N ' ' O ' ' B' ' 40' ' ' ILE . . . -151.02 36.69 0.88 Allowed Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.51 1.131 . . . . 0.0 110.975 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 43' ' ' VAL . . . . . . . . . . . . . 1.0 OUTLIER -139.31 126.23 24.57 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.52 0.777 . . . . 0.0 109.325 179.939 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 44' ' ' LEU . . . . . 0.604 HD11 ' HG2' ' B' ' 46' ' ' ARG . 2.5 tp -100.14 120.85 40.51 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.477 1.11 . . . . 0.0 109.283 -179.984 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 45' ' ' VAL . . . . . 0.41 ' N ' HD12 ' B' ' 44' ' ' LEU . 3.0 t -103.66 106.36 20.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.458 1.098 . . . . 0.0 109.335 179.961 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 46' ' ' ARG . . . . . 0.604 ' HG2' HD11 ' B' ' 44' ' ' LEU . 2.5 mtm180 -109.9 113.57 26.41 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.439 1.087 . . . . 0.0 110.274 -179.942 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 47' ' ' TYR . . . . . 0.86 ' CZ ' HG21 ' B' ' 34' ' ' VAL . 4.4 t80 -100.45 136.78 39.79 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.54 1.15 . . . . 0.0 111.011 -180.0 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 48' ' ' ARG . . . . . . . . . . . . . 2.9 ptt-85 -151.04 126.15 9.88 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.515 1.135 . . . . 0.0 110.32 179.993 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' B' B ' 49' ' ' ARG . . . . . 0.639 ' NH2' ' CZ2' ' B' ' 51' ' ' TRP . 0.0 OUTLIER -175.86 155.13 1.61 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.455 1.097 . . . . 0.0 110.307 -179.968 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' B' B ' 50' ' ' CYS . . . . . 0.425 ' N ' ' CD ' ' B' ' 49' ' ' ARG . 85.3 m -150.38 143.3 24.75 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.513 1.133 . . . . 0.0 108.329 179.987 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' B' B ' 51' ' ' TRP . . . . . 0.639 ' CZ2' ' NH2' ' B' ' 49' ' ' ARG . 0.5 OUTLIER . . . . . 0 C--N 1.325 -0.462 0 N-CA-C 107.983 -1.117 . . . . 0.0 107.983 -179.96 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 2' ' ' TRP . . . . . 0.612 ' CE3' ' N ' ' B' ' 31' ' ' ARG . 1.7 m95 . . . . . 0 N--CA 1.452 -0.334 0 N-CA-C 107.972 -1.121 . . . . 0.0 107.972 . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . 0.573 ' HB2' ' CH2' ' B' ' 32' ' ' TRP . 1.7 m -126.18 168.43 14.06 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.472 1.107 . . . . 0.0 108.295 180.0 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 4' ' ' VAL . . . . . 0.544 HG22 ' HB3' ' A' ' 19' ' ' ARG . 1.4 m -150.31 124.8 1.62 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.515 1.135 . . . . 0.0 109.273 -179.965 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 3.8 m-85 -121.63 138.0 54.51 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.467 1.104 . . . . 0.0 111.014 179.978 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . 0.906 ' HB3' ' HB3' ' A' ' 17' ' ' TYR . . . -131.45 144.38 51.13 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.519 1.137 . . . . 0.0 109.317 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 7' ' ' TYR . . . . . 0.539 ' O ' ' HB1' ' B' ' 36' ' ' ALA . 0.6 OUTLIER -142.96 108.62 5.1 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.504 1.127 . . . . 0.0 111.012 179.999 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 8' ' ' VAL . . . . . 0.496 HG13 ' HB3' ' B' ' 37' ' ' TYR . 47.5 t -110.8 145.71 16.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.503 1.127 . . . . 0.0 109.282 -179.967 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 9' ' ' ARG . . . . . 0.902 ' HB3' HG22 ' B' ' 38' ' ' VAL . 9.6 ttt-85 -160.23 113.42 2.11 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.466 1.104 . . . . 0.0 110.282 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 10' ' ' ILE . . . . . 0.458 ' O ' ' N ' ' A' ' 12' ' ' GLY . 1.3 mt -143.63 151.65 16.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.53 1.144 . . . . 0.0 109.292 -179.973 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 2.1 mpt_? 57.5 -84.98 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.552 1.157 . . . . 0.0 110.297 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 12' ' ' GLY . . . . . 0.458 ' N ' ' O ' ' A' ' 10' ' ' ILE . . . -161.56 26.08 0.26 Allowed Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.476 1.11 . . . . 0.0 111.029 179.997 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 40.7 t -121.07 126.63 75.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.508 0.77 . . . . 0.0 109.276 -179.945 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . 0.666 HD11 ' CG ' ' A' ' 16' ' ' ARG . 0.4 OUTLIER -100.75 113.6 26.64 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.505 1.128 . . . . 0.0 109.318 179.977 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 15' ' ' VAL . . . . . 0.604 ' N ' HD12 ' A' ' 14' ' ' LEU . 2.8 t -119.99 92.54 2.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.481 1.113 . . . . 0.0 109.287 -179.96 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 16' ' ' ARG . . . . . 0.666 ' CG ' HD11 ' A' ' 14' ' ' LEU . 24.6 mtp180 -102.55 117.64 35.14 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.512 1.133 . . . . 0.0 110.258 -179.949 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 17' ' ' TYR . . . . . 0.906 ' HB3' ' HB3' ' A' ' 6' ' ' ALA . 4.2 t80 -97.92 158.16 15.69 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.556 1.16 . . . . 0.0 111.011 179.992 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 1.4 ptp180 -151.3 158.25 43.58 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.49 1.119 . . . . 0.0 110.29 -179.974 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . 0.544 ' HB3' HG22 ' A' ' 4' ' ' VAL . 0.0 OUTLIER 179.72 154.99 0.54 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.494 1.121 . . . . 0.0 110.32 -179.988 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 94.0 m -150.31 158.02 43.7 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.447 1.092 . . . . 0.0 108.304 -179.974 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 21' ' ' TRP . . . . . 0.541 ' CZ3' ' HD2' ' A' ' 19' ' ' ARG . 1.6 m-90 . . . . . 0 C--N 1.324 -0.509 0 O-C-N 124.51 1.131 . . . . 0.0 108.002 179.997 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' B' B ' 31' ' ' ARG . . . . . 0.612 ' N ' ' CE3' ' A' ' 2' ' ' TRP . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 110.286 -0.264 . . . . 0.0 110.286 . . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 32' ' ' TRP . . . . . 0.573 ' CH2' ' HB2' ' A' ' 3' ' ' CYS . 29.5 m95 -135.4 102.91 5.3 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.52 1.137 . . . . 0.0 107.974 -179.975 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 33' ' ' CYS . . . . . 0.418 ' HA ' ' CB ' ' B' ' 50' ' ' CYS . 1.7 m -89.46 152.54 21.41 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.474 1.109 . . . . 0.0 108.337 179.962 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 34' ' ' VAL . . . . . 0.589 HG23 ' CE1' ' B' ' 47' ' ' TYR . 33.2 m -150.4 123.86 1.44 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.488 1.117 . . . . 0.0 109.264 -179.976 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 35' ' ' TYR . . . . . 0.452 ' O ' ' HA ' ' A' ' 6' ' ' ALA . 1.7 t80 -142.53 112.53 6.99 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.52 1.138 . . . . 0.0 111.008 179.96 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 36' ' ' ALA . . . . . 0.539 ' HB1' ' O ' ' A' ' 7' ' ' TYR . . . -134.98 151.83 51.19 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.459 1.1 . . . . 0.0 109.309 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 37' ' ' TYR . . . . . 0.496 ' HB3' HG13 ' A' ' 8' ' ' VAL . 13.8 t80 -143.66 78.4 1.59 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.426 1.079 . . . . 0.0 110.989 -179.986 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 38' ' ' VAL . . . . . 0.902 HG22 ' HB3' ' A' ' 9' ' ' ARG . 95.3 t -102.36 137.59 29.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.52 1.137 . . . . 0.0 109.301 -179.99 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 39' ' ' ARG . . . . . . . . . . . . . 12.8 ttp180 -126.31 133.33 51.42 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.497 1.123 . . . . 0.0 110.308 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' B' B ' 40' ' ' ILE . . . . . 0.547 ' O ' ' N ' ' B' ' 42' ' ' GLY . 2.6 mp -138.18 161.7 31.51 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.562 1.164 . . . . 0.0 109.308 179.954 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 41' ' ' ARG . . . . . 0.414 ' N ' HG22 ' B' ' 40' ' ' ILE . 0.5 OUTLIER 39.72 -91.25 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.478 1.111 . . . . 0.0 110.284 179.993 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' B' B ' 42' ' ' GLY . . . . . 0.547 ' N ' ' O ' ' B' ' 40' ' ' ILE . . . -151.49 36.64 0.86 Allowed Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.532 1.145 . . . . 0.0 111.043 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 43' ' ' VAL . . . . . . . . . . . . . 1.1 t -139.23 129.2 31.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.477 0.751 . . . . 0.0 109.293 -179.985 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' B' B ' 44' ' ' LEU . . . . . 0.574 HD11 ' HB2' ' B' ' 46' ' ' ARG . 2.3 tp -96.31 112.6 24.29 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.534 1.146 . . . . 0.0 109.305 179.955 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 45' ' ' VAL . . . . . . . . . . . . . 2.5 t -99.33 82.82 0.97 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.473 1.108 . . . . 0.0 109.295 179.983 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' B' B ' 46' ' ' ARG . . . . . 0.574 ' HB2' HD11 ' B' ' 44' ' ' LEU . 7.6 ttp180 -105.7 152.53 23.04 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.485 1.116 . . . . 0.0 110.288 -179.987 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 47' ' ' TYR . . . . . 0.589 ' CE1' HG23 ' B' ' 34' ' ' VAL . 6.6 t80 -139.65 141.55 37.04 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.512 1.132 . . . . 0.0 110.98 179.966 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 48' ' ' ARG . . . . . 0.54 HH21 ' NH2' ' B' ' 46' ' ' ARG . 0.0 OUTLIER -150.62 103.72 3.14 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.539 1.15 . . . . 0.0 110.297 -179.984 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' B' B ' 49' ' ' ARG . . . . . 0.413 ' HD2' ' N ' ' B' ' 50' ' ' CYS . 0.6 OUTLIER 179.77 167.26 1.2 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.492 1.12 . . . . 0.0 110.294 179.999 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' B' B ' 50' ' ' CYS . . . . . 0.424 ' HA ' ' O ' ' B' ' 32' ' ' TRP . 3.0 m -141.08 131.17 24.71 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.53 1.144 . . . . 0.0 108.31 -179.988 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' B' B ' 51' ' ' TRP . . . . . 0.488 ' C ' ' CE3' ' B' ' 51' ' ' TRP . 1.0 OUTLIER . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.545 1.153 . . . . 0.0 108.026 179.977 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 2' ' ' TRP . . . . . 0.598 ' CD2' ' N ' ' B' ' 31' ' ' ARG . 3.8 m95 . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 108.03 -1.1 . . . . 0.0 108.03 . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . 0.575 ' HB2' ' CZ2' ' B' ' 32' ' ' TRP . 1.8 m -129.55 171.65 12.37 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.501 1.126 . . . . 0.0 108.28 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 4' ' ' VAL . . . . . 0.584 HG22 ' HB3' ' A' ' 19' ' ' ARG . 1.7 m -150.05 121.83 1.25 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.476 1.11 . . . . 0.0 109.281 179.993 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 5' ' ' TYR . . . . . 0.403 ' O ' ' HA ' ' B' ' 34' ' ' VAL . 2.2 m-85 -115.49 130.53 56.91 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.483 1.115 . . . . 0.0 110.995 -179.99 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . 0.779 ' HB3' ' HB3' ' A' ' 17' ' ' TYR . . . -125.87 144.61 50.59 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.519 1.137 . . . . 0.0 109.331 -179.986 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 7' ' ' TYR . . . . . 0.572 ' O ' ' HB1' ' B' ' 36' ' ' ALA . 12.2 t80 -139.07 112.53 8.23 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.534 1.146 . . . . 0.0 111.013 -179.951 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 8' ' ' VAL . . . . . 0.473 HG13 ' HB3' ' B' ' 37' ' ' TYR . 91.6 t -109.01 140.28 28.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.467 1.105 . . . . 0.0 109.287 -179.944 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 9' ' ' ARG . . . . . 0.908 ' HB3' HG22 ' B' ' 38' ' ' VAL . 0.2 OUTLIER -151.31 110.54 3.93 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.499 1.125 . . . . 0.0 110.274 179.979 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 10' ' ' ILE . . . . . 0.456 ' O ' ' N ' ' A' ' 12' ' ' GLY . 1.2 mt -141.65 151.26 19.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.482 1.114 . . . . 0.0 109.307 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 3.7 mpt_? 57.55 -84.89 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.463 1.102 . . . . 0.0 110.261 179.94 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 12' ' ' GLY . . . . . 0.456 ' N ' ' O ' ' A' ' 10' ' ' ILE . . . -162.38 26.47 0.24 Allowed Glycine 0 CA--C 1.529 0.945 0 O-C-N 124.472 1.108 . . . . 0.0 111.055 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 40.3 t -123.7 126.33 72.66 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.466 0.745 . . . . 0.0 109.322 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . 0.563 HD12 ' N ' ' A' ' 15' ' ' VAL . 0.6 OUTLIER -101.1 112.59 25.1 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.504 1.128 . . . . 0.0 109.32 -179.988 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 15' ' ' VAL . . . . . 0.563 ' N ' HD12 ' A' ' 14' ' ' LEU . 1.9 t -113.17 92.96 2.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.507 1.129 . . . . 0.0 109.267 -179.944 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 16' ' ' ARG . . . . . 0.625 ' NH2' HH21 ' A' ' 18' ' ' ARG . 5.5 mtm105 -93.92 110.54 22.2 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.458 1.099 . . . . 0.0 110.249 -179.98 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 17' ' ' TYR . . . . . 0.779 ' HB3' ' HB3' ' A' ' 6' ' ' ALA . 3.8 t80 -96.1 159.15 15.11 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.534 1.146 . . . . 0.0 111.011 179.975 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 18' ' ' ARG . . . . . 0.625 HH21 ' NH2' ' A' ' 16' ' ' ARG . 0.1 OUTLIER -151.16 165.86 32.61 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.463 1.102 . . . . 0.0 110.293 179.99 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . 0.584 ' HB3' HG22 ' A' ' 4' ' ' VAL . 0.1 OUTLIER 179.7 155.77 0.57 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.479 1.112 . . . . 0.0 110.306 179.979 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 74.2 m -150.19 165.95 31.35 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.486 1.116 . . . . 0.0 108.318 179.975 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 21' ' ' TRP . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.494 1.122 . . . . 0.0 108.024 179.968 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' B' B ' 31' ' ' ARG . . . . . 0.598 ' N ' ' CD2' ' A' ' 2' ' ' TRP . 7.3 mmt180 . . . . . 0 N--CA 1.452 -0.342 0 N-CA-C 110.343 -0.243 . . . . 0.0 110.343 . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' B' B ' 32' ' ' TRP . . . . . 0.575 ' CZ2' ' HB2' ' A' ' 3' ' ' CYS . 27.0 m95 -140.75 102.15 4.23 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.54 1.15 . . . . 0.0 108.007 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 33' ' ' CYS . . . . . . . . . . . . . 1.7 m -89.03 155.7 19.31 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.498 1.124 . . . . 0.0 108.298 179.974 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' B' B ' 34' ' ' VAL . . . . . 0.682 HG21 ' CE2' ' B' ' 47' ' ' TYR . 13.3 m -150.54 121.33 1.08 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.44 1.087 . . . . 0.0 109.337 179.977 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 35' ' ' TYR . . . . . 0.48 ' O ' ' HB1' ' A' ' 6' ' ' ALA . 13.6 t80 -138.68 113.87 9.46 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.469 1.105 . . . . 0.0 111.048 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 36' ' ' ALA . . . . . 0.572 ' HB1' ' O ' ' A' ' 7' ' ' TYR . . . -130.12 150.75 51.24 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.469 1.105 . . . . 0.0 109.347 179.982 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 37' ' ' TYR . . . . . 0.579 ' OH ' HD22 ' B' ' 44' ' ' LEU . 25.4 t80 -135.91 82.8 1.97 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.475 1.11 . . . . 0.0 110.96 -179.993 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 38' ' ' VAL . . . . . 0.908 HG22 ' HB3' ' A' ' 9' ' ' ARG . 94.2 t -102.62 140.26 21.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.453 1.096 . . . . 0.0 109.324 179.954 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 39' ' ' ARG . . . . . . . . . . . . . 1.3 ttp180 -136.22 136.92 40.31 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.561 1.163 . . . . 0.0 110.268 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' B' B ' 40' ' ' ILE . . . . . 0.534 ' O ' ' N ' ' B' ' 42' ' ' GLY . 0.6 OUTLIER -146.43 155.59 12.02 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.469 1.106 . . . . 0.0 109.294 -179.992 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' B' B ' 41' ' ' ARG . . . . . . . . . . . . . 15.3 mmm-85 51.22 -85.98 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.496 1.123 . . . . 0.0 110.33 -179.969 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' B' B ' 42' ' ' GLY . . . . . 0.534 ' N ' ' O ' ' B' ' 40' ' ' ILE . . . -159.48 29.6 0.4 Allowed Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.441 1.088 . . . . 0.0 110.976 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 43' ' ' VAL . . . . . . . . . . . . . 1.0 OUTLIER -132.43 125.76 54.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.503 0.766 . . . . 0.0 109.284 179.993 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 44' ' ' LEU . . . . . 0.73 HD11 ' HG2' ' B' ' 46' ' ' ARG . 2.2 tp -100.27 117.7 35.02 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.534 1.146 . . . . 0.0 109.311 -179.986 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 45' ' ' VAL . . . . . . . . . . . . . 2.7 t -101.63 105.83 18.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.496 1.123 . . . . 0.0 109.298 -179.971 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' B' B ' 46' ' ' ARG . . . . . 0.73 ' HG2' HD11 ' B' ' 44' ' ' LEU . 1.7 mtm105 -108.16 115.49 30.21 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.532 1.145 . . . . 0.0 110.306 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 47' ' ' TYR . . . . . 0.682 ' CE2' HG21 ' B' ' 34' ' ' VAL . 6.7 t80 -100.12 136.19 40.4 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.492 1.12 . . . . 0.0 110.994 -179.994 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 48' ' ' ARG . . . . . 0.42 ' CD ' ' O ' ' B' ' 48' ' ' ARG . 0.0 OUTLIER -149.96 119.44 6.92 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.456 1.098 . . . . 0.0 110.285 -179.99 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' B' B ' 49' ' ' ARG . . . . . 0.563 ' CD ' ' N ' ' B' ' 50' ' ' CYS . 0.0 OUTLIER -164.68 150.56 10.3 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.461 1.101 . . . . 0.0 110.324 179.997 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' B' B ' 50' ' ' CYS . . . . . 0.563 ' N ' ' CD ' ' B' ' 49' ' ' ARG . 58.7 m -144.48 136.55 26.16 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.486 1.116 . . . . 0.0 108.292 -179.987 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' B' B ' 51' ' ' TRP . . . . . 0.436 ' O ' ' CE3' ' B' ' 51' ' ' TRP . 2.2 t90 . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.514 1.134 . . . . 0.0 108.003 179.965 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 2' ' ' TRP . . . . . 0.488 ' N ' ' CE3' ' A' ' 2' ' ' TRP . 0.8 OUTLIER . . . . . 0 N--CA 1.454 -0.262 0 N-CA-C 107.981 -1.118 . . . . 0.0 107.981 . . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . 0.57 ' HB2' ' CZ2' ' B' ' 32' ' ' TRP . 1.7 m -106.44 168.44 9.16 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.562 1.163 . . . . 0.0 108.27 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 4' ' ' VAL . . . . . 0.508 ' O ' ' CG2' ' A' ' 4' ' ' VAL . 0.9 OUTLIER -147.37 115.09 1.07 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.491 1.12 . . . . 0.0 109.327 179.956 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 5' ' ' TYR . . . . . 0.412 ' O ' ' HA ' ' B' ' 34' ' ' VAL . 3.1 m-30 -99.27 118.09 35.18 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.509 1.131 . . . . 0.0 111.0 -179.978 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . 0.682 ' HB3' ' HB3' ' A' ' 17' ' ' TYR . . . -116.46 146.79 42.29 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.497 1.123 . . . . 0.0 109.294 -179.999 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 7' ' ' TYR . . . . . 0.57 ' CD2' ' HG2' ' A' ' 16' ' ' ARG . 25.0 t80 -148.03 105.73 3.69 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.497 1.123 . . . . 0.0 111.008 179.975 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 8' ' ' VAL . . . . . 0.518 HG13 ' HB3' ' B' ' 37' ' ' TYR . 92.4 t -104.6 143.86 15.47 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.554 1.159 . . . . 0.0 109.29 179.995 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 9' ' ' ARG . . . . . 0.765 ' HB3' HG22 ' B' ' 38' ' ' VAL . 0.1 OUTLIER -155.74 107.69 2.6 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.524 1.14 . . . . 0.0 110.264 -179.947 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 10' ' ' ILE . . . . . 0.461 ' O ' ' N ' ' A' ' 12' ' ' GLY . 0.9 OUTLIER -137.08 149.36 26.15 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.514 1.134 . . . . 0.0 109.263 -179.998 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 2.8 mpt_? 58.65 -83.62 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.507 1.13 . . . . 0.0 110.294 179.951 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 12' ' ' GLY . . . . . 0.461 ' N ' ' O ' ' A' ' 10' ' ' ILE . . . -162.26 26.62 0.24 Allowed Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.527 1.142 . . . . 0.0 110.981 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 38.3 t -121.32 123.34 69.56 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.503 0.767 . . . . 0.0 109.309 179.955 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . 0.603 HD12 ' N ' ' A' ' 15' ' ' VAL . 0.4 OUTLIER -101.37 113.73 27.08 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.484 1.115 . . . . 0.0 109.322 -179.991 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 15' ' ' VAL . . . . . 0.603 ' N ' HD12 ' A' ' 14' ' ' LEU . 3.2 t -114.86 91.3 1.73 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.505 1.128 . . . . 0.0 109.346 179.959 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 16' ' ' ARG . . . . . 0.57 ' HG2' ' CD2' ' A' ' 7' ' ' TYR . 55.9 mtm-85 -94.53 117.3 29.91 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.509 1.131 . . . . 0.0 110.273 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 17' ' ' TYR . . . . . 0.682 ' HB3' ' HB3' ' A' ' 6' ' ' ALA . 4.4 t80 -111.04 157.51 19.88 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.464 1.103 . . . . 0.0 111.034 179.919 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -152.91 87.15 1.27 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.448 1.093 . . . . 0.0 110.292 179.974 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -93.54 152.25 19.16 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.479 1.112 . . . . 0.0 110.279 -179.997 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 74.2 m -151.08 140.5 21.46 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.478 1.111 . . . . 0.0 108.283 179.968 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 21' ' ' TRP . . . . . 0.408 ' CZ3' ' CD1' ' A' ' 2' ' ' TRP . 10.1 p-90 . . . . . 0 C--N 1.326 -0.448 0 O-C-N 124.479 1.112 . . . . 0.0 108.004 179.982 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' B' B ' 31' ' ' ARG . . . . . . . . . . . . . 1.7 tpp180 . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 110.26 -0.274 . . . . 0.0 110.26 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' B' B ' 32' ' ' TRP . . . . . 0.57 ' CZ2' ' HB2' ' A' ' 3' ' ' CYS . 19.8 m95 -146.62 99.96 3.28 Favored 'General case' 0 C--N 1.325 -0.464 0 N-CA-C 107.963 -1.125 . . . . 0.0 107.963 -179.972 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 33' ' ' CYS . . . . . 0.412 ' O ' ' HA ' ' A' ' 4' ' ' VAL . 1.7 m -89.42 161.82 16.09 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.488 1.118 . . . . 0.0 108.306 179.957 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 34' ' ' VAL . . . . . 0.842 HG21 ' CZ ' ' B' ' 47' ' ' TYR . 21.9 m -150.35 119.25 0.92 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.545 1.153 . . . . 0.0 109.282 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 35' ' ' TYR . . . . . 0.441 ' O ' ' HA ' ' A' ' 6' ' ' ALA . 2.4 t80 -132.03 109.29 9.92 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.493 1.121 . . . . 0.0 110.971 -179.975 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 36' ' ' ALA . . . . . 0.566 ' HB1' ' O ' ' A' ' 7' ' ' TYR . . . -126.42 145.73 50.35 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.546 1.153 . . . . 0.0 109.319 -179.978 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 37' ' ' TYR . . . . . 0.557 ' OH ' HD22 ' B' ' 44' ' ' LEU . 20.7 t80 -131.96 80.59 1.92 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.497 1.123 . . . . 0.0 110.985 -179.99 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 38' ' ' VAL . . . . . 0.765 HG22 ' HB3' ' A' ' 9' ' ' ARG . 94.5 t -98.18 140.89 17.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.514 1.134 . . . . 0.0 109.289 179.977 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 39' ' ' ARG . . . . . 0.435 ' HB3' HG23 ' A' ' 10' ' ' ILE . 1.1 ttp180 -141.12 136.01 31.48 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.522 1.139 . . . . 0.0 110.299 179.954 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 40' ' ' ILE . . . . . 0.525 ' O ' ' N ' ' B' ' 42' ' ' GLY . 0.5 OUTLIER -149.8 156.72 6.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.499 1.125 . . . . 0.0 109.301 179.956 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' B' B ' 41' ' ' ARG . . . . . . . . . . . . . 18.3 mmm180 54.72 -83.32 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.497 1.123 . . . . 0.0 110.294 179.995 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' B' B ' 42' ' ' GLY . . . . . 0.525 ' N ' ' O ' ' B' ' 40' ' ' ILE . . . -164.08 27.69 0.21 Allowed Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.502 1.126 . . . . 0.0 111.006 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 43' ' ' VAL . . . . . . . . . . . . . 1.0 OUTLIER -131.53 127.22 59.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.519 0.776 . . . . 0.0 109.331 179.956 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 44' ' ' LEU . . . . . 0.668 HD11 ' HG2' ' B' ' 46' ' ' ARG . 2.4 tp -100.22 116.85 33.17 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.518 1.136 . . . . 0.0 109.252 -179.915 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 45' ' ' VAL . . . . . . . . . . . . . 2.4 t -101.6 104.21 16.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.502 1.126 . . . . 0.0 109.308 179.973 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' B' B ' 46' ' ' ARG . . . . . 0.668 ' HG2' HD11 ' B' ' 44' ' ' LEU . 25.5 mtm180 -103.87 118.04 35.75 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.481 1.113 . . . . 0.0 110.294 -179.985 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 47' ' ' TYR . . . . . 0.842 ' CZ ' HG21 ' B' ' 34' ' ' VAL . 5.0 t80 -97.15 136.97 36.9 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.463 1.102 . . . . 0.0 111.059 179.996 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 48' ' ' ARG . . . . . 0.476 ' C ' ' CD ' ' B' ' 48' ' ' ARG . 1.0 OUTLIER -150.34 113.32 4.81 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.49 1.119 . . . . 0.0 110.287 -179.955 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' B' B ' 49' ' ' ARG . . . . . 0.573 ' CD ' ' N ' ' B' ' 50' ' ' CYS . 0.0 OUTLIER -154.56 150.43 27.74 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.487 1.117 . . . . 0.0 110.309 179.981 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' B' B ' 50' ' ' CYS . . . . . 0.573 ' N ' ' CD ' ' B' ' 49' ' ' ARG . 56.5 m -148.95 137.27 20.97 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.461 1.101 . . . . 0.0 108.295 -179.954 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' B' B ' 51' ' ' TRP . . . . . . . . . . . . . 4.6 t90 . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.473 1.108 . . . . 0.0 108.039 179.933 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 2' ' ' TRP . . . . . 0.657 ' CE3' ' N ' ' B' ' 31' ' ' ARG . 5.6 m95 . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 107.969 -1.123 . . . . 0.0 107.969 . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . 0.563 ' HB2' ' CH2' ' B' ' 32' ' ' TRP . 11.4 m -134.88 175.52 9.49 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.53 1.144 . . . . 0.0 108.315 179.973 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 4' ' ' VAL . . . . . 0.659 HG22 ' HB3' ' A' ' 19' ' ' ARG . 0.9 OUTLIER -149.18 129.4 4.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.481 1.113 . . . . 0.0 109.294 179.956 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 1.8 m-85 -123.48 130.61 52.95 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.452 1.095 . . . . 0.0 110.989 -179.978 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . 0.715 ' HB3' ' HB3' ' A' ' 17' ' ' TYR . . . -126.89 144.93 50.85 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.489 1.118 . . . . 0.0 109.311 180.0 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 7' ' ' TYR . . . . . 0.834 ' CE2' HG21 ' B' ' 38' ' ' VAL . 27.8 t80 -137.24 97.54 3.51 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.51 1.131 . . . . 0.0 110.968 -179.939 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 98.3 t -100.61 140.67 18.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.455 1.097 . . . . 0.0 109.32 179.96 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 9' ' ' ARG . . . . . 0.808 ' HB3' HG22 ' B' ' 38' ' ' VAL . 5.1 ttt-85 -153.97 114.15 3.91 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.489 1.118 . . . . 0.0 110.299 -179.994 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 10' ' ' ILE . . . . . 0.447 ' O ' ' N ' ' A' ' 12' ' ' GLY . 1.3 mt -144.05 152.73 15.73 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.464 1.103 . . . . 0.0 109.261 -179.957 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 1.9 mpt_? 58.2 -84.51 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.517 1.136 . . . . 0.0 110.3 179.977 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 12' ' ' GLY . . . . . 0.447 ' N ' ' O ' ' A' ' 10' ' ' ILE . . . -163.57 27.17 0.22 Allowed Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.493 1.121 . . . . 0.0 111.027 179.987 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 41.5 t -125.64 128.49 72.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.489 0.758 . . . . 0.0 109.301 179.979 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . 0.587 HD12 ' N ' ' A' ' 15' ' ' VAL . 0.7 OUTLIER -100.66 113.51 26.43 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.469 1.105 . . . . 0.0 109.292 -179.978 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 15' ' ' VAL . . . . . 0.587 ' N ' HD12 ' A' ' 14' ' ' LEU . 1.6 t -112.01 92.91 2.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.442 1.089 . . . . 0.0 109.336 179.98 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 16' ' ' ARG . . . . . 0.585 ' HG3' HD11 ' A' ' 14' ' ' LEU . 37.4 mtp85 -96.07 109.99 22.31 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.513 1.133 . . . . 0.0 110.358 179.988 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 17' ' ' TYR . . . . . 0.715 ' HB3' ' HB3' ' A' ' 6' ' ' ALA . 4.2 t80 -97.08 159.44 14.91 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.489 1.118 . . . . 0.0 110.957 -179.956 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 12.5 ptt180 -151.97 173.26 15.07 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.485 1.116 . . . . 0.0 110.251 -179.998 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . 0.659 ' HB3' HG22 ' A' ' 4' ' ' VAL . 0.0 OUTLIER 179.56 152.51 0.42 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.524 1.14 . . . . 0.0 110.302 179.954 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 69.7 m -150.61 159.97 44.14 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.517 1.136 . . . . 0.0 108.301 -179.967 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 21' ' ' TRP . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 C--N 1.326 -0.45 0 N-CA-C 108.01 -1.108 . . . . 0.0 108.01 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' B' B ' 31' ' ' ARG . . . . . 0.657 ' N ' ' CE3' ' A' ' 2' ' ' TRP . 1.0 OUTLIER . . . . . 0 N--CA 1.453 -0.28 0 N-CA-C 110.324 -0.25 . . . . 0.0 110.324 . . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 32' ' ' TRP . . . . . 0.563 ' CH2' ' HB2' ' A' ' 3' ' ' CYS . 27.7 m95 -131.06 105.28 7.61 Favored 'General case' 0 C--N 1.325 -0.485 0 N-CA-C 107.954 -1.128 . . . . 0.0 107.954 -179.931 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 33' ' ' CYS . . . . . 0.4 ' C ' HG13 ' B' ' 34' ' ' VAL . 1.7 m -89.93 153.83 20.32 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.51 1.131 . . . . 0.0 108.259 179.991 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 34' ' ' VAL . . . . . 0.479 HG21 ' CZ ' ' B' ' 47' ' ' TYR . 11.2 m -150.59 122.69 1.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.491 1.119 . . . . 0.0 109.325 179.979 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 35' ' ' TYR . . . . . 0.451 ' O ' ' HA ' ' A' ' 6' ' ' ALA . 4.7 t80 -144.25 116.19 8.32 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.485 1.116 . . . . 0.0 110.972 -179.977 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 36' ' ' ALA . . . . . 0.496 ' HB1' ' O ' ' A' ' 7' ' ' TYR . . . -132.42 144.17 50.32 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.552 1.157 . . . . 0.0 109.297 179.958 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 37' ' ' TYR . . . . . 0.546 ' OH ' HD22 ' B' ' 44' ' ' LEU . 23.5 t80 -133.7 82.0 1.96 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.438 1.086 . . . . 0.0 110.989 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 38' ' ' VAL . . . . . 0.834 HG21 ' CE2' ' A' ' 7' ' ' TYR . 93.8 t -101.43 142.2 16.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.52 1.137 . . . . 0.0 109.285 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 39' ' ' ARG . . . . . . . . . . . . . 1.5 ttp180 -137.55 137.71 38.87 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.464 1.102 . . . . 0.0 110.314 -179.998 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' B' B ' 40' ' ' ILE . . . . . 0.539 ' O ' ' N ' ' B' ' 42' ' ' GLY . 0.6 OUTLIER -150.28 155.12 7.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.538 1.149 . . . . 0.0 109.311 -179.99 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' B' B ' 41' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER 53.43 -83.78 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.503 1.127 . . . . 0.0 110.31 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 42' ' ' GLY . . . . . 0.539 ' N ' ' O ' ' B' ' 40' ' ' ILE . . . -162.19 27.41 0.26 Allowed Glycine 0 CA--C 1.529 0.952 0 O-C-N 124.498 1.123 . . . . 0.0 111.035 179.986 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 43' ' ' VAL . . . . . . . . . . . . . 1.0 OUTLIER -131.66 128.9 61.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.443 0.731 . . . . 0.0 109.302 -179.97 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 44' ' ' LEU . . . . . 0.546 HD22 ' OH ' ' B' ' 37' ' ' TYR . 2.6 tp -100.03 113.19 25.61 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.472 1.107 . . . . 0.0 109.306 179.992 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 45' ' ' VAL . . . . . . . . . . . . . 2.2 t -89.91 96.94 6.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.527 1.142 . . . . 0.0 109.299 -179.98 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' B' B ' 46' ' ' ARG . . . . . 0.479 ' HG3' HD11 ' B' ' 44' ' ' LEU . 30.3 mtm180 -98.11 141.79 30.61 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.542 1.151 . . . . 0.0 110.277 -179.972 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 47' ' ' TYR . . . . . 0.479 ' CZ ' HG21 ' B' ' 34' ' ' VAL . 4.6 t80 -139.78 135.84 33.47 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.536 1.147 . . . . 0.0 110.989 -179.995 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 48' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -150.3 134.81 17.33 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.476 1.11 . . . . 0.0 110.261 -180.0 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 49' ' ' ARG . . . . . 0.563 ' CD ' ' N ' ' B' ' 50' ' ' CYS . 0.0 OUTLIER -175.35 149.53 1.04 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.476 1.11 . . . . 0.0 110.296 -179.997 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' B' B ' 50' ' ' CYS . . . . . 0.563 ' N ' ' CD ' ' B' ' 49' ' ' ARG . 64.1 m -150.36 138.55 20.3 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.485 1.115 . . . . 0.0 108.282 -179.966 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' B' B ' 51' ' ' TRP . . . . . 0.596 ' O ' ' CE3' ' B' ' 51' ' ' TRP . 5.6 t90 . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.554 1.159 . . . . 0.0 108.022 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 2' ' ' TRP . . . . . 0.763 ' CD1' ' CZ3' ' A' ' 21' ' ' TRP . 5.8 m95 . . . . . 0 N--CA 1.454 -0.27 0 N-CA-C 107.948 -1.13 . . . . 0.0 107.948 . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . 0.573 ' HB2' ' CH2' ' B' ' 32' ' ' TRP . 1.7 m -148.78 158.36 44.1 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.489 1.118 . . . . 0.0 108.28 179.96 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 4' ' ' VAL . . . . . 0.567 HG22 ' HB3' ' A' ' 19' ' ' ARG . 2.2 m -145.1 122.79 4.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.529 1.143 . . . . 0.0 109.291 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 8.8 m-85 -113.88 142.18 46.42 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.513 1.133 . . . . 0.0 111.027 179.931 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . 0.951 ' HB3' ' HB3' ' A' ' 17' ' ' TYR . . . -136.94 141.05 42.64 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.456 1.098 . . . . 0.0 109.331 -179.966 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 7' ' ' TYR . . . . . 0.608 ' HE1' HD13 ' A' ' 14' ' ' LEU . 1.2 t80 -140.79 93.77 2.64 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.493 1.121 . . . . 0.0 110.974 -179.966 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 8' ' ' VAL . . . . . 0.885 HG13 ' HB3' ' B' ' 37' ' ' TYR . 2.4 t -99.7 125.2 53.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.475 1.109 . . . . 0.0 109.289 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 9' ' ' ARG . . . . . 0.438 ' C ' ' CG1' ' A' ' 10' ' ' ILE . 40.3 ttt-85 -141.28 128.27 20.68 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.481 1.113 . . . . 0.0 110.313 -179.977 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 10' ' ' ILE . . . . . 0.462 ' O ' ' N ' ' A' ' 12' ' ' GLY . 1.4 mt -150.53 153.04 10.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.488 1.118 . . . . 0.0 109.338 -179.991 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 9.1 mmt180 53.55 -88.63 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.463 1.102 . . . . 0.0 110.312 -179.946 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 12' ' ' GLY . . . . . 0.462 ' N ' ' O ' ' A' ' 10' ' ' ILE . . . -154.89 21.82 0.6 Allowed Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.445 1.091 . . . . 0.0 111.026 -179.975 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 38.8 t -112.13 123.89 68.32 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.498 0.763 . . . . 0.0 109.267 -179.972 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . 0.86 HD11 ' CG ' ' A' ' 16' ' ' ARG . 0.3 OUTLIER -101.11 117.86 35.84 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.507 1.129 . . . . 0.0 109.314 179.979 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 15' ' ' VAL . . . . . 0.824 ' N ' HD12 ' A' ' 14' ' ' LEU . 2.8 t -129.37 98.94 4.31 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.457 1.098 . . . . 0.0 109.318 179.978 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 16' ' ' ARG . . . . . 0.86 ' CG ' HD11 ' A' ' 14' ' ' LEU . 26.7 mtp180 -104.94 121.61 44.08 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.54 1.15 . . . . 0.0 110.353 179.985 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 17' ' ' TYR . . . . . 0.951 ' HB3' ' HB3' ' A' ' 6' ' ' ALA . 4.2 t80 -102.62 156.4 17.65 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.486 1.116 . . . . 0.0 111.007 -179.948 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -151.46 162.0 41.71 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.503 1.127 . . . . 0.0 110.306 179.981 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . 0.567 ' HB3' HG22 ' A' ' 4' ' ' VAL . 0.0 OUTLIER 179.88 152.92 0.47 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.503 1.127 . . . . 0.0 110.326 -179.995 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 99.1 m -150.29 157.61 43.26 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.527 1.142 . . . . 0.0 108.301 -179.953 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 21' ' ' TRP . . . . . 0.763 ' CZ3' ' CD1' ' A' ' 2' ' ' TRP . 2.6 t90 . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.512 1.133 . . . . 0.0 108.004 -179.951 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' B' B ' 31' ' ' ARG . . . . . 0.6 ' N ' ' CD2' ' A' ' 2' ' ' TRP . 0.7 OUTLIER . . . . . 0 N--CA 1.453 -0.308 0 N-CA-C 110.268 -0.271 . . . . 0.0 110.268 . . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 32' ' ' TRP . . . . . 0.573 ' CH2' ' HB2' ' A' ' 3' ' ' CYS . 31.9 m95 -130.26 152.97 49.1 Favored 'General case' 0 C--N 1.325 -0.478 0 N-CA-C 107.962 -1.125 . . . . 0.0 107.962 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 33' ' ' CYS . . . . . 0.465 ' HB2' ' CG1' ' A' ' 4' ' ' VAL . 1.6 m -148.84 152.68 36.9 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.525 1.14 . . . . 0.0 108.341 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 34' ' ' VAL . . . . . 0.907 HG21 ' CE2' ' B' ' 47' ' ' TYR . 3.2 m -150.67 120.6 0.97 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.507 1.129 . . . . 0.0 109.289 -179.966 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 35' ' ' TYR . . . . . 0.453 ' O ' ' HA ' ' A' ' 6' ' ' ALA . 3.8 t80 -141.1 106.25 4.99 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.53 1.144 . . . . 0.0 111.036 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 36' ' ' ALA . . . . . . . . . . . . . . . -127.61 156.11 42.81 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.533 1.146 . . . . 0.0 109.319 -179.971 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' B' B ' 37' ' ' TYR . . . . . 0.885 ' HB3' HG13 ' A' ' 8' ' ' VAL . 7.1 t80 -150.03 72.31 1.11 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.47 1.106 . . . . 0.0 110.973 -179.97 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 38' ' ' VAL . . . . . 0.502 HG21 ' CE2' ' A' ' 7' ' ' TYR . 61.6 t -91.89 147.1 5.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.491 1.119 . . . . 0.0 109.285 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 39' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -141.14 136.79 32.22 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.503 1.127 . . . . 0.0 110.291 -179.966 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 40' ' ' ILE . . . . . 0.538 ' O ' ' N ' ' B' ' 42' ' ' GLY . 0.7 OUTLIER -150.56 154.45 8.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.503 1.127 . . . . 0.0 109.335 179.953 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' B' B ' 41' ' ' ARG . . . . . . . . . . . . . 13.0 mmm180 53.82 -83.32 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.494 1.121 . . . . 0.0 110.303 -179.984 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' B' B ' 42' ' ' GLY . . . . . 0.538 ' N ' ' O ' ' B' ' 40' ' ' ILE . . . -163.06 27.52 0.23 Allowed Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.525 1.141 . . . . 0.0 111.008 -179.985 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 43' ' ' VAL . . . . . . . . . . . . . 1.0 OUTLIER -131.81 128.58 60.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.49 0.759 . . . . 0.0 109.314 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 44' ' ' LEU . . . . . 0.664 HD21 ' CZ ' ' B' ' 37' ' ' TYR . 1.7 tp -100.18 117.3 34.13 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.121 . . . . 0.0 109.315 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 45' ' ' VAL . . . . . 0.453 ' N ' HD12 ' B' ' 44' ' ' LEU . 2.3 t -102.36 95.83 4.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.449 1.093 . . . . 0.0 109.337 179.99 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 46' ' ' ARG . . . . . . . . . . . . . 1.1 ptm180 -109.87 150.95 27.68 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.507 1.129 . . . . 0.0 110.296 -179.998 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' B' B ' 47' ' ' TYR . . . . . 0.907 ' CE2' HG21 ' B' ' 34' ' ' VAL . 4.4 t80 -139.73 142.86 36.81 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.523 1.139 . . . . 0.0 111.027 179.978 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 48' ' ' ARG . . . . . 0.476 ' CD ' ' C ' ' B' ' 47' ' ' TYR . 0.0 OUTLIER -150.09 112.19 4.62 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.512 1.132 . . . . 0.0 110.323 -179.978 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' B' B ' 49' ' ' ARG . . . . . 0.572 ' CD ' ' N ' ' B' ' 50' ' ' CYS . 0.0 OUTLIER -161.28 150.15 16.19 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.483 1.114 . . . . 0.0 110.296 -179.961 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' B' B ' 50' ' ' CYS . . . . . 0.572 ' N ' ' CD ' ' B' ' 49' ' ' ARG . 73.3 m -147.1 141.89 26.81 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.457 1.098 . . . . 0.0 108.33 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' B' B ' 51' ' ' TRP . . . . . 0.487 ' O ' ' CG ' ' B' ' 31' ' ' ARG . 4.7 t90 . . . . . 0 C--N 1.325 -0.457 0 O-C-N 124.515 1.134 . . . . 0.0 107.972 -179.967 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 2' ' ' TRP . . . . . 0.604 ' CD2' ' N ' ' B' ' 31' ' ' ARG . 15.2 m95 . . . . . 0 N--CA 1.452 -0.327 0 N-CA-C 107.969 -1.122 . . . . 0.0 107.969 . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . 0.567 ' HB2' ' CH2' ' B' ' 32' ' ' TRP . 1.8 m -131.64 171.88 12.93 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.465 1.103 . . . . 0.0 108.349 179.977 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 4' ' ' VAL . . . . . 0.548 HG22 ' HB3' ' A' ' 19' ' ' ARG . 2.0 m -150.33 119.53 0.95 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.479 1.112 . . . . 0.0 109.309 -179.974 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 2.6 m-85 -113.59 134.73 54.54 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.552 1.157 . . . . 0.0 110.991 179.981 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . 0.924 ' HB3' ' HB3' ' A' ' 17' ' ' TYR . . . -128.69 146.95 50.74 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.505 1.128 . . . . 0.0 109.292 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 7' ' ' TYR . . . . . 0.561 ' CD2' ' HG2' ' A' ' 16' ' ' ARG . 12.5 t80 -147.58 114.45 6.11 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.528 1.143 . . . . 0.0 111.045 179.97 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 8' ' ' VAL . . . . . 0.945 HG13 ' HB3' ' B' ' 37' ' ' TYR . 21.4 t -113.85 134.74 55.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.466 1.104 . . . . 0.0 109.303 -179.988 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 9' ' ' ARG . . . . . 0.581 ' HB3' HG22 ' B' ' 38' ' ' VAL . 0.2 OUTLIER -148.54 112.32 5.1 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.527 1.142 . . . . 0.0 110.266 -179.965 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 10' ' ' ILE . . . . . 0.991 HG23 ' HB3' ' B' ' 39' ' ' ARG . 1.4 mt -145.14 154.23 14.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.562 1.164 . . . . 0.0 109.287 179.984 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 4.2 mpt_? 57.43 -84.97 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.533 1.145 . . . . 0.0 110.287 179.979 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 12' ' ' GLY . . . . . 0.458 ' N ' ' O ' ' A' ' 10' ' ' ILE . . . -158.59 24.59 0.36 Allowed Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.489 1.118 . . . . 0.0 111.015 179.969 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 25.2 t -119.82 154.86 22.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.493 0.761 . . . . 0.0 109.279 179.995 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . 0.513 HD21 ' CE2' ' A' ' 7' ' ' TYR . 1.3 tp -139.15 111.31 7.41 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.543 1.152 . . . . 0.0 109.287 179.998 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 15' ' ' VAL . . . . . 0.484 ' N ' HD12 ' A' ' 14' ' ' LEU . 1.7 t -112.13 93.88 2.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.49 1.119 . . . . 0.0 109.319 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 16' ' ' ARG . . . . . 0.561 ' HG2' ' CD2' ' A' ' 7' ' ' TYR . 10.0 mtm180 -89.74 101.89 14.58 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.481 1.113 . . . . 0.0 110.317 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 17' ' ' TYR . . . . . 0.924 ' HB3' ' HB3' ' A' ' 6' ' ' ALA . 4.0 t80 -90.19 156.98 17.95 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.496 1.122 . . . . 0.0 111.006 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 24.6 mtt180 -150.79 162.92 39.82 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.537 1.148 . . . . 0.0 110.304 179.996 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . 0.548 ' HB3' HG22 ' A' ' 4' ' ' VAL . 0.0 OUTLIER 179.56 156.03 0.56 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.549 1.156 . . . . 0.0 110.276 179.995 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 73.4 m -150.12 161.22 42.81 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.523 1.139 . . . . 0.0 108.282 -179.968 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 21' ' ' TRP . . . . . 0.452 ' C ' ' CE3' ' A' ' 21' ' ' TRP . 1.3 t90 . . . . . 0 C--N 1.324 -0.514 0 O-C-N 124.514 1.134 . . . . 0.0 108.008 -180.0 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' B' B ' 31' ' ' ARG . . . . . 0.604 ' N ' ' CD2' ' A' ' 2' ' ' TRP . 1.5 mtm180 . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 110.301 -0.259 . . . . 0.0 110.301 . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' B' B ' 32' ' ' TRP . . . . . 0.567 ' CH2' ' HB2' ' A' ' 3' ' ' CYS . 26.5 m95 -132.72 101.34 5.24 Favored 'General case' 0 C--N 1.325 -0.467 0 N-CA-C 107.957 -1.127 . . . . 0.0 107.957 -179.97 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 33' ' ' CYS . . . . . . . . . . . . . 1.7 m -89.46 154.09 20.31 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.455 1.097 . . . . 0.0 108.276 -179.966 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' B' B ' 34' ' ' VAL . . . . . 0.653 ' CG2' ' CE2' ' B' ' 47' ' ' TYR . 24.0 m -150.26 121.74 1.19 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.497 1.123 . . . . 0.0 109.264 179.981 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 35' ' ' TYR . . . . . 0.442 ' O ' ' HA ' ' A' ' 6' ' ' ALA . 2.8 t80 -139.0 109.18 6.41 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.469 1.105 . . . . 0.0 110.996 179.974 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 36' ' ' ALA . . . . . 0.54 ' HB1' ' O ' ' A' ' 7' ' ' TYR . . . -129.32 144.99 51.45 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.528 1.142 . . . . 0.0 109.237 -179.971 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 37' ' ' TYR . . . . . 0.945 ' HB3' HG13 ' A' ' 8' ' ' VAL . 13.6 t80 -129.74 82.38 2.07 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.491 1.12 . . . . 0.0 111.002 179.968 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 38' ' ' VAL . . . . . 0.581 HG22 ' HB3' ' A' ' 9' ' ' ARG . 75.3 t -96.78 141.02 16.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.463 1.102 . . . . 0.0 109.312 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 39' ' ' ARG . . . . . 0.991 ' HB3' HG23 ' A' ' 10' ' ' ILE . 1.6 ttm-85 -150.42 125.39 9.88 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.474 1.109 . . . . 0.0 110.338 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 40' ' ' ILE . . . . . 0.501 ' O ' ' N ' ' B' ' 42' ' ' GLY . 0.3 OUTLIER -147.91 161.57 7.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.529 1.143 . . . . 0.0 109.315 -179.977 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' B' B ' 41' ' ' ARG . . . . . 0.455 ' N ' ' CG2' ' B' ' 40' ' ' ILE . 17.8 mmm180 52.45 -87.06 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.517 1.135 . . . . 0.0 110.289 -180.0 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 42' ' ' GLY . . . . . 0.501 ' N ' ' O ' ' B' ' 40' ' ' ILE . . . -158.95 24.6 0.34 Allowed Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.529 1.143 . . . . 0.0 111.022 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 43' ' ' VAL . . . . . . . . . . . . . 0.8 OUTLIER -126.13 118.34 51.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.516 0.774 . . . . 0.0 109.281 -179.965 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 44' ' ' LEU . . . . . 0.839 HD11 ' CG ' ' B' ' 46' ' ' ARG . 3.2 tp -100.91 111.61 23.86 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.46 1.1 . . . . 0.0 109.326 179.97 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 45' ' ' VAL . . . . . . . . . . . . . 1.4 t -101.33 103.52 15.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.532 1.145 . . . . 0.0 109.275 179.997 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' B' B ' 46' ' ' ARG . . . . . 0.839 ' CG ' HD11 ' B' ' 44' ' ' LEU . 63.4 mtm180 -110.38 113.07 25.44 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.444 1.09 . . . . 0.0 110.316 179.979 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 47' ' ' TYR . . . . . 0.653 ' CE2' ' CG2' ' B' ' 34' ' ' VAL . 2.9 t80 -100.37 133.59 44.57 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.527 1.142 . . . . 0.0 110.972 -179.959 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 48' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -150.76 109.37 3.82 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.458 1.099 . . . . 0.0 110.305 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 49' ' ' ARG . . . . . 0.436 ' NE ' ' HA ' ' B' ' 49' ' ' ARG . 3.4 tpp180 179.87 169.29 1.2 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 0.0 110.262 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 50' ' ' CYS . . . . . 0.435 ' HA ' ' O ' ' B' ' 32' ' ' TRP . 3.3 m -145.01 133.78 22.28 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.487 1.117 . . . . 0.0 108.298 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' B' B ' 51' ' ' TRP . . . . . . . . . . . . . 6.4 t90 . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.543 1.152 . . . . 0.0 107.979 -179.985 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 2' ' ' TRP . . . . . 0.483 ' N ' ' CE3' ' A' ' 2' ' ' TRP . 0.8 OUTLIER . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 107.964 -1.124 . . . . 0.0 107.964 . . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . 0.572 ' HB2' ' CH2' ' B' ' 32' ' ' TRP . 1.8 m -118.93 169.26 10.04 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.519 1.137 . . . . 0.0 108.34 179.969 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 4' ' ' VAL . . . . . 0.569 HG22 ' HB3' ' A' ' 19' ' ' ARG . 1.7 m -150.1 123.35 1.45 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.465 1.103 . . . . 0.0 109.334 179.962 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 3.1 m-85 -117.01 131.31 56.98 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.491 1.12 . . . . 0.0 111.016 179.997 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . 0.849 ' HB3' ' HB3' ' A' ' 17' ' ' TYR . . . -126.25 146.82 49.84 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.501 1.126 . . . . 0.0 109.332 179.995 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 7' ' ' TYR . . . . . 0.684 ' O ' ' HB1' ' B' ' 36' ' ' ALA . 19.2 t80 -145.19 110.71 5.33 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.568 1.168 . . . . 0.0 111.029 179.985 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 54.0 t -108.72 145.02 16.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.474 1.108 . . . . 0.0 109.333 179.992 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 9' ' ' ARG . . . . . 0.467 ' HE ' HG13 ' B' ' 38' ' ' VAL . 0.2 OUTLIER -157.46 111.14 2.57 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.508 1.13 . . . . 0.0 110.347 179.986 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 10' ' ' ILE . . . . . 1.008 HG23 ' HB3' ' B' ' 39' ' ' ARG . 1.0 OUTLIER -141.63 148.86 20.5 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.52 1.138 . . . . 0.0 109.311 -179.978 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 11' ' ' ARG . . . . . 0.401 ' N ' ' HD3' ' A' ' 11' ' ' ARG . 7.1 mmt180 60.67 -80.38 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.505 1.128 . . . . 0.0 110.304 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 12' ' ' GLY . . . . . 0.468 ' N ' ' O ' ' A' ' 10' ' ' ILE . . . -166.77 28.4 0.18 Allowed Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.494 1.121 . . . . 0.0 111.05 179.996 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 39.1 t -124.71 124.77 68.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.507 0.769 . . . . 0.0 109.267 -179.975 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . 0.54 HD12 ' N ' ' A' ' 15' ' ' VAL . 0.6 OUTLIER -101.15 112.59 25.1 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.507 1.129 . . . . 0.0 109.305 179.986 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 15' ' ' VAL . . . . . 0.54 ' N ' HD12 ' A' ' 14' ' ' LEU . 2.4 t -112.86 91.43 1.75 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.449 1.093 . . . . 0.0 109.295 -179.991 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 16' ' ' ARG . . . . . 0.562 ' HG2' ' CD2' ' A' ' 7' ' ' TYR . 30.1 mtm-85 -92.56 113.14 25.34 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.538 1.149 . . . . 0.0 110.294 -179.973 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 17' ' ' TYR . . . . . 0.849 ' HB3' ' HB3' ' A' ' 6' ' ' ALA . 4.1 t80 -101.63 157.9 16.49 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.469 1.105 . . . . 0.0 110.99 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -150.83 164.42 36.29 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.51 1.131 . . . . 0.0 110.311 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . 0.569 ' HB3' HG22 ' A' ' 4' ' ' VAL . 0.0 OUTLIER 179.66 154.76 0.52 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 0.0 110.327 179.995 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 79.4 m -150.23 154.65 38.31 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.512 1.133 . . . . 0.0 108.29 -179.993 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 21' ' ' TRP . . . . . . . . . . . . . 2.1 t90 . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.505 1.128 . . . . 0.0 108.039 179.989 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' B' B ' 31' ' ' ARG . . . . . 0.42 ' O ' ' HA ' ' A' ' 2' ' ' TRP . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 110.321 -0.251 . . . . 0.0 110.321 . . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' B' B ' 32' ' ' TRP . . . . . 0.572 ' CH2' ' HB2' ' A' ' 3' ' ' CYS . 32.3 m95 -137.29 100.83 4.36 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.51 1.132 . . . . 0.0 107.982 -179.975 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' B' B ' 33' ' ' CYS . . . . . . . . . . . . . 1.7 m -89.4 153.78 20.57 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.489 1.118 . . . . 0.0 108.295 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 34' ' ' VAL . . . . . 0.681 ' CG2' ' CE2' ' B' ' 47' ' ' TYR . 28.0 m -150.46 122.06 1.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.562 1.163 . . . . 0.0 109.293 179.958 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' B' B ' 35' ' ' TYR . . . . . 0.452 ' O ' ' HA ' ' A' ' 6' ' ' ALA . 4.1 t80 -140.37 115.97 10.14 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.487 1.117 . . . . 0.0 110.983 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' B' B ' 36' ' ' ALA . . . . . 0.684 ' HB1' ' O ' ' A' ' 7' ' ' TYR . . . -133.57 144.97 49.66 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.505 1.128 . . . . 0.0 109.285 179.984 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' B' B ' 37' ' ' TYR . . . . . 0.607 ' CD1' HD11 ' A' ' 10' ' ' ILE . 15.1 t80 -128.99 80.98 2.0 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.5 1.125 . . . . 0.0 110.962 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' B' B ' 38' ' ' VAL . . . . . 0.467 HG13 ' HE ' ' A' ' 9' ' ' ARG . 85.1 t -93.49 141.36 14.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.468 1.105 . . . . 0.0 109.304 179.99 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' B' B ' 39' ' ' ARG . . . . . 1.008 ' HB3' HG23 ' A' ' 10' ' ' ILE . 1.6 ttm-85 -150.86 124.43 9.03 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.466 1.104 . . . . 0.0 110.311 179.969 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' B' B ' 40' ' ' ILE . . . . . 0.508 ' O ' ' N ' ' B' ' 42' ' ' GLY . 0.3 OUTLIER -148.23 161.12 6.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.51 1.131 . . . . 0.0 109.32 179.982 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' B' B ' 41' ' ' ARG . . . . . 0.455 ' N ' ' CG2' ' B' ' 40' ' ' ILE . 9.5 mmm180 52.29 -86.61 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.509 1.131 . . . . 0.0 110.26 179.997 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' B' B ' 42' ' ' GLY . . . . . 0.508 ' N ' ' O ' ' B' ' 40' ' ' ILE . . . -159.51 24.54 0.31 Allowed Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.522 1.139 . . . . 0.0 110.981 -179.947 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' B' B ' 43' ' ' VAL . . . . . . . . . . . . . 0.8 OUTLIER -125.84 118.92 53.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.511 0.771 . . . . 0.0 109.332 179.975 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' B' B ' 44' ' ' LEU . . . . . 0.821 HD11 ' HG2' ' B' ' 46' ' ' ARG . 3.1 tp -101.08 111.73 24.02 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.513 1.133 . . . . 0.0 109.303 -179.977 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' B' B ' 45' ' ' VAL . . . . . . . . . . . . . 1.9 t -101.28 103.0 14.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.529 1.143 . . . . 0.0 109.303 -179.98 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 46' ' ' ARG . . . . . 0.821 ' HG2' HD11 ' B' ' 44' ' ' LEU . 63.4 mtm180 -108.92 114.57 28.44 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.479 1.112 . . . . 0.0 110.354 179.968 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' B' B ' 47' ' ' TYR . . . . . 0.681 ' CE2' ' CG2' ' B' ' 34' ' ' VAL . 3.0 t80 -100.34 134.32 43.45 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.459 1.099 . . . . 0.0 111.03 -179.991 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' B' B ' 48' ' ' ARG . . . . . . . . . . . . . 1.1 ptt-85 -150.39 111.27 4.31 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.537 1.148 . . . . 0.0 110.278 -179.994 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' B' B ' 49' ' ' ARG . . . . . 0.426 ' NE ' ' HA ' ' B' ' 49' ' ' ARG . 3.5 tpp180 179.95 168.7 1.25 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.47 1.106 . . . . 0.0 110.308 179.99 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' B' B ' 50' ' ' CYS . . . . . 0.425 ' HA ' ' O ' ' B' ' 32' ' ' TRP . 5.1 m -145.74 175.44 10.39 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.537 1.148 . . . . 0.0 108.267 -179.975 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' B' B ' 51' ' ' TRP . . . . . . . . . . . . . 5.3 m-90 . . . . . 0 C--N 1.325 -0.475 0 N-CA-C 107.989 -1.115 . . . . 0.0 107.989 179.973 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 2' ' ' TRP . . . . . 0.469 ' N ' ' CE3' ' A' ' 2' ' ' TRP . 0.8 OUTLIER . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 108.007 -1.109 . . . . 0.0 108.007 . . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . 0.559 ' HB2' ' CH2' ' B' ' 32' ' ' TRP . 1.7 m -120.42 168.75 10.99 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.473 1.108 . . . . 0.0 108.304 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 4' ' ' VAL . . . . . 0.52 HG22 ' HB3' ' A' ' 19' ' ' ARG . 2.1 m -150.02 120.85 1.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.482 1.113 . . . . 0.0 109.265 -179.978 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 8.5 m-85 -115.47 132.19 56.7 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.52 1.137 . . . . 0.0 110.953 -179.986 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . 0.817 ' HB3' ' HB3' ' A' ' 17' ' ' TYR . . . -126.58 142.9 51.39 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.543 1.152 . . . . 0.0 109.32 179.951 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 7' ' ' TYR . . . . . 0.543 ' O ' ' HB1' ' B' ' 36' ' ' ALA . 9.1 t80 -136.1 108.49 7.35 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.501 1.126 . . . . 0.0 111.01 -179.97 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 8' ' ' VAL . . . . . 0.578 HG13 ' HB3' ' B' ' 37' ' ' TYR . 57.7 t -109.65 145.38 16.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.492 1.12 . . . . 0.0 109.299 -179.993 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 9' ' ' ARG . . . . . 0.758 ' HB3' HG22 ' B' ' 38' ' ' VAL . 0.1 OUTLIER -160.02 111.1 1.93 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.46 1.1 . . . . 0.0 110.288 179.988 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 10' ' ' ILE . . . . . 0.702 HD11 ' CD1' ' B' ' 37' ' ' TYR . 1.3 mt -150.68 153.76 9.72 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.509 1.131 . . . . 0.0 109.29 179.95 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 11' ' ' ARG . . . . . 0.575 ' HB2' ' O ' ' A' ' 10' ' ' ILE . 2.1 mpt_? 72.79 -42.9 0.55 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.486 1.116 . . . . 0.0 110.276 179.971 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 12' ' ' GLY . . . . . 0.478 ' H ' ' C ' ' A' ' 10' ' ' ILE . . . 150.81 -15.51 0.92 Allowed Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.514 1.134 . . . . 0.0 111.034 -179.973 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 44.9 t -88.85 137.09 21.89 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.521 0.777 . . . . 0.0 109.311 -179.979 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . 0.648 HD12 ' N ' ' A' ' 15' ' ' VAL . 0.4 OUTLIER -100.49 114.37 27.92 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.429 1.081 . . . . 0.0 109.323 -179.998 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 15' ' ' VAL . . . . . 0.648 ' N ' HD12 ' A' ' 14' ' ' LEU . 2.5 t -115.75 93.68 2.68 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.483 1.115 . . . . 0.0 109.325 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 16' ' ' ARG . . . . . 0.513 ' HD2' ' CE2' ' A' ' 7' ' ' TYR . 76.9 mtp180 -97.26 115.67 28.05 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.508 1.13 . . . . 0.0 110.295 -179.957 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 17' ' ' TYR . . . . . 0.817 ' HB3' ' HB3' ' A' ' 6' ' ' ALA . 4.1 t80 -96.55 157.79 15.73 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.458 1.099 . . . . 0.0 111.01 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 73.4 mtt180 -149.45 162.65 39.7 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.511 1.132 . . . . 0.0 110.307 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . 0.52 ' HB3' HG22 ' A' ' 4' ' ' VAL . 0.0 OUTLIER 179.55 155.48 0.54 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.514 1.134 . . . . 0.0 110.295 -179.956 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 94.1 m -150.23 161.68 41.94 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.558 1.161 . . . . 0.0 108.307 179.958 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 21' ' ' TRP . . . . . . . . . . . . . 1.5 t90 . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.51 1.131 . . . . 0.0 108.011 179.987 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' B' B ' 31' ' ' ARG . . . . . 0.495 ' CD ' ' O ' ' B' ' 51' ' ' TRP . 10.1 tpp180 . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 110.32 -0.252 . . . . 0.0 110.32 . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' B' B ' 32' ' ' TRP . . . . . 0.559 ' CH2' ' HB2' ' A' ' 3' ' ' CYS . 36.1 m95 -133.04 95.84 3.64 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.509 1.131 . . . . 0.0 108.018 179.996 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 33' ' ' CYS . . . . . . . . . . . . . 1.6 m -88.8 153.65 20.9 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.495 1.122 . . . . 0.0 108.273 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' B' B ' 34' ' ' VAL . . . . . 0.741 HG21 ' CE2' ' B' ' 47' ' ' TYR . 3.7 m -150.52 120.76 1.02 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.52 1.137 . . . . 0.0 109.292 179.963 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 35' ' ' TYR . . . . . 0.466 ' O ' ' HA ' ' A' ' 6' ' ' ALA . 6.5 t80 -138.79 114.41 9.82 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.465 1.103 . . . . 0.0 111.027 179.993 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 36' ' ' ALA . . . . . 0.543 ' HB1' ' O ' ' A' ' 7' ' ' TYR . . . -130.0 150.03 51.46 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.471 1.107 . . . . 0.0 109.343 179.961 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 37' ' ' TYR . . . . . 0.702 ' CD1' HD11 ' A' ' 10' ' ' ILE . 10.3 t80 -138.89 79.98 1.76 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.491 1.12 . . . . 0.0 111.023 -179.962 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 38' ' ' VAL . . . . . 0.758 HG22 ' HB3' ' A' ' 9' ' ' ARG . 84.8 t -101.62 140.71 19.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.136 . . . . 0.0 109.29 -179.969 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 39' ' ' ARG . . . . . 0.467 ' HB3' HG23 ' A' ' 10' ' ' ILE . 1.7 ttp85 -140.04 135.8 33.02 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.528 1.143 . . . . 0.0 110.271 179.961 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 40' ' ' ILE . . . . . 0.546 ' CD1' ' NH2' ' A' ' 9' ' ' ARG . 0.3 OUTLIER -150.27 159.33 4.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.443 1.089 . . . . 0.0 109.327 -179.999 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' B' B ' 41' ' ' ARG . . . . . 0.428 ' N ' ' CG2' ' B' ' 40' ' ' ILE . 16.8 mmm180 53.85 -84.09 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.519 1.137 . . . . 0.0 110.282 179.994 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 42' ' ' GLY . . . . . 0.527 ' N ' ' O ' ' B' ' 40' ' ' ILE . . . -163.4 27.28 0.22 Allowed Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.548 1.155 . . . . 0.0 110.987 -179.986 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 43' ' ' VAL . . . . . . . . . . . . . 0.9 OUTLIER -132.49 124.13 51.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.492 0.76 . . . . 0.0 109.294 179.997 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 44' ' ' LEU . . . . . 0.678 HD11 ' HG2' ' B' ' 46' ' ' ARG . 2.1 tp -100.47 115.58 30.42 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.552 1.157 . . . . 0.0 109.318 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 45' ' ' VAL . . . . . . . . . . . . . 2.8 t -98.96 105.95 18.14 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.508 1.13 . . . . 0.0 109.287 179.985 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' B' B ' 46' ' ' ARG . . . . . 0.678 ' HG2' HD11 ' B' ' 44' ' ' LEU . 0.6 OUTLIER -109.82 114.14 27.46 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.537 1.148 . . . . 0.0 110.269 -180.0 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' B' B ' 47' ' ' TYR . . . . . 0.741 ' CE2' HG21 ' B' ' 34' ' ' VAL . 4.3 t80 -100.4 135.81 41.25 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.542 1.151 . . . . 0.0 111.002 179.979 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 48' ' ' ARG . . . . . . . . . . . . . 5.1 tmm_? -150.24 122.03 8.12 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.509 1.131 . . . . 0.0 110.299 179.989 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' B' B ' 49' ' ' ARG . . . . . 0.56 ' CD ' ' N ' ' B' ' 50' ' ' CYS . 0.0 OUTLIER -174.43 149.73 1.36 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.547 1.155 . . . . 0.0 110.313 179.986 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' B' B ' 50' ' ' CYS . . . . . 0.56 ' N ' ' CD ' ' B' ' 49' ' ' ARG . 57.2 m -139.89 137.36 34.79 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.536 1.147 . . . . 0.0 108.273 -179.975 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' B' B ' 51' ' ' TRP . . . . . 0.495 ' O ' ' CD ' ' B' ' 31' ' ' ARG . 1.5 t90 . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.483 1.114 . . . . 0.0 108.006 179.959 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 2' ' ' TRP . . . . . 0.489 ' HB3' ' CA ' ' B' ' 31' ' ' ARG . 2.7 m95 . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 108.013 -1.106 . . . . 0.0 108.013 . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . 0.425 ' HA ' ' HA ' ' A' ' 20' ' ' CYS . 82.4 m -148.55 -175.45 4.93 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.537 1.148 . . . . 0.0 108.291 179.979 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 4' ' ' VAL . . . . . 0.719 HG22 ' CB ' ' A' ' 19' ' ' ARG . 0.8 OUTLIER -142.82 129.29 17.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.505 1.128 . . . . 0.0 109.262 -179.995 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 5' ' ' TYR . . . . . 0.418 ' O ' ' HA ' ' B' ' 34' ' ' VAL . 11.3 m-85 -121.1 124.8 45.66 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.475 1.11 . . . . 0.0 111.031 179.97 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . 0.727 ' HB3' ' HB3' ' A' ' 17' ' ' TYR . . . -125.03 146.18 49.55 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.491 1.12 . . . . 0.0 109.311 -179.945 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 7' ' ' TYR . . . . . 0.497 ' CE2' ' HD2' ' A' ' 16' ' ' ARG . 9.6 t80 -142.66 110.73 5.98 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.48 1.113 . . . . 0.0 111.032 179.973 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 8' ' ' VAL . . . . . 0.994 HG13 ' HB3' ' B' ' 37' ' ' TYR . 4.6 t -111.9 130.22 65.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.47 1.106 . . . . 0.0 109.311 -179.961 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 9' ' ' ARG . . . . . 0.761 HH21 ' CD1' ' B' ' 40' ' ' ILE . 0.2 OUTLIER -146.19 116.68 7.54 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.469 1.105 . . . . 0.0 110.304 -179.991 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 10' ' ' ILE . . . . . 0.834 HG23 ' HB3' ' B' ' 39' ' ' ARG . 1.5 mt -150.19 153.83 9.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.503 1.127 . . . . 0.0 109.342 179.959 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER 58.89 -83.48 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.46 1.1 . . . . 0.0 110.258 -180.0 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 12' ' ' GLY . . . . . 0.46 ' N ' ' O ' ' A' ' 10' ' ' ILE . . . -161.21 26.19 0.27 Allowed Glycine 0 CA--C 1.529 0.95 0 O-C-N 124.496 1.123 . . . . 0.0 110.995 -179.979 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 57.1 t -122.49 154.97 27.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.421 0.718 . . . . 0.0 109.318 179.967 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . 0.499 HD12 ' N ' ' A' ' 15' ' ' VAL . 1.0 OUTLIER -139.38 111.21 7.26 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.457 1.098 . . . . 0.0 109.316 179.973 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 15' ' ' VAL . . . . . 0.499 ' N ' HD12 ' A' ' 14' ' ' LEU . 1.7 t -113.44 94.0 2.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.492 1.12 . . . . 0.0 109.294 -179.983 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 16' ' ' ARG . . . . . 0.497 ' HD2' ' CE2' ' A' ' 7' ' ' TYR . 51.3 mtp180 -90.29 102.71 15.44 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.484 1.115 . . . . 0.0 110.295 -179.977 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 17' ' ' TYR . . . . . 0.727 ' HB3' ' HB3' ' A' ' 6' ' ' ALA . 4.1 t80 -89.91 160.8 16.25 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.513 1.133 . . . . 0.0 111.01 179.979 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 3.7 ptm180 -151.76 177.32 10.52 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.498 1.124 . . . . 0.0 110.291 -179.955 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . 0.719 ' CB ' HG22 ' A' ' 4' ' ' VAL . 0.0 OUTLIER 179.88 157.05 0.65 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.468 1.105 . . . . 0.0 110.316 179.983 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 20' ' ' CYS . . . . . 0.425 ' HA ' ' HA ' ' A' ' 3' ' ' CYS . 35.7 m -148.05 154.93 40.9 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.462 1.101 . . . . 0.0 108.266 179.999 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 21' ' ' TRP . . . . . 0.476 ' O ' ' CD2' ' A' ' 21' ' ' TRP . 11.1 t90 . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.507 1.13 . . . . 0.0 107.968 179.975 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' B' B ' 31' ' ' ARG . . . . . 0.497 ' NE ' ' N ' ' B' ' 31' ' ' ARG . 3.7 mmp_? . . . . . 0 N--CA 1.453 -0.283 0 N-CA-C 110.329 -0.249 . . . . 0.0 110.329 . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' B' B ' 32' ' ' TRP . . . . . 0.407 ' O ' ' HA ' ' B' ' 50' ' ' CYS . 26.7 m95 -114.95 83.42 1.9 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.544 1.153 . . . . 0.0 107.977 -179.934 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' B' B ' 33' ' ' CYS . . . . . . . . . . . . . 1.6 m -89.31 152.05 21.76 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.455 1.097 . . . . 0.0 108.299 -179.998 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' B' B ' 34' ' ' VAL . . . . . 0.592 HG21 ' CZ ' ' B' ' 47' ' ' TYR . 2.5 m -150.41 117.73 0.8 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.549 1.156 . . . . 0.0 109.282 -179.968 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' B' B ' 35' ' ' TYR . . . . . 0.443 ' O ' ' HA ' ' A' ' 6' ' ' ALA . 14.2 t80 -139.43 112.35 7.98 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.499 1.124 . . . . 0.0 111.047 179.968 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' B' B ' 36' ' ' ALA . . . . . 0.448 ' HB1' ' O ' ' A' ' 7' ' ' TYR . . . -130.62 143.96 51.1 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.449 1.093 . . . . 0.0 109.302 -179.962 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' B' B ' 37' ' ' TYR . . . . . 0.994 ' HB3' HG13 ' A' ' 8' ' ' VAL . 15.4 t80 -131.11 83.76 2.13 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.512 1.132 . . . . 0.0 111.004 180.0 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' B' B ' 38' ' ' VAL . . . . . 0.59 ' CG1' HD11 ' B' ' 40' ' ' ILE . 85.5 t -97.9 141.13 16.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.507 1.13 . . . . 0.0 109.298 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' B' B ' 39' ' ' ARG . . . . . 0.834 ' HB3' HG23 ' A' ' 10' ' ' ILE . 1.5 ttm-85 -150.33 122.86 8.51 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.496 1.123 . . . . 0.0 110.307 179.995 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' B' B ' 40' ' ' ILE . . . . . 0.761 ' CD1' HH21 ' A' ' 9' ' ' ARG . 3.1 mp -137.83 159.6 33.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.564 1.165 . . . . 0.0 109.275 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' B' B ' 41' ' ' ARG . . . . . . . . . . . . . 30.6 mmm-85 53.48 -86.23 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.503 1.127 . . . . 0.0 110.318 179.978 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' B' B ' 42' ' ' GLY . . . . . 0.498 ' N ' ' O ' ' B' ' 40' ' ' ILE . . . -159.7 25.13 0.31 Allowed Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.496 1.122 . . . . 0.0 110.966 -179.982 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' B' B ' 43' ' ' VAL . . . . . . . . . . . . . 0.9 OUTLIER -126.17 123.47 63.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.494 0.761 . . . . 0.0 109.277 -179.982 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' B' B ' 44' ' ' LEU . . . . . 0.805 HD11 ' HG2' ' B' ' 46' ' ' ARG . 3.2 tp -100.64 116.97 33.79 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.478 1.111 . . . . 0.0 109.333 179.958 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' B' B ' 45' ' ' VAL . . . . . . . . . . . . . 2.2 t -105.87 99.88 9.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.47 1.106 . . . . 0.0 109.285 -179.969 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' B' B ' 46' ' ' ARG . . . . . 0.805 ' HG2' HD11 ' B' ' 44' ' ' LEU . 11.9 mtm180 -100.42 147.7 25.56 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.516 1.135 . . . . 0.0 110.255 -179.963 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' B' B ' 47' ' ' TYR . . . . . 0.592 ' CZ ' HG21 ' B' ' 34' ' ' VAL . 3.9 t80 -139.66 135.94 33.77 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.481 1.113 . . . . 0.0 111.028 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' B' B ' 48' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -150.97 129.35 12.06 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.514 1.134 . . . . 0.0 110.322 179.996 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' B' B ' 49' ' ' ARG . . . . . 0.493 ' NH1' ' NE1' ' B' ' 51' ' ' TRP . 0.0 OUTLIER -174.18 154.59 2.26 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.452 1.095 . . . . 0.0 110.301 -179.987 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' B' B ' 50' ' ' CYS . . . . . 0.482 ' N ' ' HD3' ' B' ' 49' ' ' ARG . 76.2 m -149.87 140.81 22.86 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 0.0 108.318 179.959 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' B' B ' 51' ' ' TRP . . . . . 0.493 ' NE1' ' NH1' ' B' ' 49' ' ' ARG . 1.1 m-90 . . . . . 0 C--N 1.325 -0.472 0 N-CA-C 107.992 -1.114 . . . . 0.0 107.992 -179.978 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 2' ' ' TRP . . . . . 0.652 ' CE3' ' N ' ' B' ' 31' ' ' ARG . 3.6 m95 . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 107.997 -1.112 . . . . 0.0 107.997 . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . 0.587 ' HB2' ' CZ2' ' B' ' 32' ' ' TRP . 1.7 m -124.46 168.8 12.57 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.555 1.159 . . . . 0.0 108.299 -179.996 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 4' ' ' VAL . . . . . 0.508 HG22 ' HB3' ' A' ' 19' ' ' ARG . 2.1 m -150.19 117.16 0.79 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.467 1.105 . . . . 0.0 109.313 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 1.9 m-85 -111.92 132.54 54.68 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.481 1.113 . . . . 0.0 111.003 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . 0.887 ' HB3' ' HB3' ' A' ' 17' ' ' TYR . . . -127.2 143.83 51.17 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.538 1.149 . . . . 0.0 109.265 -179.974 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 7' ' ' TYR . . . . . 0.539 ' O ' ' HB1' ' B' ' 36' ' ' ALA . 13.6 t80 -142.23 113.6 7.73 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.519 1.137 . . . . 0.0 110.958 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 8' ' ' VAL . . . . . 0.42 ' O ' ' CD1' ' A' ' 14' ' ' LEU . 53.4 t -113.23 145.66 18.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.474 1.109 . . . . 0.0 109.347 179.971 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 9' ' ' ARG . . . . . 0.799 ' HB3' HG22 ' B' ' 38' ' ' VAL . 0.1 OUTLIER -161.76 108.91 1.39 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.502 1.126 . . . . 0.0 110.305 -179.978 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 10' ' ' ILE . . . . . 0.695 HD11 ' CD1' ' B' ' 37' ' ' TYR . 0.8 OUTLIER -140.09 149.11 22.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.452 1.095 . . . . 0.0 109.327 -179.996 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 11' ' ' ARG . . . . . 0.403 ' N ' ' HD3' ' A' ' 11' ' ' ARG . 6.7 mmt180 61.65 -79.55 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.549 1.156 . . . . 0.0 110.287 -179.957 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 12' ' ' GLY . . . . . 0.457 ' N ' ' O ' ' A' ' 10' ' ' ILE . . . -167.34 28.63 0.17 Allowed Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.521 1.138 . . . . 0.0 110.992 -179.99 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 39.1 t -125.06 123.9 66.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.503 0.766 . . . . 0.0 109.324 179.986 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . 0.543 HD12 ' N ' ' A' ' 15' ' ' VAL . 0.6 OUTLIER -101.19 112.33 24.79 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.533 1.146 . . . . 0.0 109.284 -179.98 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 15' ' ' VAL . . . . . 0.543 ' N ' HD12 ' A' ' 14' ' ' LEU . 2.3 t -114.58 92.2 2.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.471 1.107 . . . . 0.0 109.293 -179.975 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 16' ' ' ARG . . . . . 0.437 ' HG2' ' CD2' ' A' ' 7' ' ' TYR . 33.8 mtm180 -95.17 113.87 25.6 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.511 1.132 . . . . 0.0 110.286 -179.973 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 17' ' ' TYR . . . . . 0.887 ' HB3' ' HB3' ' A' ' 6' ' ' ALA . 4.0 t80 -101.27 157.86 16.47 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.435 1.084 . . . . 0.0 110.993 180.0 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 1.7 ptt180 -151.17 161.46 42.68 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.495 1.122 . . . . 0.0 110.298 -179.995 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . 0.508 ' HB3' HG22 ' A' ' 4' ' ' VAL . 0.0 OUTLIER 179.72 155.72 0.57 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.479 1.112 . . . . 0.0 110.273 -179.977 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 75.0 m -150.51 147.27 27.28 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.46 1.1 . . . . 0.0 108.261 179.986 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 21' ' ' TRP . . . . . 0.563 ' CZ3' ' HB2' ' A' ' 2' ' ' TRP . 3.5 p-90 . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.49 1.119 . . . . 0.0 108.0 179.967 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' B' B ' 31' ' ' ARG . . . . . 0.652 ' N ' ' CE3' ' A' ' 2' ' ' TRP . 2.1 mtm-85 . . . . . 0 N--CA 1.452 -0.326 0 N-CA-C 110.309 -0.256 . . . . 0.0 110.309 . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' B' B ' 32' ' ' TRP . . . . . 0.587 ' CZ2' ' HB2' ' A' ' 3' ' ' CYS . 25.2 m95 -129.13 101.02 5.84 Favored 'General case' 0 C--N 1.325 -0.483 0 N-CA-C 107.977 -1.12 . . . . 0.0 107.977 -179.982 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' B' B ' 33' ' ' CYS . . . . . . . . . . . . . 1.7 m -88.66 154.91 19.93 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.54 1.15 . . . . 0.0 108.337 179.952 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' B' B ' 34' ' ' VAL . . . . . 0.513 ' CG2' ' CE1' ' B' ' 47' ' ' TYR . 28.1 m -150.29 122.59 1.29 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.44 1.088 . . . . 0.0 109.272 -179.963 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' B' B ' 35' ' ' TYR . . . . . 0.51 ' CE2' ' HG2' ' B' ' 48' ' ' ARG . 5.7 t80 -139.22 109.9 6.67 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.503 1.127 . . . . 0.0 110.97 -179.979 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' B' B ' 36' ' ' ALA . . . . . 0.539 ' HB1' ' O ' ' A' ' 7' ' ' TYR . . . -127.96 147.58 50.49 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.548 1.155 . . . . 0.0 109.284 179.982 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' B' B ' 37' ' ' TYR . . . . . 0.695 ' CD1' HD11 ' A' ' 10' ' ' ILE . 8.4 t80 -134.73 76.3 1.63 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.482 1.114 . . . . 0.0 111.002 -179.977 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' B' B ' 38' ' ' VAL . . . . . 0.799 HG22 ' HB3' ' A' ' 9' ' ' ARG . 77.9 t -98.49 140.51 18.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.499 1.125 . . . . 0.0 109.301 -179.973 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' B' B ' 39' ' ' ARG . . . . . 0.584 ' HB3' HG23 ' A' ' 10' ' ' ILE . 1.9 ttp85 -143.86 135.01 25.64 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.521 1.138 . . . . 0.0 110.319 179.978 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' B' B ' 40' ' ' ILE . . . . . 0.53 ' O ' ' N ' ' B' ' 42' ' ' GLY . 0.3 OUTLIER -149.87 159.6 5.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.501 1.125 . . . . 0.0 109.266 -179.966 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' B' B ' 41' ' ' ARG . . . . . 0.437 ' N ' ' CG2' ' B' ' 40' ' ' ILE . 4.9 mmm-85 52.54 -85.27 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.503 1.127 . . . . 0.0 110.267 179.99 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' B' B ' 42' ' ' GLY . . . . . 0.53 ' N ' ' O ' ' B' ' 40' ' ' ILE . . . -161.03 26.22 0.27 Allowed Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.499 1.124 . . . . 0.0 110.929 -179.942 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' B' B ' 43' ' ' VAL . . . . . . . . . . . . . 0.9 OUTLIER -129.94 121.91 53.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.516 0.774 . . . . 0.0 109.304 179.982 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' B' B ' 44' ' ' LEU . . . . . 0.854 HD21 ' HD3' ' B' ' 46' ' ' ARG . 2.8 tp -100.61 116.0 31.5 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.491 1.12 . . . . 0.0 109.329 179.995 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' B' B ' 45' ' ' VAL . . . . . . . . . . . . . 2.4 t -101.92 108.16 23.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.527 1.142 . . . . 0.0 109.259 -179.927 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' B' B ' 46' ' ' ARG . . . . . 0.854 ' HD3' HD21 ' B' ' 44' ' ' LEU . 45.6 mtm180 -118.27 113.14 21.02 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.459 1.099 . . . . 0.0 110.317 -179.987 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' B' B ' 47' ' ' TYR . . . . . 0.513 ' CE1' ' CG2' ' B' ' 34' ' ' VAL . 2.8 t80 -100.36 138.44 37.43 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.484 1.115 . . . . 0.0 111.003 -179.961 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' B' B ' 48' ' ' ARG . . . . . 0.51 ' HG2' ' CE2' ' B' ' 35' ' ' TYR . 0.3 OUTLIER -151.0 114.73 4.94 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.463 1.102 . . . . 0.0 110.298 -179.995 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' B' B ' 49' ' ' ARG . . . . . . . . . . . . . 4.4 tpp180 -162.94 161.1 25.53 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.492 1.12 . . . . 0.0 110.261 179.971 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' B' B ' 50' ' ' CYS . . . . . 0.406 ' HA ' ' O ' ' B' ' 32' ' ' TRP . 44.4 m -151.39 137.44 18.25 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.454 1.096 . . . . 0.0 108.27 -179.971 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' B' B ' 51' ' ' TRP . . . . . 0.605 ' CD1' ' O ' ' B' ' 51' ' ' TRP . 0.4 OUTLIER . . . . . 0 C--N 1.324 -0.514 0 O-C-N 124.514 1.134 . . . . 0.0 108.032 179.97 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 2' ' ' TRP . . . . . 0.454 ' NE1' ' C ' ' A' ' 21' ' ' TRP . 9.5 p-90 . . . . . 0 N--CA 1.452 -0.343 0 N-CA-C 108.014 -1.106 . . . . 0.0 108.014 . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . 0.574 ' HB2' ' CZ2' ' B' ' 32' ' ' TRP . 1.8 m -122.01 167.81 12.66 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.493 1.121 . . . . 0.0 108.316 179.973 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 4' ' ' VAL . . . . . 0.548 HG22 ' HB3' ' A' ' 19' ' ' ARG . 0.9 OUTLIER -150.11 124.6 1.66 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.489 1.118 . . . . 0.0 109.278 179.999 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 1.9 m-85 -117.45 142.88 46.61 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.497 1.123 . . . . 0.0 111.012 179.951 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . 0.954 ' HB3' ' HB3' ' A' ' 17' ' ' TYR . . . -139.63 141.56 37.08 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.495 1.122 . . . . 0.0 109.321 179.995 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 7' ' ' TYR . . . . . 0.544 ' O ' ' HB1' ' B' ' 36' ' ' ALA . 7.0 t80 -142.79 112.28 6.76 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.429 1.081 . . . . 0.0 111.04 179.973 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 8' ' ' VAL . . . . . 0.931 HG13 ' HB3' ' B' ' 37' ' ' TYR . 14.1 t -116.36 132.57 65.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.53 1.144 . . . . 0.0 109.297 -179.986 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 9' ' ' ARG . . . . . 0.634 ' HB3' HG22 ' B' ' 38' ' ' VAL . 0.2 OUTLIER -147.82 117.76 7.2 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.486 1.116 . . . . 0.0 110.309 179.988 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 10' ' ' ILE . . . . . 0.572 HD11 ' CD1' ' B' ' 37' ' ' TYR . 1.4 mt -150.23 153.19 10.79 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.494 1.121 . . . . 0.0 109.266 179.988 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 11' ' ' ARG . . . . . 0.402 ' N ' ' HD3' ' A' ' 11' ' ' ARG . 6.9 mmt180 61.16 -80.23 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.49 1.118 . . . . 0.0 110.298 179.986 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 12' ' ' GLY . . . . . 0.463 ' N ' ' O ' ' A' ' 10' ' ' ILE . . . -165.26 27.69 0.19 Allowed Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.506 1.129 . . . . 0.0 110.983 -179.98 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 13' ' ' VAL . . . . . 0.412 ' O ' ' HA ' ' A' ' 9' ' ' ARG . 21.5 t -124.59 154.65 32.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.494 0.761 . . . . 0.0 109.313 179.963 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . 0.519 HD12 ' N ' ' A' ' 15' ' ' VAL . 1.0 OUTLIER -139.36 111.52 7.47 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.539 1.149 . . . . 0.0 109.295 -179.969 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 15' ' ' VAL . . . . . 0.519 ' N ' HD12 ' A' ' 14' ' ' LEU . 1.7 t -113.2 94.11 2.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.464 1.103 . . . . 0.0 109.301 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 15.7 mtm180 -89.82 103.94 16.55 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.471 1.107 . . . . 0.0 110.289 179.998 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 17' ' ' TYR . . . . . 0.954 ' HB3' ' HB3' ' A' ' 6' ' ' ALA . 3.8 t80 -89.95 153.72 20.39 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.494 1.122 . . . . 0.0 110.98 179.991 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 10.3 ptm180 -151.83 164.5 36.93 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.473 1.108 . . . . 0.0 110.289 -179.999 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . 0.548 ' HB3' HG22 ' A' ' 4' ' ' VAL . 0.0 OUTLIER 179.62 149.29 0.3 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.458 1.099 . . . . 0.0 110.34 179.974 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 72.4 m -150.65 139.13 20.49 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.511 1.132 . . . . 0.0 108.306 -179.979 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 21' ' ' TRP . . . . . 0.615 ' C ' ' CE3' ' A' ' 21' ' ' TRP . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.549 1.156 . . . . 0.0 108.02 179.986 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' B' B ' 31' ' ' ARG . . . . . 0.5 ' CB ' ' C ' ' B' ' 51' ' ' TRP . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.325 0 N-CA-C 110.321 -0.251 . . . . 0.0 110.321 . . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' B' B ' 32' ' ' TRP . . . . . 0.574 ' CZ2' ' HB2' ' A' ' 3' ' ' CYS . 20.1 m95 -138.28 105.59 5.51 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.55 1.157 . . . . 0.0 108.006 179.976 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' B' B ' 33' ' ' CYS . . . . . . . . . . . . . 1.7 m -89.82 155.71 18.98 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.511 1.132 . . . . 0.0 108.326 179.983 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' B' B ' 34' ' ' VAL . . . . . 0.913 HG21 ' CZ ' ' B' ' 47' ' ' TYR . 13.0 m -150.49 123.24 1.32 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.494 1.121 . . . . 0.0 109.327 179.971 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' B' B ' 35' ' ' TYR . . . . . 0.458 ' O ' ' HA ' ' A' ' 6' ' ' ALA . 2.2 t80 -143.59 108.61 4.96 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.484 1.115 . . . . 0.0 110.97 -179.965 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' B' B ' 36' ' ' ALA . . . . . 0.544 ' HB1' ' O ' ' A' ' 7' ' ' TYR . . . -131.18 155.83 46.36 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.551 1.157 . . . . 0.0 109.284 -179.997 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' B' B ' 37' ' ' TYR . . . . . 0.931 ' HB3' HG13 ' A' ' 8' ' ' VAL . 16.3 t80 -144.71 79.93 1.61 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.465 1.103 . . . . 0.0 110.975 -179.991 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' B' B ' 38' ' ' VAL . . . . . 0.634 HG22 ' HB3' ' A' ' 9' ' ' ARG . 91.5 t -99.08 139.35 21.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.477 1.111 . . . . 0.0 109.309 179.976 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' B' B ' 39' ' ' ARG . . . . . 0.528 ' HB3' HG23 ' A' ' 10' ' ' ILE . 1.4 ttp180 -141.56 135.53 30.2 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.536 1.147 . . . . 0.0 110.286 -179.965 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' B' B ' 40' ' ' ILE . . . . . 0.544 ' CD1' ' NH2' ' A' ' 9' ' ' ARG . 0.3 OUTLIER -150.2 159.06 5.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.496 1.122 . . . . 0.0 109.3 179.977 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' B' B ' 41' ' ' ARG . . . . . 0.425 ' N ' ' CG2' ' B' ' 40' ' ' ILE . 6.0 mmm180 54.81 -83.53 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.477 1.111 . . . . 0.0 110.285 179.998 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' B' B ' 42' ' ' GLY . . . . . 0.517 ' N ' ' O ' ' B' ' 40' ' ' ILE . . . -164.24 27.57 0.21 Allowed Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.451 1.094 . . . . 0.0 110.98 -179.995 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' B' B ' 43' ' ' VAL . . . . . . . . . . . . . 0.9 OUTLIER -132.9 125.72 52.69 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.493 0.761 . . . . 0.0 109.308 179.986 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' B' B ' 44' ' ' LEU . . . . . 0.762 HD11 ' HG2' ' B' ' 46' ' ' ARG . 2.9 tp -100.41 116.38 32.23 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.473 1.108 . . . . 0.0 109.28 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' B' B ' 45' ' ' VAL . . . . . . . . . . . . . 2.5 t -99.39 101.25 11.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.523 1.139 . . . . 0.0 109.328 179.965 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' B' B ' 46' ' ' ARG . . . . . 0.762 ' HG2' HD11 ' B' ' 44' ' ' LEU . 2.1 mtt180 -102.95 148.48 25.62 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.519 1.137 . . . . 0.0 110.24 -179.956 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' B' B ' 47' ' ' TYR . . . . . 0.913 ' CZ ' HG21 ' B' ' 34' ' ' VAL . 3.4 t80 -139.83 134.05 31.19 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.475 1.109 . . . . 0.0 111.016 179.983 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' B' B ' 48' ' ' ARG . . . . . . . . . . . . . 2.1 ptt85 -150.8 112.42 4.46 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.448 1.092 . . . . 0.0 110.314 -179.998 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' B' B ' 49' ' ' ARG . . . . . 0.573 ' CD ' ' N ' ' B' ' 50' ' ' CYS . 0.0 OUTLIER -158.93 150.32 20.51 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.535 1.147 . . . . 0.0 110.265 179.99 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' B' B ' 50' ' ' CYS . . . . . 0.573 ' N ' ' CD ' ' B' ' 49' ' ' ARG . 61.1 m -147.57 137.73 23.02 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.47 1.107 . . . . 0.0 108.314 179.973 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' B' B ' 51' ' ' TRP . . . . . 0.521 ' O ' ' CD2' ' B' ' 51' ' ' TRP . 2.5 t90 . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 0.0 108.015 -179.96 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 2' ' ' TRP . . . . . 0.423 ' HA ' ' O ' ' B' ' 31' ' ' ARG . 1.0 OUTLIER . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 108.015 -1.106 . . . . 0.0 108.015 . . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . 0.41 ' C ' ' CG1' ' A' ' 4' ' ' VAL . 1.8 m -125.46 171.15 10.72 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.491 1.12 . . . . 0.0 108.282 -179.993 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 4' ' ' VAL . . . . . 0.603 HG22 ' HB3' ' A' ' 19' ' ' ARG . 1.3 m -150.01 126.4 2.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.56 1.163 . . . . 0.0 109.311 179.998 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 2.1 m-85 -119.79 140.49 50.69 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.5 1.125 . . . . 0.0 111.024 179.96 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . 0.955 ' HB3' ' HB3' ' A' ' 17' ' ' TYR . . . -137.74 142.92 40.96 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.538 1.149 . . . . 0.0 109.336 -179.999 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 7' ' ' TYR . . . . . 0.564 ' CD2' ' HG2' ' A' ' 16' ' ' ARG . 5.4 t80 -146.97 111.41 5.21 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.48 1.113 . . . . 0.0 111.018 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 8' ' ' VAL . . . . . 1.011 HG13 ' HB3' ' B' ' 37' ' ' TYR . 18.1 t -114.87 132.17 64.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.516 1.135 . . . . 0.0 109.28 -179.933 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 9' ' ' ARG . . . . . 0.666 HH21 HG13 ' B' ' 40' ' ' ILE . 0.6 OUTLIER -148.01 117.17 6.85 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.529 1.143 . . . . 0.0 110.323 179.999 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 10' ' ' ILE . . . . . 0.451 ' O ' ' N ' ' A' ' 12' ' ' GLY . 1.4 mt -150.2 153.53 10.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.494 1.121 . . . . 0.0 109.329 -179.987 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 1.6 mpt_? 59.85 -82.51 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.504 1.128 . . . . 0.0 110.316 -179.962 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 12' ' ' GLY . . . . . 0.451 ' N ' ' O ' ' A' ' 10' ' ' ILE . . . -161.97 26.64 0.25 Allowed Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.519 1.137 . . . . 0.0 110.968 -179.977 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 88.9 t -121.88 151.85 25.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.517 0.774 . . . . 0.0 109.304 -179.998 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . 0.598 HD12 ' N ' ' A' ' 15' ' ' VAL . 0.7 OUTLIER -139.41 113.55 8.84 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.548 1.155 . . . . 0.0 109.262 -179.982 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 15' ' ' VAL . . . . . 0.598 ' N ' HD12 ' A' ' 14' ' ' LEU . 1.7 t -118.03 94.12 2.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.495 1.122 . . . . 0.0 109.253 -179.982 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 16' ' ' ARG . . . . . 0.908 HH21 ' NH2' ' A' ' 18' ' ' ARG . 33.9 mtm-85 -89.78 102.93 15.62 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.49 1.118 . . . . 0.0 110.288 179.963 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 17' ' ' TYR . . . . . 0.955 ' HB3' ' HB3' ' A' ' 6' ' ' ALA . 4.0 t80 -89.9 154.24 20.02 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.479 1.112 . . . . 0.0 110.978 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 18' ' ' ARG . . . . . 0.908 ' NH2' HH21 ' A' ' 16' ' ' ARG . 23.6 mtt180 -151.23 163.79 38.06 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.55 1.156 . . . . 0.0 110.281 179.971 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . 0.603 ' HB3' HG22 ' A' ' 4' ' ' VAL . 0.0 OUTLIER 179.63 155.09 0.53 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.476 1.11 . . . . 0.0 110.326 -179.984 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 92.8 m -150.43 161.29 42.79 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.492 1.12 . . . . 0.0 108.267 -179.97 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 21' ' ' TRP . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.474 0 N-CA-C 107.981 -1.118 . . . . 0.0 107.981 179.977 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' B' B ' 31' ' ' ARG . . . . . 0.423 ' O ' ' HA ' ' A' ' 2' ' ' TRP . 6.0 tpp85 . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 110.291 -0.263 . . . . 0.0 110.291 . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' B' B ' 32' ' ' TRP . . . . . 0.434 ' O ' ' HA ' ' B' ' 50' ' ' CYS . 33.8 m95 -137.97 98.79 3.73 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.552 1.158 . . . . 0.0 107.983 -179.986 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' B' B ' 33' ' ' CYS . . . . . . . . . . . . . 1.7 m -89.13 153.99 20.52 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.489 1.118 . . . . 0.0 108.281 179.998 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 21.2 m -150.5 126.41 1.91 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.508 1.13 . . . . 0.0 109.277 -179.967 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' B' B ' 35' ' ' TYR . . . . . 0.451 ' OH ' ' NH2' ' B' ' 46' ' ' ARG . 2.3 t80 -147.73 106.89 3.87 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.499 1.125 . . . . 0.0 110.984 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' B' B ' 36' ' ' ALA . . . . . 0.46 ' HB1' ' O ' ' A' ' 7' ' ' TYR . . . -130.9 159.28 37.88 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.502 1.127 . . . . 0.0 109.308 179.96 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' B' B ' 37' ' ' TYR . . . . . 1.011 ' HB3' HG13 ' A' ' 8' ' ' VAL . 2.6 t80 -149.18 77.94 1.37 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.474 1.108 . . . . 0.0 110.944 -179.967 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' B' B ' 38' ' ' VAL . . . . . 0.66 HG22 ' HB3' ' A' ' 9' ' ' ARG . 86.6 t -102.66 137.16 31.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.461 1.1 . . . . 0.0 109.297 179.982 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' B' B ' 39' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -137.2 135.88 37.66 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.478 1.111 . . . . 0.0 110.307 179.997 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' B' B ' 40' ' ' ILE . . . . . 0.666 HG13 HH21 ' A' ' 9' ' ' ARG . 0.2 OUTLIER -150.85 156.39 6.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.514 1.134 . . . . 0.0 109.316 179.995 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' B' B ' 41' ' ' ARG . . . . . . . . . . . . . 7.1 mmm180 52.89 -83.79 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.504 1.127 . . . . 0.0 110.327 -179.991 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' B' B ' 42' ' ' GLY . . . . . 0.544 ' N ' ' O ' ' B' ' 40' ' ' ILE . . . -162.27 27.02 0.25 Allowed Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.498 1.124 . . . . 0.0 110.986 -179.983 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' B' B ' 43' ' ' VAL . . . . . . . . . . . . . 1.0 OUTLIER -129.64 128.4 65.64 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.499 0.764 . . . . 0.0 109.275 -179.982 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' B' B ' 44' ' ' LEU . . . . . . . . . . . . . 2.4 tp -100.22 109.04 21.27 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.487 1.117 . . . . 0.0 109.34 179.929 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' B' B ' 45' ' ' VAL . . . . . . . . . . . . . 2.2 t -96.52 86.34 1.63 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.494 1.121 . . . . 0.0 109.311 -179.984 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' B' B ' 46' ' ' ARG . . . . . 0.451 ' NH2' ' OH ' ' B' ' 35' ' ' TYR . 2.2 ttm180 -115.06 149.09 38.03 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.532 1.145 . . . . 0.0 110.31 179.989 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' B' B ' 47' ' ' TYR . . . . . . . . . . . . . 1.0 OUTLIER -139.64 143.8 37.37 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.53 1.144 . . . . 0.0 111.018 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' B' B ' 48' ' ' ARG . . . . . 0.414 ' HD3' ' NH2' ' B' ' 49' ' ' ARG . 0.0 OUTLIER -150.28 116.95 5.82 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.49 1.119 . . . . 0.0 110.269 -179.991 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' B' B ' 49' ' ' ARG . . . . . 0.414 ' NH2' ' HD3' ' B' ' 48' ' ' ARG . 1.3 tpp180 179.91 168.72 1.23 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.441 1.088 . . . . 0.0 110.304 -179.999 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' B' B ' 50' ' ' CYS . . . . . 0.434 ' HA ' ' O ' ' B' ' 32' ' ' TRP . 48.9 m -147.49 137.78 23.15 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.525 1.14 . . . . 0.0 108.301 -179.991 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' B' B ' 51' ' ' TRP . . . . . 0.412 ' O ' ' HA ' ' B' ' 31' ' ' ARG . 2.5 t90 . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.488 1.117 . . . . 0.0 108.023 179.995 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 2' ' ' TRP . . . . . 0.516 ' CE2' ' HB3' ' A' ' 21' ' ' TRP . 11.9 p-90 . . . . . 0 N--CA 1.453 -0.299 0 N-CA-C 108.01 -1.108 . . . . 0.0 108.01 . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . 0.566 ' HB2' ' CH2' ' B' ' 32' ' ' TRP . 1.7 m -128.81 161.39 29.9 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.509 1.13 . . . . 0.0 108.337 179.955 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 4' ' ' VAL . . . . . 0.458 ' CG1' ' HB2' ' B' ' 33' ' ' CYS . 2.2 m -148.16 118.08 1.25 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.56 1.162 . . . . 0.0 109.252 179.999 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 5' ' ' TYR . . . . . 0.416 ' O ' ' HA ' ' B' ' 34' ' ' VAL . 5.0 m-85 -99.7 159.89 14.71 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.576 1.173 . . . . 0.0 111.005 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . 0.931 ' HB3' ' HB3' ' A' ' 17' ' ' TYR . . . -150.37 146.81 26.94 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.524 1.14 . . . . 0.0 109.31 -179.975 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 7' ' ' TYR . . . . . 0.566 ' CD2' ' HG2' ' A' ' 16' ' ' ARG . 35.3 t80 -149.29 103.54 3.31 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.457 1.098 . . . . 0.0 110.956 -179.993 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 79.0 t -103.25 143.93 14.65 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.522 1.139 . . . . 0.0 109.297 179.973 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 9' ' ' ARG . . . . . 0.959 HH21 HD11 ' B' ' 40' ' ' ILE . 0.0 OUTLIER -154.2 110.75 3.31 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.522 1.139 . . . . 0.0 110.273 179.981 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 10' ' ' ILE . . . . . 0.472 ' O ' ' N ' ' A' ' 12' ' ' GLY . 1.0 OUTLIER -141.14 148.03 21.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.513 1.133 . . . . 0.0 109.34 179.99 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 7.3 mmt180 59.64 -81.02 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.499 1.124 . . . . 0.0 110.296 179.988 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 12' ' ' GLY . . . . . 0.472 ' N ' ' O ' ' A' ' 10' ' ' ILE . . . -165.53 27.82 0.19 Allowed Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.499 1.124 . . . . 0.0 110.98 -179.975 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 38.0 t -122.67 123.02 67.42 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.435 0.726 . . . . 0.0 109.255 -179.99 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . 0.582 HD12 ' N ' ' A' ' 15' ' ' VAL . 0.4 OUTLIER -101.7 113.26 26.26 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.486 1.116 . . . . 0.0 109.263 -179.991 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 15' ' ' VAL . . . . . 0.582 ' N ' HD12 ' A' ' 14' ' ' LEU . 2.9 t -112.34 91.34 1.71 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.483 1.114 . . . . 0.0 109.318 179.982 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 16' ' ' ARG . . . . . 0.566 ' HG2' ' CD2' ' A' ' 7' ' ' TYR . 38.2 mtp180 -92.25 115.79 28.39 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.552 1.157 . . . . 0.0 110.344 179.987 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 17' ' ' TYR . . . . . 0.931 ' HB3' ' HB3' ' A' ' 6' ' ' ALA . 3.5 t80 -107.66 154.62 21.19 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.437 1.085 . . . . 0.0 111.011 -179.965 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -151.69 92.68 1.78 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.532 1.145 . . . . 0.0 110.276 -179.957 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . 0.43 ' HD3' ' N ' ' A' ' 20' ' ' CYS . 1.6 tmt_? -100.58 152.59 20.24 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.495 1.122 . . . . 0.0 110.265 -179.979 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 20' ' ' CYS . . . . . 0.43 ' N ' ' HD3' ' A' ' 19' ' ' ARG . 97.8 m -150.53 176.09 11.29 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.501 1.125 . . . . 0.0 108.32 179.976 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 21' ' ' TRP . . . . . 0.645 ' C ' ' CE3' ' A' ' 21' ' ' TRP . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.489 0 N-CA-C 107.983 -1.117 . . . . 0.0 107.983 -179.969 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' B' B ' 31' ' ' ARG . . . . . 0.421 ' O ' ' HA ' ' A' ' 2' ' ' TRP . 0.7 OUTLIER . . . . . 0 N--CA 1.454 -0.266 0 N-CA-C 110.3 -0.259 . . . . 0.0 110.3 . . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' B' B ' 32' ' ' TRP . . . . . 0.566 ' CH2' ' HB2' ' A' ' 3' ' ' CYS . 33.5 m95 -137.91 151.79 48.35 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.482 1.114 . . . . 0.0 108.016 179.994 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' B' B ' 33' ' ' CYS . . . . . 0.458 ' HB2' ' CG1' ' A' ' 4' ' ' VAL . 1.7 m -149.17 156.87 42.82 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.505 1.128 . . . . 0.0 108.288 -179.969 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' B' B ' 34' ' ' VAL . . . . . 0.794 HG21 ' CE2' ' B' ' 47' ' ' TYR . 16.4 m -150.38 122.23 1.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.525 1.141 . . . . 0.0 109.313 179.986 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' B' B ' 35' ' ' TYR . . . . . 0.491 ' O ' ' HA ' ' A' ' 6' ' ' ALA . 0.9 OUTLIER -132.26 112.24 12.07 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.522 1.138 . . . . 0.0 111.029 -179.991 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' B' B ' 36' ' ' ALA . . . . . 0.479 ' HB1' ' O ' ' A' ' 7' ' ' TYR . . . -128.79 151.3 49.73 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.489 1.118 . . . . 0.0 109.293 -179.933 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' B' B ' 37' ' ' TYR . . . . . 0.52 ' OH ' HD22 ' B' ' 44' ' ' LEU . 17.4 t80 -138.53 81.96 1.88 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.511 1.132 . . . . 0.0 110.946 -179.957 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' B' B ' 38' ' ' VAL . . . . . 0.829 HG22 ' HB3' ' A' ' 9' ' ' ARG . 90.9 t -104.21 144.39 14.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.484 1.115 . . . . 0.0 109.272 -179.992 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' B' B ' 39' ' ' ARG . . . . . . . . . . . . . 5.7 ttp85 -133.25 137.61 46.15 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.53 1.144 . . . . 0.0 110.302 179.934 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' B' B ' 40' ' ' ILE . . . . . 0.959 HD11 HH21 ' A' ' 9' ' ' ARG . 1.5 mt -141.54 149.83 19.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.532 1.145 . . . . 0.0 109.293 -179.995 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' B' B ' 41' ' ' ARG . . . . . . . . . . . . . 1.9 mmm180 49.62 -88.66 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.479 1.112 . . . . 0.0 110.272 179.983 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' B' B ' 42' ' ' GLY . . . . . 0.504 ' N ' ' O ' ' B' ' 40' ' ' ILE . . . -153.76 33.78 0.75 Allowed Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.489 1.118 . . . . 0.0 110.974 -179.966 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' B' B ' 43' ' ' VAL . . . . . . . . . . . . . 1.0 OUTLIER -135.46 126.38 44.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.506 0.768 . . . . 0.0 109.288 179.993 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' B' B ' 44' ' ' LEU . . . . . 0.627 HD11 ' HG2' ' B' ' 46' ' ' ARG . 2.4 tp -99.65 120.81 40.29 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.461 1.101 . . . . 0.0 109.299 -179.961 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' B' B ' 45' ' ' VAL . . . . . 0.404 ' N ' HD12 ' B' ' 44' ' ' LEU . 2.8 t -103.86 105.66 18.81 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.49 1.119 . . . . 0.0 109.253 -179.963 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' B' B ' 46' ' ' ARG . . . . . 0.627 ' HG2' HD11 ' B' ' 44' ' ' LEU . 7.5 mtm180 -107.74 114.89 29.17 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.493 1.12 . . . . 0.0 110.264 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' B' B ' 47' ' ' TYR . . . . . 0.794 ' CE2' HG21 ' B' ' 34' ' ' VAL . 7.0 t80 -100.06 139.6 35.5 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.489 1.118 . . . . 0.0 111.013 179.964 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' B' B ' 48' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -150.41 72.03 1.08 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.467 1.105 . . . . 0.0 110.324 179.973 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' B' B ' 49' ' ' ARG . . . . . 0.571 ' HB2' ' CE1' ' B' ' 47' ' ' TYR . 0.0 OUTLIER -101.63 149.78 23.77 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.472 1.108 . . . . 0.0 110.287 -179.996 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' B' B ' 50' ' ' CYS . . . . . 0.567 ' N ' ' CD ' ' B' ' 49' ' ' ARG . 87.4 m -150.76 147.18 26.99 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.489 1.118 . . . . 0.0 108.286 -179.99 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' B' B ' 51' ' ' TRP . . . . . 0.495 ' C ' ' CE3' ' B' ' 51' ' ' TRP . 1.1 t90 . . . . . 0 C--N 1.326 -0.454 0 N-CA-C 107.979 -1.119 . . . . 0.0 107.979 179.997 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 2' ' ' TRP . . . . . 0.472 ' HB3' ' CA ' ' B' ' 31' ' ' ARG . 2.5 m95 . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 107.994 -1.113 . . . . 0.0 107.994 . . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 85.3 m -150.28 -175.21 4.99 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.56 1.162 . . . . 0.0 108.299 179.995 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 4' ' ' VAL . . . . . 0.814 HG22 ' CB ' ' A' ' 19' ' ' ARG . 0.8 OUTLIER -139.24 133.54 39.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.492 1.12 . . . . 0.0 109.315 179.979 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 5' ' ' TYR . . . . . 0.709 ' CE2' ' CZ ' ' A' ' 18' ' ' ARG . 4.6 m-85 -125.4 123.38 39.19 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.494 1.121 . . . . 0.0 110.991 179.961 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . 0.907 ' HB3' ' HB3' ' A' ' 17' ' ' TYR . . . -129.85 143.68 50.93 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.498 1.124 . . . . 0.0 109.289 179.984 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 7' ' ' TYR . . . . . 0.558 ' CD2' ' HD2' ' A' ' 16' ' ' ARG . 5.6 t80 -144.25 110.21 5.37 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.462 1.101 . . . . 0.0 111.015 -179.975 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 8' ' ' VAL . . . . . 0.418 ' O ' ' CD1' ' A' ' 14' ' ' LEU . 67.1 t -111.3 145.28 17.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.446 1.091 . . . . 0.0 109.269 -179.974 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 9' ' ' ARG . . . . . 0.741 ' HB3' HG22 ' B' ' 38' ' ' VAL . 0.1 OUTLIER -156.34 111.81 2.94 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.505 1.128 . . . . 0.0 110.268 -179.992 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 10' ' ' ILE . . . . . 0.597 HD11 ' CD1' ' B' ' 37' ' ' TYR . 0.8 OUTLIER -141.64 147.92 21.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.547 1.154 . . . . 0.0 109.291 -179.988 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 6.7 mmt-85 60.97 -80.82 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.477 1.111 . . . . 0.0 110.349 -179.969 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 12' ' ' GLY . . . . . 0.455 ' N ' ' O ' ' A' ' 10' ' ' ILE . . . -166.19 28.42 0.19 Allowed Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.467 1.104 . . . . 0.0 110.998 179.991 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 39.4 t -124.82 125.16 69.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.463 0.743 . . . . 0.0 109.3 -179.969 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . 0.545 HD12 ' N ' ' A' ' 15' ' ' VAL . 0.6 OUTLIER -101.25 112.68 25.24 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.439 1.087 . . . . 0.0 109.328 -179.981 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 15' ' ' VAL . . . . . 0.545 ' N ' HD12 ' A' ' 14' ' ' LEU . 2.3 t -111.84 92.24 2.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.475 1.109 . . . . 0.0 109.25 -179.939 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 16' ' ' ARG . . . . . 0.558 ' HD2' ' CD2' ' A' ' 7' ' ' TYR . 0.3 OUTLIER -95.51 113.81 25.5 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.555 1.159 . . . . 0.0 110.334 179.939 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 17' ' ' TYR . . . . . 0.907 ' HB3' ' HB3' ' A' ' 6' ' ' ALA . 4.4 t80 -102.17 157.04 17.17 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.52 1.138 . . . . 0.0 110.96 -179.967 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 18' ' ' ARG . . . . . 0.709 ' CZ ' ' CE2' ' A' ' 5' ' ' TYR . 11.8 mmm-85 -149.84 177.09 10.14 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.542 1.151 . . . . 0.0 110.292 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . 0.814 ' CB ' HG22 ' A' ' 4' ' ' VAL . 0.2 OUTLIER -179.92 158.68 0.77 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.541 1.151 . . . . 0.0 110.259 179.995 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 6.5 m -150.8 154.3 37.04 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.466 1.104 . . . . 0.0 108.296 179.977 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 21' ' ' TRP . . . . . . . . . . . . . 5.6 t90 . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.475 1.109 . . . . 0.0 108.028 179.983 . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' B' B ' 31' ' ' ARG . . . . . 0.472 ' CA ' ' HB3' ' A' ' 2' ' ' TRP . 0.7 OUTLIER . . . . . 0 N--CA 1.453 -0.28 0 N-CA-C 110.31 -0.255 . . . . 0.0 110.31 . . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' B' B ' 32' ' ' TRP . . . . . 0.421 ' HB3' ' CD1' ' B' ' 51' ' ' TRP . 30.4 m95 -116.28 87.91 2.78 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.539 1.149 . . . . 0.0 108.008 179.967 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' B' B ' 33' ' ' CYS . . . . . 0.459 ' HA ' ' CB ' ' B' ' 50' ' ' CYS . 1.6 m -89.39 151.62 21.95 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.508 1.13 . . . . 0.0 108.3 -179.997 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' B' B ' 34' ' ' VAL . . . . . 0.434 ' O ' HG23 ' B' ' 34' ' ' VAL . 2.4 m -150.3 117.51 0.8 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.485 1.116 . . . . 0.0 109.32 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' B' B ' 35' ' ' TYR . . . . . 0.465 ' O ' ' HA ' ' A' ' 6' ' ' ALA . 0.4 OUTLIER -143.31 120.35 11.39 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.477 1.11 . . . . 0.0 111.008 -179.982 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' B' B ' 36' ' ' ALA . . . . . 0.541 ' HB1' ' O ' ' A' ' 7' ' ' TYR . . . -137.32 150.9 48.08 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.471 1.107 . . . . 0.0 109.335 179.958 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' B' B ' 37' ' ' TYR . . . . . 0.597 ' CD1' HD11 ' A' ' 10' ' ' ILE . 17.1 t80 -141.11 78.67 1.66 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.434 1.084 . . . . 0.0 111.032 -179.956 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' B' B ' 38' ' ' VAL . . . . . 0.741 HG22 ' HB3' ' A' ' 9' ' ' ARG . 88.4 t -98.33 141.36 16.37 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.524 1.14 . . . . 0.0 109.322 -179.99 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' B' B ' 39' ' ' ARG . . . . . . . . . . . . . 1.1 ttt180 -139.94 136.11 33.49 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.469 1.106 . . . . 0.0 110.263 -179.98 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' B' B ' 40' ' ' ILE . . . . . 0.55 ' O ' ' N ' ' B' ' 42' ' ' GLY . 0.1 OUTLIER -150.77 158.44 5.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.498 1.124 . . . . 0.0 109.283 179.993 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' B' B ' 41' ' ' ARG . . . . . 0.409 ' N ' ' CG2' ' B' ' 40' ' ' ILE . 5.8 mmp_? 51.08 -85.3 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.492 1.12 . . . . 0.0 110.303 179.999 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' B' B ' 42' ' ' GLY . . . . . 0.55 ' N ' ' O ' ' B' ' 40' ' ' ILE . . . -160.69 28.03 0.31 Allowed Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.519 1.137 . . . . 0.0 111.011 -179.988 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' B' B ' 43' ' ' VAL . . . . . . . . . . . . . 0.9 OUTLIER -130.53 124.57 57.43 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.438 0.728 . . . . 0.0 109.326 179.999 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' B' B ' 44' ' ' LEU . . . . . . . . . . . . . 1.8 tp -100.55 113.73 26.77 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.523 1.139 . . . . 0.0 109.29 -179.968 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' B' B ' 45' ' ' VAL . . . . . . . . . . . . . 2.1 t -103.78 93.58 2.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.486 1.116 . . . . 0.0 109.308 179.985 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' B' B ' 46' ' ' ARG . . . . . 0.557 ' HD2' ' CE2' ' B' ' 37' ' ' TYR . 6.9 ptm180 -111.53 152.13 27.87 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.508 1.13 . . . . 0.0 110.319 179.995 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' B' B ' 47' ' ' TYR . . . . . 0.434 ' O ' ' HA ' ' B' ' 35' ' ' TYR . 4.5 t80 -139.74 144.52 37.51 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.489 1.118 . . . . 0.0 110.99 -179.974 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' B' B ' 48' ' ' ARG . . . . . . . . . . . . . 1.9 ptt85 -151.26 111.54 4.14 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.525 1.14 . . . . 0.0 110.3 -179.978 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' B' B ' 49' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 179.8 163.46 1.03 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.468 1.105 . . . . 0.0 110.257 179.997 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' B' B ' 50' ' ' CYS . . . . . 0.459 ' CB ' ' HA ' ' B' ' 33' ' ' CYS . 3.4 m -146.54 161.57 40.2 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.464 1.102 . . . . 0.0 108.316 179.99 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' B' B ' 51' ' ' TRP . . . . . 0.421 ' CD1' ' HB3' ' B' ' 32' ' ' TRP . 3.1 m95 . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.538 1.149 . . . . 0.0 107.97 -179.974 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 2' ' ' TRP . . . . . 0.598 ' CE3' ' N ' ' B' ' 31' ' ' ARG . 2.7 m95 . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 107.974 -1.121 . . . . 0.0 107.974 . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . 0.568 ' HB2' ' CH2' ' B' ' 32' ' ' TRP . 1.7 m -146.41 159.01 43.94 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.534 1.146 . . . . 0.0 108.282 -179.984 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 4' ' ' VAL . . . . . 0.575 HG22 ' HB3' ' A' ' 19' ' ' ARG . 2.7 m -144.61 123.0 5.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.483 1.114 . . . . 0.0 109.297 -179.956 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 2.5 m-85 -114.16 142.68 45.94 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.477 1.111 . . . . 0.0 110.965 -179.971 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . 0.941 ' HB3' ' HB3' ' A' ' 17' ' ' TYR . . . -134.83 137.5 43.37 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.437 1.086 . . . . 0.0 109.329 179.969 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 7' ' ' TYR . . . . . 1.021 ' CE2' HG21 ' B' ' 38' ' ' VAL . 20.7 t80 -133.95 97.31 3.85 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.49 1.119 . . . . 0.0 111.023 -179.998 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 8' ' ' VAL . . . . . 0.411 ' O ' ' CD1' ' A' ' 14' ' ' LEU . 76.9 t -102.24 141.77 17.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.529 1.143 . . . . 0.0 109.277 -179.99 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 9' ' ' ARG . . . . . 0.831 ' HB3' HG22 ' B' ' 38' ' ' VAL . 9.3 ttt180 -157.53 113.25 2.82 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.48 1.113 . . . . 0.0 110.323 -179.985 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 10' ' ' ILE . . . . . 0.455 ' O ' ' N ' ' A' ' 12' ' ' GLY . 1.2 mt -144.94 151.56 15.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.552 1.157 . . . . 0.0 109.294 179.978 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 11' ' ' ARG . . . . . 0.409 ' N ' ' HD3' ' A' ' 11' ' ' ARG . 6.7 mmt180 60.69 -81.13 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.49 1.119 . . . . 0.0 110.288 -179.995 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 12' ' ' GLY . . . . . 0.455 ' N ' ' O ' ' A' ' 10' ' ' ILE . . . -167.46 28.58 0.17 Allowed Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.514 1.134 . . . . 0.0 110.967 -179.974 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 40.9 t -127.05 126.84 68.92 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.48 0.753 . . . . 0.0 109.319 -179.995 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . 0.597 HD11 ' HG3' ' A' ' 16' ' ' ARG . 0.7 OUTLIER -101.01 113.21 26.0 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.528 1.143 . . . . 0.0 109.315 -179.995 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 15' ' ' VAL . . . . . 0.574 ' N ' HD12 ' A' ' 14' ' ' LEU . 1.7 t -112.53 91.63 1.81 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.504 1.128 . . . . 0.0 109.325 -179.998 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 16' ' ' ARG . . . . . 0.597 ' HG3' HD11 ' A' ' 14' ' ' LEU . 29.8 mtp180 -95.37 109.84 21.95 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.524 1.14 . . . . 0.0 110.283 -179.96 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 17' ' ' TYR . . . . . 0.941 ' HB3' ' HB3' ' A' ' 6' ' ' ALA . 4.1 t80 -96.48 156.25 16.42 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.465 1.103 . . . . 0.0 111.029 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 5.5 ptp180 -151.19 163.28 39.21 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.46 1.1 . . . . 0.0 110.308 179.977 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . 0.575 ' HB3' HG22 ' A' ' 4' ' ' VAL . 0.0 OUTLIER 179.97 152.3 0.45 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.476 1.11 . . . . 0.0 110.279 -179.98 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 82.0 m -150.29 167.67 26.32 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.47 1.106 . . . . 0.0 108.33 179.993 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 21' ' ' TRP . . . . . . . . . . . . . 1.8 m-90 . . . . . 0 C--N 1.325 -0.477 0 N-CA-C 107.998 -1.112 . . . . 0.0 107.998 -179.978 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' B' B ' 31' ' ' ARG . . . . . 0.598 ' N ' ' CE3' ' A' ' 2' ' ' TRP . 6.0 mpt_? . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 110.248 -0.278 . . . . 0.0 110.248 . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' B' B ' 32' ' ' TRP . . . . . 0.568 ' CH2' ' HB2' ' A' ' 3' ' ' CYS . 31.4 m95 -125.28 153.55 43.06 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.531 1.145 . . . . 0.0 107.96 -179.985 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' B' B ' 33' ' ' CYS . . . . . 0.465 ' HB2' ' CG1' ' A' ' 4' ' ' VAL . 1.6 m -149.58 154.73 39.14 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.478 1.111 . . . . 0.0 108.309 -179.967 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' B' B ' 34' ' ' VAL . . . . . 0.891 HG21 ' CZ ' ' B' ' 47' ' ' TYR . 35.0 m -150.35 124.87 1.62 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.482 1.114 . . . . 0.0 109.348 179.979 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' B' B ' 35' ' ' TYR . . . . . 0.462 ' O ' ' HA ' ' A' ' 6' ' ' ALA . 2.1 t80 -141.58 108.14 5.33 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.469 1.106 . . . . 0.0 110.997 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' B' B ' 36' ' ' ALA . . . . . 0.432 ' HB1' ' O ' ' A' ' 7' ' ' TYR . . . -129.12 136.78 50.67 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.464 1.103 . . . . 0.0 109.321 179.997 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' B' B ' 37' ' ' TYR . . . . . 0.557 ' CZ ' HD21 ' B' ' 44' ' ' LEU . 13.7 t80 -128.58 78.21 1.83 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.502 1.126 . . . . 0.0 110.988 179.961 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' B' B ' 38' ' ' VAL . . . . . 1.021 HG21 ' CE2' ' A' ' 7' ' ' TYR . 87.6 t -99.51 142.45 15.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.559 1.162 . . . . 0.0 109.259 -179.99 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' B' B ' 39' ' ' ARG . . . . . . . . . . . . . 1.4 ttp85 -139.44 136.17 34.35 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.523 1.139 . . . . 0.0 110.303 -179.978 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' B' B ' 40' ' ' ILE . . . . . 0.53 ' O ' ' N ' ' B' ' 42' ' ' GLY . 0.4 OUTLIER -150.02 157.74 6.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.481 1.113 . . . . 0.0 109.327 -179.983 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' B' B ' 41' ' ' ARG . . . . . 0.402 ' N ' ' CG2' ' B' ' 40' ' ' ILE . 10.1 mmm180 52.9 -84.5 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.467 1.104 . . . . 0.0 110.287 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' B' B ' 42' ' ' GLY . . . . . 0.53 ' N ' ' O ' ' B' ' 40' ' ' ILE . . . -162.1 26.86 0.25 Allowed Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.471 1.107 . . . . 0.0 110.948 -179.984 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' B' B ' 43' ' ' VAL . . . . . . . . . . . . . 0.9 OUTLIER -130.85 123.53 54.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.456 0.739 . . . . 0.0 109.335 179.946 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' B' B ' 44' ' ' LEU . . . . . 0.65 HD11 ' HG2' ' B' ' 46' ' ' ARG . 2.0 tp -100.53 115.21 29.59 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.529 1.143 . . . . 0.0 109.302 -179.98 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' B' B ' 45' ' ' VAL . . . . . . . . . . . . . 3.1 t -97.55 106.18 18.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.515 1.134 . . . . 0.0 109.286 -179.963 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' B' B ' 46' ' ' ARG . . . . . 0.65 ' HG2' HD11 ' B' ' 44' ' ' LEU . 0.4 OUTLIER -109.63 113.49 26.31 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.472 1.107 . . . . 0.0 110.349 179.958 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' B' B ' 47' ' ' TYR . . . . . 0.891 ' CZ ' HG21 ' B' ' 34' ' ' VAL . 5.2 t80 -100.25 135.52 41.55 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.452 1.095 . . . . 0.0 111.0 -179.979 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' B' B ' 48' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -150.47 117.93 6.09 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.491 1.12 . . . . 0.0 110.293 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' B' B ' 49' ' ' ARG . . . . . . . . . . . . . 4.7 tpp180 -165.51 160.48 17.82 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.538 1.149 . . . . 0.0 110.303 -179.971 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' B' B ' 50' ' ' CYS . . . . . 0.448 ' HA ' ' O ' ' B' ' 32' ' ' TRP . 81.1 m -151.3 146.16 25.84 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.53 1.144 . . . . 0.0 108.307 179.974 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' B' B ' 51' ' ' TRP . . . . . 0.432 ' C ' ' CE3' ' B' ' 51' ' ' TRP . 3.4 t90 . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.51 1.131 . . . . 0.0 107.964 -179.985 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 2' ' ' TRP . . . . . 0.44 ' CE3' ' HB2' ' B' ' 31' ' ' ARG . 1.2 t-105 . . . . . 0 N--CA 1.454 -0.265 0 N-CA-C 108.002 -1.11 . . . . 0.0 108.002 . . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . 0.611 ' HB2' ' CZ2' ' B' ' 32' ' ' TRP . 1.8 m -129.81 165.12 22.61 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.52 1.138 . . . . 0.0 108.336 179.962 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 4' ' ' VAL . . . . . 0.568 HG22 ' HB3' ' A' ' 19' ' ' ARG . 2.5 m -150.17 121.6 1.2 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.532 1.145 . . . . 0.0 109.272 -179.968 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 3.1 m-85 -113.43 144.02 43.5 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.523 1.139 . . . . 0.0 111.001 -179.994 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . 0.951 ' HB3' ' HB3' ' A' ' 17' ' ' TYR . . . -140.48 143.04 35.28 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.512 1.133 . . . . 0.0 109.26 -179.966 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 7' ' ' TYR . . . . . 0.567 ' CD2' ' HG2' ' A' ' 16' ' ' ARG . 9.4 t80 -146.15 107.65 4.26 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.441 1.088 . . . . 0.0 111.021 179.985 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 8' ' ' VAL . . . . . 0.996 HG13 ' HB3' ' B' ' 37' ' ' TYR . 31.7 t -111.14 133.11 57.77 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.456 1.097 . . . . 0.0 109.294 -179.988 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 9' ' ' ARG . . . . . 0.694 HH21 HD11 ' B' ' 40' ' ' ILE . 1.2 ttt85 -147.48 121.51 9.43 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.531 1.144 . . . . 0.0 110.246 -179.965 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 10' ' ' ILE . . . . . 0.472 ' O ' ' N ' ' A' ' 12' ' ' GLY . 1.3 mt -150.63 151.5 12.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.519 1.137 . . . . 0.0 109.285 179.937 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 3.9 mpt_? 58.59 -82.89 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.505 1.128 . . . . 0.0 110.294 179.989 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 12' ' ' GLY . . . . . 0.472 ' N ' ' O ' ' A' ' 10' ' ' ILE . . . -159.96 25.62 0.31 Allowed Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.49 1.119 . . . . 0.0 110.952 -179.976 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 48.0 t -118.12 151.86 20.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.468 0.746 . . . . 0.0 109.291 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . 0.717 HD12 ' N ' ' A' ' 15' ' ' VAL . 0.4 OUTLIER -139.52 116.26 10.81 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.458 1.099 . . . . 0.0 109.322 -179.987 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 15' ' ' VAL . . . . . 0.717 ' N ' HD12 ' A' ' 14' ' ' LEU . 1.5 t -121.58 95.08 3.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.477 1.11 . . . . 0.0 109.352 -179.982 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 16' ' ' ARG . . . . . 0.677 ' NH2' HH21 ' A' ' 18' ' ' ARG . 0.3 OUTLIER -90.03 103.23 15.92 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.484 1.115 . . . . 0.0 110.322 -179.96 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 17' ' ' TYR . . . . . 0.951 ' HB3' ' HB3' ' A' ' 6' ' ' ALA . 3.1 t80 -89.91 153.22 20.79 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.538 1.149 . . . . 0.0 110.974 -179.959 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 18' ' ' ARG . . . . . 0.677 HH21 ' NH2' ' A' ' 16' ' ' ARG . 0.0 OUTLIER -151.92 163.79 38.51 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.462 1.101 . . . . 0.0 110.294 179.985 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . 0.568 ' HB3' HG22 ' A' ' 4' ' ' VAL . 0.0 OUTLIER 179.77 150.08 0.34 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.524 1.14 . . . . 0.0 110.282 -179.983 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 71.7 m -150.64 145.44 25.87 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.489 1.118 . . . . 0.0 108.286 -179.984 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 21' ' ' TRP . . . . . 0.481 ' C ' ' CE3' ' A' ' 21' ' ' TRP . 1.7 t90 . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.51 1.131 . . . . 0.0 108.031 -179.994 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' B' B ' 31' ' ' ARG . . . . . 0.44 ' HB2' ' CE3' ' A' ' 2' ' ' TRP . 0.6 OUTLIER . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 110.29 -0.263 . . . . 0.0 110.29 . . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' B' B ' 32' ' ' TRP . . . . . 0.611 ' CZ2' ' HB2' ' A' ' 3' ' ' CYS . 18.3 m95 -144.09 105.1 4.21 Favored 'General case' 0 C--N 1.325 -0.487 0 N-CA-C 107.991 -1.114 . . . . 0.0 107.991 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' B' B ' 33' ' ' CYS . . . . . . . . . . . . . 1.7 m -89.33 155.17 19.53 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.514 1.134 . . . . 0.0 108.36 179.956 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' B' B ' 34' ' ' VAL . . . . . 0.673 ' CG2' ' CE1' ' B' ' 47' ' ' TYR . 29.4 m -150.36 125.14 1.67 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.502 1.126 . . . . 0.0 109.32 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' B' B ' 35' ' ' TYR . . . . . 0.463 ' O ' ' HA ' ' A' ' 6' ' ' ALA . 2.7 t80 -143.82 107.92 4.74 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.5 1.125 . . . . 0.0 111.007 179.989 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' B' B ' 36' ' ' ALA . . . . . 0.471 ' HB1' ' O ' ' A' ' 7' ' ' TYR . . . -127.88 161.24 29.51 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.496 1.122 . . . . 0.0 109.327 179.98 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' B' B ' 37' ' ' TYR . . . . . 0.996 ' HB3' HG13 ' A' ' 8' ' ' VAL . 7.6 t80 -150.35 77.47 1.3 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.571 1.169 . . . . 0.0 111.017 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' B' B ' 38' ' ' VAL . . . . . 0.622 HG22 ' HB3' ' A' ' 9' ' ' ARG . 90.9 t -102.9 142.63 16.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.483 1.114 . . . . 0.0 109.335 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' B' B ' 39' ' ' ARG . . . . . . . . . . . . . 7.9 ttp180 -136.3 136.63 39.93 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.53 1.144 . . . . 0.0 110.267 -179.982 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' B' B ' 40' ' ' ILE . . . . . 0.694 HD11 HH21 ' A' ' 9' ' ' ARG . 0.3 OUTLIER -145.74 161.6 11.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.482 1.114 . . . . 0.0 109.273 179.997 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' B' B ' 41' ' ' ARG . . . . . 0.458 ' N ' ' CG2' ' B' ' 40' ' ' ILE . 0.2 OUTLIER 42.02 -91.09 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.472 1.108 . . . . 0.0 110.31 179.994 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' B' B ' 42' ' ' GLY . . . . . 0.535 ' N ' ' O ' ' B' ' 40' ' ' ILE . . . -152.19 33.35 0.86 Allowed Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.49 1.119 . . . . 0.0 110.996 -179.972 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' B' B ' 43' ' ' VAL . . . . . . . . . . . . . 0.9 OUTLIER -134.4 119.37 29.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.539 0.788 . . . . 0.0 109.277 -179.949 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' B' B ' 44' ' ' LEU . . . . . 0.893 HD21 ' HD3' ' B' ' 46' ' ' ARG . 2.5 tp -100.28 115.68 30.49 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.449 1.093 . . . . 0.0 109.282 -179.98 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' B' B ' 45' ' ' VAL . . . . . . . . . . . . . 3.2 t -101.35 106.82 20.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.51 1.131 . . . . 0.0 109.28 -179.98 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' B' B ' 46' ' ' ARG . . . . . 0.893 ' HD3' HD21 ' B' ' 44' ' ' LEU . 62.2 mtm180 -116.58 112.17 20.94 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.434 1.084 . . . . 0.0 110.294 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' B' B ' 47' ' ' TYR . . . . . 0.673 ' CE1' ' CG2' ' B' ' 34' ' ' VAL . 2.0 t80 -100.14 135.44 41.57 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.55 1.156 . . . . 0.0 110.972 -179.995 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' B' B ' 48' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -150.77 105.72 3.31 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.505 1.128 . . . . 0.0 110.259 179.978 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' B' B ' 49' ' ' ARG . . . . . 0.438 ' O ' HG22 ' B' ' 34' ' ' VAL . 3.8 tpp180 179.81 168.57 1.2 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.52 1.137 . . . . 0.0 110.272 179.968 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' B' B ' 50' ' ' CYS . . . . . 0.45 ' HA ' ' O ' ' B' ' 32' ' ' TRP . 3.2 m -143.56 154.71 43.87 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.507 1.129 . . . . 0.0 108.291 -180.0 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' B' B ' 51' ' ' TRP . . . . . . . . . . . . . 21.3 t90 . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.53 1.144 . . . . 0.0 108.002 -179.981 . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' A' A ' 2' ' ' TRP . . . . . 0.475 ' HB3' ' CA ' ' B' ' 31' ' ' ARG . 2.8 m95 . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 107.997 -1.112 . . . . 0.0 107.997 . . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . 0.411 ' HA ' ' HA ' ' A' ' 20' ' ' CYS . 68.4 m -149.94 -175.52 5.08 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.519 1.137 . . . . 0.0 108.335 179.979 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 4' ' ' VAL . . . . . 0.713 HG22 ' CB ' ' A' ' 19' ' ' ARG . 0.8 OUTLIER -143.63 130.89 17.7 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.526 1.141 . . . . 0.0 109.272 -179.974 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 5' ' ' TYR . . . . . 0.401 ' O ' ' HA ' ' B' ' 34' ' ' VAL . 12.4 m-85 -123.56 126.47 46.72 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.491 1.119 . . . . 0.0 111.005 179.974 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . 0.832 ' HB3' ' HB3' ' A' ' 17' ' ' TYR . . . -127.59 148.54 50.36 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.495 1.122 . . . . 0.0 109.289 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 7' ' ' TYR . . . . . 0.524 ' O ' ' HB1' ' B' ' 36' ' ' ALA . 5.3 t80 -148.68 110.92 4.65 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.507 1.13 . . . . 0.0 111.001 179.991 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 8' ' ' VAL . . . . . 1.0 HG13 ' HB3' ' B' ' 37' ' ' TYR . 13.9 t -115.47 132.95 63.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.463 1.102 . . . . 0.0 109.282 -179.993 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 9' ' ' ARG . . . . . 0.656 ' HB3' HG22 ' B' ' 38' ' ' VAL . 0.2 OUTLIER -147.35 120.19 8.69 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.502 1.126 . . . . 0.0 110.319 179.943 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 10' ' ' ILE . . . . . 0.462 ' O ' ' N ' ' A' ' 12' ' ' GLY . 1.5 mt -150.13 152.46 11.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.485 1.115 . . . . 0.0 109.337 179.997 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 2.8 mpt_? 59.34 -82.9 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.496 1.122 . . . . 0.0 110.292 -179.986 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 12' ' ' GLY . . . . . 0.462 ' N ' ' O ' ' A' ' 10' ' ' ILE . . . -160.85 26.09 0.28 Allowed Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.508 1.13 . . . . 0.0 111.013 -179.986 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 25.8 t -121.21 153.8 24.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.504 0.767 . . . . 0.0 109.3 -179.964 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . 0.539 HD12 ' N ' ' A' ' 15' ' ' VAL . 0.8 OUTLIER -139.43 112.1 7.82 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.458 1.099 . . . . 0.0 109.331 -179.986 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 15' ' ' VAL . . . . . 0.539 ' N ' HD12 ' A' ' 14' ' ' LEU . 1.6 t -113.97 94.48 3.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.541 1.15 . . . . 0.0 109.275 -179.951 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 16' ' ' ARG . . . . . 0.466 ' HD2' ' CE2' ' A' ' 7' ' ' TYR . 51.3 mtp180 -90.79 104.95 17.48 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.504 1.127 . . . . 0.0 110.277 179.997 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 17' ' ' TYR . . . . . 0.832 ' HB3' ' HB3' ' A' ' 6' ' ' ALA . 4.4 t80 -92.45 156.75 16.98 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.425 1.078 . . . . 0.0 111.005 180.0 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 18' ' ' ARG . . . . . 0.408 ' HG3' ' O ' ' A' ' 17' ' ' TYR . 17.7 mtp180 -150.23 175.23 11.97 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.531 1.144 . . . . 0.0 110.303 179.998 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . 0.713 ' CB ' HG22 ' A' ' 4' ' ' VAL . 0.0 OUTLIER 179.72 156.39 0.6 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.453 1.096 . . . . 0.0 110.317 -179.996 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 20' ' ' CYS . . . . . 0.411 ' HA ' ' HA ' ' A' ' 3' ' ' CYS . 22.6 m -148.21 155.25 41.14 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.492 1.12 . . . . 0.0 108.303 -179.94 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 21' ' ' TRP . . . . . . . . . . . . . 1.6 t-105 . . . . . 0 C--N 1.325 -0.458 0 N-CA-C 107.972 -1.121 . . . . 0.0 107.972 -179.983 . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' B' B ' 31' ' ' ARG . . . . . 0.491 ' CG ' ' O ' ' B' ' 51' ' ' TRP . 0.6 OUTLIER . . . . . 0 N--CA 1.453 -0.277 0 N-CA-C 110.251 -0.277 . . . . 0.0 110.251 . . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' B' B ' 32' ' ' TRP . . . . . 0.438 ' O ' ' HA ' ' B' ' 50' ' ' CYS . 29.8 m95 -114.61 85.9 2.33 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.527 1.142 . . . . 0.0 107.995 -179.981 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' B' B ' 33' ' ' CYS . . . . . . . . . . . . . 1.6 m -88.79 151.6 22.29 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.512 1.132 . . . . 0.0 108.289 179.997 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' B' B ' 34' ' ' VAL . . . . . 0.859 HG21 ' CE2' ' B' ' 47' ' ' TYR . 3.2 m -150.63 120.66 0.99 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.519 1.137 . . . . 0.0 109.288 -179.979 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' B' B ' 35' ' ' TYR . . . . . 0.45 ' O ' ' HA ' ' A' ' 6' ' ' ALA . 4.0 t80 -144.53 114.95 7.59 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.488 1.117 . . . . 0.0 110.985 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' B' B ' 36' ' ' ALA . . . . . 0.524 ' HB1' ' O ' ' A' ' 7' ' ' TYR . . . -133.96 157.64 45.54 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.471 1.107 . . . . 0.0 109.305 179.973 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' B' B ' 37' ' ' TYR . . . . . 1.0 ' HB3' HG13 ' A' ' 8' ' ' VAL . 17.7 t80 -146.81 80.22 1.54 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.515 1.134 . . . . 0.0 110.988 -179.973 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' B' B ' 38' ' ' VAL . . . . . 0.656 HG22 ' HB3' ' A' ' 9' ' ' ARG . 84.7 t -103.81 138.1 29.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.466 1.104 . . . . 0.0 109.288 179.997 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' B' B ' 39' ' ' ARG . . . . . . . . . . . . . 11.1 ttp180 -127.44 137.35 52.68 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.548 1.155 . . . . 0.0 110.258 -179.964 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' B' B ' 40' ' ' ILE . . . . . 0.601 ' CD1' HH21 ' A' ' 9' ' ' ARG . 1.4 mt -140.49 138.7 36.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.488 1.117 . . . . 0.0 109.279 -179.984 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' B' B ' 41' ' ' ARG . . . . . . . . . . . . . 18.7 mmm180 58.33 -82.42 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.499 1.125 . . . . 0.0 110.266 179.992 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' B' B ' 42' ' ' GLY . . . . . 0.488 ' N ' ' O ' ' B' ' 40' ' ' ILE . . . -157.77 24.47 0.42 Allowed Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.486 1.116 . . . . 0.0 111.009 -179.983 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' B' B ' 43' ' ' VAL . . . . . . . . . . . . . 0.9 OUTLIER -123.81 124.97 70.39 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.486 0.756 . . . . 0.0 109.312 -179.986 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' B' B ' 44' ' ' LEU . . . . . 0.546 HD22 ' OH ' ' B' ' 37' ' ' TYR . 2.3 tp -100.25 118.28 36.23 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.533 1.146 . . . . 0.0 109.295 -179.991 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' B' B ' 45' ' ' VAL . . . . . . . . . . . . . 2.5 t -108.49 92.56 2.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.49 1.119 . . . . 0.0 109.241 -179.975 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' B' B ' 46' ' ' ARG . . . . . 0.46 ' HD2' ' CE2' ' B' ' 37' ' ' TYR . 7.4 ptm180 -110.16 121.13 44.55 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.522 1.139 . . . . 0.0 110.321 179.941 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' B' B ' 47' ' ' TYR . . . . . 0.859 ' CE2' HG21 ' B' ' 34' ' ' VAL . 4.0 t80 -100.31 144.54 29.2 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.528 1.143 . . . . 0.0 111.017 179.983 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' B' B ' 48' ' ' ARG . . . . . 0.45 ' NH1' HH21 ' B' ' 46' ' ' ARG . 2.3 ptt180 -150.39 119.65 6.82 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.462 1.101 . . . . 0.0 110.328 -179.999 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' B' B ' 49' ' ' ARG . . . . . 0.592 ' CZ ' ' CE3' ' B' ' 51' ' ' TRP . 0.0 OUTLIER -178.49 149.52 0.5 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.456 1.098 . . . . 0.0 110.27 -179.978 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' B' B ' 50' ' ' CYS . . . . . 0.561 ' N ' ' CD ' ' B' ' 49' ' ' ARG . 60.9 m -141.95 136.43 30.37 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.45 1.094 . . . . 0.0 108.303 -179.993 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' B' B ' 51' ' ' TRP . . . . . 0.592 ' CE3' ' CZ ' ' B' ' 49' ' ' ARG . 1.4 t-105 . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.49 1.119 . . . . 0.0 108.001 -179.979 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 2' ' ' TRP . . . . . 0.653 ' CE3' ' N ' ' B' ' 31' ' ' ARG . 2.5 m95 . . . . . 0 N--CA 1.453 -0.286 0 N-CA-C 108.011 -1.107 . . . . 0.0 108.011 . . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 3' ' ' CYS . . . . . 0.579 ' HB2' ' CZ2' ' B' ' 32' ' ' TRP . 1.8 m -106.68 160.33 15.54 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.527 1.142 . . . . 0.0 108.285 -179.998 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 4' ' ' VAL . . . . . 0.987 HG23 ' HB3' ' A' ' 19' ' ' ARG . 0.4 OUTLIER -145.71 112.8 1.23 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.469 1.106 . . . . 0.0 109.343 179.971 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 3.0 m-85 -114.8 156.82 24.18 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.563 1.164 . . . . 0.0 110.977 -179.971 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . 0.976 ' HB3' ' HB3' ' A' ' 17' ' ' TYR . . . -150.51 145.7 26.15 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.49 1.119 . . . . 0.0 109.323 179.942 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 7' ' ' TYR . . . . . 0.563 ' O ' ' HB1' ' B' ' 36' ' ' ALA . 0.7 OUTLIER -150.65 111.78 4.36 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.495 1.122 . . . . 0.0 111.055 179.966 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 8' ' ' VAL . . . . . 0.859 HG13 ' HB3' ' B' ' 37' ' ' TYR . 39.6 t -115.67 141.42 32.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.523 1.14 . . . . 0.0 109.302 -179.97 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 9' ' ' ARG . . . . . 0.69 HH21 HG13 ' B' ' 40' ' ' ILE . 0.4 OUTLIER -159.88 114.96 2.36 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.493 1.121 . . . . 0.0 110.312 179.977 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 10' ' ' ILE . . . . . 0.491 HD11 ' CD1' ' B' ' 37' ' ' TYR . 1.4 mt -144.23 170.35 8.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.489 1.118 . . . . 0.0 109.298 179.978 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 11' ' ' ARG . . . . . 0.451 ' H ' HG22 ' A' ' 10' ' ' ILE . 3.2 mpt_? 39.81 -94.69 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.455 1.097 . . . . 0.0 110.284 -179.982 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 12' ' ' GLY . . . . . 0.487 ' N ' ' O ' ' A' ' 10' ' ' ILE . . . -142.87 13.78 2.4 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.445 1.091 . . . . 0.0 111.016 -179.98 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 58.9 t -103.65 151.45 6.53 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.499 0.764 . . . . 0.0 109.29 -179.958 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 14' ' ' LEU . . . . . 0.723 HD11 ' HG3' ' A' ' 16' ' ' ARG . 0.3 OUTLIER -139.44 114.72 9.72 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.546 1.154 . . . . 0.0 109.278 -179.946 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 15' ' ' VAL . . . . . 0.707 ' N ' HD12 ' A' ' 14' ' ' LEU . 1.7 t -125.38 93.86 2.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.547 1.155 . . . . 0.0 109.269 179.997 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 16' ' ' ARG . . . . . 0.723 ' HG3' HD11 ' A' ' 14' ' ' LEU . 35.0 mtp180 -97.21 105.55 17.72 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.512 1.133 . . . . 0.0 110.284 -179.989 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 17' ' ' TYR . . . . . 0.976 ' HB3' ' HB3' ' A' ' 6' ' ' ALA . 3.3 t80 -89.96 159.16 17.04 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.457 1.098 . . . . 0.0 111.007 179.996 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 2.7 ptp180 -151.11 152.77 33.87 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.516 1.135 . . . . 0.0 110.299 -179.99 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 19' ' ' ARG . . . . . 0.987 ' HB3' HG23 ' A' ' 4' ' ' VAL . 9.0 ttt180 -170.56 146.28 2.71 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.524 1.14 . . . . 0.0 110.33 -179.989 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 1.7 m -151.13 141.87 22.78 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.518 1.136 . . . . 0.0 108.282 179.995 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 21' ' ' TRP . . . . . 0.668 ' HE1' HH21 ' A' ' 19' ' ' ARG . 5.7 m-90 . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.505 1.128 . . . . 0.0 108.043 179.953 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' B' B ' 31' ' ' ARG . . . . . 0.653 ' N ' ' CE3' ' A' ' 2' ' ' TRP . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.283 0 N-CA-C 110.315 -0.254 . . . . 0.0 110.315 . . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' B' B ' 32' ' ' TRP . . . . . 0.579 ' CZ2' ' HB2' ' A' ' 3' ' ' CYS . 28.4 m95 -134.02 95.78 3.5 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.508 1.13 . . . . 0.0 108.037 179.976 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' B' B ' 33' ' ' CYS . . . . . 0.849 ' HB2' HG12 ' A' ' 4' ' ' VAL . 1.7 m -89.73 155.79 18.97 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.473 1.108 . . . . 0.0 108.279 -179.964 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 2.1 m -150.13 137.24 13.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.507 1.13 . . . . 0.0 109.31 179.98 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' B' B ' 35' ' ' TYR . . . . . 0.44 ' O ' ' HA ' ' A' ' 6' ' ' ALA . 4.6 t80 -143.37 103.91 4.18 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.527 1.142 . . . . 0.0 111.011 -179.976 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' B' B ' 36' ' ' ALA . . . . . 0.563 ' HB1' ' O ' ' A' ' 7' ' ' TYR . . . -129.06 160.07 33.94 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.464 1.102 . . . . 0.0 109.297 -179.987 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' B' B ' 37' ' ' TYR . . . . . 0.859 ' HB3' HG13 ' A' ' 8' ' ' VAL . 6.7 t80 -150.35 73.44 1.14 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.491 1.119 . . . . 0.0 111.038 179.997 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' B' B ' 38' ' ' VAL . . . . . 0.41 ' HA ' ' O ' ' A' ' 9' ' ' ARG . 60.3 t -94.01 147.66 5.43 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.491 1.119 . . . . 0.0 109.345 179.981 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' B' B ' 39' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -146.14 135.23 22.67 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.493 1.12 . . . . 0.0 110.306 -179.998 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' B' B ' 40' ' ' ILE . . . . . 0.69 HG13 HH21 ' A' ' 9' ' ' ARG . 0.2 OUTLIER -151.21 157.15 5.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.573 1.17 . . . . 0.0 109.313 -179.972 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' B' B ' 41' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER 52.59 -84.52 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.48 1.113 . . . . 0.0 110.286 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' B' B ' 42' ' ' GLY . . . . . 0.538 ' N ' ' O ' ' B' ' 40' ' ' ILE . . . -161.06 26.45 0.28 Allowed Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.495 1.122 . . . . 0.0 111.01 -179.986 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' B' B ' 43' ' ' VAL . . . . . . . . . . . . . 1.0 OUTLIER -130.45 127.79 62.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.517 0.775 . . . . 0.0 109.255 -179.992 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' B' B ' 44' ' ' LEU . . . . . . . . . . . . . 2.4 tp -100.3 112.48 24.81 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.465 1.103 . . . . 0.0 109.339 179.959 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' B' B ' 45' ' ' VAL . . . . . . . . . . . . . 2.1 t -99.37 84.61 1.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.492 1.12 . . . . 0.0 109.268 -179.955 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' B' B ' 46' ' ' ARG . . . . . 0.611 HH21 HH21 ' B' ' 48' ' ' ARG . 0.5 OUTLIER -110.92 152.25 26.97 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.478 1.111 . . . . 0.0 110.315 179.986 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' B' B ' 47' ' ' TYR . . . . . 0.418 ' N ' ' CG ' ' B' ' 46' ' ' ARG . 3.4 t80 -139.59 142.95 37.08 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.482 1.114 . . . . 0.0 111.018 -179.976 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' B' B ' 48' ' ' ARG . . . . . 0.611 HH21 HH21 ' B' ' 46' ' ' ARG . 0.0 OUTLIER -150.04 85.68 1.41 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.513 1.133 . . . . 0.0 110.281 179.999 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' B' B ' 49' ' ' ARG . . . . . 0.586 ' NE ' ' HA ' ' B' ' 49' ' ' ARG . 0.0 OUTLIER -170.51 -157.89 0.15 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.46 1.1 . . . . 0.0 110.349 -179.989 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' B' B ' 50' ' ' CYS . . . . . 0.495 ' N ' ' HD3' ' B' ' 49' ' ' ARG . 1.6 m -151.49 -168.13 3.0 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.511 1.132 . . . . 0.0 108.328 179.99 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' B' B ' 51' ' ' TRP . . . . . . . . . . . . . 4.6 t90 . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.489 1.118 . . . . 0.0 108.036 179.962 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . 0.515 ' N ' ' CD ' ' A' ' 1' ' ' ARG . 7.3 mpt_? . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 110.279 -0.267 . . . . 0.0 110.279 . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' TRP . . . . . 0.641 ' CE3' ' N ' ' B' ' 31' ' ' ARG . 2.3 m95 -108.3 127.24 53.69 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.51 1.131 . . . . 0.0 107.964 -179.962 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . 0.56 ' HB2' ' CH2' ' B' ' 32' ' ' TRP . 10.2 m -134.15 175.92 9.05 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.484 1.115 . . . . 0.0 108.303 179.995 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . 0.668 HG22 ' HB3' ' A' ' 19' ' ' ARG . 0.9 OUTLIER -149.95 130.54 4.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.459 1.099 . . . . 0.0 109.302 179.993 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 1.8 m-85 -124.19 127.6 47.98 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.485 1.115 . . . . 0.0 110.972 179.977 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . 0.847 ' HB3' ' HB3' ' A' ' 17' ' ' TYR . . . -127.0 149.32 49.94 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.494 1.121 . . . . 0.0 109.337 179.942 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' TYR . . . . . 0.612 ' O ' ' HB1' ' B' ' 36' ' ' ALA . 7.1 t80 -148.89 116.18 6.13 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.48 1.113 . . . . 0.0 110.97 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . 0.979 HG13 ' HB3' ' B' ' 37' ' ' TYR . 11.8 t -118.19 133.87 63.62 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.522 1.139 . . . . 0.0 109.258 -179.972 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' ARG . . . . . 0.611 ' HB3' HG22 ' B' ' 38' ' ' VAL . 0.2 OUTLIER -147.77 118.32 7.47 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.522 1.139 . . . . 0.0 110.268 -179.996 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . 0.53 HG23 ' HB3' ' B' ' 39' ' ' ARG . 1.4 mt -150.01 153.49 10.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.484 1.115 . . . . 0.0 109.355 179.925 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 2.7 mpt_? 59.51 -82.9 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.495 1.122 . . . . 0.0 110.297 -179.977 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' GLY . . . . . 0.457 ' N ' ' O ' ' A' ' 10' ' ' ILE . . . -161.66 26.43 0.26 Allowed Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.493 1.121 . . . . 0.0 111.009 -179.997 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 96.4 t -122.4 154.59 27.31 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.481 0.753 . . . . 0.0 109.305 -179.988 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . 0.526 HD12 ' N ' ' A' ' 15' ' ' VAL . 1.0 OUTLIER -139.33 111.89 7.72 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.474 1.109 . . . . 0.0 109.32 -179.984 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 15' ' ' VAL . . . . . 0.526 ' N ' HD12 ' A' ' 14' ' ' LEU . 1.7 t -113.4 94.18 2.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.464 0 O-C-N 124.551 1.157 . . . . 0.0 109.274 -179.977 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . 0.56 ' HG2' ' CD2' ' A' ' 7' ' ' TYR . 15.3 mtp-105 -90.0 102.7 15.4 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.518 1.136 . . . . 0.0 110.281 -179.994 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . 0.847 ' HB3' ' HB3' ' A' ' 6' ' ' ALA . 4.5 t80 -89.81 157.17 18.04 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.536 1.148 . . . . 0.0 111.022 179.968 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 9.3 ptm180 -152.14 172.59 16.11 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.507 1.129 . . . . 0.0 110.264 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . 0.668 ' HB3' HG22 ' A' ' 4' ' ' VAL . 0.0 OUTLIER 179.57 152.73 0.43 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.521 1.138 . . . . 0.0 110.328 179.997 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 59.9 m -150.64 157.1 42.58 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.505 1.128 . . . . 0.0 108.291 179.983 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 21' ' ' TRP . . . . . 0.469 ' CZ2' ' CZ ' ' A' ' 19' ' ' ARG . 1.2 m-90 . . . . . 0 C--N 1.325 -0.477 0 N-CA-C 108.026 -1.101 . . . . 0.0 108.026 179.954 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 31' ' ' ARG . . . . . 0.641 ' N ' ' CE3' ' A' ' 2' ' ' TRP . 0.9 OUTLIER . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 110.279 -0.267 . . . . 0.0 110.279 . . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 32' ' ' TRP . . . . . 0.56 ' CH2' ' HB2' ' A' ' 3' ' ' CYS . 26.8 m95 -138.73 104.91 5.22 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.536 1.147 . . . . 0.0 107.936 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 33' ' ' CYS . . . . . . . . . . . . . 1.7 m -88.92 152.41 21.74 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.511 1.132 . . . . 0.0 108.3 179.976 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 34' ' ' VAL . . . . . 0.558 ' CG2' ' CE1' ' B' ' 47' ' ' TYR . 2.9 m -150.46 121.87 1.16 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.479 1.112 . . . . 0.0 109.333 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 35' ' ' TYR . . . . . 0.448 ' O ' ' HA ' ' A' ' 6' ' ' ALA . 3.6 t80 -145.23 115.66 7.6 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.496 1.123 . . . . 0.0 110.982 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 36' ' ' ALA . . . . . 0.612 ' HB1' ' O ' ' A' ' 7' ' ' TYR . . . -133.87 162.14 32.84 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.529 1.143 . . . . 0.0 109.322 179.991 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 37' ' ' TYR . . . . . 0.979 ' HB3' HG13 ' A' ' 8' ' ' VAL . 17.9 t80 -148.87 80.19 1.43 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.545 1.153 . . . . 0.0 110.995 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 38' ' ' VAL . . . . . 0.611 HG22 ' HB3' ' A' ' 9' ' ' ARG . 95.8 t -99.07 140.31 18.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.475 1.109 . . . . 0.0 109.32 179.999 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 39' ' ' ARG . . . . . 0.53 ' HB3' HG23 ' A' ' 10' ' ' ILE . 1.5 ttp180 -142.54 135.69 28.54 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.49 1.119 . . . . 0.0 110.301 -179.977 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 40' ' ' ILE . . . . . 0.549 ' CD1' ' NH2' ' A' ' 9' ' ' ARG . 0.2 OUTLIER -150.12 159.07 5.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.461 1.1 . . . . 0.0 109.306 -179.977 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' B' B ' 41' ' ' ARG . . . . . 0.424 ' N ' ' CG2' ' B' ' 40' ' ' ILE . 13.9 mmm180 54.38 -83.95 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.447 1.092 . . . . 0.0 110.291 179.987 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 42' ' ' GLY . . . . . 0.515 ' N ' ' O ' ' B' ' 40' ' ' ILE . . . -163.41 27.21 0.22 Allowed Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.486 1.116 . . . . 0.0 111.019 179.994 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 43' ' ' VAL . . . . . . . . . . . . . 0.9 OUTLIER -132.28 124.9 53.13 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.493 0.76 . . . . 0.0 109.329 -179.979 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 44' ' ' LEU . . . . . 0.802 HD11 ' HG2' ' B' ' 46' ' ' ARG . 2.9 tp -100.35 116.44 32.33 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.47 1.106 . . . . 0.0 109.293 -179.98 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 45' ' ' VAL . . . . . . . . . . . . . 2.6 t -99.66 102.55 13.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.514 1.134 . . . . 0.0 109.285 -179.996 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' B' B ' 46' ' ' ARG . . . . . 0.802 ' HG2' HD11 ' B' ' 44' ' ' LEU . 11.7 mtm180 -105.42 147.6 28.06 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.511 1.132 . . . . 0.0 110.259 -179.989 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 47' ' ' TYR . . . . . 0.558 ' CE1' ' CG2' ' B' ' 34' ' ' VAL . 2.2 t80 -139.79 135.75 33.36 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.467 1.104 . . . . 0.0 111.036 179.954 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 48' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -151.0 123.03 8.2 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.457 1.098 . . . . 0.0 110.324 -179.99 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 49' ' ' ARG . . . . . 0.564 ' CD ' ' N ' ' B' ' 50' ' ' CYS . 0.0 OUTLIER -178.13 149.98 0.57 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.476 1.11 . . . . 0.0 110.235 -179.995 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' B' B ' 50' ' ' CYS . . . . . 0.564 ' N ' ' CD ' ' B' ' 49' ' ' ARG . 51.7 m -139.17 136.32 34.95 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.507 1.129 . . . . 0.0 108.285 179.964 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' B' B ' 51' ' ' TRP . . . . . 0.557 ' CE2' ' NH2' ' B' ' 49' ' ' ARG . 3.7 m-90 . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.504 1.128 . . . . 0.0 108.011 179.995 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 8.3 mpt_? . . . . . 0 N--CA 1.454 -0.254 0 N-CA-C 110.282 -0.266 . . . . 0.0 110.282 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 2' ' ' TRP . . . . . 0.495 ' CB ' ' N ' ' B' ' 31' ' ' ARG . 3.6 m95 -137.09 145.87 44.43 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.529 1.143 . . . . 0.0 107.955 -179.986 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . 0.409 ' HA ' ' HA ' ' A' ' 20' ' ' CYS . 92.5 m -150.26 -173.67 4.51 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.53 1.144 . . . . 0.0 108.29 -179.971 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . 0.703 HG22 ' HB3' ' A' ' 19' ' ' ARG . 0.8 OUTLIER -142.8 132.76 22.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.476 1.11 . . . . 0.0 109.306 179.997 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 3.1 m-85 -123.69 126.07 45.91 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.496 1.123 . . . . 0.0 111.027 179.999 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . 0.847 ' HB3' ' HB3' ' A' ' 17' ' ' TYR . . . -127.44 148.38 50.29 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.514 1.134 . . . . 0.0 109.321 179.978 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 7' ' ' TYR . . . . . 0.621 ' O ' ' HB1' ' B' ' 36' ' ' ALA . 5.7 t80 -149.39 117.04 6.19 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.494 1.121 . . . . 0.0 110.991 179.997 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . 0.922 HG13 ' HB3' ' B' ' 37' ' ' TYR . 21.5 t -117.21 134.37 61.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.474 1.108 . . . . 0.0 109.259 -179.968 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 9' ' ' ARG . . . . . 0.712 ' HB3' HG22 ' B' ' 38' ' ' VAL . 0.2 OUTLIER -146.79 117.1 7.4 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.583 1.177 . . . . 0.0 110.278 -179.989 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . 0.584 HD11 ' CD1' ' B' ' 37' ' ' TYR . 1.5 mt -150.32 152.61 11.42 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.475 1.11 . . . . 0.0 109.284 179.979 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 2.8 mpt_? 58.34 -83.56 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.451 1.094 . . . . 0.0 110.322 -179.969 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 12' ' ' GLY . . . . . 0.467 ' N ' ' O ' ' A' ' 10' ' ' ILE . . . -160.43 25.72 0.29 Allowed Glycine 0 CA--C 1.531 1.056 0 O-C-N 124.476 1.11 . . . . 0.0 110.993 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 45.0 t -120.69 154.7 24.09 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.568 0.805 . . . . 0.0 109.307 179.977 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . 0.502 HD12 ' N ' ' A' ' 15' ' ' VAL . 1.2 tp -139.5 112.52 8.07 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.533 1.146 . . . . 0.0 109.26 -179.974 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 15' ' ' VAL . . . . . 0.502 ' N ' HD12 ' A' ' 14' ' ' LEU . 1.7 t -112.66 94.01 2.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.496 1.122 . . . . 0.0 109.326 -180.0 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . 0.57 ' HG2' ' CD2' ' A' ' 7' ' ' TYR . 1.0 OUTLIER -91.19 100.14 13.02 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.504 1.127 . . . . 0.0 110.339 179.993 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . 0.847 ' HB3' ' HB3' ' A' ' 6' ' ' ALA . 4.1 t80 -89.91 158.55 17.37 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.479 1.112 . . . . 0.0 110.987 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 1.7 ptm180 -151.67 175.79 12.02 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.454 1.096 . . . . 0.0 110.322 179.977 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . 0.703 ' HB3' HG22 ' A' ' 4' ' ' VAL . 0.1 OUTLIER 179.78 158.71 0.72 Allowed 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.496 1.123 . . . . 0.0 110.309 -179.994 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 20' ' ' CYS . . . . . 0.409 ' HA ' ' HA ' ' A' ' 3' ' ' CYS . 10.6 m -146.03 158.59 43.87 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.527 1.142 . . . . 0.0 108.244 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 21' ' ' TRP . . . . . . . . . . . . . 3.0 t90 . . . . . 0 C--N 1.325 -0.485 0 O-C-N 124.503 1.127 . . . . 0.0 108.039 179.952 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' B' B ' 31' ' ' ARG . . . . . 0.501 ' CG ' ' O ' ' B' ' 51' ' ' TRP . 0.7 OUTLIER . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 110.295 -0.261 . . . . 0.0 110.295 . . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 32' ' ' TRP . . . . . . . . . . . . . 31.0 m95 -115.02 88.42 2.87 Favored 'General case' 0 C--N 1.326 -0.456 0 N-CA-C 107.986 -1.116 . . . . 0.0 107.986 179.967 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 33' ' ' CYS . . . . . . . . . . . . . 1.6 m -89.21 153.48 20.89 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.499 1.124 . . . . 0.0 108.276 179.994 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 34' ' ' VAL . . . . . 0.86 HG21 ' CZ ' ' B' ' 47' ' ' TYR . 16.8 m -150.14 119.5 0.98 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.526 1.141 . . . . 0.0 109.302 -179.998 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 35' ' ' TYR . . . . . 0.436 ' O ' ' HA ' ' A' ' 6' ' ' ALA . 5.0 t80 -142.75 114.28 7.96 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.505 1.128 . . . . 0.0 111.002 179.968 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 36' ' ' ALA . . . . . 0.621 ' HB1' ' O ' ' A' ' 7' ' ' TYR . . . -134.45 159.45 41.05 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.49 1.119 . . . . 0.0 109.302 179.979 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 37' ' ' TYR . . . . . 0.922 ' HB3' HG13 ' A' ' 8' ' ' VAL . 15.4 t80 -144.79 79.65 1.6 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.491 1.119 . . . . 0.0 111.031 179.998 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 38' ' ' VAL . . . . . 0.712 HG22 ' HB3' ' A' ' 9' ' ' ARG . 97.8 t -101.6 139.8 21.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.525 1.141 . . . . 0.0 109.29 -179.982 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 39' ' ' ARG . . . . . . . . . . . . . 6.4 ttp180 -133.39 133.43 42.39 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.533 1.146 . . . . 0.0 110.293 179.966 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 40' ' ' ILE . . . . . 0.536 ' O ' ' N ' ' B' ' 42' ' ' GLY . 3.0 mp -137.95 163.8 29.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.518 1.137 . . . . 0.0 109.306 -179.988 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 41' ' ' ARG . . . . . 0.469 ' N ' HG22 ' B' ' 40' ' ' ILE . 42.1 mmm-85 39.61 -92.04 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.48 1.113 . . . . 0.0 110.302 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 42' ' ' GLY . . . . . 0.536 ' N ' ' O ' ' B' ' 40' ' ' ILE . . . -151.02 36.69 0.88 Allowed Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.51 1.131 . . . . 0.0 110.975 179.983 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 43' ' ' VAL . . . . . . . . . . . . . 1.0 OUTLIER -139.31 126.23 24.57 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.52 0.777 . . . . 0.0 109.325 179.939 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 44' ' ' LEU . . . . . 0.604 HD11 ' HG2' ' B' ' 46' ' ' ARG . 2.5 tp -100.14 120.85 40.51 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.477 1.11 . . . . 0.0 109.283 -179.984 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 45' ' ' VAL . . . . . 0.41 ' N ' HD12 ' B' ' 44' ' ' LEU . 3.0 t -103.66 106.36 20.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.458 1.098 . . . . 0.0 109.335 179.961 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 46' ' ' ARG . . . . . 0.604 ' HG2' HD11 ' B' ' 44' ' ' LEU . 2.5 mtm180 -109.9 113.57 26.41 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.439 1.087 . . . . 0.0 110.274 -179.942 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 47' ' ' TYR . . . . . 0.86 ' CZ ' HG21 ' B' ' 34' ' ' VAL . 4.4 t80 -100.45 136.78 39.79 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.54 1.15 . . . . 0.0 111.011 -180.0 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 48' ' ' ARG . . . . . . . . . . . . . 2.9 ptt-85 -151.04 126.15 9.88 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.515 1.135 . . . . 0.0 110.32 179.993 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' B' B ' 49' ' ' ARG . . . . . 0.639 ' NH2' ' CZ2' ' B' ' 51' ' ' TRP . 0.0 OUTLIER -175.86 155.13 1.61 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.455 1.097 . . . . 0.0 110.307 -179.968 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' B' B ' 50' ' ' CYS . . . . . 0.425 ' N ' ' CD ' ' B' ' 49' ' ' ARG . 85.3 m -150.38 143.3 24.75 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.513 1.133 . . . . 0.0 108.329 179.987 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' B' B ' 51' ' ' TRP . . . . . 0.639 ' CZ2' ' NH2' ' B' ' 49' ' ' ARG . 0.5 OUTLIER . . . . . 0 C--N 1.325 -0.462 0 N-CA-C 107.983 -1.117 . . . . 0.0 107.983 -179.96 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . 0.456 ' C ' ' CE3' ' A' ' 2' ' ' TRP . 2.3 mmp_? . . . . . 0 N--CA 1.453 -0.285 0 N-CA-C 110.313 -0.254 . . . . 0.0 110.313 . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 2' ' ' TRP . . . . . 0.612 ' CE3' ' N ' ' B' ' 31' ' ' ARG . 1.7 m95 -103.92 124.45 49.0 Favored 'General case' 0 C--N 1.326 -0.446 0 N-CA-C 107.972 -1.121 . . . . 0.0 107.972 -179.955 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . 0.573 ' HB2' ' CH2' ' B' ' 32' ' ' TRP . 1.7 m -126.18 168.43 14.06 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.472 1.107 . . . . 0.0 108.295 180.0 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . 0.544 HG22 ' HB3' ' A' ' 19' ' ' ARG . 1.4 m -150.31 124.8 1.62 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.515 1.135 . . . . 0.0 109.273 -179.965 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 3.8 m-85 -121.63 138.0 54.51 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.467 1.104 . . . . 0.0 111.014 179.978 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . 0.906 ' HB3' ' HB3' ' A' ' 17' ' ' TYR . . . -131.45 144.38 51.13 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.519 1.137 . . . . 0.0 109.317 -179.978 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 7' ' ' TYR . . . . . 0.539 ' O ' ' HB1' ' B' ' 36' ' ' ALA . 0.6 OUTLIER -142.96 108.62 5.1 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.504 1.127 . . . . 0.0 111.012 179.999 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . 0.496 HG13 ' HB3' ' B' ' 37' ' ' TYR . 47.5 t -110.8 145.71 16.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.503 1.127 . . . . 0.0 109.282 -179.967 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 9' ' ' ARG . . . . . 0.902 ' HB3' HG22 ' B' ' 38' ' ' VAL . 9.6 ttt-85 -160.23 113.42 2.11 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.466 1.104 . . . . 0.0 110.282 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . 0.458 ' O ' ' N ' ' A' ' 12' ' ' GLY . 1.3 mt -143.63 151.65 16.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.53 1.144 . . . . 0.0 109.292 -179.973 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 2.1 mpt_? 57.5 -84.98 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.552 1.157 . . . . 0.0 110.297 -179.995 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 12' ' ' GLY . . . . . 0.458 ' N ' ' O ' ' A' ' 10' ' ' ILE . . . -161.56 26.08 0.26 Allowed Glycine 0 CA--C 1.53 0.987 0 O-C-N 124.476 1.11 . . . . 0.0 111.029 179.997 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 40.7 t -121.07 126.63 75.39 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.508 0.77 . . . . 0.0 109.276 -179.945 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . 0.666 HD11 ' CG ' ' A' ' 16' ' ' ARG . 0.4 OUTLIER -100.75 113.6 26.64 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.505 1.128 . . . . 0.0 109.318 179.977 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 15' ' ' VAL . . . . . 0.604 ' N ' HD12 ' A' ' 14' ' ' LEU . 2.8 t -119.99 92.54 2.17 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.481 1.113 . . . . 0.0 109.287 -179.96 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . 0.666 ' CG ' HD11 ' A' ' 14' ' ' LEU . 24.6 mtp180 -102.55 117.64 35.14 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.512 1.133 . . . . 0.0 110.258 -179.949 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . 0.906 ' HB3' ' HB3' ' A' ' 6' ' ' ALA . 4.2 t80 -97.92 158.16 15.69 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.556 1.16 . . . . 0.0 111.011 179.992 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 1.4 ptp180 -151.3 158.25 43.58 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.49 1.119 . . . . 0.0 110.29 -179.974 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . 0.544 ' HB3' HG22 ' A' ' 4' ' ' VAL . 0.0 OUTLIER 179.72 154.99 0.54 Allowed 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.494 1.121 . . . . 0.0 110.32 -179.988 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 94.0 m -150.31 158.02 43.7 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.447 1.092 . . . . 0.0 108.304 -179.974 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 21' ' ' TRP . . . . . 0.541 ' CZ3' ' HD2' ' A' ' 19' ' ' ARG . 1.6 m-90 . . . . . 0 C--N 1.324 -0.509 0 O-C-N 124.51 1.131 . . . . 0.0 108.002 179.997 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 31' ' ' ARG . . . . . 0.612 ' N ' ' CE3' ' A' ' 2' ' ' TRP . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 110.286 -0.264 . . . . 0.0 110.286 . . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 32' ' ' TRP . . . . . 0.573 ' CH2' ' HB2' ' A' ' 3' ' ' CYS . 29.5 m95 -135.4 102.91 5.3 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.52 1.137 . . . . 0.0 107.974 -179.975 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 33' ' ' CYS . . . . . 0.418 ' HA ' ' CB ' ' B' ' 50' ' ' CYS . 1.7 m -89.46 152.54 21.41 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.474 1.109 . . . . 0.0 108.337 179.962 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 34' ' ' VAL . . . . . 0.589 HG23 ' CE1' ' B' ' 47' ' ' TYR . 33.2 m -150.4 123.86 1.44 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.488 1.117 . . . . 0.0 109.264 -179.976 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 35' ' ' TYR . . . . . 0.452 ' O ' ' HA ' ' A' ' 6' ' ' ALA . 1.7 t80 -142.53 112.53 6.99 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.52 1.138 . . . . 0.0 111.008 179.96 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 36' ' ' ALA . . . . . 0.539 ' HB1' ' O ' ' A' ' 7' ' ' TYR . . . -134.98 151.83 51.19 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.459 1.1 . . . . 0.0 109.309 -179.989 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 37' ' ' TYR . . . . . 0.496 ' HB3' HG13 ' A' ' 8' ' ' VAL . 13.8 t80 -143.66 78.4 1.59 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.426 1.079 . . . . 0.0 110.989 -179.986 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 38' ' ' VAL . . . . . 0.902 HG22 ' HB3' ' A' ' 9' ' ' ARG . 95.3 t -102.36 137.59 29.75 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.52 1.137 . . . . 0.0 109.301 -179.99 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 39' ' ' ARG . . . . . . . . . . . . . 12.8 ttp180 -126.31 133.33 51.42 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.497 1.123 . . . . 0.0 110.308 -179.982 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 40' ' ' ILE . . . . . 0.547 ' O ' ' N ' ' B' ' 42' ' ' GLY . 2.6 mp -138.18 161.7 31.51 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.562 1.164 . . . . 0.0 109.308 179.954 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 41' ' ' ARG . . . . . 0.414 ' N ' HG22 ' B' ' 40' ' ' ILE . 0.5 OUTLIER 39.72 -91.25 0.01 OUTLIER 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.478 1.111 . . . . 0.0 110.284 179.993 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' B' B ' 42' ' ' GLY . . . . . 0.547 ' N ' ' O ' ' B' ' 40' ' ' ILE . . . -151.49 36.64 0.86 Allowed Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.532 1.145 . . . . 0.0 111.043 -179.995 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 43' ' ' VAL . . . . . . . . . . . . . 1.1 t -139.23 129.2 31.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.477 0.751 . . . . 0.0 109.293 -179.985 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 44' ' ' LEU . . . . . 0.574 HD11 ' HB2' ' B' ' 46' ' ' ARG . 2.3 tp -96.31 112.6 24.29 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.534 1.146 . . . . 0.0 109.305 179.955 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 45' ' ' VAL . . . . . . . . . . . . . 2.5 t -99.33 82.82 0.97 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.473 1.108 . . . . 0.0 109.295 179.983 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' B' B ' 46' ' ' ARG . . . . . 0.574 ' HB2' HD11 ' B' ' 44' ' ' LEU . 7.6 ttp180 -105.7 152.53 23.04 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.485 1.116 . . . . 0.0 110.288 -179.987 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 47' ' ' TYR . . . . . 0.589 ' CE1' HG23 ' B' ' 34' ' ' VAL . 6.6 t80 -139.65 141.55 37.04 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.512 1.132 . . . . 0.0 110.98 179.966 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 48' ' ' ARG . . . . . 0.54 HH21 ' NH2' ' B' ' 46' ' ' ARG . 0.0 OUTLIER -150.62 103.72 3.14 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.539 1.15 . . . . 0.0 110.297 -179.984 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' B' B ' 49' ' ' ARG . . . . . 0.413 ' HD2' ' N ' ' B' ' 50' ' ' CYS . 0.6 OUTLIER 179.77 167.26 1.2 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.492 1.12 . . . . 0.0 110.294 179.999 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' B' B ' 50' ' ' CYS . . . . . 0.424 ' HA ' ' O ' ' B' ' 32' ' ' TRP . 3.0 m -141.08 131.17 24.71 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.53 1.144 . . . . 0.0 108.31 -179.988 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' B' B ' 51' ' ' TRP . . . . . 0.488 ' C ' ' CE3' ' B' ' 51' ' ' TRP . 1.0 OUTLIER . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.545 1.153 . . . . 0.0 108.026 179.977 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 110.332 -0.248 . . . . 0.0 110.332 . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 2' ' ' TRP . . . . . 0.598 ' CD2' ' N ' ' B' ' 31' ' ' ARG . 3.8 m95 -108.86 129.29 55.4 Favored 'General case' 0 C--N 1.325 -0.466 0 N-CA-C 108.03 -1.1 . . . . 0.0 108.03 -179.998 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . 0.575 ' HB2' ' CZ2' ' B' ' 32' ' ' TRP . 1.8 m -129.55 171.65 12.37 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.501 1.126 . . . . 0.0 108.28 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . 0.584 HG22 ' HB3' ' A' ' 19' ' ' ARG . 1.7 m -150.05 121.83 1.25 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.476 1.11 . . . . 0.0 109.281 179.993 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 5' ' ' TYR . . . . . 0.403 ' O ' ' HA ' ' B' ' 34' ' ' VAL . 2.2 m-85 -115.49 130.53 56.91 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.483 1.115 . . . . 0.0 110.995 -179.99 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . 0.779 ' HB3' ' HB3' ' A' ' 17' ' ' TYR . . . -125.87 144.61 50.59 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.519 1.137 . . . . 0.0 109.331 -179.986 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 7' ' ' TYR . . . . . 0.572 ' O ' ' HB1' ' B' ' 36' ' ' ALA . 12.2 t80 -139.07 112.53 8.23 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.534 1.146 . . . . 0.0 111.013 -179.951 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . 0.473 HG13 ' HB3' ' B' ' 37' ' ' TYR . 91.6 t -109.01 140.28 28.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.467 1.105 . . . . 0.0 109.287 -179.944 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 9' ' ' ARG . . . . . 0.908 ' HB3' HG22 ' B' ' 38' ' ' VAL . 0.2 OUTLIER -151.31 110.54 3.93 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.499 1.125 . . . . 0.0 110.274 179.979 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . 0.456 ' O ' ' N ' ' A' ' 12' ' ' GLY . 1.2 mt -141.65 151.26 19.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.482 1.114 . . . . 0.0 109.307 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 3.7 mpt_? 57.55 -84.89 0.02 OUTLIER 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.463 1.102 . . . . 0.0 110.261 179.94 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 12' ' ' GLY . . . . . 0.456 ' N ' ' O ' ' A' ' 10' ' ' ILE . . . -162.38 26.47 0.24 Allowed Glycine 0 CA--C 1.529 0.945 0 O-C-N 124.472 1.108 . . . . 0.0 111.055 -179.997 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 40.3 t -123.7 126.33 72.66 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.466 0.745 . . . . 0.0 109.322 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . 0.563 HD12 ' N ' ' A' ' 15' ' ' VAL . 0.6 OUTLIER -101.1 112.59 25.1 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.504 1.128 . . . . 0.0 109.32 -179.988 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 15' ' ' VAL . . . . . 0.563 ' N ' HD12 ' A' ' 14' ' ' LEU . 1.9 t -113.17 92.96 2.26 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.469 0 O-C-N 124.507 1.129 . . . . 0.0 109.267 -179.944 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . 0.625 ' NH2' HH21 ' A' ' 18' ' ' ARG . 5.5 mtm105 -93.92 110.54 22.2 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.458 1.099 . . . . 0.0 110.249 -179.98 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . 0.779 ' HB3' ' HB3' ' A' ' 6' ' ' ALA . 3.8 t80 -96.1 159.15 15.11 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.534 1.146 . . . . 0.0 111.011 179.975 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . 0.625 HH21 ' NH2' ' A' ' 16' ' ' ARG . 0.1 OUTLIER -151.16 165.86 32.61 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.463 1.102 . . . . 0.0 110.293 179.99 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . 0.584 ' HB3' HG22 ' A' ' 4' ' ' VAL . 0.1 OUTLIER 179.7 155.77 0.57 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.479 1.112 . . . . 0.0 110.306 179.979 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 74.2 m -150.19 165.95 31.35 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.486 1.116 . . . . 0.0 108.318 179.975 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 21' ' ' TRP . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.494 1.122 . . . . 0.0 108.024 179.968 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 31' ' ' ARG . . . . . 0.598 ' N ' ' CD2' ' A' ' 2' ' ' TRP . 7.3 mmt180 . . . . . 0 N--CA 1.452 -0.342 0 N-CA-C 110.343 -0.243 . . . . 0.0 110.343 . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 32' ' ' TRP . . . . . 0.575 ' CZ2' ' HB2' ' A' ' 3' ' ' CYS . 27.0 m95 -140.75 102.15 4.23 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.54 1.15 . . . . 0.0 108.007 179.997 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 33' ' ' CYS . . . . . . . . . . . . . 1.7 m -89.03 155.7 19.31 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.498 1.124 . . . . 0.0 108.298 179.974 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 34' ' ' VAL . . . . . 0.682 HG21 ' CE2' ' B' ' 47' ' ' TYR . 13.3 m -150.54 121.33 1.08 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.468 0 O-C-N 124.44 1.087 . . . . 0.0 109.337 179.977 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 35' ' ' TYR . . . . . 0.48 ' O ' ' HB1' ' A' ' 6' ' ' ALA . 13.6 t80 -138.68 113.87 9.46 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.469 1.105 . . . . 0.0 111.048 179.992 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 36' ' ' ALA . . . . . 0.572 ' HB1' ' O ' ' A' ' 7' ' ' TYR . . . -130.12 150.75 51.24 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.469 1.105 . . . . 0.0 109.347 179.982 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 37' ' ' TYR . . . . . 0.579 ' OH ' HD22 ' B' ' 44' ' ' LEU . 25.4 t80 -135.91 82.8 1.97 Allowed 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.475 1.11 . . . . 0.0 110.96 -179.993 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 38' ' ' VAL . . . . . 0.908 HG22 ' HB3' ' A' ' 9' ' ' ARG . 94.2 t -102.62 140.26 21.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.453 1.096 . . . . 0.0 109.324 179.954 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 39' ' ' ARG . . . . . . . . . . . . . 1.3 ttp180 -136.22 136.92 40.31 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.561 1.163 . . . . 0.0 110.268 -179.997 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 40' ' ' ILE . . . . . 0.534 ' O ' ' N ' ' B' ' 42' ' ' GLY . 0.6 OUTLIER -146.43 155.59 12.02 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.469 1.106 . . . . 0.0 109.294 -179.992 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' B' B ' 41' ' ' ARG . . . . . . . . . . . . . 15.3 mmm-85 51.22 -85.98 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.496 1.123 . . . . 0.0 110.33 -179.969 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 42' ' ' GLY . . . . . 0.534 ' N ' ' O ' ' B' ' 40' ' ' ILE . . . -159.48 29.6 0.4 Allowed Glycine 0 CA--C 1.53 1.014 0 O-C-N 124.441 1.088 . . . . 0.0 110.976 -179.999 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 43' ' ' VAL . . . . . . . . . . . . . 1.0 OUTLIER -132.43 125.76 54.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.503 0.766 . . . . 0.0 109.284 179.993 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 44' ' ' LEU . . . . . 0.73 HD11 ' HG2' ' B' ' 46' ' ' ARG . 2.2 tp -100.27 117.7 35.02 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.534 1.146 . . . . 0.0 109.311 -179.986 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 45' ' ' VAL . . . . . . . . . . . . . 2.7 t -101.63 105.83 18.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.496 1.123 . . . . 0.0 109.298 -179.971 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' B' B ' 46' ' ' ARG . . . . . 0.73 ' HG2' HD11 ' B' ' 44' ' ' LEU . 1.7 mtm105 -108.16 115.49 30.21 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.532 1.145 . . . . 0.0 110.306 -179.985 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 47' ' ' TYR . . . . . 0.682 ' CE2' HG21 ' B' ' 34' ' ' VAL . 6.7 t80 -100.12 136.19 40.4 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.492 1.12 . . . . 0.0 110.994 -179.994 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 48' ' ' ARG . . . . . 0.42 ' CD ' ' O ' ' B' ' 48' ' ' ARG . 0.0 OUTLIER -149.96 119.44 6.92 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.456 1.098 . . . . 0.0 110.285 -179.99 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' B' B ' 49' ' ' ARG . . . . . 0.563 ' CD ' ' N ' ' B' ' 50' ' ' CYS . 0.0 OUTLIER -164.68 150.56 10.3 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.461 1.101 . . . . 0.0 110.324 179.997 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' B' B ' 50' ' ' CYS . . . . . 0.563 ' N ' ' CD ' ' B' ' 49' ' ' ARG . 58.7 m -144.48 136.55 26.16 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.486 1.116 . . . . 0.0 108.292 -179.987 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' B' B ' 51' ' ' TRP . . . . . 0.436 ' O ' ' CE3' ' B' ' 51' ' ' TRP . 2.2 t90 . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.514 1.134 . . . . 0.0 108.003 179.965 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . 0.459 ' C ' ' CE3' ' A' ' 2' ' ' TRP . 8.4 mpt_? . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 110.29 -0.263 . . . . 0.0 110.29 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 2' ' ' TRP . . . . . 0.488 ' N ' ' CE3' ' A' ' 2' ' ' TRP . 0.8 OUTLIER -89.95 133.08 34.99 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.494 1.121 . . . . 0.0 107.981 179.988 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . 0.57 ' HB2' ' CZ2' ' B' ' 32' ' ' TRP . 1.7 m -106.44 168.44 9.16 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.562 1.163 . . . . 0.0 108.27 -179.996 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . 0.508 ' O ' ' CG2' ' A' ' 4' ' ' VAL . 0.9 OUTLIER -147.37 115.09 1.07 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.491 1.12 . . . . 0.0 109.327 179.956 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 5' ' ' TYR . . . . . 0.412 ' O ' ' HA ' ' B' ' 34' ' ' VAL . 3.1 m-30 -99.27 118.09 35.18 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.509 1.131 . . . . 0.0 111.0 -179.978 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . 0.682 ' HB3' ' HB3' ' A' ' 17' ' ' TYR . . . -116.46 146.79 42.29 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.497 1.123 . . . . 0.0 109.294 -179.999 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 7' ' ' TYR . . . . . 0.57 ' CD2' ' HG2' ' A' ' 16' ' ' ARG . 25.0 t80 -148.03 105.73 3.69 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.497 1.123 . . . . 0.0 111.008 179.975 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . 0.518 HG13 ' HB3' ' B' ' 37' ' ' TYR . 92.4 t -104.6 143.86 15.47 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.517 0 O-C-N 124.554 1.159 . . . . 0.0 109.29 179.995 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 9' ' ' ARG . . . . . 0.765 ' HB3' HG22 ' B' ' 38' ' ' VAL . 0.1 OUTLIER -155.74 107.69 2.6 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.524 1.14 . . . . 0.0 110.264 -179.947 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . 0.461 ' O ' ' N ' ' A' ' 12' ' ' GLY . 0.9 OUTLIER -137.08 149.36 26.15 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.514 1.134 . . . . 0.0 109.263 -179.998 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 2.8 mpt_? 58.65 -83.62 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.507 1.13 . . . . 0.0 110.294 179.951 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 12' ' ' GLY . . . . . 0.461 ' N ' ' O ' ' A' ' 10' ' ' ILE . . . -162.26 26.62 0.24 Allowed Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.527 1.142 . . . . 0.0 110.981 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 38.3 t -121.32 123.34 69.56 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.503 0.767 . . . . 0.0 109.309 179.955 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . 0.603 HD12 ' N ' ' A' ' 15' ' ' VAL . 0.4 OUTLIER -101.37 113.73 27.08 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.484 1.115 . . . . 0.0 109.322 -179.991 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 15' ' ' VAL . . . . . 0.603 ' N ' HD12 ' A' ' 14' ' ' LEU . 3.2 t -114.86 91.3 1.73 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.505 1.128 . . . . 0.0 109.346 179.959 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . 0.57 ' HG2' ' CD2' ' A' ' 7' ' ' TYR . 55.9 mtm-85 -94.53 117.3 29.91 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.509 1.131 . . . . 0.0 110.273 -179.983 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . 0.682 ' HB3' ' HB3' ' A' ' 6' ' ' ALA . 4.4 t80 -111.04 157.51 19.88 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.464 1.103 . . . . 0.0 111.034 179.919 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -152.91 87.15 1.27 Allowed 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.448 1.093 . . . . 0.0 110.292 179.974 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -93.54 152.25 19.16 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.479 1.112 . . . . 0.0 110.279 -179.997 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 74.2 m -151.08 140.5 21.46 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.478 1.111 . . . . 0.0 108.283 179.968 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 21' ' ' TRP . . . . . 0.408 ' CZ3' ' CD1' ' A' ' 2' ' ' TRP . 10.1 p-90 . . . . . 0 C--N 1.326 -0.448 0 O-C-N 124.479 1.112 . . . . 0.0 108.004 179.982 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 31' ' ' ARG . . . . . . . . . . . . . 1.7 tpp180 . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 110.26 -0.274 . . . . 0.0 110.26 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' B' B ' 32' ' ' TRP . . . . . 0.57 ' CZ2' ' HB2' ' A' ' 3' ' ' CYS . 19.8 m95 -146.62 99.96 3.28 Favored 'General case' 0 C--N 1.325 -0.464 0 N-CA-C 107.963 -1.125 . . . . 0.0 107.963 -179.972 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 33' ' ' CYS . . . . . 0.412 ' O ' ' HA ' ' A' ' 4' ' ' VAL . 1.7 m -89.42 161.82 16.09 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.488 1.118 . . . . 0.0 108.306 179.957 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 34' ' ' VAL . . . . . 0.842 HG21 ' CZ ' ' B' ' 47' ' ' TYR . 21.9 m -150.35 119.25 0.92 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.545 1.153 . . . . 0.0 109.282 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 35' ' ' TYR . . . . . 0.441 ' O ' ' HA ' ' A' ' 6' ' ' ALA . 2.4 t80 -132.03 109.29 9.92 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.493 1.121 . . . . 0.0 110.971 -179.975 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 36' ' ' ALA . . . . . 0.566 ' HB1' ' O ' ' A' ' 7' ' ' TYR . . . -126.42 145.73 50.35 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.546 1.153 . . . . 0.0 109.319 -179.978 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 37' ' ' TYR . . . . . 0.557 ' OH ' HD22 ' B' ' 44' ' ' LEU . 20.7 t80 -131.96 80.59 1.92 Allowed 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.497 1.123 . . . . 0.0 110.985 -179.99 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 38' ' ' VAL . . . . . 0.765 HG22 ' HB3' ' A' ' 9' ' ' ARG . 94.5 t -98.18 140.89 17.12 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.514 1.134 . . . . 0.0 109.289 179.977 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 39' ' ' ARG . . . . . 0.435 ' HB3' HG23 ' A' ' 10' ' ' ILE . 1.1 ttp180 -141.12 136.01 31.48 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.522 1.139 . . . . 0.0 110.299 179.954 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 40' ' ' ILE . . . . . 0.525 ' O ' ' N ' ' B' ' 42' ' ' GLY . 0.5 OUTLIER -149.8 156.72 6.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.499 1.125 . . . . 0.0 109.301 179.956 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' B' B ' 41' ' ' ARG . . . . . . . . . . . . . 18.3 mmm180 54.72 -83.32 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.497 1.123 . . . . 0.0 110.294 179.995 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 42' ' ' GLY . . . . . 0.525 ' N ' ' O ' ' B' ' 40' ' ' ILE . . . -164.08 27.69 0.21 Allowed Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.502 1.126 . . . . 0.0 111.006 179.997 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 43' ' ' VAL . . . . . . . . . . . . . 1.0 OUTLIER -131.53 127.22 59.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.519 0.776 . . . . 0.0 109.331 179.956 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 44' ' ' LEU . . . . . 0.668 HD11 ' HG2' ' B' ' 46' ' ' ARG . 2.4 tp -100.22 116.85 33.17 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.518 1.136 . . . . 0.0 109.252 -179.915 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 45' ' ' VAL . . . . . . . . . . . . . 2.4 t -101.6 104.21 16.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.502 1.126 . . . . 0.0 109.308 179.973 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' B' B ' 46' ' ' ARG . . . . . 0.668 ' HG2' HD11 ' B' ' 44' ' ' LEU . 25.5 mtm180 -103.87 118.04 35.75 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.481 1.113 . . . . 0.0 110.294 -179.985 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 47' ' ' TYR . . . . . 0.842 ' CZ ' HG21 ' B' ' 34' ' ' VAL . 5.0 t80 -97.15 136.97 36.9 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.463 1.102 . . . . 0.0 111.059 179.996 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 48' ' ' ARG . . . . . 0.476 ' C ' ' CD ' ' B' ' 48' ' ' ARG . 1.0 OUTLIER -150.34 113.32 4.81 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.49 1.119 . . . . 0.0 110.287 -179.955 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' B' B ' 49' ' ' ARG . . . . . 0.573 ' CD ' ' N ' ' B' ' 50' ' ' CYS . 0.0 OUTLIER -154.56 150.43 27.74 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.487 1.117 . . . . 0.0 110.309 179.981 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' B' B ' 50' ' ' CYS . . . . . 0.573 ' N ' ' CD ' ' B' ' 49' ' ' ARG . 56.5 m -148.95 137.27 20.97 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.461 1.101 . . . . 0.0 108.295 -179.954 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' B' B ' 51' ' ' TRP . . . . . . . . . . . . . 4.6 t90 . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.473 1.108 . . . . 0.0 108.039 179.933 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . 0.483 ' O ' ' CE3' ' A' ' 2' ' ' TRP . 1.3 mmt-85 . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 110.283 -0.266 . . . . 0.0 110.283 . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 2' ' ' TRP . . . . . 0.657 ' CE3' ' N ' ' B' ' 31' ' ' ARG . 5.6 m95 -116.44 121.49 42.02 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.508 1.13 . . . . 0.0 107.969 -179.979 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . 0.563 ' HB2' ' CH2' ' B' ' 32' ' ' TRP . 11.4 m -134.88 175.52 9.49 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.53 1.144 . . . . 0.0 108.315 179.973 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . 0.659 HG22 ' HB3' ' A' ' 19' ' ' ARG . 0.9 OUTLIER -149.18 129.4 4.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.481 1.113 . . . . 0.0 109.294 179.956 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 1.8 m-85 -123.48 130.61 52.95 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.452 1.095 . . . . 0.0 110.989 -179.978 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . 0.715 ' HB3' ' HB3' ' A' ' 17' ' ' TYR . . . -126.89 144.93 50.85 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.489 1.118 . . . . 0.0 109.311 180.0 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 7' ' ' TYR . . . . . 0.834 ' CE2' HG21 ' B' ' 38' ' ' VAL . 27.8 t80 -137.24 97.54 3.51 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.51 1.131 . . . . 0.0 110.968 -179.939 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 98.3 t -100.61 140.67 18.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.455 1.097 . . . . 0.0 109.32 179.96 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 9' ' ' ARG . . . . . 0.808 ' HB3' HG22 ' B' ' 38' ' ' VAL . 5.1 ttt-85 -153.97 114.15 3.91 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.489 1.118 . . . . 0.0 110.299 -179.994 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . 0.447 ' O ' ' N ' ' A' ' 12' ' ' GLY . 1.3 mt -144.05 152.73 15.73 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.456 0 O-C-N 124.464 1.103 . . . . 0.0 109.261 -179.957 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 1.9 mpt_? 58.2 -84.51 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.517 1.136 . . . . 0.0 110.3 179.977 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 12' ' ' GLY . . . . . 0.447 ' N ' ' O ' ' A' ' 10' ' ' ILE . . . -163.57 27.17 0.22 Allowed Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.493 1.121 . . . . 0.0 111.027 179.987 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 41.5 t -125.64 128.49 72.36 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.489 0.758 . . . . 0.0 109.301 179.979 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . 0.587 HD12 ' N ' ' A' ' 15' ' ' VAL . 0.7 OUTLIER -100.66 113.51 26.43 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.469 1.105 . . . . 0.0 109.292 -179.978 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 15' ' ' VAL . . . . . 0.587 ' N ' HD12 ' A' ' 14' ' ' LEU . 1.6 t -112.01 92.91 2.23 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.442 1.089 . . . . 0.0 109.336 179.98 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . 0.585 ' HG3' HD11 ' A' ' 14' ' ' LEU . 37.4 mtp85 -96.07 109.99 22.31 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.513 1.133 . . . . 0.0 110.358 179.988 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . 0.715 ' HB3' ' HB3' ' A' ' 6' ' ' ALA . 4.2 t80 -97.08 159.44 14.91 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.489 1.118 . . . . 0.0 110.957 -179.956 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 12.5 ptt180 -151.97 173.26 15.07 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.485 1.116 . . . . 0.0 110.251 -179.998 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . 0.659 ' HB3' HG22 ' A' ' 4' ' ' VAL . 0.0 OUTLIER 179.56 152.51 0.42 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.524 1.14 . . . . 0.0 110.302 179.954 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 69.7 m -150.61 159.97 44.14 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.517 1.136 . . . . 0.0 108.301 -179.967 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 21' ' ' TRP . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 C--N 1.326 -0.45 0 N-CA-C 108.01 -1.108 . . . . 0.0 108.01 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 31' ' ' ARG . . . . . 0.657 ' N ' ' CE3' ' A' ' 2' ' ' TRP . 1.0 OUTLIER . . . . . 0 N--CA 1.453 -0.28 0 N-CA-C 110.324 -0.25 . . . . 0.0 110.324 . . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 32' ' ' TRP . . . . . 0.563 ' CH2' ' HB2' ' A' ' 3' ' ' CYS . 27.7 m95 -131.06 105.28 7.61 Favored 'General case' 0 C--N 1.325 -0.485 0 N-CA-C 107.954 -1.128 . . . . 0.0 107.954 -179.931 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 33' ' ' CYS . . . . . 0.4 ' C ' HG13 ' B' ' 34' ' ' VAL . 1.7 m -89.93 153.83 20.32 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.51 1.131 . . . . 0.0 108.259 179.991 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 34' ' ' VAL . . . . . 0.479 HG21 ' CZ ' ' B' ' 47' ' ' TYR . 11.2 m -150.59 122.69 1.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.491 1.119 . . . . 0.0 109.325 179.979 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 35' ' ' TYR . . . . . 0.451 ' O ' ' HA ' ' A' ' 6' ' ' ALA . 4.7 t80 -144.25 116.19 8.32 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.485 1.116 . . . . 0.0 110.972 -179.977 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 36' ' ' ALA . . . . . 0.496 ' HB1' ' O ' ' A' ' 7' ' ' TYR . . . -132.42 144.17 50.32 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.552 1.157 . . . . 0.0 109.297 179.958 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 37' ' ' TYR . . . . . 0.546 ' OH ' HD22 ' B' ' 44' ' ' LEU . 23.5 t80 -133.7 82.0 1.96 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.438 1.086 . . . . 0.0 110.989 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 38' ' ' VAL . . . . . 0.834 HG21 ' CE2' ' A' ' 7' ' ' TYR . 93.8 t -101.43 142.2 16.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.52 1.137 . . . . 0.0 109.285 -179.997 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 39' ' ' ARG . . . . . . . . . . . . . 1.5 ttp180 -137.55 137.71 38.87 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.464 1.102 . . . . 0.0 110.314 -179.998 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 40' ' ' ILE . . . . . 0.539 ' O ' ' N ' ' B' ' 42' ' ' GLY . 0.6 OUTLIER -150.28 155.12 7.99 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.538 1.149 . . . . 0.0 109.311 -179.99 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' B' B ' 41' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER 53.43 -83.78 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.503 1.127 . . . . 0.0 110.31 -179.984 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 42' ' ' GLY . . . . . 0.539 ' N ' ' O ' ' B' ' 40' ' ' ILE . . . -162.19 27.41 0.26 Allowed Glycine 0 CA--C 1.529 0.952 0 O-C-N 124.498 1.123 . . . . 0.0 111.035 179.986 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 43' ' ' VAL . . . . . . . . . . . . . 1.0 OUTLIER -131.66 128.9 61.06 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.443 0.731 . . . . 0.0 109.302 -179.97 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 44' ' ' LEU . . . . . 0.546 HD22 ' OH ' ' B' ' 37' ' ' TYR . 2.6 tp -100.03 113.19 25.61 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.472 1.107 . . . . 0.0 109.306 179.992 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 45' ' ' VAL . . . . . . . . . . . . . 2.2 t -89.91 96.94 6.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.527 1.142 . . . . 0.0 109.299 -179.98 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' B' B ' 46' ' ' ARG . . . . . 0.479 ' HG3' HD11 ' B' ' 44' ' ' LEU . 30.3 mtm180 -98.11 141.79 30.61 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.542 1.151 . . . . 0.0 110.277 -179.972 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 47' ' ' TYR . . . . . 0.479 ' CZ ' HG21 ' B' ' 34' ' ' VAL . 4.6 t80 -139.78 135.84 33.47 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.536 1.147 . . . . 0.0 110.989 -179.995 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 48' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -150.3 134.81 17.33 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.476 1.11 . . . . 0.0 110.261 -180.0 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 49' ' ' ARG . . . . . 0.563 ' CD ' ' N ' ' B' ' 50' ' ' CYS . 0.0 OUTLIER -175.35 149.53 1.04 Allowed 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.476 1.11 . . . . 0.0 110.296 -179.997 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' B' B ' 50' ' ' CYS . . . . . 0.563 ' N ' ' CD ' ' B' ' 49' ' ' ARG . 64.1 m -150.36 138.55 20.3 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.485 1.115 . . . . 0.0 108.282 -179.966 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' B' B ' 51' ' ' TRP . . . . . 0.596 ' O ' ' CE3' ' B' ' 51' ' ' TRP . 5.6 t90 . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.554 1.159 . . . . 0.0 108.022 179.98 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . 0.547 ' O ' ' CE3' ' A' ' 2' ' ' TRP . 4.0 tpm_? . . . . . 0 N--CA 1.453 -0.289 0 N-CA-C 110.281 -0.266 . . . . 0.0 110.281 . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 2' ' ' TRP . . . . . 0.763 ' CD1' ' CZ3' ' A' ' 21' ' ' TRP . 5.8 m95 -121.06 128.53 52.71 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.571 1.169 . . . . 0.0 107.948 -179.964 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . 0.573 ' HB2' ' CH2' ' B' ' 32' ' ' TRP . 1.7 m -148.78 158.36 44.1 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.489 1.118 . . . . 0.0 108.28 179.96 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . 0.567 HG22 ' HB3' ' A' ' 19' ' ' ARG . 2.2 m -145.1 122.79 4.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.529 1.143 . . . . 0.0 109.291 -179.987 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 8.8 m-85 -113.88 142.18 46.42 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.513 1.133 . . . . 0.0 111.027 179.931 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . 0.951 ' HB3' ' HB3' ' A' ' 17' ' ' TYR . . . -136.94 141.05 42.64 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.456 1.098 . . . . 0.0 109.331 -179.966 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 7' ' ' TYR . . . . . 0.608 ' HE1' HD13 ' A' ' 14' ' ' LEU . 1.2 t80 -140.79 93.77 2.64 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.493 1.121 . . . . 0.0 110.974 -179.966 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . 0.885 HG13 ' HB3' ' B' ' 37' ' ' TYR . 2.4 t -99.7 125.2 53.38 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.475 1.109 . . . . 0.0 109.289 179.996 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 9' ' ' ARG . . . . . 0.438 ' C ' ' CG1' ' A' ' 10' ' ' ILE . 40.3 ttt-85 -141.28 128.27 20.68 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.481 1.113 . . . . 0.0 110.313 -179.977 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . 0.462 ' O ' ' N ' ' A' ' 12' ' ' GLY . 1.4 mt -150.53 153.04 10.89 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.488 1.118 . . . . 0.0 109.338 -179.991 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 9.1 mmt180 53.55 -88.63 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.463 1.102 . . . . 0.0 110.312 -179.946 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 12' ' ' GLY . . . . . 0.462 ' N ' ' O ' ' A' ' 10' ' ' ILE . . . -154.89 21.82 0.6 Allowed Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.445 1.091 . . . . 0.0 111.026 -179.975 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 38.8 t -112.13 123.89 68.32 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.443 0 O-C-N 124.498 0.763 . . . . 0.0 109.267 -179.972 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . 0.86 HD11 ' CG ' ' A' ' 16' ' ' ARG . 0.3 OUTLIER -101.11 117.86 35.84 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.507 1.129 . . . . 0.0 109.314 179.979 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 15' ' ' VAL . . . . . 0.824 ' N ' HD12 ' A' ' 14' ' ' LEU . 2.8 t -129.37 98.94 4.31 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.506 0 O-C-N 124.457 1.098 . . . . 0.0 109.318 179.978 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . 0.86 ' CG ' HD11 ' A' ' 14' ' ' LEU . 26.7 mtp180 -104.94 121.61 44.08 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.54 1.15 . . . . 0.0 110.353 179.985 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . 0.951 ' HB3' ' HB3' ' A' ' 6' ' ' ALA . 4.2 t80 -102.62 156.4 17.65 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.486 1.116 . . . . 0.0 111.007 -179.948 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -151.46 162.0 41.71 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.503 1.127 . . . . 0.0 110.306 179.981 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . 0.567 ' HB3' HG22 ' A' ' 4' ' ' VAL . 0.0 OUTLIER 179.88 152.92 0.47 Allowed 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.503 1.127 . . . . 0.0 110.326 -179.995 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 99.1 m -150.29 157.61 43.26 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.527 1.142 . . . . 0.0 108.301 -179.953 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 21' ' ' TRP . . . . . 0.763 ' CZ3' ' CD1' ' A' ' 2' ' ' TRP . 2.6 t90 . . . . . 0 C--N 1.325 -0.492 0 O-C-N 124.512 1.133 . . . . 0.0 108.004 -179.951 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 31' ' ' ARG . . . . . 0.6 ' N ' ' CD2' ' A' ' 2' ' ' TRP . 0.7 OUTLIER . . . . . 0 N--CA 1.453 -0.308 0 N-CA-C 110.268 -0.271 . . . . 0.0 110.268 . . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 32' ' ' TRP . . . . . 0.573 ' CH2' ' HB2' ' A' ' 3' ' ' CYS . 31.9 m95 -130.26 152.97 49.1 Favored 'General case' 0 C--N 1.325 -0.478 0 N-CA-C 107.962 -1.125 . . . . 0.0 107.962 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 33' ' ' CYS . . . . . 0.465 ' HB2' ' CG1' ' A' ' 4' ' ' VAL . 1.6 m -148.84 152.68 36.9 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.525 1.14 . . . . 0.0 108.341 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 34' ' ' VAL . . . . . 0.907 HG21 ' CE2' ' B' ' 47' ' ' TYR . 3.2 m -150.67 120.6 0.97 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.507 1.129 . . . . 0.0 109.289 -179.966 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 35' ' ' TYR . . . . . 0.453 ' O ' ' HA ' ' A' ' 6' ' ' ALA . 3.8 t80 -141.1 106.25 4.99 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.53 1.144 . . . . 0.0 111.036 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 36' ' ' ALA . . . . . . . . . . . . . . . -127.61 156.11 42.81 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.533 1.146 . . . . 0.0 109.319 -179.971 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 37' ' ' TYR . . . . . 0.885 ' HB3' HG13 ' A' ' 8' ' ' VAL . 7.1 t80 -150.03 72.31 1.11 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.47 1.106 . . . . 0.0 110.973 -179.97 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 38' ' ' VAL . . . . . 0.502 HG21 ' CE2' ' A' ' 7' ' ' TYR . 61.6 t -91.89 147.1 5.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.491 1.119 . . . . 0.0 109.285 179.987 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 39' ' ' ARG . . . . . . . . . . . . . 0.6 OUTLIER -141.14 136.79 32.22 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.503 1.127 . . . . 0.0 110.291 -179.966 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 40' ' ' ILE . . . . . 0.538 ' O ' ' N ' ' B' ' 42' ' ' GLY . 0.7 OUTLIER -150.56 154.45 8.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.503 1.127 . . . . 0.0 109.335 179.953 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' B' B ' 41' ' ' ARG . . . . . . . . . . . . . 13.0 mmm180 53.82 -83.32 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.494 1.121 . . . . 0.0 110.303 -179.984 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 42' ' ' GLY . . . . . 0.538 ' N ' ' O ' ' B' ' 40' ' ' ILE . . . -163.06 27.52 0.23 Allowed Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.525 1.141 . . . . 0.0 111.008 -179.985 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 43' ' ' VAL . . . . . . . . . . . . . 1.0 OUTLIER -131.81 128.58 60.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.49 0.759 . . . . 0.0 109.314 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 44' ' ' LEU . . . . . 0.664 HD21 ' CZ ' ' B' ' 37' ' ' TYR . 1.7 tp -100.18 117.3 34.13 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.121 . . . . 0.0 109.315 179.994 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 45' ' ' VAL . . . . . 0.453 ' N ' HD12 ' B' ' 44' ' ' LEU . 2.3 t -102.36 95.83 4.2 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.449 1.093 . . . . 0.0 109.337 179.99 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 46' ' ' ARG . . . . . . . . . . . . . 1.1 ptm180 -109.87 150.95 27.68 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.507 1.129 . . . . 0.0 110.296 -179.998 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' B' B ' 47' ' ' TYR . . . . . 0.907 ' CE2' HG21 ' B' ' 34' ' ' VAL . 4.4 t80 -139.73 142.86 36.81 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.523 1.139 . . . . 0.0 111.027 179.978 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 48' ' ' ARG . . . . . 0.476 ' CD ' ' C ' ' B' ' 47' ' ' TYR . 0.0 OUTLIER -150.09 112.19 4.62 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.512 1.132 . . . . 0.0 110.323 -179.978 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' B' B ' 49' ' ' ARG . . . . . 0.572 ' CD ' ' N ' ' B' ' 50' ' ' CYS . 0.0 OUTLIER -161.28 150.15 16.19 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.483 1.114 . . . . 0.0 110.296 -179.961 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' B' B ' 50' ' ' CYS . . . . . 0.572 ' N ' ' CD ' ' B' ' 49' ' ' ARG . 73.3 m -147.1 141.89 26.81 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.457 1.098 . . . . 0.0 108.33 -179.995 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' B' B ' 51' ' ' TRP . . . . . 0.487 ' O ' ' CG ' ' B' ' 31' ' ' ARG . 4.7 t90 . . . . . 0 C--N 1.325 -0.457 0 O-C-N 124.515 1.134 . . . . 0.0 107.972 -179.967 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . 0.591 ' O ' ' CE3' ' A' ' 2' ' ' TRP . 1.3 mmm180 . . . . . 0 N--CA 1.453 -0.319 0 N-CA-C 110.284 -0.265 . . . . 0.0 110.284 . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 2' ' ' TRP . . . . . 0.604 ' CD2' ' N ' ' B' ' 31' ' ' ARG . 15.2 m95 -128.59 126.68 40.78 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.524 1.14 . . . . 0.0 107.969 -179.987 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . 0.567 ' HB2' ' CH2' ' B' ' 32' ' ' TRP . 1.8 m -131.64 171.88 12.93 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.465 1.103 . . . . 0.0 108.349 179.977 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . 0.548 HG22 ' HB3' ' A' ' 19' ' ' ARG . 2.0 m -150.33 119.53 0.95 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.479 1.112 . . . . 0.0 109.309 -179.974 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 2.6 m-85 -113.59 134.73 54.54 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.552 1.157 . . . . 0.0 110.991 179.981 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . 0.924 ' HB3' ' HB3' ' A' ' 17' ' ' TYR . . . -128.69 146.95 50.74 Favored 'General case' 0 C--N 1.326 -0.437 0 O-C-N 124.505 1.128 . . . . 0.0 109.292 179.982 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 7' ' ' TYR . . . . . 0.561 ' CD2' ' HG2' ' A' ' 16' ' ' ARG . 12.5 t80 -147.58 114.45 6.11 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.528 1.143 . . . . 0.0 111.045 179.97 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . 0.945 HG13 ' HB3' ' B' ' 37' ' ' TYR . 21.4 t -113.85 134.74 55.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.466 1.104 . . . . 0.0 109.303 -179.988 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 9' ' ' ARG . . . . . 0.581 ' HB3' HG22 ' B' ' 38' ' ' VAL . 0.2 OUTLIER -148.54 112.32 5.1 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.527 1.142 . . . . 0.0 110.266 -179.965 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . 0.991 HG23 ' HB3' ' B' ' 39' ' ' ARG . 1.4 mt -145.14 154.23 14.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.562 1.164 . . . . 0.0 109.287 179.984 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 4.2 mpt_? 57.43 -84.97 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.533 1.145 . . . . 0.0 110.287 179.979 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 12' ' ' GLY . . . . . 0.458 ' N ' ' O ' ' A' ' 10' ' ' ILE . . . -158.59 24.59 0.36 Allowed Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.489 1.118 . . . . 0.0 111.015 179.969 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 25.2 t -119.82 154.86 22.69 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.493 0.761 . . . . 0.0 109.279 179.995 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . 0.513 HD21 ' CE2' ' A' ' 7' ' ' TYR . 1.3 tp -139.15 111.31 7.41 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.543 1.152 . . . . 0.0 109.287 179.998 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 15' ' ' VAL . . . . . 0.484 ' N ' HD12 ' A' ' 14' ' ' LEU . 1.7 t -112.13 93.88 2.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.49 1.119 . . . . 0.0 109.319 179.983 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . 0.561 ' HG2' ' CD2' ' A' ' 7' ' ' TYR . 10.0 mtm180 -89.74 101.89 14.58 Favored 'General case' 0 C--N 1.326 -0.438 0 O-C-N 124.481 1.113 . . . . 0.0 110.317 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . 0.924 ' HB3' ' HB3' ' A' ' 6' ' ' ALA . 4.0 t80 -90.19 156.98 17.95 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.496 1.122 . . . . 0.0 111.006 179.993 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 24.6 mtt180 -150.79 162.92 39.82 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.537 1.148 . . . . 0.0 110.304 179.996 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . 0.548 ' HB3' HG22 ' A' ' 4' ' ' VAL . 0.0 OUTLIER 179.56 156.03 0.56 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.549 1.156 . . . . 0.0 110.276 179.995 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 73.4 m -150.12 161.22 42.81 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.523 1.139 . . . . 0.0 108.282 -179.968 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 21' ' ' TRP . . . . . 0.452 ' C ' ' CE3' ' A' ' 21' ' ' TRP . 1.3 t90 . . . . . 0 C--N 1.324 -0.514 0 O-C-N 124.514 1.134 . . . . 0.0 108.008 -180.0 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 31' ' ' ARG . . . . . 0.604 ' N ' ' CD2' ' A' ' 2' ' ' TRP . 1.5 mtm180 . . . . . 0 N--CA 1.453 -0.315 0 N-CA-C 110.301 -0.259 . . . . 0.0 110.301 . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 32' ' ' TRP . . . . . 0.567 ' CH2' ' HB2' ' A' ' 3' ' ' CYS . 26.5 m95 -132.72 101.34 5.24 Favored 'General case' 0 C--N 1.325 -0.467 0 N-CA-C 107.957 -1.127 . . . . 0.0 107.957 -179.97 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 33' ' ' CYS . . . . . . . . . . . . . 1.7 m -89.46 154.09 20.31 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.455 1.097 . . . . 0.0 108.276 -179.966 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 34' ' ' VAL . . . . . 0.653 ' CG2' ' CE2' ' B' ' 47' ' ' TYR . 24.0 m -150.26 121.74 1.19 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.497 1.123 . . . . 0.0 109.264 179.981 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 35' ' ' TYR . . . . . 0.442 ' O ' ' HA ' ' A' ' 6' ' ' ALA . 2.8 t80 -139.0 109.18 6.41 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.469 1.105 . . . . 0.0 110.996 179.974 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 36' ' ' ALA . . . . . 0.54 ' HB1' ' O ' ' A' ' 7' ' ' TYR . . . -129.32 144.99 51.45 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.528 1.142 . . . . 0.0 109.237 -179.971 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 37' ' ' TYR . . . . . 0.945 ' HB3' HG13 ' A' ' 8' ' ' VAL . 13.6 t80 -129.74 82.38 2.07 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.491 1.12 . . . . 0.0 111.002 179.968 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 38' ' ' VAL . . . . . 0.581 HG22 ' HB3' ' A' ' 9' ' ' ARG . 75.3 t -96.78 141.02 16.24 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.463 1.102 . . . . 0.0 109.312 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 39' ' ' ARG . . . . . 0.991 ' HB3' HG23 ' A' ' 10' ' ' ILE . 1.6 ttm-85 -150.42 125.39 9.88 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.474 1.109 . . . . 0.0 110.338 179.992 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 40' ' ' ILE . . . . . 0.501 ' O ' ' N ' ' B' ' 42' ' ' GLY . 0.3 OUTLIER -147.91 161.57 7.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.529 1.143 . . . . 0.0 109.315 -179.977 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' B' B ' 41' ' ' ARG . . . . . 0.455 ' N ' ' CG2' ' B' ' 40' ' ' ILE . 17.8 mmm180 52.45 -87.06 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.517 1.135 . . . . 0.0 110.289 -180.0 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 42' ' ' GLY . . . . . 0.501 ' N ' ' O ' ' B' ' 40' ' ' ILE . . . -158.95 24.6 0.34 Allowed Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.529 1.143 . . . . 0.0 111.022 -179.994 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 43' ' ' VAL . . . . . . . . . . . . . 0.8 OUTLIER -126.13 118.34 51.27 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.516 0.774 . . . . 0.0 109.281 -179.965 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 44' ' ' LEU . . . . . 0.839 HD11 ' CG ' ' B' ' 46' ' ' ARG . 3.2 tp -100.91 111.61 23.86 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.46 1.1 . . . . 0.0 109.326 179.97 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 45' ' ' VAL . . . . . . . . . . . . . 1.4 t -101.33 103.52 15.0 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.532 1.145 . . . . 0.0 109.275 179.997 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' B' B ' 46' ' ' ARG . . . . . 0.839 ' CG ' HD11 ' B' ' 44' ' ' LEU . 63.4 mtm180 -110.38 113.07 25.44 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.444 1.09 . . . . 0.0 110.316 179.979 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 47' ' ' TYR . . . . . 0.653 ' CE2' ' CG2' ' B' ' 34' ' ' VAL . 2.9 t80 -100.37 133.59 44.57 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.527 1.142 . . . . 0.0 110.972 -179.959 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 48' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -150.76 109.37 3.82 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.458 1.099 . . . . 0.0 110.305 179.987 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 49' ' ' ARG . . . . . 0.436 ' NE ' ' HA ' ' B' ' 49' ' ' ARG . 3.4 tpp180 179.87 169.29 1.2 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 0.0 110.262 179.996 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 50' ' ' CYS . . . . . 0.435 ' HA ' ' O ' ' B' ' 32' ' ' TRP . 3.3 m -145.01 133.78 22.28 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.487 1.117 . . . . 0.0 108.298 -179.997 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' B' B ' 51' ' ' TRP . . . . . . . . . . . . . 6.4 t90 . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.543 1.152 . . . . 0.0 107.979 -179.985 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . 0.458 ' C ' ' CE3' ' A' ' 2' ' ' TRP . 3.8 tpp180 . . . . . 0 N--CA 1.453 -0.285 0 N-CA-C 110.269 -0.271 . . . . 0.0 110.269 . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 2' ' ' TRP . . . . . 0.483 ' N ' ' CE3' ' A' ' 2' ' ' TRP . 0.8 OUTLIER -90.09 127.28 36.04 Favored 'General case' 0 C--N 1.325 -0.457 0 N-CA-C 107.964 -1.124 . . . . 0.0 107.964 -179.985 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . 0.572 ' HB2' ' CH2' ' B' ' 32' ' ' TRP . 1.8 m -118.93 169.26 10.04 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.519 1.137 . . . . 0.0 108.34 179.969 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . 0.569 HG22 ' HB3' ' A' ' 19' ' ' ARG . 1.7 m -150.1 123.35 1.45 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.498 0 O-C-N 124.465 1.103 . . . . 0.0 109.334 179.962 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 3.1 m-85 -117.01 131.31 56.98 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.491 1.12 . . . . 0.0 111.016 179.997 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . 0.849 ' HB3' ' HB3' ' A' ' 17' ' ' TYR . . . -126.25 146.82 49.84 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.501 1.126 . . . . 0.0 109.332 179.995 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 7' ' ' TYR . . . . . 0.684 ' O ' ' HB1' ' B' ' 36' ' ' ALA . 19.2 t80 -145.19 110.71 5.33 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.568 1.168 . . . . 0.0 111.029 179.985 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 54.0 t -108.72 145.02 16.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.474 1.108 . . . . 0.0 109.333 179.992 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 9' ' ' ARG . . . . . 0.467 ' HE ' HG13 ' B' ' 38' ' ' VAL . 0.2 OUTLIER -157.46 111.14 2.57 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.508 1.13 . . . . 0.0 110.347 179.986 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . 1.008 HG23 ' HB3' ' B' ' 39' ' ' ARG . 1.0 OUTLIER -141.63 148.86 20.5 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.515 0 O-C-N 124.52 1.138 . . . . 0.0 109.311 -179.978 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . 0.401 ' N ' ' HD3' ' A' ' 11' ' ' ARG . 7.1 mmt180 60.67 -80.38 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.505 1.128 . . . . 0.0 110.304 -179.986 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 12' ' ' GLY . . . . . 0.468 ' N ' ' O ' ' A' ' 10' ' ' ILE . . . -166.77 28.4 0.18 Allowed Glycine 0 CA--C 1.529 0.964 0 O-C-N 124.494 1.121 . . . . 0.0 111.05 179.996 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 39.1 t -124.71 124.77 68.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.507 0.769 . . . . 0.0 109.267 -179.975 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . 0.54 HD12 ' N ' ' A' ' 15' ' ' VAL . 0.6 OUTLIER -101.15 112.59 25.1 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.507 1.129 . . . . 0.0 109.305 179.986 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 15' ' ' VAL . . . . . 0.54 ' N ' HD12 ' A' ' 14' ' ' LEU . 2.4 t -112.86 91.43 1.75 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.449 1.093 . . . . 0.0 109.295 -179.991 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . 0.562 ' HG2' ' CD2' ' A' ' 7' ' ' TYR . 30.1 mtm-85 -92.56 113.14 25.34 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.538 1.149 . . . . 0.0 110.294 -179.973 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . 0.849 ' HB3' ' HB3' ' A' ' 6' ' ' ALA . 4.1 t80 -101.63 157.9 16.49 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.469 1.105 . . . . 0.0 110.99 -179.994 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 0.4 OUTLIER -150.83 164.42 36.29 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.51 1.131 . . . . 0.0 110.311 -179.995 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . 0.569 ' HB3' HG22 ' A' ' 4' ' ' VAL . 0.0 OUTLIER 179.66 154.76 0.52 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.516 1.135 . . . . 0.0 110.327 179.995 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 79.4 m -150.23 154.65 38.31 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.512 1.133 . . . . 0.0 108.29 -179.993 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 21' ' ' TRP . . . . . . . . . . . . . 2.1 t90 . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.505 1.128 . . . . 0.0 108.039 179.989 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' B' B ' 31' ' ' ARG . . . . . 0.42 ' O ' ' HA ' ' A' ' 2' ' ' TRP . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 110.321 -0.251 . . . . 0.0 110.321 . . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 32' ' ' TRP . . . . . 0.572 ' CH2' ' HB2' ' A' ' 3' ' ' CYS . 32.3 m95 -137.29 100.83 4.36 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.51 1.132 . . . . 0.0 107.982 -179.975 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 33' ' ' CYS . . . . . . . . . . . . . 1.7 m -89.4 153.78 20.57 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.489 1.118 . . . . 0.0 108.295 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 34' ' ' VAL . . . . . 0.681 ' CG2' ' CE2' ' B' ' 47' ' ' TYR . 28.0 m -150.46 122.06 1.18 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.562 1.163 . . . . 0.0 109.293 179.958 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 35' ' ' TYR . . . . . 0.452 ' O ' ' HA ' ' A' ' 6' ' ' ALA . 4.1 t80 -140.37 115.97 10.14 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.487 1.117 . . . . 0.0 110.983 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 36' ' ' ALA . . . . . 0.684 ' HB1' ' O ' ' A' ' 7' ' ' TYR . . . -133.57 144.97 49.66 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.505 1.128 . . . . 0.0 109.285 179.984 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 37' ' ' TYR . . . . . 0.607 ' CD1' HD11 ' A' ' 10' ' ' ILE . 15.1 t80 -128.99 80.98 2.0 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.5 1.125 . . . . 0.0 110.962 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 38' ' ' VAL . . . . . 0.467 HG13 ' HE ' ' A' ' 9' ' ' ARG . 85.1 t -93.49 141.36 14.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.468 1.105 . . . . 0.0 109.304 179.99 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 39' ' ' ARG . . . . . 1.008 ' HB3' HG23 ' A' ' 10' ' ' ILE . 1.6 ttm-85 -150.86 124.43 9.03 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.466 1.104 . . . . 0.0 110.311 179.969 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 40' ' ' ILE . . . . . 0.508 ' O ' ' N ' ' B' ' 42' ' ' GLY . 0.3 OUTLIER -148.23 161.12 6.67 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.51 1.131 . . . . 0.0 109.32 179.982 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' B' B ' 41' ' ' ARG . . . . . 0.455 ' N ' ' CG2' ' B' ' 40' ' ' ILE . 9.5 mmm180 52.29 -86.61 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.509 1.131 . . . . 0.0 110.26 179.997 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 42' ' ' GLY . . . . . 0.508 ' N ' ' O ' ' B' ' 40' ' ' ILE . . . -159.51 24.54 0.31 Allowed Glycine 0 CA--C 1.531 1.033 0 O-C-N 124.522 1.139 . . . . 0.0 110.981 -179.947 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 43' ' ' VAL . . . . . . . . . . . . . 0.8 OUTLIER -125.84 118.92 53.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.511 0.771 . . . . 0.0 109.332 179.975 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 44' ' ' LEU . . . . . 0.821 HD11 ' HG2' ' B' ' 46' ' ' ARG . 3.1 tp -101.08 111.73 24.02 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.513 1.133 . . . . 0.0 109.303 -179.977 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 45' ' ' VAL . . . . . . . . . . . . . 1.9 t -101.28 103.0 14.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.529 1.143 . . . . 0.0 109.303 -179.98 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 46' ' ' ARG . . . . . 0.821 ' HG2' HD11 ' B' ' 44' ' ' LEU . 63.4 mtm180 -108.92 114.57 28.44 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.479 1.112 . . . . 0.0 110.354 179.968 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 47' ' ' TYR . . . . . 0.681 ' CE2' ' CG2' ' B' ' 34' ' ' VAL . 3.0 t80 -100.34 134.32 43.45 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.459 1.099 . . . . 0.0 111.03 -179.991 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 48' ' ' ARG . . . . . . . . . . . . . 1.1 ptt-85 -150.39 111.27 4.31 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.537 1.148 . . . . 0.0 110.278 -179.994 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' B' B ' 49' ' ' ARG . . . . . 0.426 ' NE ' ' HA ' ' B' ' 49' ' ' ARG . 3.5 tpp180 179.95 168.7 1.25 Allowed 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.47 1.106 . . . . 0.0 110.308 179.99 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 50' ' ' CYS . . . . . 0.425 ' HA ' ' O ' ' B' ' 32' ' ' TRP . 5.1 m -145.74 175.44 10.39 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.537 1.148 . . . . 0.0 108.267 -179.975 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' B' B ' 51' ' ' TRP . . . . . . . . . . . . . 5.3 m-90 . . . . . 0 C--N 1.325 -0.475 0 N-CA-C 107.989 -1.115 . . . . 0.0 107.989 179.973 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . 0.476 ' C ' ' CE3' ' A' ' 2' ' ' TRP . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.325 0 N-CA-C 110.332 -0.248 . . . . 0.0 110.332 . . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 2' ' ' TRP . . . . . 0.476 ' CE3' ' C ' ' A' ' 1' ' ' ARG . 0.8 OUTLIER -92.07 123.31 35.32 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.507 1.129 . . . . 0.0 108.007 -179.978 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . 0.559 ' HB2' ' CH2' ' B' ' 32' ' ' TRP . 1.7 m -120.42 168.75 10.99 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.473 1.108 . . . . 0.0 108.304 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . 0.52 HG22 ' HB3' ' A' ' 19' ' ' ARG . 2.1 m -150.02 120.85 1.14 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.458 0 O-C-N 124.482 1.113 . . . . 0.0 109.265 -179.978 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 8.5 m-85 -115.47 132.19 56.7 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.52 1.137 . . . . 0.0 110.953 -179.986 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . 0.817 ' HB3' ' HB3' ' A' ' 17' ' ' TYR . . . -126.58 142.9 51.39 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.543 1.152 . . . . 0.0 109.32 179.951 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 7' ' ' TYR . . . . . 0.543 ' O ' ' HB1' ' B' ' 36' ' ' ALA . 9.1 t80 -136.1 108.49 7.35 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.501 1.126 . . . . 0.0 111.01 -179.97 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . 0.578 HG13 ' HB3' ' B' ' 37' ' ' TYR . 57.7 t -109.65 145.38 16.37 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.492 1.12 . . . . 0.0 109.299 -179.993 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 9' ' ' ARG . . . . . 0.758 ' HB3' HG22 ' B' ' 38' ' ' VAL . 0.1 OUTLIER -160.02 111.1 1.93 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.46 1.1 . . . . 0.0 110.288 179.988 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . 0.702 HD11 ' CD1' ' B' ' 37' ' ' TYR . 1.3 mt -150.68 153.76 9.72 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.455 0 O-C-N 124.509 1.131 . . . . 0.0 109.29 179.95 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . 0.575 ' HB2' ' O ' ' A' ' 10' ' ' ILE . 2.1 mpt_? 72.79 -42.9 0.55 Allowed 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.486 1.116 . . . . 0.0 110.276 179.971 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 12' ' ' GLY . . . . . 0.478 ' H ' ' C ' ' A' ' 10' ' ' ILE . . . 150.81 -15.51 0.92 Allowed Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.514 1.134 . . . . 0.0 111.034 -179.973 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 44.9 t -88.85 137.09 21.89 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.441 0 O-C-N 124.521 0.777 . . . . 0.0 109.311 -179.979 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . 0.648 HD12 ' N ' ' A' ' 15' ' ' VAL . 0.4 OUTLIER -100.49 114.37 27.92 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.429 1.081 . . . . 0.0 109.323 -179.998 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 15' ' ' VAL . . . . . 0.648 ' N ' HD12 ' A' ' 14' ' ' LEU . 2.5 t -115.75 93.68 2.68 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.519 0 O-C-N 124.483 1.115 . . . . 0.0 109.325 -179.989 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . 0.513 ' HD2' ' CE2' ' A' ' 7' ' ' TYR . 76.9 mtp180 -97.26 115.67 28.05 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.508 1.13 . . . . 0.0 110.295 -179.957 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . 0.817 ' HB3' ' HB3' ' A' ' 6' ' ' ALA . 4.1 t80 -96.55 157.79 15.73 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.458 1.099 . . . . 0.0 111.01 -179.991 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 73.4 mtt180 -149.45 162.65 39.7 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.511 1.132 . . . . 0.0 110.307 -179.997 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . 0.52 ' HB3' HG22 ' A' ' 4' ' ' VAL . 0.0 OUTLIER 179.55 155.48 0.54 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.514 1.134 . . . . 0.0 110.295 -179.956 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 94.1 m -150.23 161.68 41.94 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.558 1.161 . . . . 0.0 108.307 179.958 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 21' ' ' TRP . . . . . . . . . . . . . 1.5 t90 . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.51 1.131 . . . . 0.0 108.011 179.987 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' B' B ' 31' ' ' ARG . . . . . 0.495 ' CD ' ' O ' ' B' ' 51' ' ' TRP . 10.1 tpp180 . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 110.32 -0.252 . . . . 0.0 110.32 . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 32' ' ' TRP . . . . . 0.559 ' CH2' ' HB2' ' A' ' 3' ' ' CYS . 36.1 m95 -133.04 95.84 3.64 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.509 1.131 . . . . 0.0 108.018 179.996 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 33' ' ' CYS . . . . . . . . . . . . . 1.6 m -88.8 153.65 20.9 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.495 1.122 . . . . 0.0 108.273 -179.991 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 34' ' ' VAL . . . . . 0.741 HG21 ' CE2' ' B' ' 47' ' ' TYR . 3.7 m -150.52 120.76 1.02 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.52 1.137 . . . . 0.0 109.292 179.963 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 35' ' ' TYR . . . . . 0.466 ' O ' ' HA ' ' A' ' 6' ' ' ALA . 6.5 t80 -138.79 114.41 9.82 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.465 1.103 . . . . 0.0 111.027 179.993 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 36' ' ' ALA . . . . . 0.543 ' HB1' ' O ' ' A' ' 7' ' ' TYR . . . -130.0 150.03 51.46 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.471 1.107 . . . . 0.0 109.343 179.961 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 37' ' ' TYR . . . . . 0.702 ' CD1' HD11 ' A' ' 10' ' ' ILE . 10.3 t80 -138.89 79.98 1.76 Allowed 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.491 1.12 . . . . 0.0 111.023 -179.962 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 38' ' ' VAL . . . . . 0.758 HG22 ' HB3' ' A' ' 9' ' ' ARG . 84.8 t -101.62 140.71 19.59 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.518 1.136 . . . . 0.0 109.29 -179.969 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 39' ' ' ARG . . . . . 0.467 ' HB3' HG23 ' A' ' 10' ' ' ILE . 1.7 ttp85 -140.04 135.8 33.02 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.528 1.143 . . . . 0.0 110.271 179.961 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 40' ' ' ILE . . . . . 0.546 ' CD1' ' NH2' ' A' ' 9' ' ' ARG . 0.3 OUTLIER -150.27 159.33 4.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.443 1.089 . . . . 0.0 109.327 -179.999 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' B' B ' 41' ' ' ARG . . . . . 0.428 ' N ' ' CG2' ' B' ' 40' ' ' ILE . 16.8 mmm180 53.85 -84.09 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.519 1.137 . . . . 0.0 110.282 179.994 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 42' ' ' GLY . . . . . 0.527 ' N ' ' O ' ' B' ' 40' ' ' ILE . . . -163.4 27.28 0.22 Allowed Glycine 0 CA--C 1.53 0.988 0 O-C-N 124.548 1.155 . . . . 0.0 110.987 -179.986 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 43' ' ' VAL . . . . . . . . . . . . . 0.9 OUTLIER -132.49 124.13 51.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.492 0.76 . . . . 0.0 109.294 179.997 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 44' ' ' LEU . . . . . 0.678 HD11 ' HG2' ' B' ' 46' ' ' ARG . 2.1 tp -100.47 115.58 30.42 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.552 1.157 . . . . 0.0 109.318 179.977 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 45' ' ' VAL . . . . . . . . . . . . . 2.8 t -98.96 105.95 18.14 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.442 0 O-C-N 124.508 1.13 . . . . 0.0 109.287 179.985 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 46' ' ' ARG . . . . . 0.678 ' HG2' HD11 ' B' ' 44' ' ' LEU . 0.6 OUTLIER -109.82 114.14 27.46 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.537 1.148 . . . . 0.0 110.269 -180.0 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' B' B ' 47' ' ' TYR . . . . . 0.741 ' CE2' HG21 ' B' ' 34' ' ' VAL . 4.3 t80 -100.4 135.81 41.25 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.542 1.151 . . . . 0.0 111.002 179.979 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 48' ' ' ARG . . . . . . . . . . . . . 5.1 tmm_? -150.24 122.03 8.12 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.509 1.131 . . . . 0.0 110.299 179.989 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' B' B ' 49' ' ' ARG . . . . . 0.56 ' CD ' ' N ' ' B' ' 50' ' ' CYS . 0.0 OUTLIER -174.43 149.73 1.36 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.547 1.155 . . . . 0.0 110.313 179.986 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' B' B ' 50' ' ' CYS . . . . . 0.56 ' N ' ' CD ' ' B' ' 49' ' ' ARG . 57.2 m -139.89 137.36 34.79 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.536 1.147 . . . . 0.0 108.273 -179.975 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' B' B ' 51' ' ' TRP . . . . . 0.495 ' O ' ' CD ' ' B' ' 31' ' ' ARG . 1.5 t90 . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.483 1.114 . . . . 0.0 108.006 179.959 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . 0.427 ' HG2' ' N ' ' A' ' 2' ' ' TRP . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.303 0 N-CA-C 110.304 -0.258 . . . . 0.0 110.304 . . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 2' ' ' TRP . . . . . 0.489 ' HB3' ' CA ' ' B' ' 31' ' ' ARG . 2.7 m95 -135.02 142.29 46.37 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.479 1.112 . . . . 0.0 108.013 179.989 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . 0.425 ' HA ' ' HA ' ' A' ' 20' ' ' CYS . 82.4 m -148.55 -175.45 4.93 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.537 1.148 . . . . 0.0 108.291 179.979 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . 0.719 HG22 ' CB ' ' A' ' 19' ' ' ARG . 0.8 OUTLIER -142.82 129.29 17.79 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.505 1.128 . . . . 0.0 109.262 -179.995 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 5' ' ' TYR . . . . . 0.418 ' O ' ' HA ' ' B' ' 34' ' ' VAL . 11.3 m-85 -121.1 124.8 45.66 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.475 1.11 . . . . 0.0 111.031 179.97 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . 0.727 ' HB3' ' HB3' ' A' ' 17' ' ' TYR . . . -125.03 146.18 49.55 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.491 1.12 . . . . 0.0 109.311 -179.945 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 7' ' ' TYR . . . . . 0.497 ' CE2' ' HD2' ' A' ' 16' ' ' ARG . 9.6 t80 -142.66 110.73 5.98 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.48 1.113 . . . . 0.0 111.032 179.973 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . 0.994 HG13 ' HB3' ' B' ' 37' ' ' TYR . 4.6 t -111.9 130.22 65.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.462 0 O-C-N 124.47 1.106 . . . . 0.0 109.311 -179.961 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 9' ' ' ARG . . . . . 0.761 HH21 ' CD1' ' B' ' 40' ' ' ILE . 0.2 OUTLIER -146.19 116.68 7.54 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.469 1.105 . . . . 0.0 110.304 -179.991 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . 0.834 HG23 ' HB3' ' B' ' 39' ' ' ARG . 1.5 mt -150.19 153.83 9.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.503 1.127 . . . . 0.0 109.342 179.959 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER 58.89 -83.48 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.46 1.1 . . . . 0.0 110.258 -180.0 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 12' ' ' GLY . . . . . 0.46 ' N ' ' O ' ' A' ' 10' ' ' ILE . . . -161.21 26.19 0.27 Allowed Glycine 0 CA--C 1.529 0.95 0 O-C-N 124.496 1.123 . . . . 0.0 110.995 -179.979 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 57.1 t -122.49 154.97 27.61 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.421 0.718 . . . . 0.0 109.318 179.967 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . 0.499 HD12 ' N ' ' A' ' 15' ' ' VAL . 1.0 OUTLIER -139.38 111.21 7.26 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.457 1.098 . . . . 0.0 109.316 179.973 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 15' ' ' VAL . . . . . 0.499 ' N ' HD12 ' A' ' 14' ' ' LEU . 1.7 t -113.44 94.0 2.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.492 1.12 . . . . 0.0 109.294 -179.983 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . 0.497 ' HD2' ' CE2' ' A' ' 7' ' ' TYR . 51.3 mtp180 -90.29 102.71 15.44 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.484 1.115 . . . . 0.0 110.295 -179.977 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . 0.727 ' HB3' ' HB3' ' A' ' 6' ' ' ALA . 4.1 t80 -89.91 160.8 16.25 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.513 1.133 . . . . 0.0 111.01 179.979 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 3.7 ptm180 -151.76 177.32 10.52 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.498 1.124 . . . . 0.0 110.291 -179.955 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . 0.719 ' CB ' HG22 ' A' ' 4' ' ' VAL . 0.0 OUTLIER 179.88 157.05 0.65 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.468 1.105 . . . . 0.0 110.316 179.983 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 20' ' ' CYS . . . . . 0.425 ' HA ' ' HA ' ' A' ' 3' ' ' CYS . 35.7 m -148.05 154.93 40.9 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.462 1.101 . . . . 0.0 108.266 179.999 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 21' ' ' TRP . . . . . 0.476 ' O ' ' CD2' ' A' ' 21' ' ' TRP . 11.1 t90 . . . . . 0 C--N 1.325 -0.463 0 O-C-N 124.507 1.13 . . . . 0.0 107.968 179.975 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 31' ' ' ARG . . . . . 0.497 ' NE ' ' N ' ' B' ' 31' ' ' ARG . 3.7 mmp_? . . . . . 0 N--CA 1.453 -0.283 0 N-CA-C 110.329 -0.249 . . . . 0.0 110.329 . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 32' ' ' TRP . . . . . 0.407 ' O ' ' HA ' ' B' ' 50' ' ' CYS . 26.7 m95 -114.95 83.42 1.9 Allowed 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.544 1.153 . . . . 0.0 107.977 -179.934 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 33' ' ' CYS . . . . . . . . . . . . . 1.6 m -89.31 152.05 21.76 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.455 1.097 . . . . 0.0 108.299 -179.998 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 34' ' ' VAL . . . . . 0.592 HG21 ' CZ ' ' B' ' 47' ' ' TYR . 2.5 m -150.41 117.73 0.8 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.549 1.156 . . . . 0.0 109.282 -179.968 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 35' ' ' TYR . . . . . 0.443 ' O ' ' HA ' ' A' ' 6' ' ' ALA . 14.2 t80 -139.43 112.35 7.98 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.499 1.124 . . . . 0.0 111.047 179.968 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 36' ' ' ALA . . . . . 0.448 ' HB1' ' O ' ' A' ' 7' ' ' TYR . . . -130.62 143.96 51.1 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.449 1.093 . . . . 0.0 109.302 -179.962 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 37' ' ' TYR . . . . . 0.994 ' HB3' HG13 ' A' ' 8' ' ' VAL . 15.4 t80 -131.11 83.76 2.13 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.512 1.132 . . . . 0.0 111.004 180.0 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 38' ' ' VAL . . . . . 0.59 ' CG1' HD11 ' B' ' 40' ' ' ILE . 85.5 t -97.9 141.13 16.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.507 1.13 . . . . 0.0 109.298 -179.997 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 39' ' ' ARG . . . . . 0.834 ' HB3' HG23 ' A' ' 10' ' ' ILE . 1.5 ttm-85 -150.33 122.86 8.51 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.496 1.123 . . . . 0.0 110.307 179.995 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 40' ' ' ILE . . . . . 0.761 ' CD1' HH21 ' A' ' 9' ' ' ARG . 3.1 mp -137.83 159.6 33.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.564 1.165 . . . . 0.0 109.275 -179.992 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 41' ' ' ARG . . . . . . . . . . . . . 30.6 mmm-85 53.48 -86.23 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.503 1.127 . . . . 0.0 110.318 179.978 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 42' ' ' GLY . . . . . 0.498 ' N ' ' O ' ' B' ' 40' ' ' ILE . . . -159.7 25.13 0.31 Allowed Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.496 1.122 . . . . 0.0 110.966 -179.982 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 43' ' ' VAL . . . . . . . . . . . . . 0.9 OUTLIER -126.17 123.47 63.82 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.494 0.761 . . . . 0.0 109.277 -179.982 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 44' ' ' LEU . . . . . 0.805 HD11 ' HG2' ' B' ' 46' ' ' ARG . 3.2 tp -100.64 116.97 33.79 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.478 1.111 . . . . 0.0 109.333 179.958 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 45' ' ' VAL . . . . . . . . . . . . . 2.2 t -105.87 99.88 9.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.47 1.106 . . . . 0.0 109.285 -179.969 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' B' B ' 46' ' ' ARG . . . . . 0.805 ' HG2' HD11 ' B' ' 44' ' ' LEU . 11.9 mtm180 -100.42 147.7 25.56 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.516 1.135 . . . . 0.0 110.255 -179.963 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 47' ' ' TYR . . . . . 0.592 ' CZ ' HG21 ' B' ' 34' ' ' VAL . 3.9 t80 -139.66 135.94 33.77 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.481 1.113 . . . . 0.0 111.028 -179.991 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 48' ' ' ARG . . . . . . . . . . . . . 0.7 OUTLIER -150.97 129.35 12.06 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.514 1.134 . . . . 0.0 110.322 179.996 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 49' ' ' ARG . . . . . 0.493 ' NH1' ' NE1' ' B' ' 51' ' ' TRP . 0.0 OUTLIER -174.18 154.59 2.26 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.452 1.095 . . . . 0.0 110.301 -179.987 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' B' B ' 50' ' ' CYS . . . . . 0.482 ' N ' ' HD3' ' B' ' 49' ' ' ARG . 76.2 m -149.87 140.81 22.86 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.492 1.12 . . . . 0.0 108.318 179.959 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' B' B ' 51' ' ' TRP . . . . . 0.493 ' NE1' ' NH1' ' B' ' 49' ' ' ARG . 1.1 m-90 . . . . . 0 C--N 1.325 -0.472 0 N-CA-C 107.992 -1.114 . . . . 0.0 107.992 -179.978 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.452 -0.332 0 N-CA-C 110.312 -0.255 . . . . 0.0 110.312 . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 2' ' ' TRP . . . . . 0.652 ' CE3' ' N ' ' B' ' 31' ' ' ARG . 3.6 m95 -111.81 124.59 52.68 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.51 1.131 . . . . 0.0 107.997 -179.993 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . 0.587 ' HB2' ' CZ2' ' B' ' 32' ' ' TRP . 1.7 m -124.46 168.8 12.57 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.555 1.159 . . . . 0.0 108.299 -179.996 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . 0.508 HG22 ' HB3' ' A' ' 19' ' ' ARG . 2.1 m -150.19 117.16 0.79 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.467 1.105 . . . . 0.0 109.313 179.994 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 1.9 m-85 -111.92 132.54 54.68 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.481 1.113 . . . . 0.0 111.003 179.991 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . 0.887 ' HB3' ' HB3' ' A' ' 17' ' ' TYR . . . -127.2 143.83 51.17 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.538 1.149 . . . . 0.0 109.265 -179.974 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 7' ' ' TYR . . . . . 0.539 ' O ' ' HB1' ' B' ' 36' ' ' ALA . 13.6 t80 -142.23 113.6 7.73 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.519 1.137 . . . . 0.0 110.958 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . 0.42 ' O ' ' CD1' ' A' ' 14' ' ' LEU . 53.4 t -113.23 145.66 18.87 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.474 1.109 . . . . 0.0 109.347 179.971 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 9' ' ' ARG . . . . . 0.799 ' HB3' HG22 ' B' ' 38' ' ' VAL . 0.1 OUTLIER -161.76 108.91 1.39 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.502 1.126 . . . . 0.0 110.305 -179.978 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . 0.695 HD11 ' CD1' ' B' ' 37' ' ' TYR . 0.8 OUTLIER -140.09 149.11 22.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.452 1.095 . . . . 0.0 109.327 -179.996 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . 0.403 ' N ' ' HD3' ' A' ' 11' ' ' ARG . 6.7 mmt180 61.65 -79.55 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.549 1.156 . . . . 0.0 110.287 -179.957 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 12' ' ' GLY . . . . . 0.457 ' N ' ' O ' ' A' ' 10' ' ' ILE . . . -167.34 28.63 0.17 Allowed Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.521 1.138 . . . . 0.0 110.992 -179.99 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 39.1 t -125.06 123.9 66.43 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.492 0 O-C-N 124.503 0.766 . . . . 0.0 109.324 179.986 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . 0.543 HD12 ' N ' ' A' ' 15' ' ' VAL . 0.6 OUTLIER -101.19 112.33 24.79 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.533 1.146 . . . . 0.0 109.284 -179.98 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 15' ' ' VAL . . . . . 0.543 ' N ' HD12 ' A' ' 14' ' ' LEU . 2.3 t -114.58 92.2 2.02 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.471 1.107 . . . . 0.0 109.293 -179.975 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . 0.437 ' HG2' ' CD2' ' A' ' 7' ' ' TYR . 33.8 mtm180 -95.17 113.87 25.6 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.511 1.132 . . . . 0.0 110.286 -179.973 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . 0.887 ' HB3' ' HB3' ' A' ' 6' ' ' ALA . 4.0 t80 -101.27 157.86 16.47 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.435 1.084 . . . . 0.0 110.993 180.0 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 1.7 ptt180 -151.17 161.46 42.68 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.495 1.122 . . . . 0.0 110.298 -179.995 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . 0.508 ' HB3' HG22 ' A' ' 4' ' ' VAL . 0.0 OUTLIER 179.72 155.72 0.57 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.479 1.112 . . . . 0.0 110.273 -179.977 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 75.0 m -150.51 147.27 27.28 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.46 1.1 . . . . 0.0 108.261 179.986 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 21' ' ' TRP . . . . . 0.563 ' CZ3' ' HB2' ' A' ' 2' ' ' TRP . 3.5 p-90 . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.49 1.119 . . . . 0.0 108.0 179.967 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 31' ' ' ARG . . . . . 0.652 ' N ' ' CE3' ' A' ' 2' ' ' TRP . 2.1 mtm-85 . . . . . 0 N--CA 1.452 -0.326 0 N-CA-C 110.309 -0.256 . . . . 0.0 110.309 . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 32' ' ' TRP . . . . . 0.587 ' CZ2' ' HB2' ' A' ' 3' ' ' CYS . 25.2 m95 -129.13 101.02 5.84 Favored 'General case' 0 C--N 1.325 -0.483 0 N-CA-C 107.977 -1.12 . . . . 0.0 107.977 -179.982 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 33' ' ' CYS . . . . . . . . . . . . . 1.7 m -88.66 154.91 19.93 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.54 1.15 . . . . 0.0 108.337 179.952 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 34' ' ' VAL . . . . . 0.513 ' CG2' ' CE1' ' B' ' 47' ' ' TYR . 28.1 m -150.29 122.59 1.29 Allowed 'Isoleucine or valine' 0 C--N 1.326 -0.446 0 O-C-N 124.44 1.088 . . . . 0.0 109.272 -179.963 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 35' ' ' TYR . . . . . 0.51 ' CE2' ' HG2' ' B' ' 48' ' ' ARG . 5.7 t80 -139.22 109.9 6.67 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.503 1.127 . . . . 0.0 110.97 -179.979 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 36' ' ' ALA . . . . . 0.539 ' HB1' ' O ' ' A' ' 7' ' ' TYR . . . -127.96 147.58 50.49 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.548 1.155 . . . . 0.0 109.284 179.982 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 37' ' ' TYR . . . . . 0.695 ' CD1' HD11 ' A' ' 10' ' ' ILE . 8.4 t80 -134.73 76.3 1.63 Allowed 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.482 1.114 . . . . 0.0 111.002 -179.977 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 38' ' ' VAL . . . . . 0.799 HG22 ' HB3' ' A' ' 9' ' ' ARG . 77.9 t -98.49 140.51 18.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.499 1.125 . . . . 0.0 109.301 -179.973 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 39' ' ' ARG . . . . . 0.584 ' HB3' HG23 ' A' ' 10' ' ' ILE . 1.9 ttp85 -143.86 135.01 25.64 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.521 1.138 . . . . 0.0 110.319 179.978 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 40' ' ' ILE . . . . . 0.53 ' O ' ' N ' ' B' ' 42' ' ' GLY . 0.3 OUTLIER -149.87 159.6 5.19 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.501 1.125 . . . . 0.0 109.266 -179.966 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' B' B ' 41' ' ' ARG . . . . . 0.437 ' N ' ' CG2' ' B' ' 40' ' ' ILE . 4.9 mmm-85 52.54 -85.27 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.503 1.127 . . . . 0.0 110.267 179.99 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 42' ' ' GLY . . . . . 0.53 ' N ' ' O ' ' B' ' 40' ' ' ILE . . . -161.03 26.22 0.27 Allowed Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.499 1.124 . . . . 0.0 110.929 -179.942 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 43' ' ' VAL . . . . . . . . . . . . . 0.9 OUTLIER -129.94 121.91 53.16 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.516 0.774 . . . . 0.0 109.304 179.982 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 44' ' ' LEU . . . . . 0.854 HD21 ' HD3' ' B' ' 46' ' ' ARG . 2.8 tp -100.61 116.0 31.5 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.491 1.12 . . . . 0.0 109.329 179.995 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 45' ' ' VAL . . . . . . . . . . . . . 2.4 t -101.92 108.16 23.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.527 1.142 . . . . 0.0 109.259 -179.927 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 46' ' ' ARG . . . . . 0.854 ' HD3' HD21 ' B' ' 44' ' ' LEU . 45.6 mtm180 -118.27 113.14 21.02 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.459 1.099 . . . . 0.0 110.317 -179.987 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 47' ' ' TYR . . . . . 0.513 ' CE1' ' CG2' ' B' ' 34' ' ' VAL . 2.8 t80 -100.36 138.44 37.43 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.484 1.115 . . . . 0.0 111.003 -179.961 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 48' ' ' ARG . . . . . 0.51 ' HG2' ' CE2' ' B' ' 35' ' ' TYR . 0.3 OUTLIER -151.0 114.73 4.94 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.463 1.102 . . . . 0.0 110.298 -179.995 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' B' B ' 49' ' ' ARG . . . . . . . . . . . . . 4.4 tpp180 -162.94 161.1 25.53 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.492 1.12 . . . . 0.0 110.261 179.971 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' B' B ' 50' ' ' CYS . . . . . 0.406 ' HA ' ' O ' ' B' ' 32' ' ' TRP . 44.4 m -151.39 137.44 18.25 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.454 1.096 . . . . 0.0 108.27 -179.971 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' B' B ' 51' ' ' TRP . . . . . 0.605 ' CD1' ' O ' ' B' ' 51' ' ' TRP . 0.4 OUTLIER . . . . . 0 C--N 1.324 -0.514 0 O-C-N 124.514 1.134 . . . . 0.0 108.032 179.97 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.454 -0.274 0 N-CA-C 110.284 -0.265 . . . . 0.0 110.284 . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 2' ' ' TRP . . . . . 0.454 ' NE1' ' C ' ' A' ' 21' ' ' TRP . 9.5 p-90 -128.63 135.31 49.13 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.471 1.107 . . . . 0.0 108.014 179.998 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . 0.574 ' HB2' ' CZ2' ' B' ' 32' ' ' TRP . 1.8 m -122.01 167.81 12.66 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.493 1.121 . . . . 0.0 108.316 179.973 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . 0.548 HG22 ' HB3' ' A' ' 19' ' ' ARG . 0.9 OUTLIER -150.11 124.6 1.66 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.489 1.118 . . . . 0.0 109.278 179.999 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 1.9 m-85 -117.45 142.88 46.61 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.497 1.123 . . . . 0.0 111.012 179.951 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . 0.954 ' HB3' ' HB3' ' A' ' 17' ' ' TYR . . . -139.63 141.56 37.08 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.495 1.122 . . . . 0.0 109.321 179.995 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 7' ' ' TYR . . . . . 0.544 ' O ' ' HB1' ' B' ' 36' ' ' ALA . 7.0 t80 -142.79 112.28 6.76 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.429 1.081 . . . . 0.0 111.04 179.973 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . 0.931 HG13 ' HB3' ' B' ' 37' ' ' TYR . 14.1 t -116.36 132.57 65.58 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.463 0 O-C-N 124.53 1.144 . . . . 0.0 109.297 -179.986 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 9' ' ' ARG . . . . . 0.634 ' HB3' HG22 ' B' ' 38' ' ' VAL . 0.2 OUTLIER -147.82 117.76 7.2 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.486 1.116 . . . . 0.0 110.309 179.988 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . 0.572 HD11 ' CD1' ' B' ' 37' ' ' TYR . 1.4 mt -150.23 153.19 10.79 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.449 0 O-C-N 124.494 1.121 . . . . 0.0 109.266 179.988 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . 0.402 ' N ' ' HD3' ' A' ' 11' ' ' ARG . 6.9 mmt180 61.16 -80.23 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.49 1.118 . . . . 0.0 110.298 179.986 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 12' ' ' GLY . . . . . 0.463 ' N ' ' O ' ' A' ' 10' ' ' ILE . . . -165.26 27.69 0.19 Allowed Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.506 1.129 . . . . 0.0 110.983 -179.98 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 13' ' ' VAL . . . . . 0.412 ' O ' ' HA ' ' A' ' 9' ' ' ARG . 21.5 t -124.59 154.65 32.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.494 0.761 . . . . 0.0 109.313 179.963 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . 0.519 HD12 ' N ' ' A' ' 15' ' ' VAL . 1.0 OUTLIER -139.36 111.52 7.47 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.539 1.149 . . . . 0.0 109.295 -179.969 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 15' ' ' VAL . . . . . 0.519 ' N ' HD12 ' A' ' 14' ' ' LEU . 1.7 t -113.2 94.11 2.93 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.464 1.103 . . . . 0.0 109.301 -179.994 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . . . . . . . . . 15.7 mtm180 -89.82 103.94 16.55 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.471 1.107 . . . . 0.0 110.289 179.998 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . 0.954 ' HB3' ' HB3' ' A' ' 6' ' ' ALA . 3.8 t80 -89.95 153.72 20.39 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.494 1.122 . . . . 0.0 110.98 179.991 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 10.3 ptm180 -151.83 164.5 36.93 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.473 1.108 . . . . 0.0 110.289 -179.999 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . 0.548 ' HB3' HG22 ' A' ' 4' ' ' VAL . 0.0 OUTLIER 179.62 149.29 0.3 Allowed 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.458 1.099 . . . . 0.0 110.34 179.974 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 72.4 m -150.65 139.13 20.49 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.511 1.132 . . . . 0.0 108.306 -179.979 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 21' ' ' TRP . . . . . 0.615 ' C ' ' CE3' ' A' ' 21' ' ' TRP . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.549 1.156 . . . . 0.0 108.02 179.986 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 31' ' ' ARG . . . . . 0.5 ' CB ' ' C ' ' B' ' 51' ' ' TRP . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.325 0 N-CA-C 110.321 -0.251 . . . . 0.0 110.321 . . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 32' ' ' TRP . . . . . 0.574 ' CZ2' ' HB2' ' A' ' 3' ' ' CYS . 20.1 m95 -138.28 105.59 5.51 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.55 1.157 . . . . 0.0 108.006 179.976 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 33' ' ' CYS . . . . . . . . . . . . . 1.7 m -89.82 155.71 18.98 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.511 1.132 . . . . 0.0 108.326 179.983 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 34' ' ' VAL . . . . . 0.913 HG21 ' CZ ' ' B' ' 47' ' ' TYR . 13.0 m -150.49 123.24 1.32 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.511 0 O-C-N 124.494 1.121 . . . . 0.0 109.327 179.971 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 35' ' ' TYR . . . . . 0.458 ' O ' ' HA ' ' A' ' 6' ' ' ALA . 2.2 t80 -143.59 108.61 4.96 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.484 1.115 . . . . 0.0 110.97 -179.965 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 36' ' ' ALA . . . . . 0.544 ' HB1' ' O ' ' A' ' 7' ' ' TYR . . . -131.18 155.83 46.36 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.551 1.157 . . . . 0.0 109.284 -179.997 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 37' ' ' TYR . . . . . 0.931 ' HB3' HG13 ' A' ' 8' ' ' VAL . 16.3 t80 -144.71 79.93 1.61 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.465 1.103 . . . . 0.0 110.975 -179.991 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 38' ' ' VAL . . . . . 0.634 HG22 ' HB3' ' A' ' 9' ' ' ARG . 91.5 t -99.08 139.35 21.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.477 1.111 . . . . 0.0 109.309 179.976 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 39' ' ' ARG . . . . . 0.528 ' HB3' HG23 ' A' ' 10' ' ' ILE . 1.4 ttp180 -141.56 135.53 30.2 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.536 1.147 . . . . 0.0 110.286 -179.965 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 40' ' ' ILE . . . . . 0.544 ' CD1' ' NH2' ' A' ' 9' ' ' ARG . 0.3 OUTLIER -150.2 159.06 5.13 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.481 0 O-C-N 124.496 1.122 . . . . 0.0 109.3 179.977 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' B' B ' 41' ' ' ARG . . . . . 0.425 ' N ' ' CG2' ' B' ' 40' ' ' ILE . 6.0 mmm180 54.81 -83.53 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.477 1.111 . . . . 0.0 110.285 179.998 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 42' ' ' GLY . . . . . 0.517 ' N ' ' O ' ' B' ' 40' ' ' ILE . . . -164.24 27.57 0.21 Allowed Glycine 0 CA--C 1.53 1.01 0 O-C-N 124.451 1.094 . . . . 0.0 110.98 -179.995 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 43' ' ' VAL . . . . . . . . . . . . . 0.9 OUTLIER -132.9 125.72 52.69 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.493 0.761 . . . . 0.0 109.308 179.986 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 44' ' ' LEU . . . . . 0.762 HD11 ' HG2' ' B' ' 46' ' ' ARG . 2.9 tp -100.41 116.38 32.23 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.473 1.108 . . . . 0.0 109.28 179.989 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 45' ' ' VAL . . . . . . . . . . . . . 2.5 t -99.39 101.25 11.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.523 1.139 . . . . 0.0 109.328 179.965 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 46' ' ' ARG . . . . . 0.762 ' HG2' HD11 ' B' ' 44' ' ' LEU . 2.1 mtt180 -102.95 148.48 25.62 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.519 1.137 . . . . 0.0 110.24 -179.956 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 47' ' ' TYR . . . . . 0.913 ' CZ ' HG21 ' B' ' 34' ' ' VAL . 3.4 t80 -139.83 134.05 31.19 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.475 1.109 . . . . 0.0 111.016 179.983 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 48' ' ' ARG . . . . . . . . . . . . . 2.1 ptt85 -150.8 112.42 4.46 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.448 1.092 . . . . 0.0 110.314 -179.998 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' B' B ' 49' ' ' ARG . . . . . 0.573 ' CD ' ' N ' ' B' ' 50' ' ' CYS . 0.0 OUTLIER -158.93 150.32 20.51 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.535 1.147 . . . . 0.0 110.265 179.99 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' B' B ' 50' ' ' CYS . . . . . 0.573 ' N ' ' CD ' ' B' ' 49' ' ' ARG . 61.1 m -147.57 137.73 23.02 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.47 1.107 . . . . 0.0 108.314 179.973 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' B' B ' 51' ' ' TRP . . . . . 0.521 ' O ' ' CD2' ' B' ' 51' ' ' TRP . 2.5 t90 . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.492 1.12 . . . . 0.0 108.015 -179.96 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . 0.496 ' C ' ' CE3' ' A' ' 2' ' ' TRP . 0.3 OUTLIER . . . . . 0 N--CA 1.454 -0.258 0 N-CA-C 110.292 -0.262 . . . . 0.0 110.292 . . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 2' ' ' TRP . . . . . 0.496 ' CE3' ' C ' ' A' ' 1' ' ' ARG . 1.0 OUTLIER -96.34 125.06 40.58 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.498 1.124 . . . . 0.0 108.015 179.968 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . 0.41 ' C ' ' CG1' ' A' ' 4' ' ' VAL . 1.8 m -125.46 171.15 10.72 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.491 1.12 . . . . 0.0 108.282 -179.993 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . 0.603 HG22 ' HB3' ' A' ' 19' ' ' ARG . 1.3 m -150.01 126.4 2.14 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.56 1.163 . . . . 0.0 109.311 179.998 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 2.1 m-85 -119.79 140.49 50.69 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.5 1.125 . . . . 0.0 111.024 179.96 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . 0.955 ' HB3' ' HB3' ' A' ' 17' ' ' TYR . . . -137.74 142.92 40.96 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.538 1.149 . . . . 0.0 109.336 -179.999 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 7' ' ' TYR . . . . . 0.564 ' CD2' ' HG2' ' A' ' 16' ' ' ARG . 5.4 t80 -146.97 111.41 5.21 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.48 1.113 . . . . 0.0 111.018 179.992 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . 1.011 HG13 ' HB3' ' B' ' 37' ' ' TYR . 18.1 t -114.87 132.17 64.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.516 1.135 . . . . 0.0 109.28 -179.933 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 9' ' ' ARG . . . . . 0.666 HH21 HG13 ' B' ' 40' ' ' ILE . 0.6 OUTLIER -148.01 117.17 6.85 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.529 1.143 . . . . 0.0 110.323 179.999 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . 0.451 ' O ' ' N ' ' A' ' 12' ' ' GLY . 1.4 mt -150.2 153.53 10.3 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.494 1.121 . . . . 0.0 109.329 -179.987 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 1.6 mpt_? 59.85 -82.51 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.504 1.128 . . . . 0.0 110.316 -179.962 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 12' ' ' GLY . . . . . 0.451 ' N ' ' O ' ' A' ' 10' ' ' ILE . . . -161.97 26.64 0.25 Allowed Glycine 0 CA--C 1.53 1.009 0 O-C-N 124.519 1.137 . . . . 0.0 110.968 -179.977 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 88.9 t -121.88 151.85 25.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.517 0.774 . . . . 0.0 109.304 -179.998 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . 0.598 HD12 ' N ' ' A' ' 15' ' ' VAL . 0.7 OUTLIER -139.41 113.55 8.84 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.548 1.155 . . . . 0.0 109.262 -179.982 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 15' ' ' VAL . . . . . 0.598 ' N ' HD12 ' A' ' 14' ' ' LEU . 1.7 t -118.03 94.12 2.91 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.495 1.122 . . . . 0.0 109.253 -179.982 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . 0.908 HH21 ' NH2' ' A' ' 18' ' ' ARG . 33.9 mtm-85 -89.78 102.93 15.62 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.49 1.118 . . . . 0.0 110.288 179.963 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . 0.955 ' HB3' ' HB3' ' A' ' 6' ' ' ALA . 4.0 t80 -89.9 154.24 20.02 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.479 1.112 . . . . 0.0 110.978 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . 0.908 ' NH2' HH21 ' A' ' 16' ' ' ARG . 23.6 mtt180 -151.23 163.79 38.06 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.55 1.156 . . . . 0.0 110.281 179.971 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . 0.603 ' HB3' HG22 ' A' ' 4' ' ' VAL . 0.0 OUTLIER 179.63 155.09 0.53 Allowed 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.476 1.11 . . . . 0.0 110.326 -179.984 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 92.8 m -150.43 161.29 42.79 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.492 1.12 . . . . 0.0 108.267 -179.97 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 21' ' ' TRP . . . . . 0.434 ' CZ3' ' HD2' ' A' ' 1' ' ' ARG . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.474 0 N-CA-C 107.981 -1.118 . . . . 0.0 107.981 179.977 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 31' ' ' ARG . . . . . 0.423 ' O ' ' HA ' ' A' ' 2' ' ' TRP . 6.0 tpp85 . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 110.291 -0.263 . . . . 0.0 110.291 . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 32' ' ' TRP . . . . . 0.434 ' O ' ' HA ' ' B' ' 50' ' ' CYS . 33.8 m95 -137.97 98.79 3.73 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.552 1.158 . . . . 0.0 107.983 -179.986 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 33' ' ' CYS . . . . . . . . . . . . . 1.7 m -89.13 153.99 20.52 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.489 1.118 . . . . 0.0 108.281 179.998 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 21.2 m -150.5 126.41 1.91 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.508 1.13 . . . . 0.0 109.277 -179.967 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 35' ' ' TYR . . . . . 0.451 ' OH ' ' NH2' ' B' ' 46' ' ' ARG . 2.3 t80 -147.73 106.89 3.87 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.499 1.125 . . . . 0.0 110.984 -179.997 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 36' ' ' ALA . . . . . 0.46 ' HB1' ' O ' ' A' ' 7' ' ' TYR . . . -130.9 159.28 37.88 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.502 1.127 . . . . 0.0 109.308 179.96 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 37' ' ' TYR . . . . . 1.011 ' HB3' HG13 ' A' ' 8' ' ' VAL . 2.6 t80 -149.18 77.94 1.37 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.474 1.108 . . . . 0.0 110.944 -179.967 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 38' ' ' VAL . . . . . 0.66 HG22 ' HB3' ' A' ' 9' ' ' ARG . 86.6 t -102.66 137.16 31.77 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.461 1.1 . . . . 0.0 109.297 179.982 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 39' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -137.2 135.88 37.66 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.478 1.111 . . . . 0.0 110.307 179.997 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 40' ' ' ILE . . . . . 0.666 HG13 HH21 ' A' ' 9' ' ' ARG . 0.2 OUTLIER -150.85 156.39 6.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.514 1.134 . . . . 0.0 109.316 179.995 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' B' B ' 41' ' ' ARG . . . . . . . . . . . . . 7.1 mmm180 52.89 -83.79 0.01 OUTLIER 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.504 1.127 . . . . 0.0 110.327 -179.991 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 42' ' ' GLY . . . . . 0.544 ' N ' ' O ' ' B' ' 40' ' ' ILE . . . -162.27 27.02 0.25 Allowed Glycine 0 CA--C 1.53 0.98 0 O-C-N 124.498 1.124 . . . . 0.0 110.986 -179.983 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 43' ' ' VAL . . . . . . . . . . . . . 1.0 OUTLIER -129.64 128.4 65.64 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.51 0 O-C-N 124.499 0.764 . . . . 0.0 109.275 -179.982 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 44' ' ' LEU . . . . . . . . . . . . . 2.4 tp -100.22 109.04 21.27 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.487 1.117 . . . . 0.0 109.34 179.929 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 45' ' ' VAL . . . . . . . . . . . . . 2.2 t -96.52 86.34 1.63 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.494 1.121 . . . . 0.0 109.311 -179.984 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' B' B ' 46' ' ' ARG . . . . . 0.451 ' NH2' ' OH ' ' B' ' 35' ' ' TYR . 2.2 ttm180 -115.06 149.09 38.03 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.532 1.145 . . . . 0.0 110.31 179.989 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 47' ' ' TYR . . . . . . . . . . . . . 1.0 OUTLIER -139.64 143.8 37.37 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.53 1.144 . . . . 0.0 111.018 179.995 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 48' ' ' ARG . . . . . 0.414 ' HD3' ' NH2' ' B' ' 49' ' ' ARG . 0.0 OUTLIER -150.28 116.95 5.82 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.49 1.119 . . . . 0.0 110.269 -179.991 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' B' B ' 49' ' ' ARG . . . . . 0.414 ' NH2' ' HD3' ' B' ' 48' ' ' ARG . 1.3 tpp180 179.91 168.72 1.23 Allowed 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.441 1.088 . . . . 0.0 110.304 -179.999 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 50' ' ' CYS . . . . . 0.434 ' HA ' ' O ' ' B' ' 32' ' ' TRP . 48.9 m -147.49 137.78 23.15 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.525 1.14 . . . . 0.0 108.301 -179.991 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' B' B ' 51' ' ' TRP . . . . . 0.412 ' O ' ' HA ' ' B' ' 31' ' ' ARG . 2.5 t90 . . . . . 0 C--N 1.325 -0.496 0 O-C-N 124.488 1.117 . . . . 0.0 108.023 179.995 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . 0.557 ' HG2' ' CZ2' ' A' ' 21' ' ' TRP . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.295 0 N-CA-C 110.262 -0.273 . . . . 0.0 110.262 . . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 2' ' ' TRP . . . . . 0.516 ' CE2' ' HB3' ' A' ' 21' ' ' TRP . 11.9 p-90 -146.41 138.27 24.82 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.475 1.109 . . . . 0.0 108.01 179.997 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . 0.566 ' HB2' ' CH2' ' B' ' 32' ' ' TRP . 1.7 m -128.81 161.39 29.9 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.509 1.13 . . . . 0.0 108.337 179.955 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . 0.458 ' CG1' ' HB2' ' B' ' 33' ' ' CYS . 2.2 m -148.16 118.08 1.25 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.56 1.162 . . . . 0.0 109.252 179.999 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 5' ' ' TYR . . . . . 0.416 ' O ' ' HA ' ' B' ' 34' ' ' VAL . 5.0 m-85 -99.7 159.89 14.71 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.576 1.173 . . . . 0.0 111.005 179.99 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . 0.931 ' HB3' ' HB3' ' A' ' 17' ' ' TYR . . . -150.37 146.81 26.94 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.524 1.14 . . . . 0.0 109.31 -179.975 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 7' ' ' TYR . . . . . 0.566 ' CD2' ' HG2' ' A' ' 16' ' ' ARG . 35.3 t80 -149.29 103.54 3.31 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.457 1.098 . . . . 0.0 110.956 -179.993 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . . . . . . . . . 79.0 t -103.25 143.93 14.65 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.509 0 O-C-N 124.522 1.139 . . . . 0.0 109.297 179.973 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 9' ' ' ARG . . . . . 0.959 HH21 HD11 ' B' ' 40' ' ' ILE . 0.0 OUTLIER -154.2 110.75 3.31 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.522 1.139 . . . . 0.0 110.273 179.981 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . 0.472 ' O ' ' N ' ' A' ' 12' ' ' GLY . 1.0 OUTLIER -141.14 148.03 21.85 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.513 1.133 . . . . 0.0 109.34 179.99 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 7.3 mmt180 59.64 -81.02 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.499 1.124 . . . . 0.0 110.296 179.988 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 12' ' ' GLY . . . . . 0.472 ' N ' ' O ' ' A' ' 10' ' ' ILE . . . -165.53 27.82 0.19 Allowed Glycine 0 CA--C 1.529 0.968 0 O-C-N 124.499 1.124 . . . . 0.0 110.98 -179.975 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 38.0 t -122.67 123.02 67.42 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.435 0.726 . . . . 0.0 109.255 -179.99 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . 0.582 HD12 ' N ' ' A' ' 15' ' ' VAL . 0.4 OUTLIER -101.7 113.26 26.26 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.486 1.116 . . . . 0.0 109.263 -179.991 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 15' ' ' VAL . . . . . 0.582 ' N ' HD12 ' A' ' 14' ' ' LEU . 2.9 t -112.34 91.34 1.71 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.483 1.114 . . . . 0.0 109.318 179.982 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . 0.566 ' HG2' ' CD2' ' A' ' 7' ' ' TYR . 38.2 mtp180 -92.25 115.79 28.39 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.552 1.157 . . . . 0.0 110.344 179.987 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . 0.931 ' HB3' ' HB3' ' A' ' 6' ' ' ALA . 3.5 t80 -107.66 154.62 21.19 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.437 1.085 . . . . 0.0 111.011 -179.965 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 0.1 OUTLIER -151.69 92.68 1.78 Allowed 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.532 1.145 . . . . 0.0 110.276 -179.957 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . 0.43 ' HD3' ' N ' ' A' ' 20' ' ' CYS . 1.6 tmt_? -100.58 152.59 20.24 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.495 1.122 . . . . 0.0 110.265 -179.979 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 20' ' ' CYS . . . . . 0.43 ' N ' ' HD3' ' A' ' 19' ' ' ARG . 97.8 m -150.53 176.09 11.29 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.501 1.125 . . . . 0.0 108.32 179.976 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 21' ' ' TRP . . . . . 0.645 ' C ' ' CE3' ' A' ' 21' ' ' TRP . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.489 0 N-CA-C 107.983 -1.117 . . . . 0.0 107.983 -179.969 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 31' ' ' ARG . . . . . 0.421 ' O ' ' HA ' ' A' ' 2' ' ' TRP . 0.7 OUTLIER . . . . . 0 N--CA 1.454 -0.266 0 N-CA-C 110.3 -0.259 . . . . 0.0 110.3 . . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 32' ' ' TRP . . . . . 0.566 ' CH2' ' HB2' ' A' ' 3' ' ' CYS . 33.5 m95 -137.91 151.79 48.35 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.482 1.114 . . . . 0.0 108.016 179.994 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 33' ' ' CYS . . . . . 0.458 ' HB2' ' CG1' ' A' ' 4' ' ' VAL . 1.7 m -149.17 156.87 42.82 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.505 1.128 . . . . 0.0 108.288 -179.969 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 34' ' ' VAL . . . . . 0.794 HG21 ' CE2' ' B' ' 47' ' ' TYR . 16.4 m -150.38 122.23 1.22 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.525 1.141 . . . . 0.0 109.313 179.986 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 35' ' ' TYR . . . . . 0.491 ' O ' ' HA ' ' A' ' 6' ' ' ALA . 0.9 OUTLIER -132.26 112.24 12.07 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.522 1.138 . . . . 0.0 111.029 -179.991 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' B' B ' 36' ' ' ALA . . . . . 0.479 ' HB1' ' O ' ' A' ' 7' ' ' TYR . . . -128.79 151.3 49.73 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.489 1.118 . . . . 0.0 109.293 -179.933 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 37' ' ' TYR . . . . . 0.52 ' OH ' HD22 ' B' ' 44' ' ' LEU . 17.4 t80 -138.53 81.96 1.88 Allowed 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.511 1.132 . . . . 0.0 110.946 -179.957 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 38' ' ' VAL . . . . . 0.829 HG22 ' HB3' ' A' ' 9' ' ' ARG . 90.9 t -104.21 144.39 14.47 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.486 0 O-C-N 124.484 1.115 . . . . 0.0 109.272 -179.992 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 39' ' ' ARG . . . . . . . . . . . . . 5.7 ttp85 -133.25 137.61 46.15 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.53 1.144 . . . . 0.0 110.302 179.934 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 40' ' ' ILE . . . . . 0.959 HD11 HH21 ' A' ' 9' ' ' ARG . 1.5 mt -141.54 149.83 19.98 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.532 1.145 . . . . 0.0 109.293 -179.995 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 41' ' ' ARG . . . . . . . . . . . . . 1.9 mmm180 49.62 -88.66 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.479 1.112 . . . . 0.0 110.272 179.983 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' B' B ' 42' ' ' GLY . . . . . 0.504 ' N ' ' O ' ' B' ' 40' ' ' ILE . . . -153.76 33.78 0.75 Allowed Glycine 0 CA--C 1.53 1.02 0 O-C-N 124.489 1.118 . . . . 0.0 110.974 -179.966 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 43' ' ' VAL . . . . . . . . . . . . . 1.0 OUTLIER -135.46 126.38 44.53 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.494 0 O-C-N 124.506 0.768 . . . . 0.0 109.288 179.993 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 44' ' ' LEU . . . . . 0.627 HD11 ' HG2' ' B' ' 46' ' ' ARG . 2.4 tp -99.65 120.81 40.29 Favored 'General case' 0 C--N 1.326 -0.445 0 O-C-N 124.461 1.101 . . . . 0.0 109.299 -179.961 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 45' ' ' VAL . . . . . 0.404 ' N ' HD12 ' B' ' 44' ' ' LEU . 2.8 t -103.86 105.66 18.81 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.507 0 O-C-N 124.49 1.119 . . . . 0.0 109.253 -179.963 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 46' ' ' ARG . . . . . 0.627 ' HG2' HD11 ' B' ' 44' ' ' LEU . 7.5 mtm180 -107.74 114.89 29.17 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.493 1.12 . . . . 0.0 110.264 -179.998 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 47' ' ' TYR . . . . . 0.794 ' CE2' HG21 ' B' ' 34' ' ' VAL . 7.0 t80 -100.06 139.6 35.5 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.489 1.118 . . . . 0.0 111.013 179.964 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 48' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -150.41 72.03 1.08 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.467 1.105 . . . . 0.0 110.324 179.973 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 49' ' ' ARG . . . . . 0.571 ' HB2' ' CE1' ' B' ' 47' ' ' TYR . 0.0 OUTLIER -101.63 149.78 23.77 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.472 1.108 . . . . 0.0 110.287 -179.996 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' B' B ' 50' ' ' CYS . . . . . 0.567 ' N ' ' CD ' ' B' ' 49' ' ' ARG . 87.4 m -150.76 147.18 26.99 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.489 1.118 . . . . 0.0 108.286 -179.99 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' B' B ' 51' ' ' TRP . . . . . 0.495 ' C ' ' CE3' ' B' ' 51' ' ' TRP . 1.1 t90 . . . . . 0 C--N 1.326 -0.454 0 N-CA-C 107.979 -1.119 . . . . 0.0 107.979 179.997 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 110.268 -0.271 . . . . 0.0 110.268 . . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 2' ' ' TRP . . . . . 0.472 ' HB3' ' CA ' ' B' ' 31' ' ' ARG . 2.5 m95 -134.43 143.13 47.37 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.53 1.144 . . . . 0.0 107.994 -179.989 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . . . . . . . . . 85.3 m -150.28 -175.21 4.99 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.56 1.162 . . . . 0.0 108.299 179.995 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . 0.814 HG22 ' CB ' ' A' ' 19' ' ' ARG . 0.8 OUTLIER -139.24 133.54 39.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.492 1.12 . . . . 0.0 109.315 179.979 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 5' ' ' TYR . . . . . 0.709 ' CE2' ' CZ ' ' A' ' 18' ' ' ARG . 4.6 m-85 -125.4 123.38 39.19 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.494 1.121 . . . . 0.0 110.991 179.961 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . 0.907 ' HB3' ' HB3' ' A' ' 17' ' ' TYR . . . -129.85 143.68 50.93 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.498 1.124 . . . . 0.0 109.289 179.984 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 7' ' ' TYR . . . . . 0.558 ' CD2' ' HD2' ' A' ' 16' ' ' ARG . 5.6 t80 -144.25 110.21 5.37 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.462 1.101 . . . . 0.0 111.015 -179.975 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . 0.418 ' O ' ' CD1' ' A' ' 14' ' ' LEU . 67.1 t -111.3 145.28 17.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.485 0 O-C-N 124.446 1.091 . . . . 0.0 109.269 -179.974 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 9' ' ' ARG . . . . . 0.741 ' HB3' HG22 ' B' ' 38' ' ' VAL . 0.1 OUTLIER -156.34 111.81 2.94 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.505 1.128 . . . . 0.0 110.268 -179.992 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . 0.597 HD11 ' CD1' ' B' ' 37' ' ' TYR . 0.8 OUTLIER -141.64 147.92 21.45 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.547 1.154 . . . . 0.0 109.291 -179.988 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 6.7 mmt-85 60.97 -80.82 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.477 1.111 . . . . 0.0 110.349 -179.969 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 12' ' ' GLY . . . . . 0.455 ' N ' ' O ' ' A' ' 10' ' ' ILE . . . -166.19 28.42 0.19 Allowed Glycine 0 CA--C 1.53 0.995 0 O-C-N 124.467 1.104 . . . . 0.0 110.998 179.991 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 39.4 t -124.82 125.16 69.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.463 0.743 . . . . 0.0 109.3 -179.969 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . 0.545 HD12 ' N ' ' A' ' 15' ' ' VAL . 0.6 OUTLIER -101.25 112.68 25.24 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.439 1.087 . . . . 0.0 109.328 -179.981 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 15' ' ' VAL . . . . . 0.545 ' N ' HD12 ' A' ' 14' ' ' LEU . 2.3 t -111.84 92.24 2.01 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.475 1.109 . . . . 0.0 109.25 -179.939 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . 0.558 ' HD2' ' CD2' ' A' ' 7' ' ' TYR . 0.3 OUTLIER -95.51 113.81 25.5 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.555 1.159 . . . . 0.0 110.334 179.939 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . 0.907 ' HB3' ' HB3' ' A' ' 6' ' ' ALA . 4.4 t80 -102.17 157.04 17.17 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.52 1.138 . . . . 0.0 110.96 -179.967 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . 0.709 ' CZ ' ' CE2' ' A' ' 5' ' ' TYR . 11.8 mmm-85 -149.84 177.09 10.14 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.542 1.151 . . . . 0.0 110.292 179.986 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . 0.814 ' CB ' HG22 ' A' ' 4' ' ' VAL . 0.2 OUTLIER -179.92 158.68 0.77 Allowed 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.541 1.151 . . . . 0.0 110.259 179.995 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 6.5 m -150.8 154.3 37.04 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.466 1.104 . . . . 0.0 108.296 179.977 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 21' ' ' TRP . . . . . . . . . . . . . 5.6 t90 . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.475 1.109 . . . . 0.0 108.028 179.983 . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' B' B ' 31' ' ' ARG . . . . . 0.472 ' CA ' ' HB3' ' A' ' 2' ' ' TRP . 0.7 OUTLIER . . . . . 0 N--CA 1.453 -0.28 0 N-CA-C 110.31 -0.255 . . . . 0.0 110.31 . . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' B' B ' 32' ' ' TRP . . . . . 0.421 ' HB3' ' CD1' ' B' ' 51' ' ' TRP . 30.4 m95 -116.28 87.91 2.78 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.539 1.149 . . . . 0.0 108.008 179.967 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' B' B ' 33' ' ' CYS . . . . . 0.459 ' HA ' ' CB ' ' B' ' 50' ' ' CYS . 1.6 m -89.39 151.62 21.95 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.508 1.13 . . . . 0.0 108.3 -179.997 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' B' B ' 34' ' ' VAL . . . . . 0.434 ' O ' HG23 ' B' ' 34' ' ' VAL . 2.4 m -150.3 117.51 0.8 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.485 1.116 . . . . 0.0 109.32 179.988 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' B' B ' 35' ' ' TYR . . . . . 0.465 ' O ' ' HA ' ' A' ' 6' ' ' ALA . 0.4 OUTLIER -143.31 120.35 11.39 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.477 1.11 . . . . 0.0 111.008 -179.982 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' B' B ' 36' ' ' ALA . . . . . 0.541 ' HB1' ' O ' ' A' ' 7' ' ' TYR . . . -137.32 150.9 48.08 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.471 1.107 . . . . 0.0 109.335 179.958 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' B' B ' 37' ' ' TYR . . . . . 0.597 ' CD1' HD11 ' A' ' 10' ' ' ILE . 17.1 t80 -141.11 78.67 1.66 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.434 1.084 . . . . 0.0 111.032 -179.956 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' B' B ' 38' ' ' VAL . . . . . 0.741 HG22 ' HB3' ' A' ' 9' ' ' ARG . 88.4 t -98.33 141.36 16.37 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.501 0 O-C-N 124.524 1.14 . . . . 0.0 109.322 -179.99 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' B' B ' 39' ' ' ARG . . . . . . . . . . . . . 1.1 ttt180 -139.94 136.11 33.49 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.469 1.106 . . . . 0.0 110.263 -179.98 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 40' ' ' ILE . . . . . 0.55 ' O ' ' N ' ' B' ' 42' ' ' GLY . 0.1 OUTLIER -150.77 158.44 5.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.498 1.124 . . . . 0.0 109.283 179.993 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' B' B ' 41' ' ' ARG . . . . . 0.409 ' N ' ' CG2' ' B' ' 40' ' ' ILE . 5.8 mmp_? 51.08 -85.3 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.492 1.12 . . . . 0.0 110.303 179.999 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' B' B ' 42' ' ' GLY . . . . . 0.55 ' N ' ' O ' ' B' ' 40' ' ' ILE . . . -160.69 28.03 0.31 Allowed Glycine 0 CA--C 1.53 0.978 0 O-C-N 124.519 1.137 . . . . 0.0 111.011 -179.988 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' B' B ' 43' ' ' VAL . . . . . . . . . . . . . 0.9 OUTLIER -130.53 124.57 57.43 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.438 0.728 . . . . 0.0 109.326 179.999 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' B' B ' 44' ' ' LEU . . . . . . . . . . . . . 1.8 tp -100.55 113.73 26.77 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.523 1.139 . . . . 0.0 109.29 -179.968 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 45' ' ' VAL . . . . . . . . . . . . . 2.1 t -103.78 93.58 2.72 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.486 1.116 . . . . 0.0 109.308 179.985 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 46' ' ' ARG . . . . . 0.557 ' HD2' ' CE2' ' B' ' 37' ' ' TYR . 6.9 ptm180 -111.53 152.13 27.87 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.508 1.13 . . . . 0.0 110.319 179.995 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' B' B ' 47' ' ' TYR . . . . . 0.434 ' O ' ' HA ' ' B' ' 35' ' ' TYR . 4.5 t80 -139.74 144.52 37.51 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.489 1.118 . . . . 0.0 110.99 -179.974 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' B' B ' 48' ' ' ARG . . . . . . . . . . . . . 1.9 ptt85 -151.26 111.54 4.14 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.525 1.14 . . . . 0.0 110.3 -179.978 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' B' B ' 49' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER 179.8 163.46 1.03 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.468 1.105 . . . . 0.0 110.257 179.997 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' B' B ' 50' ' ' CYS . . . . . 0.459 ' CB ' ' HA ' ' B' ' 33' ' ' CYS . 3.4 m -146.54 161.57 40.2 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.464 1.102 . . . . 0.0 108.316 179.99 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' B' B ' 51' ' ' TRP . . . . . 0.421 ' CD1' ' HB3' ' B' ' 32' ' ' TRP . 3.1 m95 . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.538 1.149 . . . . 0.0 107.97 -179.974 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 3.0 mmt180 . . . . . 0 N--CA 1.454 -0.266 0 N-CA-C 110.258 -0.275 . . . . 0.0 110.258 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 2' ' ' TRP . . . . . 0.598 ' CE3' ' N ' ' B' ' 31' ' ' ARG . 2.7 m95 -108.58 125.74 52.18 Favored 'General case' 0 C--N 1.325 -0.471 0 N-CA-C 107.974 -1.121 . . . . 0.0 107.974 -179.983 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . 0.568 ' HB2' ' CH2' ' B' ' 32' ' ' TRP . 1.7 m -146.41 159.01 43.94 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.534 1.146 . . . . 0.0 108.282 -179.984 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . 0.575 HG22 ' HB3' ' A' ' 19' ' ' ARG . 2.7 m -144.61 123.0 5.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.467 0 O-C-N 124.483 1.114 . . . . 0.0 109.297 -179.956 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 2.5 m-85 -114.16 142.68 45.94 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.477 1.111 . . . . 0.0 110.965 -179.971 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . 0.941 ' HB3' ' HB3' ' A' ' 17' ' ' TYR . . . -134.83 137.5 43.37 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.437 1.086 . . . . 0.0 109.329 179.969 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 7' ' ' TYR . . . . . 1.021 ' CE2' HG21 ' B' ' 38' ' ' VAL . 20.7 t80 -133.95 97.31 3.85 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.49 1.119 . . . . 0.0 111.023 -179.998 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . 0.411 ' O ' ' CD1' ' A' ' 14' ' ' LEU . 76.9 t -102.24 141.77 17.8 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.529 1.143 . . . . 0.0 109.277 -179.99 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 9' ' ' ARG . . . . . 0.831 ' HB3' HG22 ' B' ' 38' ' ' VAL . 9.3 ttt180 -157.53 113.25 2.82 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.48 1.113 . . . . 0.0 110.323 -179.985 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . 0.455 ' O ' ' N ' ' A' ' 12' ' ' GLY . 1.2 mt -144.94 151.56 15.29 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.491 0 O-C-N 124.552 1.157 . . . . 0.0 109.294 179.978 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . 0.409 ' N ' ' HD3' ' A' ' 11' ' ' ARG . 6.7 mmt180 60.69 -81.13 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.49 1.119 . . . . 0.0 110.288 -179.995 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 12' ' ' GLY . . . . . 0.455 ' N ' ' O ' ' A' ' 10' ' ' ILE . . . -167.46 28.58 0.17 Allowed Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.514 1.134 . . . . 0.0 110.967 -179.974 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 40.9 t -127.05 126.84 68.92 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.516 0 O-C-N 124.48 0.753 . . . . 0.0 109.319 -179.995 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . 0.597 HD11 ' HG3' ' A' ' 16' ' ' ARG . 0.7 OUTLIER -101.01 113.21 26.0 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.528 1.143 . . . . 0.0 109.315 -179.995 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 15' ' ' VAL . . . . . 0.574 ' N ' HD12 ' A' ' 14' ' ' LEU . 1.7 t -112.53 91.63 1.81 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.49 0 O-C-N 124.504 1.128 . . . . 0.0 109.325 -179.998 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . 0.597 ' HG3' HD11 ' A' ' 14' ' ' LEU . 29.8 mtp180 -95.37 109.84 21.95 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.524 1.14 . . . . 0.0 110.283 -179.96 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . 0.941 ' HB3' ' HB3' ' A' ' 6' ' ' ALA . 4.1 t80 -96.48 156.25 16.42 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.465 1.103 . . . . 0.0 111.029 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 5.5 ptp180 -151.19 163.28 39.21 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.46 1.1 . . . . 0.0 110.308 179.977 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . 0.575 ' HB3' HG22 ' A' ' 4' ' ' VAL . 0.0 OUTLIER 179.97 152.3 0.45 Allowed 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.476 1.11 . . . . 0.0 110.279 -179.98 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 82.0 m -150.29 167.67 26.32 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.47 1.106 . . . . 0.0 108.33 179.993 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 21' ' ' TRP . . . . . . . . . . . . . 1.8 m-90 . . . . . 0 C--N 1.325 -0.477 0 N-CA-C 107.998 -1.112 . . . . 0.0 107.998 -179.978 . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' B' B ' 31' ' ' ARG . . . . . 0.598 ' N ' ' CE3' ' A' ' 2' ' ' TRP . 6.0 mpt_? . . . . . 0 N--CA 1.453 -0.282 0 N-CA-C 110.248 -0.278 . . . . 0.0 110.248 . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 32' ' ' TRP . . . . . 0.568 ' CH2' ' HB2' ' A' ' 3' ' ' CYS . 31.4 m95 -125.28 153.55 43.06 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.531 1.145 . . . . 0.0 107.96 -179.985 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 33' ' ' CYS . . . . . 0.465 ' HB2' ' CG1' ' A' ' 4' ' ' VAL . 1.6 m -149.58 154.73 39.14 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.478 1.111 . . . . 0.0 108.309 -179.967 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 34' ' ' VAL . . . . . 0.891 HG21 ' CZ ' ' B' ' 47' ' ' TYR . 35.0 m -150.35 124.87 1.62 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.482 1.114 . . . . 0.0 109.348 179.979 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 35' ' ' TYR . . . . . 0.462 ' O ' ' HA ' ' A' ' 6' ' ' ALA . 2.1 t80 -141.58 108.14 5.33 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.469 1.106 . . . . 0.0 110.997 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 36' ' ' ALA . . . . . 0.432 ' HB1' ' O ' ' A' ' 7' ' ' TYR . . . -129.12 136.78 50.67 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.464 1.103 . . . . 0.0 109.321 179.997 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 37' ' ' TYR . . . . . 0.557 ' CZ ' HD21 ' B' ' 44' ' ' LEU . 13.7 t80 -128.58 78.21 1.83 Allowed 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.502 1.126 . . . . 0.0 110.988 179.961 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 38' ' ' VAL . . . . . 1.021 HG21 ' CE2' ' A' ' 7' ' ' TYR . 87.6 t -99.51 142.45 15.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.477 0 O-C-N 124.559 1.162 . . . . 0.0 109.259 -179.99 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 39' ' ' ARG . . . . . . . . . . . . . 1.4 ttp85 -139.44 136.17 34.35 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.523 1.139 . . . . 0.0 110.303 -179.978 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 40' ' ' ILE . . . . . 0.53 ' O ' ' N ' ' B' ' 42' ' ' GLY . 0.4 OUTLIER -150.02 157.74 6.04 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.461 0 O-C-N 124.481 1.113 . . . . 0.0 109.327 -179.983 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' B' B ' 41' ' ' ARG . . . . . 0.402 ' N ' ' CG2' ' B' ' 40' ' ' ILE . 10.1 mmm180 52.9 -84.5 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.467 1.104 . . . . 0.0 110.287 -179.997 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 42' ' ' GLY . . . . . 0.53 ' N ' ' O ' ' B' ' 40' ' ' ILE . . . -162.1 26.86 0.25 Allowed Glycine 0 CA--C 1.53 0.981 0 O-C-N 124.471 1.107 . . . . 0.0 110.948 -179.984 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 43' ' ' VAL . . . . . . . . . . . . . 0.9 OUTLIER -130.85 123.53 54.55 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.456 0.739 . . . . 0.0 109.335 179.946 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 44' ' ' LEU . . . . . 0.65 HD11 ' HG2' ' B' ' 46' ' ' ARG . 2.0 tp -100.53 115.21 29.59 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.529 1.143 . . . . 0.0 109.302 -179.98 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 45' ' ' VAL . . . . . . . . . . . . . 3.1 t -97.55 106.18 18.22 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.515 1.134 . . . . 0.0 109.286 -179.963 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 46' ' ' ARG . . . . . 0.65 ' HG2' HD11 ' B' ' 44' ' ' LEU . 0.4 OUTLIER -109.63 113.49 26.31 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.472 1.107 . . . . 0.0 110.349 179.958 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' B' B ' 47' ' ' TYR . . . . . 0.891 ' CZ ' HG21 ' B' ' 34' ' ' VAL . 5.2 t80 -100.25 135.52 41.55 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.452 1.095 . . . . 0.0 111.0 -179.979 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 48' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -150.47 117.93 6.09 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.491 1.12 . . . . 0.0 110.293 -179.996 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 49' ' ' ARG . . . . . . . . . . . . . 4.7 tpp180 -165.51 160.48 17.82 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.538 1.149 . . . . 0.0 110.303 -179.971 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' B' B ' 50' ' ' CYS . . . . . 0.448 ' HA ' ' O ' ' B' ' 32' ' ' TRP . 81.1 m -151.3 146.16 25.84 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.53 1.144 . . . . 0.0 108.307 179.974 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' B' B ' 51' ' ' TRP . . . . . 0.432 ' C ' ' CE3' ' B' ' 51' ' ' TRP . 3.4 t90 . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.51 1.131 . . . . 0.0 107.964 -179.985 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.324 0 N-CA-C 110.317 -0.253 . . . . 0.0 110.317 . . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 2' ' ' TRP . . . . . 0.44 ' CE3' ' HB2' ' B' ' 31' ' ' ARG . 1.2 t-105 -133.92 113.49 12.26 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.508 1.13 . . . . 0.0 108.002 -179.972 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . 0.611 ' HB2' ' CZ2' ' B' ' 32' ' ' TRP . 1.8 m -129.81 165.12 22.61 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.52 1.138 . . . . 0.0 108.336 179.962 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . 0.568 HG22 ' HB3' ' A' ' 19' ' ' ARG . 2.5 m -150.17 121.6 1.2 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.532 1.145 . . . . 0.0 109.272 -179.968 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 3.1 m-85 -113.43 144.02 43.5 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.523 1.139 . . . . 0.0 111.001 -179.994 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . 0.951 ' HB3' ' HB3' ' A' ' 17' ' ' TYR . . . -140.48 143.04 35.28 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.512 1.133 . . . . 0.0 109.26 -179.966 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 7' ' ' TYR . . . . . 0.567 ' CD2' ' HG2' ' A' ' 16' ' ' ARG . 9.4 t80 -146.15 107.65 4.26 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.441 1.088 . . . . 0.0 111.021 179.985 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . 0.996 HG13 ' HB3' ' B' ' 37' ' ' TYR . 31.7 t -111.14 133.11 57.77 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.505 0 O-C-N 124.456 1.097 . . . . 0.0 109.294 -179.988 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 9' ' ' ARG . . . . . 0.694 HH21 HD11 ' B' ' 40' ' ' ILE . 1.2 ttt85 -147.48 121.51 9.43 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.531 1.144 . . . . 0.0 110.246 -179.965 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . 0.472 ' O ' ' N ' ' A' ' 12' ' ' GLY . 1.3 mt -150.63 151.5 12.48 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.519 1.137 . . . . 0.0 109.285 179.937 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 3.9 mpt_? 58.59 -82.89 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.505 1.128 . . . . 0.0 110.294 179.989 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 12' ' ' GLY . . . . . 0.472 ' N ' ' O ' ' A' ' 10' ' ' ILE . . . -159.96 25.62 0.31 Allowed Glycine 0 CA--C 1.53 0.99 0 O-C-N 124.49 1.119 . . . . 0.0 110.952 -179.976 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 48.0 t -118.12 151.86 20.18 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.468 0.746 . . . . 0.0 109.291 -179.996 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . 0.717 HD12 ' N ' ' A' ' 15' ' ' VAL . 0.4 OUTLIER -139.52 116.26 10.81 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.458 1.099 . . . . 0.0 109.322 -179.987 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 15' ' ' VAL . . . . . 0.717 ' N ' HD12 ' A' ' 14' ' ' LEU . 1.5 t -121.58 95.08 3.28 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.477 1.11 . . . . 0.0 109.352 -179.982 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . 0.677 ' NH2' HH21 ' A' ' 18' ' ' ARG . 0.3 OUTLIER -90.03 103.23 15.92 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.484 1.115 . . . . 0.0 110.322 -179.96 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . 0.951 ' HB3' ' HB3' ' A' ' 6' ' ' ALA . 3.1 t80 -89.91 153.22 20.79 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.538 1.149 . . . . 0.0 110.974 -179.959 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . 0.677 HH21 ' NH2' ' A' ' 16' ' ' ARG . 0.0 OUTLIER -151.92 163.79 38.51 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.462 1.101 . . . . 0.0 110.294 179.985 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . 0.568 ' HB3' HG22 ' A' ' 4' ' ' VAL . 0.0 OUTLIER 179.77 150.08 0.34 Allowed 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.524 1.14 . . . . 0.0 110.282 -179.983 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 71.7 m -150.64 145.44 25.87 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.489 1.118 . . . . 0.0 108.286 -179.984 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 21' ' ' TRP . . . . . 0.481 ' C ' ' CE3' ' A' ' 21' ' ' TRP . 1.7 t90 . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.51 1.131 . . . . 0.0 108.031 -179.994 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' B' B ' 31' ' ' ARG . . . . . 0.44 ' HB2' ' CE3' ' A' ' 2' ' ' TRP . 0.6 OUTLIER . . . . . 0 N--CA 1.453 -0.312 0 N-CA-C 110.29 -0.263 . . . . 0.0 110.29 . . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 32' ' ' TRP . . . . . 0.611 ' CZ2' ' HB2' ' A' ' 3' ' ' CYS . 18.3 m95 -144.09 105.1 4.21 Favored 'General case' 0 C--N 1.325 -0.487 0 N-CA-C 107.991 -1.114 . . . . 0.0 107.991 179.999 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 33' ' ' CYS . . . . . . . . . . . . . 1.7 m -89.33 155.17 19.53 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.514 1.134 . . . . 0.0 108.36 179.956 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' B' B ' 34' ' ' VAL . . . . . 0.673 ' CG2' ' CE1' ' B' ' 47' ' ' TYR . 29.4 m -150.36 125.14 1.67 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.487 0 O-C-N 124.502 1.126 . . . . 0.0 109.32 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 35' ' ' TYR . . . . . 0.463 ' O ' ' HA ' ' A' ' 6' ' ' ALA . 2.7 t80 -143.82 107.92 4.74 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.5 1.125 . . . . 0.0 111.007 179.989 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 36' ' ' ALA . . . . . 0.471 ' HB1' ' O ' ' A' ' 7' ' ' TYR . . . -127.88 161.24 29.51 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.496 1.122 . . . . 0.0 109.327 179.98 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 37' ' ' TYR . . . . . 0.996 ' HB3' HG13 ' A' ' 8' ' ' VAL . 7.6 t80 -150.35 77.47 1.3 Allowed 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.571 1.169 . . . . 0.0 111.017 -179.991 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 38' ' ' VAL . . . . . 0.622 HG22 ' HB3' ' A' ' 9' ' ' ARG . 90.9 t -102.9 142.63 16.54 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.459 0 O-C-N 124.483 1.114 . . . . 0.0 109.335 179.99 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 39' ' ' ARG . . . . . . . . . . . . . 7.9 ttp180 -136.3 136.63 39.93 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.53 1.144 . . . . 0.0 110.267 -179.982 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' B' B ' 40' ' ' ILE . . . . . 0.694 HD11 HH21 ' A' ' 9' ' ' ARG . 0.3 OUTLIER -145.74 161.6 11.74 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.465 0 O-C-N 124.482 1.114 . . . . 0.0 109.273 179.997 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' B' B ' 41' ' ' ARG . . . . . 0.458 ' N ' ' CG2' ' B' ' 40' ' ' ILE . 0.2 OUTLIER 42.02 -91.09 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.472 1.108 . . . . 0.0 110.31 179.994 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' B' B ' 42' ' ' GLY . . . . . 0.535 ' N ' ' O ' ' B' ' 40' ' ' ILE . . . -152.19 33.35 0.86 Allowed Glycine 0 CA--C 1.531 1.045 0 O-C-N 124.49 1.119 . . . . 0.0 110.996 -179.972 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 43' ' ' VAL . . . . . . . . . . . . . 0.9 OUTLIER -134.4 119.37 29.78 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.47 0 O-C-N 124.539 0.788 . . . . 0.0 109.277 -179.949 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 44' ' ' LEU . . . . . 0.893 HD21 ' HD3' ' B' ' 46' ' ' ARG . 2.5 tp -100.28 115.68 30.49 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.449 1.093 . . . . 0.0 109.282 -179.98 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 45' ' ' VAL . . . . . . . . . . . . . 3.2 t -101.35 106.82 20.21 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.488 0 O-C-N 124.51 1.131 . . . . 0.0 109.28 -179.98 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' B' B ' 46' ' ' ARG . . . . . 0.893 ' HD3' HD21 ' B' ' 44' ' ' LEU . 62.2 mtm180 -116.58 112.17 20.94 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.434 1.084 . . . . 0.0 110.294 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 47' ' ' TYR . . . . . 0.673 ' CE1' ' CG2' ' B' ' 34' ' ' VAL . 2.0 t80 -100.14 135.44 41.57 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.55 1.156 . . . . 0.0 110.972 -179.995 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 48' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER -150.77 105.72 3.31 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.505 1.128 . . . . 0.0 110.259 179.978 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 49' ' ' ARG . . . . . 0.438 ' O ' HG22 ' B' ' 34' ' ' VAL . 3.8 tpp180 179.81 168.57 1.2 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.52 1.137 . . . . 0.0 110.272 179.968 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 50' ' ' CYS . . . . . 0.45 ' HA ' ' O ' ' B' ' 32' ' ' TRP . 3.2 m -143.56 154.71 43.87 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.507 1.129 . . . . 0.0 108.291 -180.0 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' B' B ' 51' ' ' TRP . . . . . . . . . . . . . 21.3 t90 . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.53 1.144 . . . . 0.0 108.002 -179.981 . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 110.298 -0.26 . . . . 0.0 110.298 . . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 2' ' ' TRP . . . . . 0.475 ' HB3' ' CA ' ' B' ' 31' ' ' ARG . 2.8 m95 -134.67 144.67 47.96 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.494 1.121 . . . . 0.0 107.997 -179.991 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . 0.411 ' HA ' ' HA ' ' A' ' 20' ' ' CYS . 68.4 m -149.94 -175.52 5.08 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.519 1.137 . . . . 0.0 108.335 179.979 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . 0.713 HG22 ' CB ' ' A' ' 19' ' ' ARG . 0.8 OUTLIER -143.63 130.89 17.7 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.508 0 O-C-N 124.526 1.141 . . . . 0.0 109.272 -179.974 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 5' ' ' TYR . . . . . 0.401 ' O ' ' HA ' ' B' ' 34' ' ' VAL . 12.4 m-85 -123.56 126.47 46.72 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.491 1.119 . . . . 0.0 111.005 179.974 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . 0.832 ' HB3' ' HB3' ' A' ' 17' ' ' TYR . . . -127.59 148.54 50.36 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.495 1.122 . . . . 0.0 109.289 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 7' ' ' TYR . . . . . 0.524 ' O ' ' HB1' ' B' ' 36' ' ' ALA . 5.3 t80 -148.68 110.92 4.65 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.507 1.13 . . . . 0.0 111.001 179.991 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . 1.0 HG13 ' HB3' ' B' ' 37' ' ' TYR . 13.9 t -115.47 132.95 63.32 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.463 1.102 . . . . 0.0 109.282 -179.993 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 9' ' ' ARG . . . . . 0.656 ' HB3' HG22 ' B' ' 38' ' ' VAL . 0.2 OUTLIER -147.35 120.19 8.69 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.502 1.126 . . . . 0.0 110.319 179.943 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . 0.462 ' O ' ' N ' ' A' ' 12' ' ' GLY . 1.5 mt -150.13 152.46 11.66 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.485 1.115 . . . . 0.0 109.337 179.997 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . . . . . . . . . 2.8 mpt_? 59.34 -82.9 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.496 1.122 . . . . 0.0 110.292 -179.986 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 12' ' ' GLY . . . . . 0.462 ' N ' ' O ' ' A' ' 10' ' ' ILE . . . -160.85 26.09 0.28 Allowed Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.508 1.13 . . . . 0.0 111.013 -179.986 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 25.8 t -121.21 153.8 24.86 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.495 0 O-C-N 124.504 0.767 . . . . 0.0 109.3 -179.964 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . 0.539 HD12 ' N ' ' A' ' 15' ' ' VAL . 0.8 OUTLIER -139.43 112.1 7.82 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.458 1.099 . . . . 0.0 109.331 -179.986 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 15' ' ' VAL . . . . . 0.539 ' N ' HD12 ' A' ' 14' ' ' LEU . 1.6 t -113.97 94.48 3.15 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.541 1.15 . . . . 0.0 109.275 -179.951 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . 0.466 ' HD2' ' CE2' ' A' ' 7' ' ' TYR . 51.3 mtp180 -90.79 104.95 17.48 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.504 1.127 . . . . 0.0 110.277 179.997 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . 0.832 ' HB3' ' HB3' ' A' ' 6' ' ' ALA . 4.4 t80 -92.45 156.75 16.98 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.425 1.078 . . . . 0.0 111.005 180.0 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . 0.408 ' HG3' ' O ' ' A' ' 17' ' ' TYR . 17.7 mtp180 -150.23 175.23 11.97 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.531 1.144 . . . . 0.0 110.303 179.998 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . 0.713 ' CB ' HG22 ' A' ' 4' ' ' VAL . 0.0 OUTLIER 179.72 156.39 0.6 Allowed 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.453 1.096 . . . . 0.0 110.317 -179.996 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 20' ' ' CYS . . . . . 0.411 ' HA ' ' HA ' ' A' ' 3' ' ' CYS . 22.6 m -148.21 155.25 41.14 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.492 1.12 . . . . 0.0 108.303 -179.94 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 21' ' ' TRP . . . . . . . . . . . . . 1.6 t-105 . . . . . 0 C--N 1.325 -0.458 0 N-CA-C 107.972 -1.121 . . . . 0.0 107.972 -179.983 . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' B' B ' 31' ' ' ARG . . . . . 0.491 ' CG ' ' O ' ' B' ' 51' ' ' TRP . 0.6 OUTLIER . . . . . 0 N--CA 1.453 -0.277 0 N-CA-C 110.251 -0.277 . . . . 0.0 110.251 . . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' B' B ' 32' ' ' TRP . . . . . 0.438 ' O ' ' HA ' ' B' ' 50' ' ' CYS . 29.8 m95 -114.61 85.9 2.33 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.527 1.142 . . . . 0.0 107.995 -179.981 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' B' B ' 33' ' ' CYS . . . . . . . . . . . . . 1.6 m -88.79 151.6 22.29 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.512 1.132 . . . . 0.0 108.289 179.997 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' B' B ' 34' ' ' VAL . . . . . 0.859 HG21 ' CE2' ' B' ' 47' ' ' TYR . 3.2 m -150.63 120.66 0.99 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.466 0 O-C-N 124.519 1.137 . . . . 0.0 109.288 -179.979 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' B' B ' 35' ' ' TYR . . . . . 0.45 ' O ' ' HA ' ' A' ' 6' ' ' ALA . 4.0 t80 -144.53 114.95 7.59 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.488 1.117 . . . . 0.0 110.985 179.994 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' B' B ' 36' ' ' ALA . . . . . 0.524 ' HB1' ' O ' ' A' ' 7' ' ' TYR . . . -133.96 157.64 45.54 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.471 1.107 . . . . 0.0 109.305 179.973 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' B' B ' 37' ' ' TYR . . . . . 1.0 ' HB3' HG13 ' A' ' 8' ' ' VAL . 17.7 t80 -146.81 80.22 1.54 Allowed 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.515 1.134 . . . . 0.0 110.988 -179.973 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' B' B ' 38' ' ' VAL . . . . . 0.656 HG22 ' HB3' ' A' ' 9' ' ' ARG . 84.7 t -103.81 138.1 29.73 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.489 0 O-C-N 124.466 1.104 . . . . 0.0 109.288 179.997 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' B' B ' 39' ' ' ARG . . . . . . . . . . . . . 11.1 ttp180 -127.44 137.35 52.68 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.548 1.155 . . . . 0.0 110.258 -179.964 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' B' B ' 40' ' ' ILE . . . . . 0.601 ' CD1' HH21 ' A' ' 9' ' ' ARG . 1.4 mt -140.49 138.7 36.07 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.457 0 O-C-N 124.488 1.117 . . . . 0.0 109.279 -179.984 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' B' B ' 41' ' ' ARG . . . . . . . . . . . . . 18.7 mmm180 58.33 -82.42 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.499 1.125 . . . . 0.0 110.266 179.992 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' B' B ' 42' ' ' GLY . . . . . 0.488 ' N ' ' O ' ' B' ' 40' ' ' ILE . . . -157.77 24.47 0.42 Allowed Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.486 1.116 . . . . 0.0 111.009 -179.983 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' B' B ' 43' ' ' VAL . . . . . . . . . . . . . 0.9 OUTLIER -123.81 124.97 70.39 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.502 0 O-C-N 124.486 0.756 . . . . 0.0 109.312 -179.986 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' B' B ' 44' ' ' LEU . . . . . 0.546 HD22 ' OH ' ' B' ' 37' ' ' TYR . 2.3 tp -100.25 118.28 36.23 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.533 1.146 . . . . 0.0 109.295 -179.991 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' B' B ' 45' ' ' VAL . . . . . . . . . . . . . 2.5 t -108.49 92.56 2.11 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.49 1.119 . . . . 0.0 109.241 -179.975 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' B' B ' 46' ' ' ARG . . . . . 0.46 ' HD2' ' CE2' ' B' ' 37' ' ' TYR . 7.4 ptm180 -110.16 121.13 44.55 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.522 1.139 . . . . 0.0 110.321 179.941 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' B' B ' 47' ' ' TYR . . . . . 0.859 ' CE2' HG21 ' B' ' 34' ' ' VAL . 4.0 t80 -100.31 144.54 29.2 Favored 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.528 1.143 . . . . 0.0 111.017 179.983 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' B' B ' 48' ' ' ARG . . . . . 0.45 ' NH1' HH21 ' B' ' 46' ' ' ARG . 2.3 ptt180 -150.39 119.65 6.82 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.462 1.101 . . . . 0.0 110.328 -179.999 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' B' B ' 49' ' ' ARG . . . . . 0.592 ' CZ ' ' CE3' ' B' ' 51' ' ' TRP . 0.0 OUTLIER -178.49 149.52 0.5 Allowed 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.456 1.098 . . . . 0.0 110.27 -179.978 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' B' B ' 50' ' ' CYS . . . . . 0.561 ' N ' ' CD ' ' B' ' 49' ' ' ARG . 60.9 m -141.95 136.43 30.37 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.45 1.094 . . . . 0.0 108.303 -179.993 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' B' B ' 51' ' ' TRP . . . . . 0.592 ' CE3' ' CZ ' ' B' ' 49' ' ' ARG . 1.4 t-105 . . . . . 0 C--N 1.325 -0.458 0 O-C-N 124.49 1.119 . . . . 0.0 108.001 -179.979 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 1' ' ' ARG . . . . . 0.444 ' N ' ' CD ' ' A' ' 1' ' ' ARG . 6.5 mpt_? . . . . . 0 N--CA 1.452 -0.33 0 N-CA-C 110.315 -0.254 . . . . 0.0 110.315 . . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 2' ' ' TRP . . . . . 0.653 ' CE3' ' N ' ' B' ' 31' ' ' ARG . 2.5 m95 -110.2 127.56 55.01 Favored 'General case' 0 C--N 1.324 -0.5 0 N-CA-C 108.011 -1.107 . . . . 0.0 108.011 179.973 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 3' ' ' CYS . . . . . 0.579 ' HB2' ' CZ2' ' B' ' 32' ' ' TRP . 1.8 m -106.68 160.33 15.54 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.527 1.142 . . . . 0.0 108.285 -179.998 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 4' ' ' VAL . . . . . 0.987 HG23 ' HB3' ' A' ' 19' ' ' ARG . 0.4 OUTLIER -145.71 112.8 1.23 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.471 0 O-C-N 124.469 1.106 . . . . 0.0 109.343 179.971 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 5' ' ' TYR . . . . . . . . . . . . . 3.0 m-85 -114.8 156.82 24.18 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.563 1.164 . . . . 0.0 110.977 -179.971 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . 0.976 ' HB3' ' HB3' ' A' ' 17' ' ' TYR . . . -150.51 145.7 26.15 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.49 1.119 . . . . 0.0 109.323 179.942 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 7' ' ' TYR . . . . . 0.563 ' O ' ' HB1' ' B' ' 36' ' ' ALA . 0.7 OUTLIER -150.65 111.78 4.36 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.495 1.122 . . . . 0.0 111.055 179.966 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 8' ' ' VAL . . . . . 0.859 HG13 ' HB3' ' B' ' 37' ' ' TYR . 39.6 t -115.67 141.42 32.97 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.493 0 O-C-N 124.523 1.14 . . . . 0.0 109.302 -179.97 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 9' ' ' ARG . . . . . 0.69 HH21 HG13 ' B' ' 40' ' ' ILE . 0.4 OUTLIER -159.88 114.96 2.36 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.493 1.121 . . . . 0.0 110.312 179.977 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 10' ' ' ILE . . . . . 0.491 HD11 ' CD1' ' B' ' 37' ' ' TYR . 1.4 mt -144.23 170.35 8.46 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.474 0 O-C-N 124.489 1.118 . . . . 0.0 109.298 179.978 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 11' ' ' ARG . . . . . 0.451 ' H ' HG22 ' A' ' 10' ' ' ILE . 3.2 mpt_? 39.81 -94.69 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.455 1.097 . . . . 0.0 110.284 -179.982 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 12' ' ' GLY . . . . . 0.487 ' N ' ' O ' ' A' ' 10' ' ' ILE . . . -142.87 13.78 2.4 Favored Glycine 0 CA--C 1.53 0.994 0 O-C-N 124.445 1.091 . . . . 0.0 111.016 -179.98 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 13' ' ' VAL . . . . . . . . . . . . . 58.9 t -103.65 151.45 6.53 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.453 0 O-C-N 124.499 0.764 . . . . 0.0 109.29 -179.958 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 14' ' ' LEU . . . . . 0.723 HD11 ' HG3' ' A' ' 16' ' ' ARG . 0.3 OUTLIER -139.44 114.72 9.72 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.546 1.154 . . . . 0.0 109.278 -179.946 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 15' ' ' VAL . . . . . 0.707 ' N ' HD12 ' A' ' 14' ' ' LEU . 1.7 t -125.38 93.86 2.52 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.478 0 O-C-N 124.547 1.155 . . . . 0.0 109.269 179.997 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 16' ' ' ARG . . . . . 0.723 ' HG3' HD11 ' A' ' 14' ' ' LEU . 35.0 mtp180 -97.21 105.55 17.72 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.512 1.133 . . . . 0.0 110.284 -179.989 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 17' ' ' TYR . . . . . 0.976 ' HB3' ' HB3' ' A' ' 6' ' ' ALA . 3.3 t80 -89.96 159.16 17.04 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.457 1.098 . . . . 0.0 111.007 179.996 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 18' ' ' ARG . . . . . . . . . . . . . 2.7 ptp180 -151.11 152.77 33.87 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.516 1.135 . . . . 0.0 110.299 -179.99 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 19' ' ' ARG . . . . . 0.987 ' HB3' HG23 ' A' ' 4' ' ' VAL . 9.0 ttt180 -170.56 146.28 2.71 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.524 1.14 . . . . 0.0 110.33 -179.989 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 20' ' ' CYS . . . . . . . . . . . . . 1.7 m -151.13 141.87 22.78 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.518 1.136 . . . . 0.0 108.282 179.995 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 21' ' ' TRP . . . . . 0.668 ' HE1' HH21 ' A' ' 19' ' ' ARG . 5.7 m-90 . . . . . 0 C--N 1.325 -0.473 0 O-C-N 124.505 1.128 . . . . 0.0 108.043 179.953 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' B' B ' 31' ' ' ARG . . . . . 0.653 ' N ' ' CE3' ' A' ' 2' ' ' TRP . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.283 0 N-CA-C 110.315 -0.254 . . . . 0.0 110.315 . . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' B' B ' 32' ' ' TRP . . . . . 0.579 ' CZ2' ' HB2' ' A' ' 3' ' ' CYS . 28.4 m95 -134.02 95.78 3.5 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.508 1.13 . . . . 0.0 108.037 179.976 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' B' B ' 33' ' ' CYS . . . . . 0.849 ' HB2' HG12 ' A' ' 4' ' ' VAL . 1.7 m -89.73 155.79 18.97 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.473 1.108 . . . . 0.0 108.279 -179.964 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' B' B ' 34' ' ' VAL . . . . . . . . . . . . . 2.1 m -150.13 137.24 13.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.497 0 O-C-N 124.507 1.13 . . . . 0.0 109.31 179.98 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' B' B ' 35' ' ' TYR . . . . . 0.44 ' O ' ' HA ' ' A' ' 6' ' ' ALA . 4.6 t80 -143.37 103.91 4.18 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.527 1.142 . . . . 0.0 111.011 -179.976 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' B' B ' 36' ' ' ALA . . . . . 0.563 ' HB1' ' O ' ' A' ' 7' ' ' TYR . . . -129.06 160.07 33.94 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.464 1.102 . . . . 0.0 109.297 -179.987 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' B' B ' 37' ' ' TYR . . . . . 0.859 ' HB3' HG13 ' A' ' 8' ' ' VAL . 6.7 t80 -150.35 73.44 1.14 Allowed 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.491 1.119 . . . . 0.0 111.038 179.997 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' B' B ' 38' ' ' VAL . . . . . 0.41 ' HA ' ' O ' ' A' ' 9' ' ' ARG . 60.3 t -94.01 147.66 5.43 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.452 0 O-C-N 124.491 1.119 . . . . 0.0 109.345 179.981 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' B' B ' 39' ' ' ARG . . . . . . . . . . . . . 0.9 OUTLIER -146.14 135.23 22.67 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.493 1.12 . . . . 0.0 110.306 -179.998 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' B' B ' 40' ' ' ILE . . . . . 0.69 HG13 HH21 ' A' ' 9' ' ' ARG . 0.2 OUTLIER -151.21 157.15 5.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.573 1.17 . . . . 0.0 109.313 -179.972 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' B' B ' 41' ' ' ARG . . . . . . . . . . . . . 0.2 OUTLIER 52.59 -84.52 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.48 1.113 . . . . 0.0 110.286 -179.999 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' B' B ' 42' ' ' GLY . . . . . 0.538 ' N ' ' O ' ' B' ' 40' ' ' ILE . . . -161.06 26.45 0.28 Allowed Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.495 1.122 . . . . 0.0 111.01 -179.986 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' B' B ' 43' ' ' VAL . . . . . . . . . . . . . 1.0 OUTLIER -130.45 127.79 62.92 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.517 0.775 . . . . 0.0 109.255 -179.992 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' B' B ' 44' ' ' LEU . . . . . . . . . . . . . 2.4 tp -100.3 112.48 24.81 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.465 1.103 . . . . 0.0 109.339 179.959 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' B' B ' 45' ' ' VAL . . . . . . . . . . . . . 2.1 t -99.37 84.61 1.12 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.472 0 O-C-N 124.492 1.12 . . . . 0.0 109.268 -179.955 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' B' B ' 46' ' ' ARG . . . . . 0.611 HH21 HH21 ' B' ' 48' ' ' ARG . 0.5 OUTLIER -110.92 152.25 26.97 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.478 1.111 . . . . 0.0 110.315 179.986 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' B' B ' 47' ' ' TYR . . . . . 0.418 ' N ' ' CG ' ' B' ' 46' ' ' ARG . 3.4 t80 -139.59 142.95 37.08 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.482 1.114 . . . . 0.0 111.018 -179.976 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' B' B ' 48' ' ' ARG . . . . . 0.611 HH21 HH21 ' B' ' 46' ' ' ARG . 0.0 OUTLIER -150.04 85.68 1.41 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.513 1.133 . . . . 0.0 110.281 179.999 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' B' B ' 49' ' ' ARG . . . . . 0.586 ' NE ' ' HA ' ' B' ' 49' ' ' ARG . 0.0 OUTLIER -170.51 -157.89 0.15 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.46 1.1 . . . . 0.0 110.349 -179.989 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' B' B ' 50' ' ' CYS . . . . . 0.495 ' N ' ' HD3' ' B' ' 49' ' ' ARG . 1.6 m -151.49 -168.13 3.0 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.511 1.132 . . . . 0.0 108.328 179.99 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' B' B ' 51' ' ' TRP . . . . . . . . . . . . . 4.6 t90 . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.489 1.118 . . . . 0.0 108.036 179.962 . . . . . . . . 0 0 . 1 stop_ save_