data_5nwv_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 5nwv _Structure_validation_residue.Date_analyzed 2017-12-01 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 ' 5' ' ' PHE . . . . . . . . . . . . . 7.6 m-85 . . . . . 0 N--CA 1.453 -0.324 0 CA-C-O 120.53 0.205 . . . . 74.52 111.034 . . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -83.57 -31.28 27.69 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.465 1.103 . . . . 64.2 110.966 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -76.9 -24.6 52.51 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.48 0.753 . . . . 74.34 109.308 179.964 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 4.9 mp -58.69 -49.95 75.68 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.483 1.115 . . . . 74.05 109.326 179.988 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -60.4 -42.69 99.04 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.5 1.125 . . . . 73.34 111.048 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -65.25 -29.16 69.92 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.446 0.733 . . . . 74.14 111.002 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 9.0 tp -69.38 -38.71 78.14 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.544 1.152 . . . . 73.52 109.255 179.96 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -67.88 -29.66 68.83 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.504 1.127 . . . . 74.3 109.328 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.482 1.114 . . . . 73.52 109.315 179.995 . . . . . . . . 0 0 . 1 . 001 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 110.333 -0.247 . . . . 74.52 110.333 . . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -57.0 -54.98 40.6 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.44 1.088 . . . . 75.11 110.317 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 86.4 mt-10 -56.87 -29.81 63.28 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.546 1.154 . . . . 71.14 110.324 179.973 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -75.17 -37.81 61.11 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.509 1.131 . . . . 72.12 109.268 179.974 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -65.58 -34.7 78.85 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.441 1.088 . . . . 73.21 109.309 -179.966 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -73.47 -32.31 64.25 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.53 1.144 . . . . 75.13 110.277 179.957 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -72.44 -32.52 66.36 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.539 1.149 . . . . 74.33 109.333 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 3.3 t70 -62.06 -45.08 95.11 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.448 1.092 . . . . 74.4 109.281 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -61.42 -32.41 72.37 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.408 1.067 . . . . 75.31 109.333 179.969 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 30' ' ' TRP . . . . . 0.491 ' O ' ' CD2' ' A' ' 33' ' ' LEU . 86.0 t90 -65.04 -64.71 0.8 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.532 1.145 . . . . 75.54 107.992 -179.978 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.22 -28.07 38.58 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.531 1.144 . . . . 73.55 109.302 -179.951 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER -52.26 -32.12 35.72 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.565 1.165 . . . . 74.23 110.037 179.974 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 33' ' ' LEU . . . . . 0.515 HD11 ' CD1' ' A' ' 34' ' ' TRP . 3.7 pp -52.72 -42.79 65.19 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.486 1.116 . . . . 64.24 109.304 179.992 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 34' ' ' TRP . . . . . 0.515 ' CD1' HD11 ' A' ' 33' ' ' LEU . 74.2 m95 -63.23 -37.92 89.13 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.533 1.146 . . . . 73.24 108.025 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 45.2 m-80 . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.462 1.101 . . . . 71.35 109.354 179.925 . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 18.3 m-85 . . . . . 0 N--CA 1.453 -0.281 0 CA-C-O 120.485 0.183 . . . . 74.3 110.952 . . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -57.28 -33.41 65.34 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.504 1.128 . . . . 73.23 110.948 -179.979 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -64.15 -28.71 69.95 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.512 0.772 . . . . 75.15 109.301 -179.955 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 1.8 tp -70.2 -25.87 63.61 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.557 1.16 . . . . 74.44 109.323 179.926 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -84.04 -23.89 50.51 Favored Glycine 0 CA--C 1.529 0.951 0 O-C-N 124.54 1.15 . . . . 74.44 111.023 179.97 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -85.71 -31.91 22.2 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.484 0.756 . . . . 74.33 110.942 -179.902 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -73.66 -34.4 64.92 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.544 1.153 . . . . 74.43 109.293 179.959 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -75.09 -16.7 60.55 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.427 1.079 . . . . 71.34 109.362 179.951 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.514 0 O-C-N 124.554 1.159 . . . . 70.44 109.374 179.961 . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 50.8 mt-10 . . . . . 0 N--CA 1.454 -0.26 0 N-CA-C 110.33 -0.248 . . . . 71.34 110.33 . . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 16.1 tt0 -63.5 -45.04 92.48 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.503 1.127 . . . . 74.12 110.313 179.999 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 6.7 mt-10 -65.29 -34.51 78.51 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.468 1.105 . . . . 74.31 110.257 179.975 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 2.9 tt -72.85 -35.86 67.32 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.481 1.113 . . . . 74.25 109.315 -179.956 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 17.7 tp -64.56 -45.62 86.31 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.456 1.098 . . . . 73.11 109.295 179.949 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 31.6 mt-10 -61.55 -31.71 71.76 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.516 1.135 . . . . 74.23 110.28 -179.98 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -80.58 -28.83 37.04 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.472 1.108 . . . . 74.52 109.307 -179.964 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -66.53 -57.18 7.84 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.49 1.119 . . . . 72.3 109.314 179.979 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -57.31 -37.4 72.41 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.542 1.151 . . . . 63.33 109.3 179.985 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 30' ' ' TRP . . . . . 0.492 ' O ' ' CD2' ' A' ' 33' ' ' LEU . 86.0 t90 -61.13 -64.69 0.87 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.548 1.155 . . . . 71.42 107.99 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.14 -28.12 37.88 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.511 1.132 . . . . 65.21 109.293 179.975 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 1.7 t -52.3 -32.12 36.22 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.516 1.135 . . . . 73.21 109.964 -179.921 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 33' ' ' LEU . . . . . 0.492 ' CD2' ' O ' ' A' ' 30' ' ' TRP . 3.7 pp -52.68 -41.69 64.09 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.523 1.139 . . . . 73.31 109.38 179.961 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 34' ' ' TRP . . . . . 0.486 ' CD1' HD11 ' A' ' 33' ' ' LEU . 55.9 m95 -59.96 -44.71 94.25 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.557 1.16 . . . . 75.52 108.009 179.973 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 35' ' ' ASN . . . . . 0.47 ' N ' ' ND2' ' A' ' 35' ' ' ASN . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.519 0 O-C-N 124.503 1.127 . . . . 75.23 109.336 179.981 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 N--CA 1.454 -0.265 0 CA-C-O 120.53 0.205 . . . . 74.12 111.04 . . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -70.26 -32.71 68.66 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.565 1.165 . . . . 75.35 110.989 -179.961 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -54.55 -40.8 69.05 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.517 0.775 . . . . 63.31 109.237 -179.961 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 4.1 tp -58.29 -43.51 88.08 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.508 1.13 . . . . 71.52 109.298 -180.0 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -65.54 -47.82 74.12 Favored Glycine 0 CA--C 1.531 1.085 0 O-C-N 124.497 1.123 . . . . 53.14 110.988 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 11.5 t80 -62.57 -31.07 71.82 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.533 0.784 . . . . 75.53 111.034 -179.973 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -72.45 -35.79 68.37 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.531 1.145 . . . . 74.13 109.304 179.941 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -66.92 -20.74 65.96 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.489 1.118 . . . . 72.4 109.259 -179.974 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.532 1.145 . . . . 74.31 109.261 -179.941 . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 22.1 mp0 . . . . . 0 N--CA 1.454 -0.265 0 N-CA-C 110.278 -0.267 . . . . 73.01 110.278 . . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 1.2 tt0 -61.94 -44.06 97.55 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.479 1.112 . . . . 74.23 110.252 -179.925 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 27.9 mm-40 -57.07 -30.81 64.61 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.527 1.142 . . . . 73.42 110.207 -179.981 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 4.1 mm? -72.79 -41.63 64.78 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.522 1.139 . . . . 74.33 109.316 -179.974 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -60.95 -27.58 68.34 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.442 1.089 . . . . 73.24 109.303 -179.996 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 26' ' ' GLU . . . . . 0.409 ' HG3' ' N ' ' A' ' 27' ' ' LEU . 0.0 OUTLIER -69.56 -32.05 70.6 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.515 1.134 . . . . 73.2 110.336 -179.992 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 27' ' ' LEU . . . . . 0.409 ' N ' ' HG3' ' A' ' 26' ' ' GLU . 0.1 OUTLIER -80.18 -29.85 38.73 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.443 1.09 . . . . 73.53 109.302 179.95 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -67.63 -54.49 19.25 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.463 1.102 . . . . 74.3 109.253 -179.958 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 7.7 ptmm? -60.8 -36.49 79.17 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.533 1.146 . . . . 74.21 109.236 -179.917 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 30' ' ' TRP . . . . . 0.502 ' O ' ' CD2' ' A' ' 33' ' ' LEU . 85.8 t90 -61.71 -64.59 0.89 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.539 1.15 . . . . 72.13 108.046 -179.964 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.21 -28.08 38.56 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.496 1.123 . . . . 73.12 109.326 179.948 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 1.7 t -52.21 -32.16 35.3 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.535 1.147 . . . . 75.42 109.996 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 33' ' ' LEU . . . . . 0.563 HD11 ' CD1' ' A' ' 34' ' ' TRP . 3.7 pp -52.69 -35.79 56.03 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.581 1.176 . . . . 75.13 109.288 -179.99 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 34' ' ' TRP . . . . . 0.563 ' CD1' HD11 ' A' ' 33' ' ' LEU . 66.5 m95 -70.36 -56.68 6.1 Favored 'General case' 0 C--N 1.326 -0.424 0 N-CA-C 108.065 -1.087 . . . . 72.25 108.065 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 1.3 m-80 . . . . . 0 C--N 1.325 -0.461 0 O-C-N 124.451 1.094 . . . . 73.13 109.32 179.943 . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 6.5 m-85 . . . . . 0 N--CA 1.452 -0.335 0 CA-C-O 120.499 0.19 . . . . 74.14 111.016 . . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -58.68 -57.92 17.31 Favored Glycine 0 CA--C 1.531 1.068 0 O-C-N 124.513 1.133 . . . . 70.3 110.981 -179.982 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -49.48 -45.83 47.41 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.534 0.785 . . . . 74.41 109.298 -179.98 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 2.8 mp -54.29 -35.13 62.27 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.497 1.123 . . . . 71.42 109.289 179.979 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -63.41 -51.71 52.41 Favored Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.486 1.116 . . . . 63.43 111.005 179.985 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 1.9 t80 -64.6 -35.26 80.43 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.518 0.775 . . . . 55.44 111.011 179.969 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 19.1 tp -73.09 -27.95 62.0 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.473 1.108 . . . . 72.23 109.329 179.951 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -69.89 -17.35 63.35 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.506 1.129 . . . . 73.52 109.274 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.508 1.13 . . . . 74.53 109.264 -179.974 . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 1.4 tt0 . . . . . 0 N--CA 1.452 -0.325 0 N-CA-C 110.371 -0.233 . . . . 73.23 110.371 . . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 1.1 tp60 -59.32 -51.77 68.51 Favored 'General case' 0 C--N 1.327 -0.412 0 O-C-N 124.506 1.129 . . . . 61.14 110.297 179.981 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -54.43 -34.72 61.93 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.473 1.108 . . . . 74.53 110.265 -179.98 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -71.83 -38.98 70.06 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.571 1.169 . . . . 64.14 109.261 -179.958 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -61.16 -36.71 80.54 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.564 1.165 . . . . 72.51 109.266 -179.927 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -73.64 -40.6 63.63 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.553 1.158 . . . . 73.12 110.31 179.951 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -60.63 -30.24 69.75 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.494 1.121 . . . . 72.54 109.299 -179.989 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 41.9 t0 -62.46 -47.09 85.54 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.534 1.146 . . . . 72.13 109.298 179.987 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 7.1 mtpp -64.74 -30.02 71.02 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.5 1.125 . . . . 73.05 109.345 -179.995 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 30' ' ' TRP . . . . . 0.493 ' O ' ' CD2' ' A' ' 33' ' ' LEU . 85.6 t90 -66.03 -64.74 0.79 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.472 1.108 . . . . 63.25 108.06 179.928 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.16 -28.1 38.02 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.504 1.127 . . . . 71.31 109.305 179.947 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -52.27 -32.15 35.97 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.419 1.074 . . . . 54.53 109.976 -179.94 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 33' ' ' LEU . . . . . 0.551 HD11 ' CD1' ' A' ' 34' ' ' TRP . 3.7 pp -52.7 -36.25 56.96 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.43 1.081 . . . . 75.31 109.247 179.962 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 34' ' ' TRP . . . . . 0.551 ' CD1' HD11 ' A' ' 33' ' ' LEU . 46.0 m95 -67.65 -51.74 46.34 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.51 1.131 . . . . 64.42 108.009 -179.986 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.465 1.103 . . . . 74.51 109.266 -179.936 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 5.1 t80 . . . . . 0 N--CA 1.453 -0.314 0 CA-C-O 120.498 0.19 . . . . 73.1 111.035 . . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -84.89 -25.93 39.53 Favored Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.469 1.105 . . . . 71.43 110.958 -179.986 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -70.58 -31.58 68.64 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.486 0.756 . . . . 74.23 109.305 179.975 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -67.92 -30.79 70.2 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.121 . . . . 75.21 109.332 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -73.95 -30.8 60.81 Favored Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.525 1.14 . . . . 71.34 111.036 179.969 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -85.7 -32.99 21.63 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.458 0.74 . . . . 73.3 111.006 -179.993 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 2.4 tp -63.97 -38.22 90.27 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.42 1.075 . . . . 75.23 109.261 179.961 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -61.88 -30.95 71.21 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.492 1.12 . . . . 72.02 109.315 -179.954 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.536 1.148 . . . . 72.53 109.317 -179.964 . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.454 -0.272 0 N-CA-C 110.309 -0.256 . . . . 74.42 110.309 . . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 2.6 tt0 -62.4 -48.59 79.03 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.55 1.156 . . . . 73.33 110.267 179.995 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -53.84 -30.14 44.09 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.495 1.122 . . . . 71.31 110.336 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -74.58 -50.21 18.8 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.553 1.158 . . . . 74.24 109.284 -179.967 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 12.3 tp -55.77 -33.31 64.23 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.481 1.113 . . . . 74.1 109.329 -179.991 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 13.2 mm-40 -66.25 -35.86 81.5 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.517 1.136 . . . . 73.11 110.312 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -79.58 -29.38 41.22 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.496 1.123 . . . . 71.44 109.322 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 2.1 t0 -65.87 -55.64 15.97 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.533 1.146 . . . . 71.41 109.326 179.981 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -57.65 -36.99 72.59 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.558 1.161 . . . . 73.33 109.303 179.988 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 30' ' ' TRP . . . . . 0.493 ' O ' ' CD2' ' A' ' 33' ' ' LEU . 85.9 t90 -61.74 -64.69 0.86 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.523 1.139 . . . . 74.35 107.988 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.2 -28.03 38.05 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.516 1.135 . . . . 33.33 109.303 -179.997 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 1.5 t -52.25 -32.18 35.77 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.468 1.105 . . . . 74.32 110.006 -179.987 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 33' ' ' LEU . . . . . 0.493 ' CD2' ' O ' ' A' ' 30' ' ' TRP . 3.8 pp -52.73 -44.17 66.2 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.477 1.11 . . . . 74.14 109.274 -179.975 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 59.1 m95 -55.49 -56.28 22.1 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.591 1.182 . . . . 75.41 107.962 -179.917 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 2.1 m-80 . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.467 1.104 . . . . 75.44 109.301 -179.994 . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 10.9 m-30 . . . . . 0 N--CA 1.453 -0.306 0 CA-C-O 120.467 0.175 . . . . 72.35 110.974 . . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -66.34 -47.73 68.92 Favored Glycine 0 CA--C 1.531 1.054 0 O-C-N 124.534 1.146 . . . . 72.15 111.0 -179.938 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -66.43 -30.97 71.45 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.515 0.774 . . . . 75.13 109.297 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 22.5 tp -56.89 -42.43 79.86 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.499 1.125 . . . . 73.44 109.299 -179.948 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -69.15 -33.36 73.76 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.59 1.182 . . . . 71.1 111.016 179.965 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.6 OUTLIER -70.76 -31.75 68.66 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.481 0.754 . . . . 72.2 110.966 179.955 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 3.7 tp -71.58 -41.19 69.31 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.576 1.173 . . . . 62.11 109.303 -179.942 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -75.85 -23.33 55.68 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.519 1.137 . . . . 61.04 109.345 179.972 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.421 0 O-C-N 124.494 1.121 . . . . 73.24 109.362 179.959 . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 13.3 mt-10 . . . . . 0 N--CA 1.453 -0.321 0 N-CA-C 110.371 -0.233 . . . . 62.34 110.371 . . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 47.5 tt0 -51.48 -47.1 63.29 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.528 1.143 . . . . 61.33 110.29 179.955 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 5.7 mm-40 -62.6 -31.75 72.63 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.445 1.091 . . . . 74.32 110.217 -179.91 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -73.02 -32.78 65.33 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.555 1.159 . . . . 73.4 109.318 -179.959 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 5.7 mp -66.68 -30.39 70.63 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.473 1.108 . . . . 73.4 109.286 179.986 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -73.4 -38.77 65.49 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.49 1.119 . . . . 71.04 110.318 179.992 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -65.4 -31.75 73.02 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.499 1.125 . . . . 75.04 109.29 179.975 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -63.25 -44.74 94.33 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.454 1.096 . . . . 74.15 109.23 -179.914 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -70.98 -30.01 66.16 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.544 1.152 . . . . 72.32 109.273 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 30' ' ' TRP . . . . . 0.49 ' O ' ' CD2' ' A' ' 33' ' ' LEU . 85.9 t90 -64.76 -64.73 0.8 Allowed 'General case' 0 C--N 1.325 -0.481 0 N-CA-C 108.02 -1.104 . . . . 74.11 108.02 179.983 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.18 -28.02 37.87 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.513 1.133 . . . . 62.51 109.312 -179.998 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 1.9 t -52.22 -32.22 35.7 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.519 1.137 . . . . 60.43 109.998 179.99 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 33' ' ' LEU . . . . . 0.559 HD11 ' CD1' ' A' ' 34' ' ' TRP . 3.7 pp -52.71 -41.91 64.37 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.586 1.179 . . . . 74.11 109.337 -179.974 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 34' ' ' TRP . . . . . 0.559 ' CD1' HD11 ' A' ' 33' ' ' LEU . 63.0 m95 -61.98 -52.17 65.09 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.514 1.134 . . . . 75.33 108.018 179.988 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 7.7 p30 . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.452 1.095 . . . . 74.44 109.289 179.964 . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 5' ' ' PHE . . . . . 0.406 ' CG ' ' N ' ' A' ' 6' ' ' GLY . 1.7 p90 . . . . . 0 N--CA 1.453 -0.282 0 CA-C-O 120.448 0.166 . . . . 74.45 111.005 . . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 6' ' ' GLY . . . . . 0.406 ' N ' ' CG ' ' A' ' 5' ' ' PHE . . . -70.58 -29.18 69.99 Favored Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.548 1.155 . . . . 74.32 110.955 -179.963 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -84.96 -25.78 27.59 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.469 0.746 . . . . 72.45 109.343 179.963 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 33.7 tp -61.46 -51.11 70.06 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.507 1.129 . . . . 73.53 109.34 179.975 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -59.57 -31.46 70.87 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.567 1.167 . . . . 72.3 110.978 -179.934 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . 0.496 ' O ' ' CD2' ' A' ' 10' ' ' PHE . 2.0 t80 -79.27 -31.79 43.48 Favored 'General case' 0 C--N 1.323 -0.545 0 O-C-N 124.521 0.777 . . . . 74.33 110.952 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -61.67 -45.37 94.31 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.473 1.108 . . . . 64.3 109.333 179.983 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -54.18 -48.87 70.47 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.523 1.139 . . . . 74.34 109.291 179.964 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.518 0 O-C-N 124.48 1.113 . . . . 73.44 109.24 -179.961 . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 2.2 mt-10 . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 110.258 -0.275 . . . . 74.12 110.258 . . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 20.5 tt0 -51.19 -45.02 61.68 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.493 1.121 . . . . 75.34 110.313 -179.946 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 16.2 mt-10 -62.89 -29.99 71.19 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.459 1.099 . . . . 74.23 110.295 179.993 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . 0.41 HD22 ' N ' ' A' ' 24' ' ' LEU . 0.3 OUTLIER -73.41 -41.78 62.9 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.512 1.133 . . . . 74.24 109.294 179.964 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -58.17 -50.1 74.72 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.572 1.17 . . . . 73.11 109.312 179.985 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 26' ' ' GLU . . . . . 0.405 ' HG3' ' N ' ' A' ' 27' ' ' LEU . 0.1 OUTLIER -61.57 -31.72 71.77 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.566 1.166 . . . . 75.02 110.311 -179.981 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 27' ' ' LEU . . . . . 0.405 ' N ' ' HG3' ' A' ' 26' ' ' GLU . 0.1 OUTLIER -64.2 -48.24 76.65 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.435 1.084 . . . . 75.35 109.269 -179.969 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -54.5 -34.59 61.93 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.48 1.112 . . . . 74.44 109.281 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 1.8 mttt -74.81 -31.35 61.69 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.545 1.153 . . . . 73.14 109.329 179.981 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 30' ' ' TRP . . . . . 0.49 ' O ' ' CD2' ' A' ' 33' ' ' LEU . 86.0 t90 -69.93 -64.7 0.83 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.51 1.131 . . . . 74.22 108.05 179.99 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.18 -28.12 38.4 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.453 1.096 . . . . 74.45 109.292 179.979 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -52.22 -32.09 35.08 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.465 1.103 . . . . 73.42 110.037 180.0 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 33' ' ' LEU . . . . . 0.561 HD11 ' CD1' ' A' ' 34' ' ' TRP . 3.8 pp -52.79 -37.46 59.76 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.54 1.15 . . . . 71.31 109.316 179.989 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 34' ' ' TRP . . . . . 0.561 ' CD1' HD11 ' A' ' 33' ' ' LEU . 77.1 m95 -69.88 -56.27 7.52 Favored 'General case' 0 C--N 1.325 -0.469 0 N-CA-C 107.965 -1.124 . . . . 74.3 107.965 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 35' ' ' ASN . . . . . 0.482 ' N ' ' ND2' ' A' ' 35' ' ' ASN . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.538 1.148 . . . . 71.13 109.242 -179.96 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 1.8 m-85 . . . . . 0 N--CA 1.454 -0.248 0 CA-C-O 120.409 0.147 . . . . 74.51 110.991 . . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -67.41 -39.46 91.51 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.562 1.164 . . . . 61.12 110.951 -179.977 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -64.9 -23.75 67.32 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.478 0.752 . . . . 73.23 109.298 179.98 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 2.1 mt -70.5 -24.08 62.78 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.488 1.117 . . . . 74.53 109.287 -179.984 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -91.6 -29.65 11.77 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.519 1.137 . . . . 73.42 111.036 179.964 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -81.24 -31.79 33.64 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.546 0.792 . . . . 75.22 111.037 179.973 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 1.3 tp -66.83 -40.34 87.94 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.468 1.105 . . . . 74.45 109.215 -179.961 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -65.18 -23.9 67.23 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.543 1.152 . . . . 62.12 109.279 -179.961 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.536 1.148 . . . . 72.14 109.32 179.984 . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 13.4 mt-10 . . . . . 0 N--CA 1.454 -0.267 0 N-CA-C 110.241 -0.281 . . . . 75.35 110.241 . . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 33.7 tt0 -53.02 -55.02 26.84 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.518 1.136 . . . . 74.45 110.249 -179.955 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 6.4 mt-10 -55.71 -34.63 65.28 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.525 1.141 . . . . 73.13 110.348 179.977 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -67.3 -41.04 86.03 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.494 1.121 . . . . 73.44 109.319 179.97 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -58.22 -28.8 65.18 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.536 1.148 . . . . 75.13 109.312 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 6.7 mt-10 -72.45 -43.23 64.05 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.483 1.115 . . . . 74.31 110.351 179.943 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -55.2 -31.95 61.84 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.565 1.165 . . . . 71.43 109.304 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 7.3 t0 -61.57 -42.68 99.2 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.409 1.068 . . . . 73.1 109.235 -179.916 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 4.8 mmmt -66.48 -32.0 73.09 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.556 1.16 . . . . 71.3 109.358 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 30' ' ' TRP . . . . . 0.497 ' O ' ' CD2' ' A' ' 33' ' ' LEU . 86.0 t90 -63.91 -64.83 0.79 Allowed 'General case' 0 C--N 1.325 -0.479 0 N-CA-C 107.962 -1.125 . . . . 75.5 107.962 179.943 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.12 -28.15 37.82 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.48 1.112 . . . . 74.4 109.262 -179.946 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 2.8 t -52.26 -32.13 35.79 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.515 1.134 . . . . 71.44 109.983 -179.915 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 33' ' ' LEU . . . . . 0.553 HD11 ' CD1' ' A' ' 34' ' ' TRP . 3.7 pp -52.62 -36.54 56.68 Favored 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.44 1.087 . . . . 74.12 109.39 179.947 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 34' ' ' TRP . . . . . 0.553 ' CD1' HD11 ' A' ' 33' ' ' LEU . 74.9 m95 -70.69 -45.66 64.61 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.495 1.122 . . . . 75.52 107.991 -179.98 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.506 1.129 . . . . 72.53 109.305 179.991 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 17.4 m-85 . . . . . 0 N--CA 1.452 -0.335 0 CA-C-O 120.517 0.199 . . . . 71.22 110.984 . . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -68.19 -52.96 24.46 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.443 1.089 . . . . 73.15 111.021 179.99 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -54.27 -27.44 35.11 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.538 0.787 . . . . 74.1 109.289 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 1.1 mp -63.84 -46.0 86.98 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.427 1.08 . . . . 74.14 109.344 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -57.51 -31.93 63.98 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.457 1.098 . . . . 65.02 110.976 -179.965 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -82.71 -30.79 28.88 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.529 0.782 . . . . 75.3 110.94 179.977 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 2.1 tm? -66.51 -37.83 85.92 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.479 1.112 . . . . 75.5 109.317 -179.959 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -61.52 -25.38 67.24 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.491 1.12 . . . . 64.54 109.342 179.987 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.469 1.105 . . . . 62.31 109.299 179.931 . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 55.7 mt-10 . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 110.366 -0.235 . . . . 72.02 110.366 . . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 5.4 mt-30 -62.77 -41.47 99.25 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.525 1.141 . . . . 74.1 110.279 179.967 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 1.2 mt-10 -67.16 -34.85 78.44 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.562 1.164 . . . . 73.55 110.287 179.98 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 5.8 mp -69.45 -45.86 68.09 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.483 1.114 . . . . 72.33 109.337 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -54.22 -45.5 72.27 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.49 1.119 . . . . 71.54 109.33 179.954 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 1.2 mm-40 -65.0 -46.72 80.22 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.583 1.177 . . . . 73.35 110.276 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -58.65 -29.3 66.45 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.517 1.136 . . . . 71.51 109.361 179.941 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 3.5 t0 -68.7 -49.5 58.45 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.46 1.1 . . . . 73.54 109.3 -179.961 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 9.2 mttm -65.7 -30.33 70.99 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.55 1.156 . . . . 75.04 109.325 179.948 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 30' ' ' TRP . . . . . 0.49 ' O ' ' CD2' ' A' ' 33' ' ' LEU . 85.9 t90 -64.85 -64.72 0.8 Allowed 'General case' 0 C--N 1.325 -0.484 0 N-CA-C 107.98 -1.119 . . . . 73.13 107.98 179.987 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.18 -28.08 38.1 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.448 1.093 . . . . 61.03 109.286 -179.942 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 1.4 t -52.29 -32.01 35.55 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.562 1.164 . . . . 74.03 110.049 -179.993 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 33' ' ' LEU . . . . . 0.49 ' CD2' ' O ' ' A' ' 30' ' ' TRP . 3.7 pp -52.8 -41.1 63.82 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.518 1.136 . . . . 73.21 109.308 179.971 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 57.8 m95 -59.24 -64.43 0.94 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.548 1.155 . . . . 74.13 108.013 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 35' ' ' ASN . . . . . 0.44 ' ND2' ' H ' ' A' ' 35' ' ' ASN . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.546 1.153 . . . . 75.41 109.336 179.949 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 36.9 m-85 . . . . . 0 N--CA 1.453 -0.31 0 CA-C-O 120.486 0.184 . . . . 72.12 110.958 . . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -61.0 -31.4 76.4 Favored Glycine 0 CA--C 1.529 0.951 0 O-C-N 124.516 1.135 . . . . 74.44 111.024 179.966 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.3 tp -74.77 -27.08 60.18 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.552 0.795 . . . . 75.44 109.305 179.983 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 2.2 tm? -69.91 -29.2 66.32 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.481 1.113 . . . . 65.41 109.266 -179.972 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -73.08 -30.93 62.35 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.527 1.142 . . . . 71.31 111.078 179.962 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . 0.526 ' CD1' ' C ' ' A' ' 10' ' ' PHE . 0.0 OUTLIER -85.71 -37.27 19.56 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.516 0.774 . . . . 75.04 110.967 179.97 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . 0.424 ' CD1' ' C ' ' A' ' 11' ' ' LEU . 1.0 OUTLIER -61.13 -46.25 91.32 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.458 1.099 . . . . 74.33 109.259 179.996 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -68.25 -27.9 66.75 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.447 1.092 . . . . 70.52 109.362 179.991 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.556 1.16 . . . . 50.45 109.227 -179.954 . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 1.6 tt0 . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 110.336 -0.246 . . . . 74.14 110.336 . . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 11.3 mp0 -51.67 -54.17 31.01 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.431 1.082 . . . . 72.14 110.275 179.937 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -53.83 -31.07 47.99 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.515 1.134 . . . . 75.13 110.232 -179.884 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 7.3 mp -75.05 -35.83 61.87 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.552 1.157 . . . . 73.23 109.278 -179.966 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -69.93 -26.68 64.25 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.475 1.11 . . . . 73.31 109.311 179.997 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -59.35 -46.97 87.16 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.528 1.142 . . . . 73.42 110.36 179.973 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -51.65 -33.26 32.8 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.51 1.131 . . . . 75.55 109.239 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 39.2 t0 -62.75 -49.19 75.99 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.512 1.132 . . . . 71.53 109.251 -179.956 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 11.6 mttm -59.91 -31.67 70.04 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.54 1.15 . . . . 74.14 109.317 -179.968 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 30' ' ' TRP . . . . . 0.491 ' O ' ' CD2' ' A' ' 33' ' ' LEU . 85.8 t90 -66.31 -64.71 0.8 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.506 1.129 . . . . 75.22 107.97 -179.995 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.17 -28.09 38.09 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.553 1.158 . . . . 62.43 109.337 179.979 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 1.1 p -52.17 -32.2 34.95 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.542 1.151 . . . . 75.34 110.021 179.947 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 33' ' ' LEU . . . . . 0.535 HD12 ' CD1' ' A' ' 34' ' ' TRP . 3.7 pp -52.77 -41.64 64.26 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.506 1.129 . . . . 64.25 109.303 -179.968 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 34' ' ' TRP . . . . . 0.535 ' CD1' HD12 ' A' ' 33' ' ' LEU . 76.1 m95 -64.58 -41.53 96.21 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.505 1.128 . . . . 75.12 107.973 -179.993 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.54 1.15 . . . . 74.45 109.333 -179.97 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 29.7 m-85 . . . . . 0 N--CA 1.453 -0.29 0 CA-C-O 120.448 0.165 . . . . 72.41 111.003 . . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -64.03 -45.93 92.62 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.581 1.176 . . . . 71.41 110.945 -179.983 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -50.93 -30.69 15.48 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.452 0.736 . . . . 64.43 109.309 -179.966 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 2.9 tp -65.07 -40.98 95.46 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.478 1.111 . . . . 74.33 109.332 179.987 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -77.34 -28.62 57.57 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.501 1.126 . . . . 62.13 110.948 179.994 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 25.6 t80 -75.19 -16.2 60.51 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.439 0.729 . . . . 73.33 111.015 179.988 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 6.1 tt -72.98 -43.9 61.68 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.481 1.113 . . . . 72.13 109.286 -179.932 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -57.99 -42.64 85.56 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.475 1.11 . . . . 75.13 109.329 179.939 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.427 0 O-C-N 124.536 1.147 . . . . 73.14 109.355 179.982 . . . . . . . . 0 0 . 1 . 011 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 110.285 -0.265 . . . . 74.53 110.285 . . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 4.8 mp0 -62.98 -54.75 33.5 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.479 1.112 . . . . 72.05 110.252 -179.956 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -54.41 -36.3 63.82 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.544 1.152 . . . . 72.31 110.322 -179.966 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 4.0 tt -71.67 -36.58 70.69 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.503 1.127 . . . . 72.45 109.304 -179.993 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 50.3 tp -72.1 -28.68 63.45 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.472 1.107 . . . . 74.54 109.32 -179.966 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 1.1 mm-40 -73.12 -38.19 66.41 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.515 1.134 . . . . 74.24 110.315 -179.995 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -79.57 -29.04 41.14 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.489 1.118 . . . . 64.32 109.306 -179.989 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 32.6 t70 -66.57 -52.96 39.8 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.494 1.121 . . . . 71.25 109.268 -179.983 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 5.8 ptmm? -61.09 -36.5 79.84 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.521 1.138 . . . . 73.53 109.268 -179.975 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 30' ' ' TRP . . . . . 0.494 ' O ' ' CD2' ' A' ' 33' ' ' LEU . 85.9 t90 -61.33 -64.76 0.84 Allowed 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.513 1.133 . . . . 73.14 108.079 179.944 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.2 -28.06 38.24 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.465 1.103 . . . . 74.22 109.341 179.958 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 1.8 t -52.26 -32.13 35.7 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.523 1.139 . . . . 73.03 109.994 179.976 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 33' ' ' LEU . . . . . 0.494 ' CD2' ' O ' ' A' ' 30' ' ' TRP . 3.7 pp -52.73 -42.72 65.16 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.481 1.113 . . . . 74.12 109.284 -179.971 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 34' ' ' TRP . . . . . 0.474 ' CD1' HD12 ' A' ' 33' ' ' LEU . 54.2 m95 -58.11 -45.63 86.93 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.56 1.163 . . . . 72.34 108.013 179.982 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 22.6 m-80 . . . . . 0 C--N 1.324 -0.512 0 O-C-N 124.521 1.138 . . . . 72.31 109.304 -179.97 . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 34.4 m-85 . . . . . 0 N--CA 1.453 -0.312 0 CA-C-O 120.484 0.183 . . . . 73.31 110.944 . . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -68.22 -26.21 74.25 Favored Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.48 1.113 . . . . 72.52 111.04 179.999 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -71.87 -48.87 42.82 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.448 0.734 . . . . 75.24 109.311 179.971 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 2.8 mt -59.91 -27.82 67.06 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.479 1.112 . . . . 72.24 109.347 179.999 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -85.86 -20.7 55.26 Favored Glycine 0 CA--C 1.531 1.049 0 O-C-N 124.549 1.155 . . . . 73.25 110.973 179.968 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 2.3 t80 -79.74 -37.94 34.41 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.53 0.782 . . . . 74.21 110.938 -179.973 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 1.7 tm? -71.69 -39.32 70.3 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.468 1.105 . . . . 73.04 109.292 -179.985 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -63.96 -26.77 68.73 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.478 1.111 . . . . 61.24 109.315 179.999 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.501 1.126 . . . . 65.4 109.315 -179.98 . . . . . . . . 0 0 . 1 . 012 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.454 -0.272 0 N-CA-C 110.286 -0.264 . . . . 74.31 110.286 . . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 4.7 mt-30 -56.96 -48.83 77.43 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.494 1.121 . . . . 74.03 110.312 179.999 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 1.9 mt-10 -56.24 -33.66 65.62 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.447 1.092 . . . . 72.31 110.347 179.959 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . 0.4 HD11 ' N ' ' A' ' 24' ' ' LEU . 0.3 OUTLIER -74.6 -35.37 62.98 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.538 1.149 . . . . 64.11 109.253 -179.947 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -59.99 -27.81 67.17 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.52 1.137 . . . . 75.52 109.301 179.973 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 1.2 pt-20 -66.13 -33.93 76.9 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.519 1.137 . . . . 74.04 110.314 -179.997 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -77.91 -31.69 51.29 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.453 1.096 . . . . 73.41 109.323 -179.966 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 6.1 t0 -66.27 -53.75 33.1 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.467 1.104 . . . . 71.22 109.316 179.941 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 1.3 pttp -59.92 -37.13 78.6 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.467 1.104 . . . . 72.13 109.273 -179.995 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 30' ' ' TRP . . . . . 0.491 ' O ' ' CD2' ' A' ' 33' ' ' LEU . 85.9 t90 -61.37 -64.67 0.87 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.514 1.133 . . . . 75.13 107.984 -179.934 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.21 -28.13 38.85 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.476 1.11 . . . . 73.03 109.305 -179.984 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 1.7 t -52.21 -32.14 35.19 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.54 1.15 . . . . 75.14 109.976 179.977 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 33' ' ' LEU . . . . . 0.511 HD13 ' CD1' ' A' ' 34' ' ' TRP . 3.7 pp -52.67 -37.33 58.6 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.504 1.128 . . . . 72.21 109.296 179.975 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 34' ' ' TRP . . . . . 0.511 ' CD1' HD13 ' A' ' 33' ' ' LEU . 72.9 m95 -68.31 -34.33 75.95 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.446 1.091 . . . . 74.5 108.071 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 4.5 m-80 . . . . . 0 C--N 1.326 -0.424 0 O-C-N 124.459 1.1 . . . . 55.23 109.25 -179.978 . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 9.2 m-85 . . . . . 0 N--CA 1.453 -0.319 0 CA-C-O 120.541 0.21 . . . . 72.25 111.006 . . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -55.04 -43.5 83.1 Favored Glycine 0 CA--C 1.529 0.943 0 O-C-N 124.461 1.101 . . . . 72.13 111.02 179.984 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.5 tm? -54.17 -38.35 65.47 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.457 0.74 . . . . 73.15 109.318 180.0 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 15.2 tp -64.68 -26.3 68.32 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.468 1.105 . . . . 74.3 109.32 179.953 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -73.07 -42.43 44.08 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.497 1.123 . . . . 62.14 110.936 -179.931 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 1.0 OUTLIER -68.52 -37.01 79.66 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.539 0.788 . . . . 74.24 111.019 179.969 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 25.2 tp -58.21 -39.56 79.35 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.602 1.189 . . . . 64.33 109.319 179.995 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -75.11 -23.43 57.92 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.481 1.113 . . . . 72.52 109.296 -179.982 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.552 1.157 . . . . 75.14 109.293 179.974 . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 2.6 mt-10 . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 110.294 -0.261 . . . . 74.15 110.294 . . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 49.2 mt-30 -56.73 -50.5 72.05 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.537 1.148 . . . . 63.12 110.316 -179.98 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 6.0 mt-10 -53.87 -33.29 55.97 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.511 1.132 . . . . 70.24 110.26 -179.964 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 4.0 mp -74.04 -39.57 63.44 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.54 1.15 . . . . 71.12 109.323 -179.987 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -54.02 -31.09 50.15 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.493 1.121 . . . . 74.35 109.254 -179.986 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 1.9 mt-10 -62.9 -41.6 99.49 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.545 1.153 . . . . 74.24 110.317 -179.999 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -65.3 -30.26 71.1 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.49 1.119 . . . . 72.45 109.344 179.959 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 6.8 t70 -68.38 -38.5 81.43 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.51 1.132 . . . . 71.44 109.304 -179.967 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 24.6 mmtt -75.42 -30.3 60.02 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.432 1.083 . . . . 74.31 109.278 -179.99 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 30' ' ' TRP . . . . . 0.502 ' O ' ' CD2' ' A' ' 33' ' ' LEU . 86.0 t90 -69.81 -64.79 0.82 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.502 1.126 . . . . 74.3 108.009 179.943 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.16 -28.06 37.8 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.491 1.12 . . . . 71.52 109.324 -179.992 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -52.25 -32.14 35.67 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.441 1.088 . . . . 72.15 110.042 179.978 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 33' ' ' LEU . . . . . 0.502 ' CD2' ' O ' ' A' ' 30' ' ' TRP . 3.8 pp -52.71 -39.93 62.49 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.515 1.134 . . . . 72.42 109.287 -179.993 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 34' ' ' TRP . . . . . 0.426 ' CD1' HD13 ' A' ' 33' ' ' LEU . 45.4 m95 -59.54 -48.97 79.6 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.496 1.123 . . . . 72.45 107.982 179.965 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.501 1.126 . . . . 71.04 109.307 -179.969 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 7.1 t80 . . . . . 0 N--CA 1.453 -0.286 0 CA-C-O 120.468 0.175 . . . . 74.13 110.983 . . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -51.79 -28.59 23.84 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.517 1.136 . . . . 43.24 111.013 179.976 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -57.35 -39.83 76.78 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.477 0.751 . . . . 73.2 109.319 179.966 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 21.4 tp -66.03 -27.38 68.06 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.445 1.091 . . . . 74.21 109.258 -179.974 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -74.13 -27.46 66.25 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.509 1.131 . . . . 74.43 110.952 -179.94 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . 0.572 ' CD1' ' C ' ' A' ' 10' ' ' PHE . 0.0 OUTLIER -85.67 -33.2 21.62 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.554 0.796 . . . . 74.1 110.973 -179.974 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 33.3 tp -56.82 -43.3 80.89 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.5 1.125 . . . . 71.14 109.346 179.992 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -59.08 -40.82 86.45 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.489 1.118 . . . . 75.11 109.276 -179.998 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.5 0 O-C-N 124.461 1.101 . . . . 73.23 109.31 -179.961 . . . . . . . . 0 0 . 1 . 014 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 110.306 -0.257 . . . . 71.32 110.306 . . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 2.4 mt-30 -54.71 -53.01 60.53 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.497 1.123 . . . . 73.13 110.286 -179.976 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -58.88 -33.01 70.02 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.573 1.171 . . . . 74.33 110.267 -179.957 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -70.38 -34.83 73.05 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.529 1.143 . . . . 73.05 109.257 -179.961 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 6.0 tp -55.37 -37.71 67.9 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.454 1.096 . . . . 72.44 109.33 179.985 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 7.3 mm-40 -73.65 -52.98 11.5 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.538 1.149 . . . . 73.1 110.266 -179.958 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 27' ' ' LEU . . . . . 0.412 ' O ' ' CD1' ' A' ' 27' ' ' LEU . 0.3 OUTLIER -51.82 -31.58 28.06 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.5 1.125 . . . . 64.23 109.313 -179.979 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 1.1 t70 -62.87 -47.86 81.5 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.51 1.131 . . . . 74.13 109.271 -179.945 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 2.5 mmtm -59.18 -32.15 69.65 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.448 1.092 . . . . 74.21 109.327 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 30' ' ' TRP . . . . . 0.494 ' O ' ' CD2' ' A' ' 33' ' ' LEU . 85.8 t90 -65.99 -64.76 0.79 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.534 1.146 . . . . 73.42 107.96 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.14 -28.09 37.67 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.449 1.093 . . . . 75.23 109.329 179.988 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -52.16 -32.26 35.01 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.5 1.125 . . . . 74.51 110.04 179.955 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 33' ' ' LEU . . . . . 0.54 HD13 ' CD1' ' A' ' 34' ' ' TRP . 3.8 pp -52.71 -43.07 65.39 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.494 1.121 . . . . 74.13 109.301 -179.96 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 34' ' ' TRP . . . . . 0.54 ' CD1' HD13 ' A' ' 33' ' ' LEU . 49.9 m95 -58.51 -42.98 88.93 Favored 'General case' 0 C--N 1.325 -0.484 0 N-CA-C 108.014 -1.106 . . . . 75.03 108.014 179.96 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 35' ' ' ASN . . . . . 0.437 ' N ' ' ND2' ' A' ' 35' ' ' ASN . 0.1 OUTLIER . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.552 1.157 . . . . 65.2 109.292 179.999 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 67.6 m-85 . . . . . 0 N--CA 1.453 -0.308 0 CA-C-O 120.521 0.2 . . . . 73.32 110.978 . . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -73.97 -29.13 63.33 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.429 1.081 . . . . 72.45 110.97 -179.958 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -70.85 -26.87 63.46 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.536 0.786 . . . . 73.2 109.286 179.996 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -71.96 -27.75 62.99 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.478 1.111 . . . . 75.53 109.307 -179.991 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -81.07 -40.74 11.1 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.463 1.102 . . . . 72.2 111.004 -179.965 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.9 OUTLIER -72.09 -34.11 68.41 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.518 0.775 . . . . 74.23 111.022 179.993 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 7.2 tt -71.8 -43.27 65.95 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.468 1.105 . . . . 73.33 109.361 179.975 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -65.12 -27.49 68.77 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.378 1.049 . . . . 63.1 109.276 179.928 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.503 1.127 . . . . 62.45 109.339 -179.981 . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 8.2 mt-10 . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 110.269 -0.271 . . . . 73.24 110.269 . . . . . . . . . 0 0 . 1 . 015 nuclear orig core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 10.2 tt0 -56.42 -55.25 35.97 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.47 1.106 . . . . 73.34 110.289 -179.939 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 32.6 mt-10 -53.68 -31.87 49.47 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.462 1.101 . . . . 64.12 110.347 179.943 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -69.11 -33.03 72.83 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.469 1.106 . . . . 75.44 109.276 -179.995 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -62.24 -37.37 85.17 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.527 1.142 . . . . 73.44 109.341 179.953 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 45.3 mm-40 -55.75 -39.38 71.09 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.439 1.087 . . . . 71.54 110.293 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -66.93 -29.33 69.17 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.495 1.122 . . . . 75.25 109.296 -179.969 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 37.8 t0 -63.92 -51.56 63.9 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.578 1.174 . . . . 71.32 109.312 -179.977 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -58.83 -32.05 69.05 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.54 1.15 . . . . 74.23 109.33 179.962 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 30' ' ' TRP . . . . . 0.489 ' O ' ' CD2' ' A' ' 33' ' ' LEU . 85.8 t90 -66.33 -64.78 0.78 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.464 1.102 . . . . 75.31 108.039 179.982 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.2 -28.0 37.99 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.542 1.151 . . . . 71.2 109.328 179.996 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -52.31 -32.17 36.53 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.562 1.164 . . . . 73.52 109.975 -179.991 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 33' ' ' LEU . . . . . 0.489 ' CD2' ' O ' ' A' ' 30' ' ' TRP . 3.7 pp -52.62 -39.48 61.75 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.505 1.128 . . . . 74.44 109.349 179.974 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 38.1 m95 -58.39 -43.46 88.53 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.541 1.151 . . . . 75.2 107.971 -179.967 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.501 1.125 . . . . 73.31 109.276 -179.976 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 26.9 p90 . . . . . 0 N--CA 1.453 -0.276 0 CA-C-O 120.523 0.201 . . . . 74.44 111.079 . . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -68.55 -35.12 80.51 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.522 1.139 . . . . 61.02 110.971 -179.955 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 2.6 tp -64.7 -48.47 74.58 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.416 0.715 . . . . 75.13 109.305 179.964 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -56.7 -26.99 58.08 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.485 1.116 . . . . 74.41 109.285 -179.971 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -71.35 -28.12 70.38 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.445 1.09 . . . . 55.03 110.999 -179.974 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . 0.429 ' CD2' ' C ' ' A' ' 10' ' ' PHE . 0.0 OUTLIER -85.67 -35.87 20.63 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.518 0.775 . . . . 62.31 111.068 179.913 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 2.5 tp -54.54 -36.4 64.25 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.549 1.156 . . . . 75.51 109.345 179.967 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -62.71 -45.63 91.88 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.515 1.134 . . . . 74.52 109.293 179.996 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.495 1.122 . . . . 74.12 109.321 179.958 . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 1.5 mm-40 . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 110.303 -0.258 . . . . 65.0 110.303 . . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 3.0 tt0 -54.75 -48.14 72.97 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.495 1.122 . . . . 74.12 110.313 179.968 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -63.33 -30.82 71.89 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.569 1.168 . . . . 75.33 110.333 179.957 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 1.4 tt -74.3 -32.0 62.7 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.447 1.092 . . . . 74.42 109.288 -179.956 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -64.91 -39.2 93.16 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.467 1.104 . . . . 72.43 109.323 179.949 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 19.9 mm-40 -55.28 -33.1 62.93 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.424 1.077 . . . . 75.23 110.352 179.987 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -80.72 -29.72 36.35 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.446 1.091 . . . . 75.11 109.268 179.989 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 21.4 t0 -65.41 -52.99 49.56 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.537 1.148 . . . . 64.41 109.319 179.99 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -58.41 -36.25 73.3 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.486 1.116 . . . . 73.2 109.302 -179.965 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 30' ' ' TRP . . . . . 0.497 ' O ' ' CD2' ' A' ' 33' ' ' LEU . 85.8 t90 -61.87 -64.71 0.85 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.486 1.116 . . . . 75.4 108.056 179.93 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.27 -28.01 38.85 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.425 1.078 . . . . 75.33 109.315 -179.983 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 1.5 t -52.28 -32.08 35.75 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.507 1.13 . . . . 74.23 110.017 179.986 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 33' ' ' LEU . . . . . 0.497 ' CD2' ' O ' ' A' ' 30' ' ' TRP . 3.8 pp -52.8 -36.0 57.73 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.514 1.134 . . . . 73.42 109.306 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 70.9 m95 -66.3 -46.69 76.06 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.599 1.187 . . . . 75.04 108.001 179.951 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.326 -0.45 0 O-C-N 124.466 1.104 . . . . 75.22 109.249 -179.934 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 99.1 m-85 . . . . . 0 N--CA 1.453 -0.319 0 CA-C-O 120.466 0.174 . . . . 75.53 110.993 . . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -56.64 -35.31 66.61 Favored Glycine 0 CA--C 1.531 1.059 0 O-C-N 124.488 1.117 . . . . 74.13 111.013 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -72.08 -41.55 67.22 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.469 0.746 . . . . 64.52 109.318 179.932 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 1.3 mm? -70.98 -25.6 62.78 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.581 1.176 . . . . 72.4 109.288 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -88.03 -17.9 56.92 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.524 1.14 . . . . 75.23 110.94 -179.917 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.4 OUTLIER -83.69 -35.56 24.4 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.522 0.777 . . . . 73.51 111.044 179.989 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . 0.446 ' CD1' ' C ' ' A' ' 11' ' ' LEU . 2.3 tm? -61.59 -47.31 86.08 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.479 1.112 . . . . 74.11 109.261 -179.992 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -53.88 -27.18 28.69 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.496 1.123 . . . . 72.34 109.355 179.954 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.449 0 O-C-N 124.469 1.106 . . . . 74.32 109.312 -179.957 . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 2.9 mt-10 . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 110.3 -0.259 . . . . 65.1 110.3 . . . . . . . . . 0 0 . 1 . 017 nuclear orig core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 5.6 mt-30 -59.07 -45.84 89.78 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.524 1.14 . . . . 75.22 110.26 -179.975 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -60.44 -32.15 71.1 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.447 1.092 . . . . 75.41 110.351 179.961 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -74.75 -37.48 62.48 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.428 1.08 . . . . 74.35 109.316 179.99 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 6.4 mp -61.32 -50.93 70.95 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.462 1.101 . . . . 70.44 109.301 179.967 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 14.1 mt-10 -60.28 -47.78 84.55 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.453 1.095 . . . . 71.33 110.331 179.98 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -55.54 -38.52 69.38 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.47 1.106 . . . . 75.13 109.327 179.969 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -62.9 -45.73 91.13 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.464 1.103 . . . . 71.32 109.314 -179.977 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 6.4 mttt -63.54 -30.07 71.24 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.482 1.113 . . . . 75.4 109.343 179.957 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 30' ' ' TRP . . . . . 0.487 ' O ' ' CD2' ' A' ' 33' ' ' LEU . 85.9 t90 -66.24 -64.76 0.79 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.497 1.123 . . . . 71.12 108.018 179.986 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.11 -28.21 38.04 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.492 1.12 . . . . 73.21 109.304 179.97 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -52.21 -32.07 34.83 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.5 1.125 . . . . 73.34 110.006 -179.952 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 33' ' ' LEU . . . . . 0.495 HD12 ' CD1' ' A' ' 34' ' ' TRP . 3.8 pp -52.78 -36.91 58.88 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.468 1.105 . . . . 74.45 109.246 179.993 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 34' ' ' TRP . . . . . 0.495 ' CD1' HD12 ' A' ' 33' ' ' LEU . 59.4 m95 -66.79 -46.54 74.93 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.565 1.165 . . . . 75.51 108.001 179.99 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 3.5 p30 . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.527 1.142 . . . . 73.21 109.383 179.964 . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 5' ' ' PHE . . . . . 0.489 ' CD1' ' N ' ' A' ' 6' ' ' GLY . 21.3 p90 . . . . . 0 N--CA 1.453 -0.323 0 CA-C-O 120.525 0.202 . . . . 65.1 111.0 . . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 6' ' ' GLY . . . . . 0.489 ' N ' ' CD1' ' A' ' 5' ' ' PHE . . . -76.19 -28.27 60.5 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.455 1.097 . . . . 71.24 110.942 -179.986 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -65.92 -45.04 83.36 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.573 0.808 . . . . 73.45 109.274 -179.935 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -59.97 -48.35 82.06 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.498 1.124 . . . . 73.34 109.323 179.955 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -57.28 -46.04 92.14 Favored Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.468 1.105 . . . . 72.22 110.964 -179.964 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . 0.45 ' CD1' ' O ' ' A' ' 10' ' ' PHE . 0.8 OUTLIER -68.48 -28.47 67.06 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.482 0.754 . . . . 74.4 111.039 179.978 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 2.5 tm? -65.0 -41.17 95.63 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.482 1.114 . . . . 74.53 109.292 179.985 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -65.59 -51.72 57.59 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.554 1.159 . . . . 73.3 109.309 -179.991 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.443 0 O-C-N 124.541 1.151 . . . . 74.04 109.326 179.969 . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 4.9 mt-10 . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 110.327 -0.249 . . . . 74.0 110.327 . . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 35.9 tt0 -54.14 -46.83 72.33 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.493 1.121 . . . . 73.45 110.288 -179.985 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 12.6 mm-40 -61.2 -31.41 71.17 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.567 1.167 . . . . 70.41 110.332 179.941 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -71.04 -40.18 71.84 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.478 1.112 . . . . 75.14 109.287 -179.98 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -57.15 -43.54 82.58 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.441 1.088 . . . . 71.11 109.273 -179.965 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 1.3 mm-40 -57.81 -32.16 67.29 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.493 1.12 . . . . 74.05 110.305 179.98 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -62.74 -43.76 97.97 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.548 1.155 . . . . 75.11 109.267 -179.979 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 19.1 t70 -55.07 -38.94 68.68 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.476 1.11 . . . . 64.05 109.336 179.97 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 8.5 mttt -69.92 -30.11 67.44 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.573 1.171 . . . . 75.51 109.325 179.993 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 30' ' ' TRP . . . . . 0.502 ' O ' ' CD2' ' A' ' 33' ' ' LEU . 85.9 t90 -70.66 -64.71 0.85 Allowed 'General case' 0 C--N 1.326 -0.446 0 N-CA-C 107.929 -1.137 . . . . 73.33 107.929 -179.93 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.1 -28.13 37.43 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.572 1.17 . . . . 74.21 109.336 179.946 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -52.16 -32.16 34.64 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.49 1.118 . . . . 75.44 110.054 179.939 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 33' ' ' LEU . . . . . 0.513 HD13 ' CD1' ' A' ' 34' ' ' TRP . 3.8 pp -52.72 -40.51 63.09 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.503 1.127 . . . . 74.32 109.378 -179.994 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 34' ' ' TRP . . . . . 0.513 ' CD1' HD13 ' A' ' 33' ' ' LEU . 75.8 m95 -65.9 -49.46 67.97 Favored 'General case' 0 C--N 1.326 -0.43 0 N-CA-C 107.977 -1.12 . . . . 74.14 107.977 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.463 1.102 . . . . 72.42 109.332 179.981 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 6.5 m-85 . . . . . 0 N--CA 1.452 -0.328 0 CA-C-O 120.432 0.158 . . . . 75.41 110.97 . . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -77.44 -43.96 14.35 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.589 1.181 . . . . 63.31 110.999 -179.966 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -58.59 -42.1 87.29 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.478 0.752 . . . . 75.44 109.295 179.99 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -59.2 -23.22 62.08 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.489 1.118 . . . . 72.33 109.307 179.991 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -84.25 -36.84 11.89 Favored Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.524 1.14 . . . . 62.1 110.998 -179.949 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . 0.415 ' O ' ' CD2' ' A' ' 10' ' ' PHE . 2.3 t80 -69.19 -25.69 64.46 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.476 0.75 . . . . 72.2 110.979 -179.992 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 2.0 tm? -71.5 -48.14 50.9 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.49 1.119 . . . . 75.22 109.299 -179.95 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -65.88 -19.44 65.88 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.59 1.181 . . . . 71.15 109.274 179.997 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.554 1.159 . . . . 72.41 109.252 -179.941 . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 2.3 mm-40 . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 110.336 -0.246 . . . . 75.04 110.336 . . . . . . . . . 0 0 . 1 . 019 nuclear orig core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -51.0 -52.83 38.82 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.491 1.119 . . . . 74.13 110.305 179.978 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -54.92 -32.15 60.94 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.481 1.113 . . . . 75.41 110.335 179.971 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -72.93 -44.51 61.11 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.569 1.168 . . . . 75.34 109.229 -179.984 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 2.8 mp -55.88 -32.59 63.82 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.514 1.133 . . . . 71.01 109.287 -179.949 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 3.3 mm-40 -67.01 -38.85 86.69 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.479 1.112 . . . . 72.42 110.248 -179.957 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -52.63 -36.9 57.42 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.483 1.114 . . . . 73.11 109.3 179.998 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 64.0 t0 -60.86 -33.75 73.55 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.534 1.146 . . . . 74.14 109.292 -179.969 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 6.2 mttt -75.61 -29.78 59.35 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.521 1.138 . . . . 74.51 109.281 -179.953 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 30' ' ' TRP . . . . . 0.499 ' O ' ' CD2' ' A' ' 33' ' ' LEU . 85.9 t90 -69.56 -64.65 0.84 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.494 1.121 . . . . 74.32 107.995 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.26 -28.02 38.78 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.555 1.159 . . . . 64.21 109.291 -179.971 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -52.25 -32.17 35.74 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.543 1.152 . . . . 62.41 110.03 179.938 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 33' ' ' LEU . . . . . 0.499 ' CD2' ' O ' ' A' ' 30' ' ' TRP . 3.7 pp -52.65 -44.04 65.9 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.486 1.116 . . . . 73.14 109.344 179.937 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 37.0 m95 -52.16 -46.06 65.31 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.542 1.151 . . . . 74.42 107.999 179.984 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 22.5 m-80 . . . . . 0 C--N 1.324 -0.506 0 O-C-N 124.541 1.151 . . . . 71.22 109.302 179.975 . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 1.8 m-30 . . . . . 0 N--CA 1.453 -0.3 0 CA-C-O 120.505 0.193 . . . . 75.34 111.045 . . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -54.55 -32.11 52.91 Favored Glycine 0 CA--C 1.529 0.969 0 O-C-N 124.558 1.161 . . . . 63.31 110.991 -179.958 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -66.51 -26.94 67.4 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.462 0.742 . . . . 74.51 109.263 -180.0 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -60.42 -43.97 96.22 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.468 1.105 . . . . 75.4 109.282 179.96 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -77.78 -42.88 15.88 Favored Glycine 0 CA--C 1.529 0.936 0 O-C-N 124.49 1.118 . . . . 71.51 111.011 179.983 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 25.6 t80 -66.55 -21.2 66.15 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.466 0.745 . . . . 75.32 111.002 -179.986 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 1.1 tp -62.45 -43.98 97.52 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.515 1.134 . . . . 74.31 109.268 179.994 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -57.99 -47.26 83.53 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.451 1.094 . . . . 74.35 109.333 -179.97 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.488 1.117 . . . . 71.42 109.425 179.915 . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 8.8 mp0 . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 110.312 -0.255 . . . . 75.22 110.312 . . . . . . . . . 0 0 . 1 . 020 nuclear orig core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 8.4 tm0? -62.93 -45.77 90.92 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.487 1.117 . . . . 75.34 110.259 -179.932 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 15.4 mm-40 -56.75 -33.27 66.41 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.49 1.119 . . . . 74.14 110.298 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -74.4 -33.56 63.05 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.491 1.119 . . . . 75.23 109.377 179.913 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 1.6 tp -60.58 -30.04 69.55 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.547 1.154 . . . . 75.12 109.252 -179.98 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 2.1 pt-20 -69.88 -34.89 74.16 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.456 1.097 . . . . 75.51 110.304 -179.959 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -77.82 -28.86 50.4 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.506 1.129 . . . . 75.21 109.294 179.954 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 6.8 t70 -66.52 -53.61 33.06 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.576 1.173 . . . . 72.54 109.307 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 14.9 ptpt -58.09 -36.13 72.42 Favored 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.493 1.121 . . . . 75.22 109.307 -179.922 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 30' ' ' TRP . . . . . 0.495 ' O ' ' CD2' ' A' ' 33' ' ' LEU . 85.9 t90 -63.71 -64.69 0.83 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.504 1.127 . . . . 74.04 107.969 -179.991 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -53.47 -28.07 28.62 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.574 1.171 . . . . 74.04 109.328 179.968 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 1.1 p -52.3 -33.44 42.34 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.468 1.105 . . . . 71.31 110.007 -179.998 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 33' ' ' LEU . . . . . 0.495 ' CD2' ' O ' ' A' ' 30' ' ' TRP . 3.6 pp -52.66 -35.55 55.28 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.466 1.104 . . . . 75.21 109.313 179.952 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 34' ' ' TRP . . . . . 0.459 ' CD1' HD11 ' A' ' 33' ' ' LEU . 70.6 m95 -70.04 -54.65 12.21 Favored 'General case' 0 C--N 1.325 -0.46 0 N-CA-C 108.023 -1.102 . . . . 73.02 108.023 179.977 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 46.9 m-80 . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.466 1.103 . . . . 73.3 109.29 -179.957 . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.048 0 N-CA-C 110.994 -0.842 . . . . 63.33 110.994 . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . 0.413 HG21 ' N ' ' A' ' 3' ' ' GLY . 0.4 OUTLIER -80.65 -64.8 0.89 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.531 0.783 . . . . 75.14 109.362 179.941 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . 0.413 ' N ' HG21 ' A' ' 2' ' ' ILE . . . 125.5 90.38 0.81 Allowed Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.493 1.121 . . . . 54.32 111.024 -179.969 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -82.17 -10.02 59.31 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.481 0.754 . . . . 74.23 109.269 -179.975 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 7.6 m-85 -77.42 -4.33 44.8 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.52 1.137 . . . . 74.52 111.034 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -83.57 -31.28 27.69 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.465 1.103 . . . . 64.2 110.966 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -76.9 -24.6 52.51 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.48 0.753 . . . . 74.34 109.308 179.964 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 4.9 mp -58.69 -49.95 75.68 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.483 1.115 . . . . 74.05 109.326 179.988 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -60.4 -42.69 99.04 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.5 1.125 . . . . 73.34 111.048 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -65.25 -29.16 69.92 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.446 0.733 . . . . 74.14 111.002 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 9.0 tp -69.38 -38.71 78.14 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.544 1.152 . . . . 73.52 109.255 179.96 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -67.88 -29.66 68.83 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.504 1.127 . . . . 74.3 109.328 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -57.52 -35.26 70.04 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.482 1.114 . . . . 73.52 109.315 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -69.71 -38.98 77.64 Favored Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.552 1.157 . . . . 73.03 111.006 179.994 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 1.6 p -57.66 -32.43 67.29 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.451 0.736 . . . . 73.41 110.026 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 8.8 mmtt -52.74 -52.0 58.16 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.529 1.143 . . . . 75.15 109.283 180.0 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . 0.403 ' O ' ' C5 ' ' A' ' 18' ' ' ACA . 4.5 mttp . . . . . 0 C--N 1.325 -0.497 0 O-C-N 124.513 1.133 . . . . 75.03 109.302 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 18' ' ' ACA . . . . . 1.316 ' H62' ' C6 ' ' A' ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 14.3 mttt . . . . . 0 N--CA 1.453 -0.321 0 N-CA-C 109.326 -0.62 . . . . 73.4 109.326 . . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 33.8 m120 -122.16 141.12 51.77 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.416 1.072 . . . . 74.03 109.292 179.988 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -58.55 -40.06 81.96 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.53 1.144 . . . . 74.52 110.333 179.954 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -57.0 -54.98 40.6 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.44 1.088 . . . . 75.11 110.317 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 86.4 mt-10 -56.87 -29.81 63.28 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.546 1.154 . . . . 71.14 110.324 179.973 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -75.17 -37.81 61.11 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.509 1.131 . . . . 72.12 109.268 179.974 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -65.58 -34.7 78.85 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.441 1.088 . . . . 73.21 109.309 -179.966 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -73.47 -32.31 64.25 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.53 1.144 . . . . 75.13 110.277 179.957 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -72.44 -32.52 66.36 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.539 1.149 . . . . 74.33 109.333 -179.984 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 3.3 t70 -62.06 -45.08 95.11 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.448 1.092 . . . . 74.4 109.281 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -61.42 -32.41 72.37 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.408 1.067 . . . . 75.31 109.333 179.969 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 30' ' ' TRP . . . . . 0.491 ' O ' ' CD2' ' A' ' 33' ' ' LEU . 86.0 t90 -65.04 -64.71 0.8 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.532 1.145 . . . . 75.54 107.992 -179.978 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.22 -28.07 38.58 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.531 1.144 . . . . 73.55 109.302 -179.951 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER -52.26 -32.12 35.72 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.565 1.165 . . . . 74.23 110.037 179.974 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 33' ' ' LEU . . . . . 0.515 HD11 ' CD1' ' A' ' 34' ' ' TRP . 3.7 pp -52.72 -42.79 65.19 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.486 1.116 . . . . 64.24 109.304 179.992 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 34' ' ' TRP . . . . . 0.515 ' CD1' HD11 ' A' ' 33' ' ' LEU . 74.2 m95 -63.23 -37.92 89.13 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.533 1.146 . . . . 73.24 108.025 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 45.2 m-80 . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.462 1.101 . . . . 71.35 109.354 179.925 . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.011 0 N-CA-C 110.935 -0.866 . . . . 73.3 110.935 . . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 18.7 mm -87.22 97.95 6.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.442 0.73 . . . . 74.04 109.307 179.921 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 64.43 33.0 86.06 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.539 1.149 . . . . 63.31 110.945 179.973 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -69.25 -25.74 64.43 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.537 0.786 . . . . 70.23 109.265 179.997 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 18.3 m-85 -59.73 -24.43 64.0 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.513 1.133 . . . . 74.3 110.952 -179.944 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -57.28 -33.41 65.34 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.504 1.128 . . . . 73.23 110.948 -179.979 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -64.15 -28.71 69.95 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.512 0.772 . . . . 75.15 109.301 -179.955 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 1.8 tp -70.2 -25.87 63.61 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.557 1.16 . . . . 74.44 109.323 179.926 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -84.04 -23.89 50.51 Favored Glycine 0 CA--C 1.529 0.951 0 O-C-N 124.54 1.15 . . . . 74.44 111.023 179.97 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -85.71 -31.91 22.2 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.484 0.756 . . . . 74.33 110.942 -179.902 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -73.66 -34.4 64.92 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.544 1.153 . . . . 74.43 109.293 179.959 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -75.09 -16.7 60.55 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.427 1.079 . . . . 71.34 109.362 179.951 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -69.97 -44.81 68.7 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.554 1.159 . . . . 70.44 109.374 179.961 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -58.15 -17.62 31.4 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.515 1.134 . . . . 74.52 110.98 179.977 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -66.7 -31.76 72.63 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.451 0.736 . . . . 70.42 109.988 -179.966 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . 0.474 ' CD ' ' N ' ' A' ' 16' ' ' LYS . 0.0 OUTLIER -78.37 -47.75 17.0 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.45 1.094 . . . . 75.31 109.312 179.996 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 63.5 mttm . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.481 1.113 . . . . 74.42 109.26 -179.991 . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 18' ' ' ACA . . . . . 1.306 ' H62' ' C6 ' ' A' ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 109.284 -0.636 . . . . 74.1 109.284 . . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 3.7 m-20 -167.98 132.14 1.71 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.529 1.143 . . . . 74.4 109.331 -179.965 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 50.8 mt-10 -60.62 -38.57 85.17 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.541 1.15 . . . . 71.34 110.33 179.982 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 16.1 tt0 -63.5 -45.04 92.48 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.503 1.127 . . . . 74.12 110.313 179.999 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 6.7 mt-10 -65.29 -34.51 78.51 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.468 1.105 . . . . 74.31 110.257 179.975 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 2.9 tt -72.85 -35.86 67.32 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.481 1.113 . . . . 74.25 109.315 -179.956 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 17.7 tp -64.56 -45.62 86.31 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.456 1.098 . . . . 73.11 109.295 179.949 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 31.6 mt-10 -61.55 -31.71 71.76 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.516 1.135 . . . . 74.23 110.28 -179.98 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -80.58 -28.83 37.04 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.472 1.108 . . . . 74.52 109.307 -179.964 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -66.53 -57.18 7.84 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.49 1.119 . . . . 72.3 109.314 179.979 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -57.31 -37.4 72.41 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.542 1.151 . . . . 63.33 109.3 179.985 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 30' ' ' TRP . . . . . 0.492 ' O ' ' CD2' ' A' ' 33' ' ' LEU . 86.0 t90 -61.13 -64.69 0.87 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.548 1.155 . . . . 71.42 107.99 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.14 -28.12 37.88 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.511 1.132 . . . . 65.21 109.293 179.975 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 1.7 t -52.3 -32.12 36.22 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.516 1.135 . . . . 73.21 109.964 -179.921 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 33' ' ' LEU . . . . . 0.492 ' CD2' ' O ' ' A' ' 30' ' ' TRP . 3.7 pp -52.68 -41.69 64.09 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.523 1.139 . . . . 73.31 109.38 179.961 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 34' ' ' TRP . . . . . 0.486 ' CD1' HD11 ' A' ' 33' ' ' LEU . 55.9 m95 -59.96 -44.71 94.25 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.557 1.16 . . . . 75.52 108.009 179.973 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 35' ' ' ASN . . . . . 0.47 ' N ' ' ND2' ' A' ' 35' ' ' ASN . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.519 0 O-C-N 124.503 1.127 . . . . 75.23 109.336 179.981 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.045 0 N-CA-C 110.989 -0.844 . . . . 75.33 110.989 . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 1.3 mp -106.11 -13.77 9.39 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.526 0.78 . . . . 74.42 109.332 179.99 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -54.21 104.0 0.21 Allowed Glycine 0 CA--C 1.531 1.065 0 O-C-N 124.512 1.132 . . . . 51.11 111.003 179.998 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -71.37 -32.45 68.5 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.515 0.773 . . . . 73.4 109.264 -179.974 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 0.9 OUTLIER -67.01 -36.61 82.51 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.509 1.131 . . . . 74.12 111.04 -179.983 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -70.26 -32.71 68.66 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.565 1.165 . . . . 75.35 110.989 -179.961 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -54.55 -40.8 69.05 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.517 0.775 . . . . 63.31 109.237 -179.961 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 4.1 tp -58.29 -43.51 88.08 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.508 1.13 . . . . 71.52 109.298 -180.0 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -65.54 -47.82 74.12 Favored Glycine 0 CA--C 1.531 1.085 0 O-C-N 124.497 1.123 . . . . 53.14 110.988 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 11.5 t80 -62.57 -31.07 71.82 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.533 0.784 . . . . 75.53 111.034 -179.973 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -72.45 -35.79 68.37 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.531 1.145 . . . . 74.13 109.304 179.941 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -66.92 -20.74 65.96 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.489 1.118 . . . . 72.4 109.259 -179.974 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -57.69 -22.57 46.86 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.532 1.145 . . . . 74.31 109.261 -179.941 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -86.02 -19.43 57.56 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.516 1.135 . . . . 74.2 110.925 -179.958 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 35.0 t -66.72 -27.32 67.53 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.507 0.769 . . . . 74.53 110.023 179.998 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -74.64 -47.5 31.71 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.526 1.142 . . . . 75.12 109.313 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 16.9 mttt . . . . . 0 C--N 1.324 -0.543 0 O-C-N 124.48 1.113 . . . . 75.43 109.301 -179.997 . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 18' ' ' ACA . . . . . 1.311 ' H62' ' C6 ' ' A' ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 3.2 mmtm . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 109.28 -0.637 . . . . 71.24 109.28 . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 2.0 m120 -58.18 163.22 3.01 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.547 1.154 . . . . 72.51 109.306 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 22.1 mp0 -65.46 -39.96 92.63 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.555 1.159 . . . . 73.01 110.278 -179.968 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 1.2 tt0 -61.94 -44.06 97.55 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.479 1.112 . . . . 74.23 110.252 -179.925 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 27.9 mm-40 -57.07 -30.81 64.61 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.527 1.142 . . . . 73.42 110.207 -179.981 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 4.1 mm? -72.79 -41.63 64.78 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.522 1.139 . . . . 74.33 109.316 -179.974 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -60.95 -27.58 68.34 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.442 1.089 . . . . 73.24 109.303 -179.996 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 26' ' ' GLU . . . . . 0.409 ' HG3' ' N ' ' A' ' 27' ' ' LEU . 0.0 OUTLIER -69.56 -32.05 70.6 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.515 1.134 . . . . 73.2 110.336 -179.992 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 27' ' ' LEU . . . . . 0.409 ' N ' ' HG3' ' A' ' 26' ' ' GLU . 0.1 OUTLIER -80.18 -29.85 38.73 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.443 1.09 . . . . 73.53 109.302 179.95 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -67.63 -54.49 19.25 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.463 1.102 . . . . 74.3 109.253 -179.958 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 7.7 ptmm? -60.8 -36.49 79.17 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.533 1.146 . . . . 74.21 109.236 -179.917 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 30' ' ' TRP . . . . . 0.502 ' O ' ' CD2' ' A' ' 33' ' ' LEU . 85.8 t90 -61.71 -64.59 0.89 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.539 1.15 . . . . 72.13 108.046 -179.964 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.21 -28.08 38.56 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.496 1.123 . . . . 73.12 109.326 179.948 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 1.7 t -52.21 -32.16 35.3 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.535 1.147 . . . . 75.42 109.996 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 33' ' ' LEU . . . . . 0.563 HD11 ' CD1' ' A' ' 34' ' ' TRP . 3.7 pp -52.69 -35.79 56.03 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.581 1.176 . . . . 75.13 109.288 -179.99 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 34' ' ' TRP . . . . . 0.563 ' CD1' HD11 ' A' ' 33' ' ' LEU . 66.5 m95 -70.36 -56.68 6.1 Favored 'General case' 0 C--N 1.326 -0.424 0 N-CA-C 108.065 -1.087 . . . . 72.25 108.065 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 1.3 m-80 . . . . . 0 C--N 1.325 -0.461 0 O-C-N 124.451 1.094 . . . . 73.13 109.32 179.943 . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.056 0 N-CA-C 111.018 -0.833 . . . . 41.05 111.018 . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 8.7 mm -75.98 -63.46 1.05 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.516 0.774 . . . . 74.11 109.287 -179.986 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -99.01 52.21 1.11 Allowed Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.49 1.119 . . . . 71.45 110.938 -179.962 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -74.49 -4.64 37.97 Favored 'General case' 0 C--N 1.323 -0.548 0 O-C-N 124.446 0.733 . . . . 64.1 109.318 179.981 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 6.5 m-85 -51.4 -46.38 62.83 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.477 1.111 . . . . 74.14 111.016 179.987 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -58.68 -57.92 17.31 Favored Glycine 0 CA--C 1.531 1.068 0 O-C-N 124.513 1.133 . . . . 70.3 110.981 -179.982 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -49.48 -45.83 47.41 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.534 0.785 . . . . 74.41 109.298 -179.98 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 2.8 mp -54.29 -35.13 62.27 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.497 1.123 . . . . 71.42 109.289 179.979 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -63.41 -51.71 52.41 Favored Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.486 1.116 . . . . 63.43 111.005 179.985 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 1.9 t80 -64.6 -35.26 80.43 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.518 0.775 . . . . 55.44 111.011 179.969 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 19.1 tp -73.09 -27.95 62.0 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.473 1.108 . . . . 72.23 109.329 179.951 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . 0.438 ' O ' ' CD ' ' A' ' 16' ' ' LYS . . . -69.89 -17.35 63.35 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.506 1.129 . . . . 73.52 109.274 -179.989 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -57.72 -27.92 63.4 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.508 1.13 . . . . 74.53 109.264 -179.974 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -85.85 -17.9 60.71 Favored Glycine 0 CA--C 1.529 0.948 0 O-C-N 124.558 1.161 . . . . 64.53 111.086 179.961 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 7.7 t -65.07 -20.18 66.35 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.475 0.75 . . . . 73.43 109.991 -179.972 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . 0.438 ' CD ' ' O ' ' A' ' 12' ' ' ALA . 0.8 OUTLIER -73.15 -21.44 60.7 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.461 1.1 . . . . 73.54 109.299 179.95 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 23.2 mtpt . . . . . 0 C--N 1.326 -0.444 0 O-C-N 124.438 1.086 . . . . 75.43 109.349 179.965 . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 18' ' ' ACA . . . . . 1.327 ' H62' ' C6 ' ' A' ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 13.9 mtmm . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.281 -0.637 . . . . 73.24 109.281 . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -113.11 153.6 27.95 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.556 1.16 . . . . 72.24 109.258 -179.984 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 1.4 tt0 -49.41 -38.26 28.44 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.511 1.132 . . . . 73.23 110.371 179.943 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 1.1 tp60 -59.32 -51.77 68.51 Favored 'General case' 0 C--N 1.327 -0.412 0 O-C-N 124.506 1.129 . . . . 61.14 110.297 179.981 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -54.43 -34.72 61.93 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.473 1.108 . . . . 74.53 110.265 -179.98 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -71.83 -38.98 70.06 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.571 1.169 . . . . 64.14 109.261 -179.958 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -61.16 -36.71 80.54 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.564 1.165 . . . . 72.51 109.266 -179.927 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -73.64 -40.6 63.63 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.553 1.158 . . . . 73.12 110.31 179.951 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -60.63 -30.24 69.75 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.494 1.121 . . . . 72.54 109.299 -179.989 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 41.9 t0 -62.46 -47.09 85.54 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.534 1.146 . . . . 72.13 109.298 179.987 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 7.1 mtpp -64.74 -30.02 71.02 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.5 1.125 . . . . 73.05 109.345 -179.995 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 30' ' ' TRP . . . . . 0.493 ' O ' ' CD2' ' A' ' 33' ' ' LEU . 85.6 t90 -66.03 -64.74 0.79 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.472 1.108 . . . . 63.25 108.06 179.928 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.16 -28.1 38.02 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.504 1.127 . . . . 71.31 109.305 179.947 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -52.27 -32.15 35.97 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.419 1.074 . . . . 54.53 109.976 -179.94 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 33' ' ' LEU . . . . . 0.551 HD11 ' CD1' ' A' ' 34' ' ' TRP . 3.7 pp -52.7 -36.25 56.96 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.43 1.081 . . . . 75.31 109.247 179.962 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 34' ' ' TRP . . . . . 0.551 ' CD1' HD11 ' A' ' 33' ' ' LEU . 46.0 m95 -67.65 -51.74 46.34 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.51 1.131 . . . . 64.42 108.009 -179.986 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.465 1.103 . . . . 74.51 109.266 -179.936 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.98 0 N-CA-C 111.036 -0.825 . . . . 74.24 111.036 . . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 3.0 mt -102.17 116.12 45.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.442 0.731 . . . . 75.43 109.33 -179.982 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 156.95 46.28 0.01 OUTLIER Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.523 1.139 . . . . 73.52 111.022 -179.998 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -68.2 -12.14 60.46 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.574 0.808 . . . . 73.41 109.257 -179.973 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 5.1 t80 -80.0 -1.14 38.37 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.508 1.13 . . . . 73.1 111.035 179.952 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -84.89 -25.93 39.53 Favored Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.469 1.105 . . . . 71.43 110.958 -179.986 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -70.58 -31.58 68.64 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.486 0.756 . . . . 74.23 109.305 179.975 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -67.92 -30.79 70.2 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.121 . . . . 75.21 109.332 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -73.95 -30.8 60.81 Favored Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.525 1.14 . . . . 71.34 111.036 179.969 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -85.7 -32.99 21.63 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.458 0.74 . . . . 73.3 111.006 -179.993 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 2.4 tp -63.97 -38.22 90.27 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.42 1.075 . . . . 75.23 109.261 179.961 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -61.88 -30.95 71.21 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.492 1.12 . . . . 72.02 109.315 -179.954 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -68.13 -41.96 80.89 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.536 1.148 . . . . 72.53 109.317 -179.964 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -66.35 -24.67 72.27 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.516 1.135 . . . . 73.24 110.953 179.957 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -71.79 -21.24 61.74 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.461 0.742 . . . . 62.23 109.998 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 8.1 mmtt -54.55 -23.9 18.61 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.507 1.13 . . . . 74.22 109.247 -179.933 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 10.6 mttt . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.519 1.137 . . . . 74.43 109.305 179.963 . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 18' ' ' ACA . . . . . 1.307 ' H62' ' C6 ' ' A' ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.304 0 N-CA-C 109.312 -0.625 . . . . 71.23 109.312 . . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 1.3 m120 -121.69 132.12 54.47 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.504 1.128 . . . . 65.34 109.305 -179.999 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -64.48 -39.75 94.4 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.497 1.123 . . . . 74.42 110.309 179.995 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 2.6 tt0 -62.4 -48.59 79.03 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.55 1.156 . . . . 73.33 110.267 179.995 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -53.84 -30.14 44.09 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.495 1.122 . . . . 71.31 110.336 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -74.58 -50.21 18.8 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.553 1.158 . . . . 74.24 109.284 -179.967 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 12.3 tp -55.77 -33.31 64.23 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.481 1.113 . . . . 74.1 109.329 -179.991 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 13.2 mm-40 -66.25 -35.86 81.5 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.517 1.136 . . . . 73.11 110.312 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -79.58 -29.38 41.22 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.496 1.123 . . . . 71.44 109.322 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 2.1 t0 -65.87 -55.64 15.97 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.533 1.146 . . . . 71.41 109.326 179.981 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -57.65 -36.99 72.59 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.558 1.161 . . . . 73.33 109.303 179.988 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 30' ' ' TRP . . . . . 0.493 ' O ' ' CD2' ' A' ' 33' ' ' LEU . 85.9 t90 -61.74 -64.69 0.86 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.523 1.139 . . . . 74.35 107.988 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.2 -28.03 38.05 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.516 1.135 . . . . 33.33 109.303 -179.997 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 1.5 t -52.25 -32.18 35.77 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.468 1.105 . . . . 74.32 110.006 -179.987 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 33' ' ' LEU . . . . . 0.493 ' CD2' ' O ' ' A' ' 30' ' ' TRP . 3.8 pp -52.73 -44.17 66.2 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.477 1.11 . . . . 74.14 109.274 -179.975 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 59.1 m95 -55.49 -56.28 22.1 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.591 1.182 . . . . 75.41 107.962 -179.917 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 2.1 m-80 . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.467 1.104 . . . . 75.44 109.301 -179.994 . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.974 0 N-CA-C 110.984 -0.846 . . . . 74.43 110.984 . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 85.3 mt -95.63 -87.06 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.495 0.762 . . . . 74.12 109.285 179.946 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 63.24 71.84 0.77 Allowed Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.524 1.14 . . . . 74.53 111.006 -179.99 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -72.36 -21.78 61.25 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.494 0.761 . . . . 52.33 109.3 -179.978 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 10.9 m-30 -63.73 -19.57 65.05 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.473 1.108 . . . . 72.35 110.974 179.968 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -66.34 -47.73 68.92 Favored Glycine 0 CA--C 1.531 1.054 0 O-C-N 124.534 1.146 . . . . 72.15 111.0 -179.938 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -66.43 -30.97 71.45 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.515 0.774 . . . . 75.13 109.297 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 22.5 tp -56.89 -42.43 79.86 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.499 1.125 . . . . 73.44 109.299 -179.948 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -69.15 -33.36 73.76 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.59 1.182 . . . . 71.1 111.016 179.965 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.6 OUTLIER -70.76 -31.75 68.66 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.481 0.754 . . . . 72.2 110.966 179.955 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 3.7 tp -71.58 -41.19 69.31 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.576 1.173 . . . . 62.11 109.303 -179.942 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -75.85 -23.33 55.68 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.519 1.137 . . . . 61.04 109.345 179.972 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -59.52 -24.01 63.3 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.494 1.121 . . . . 73.24 109.362 179.959 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -59.17 -28.56 64.31 Favored Glycine 0 CA--C 1.531 1.062 0 O-C-N 124.502 1.126 . . . . 71.41 110.99 179.999 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 2.6 m -79.94 -24.93 40.67 Favored 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.469 0.746 . . . . 53.25 110.017 179.982 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 1.3 mmmm -78.34 -58.82 3.05 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.475 1.11 . . . . 61.11 109.242 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.469 1.106 . . . . 74.44 109.321 179.966 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 18' ' ' ACA . . . . . 1.317 ' H62' ' C6 ' ' A' ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 8.4 mtmm . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 109.308 -0.627 . . . . 73.42 109.308 . . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -174.84 179.52 1.63 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.502 1.126 . . . . 72.53 109.325 179.962 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 13.3 mt-10 -68.29 -38.45 81.66 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.521 1.138 . . . . 62.34 110.371 179.963 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 47.5 tt0 -51.48 -47.1 63.29 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.528 1.143 . . . . 61.33 110.29 179.955 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 5.7 mm-40 -62.6 -31.75 72.63 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.445 1.091 . . . . 74.32 110.217 -179.91 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -73.02 -32.78 65.33 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.555 1.159 . . . . 73.4 109.318 -179.959 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 5.7 mp -66.68 -30.39 70.63 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.473 1.108 . . . . 73.4 109.286 179.986 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -73.4 -38.77 65.49 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.49 1.119 . . . . 71.04 110.318 179.992 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -65.4 -31.75 73.02 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.499 1.125 . . . . 75.04 109.29 179.975 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -63.25 -44.74 94.33 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.454 1.096 . . . . 74.15 109.23 -179.914 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -70.98 -30.01 66.16 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.544 1.152 . . . . 72.32 109.273 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 30' ' ' TRP . . . . . 0.49 ' O ' ' CD2' ' A' ' 33' ' ' LEU . 85.9 t90 -64.76 -64.73 0.8 Allowed 'General case' 0 C--N 1.325 -0.481 0 N-CA-C 108.02 -1.104 . . . . 74.11 108.02 179.983 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.18 -28.02 37.87 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.513 1.133 . . . . 62.51 109.312 -179.998 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 1.9 t -52.22 -32.22 35.7 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.519 1.137 . . . . 60.43 109.998 179.99 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 33' ' ' LEU . . . . . 0.559 HD11 ' CD1' ' A' ' 34' ' ' TRP . 3.7 pp -52.71 -41.91 64.37 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.586 1.179 . . . . 74.11 109.337 -179.974 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 34' ' ' TRP . . . . . 0.559 ' CD1' HD11 ' A' ' 33' ' ' LEU . 63.0 m95 -61.98 -52.17 65.09 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.514 1.134 . . . . 75.33 108.018 179.988 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 7.7 p30 . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.452 1.095 . . . . 74.44 109.289 179.964 . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.013 0 N-CA-C 110.988 -0.845 . . . . 75.31 110.988 . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 9.2 mt -88.69 131.22 36.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.53 0.782 . . . . 71.43 109.265 -179.928 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 174.93 143.45 4.49 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.43 1.081 . . . . 71.12 111.022 179.986 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -68.79 -22.76 64.25 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.483 0.755 . . . . 75.15 109.282 179.999 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 5' ' ' PHE . . . . . 0.406 ' CG ' ' N ' ' A' ' 6' ' ' GLY . 1.7 p90 -57.31 -32.77 67.02 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.503 1.127 . . . . 74.45 111.005 -179.98 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . 0.406 ' N ' ' CG ' ' A' ' 5' ' ' PHE . . . -70.58 -29.18 69.99 Favored Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.548 1.155 . . . . 74.32 110.955 -179.963 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -84.96 -25.78 27.59 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.469 0.746 . . . . 72.45 109.343 179.963 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 33.7 tp -61.46 -51.11 70.06 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.507 1.129 . . . . 73.53 109.34 179.975 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -59.57 -31.46 70.87 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.567 1.167 . . . . 72.3 110.978 -179.934 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . 0.496 ' O ' ' CD2' ' A' ' 10' ' ' PHE . 2.0 t80 -79.27 -31.79 43.48 Favored 'General case' 0 C--N 1.323 -0.545 0 O-C-N 124.521 0.777 . . . . 74.33 110.952 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -61.67 -45.37 94.31 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.473 1.108 . . . . 64.3 109.333 179.983 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -54.18 -48.87 70.47 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.523 1.139 . . . . 74.34 109.291 179.964 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -65.8 -25.01 67.04 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.48 1.113 . . . . 73.44 109.24 -179.961 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -74.07 -25.59 70.89 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.52 1.138 . . . . 73.43 110.991 -179.914 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 24.7 t -67.6 -66.31 0.58 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.468 0.746 . . . . 74.11 110.023 179.965 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 7.7 mmtp -55.97 -30.39 61.69 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.502 1.127 . . . . 75.32 109.286 -179.959 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 2.9 mttm . . . . . 0 C--N 1.324 -0.506 0 O-C-N 124.528 1.143 . . . . 70.13 109.326 179.998 . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 18' ' ' ACA . . . . . 1.309 ' H62' ' C6 ' ' A' ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 4.1 mttt . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 109.306 -0.627 . . . . 74.42 109.306 . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -161.06 143.68 12.56 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.506 1.129 . . . . 74.44 109.332 179.955 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 2.2 mt-10 -59.73 -39.37 84.48 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.458 1.099 . . . . 74.12 110.258 -179.973 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 20.5 tt0 -51.19 -45.02 61.68 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.493 1.121 . . . . 75.34 110.313 -179.946 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 16.2 mt-10 -62.89 -29.99 71.19 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.459 1.099 . . . . 74.23 110.295 179.993 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . 0.41 HD22 ' N ' ' A' ' 24' ' ' LEU . 0.3 OUTLIER -73.41 -41.78 62.9 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.512 1.133 . . . . 74.24 109.294 179.964 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -58.17 -50.1 74.72 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.572 1.17 . . . . 73.11 109.312 179.985 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 26' ' ' GLU . . . . . 0.405 ' HG3' ' N ' ' A' ' 27' ' ' LEU . 0.1 OUTLIER -61.57 -31.72 71.77 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.566 1.166 . . . . 75.02 110.311 -179.981 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 27' ' ' LEU . . . . . 0.405 ' N ' ' HG3' ' A' ' 26' ' ' GLU . 0.1 OUTLIER -64.2 -48.24 76.65 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.435 1.084 . . . . 75.35 109.269 -179.969 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -54.5 -34.59 61.93 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.48 1.112 . . . . 74.44 109.281 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 1.8 mttt -74.81 -31.35 61.69 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.545 1.153 . . . . 73.14 109.329 179.981 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 30' ' ' TRP . . . . . 0.49 ' O ' ' CD2' ' A' ' 33' ' ' LEU . 86.0 t90 -69.93 -64.7 0.83 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.51 1.131 . . . . 74.22 108.05 179.99 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.18 -28.12 38.4 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.453 1.096 . . . . 74.45 109.292 179.979 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -52.22 -32.09 35.08 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.465 1.103 . . . . 73.42 110.037 180.0 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 33' ' ' LEU . . . . . 0.561 HD11 ' CD1' ' A' ' 34' ' ' TRP . 3.8 pp -52.79 -37.46 59.76 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.54 1.15 . . . . 71.31 109.316 179.989 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 34' ' ' TRP . . . . . 0.561 ' CD1' HD11 ' A' ' 33' ' ' LEU . 77.1 m95 -69.88 -56.27 7.52 Favored 'General case' 0 C--N 1.325 -0.469 0 N-CA-C 107.965 -1.124 . . . . 74.3 107.965 179.998 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 35' ' ' ASN . . . . . 0.482 ' N ' ' ND2' ' A' ' 35' ' ' ASN . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.538 1.148 . . . . 71.13 109.242 -179.96 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.018 0 N-CA-C 111.012 -0.835 . . . . 60.04 111.012 . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 64.4 mt -71.81 -78.97 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.57 0.806 . . . . 73.15 109.329 179.974 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 138.63 83.49 0.1 Allowed Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.456 1.097 . . . . 73.22 110.974 179.984 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -66.68 -36.95 83.73 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.469 0.746 . . . . 74.14 109.35 179.923 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 1.8 m-85 -50.89 -40.3 56.27 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.463 1.102 . . . . 74.51 110.991 179.921 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -67.41 -39.46 91.51 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.562 1.164 . . . . 61.12 110.951 -179.977 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -64.9 -23.75 67.32 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.478 0.752 . . . . 73.23 109.298 179.98 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 2.1 mt -70.5 -24.08 62.78 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.488 1.117 . . . . 74.53 109.287 -179.984 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -91.6 -29.65 11.77 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.519 1.137 . . . . 73.42 111.036 179.964 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.2 OUTLIER -81.24 -31.79 33.64 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.546 0.792 . . . . 75.22 111.037 179.973 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 1.3 tp -66.83 -40.34 87.94 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.468 1.105 . . . . 74.45 109.215 -179.961 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -65.18 -23.9 67.23 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.543 1.152 . . . . 62.12 109.279 -179.961 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -71.31 -52.69 17.43 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.536 1.148 . . . . 72.14 109.32 179.984 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -62.91 -28.28 71.66 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.511 1.132 . . . . 74.51 111.032 179.969 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 5.9 m -53.45 -27.24 23.75 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.542 0.789 . . . . 73.32 110.021 179.991 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -63.93 -39.71 94.78 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.535 1.147 . . . . 74.54 109.33 179.964 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 11.3 mmtp . . . . . 0 C--N 1.324 -0.512 0 O-C-N 124.509 1.13 . . . . 75.55 109.385 179.917 . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 18' ' ' ACA . . . . . 1.335 ' H62' ' C6 ' ' A' ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 1.9 mtmp? . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 109.344 -0.613 . . . . 74.51 109.344 . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -129.59 177.56 7.13 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.469 1.106 . . . . 73.32 109.346 179.973 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 13.4 mt-10 -58.81 -41.1 85.99 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.486 1.116 . . . . 75.35 110.241 179.995 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 33.7 tt0 -53.02 -55.02 26.84 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.518 1.136 . . . . 74.45 110.249 -179.955 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 6.4 mt-10 -55.71 -34.63 65.28 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.525 1.141 . . . . 73.13 110.348 179.977 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -67.3 -41.04 86.03 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.494 1.121 . . . . 73.44 109.319 179.97 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -58.22 -28.8 65.18 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.536 1.148 . . . . 75.13 109.312 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 6.7 mt-10 -72.45 -43.23 64.05 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.483 1.115 . . . . 74.31 110.351 179.943 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -55.2 -31.95 61.84 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.565 1.165 . . . . 71.43 109.304 -179.992 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 7.3 t0 -61.57 -42.68 99.2 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.409 1.068 . . . . 73.1 109.235 -179.916 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 4.8 mmmt -66.48 -32.0 73.09 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.556 1.16 . . . . 71.3 109.358 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 30' ' ' TRP . . . . . 0.497 ' O ' ' CD2' ' A' ' 33' ' ' LEU . 86.0 t90 -63.91 -64.83 0.79 Allowed 'General case' 0 C--N 1.325 -0.479 0 N-CA-C 107.962 -1.125 . . . . 75.5 107.962 179.943 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.12 -28.15 37.82 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.48 1.112 . . . . 74.4 109.262 -179.946 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 2.8 t -52.26 -32.13 35.79 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.515 1.134 . . . . 71.44 109.983 -179.915 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 33' ' ' LEU . . . . . 0.553 HD11 ' CD1' ' A' ' 34' ' ' TRP . 3.7 pp -52.62 -36.54 56.68 Favored 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.44 1.087 . . . . 74.12 109.39 179.947 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 34' ' ' TRP . . . . . 0.553 ' CD1' HD11 ' A' ' 33' ' ' LEU . 74.9 m95 -70.69 -45.66 64.61 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.495 1.122 . . . . 75.52 107.991 -179.98 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.506 1.129 . . . . 72.53 109.305 179.991 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.941 0 N-CA-C 111.011 -0.836 . . . . 73.44 111.011 . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 11.9 mm -66.67 -51.31 57.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.419 0.717 . . . . 62.51 109.343 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 129.17 -4.98 6.38 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.43 1.081 . . . . 73.33 110.979 179.96 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -74.89 -5.76 45.43 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.528 0.781 . . . . 44.23 109.321 -179.973 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 17.4 m-85 -74.22 -21.7 59.68 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.468 1.105 . . . . 71.22 110.984 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -68.19 -52.96 24.46 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.443 1.089 . . . . 73.15 111.021 179.99 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -54.27 -27.44 35.11 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.538 0.787 . . . . 74.1 109.289 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 1.1 mp -63.84 -46.0 86.98 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.427 1.08 . . . . 74.14 109.344 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -57.51 -31.93 63.98 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.457 1.098 . . . . 65.02 110.976 -179.965 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -82.71 -30.79 28.88 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.529 0.782 . . . . 75.3 110.94 179.977 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 2.1 tm? -66.51 -37.83 85.92 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.479 1.112 . . . . 75.5 109.317 -179.959 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -61.52 -25.38 67.24 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.491 1.12 . . . . 64.54 109.342 179.987 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -73.41 -24.03 60.22 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.469 1.105 . . . . 62.31 109.299 179.931 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -60.42 -31.09 73.08 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.511 1.132 . . . . 63.44 111.026 -179.975 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 21.5 p -62.85 -19.57 64.25 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.575 0.809 . . . . 32.41 109.983 -179.96 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . 0.402 ' O ' ' C ' ' A' ' 17' ' ' LYS . 6.3 mmtp -58.37 -21.29 49.58 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.403 1.064 . . . . 75.25 109.276 179.991 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . 0.436 ' O ' ' C5 ' ' A' ' 18' ' ' ACA . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.519 0 O-C-N 124.54 1.15 . . . . 73.35 109.372 179.928 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 18' ' ' ACA . . . . . 1.297 ' H62' ' C6 ' ' A' ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 1.7 mtpt . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 109.304 -0.628 . . . . 75.13 109.304 . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 2.3 t-20 -141.88 153.63 44.57 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.481 1.113 . . . . 74.04 109.281 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 55.7 mt-10 -54.13 -39.02 66.07 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.531 1.144 . . . . 72.02 110.366 -179.979 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 5.4 mt-30 -62.77 -41.47 99.25 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.525 1.141 . . . . 74.1 110.279 179.967 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 1.2 mt-10 -67.16 -34.85 78.44 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.562 1.164 . . . . 73.55 110.287 179.98 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 5.8 mp -69.45 -45.86 68.09 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.483 1.114 . . . . 72.33 109.337 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -54.22 -45.5 72.27 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.49 1.119 . . . . 71.54 109.33 179.954 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 1.2 mm-40 -65.0 -46.72 80.22 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.583 1.177 . . . . 73.35 110.276 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -58.65 -29.3 66.45 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.517 1.136 . . . . 71.51 109.361 179.941 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 3.5 t0 -68.7 -49.5 58.45 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.46 1.1 . . . . 73.54 109.3 -179.961 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 9.2 mttm -65.7 -30.33 70.99 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.55 1.156 . . . . 75.04 109.325 179.948 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 30' ' ' TRP . . . . . 0.49 ' O ' ' CD2' ' A' ' 33' ' ' LEU . 85.9 t90 -64.85 -64.72 0.8 Allowed 'General case' 0 C--N 1.325 -0.484 0 N-CA-C 107.98 -1.119 . . . . 73.13 107.98 179.987 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.18 -28.08 38.1 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.448 1.093 . . . . 61.03 109.286 -179.942 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 1.4 t -52.29 -32.01 35.55 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.562 1.164 . . . . 74.03 110.049 -179.993 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 33' ' ' LEU . . . . . 0.49 ' CD2' ' O ' ' A' ' 30' ' ' TRP . 3.7 pp -52.8 -41.1 63.82 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.518 1.136 . . . . 73.21 109.308 179.971 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 57.8 m95 -59.24 -64.43 0.94 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.548 1.155 . . . . 74.13 108.013 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 35' ' ' ASN . . . . . 0.44 ' ND2' ' H ' ' A' ' 35' ' ' ASN . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.546 1.153 . . . . 75.41 109.336 179.949 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.978 0 N-CA-C 111.021 -0.832 . . . . 73.53 111.021 . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER -111.18 -54.01 5.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.505 0.767 . . . . 71.04 109.312 -179.963 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -163.16 121.56 1.03 Allowed Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.42 1.075 . . . . 74.24 110.979 179.954 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -74.5 -10.83 59.94 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.555 0.797 . . . . 74.12 109.271 179.99 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 36.9 m-85 -61.8 -54.89 36.13 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.472 1.107 . . . . 72.12 110.958 -179.909 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -61.0 -31.4 76.4 Favored Glycine 0 CA--C 1.529 0.951 0 O-C-N 124.516 1.135 . . . . 74.44 111.024 179.966 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.3 tp -74.77 -27.08 60.18 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.552 0.795 . . . . 75.44 109.305 179.983 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 2.2 tm? -69.91 -29.2 66.32 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.481 1.113 . . . . 65.41 109.266 -179.972 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -73.08 -30.93 62.35 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.527 1.142 . . . . 71.31 111.078 179.962 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . 0.526 ' CD1' ' C ' ' A' ' 10' ' ' PHE . 0.0 OUTLIER -85.71 -37.27 19.56 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.516 0.774 . . . . 75.04 110.967 179.97 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.424 ' CD1' ' C ' ' A' ' 11' ' ' LEU . 1.0 OUTLIER -61.13 -46.25 91.32 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.458 1.099 . . . . 74.33 109.259 179.996 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -68.25 -27.9 66.75 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.447 1.092 . . . . 70.52 109.362 179.991 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -73.76 -28.57 61.74 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.556 1.16 . . . . 50.45 109.227 -179.954 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -83.89 -42.73 7.52 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.503 1.127 . . . . 65.14 110.998 179.994 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -51.61 -36.94 47.84 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.528 0.781 . . . . 75.44 109.972 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 16.0 mmmt -70.06 -27.55 64.72 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.523 1.139 . . . . 73.14 109.28 -179.976 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.524 0 O-C-N 124.451 1.094 . . . . 71.23 109.334 179.978 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 18' ' ' ACA . . . . . 1.31 ' H62' ' C6 ' ' A' ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 6.9 mmtt . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 109.283 -0.636 . . . . 74.3 109.283 . . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 1.5 t30 -116.83 157.33 25.77 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.55 1.156 . . . . 73.42 109.261 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 1.6 tt0 -49.98 -39.45 41.03 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.509 1.13 . . . . 74.14 110.336 -179.942 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 11.3 mp0 -51.67 -54.17 31.01 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.431 1.082 . . . . 72.14 110.275 179.937 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -53.83 -31.07 47.99 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.515 1.134 . . . . 75.13 110.232 -179.884 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 7.3 mp -75.05 -35.83 61.87 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.552 1.157 . . . . 73.23 109.278 -179.966 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -69.93 -26.68 64.25 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.475 1.11 . . . . 73.31 109.311 179.997 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -59.35 -46.97 87.16 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.528 1.142 . . . . 73.42 110.36 179.973 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -51.65 -33.26 32.8 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.51 1.131 . . . . 75.55 109.239 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 39.2 t0 -62.75 -49.19 75.99 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.512 1.132 . . . . 71.53 109.251 -179.956 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 11.6 mttm -59.91 -31.67 70.04 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.54 1.15 . . . . 74.14 109.317 -179.968 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 30' ' ' TRP . . . . . 0.491 ' O ' ' CD2' ' A' ' 33' ' ' LEU . 85.8 t90 -66.31 -64.71 0.8 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.506 1.129 . . . . 75.22 107.97 -179.995 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.17 -28.09 38.09 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.553 1.158 . . . . 62.43 109.337 179.979 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 1.1 p -52.17 -32.2 34.95 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.542 1.151 . . . . 75.34 110.021 179.947 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 33' ' ' LEU . . . . . 0.535 HD12 ' CD1' ' A' ' 34' ' ' TRP . 3.7 pp -52.77 -41.64 64.26 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.506 1.129 . . . . 64.25 109.303 -179.968 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 34' ' ' TRP . . . . . 0.535 ' CD1' HD12 ' A' ' 33' ' ' LEU . 76.1 m95 -64.58 -41.53 96.21 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.505 1.128 . . . . 75.12 107.973 -179.993 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.54 1.15 . . . . 74.45 109.333 -179.97 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.953 0 N-CA-C 111.039 -0.824 . . . . 42.34 111.039 . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 2.3 tt -90.02 167.04 1.73 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.533 0.784 . . . . 75.2 109.35 179.951 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 148.08 138.57 3.07 Favored Glycine 0 CA--C 1.528 0.905 0 O-C-N 124.491 1.119 . . . . 51.35 111.013 -179.996 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -78.41 -4.58 48.99 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.461 0.742 . . . . 64.44 109.358 179.954 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 29.7 m-85 -62.53 -59.88 4.33 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.535 1.147 . . . . 72.41 111.003 179.986 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -64.03 -45.93 92.62 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.581 1.176 . . . . 71.41 110.945 -179.983 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -50.93 -30.69 15.48 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.452 0.736 . . . . 64.43 109.309 -179.966 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 2.9 tp -65.07 -40.98 95.46 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.478 1.111 . . . . 74.33 109.332 179.987 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -77.34 -28.62 57.57 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.501 1.126 . . . . 62.13 110.948 179.994 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 25.6 t80 -75.19 -16.2 60.51 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.439 0.729 . . . . 73.33 111.015 179.988 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 6.1 tt -72.98 -43.9 61.68 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.481 1.113 . . . . 72.13 109.286 -179.932 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -57.99 -42.64 85.56 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.475 1.11 . . . . 75.13 109.329 179.939 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -52.03 -44.52 64.23 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.536 1.147 . . . . 73.14 109.355 179.982 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -61.21 -28.78 69.7 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.444 1.09 . . . . 73.34 110.999 179.963 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -72.08 -47.81 48.7 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.562 0.801 . . . . 62.44 109.937 -179.969 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 8.9 mmtt -58.55 -35.52 72.46 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.509 1.131 . . . . 75.35 109.288 -179.972 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 23.6 mtpt . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.55 1.156 . . . . 74.53 109.285 179.984 . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 18' ' ' ACA . . . . . 1.31 ' H62' ' C6 ' ' A' ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 6.1 mmtm . . . . . 0 N--CA 1.454 -0.275 0 N-CA-C 109.318 -0.623 . . . . 72.12 109.318 . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -136.0 142.78 44.52 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.471 1.107 . . . . 72.53 109.287 180.0 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -64.56 -44.45 90.71 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.576 1.173 . . . . 74.53 110.285 -179.99 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 4.8 mp0 -62.98 -54.75 33.5 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.479 1.112 . . . . 72.05 110.252 -179.956 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -54.41 -36.3 63.82 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.544 1.152 . . . . 72.31 110.322 -179.966 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 4.0 tt -71.67 -36.58 70.69 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.503 1.127 . . . . 72.45 109.304 -179.993 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 50.3 tp -72.1 -28.68 63.45 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.472 1.107 . . . . 74.54 109.32 -179.966 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 1.1 mm-40 -73.12 -38.19 66.41 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.515 1.134 . . . . 74.24 110.315 -179.995 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -79.57 -29.04 41.14 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.489 1.118 . . . . 64.32 109.306 -179.989 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 32.6 t70 -66.57 -52.96 39.8 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.494 1.121 . . . . 71.25 109.268 -179.983 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 5.8 ptmm? -61.09 -36.5 79.84 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.521 1.138 . . . . 73.53 109.268 -179.975 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 30' ' ' TRP . . . . . 0.494 ' O ' ' CD2' ' A' ' 33' ' ' LEU . 85.9 t90 -61.33 -64.76 0.84 Allowed 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.513 1.133 . . . . 73.14 108.079 179.944 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.2 -28.06 38.24 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.465 1.103 . . . . 74.22 109.341 179.958 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 1.8 t -52.26 -32.13 35.7 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.523 1.139 . . . . 73.03 109.994 179.976 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 33' ' ' LEU . . . . . 0.494 ' CD2' ' O ' ' A' ' 30' ' ' TRP . 3.7 pp -52.73 -42.72 65.16 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.481 1.113 . . . . 74.12 109.284 -179.971 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 34' ' ' TRP . . . . . 0.474 ' CD1' HD12 ' A' ' 33' ' ' LEU . 54.2 m95 -58.11 -45.63 86.93 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.56 1.163 . . . . 72.34 108.013 179.982 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 22.6 m-80 . . . . . 0 C--N 1.324 -0.512 0 O-C-N 124.521 1.138 . . . . 72.31 109.304 -179.97 . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.99 0 N-CA-C 110.979 -0.848 . . . . 54.01 110.979 . . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 97.0 mt -67.31 -85.8 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.517 0.775 . . . . 74.45 109.271 -179.96 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -63.83 100.63 0.4 Allowed Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.518 1.136 . . . . 73.33 111.018 179.98 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -76.73 -12.13 59.94 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.402 0.707 . . . . 73.11 109.319 179.959 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 34.4 m-85 -71.61 -41.48 68.84 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.433 1.083 . . . . 73.31 110.944 -179.949 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -68.22 -26.21 74.25 Favored Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.48 1.113 . . . . 72.52 111.04 179.999 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -71.87 -48.87 42.82 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.448 0.734 . . . . 75.24 109.311 179.971 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 2.8 mt -59.91 -27.82 67.06 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.479 1.112 . . . . 72.24 109.347 179.999 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -85.86 -20.7 55.26 Favored Glycine 0 CA--C 1.531 1.049 0 O-C-N 124.549 1.155 . . . . 73.25 110.973 179.968 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 2.3 t80 -79.74 -37.94 34.41 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.53 0.782 . . . . 74.21 110.938 -179.973 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 1.7 tm? -71.69 -39.32 70.3 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.468 1.105 . . . . 73.04 109.292 -179.985 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -63.96 -26.77 68.73 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.478 1.111 . . . . 61.24 109.315 179.999 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -68.43 -47.96 65.86 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.501 1.126 . . . . 65.4 109.315 -179.98 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -51.01 -30.39 22.91 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.449 1.093 . . . . 74.21 110.983 -179.995 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 11.3 t -61.61 -43.18 99.34 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.514 0.773 . . . . 73.15 110.059 -179.989 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 8.3 mmtm -50.93 -42.35 59.57 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.565 1.166 . . . . 74.55 109.319 179.96 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.324 -0.507 0 O-C-N 124.524 1.14 . . . . 74.31 109.273 179.959 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 18' ' ' ACA . . . . . 1.339 ' H62' ' C6 ' ' A' ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 1.3 mmmt . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 109.261 -0.644 . . . . 72.31 109.261 . . . . . . . . . 0 0 . 1 . 012 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . 0.422 ' OD1' ' N ' ' A' ' 20' ' ' ASN . 0.0 OUTLIER -141.17 152.47 44.68 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.478 1.111 . . . . 72.52 109.269 -179.946 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -51.31 -40.78 59.76 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.5 1.125 . . . . 74.31 110.286 179.906 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 4.7 mt-30 -56.96 -48.83 77.43 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.494 1.121 . . . . 74.03 110.312 179.999 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 23' ' ' GLU . . . . . 0.411 ' HG3' ' ND2' ' A' ' 20' ' ' ASN . 1.9 mt-10 -56.24 -33.66 65.62 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.447 1.092 . . . . 72.31 110.347 179.959 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . 0.4 HD11 ' N ' ' A' ' 24' ' ' LEU . 0.3 OUTLIER -74.6 -35.37 62.98 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.538 1.149 . . . . 64.11 109.253 -179.947 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -59.99 -27.81 67.17 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.52 1.137 . . . . 75.52 109.301 179.973 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 1.2 pt-20 -66.13 -33.93 76.9 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.519 1.137 . . . . 74.04 110.314 -179.997 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -77.91 -31.69 51.29 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.453 1.096 . . . . 73.41 109.323 -179.966 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 6.1 t0 -66.27 -53.75 33.1 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.467 1.104 . . . . 71.22 109.316 179.941 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 1.3 pttp -59.92 -37.13 78.6 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.467 1.104 . . . . 72.13 109.273 -179.995 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 30' ' ' TRP . . . . . 0.491 ' O ' ' CD2' ' A' ' 33' ' ' LEU . 85.9 t90 -61.37 -64.67 0.87 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.514 1.133 . . . . 75.13 107.984 -179.934 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.21 -28.13 38.85 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.476 1.11 . . . . 73.03 109.305 -179.984 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 1.7 t -52.21 -32.14 35.19 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.54 1.15 . . . . 75.14 109.976 179.977 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 33' ' ' LEU . . . . . 0.511 HD13 ' CD1' ' A' ' 34' ' ' TRP . 3.7 pp -52.67 -37.33 58.6 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.504 1.128 . . . . 72.21 109.296 179.975 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 34' ' ' TRP . . . . . 0.511 ' CD1' HD13 ' A' ' 33' ' ' LEU . 72.9 m95 -68.31 -34.33 75.95 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.446 1.091 . . . . 74.5 108.071 179.984 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 4.5 m-80 . . . . . 0 C--N 1.326 -0.424 0 O-C-N 124.459 1.1 . . . . 55.23 109.25 -179.978 . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.989 0 N-CA-C 111.025 -0.83 . . . . 73.33 111.025 . . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 5.7 tp -72.28 140.71 17.58 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.428 0 O-C-N 124.476 0.751 . . . . 53.11 109.285 179.942 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 61.15 23.57 62.08 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.505 1.128 . . . . 74.24 110.996 179.954 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -67.14 -31.01 71.16 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.47 0.747 . . . . 73.12 109.328 179.995 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 9.2 m-85 -50.09 -41.12 47.6 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.565 1.165 . . . . 72.25 111.006 179.973 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -55.04 -43.5 83.1 Favored Glycine 0 CA--C 1.529 0.943 0 O-C-N 124.461 1.101 . . . . 72.13 111.02 179.984 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.5 tm? -54.17 -38.35 65.47 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.457 0.74 . . . . 73.15 109.318 180.0 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 15.2 tp -64.68 -26.3 68.32 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.468 1.105 . . . . 74.3 109.32 179.953 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -73.07 -42.43 44.08 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.497 1.123 . . . . 62.14 110.936 -179.931 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 1.0 OUTLIER -68.52 -37.01 79.66 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.539 0.788 . . . . 74.24 111.019 179.969 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 25.2 tp -58.21 -39.56 79.35 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.602 1.189 . . . . 64.33 109.319 179.995 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -75.11 -23.43 57.92 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.481 1.113 . . . . 72.52 109.296 -179.982 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -71.17 -26.95 63.2 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.552 1.157 . . . . 75.14 109.293 179.974 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -78.47 -25.68 60.63 Favored Glycine 0 CA--C 1.529 0.923 0 O-C-N 124.506 1.129 . . . . 70.43 111.0 179.979 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 20.2 m -56.93 -35.24 68.82 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.447 0.734 . . . . 72.35 110.047 -179.95 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . 0.431 ' CD ' ' N ' ' A' ' 16' ' ' LYS . 3.6 mptt -74.94 -46.58 34.73 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.428 1.08 . . . . 75.12 109.325 179.929 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.324 -0.5 0 O-C-N 124.457 1.098 . . . . 74.22 109.321 -179.999 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 18' ' ' ACA . . . . . 1.301 ' H62' ' C6 ' ' A' ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 3.1 mtpp . . . . . 0 N--CA 1.454 -0.253 0 N-CA-C 109.282 -0.636 . . . . 74.42 109.282 . . . . . . . . . 0 0 . 1 . 013 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -131.24 131.14 43.71 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.527 1.142 . . . . 74.14 109.247 -179.965 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 2.6 mt-10 -49.89 -45.79 51.12 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.468 1.105 . . . . 74.15 110.294 179.952 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 49.2 mt-30 -56.73 -50.5 72.05 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.537 1.148 . . . . 63.12 110.316 -179.98 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 6.0 mt-10 -53.87 -33.29 55.97 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.511 1.132 . . . . 70.24 110.26 -179.964 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 4.0 mp -74.04 -39.57 63.44 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.54 1.15 . . . . 71.12 109.323 -179.987 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -54.02 -31.09 50.15 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.493 1.121 . . . . 74.35 109.254 -179.986 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 1.9 mt-10 -62.9 -41.6 99.49 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.545 1.153 . . . . 74.24 110.317 -179.999 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -65.3 -30.26 71.1 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.49 1.119 . . . . 72.45 109.344 179.959 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 6.8 t70 -68.38 -38.5 81.43 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.51 1.132 . . . . 71.44 109.304 -179.967 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 24.6 mmtt -75.42 -30.3 60.02 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.432 1.083 . . . . 74.31 109.278 -179.99 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 30' ' ' TRP . . . . . 0.502 ' O ' ' CD2' ' A' ' 33' ' ' LEU . 86.0 t90 -69.81 -64.79 0.82 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.502 1.126 . . . . 74.3 108.009 179.943 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.16 -28.06 37.8 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.491 1.12 . . . . 71.52 109.324 -179.992 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -52.25 -32.14 35.67 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.441 1.088 . . . . 72.15 110.042 179.978 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 33' ' ' LEU . . . . . 0.502 ' CD2' ' O ' ' A' ' 30' ' ' TRP . 3.8 pp -52.71 -39.93 62.49 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.515 1.134 . . . . 72.42 109.287 -179.993 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 34' ' ' TRP . . . . . 0.426 ' CD1' HD13 ' A' ' 33' ' ' LEU . 45.4 m95 -59.54 -48.97 79.6 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.496 1.123 . . . . 72.45 107.982 179.965 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.501 1.126 . . . . 71.04 109.307 -179.969 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.946 0 N-CA-C 111.003 -0.839 . . . . 42.32 111.003 . . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 28.1 mm -81.73 109.17 15.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.403 0.707 . . . . 63.54 109.237 -179.995 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 146.13 -32.08 1.55 Allowed Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.47 1.107 . . . . 72.42 110.998 179.944 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -72.38 -53.57 11.91 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.48 0.753 . . . . 54.34 109.276 -179.952 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 7.1 t80 -55.42 -36.67 66.71 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.488 1.117 . . . . 74.13 110.983 179.971 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -51.79 -28.59 23.84 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.517 1.136 . . . . 43.24 111.013 179.976 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -57.35 -39.83 76.78 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.477 0.751 . . . . 73.2 109.319 179.966 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 21.4 tp -66.03 -27.38 68.06 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.445 1.091 . . . . 74.21 109.258 -179.974 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -74.13 -27.46 66.25 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.509 1.131 . . . . 74.43 110.952 -179.94 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . 0.572 ' CD1' ' C ' ' A' ' 10' ' ' PHE . 0.0 OUTLIER -85.67 -33.2 21.62 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.554 0.796 . . . . 74.1 110.973 -179.974 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 33.3 tp -56.82 -43.3 80.89 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.5 1.125 . . . . 71.14 109.346 179.992 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -59.08 -40.82 86.45 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.489 1.118 . . . . 75.11 109.276 -179.998 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -61.93 -24.75 67.17 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.461 1.101 . . . . 73.23 109.31 -179.961 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -60.66 -18.42 52.14 Favored Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.508 1.13 . . . . 64.55 111.013 179.942 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 8.6 t -66.15 -31.35 72.14 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.452 0.736 . . . . 73.13 110.016 180.0 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -74.42 -50.29 19.08 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.533 1.146 . . . . 72.3 109.264 -179.986 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 20.0 mttt . . . . . 0 C--N 1.324 -0.519 0 O-C-N 124.55 1.156 . . . . 72.44 109.325 179.986 . . . . . . . . 0 0 . 1 . 014 nuclear orig full ' A' A ' 18' ' ' ACA . . . . . 1.306 ' H62' ' C6 ' ' A' ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 109.324 -0.621 . . . . 74.31 109.324 . . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 17.8 m120 -144.43 120.86 10.99 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.555 1.16 . . . . 71.22 109.274 179.985 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -65.43 -44.29 87.8 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.588 1.18 . . . . 71.32 110.306 179.962 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 2.4 mt-30 -54.71 -53.01 60.53 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.497 1.123 . . . . 73.13 110.286 -179.976 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -58.88 -33.01 70.02 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.573 1.171 . . . . 74.33 110.267 -179.957 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -70.38 -34.83 73.05 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.529 1.143 . . . . 73.05 109.257 -179.961 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 6.0 tp -55.37 -37.71 67.9 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.454 1.096 . . . . 72.44 109.33 179.985 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 7.3 mm-40 -73.65 -52.98 11.5 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.538 1.149 . . . . 73.1 110.266 -179.958 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 27' ' ' LEU . . . . . 0.412 ' O ' ' CD1' ' A' ' 27' ' ' LEU . 0.3 OUTLIER -51.82 -31.58 28.06 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.5 1.125 . . . . 64.23 109.313 -179.979 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 1.1 t70 -62.87 -47.86 81.5 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.51 1.131 . . . . 74.13 109.271 -179.945 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 2.5 mmtm -59.18 -32.15 69.65 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.448 1.092 . . . . 74.21 109.327 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 30' ' ' TRP . . . . . 0.494 ' O ' ' CD2' ' A' ' 33' ' ' LEU . 85.8 t90 -65.99 -64.76 0.79 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.534 1.146 . . . . 73.42 107.96 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.14 -28.09 37.67 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.449 1.093 . . . . 75.23 109.329 179.988 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -52.16 -32.26 35.01 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.5 1.125 . . . . 74.51 110.04 179.955 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 33' ' ' LEU . . . . . 0.54 HD13 ' CD1' ' A' ' 34' ' ' TRP . 3.8 pp -52.71 -43.07 65.39 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.494 1.121 . . . . 74.13 109.301 -179.96 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 34' ' ' TRP . . . . . 0.54 ' CD1' HD13 ' A' ' 33' ' ' LEU . 49.9 m95 -58.51 -42.98 88.93 Favored 'General case' 0 C--N 1.325 -0.484 0 N-CA-C 108.014 -1.106 . . . . 75.03 108.014 179.96 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 35' ' ' ASN . . . . . 0.437 ' N ' ' ND2' ' A' ' 35' ' ' ASN . 0.1 OUTLIER . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.552 1.157 . . . . 65.2 109.292 179.999 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.981 0 N-CA-C 110.984 -0.846 . . . . 71.31 110.984 . . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 1.1 tt -66.22 158.13 5.24 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.477 0.751 . . . . 72.41 109.306 -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 119.49 64.47 0.28 Allowed Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.531 1.144 . . . . 64.12 110.964 179.966 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -78.0 -12.95 60.03 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.508 0.77 . . . . 72.31 109.314 179.962 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 67.6 m-85 -50.0 -39.23 40.55 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.554 1.159 . . . . 73.32 110.978 179.971 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -73.97 -29.13 63.33 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.429 1.081 . . . . 72.45 110.97 -179.958 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -70.85 -26.87 63.46 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.536 0.786 . . . . 73.2 109.286 179.996 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -71.96 -27.75 62.99 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.478 1.111 . . . . 75.53 109.307 -179.991 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -81.07 -40.74 11.1 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.463 1.102 . . . . 72.2 111.004 -179.965 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.9 OUTLIER -72.09 -34.11 68.41 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.518 0.775 . . . . 74.23 111.022 179.993 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 7.2 tt -71.8 -43.27 65.95 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.468 1.105 . . . . 73.33 109.361 179.975 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -65.12 -27.49 68.77 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.378 1.049 . . . . 63.1 109.276 179.928 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -64.76 -43.51 93.05 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.503 1.127 . . . . 62.45 109.339 -179.981 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -64.31 -27.76 72.06 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.501 1.126 . . . . 74.2 111.068 179.928 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 7.3 t -64.42 -24.33 67.59 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.549 0.793 . . . . 71.15 109.978 -179.985 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 14.6 mmtm -49.23 -56.36 9.59 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.485 1.115 . . . . 73.31 109.302 179.946 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 14.8 mmtt . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.497 1.123 . . . . 74.3 109.246 -179.986 . . . . . . . . 0 0 . 1 . 015 nuclear orig full ' A' A ' 18' ' ' ACA . . . . . 1.332 ' H62' ' C6 ' ' A' ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.452 -0.332 0 N-CA-C 109.343 -0.614 . . . . 72.14 109.343 . . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -148.39 155.75 41.63 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.544 1.153 . . . . 74.3 109.287 -179.976 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 8.2 mt-10 -69.83 -46.72 65.01 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.568 1.168 . . . . 73.24 110.269 -179.989 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 10.2 tt0 -56.42 -55.25 35.97 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.47 1.106 . . . . 73.34 110.289 -179.939 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 32.6 mt-10 -53.68 -31.87 49.47 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.462 1.101 . . . . 64.12 110.347 179.943 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -69.11 -33.03 72.83 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.469 1.106 . . . . 75.44 109.276 -179.995 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -62.24 -37.37 85.17 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.527 1.142 . . . . 73.44 109.341 179.953 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 45.3 mm-40 -55.75 -39.38 71.09 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.439 1.087 . . . . 71.54 110.293 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -66.93 -29.33 69.17 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.495 1.122 . . . . 75.25 109.296 -179.969 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 37.8 t0 -63.92 -51.56 63.9 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.578 1.174 . . . . 71.32 109.312 -179.977 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -58.83 -32.05 69.05 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.54 1.15 . . . . 74.23 109.33 179.962 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 30' ' ' TRP . . . . . 0.489 ' O ' ' CD2' ' A' ' 33' ' ' LEU . 85.8 t90 -66.33 -64.78 0.78 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.464 1.102 . . . . 75.31 108.039 179.982 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.2 -28.0 37.99 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.542 1.151 . . . . 71.2 109.328 179.996 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -52.31 -32.17 36.53 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.562 1.164 . . . . 73.52 109.975 -179.991 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 33' ' ' LEU . . . . . 0.489 ' CD2' ' O ' ' A' ' 30' ' ' TRP . 3.7 pp -52.62 -39.48 61.75 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.505 1.128 . . . . 74.44 109.349 179.974 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 38.1 m95 -58.39 -43.46 88.53 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.541 1.151 . . . . 75.2 107.971 -179.967 . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.501 1.125 . . . . 73.31 109.276 -179.976 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.003 0 N-CA-C 111.048 -0.821 . . . . 62.33 111.048 . . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 4.0 mt -77.73 146.37 8.48 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.485 0.756 . . . . 73.24 109.251 179.98 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -75.76 73.77 1.64 Allowed Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.533 1.146 . . . . 62.55 110.991 179.984 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -78.49 -26.47 46.0 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.545 0.791 . . . . 74.55 109.237 -179.936 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 26.9 p90 -63.81 -30.78 71.84 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.536 1.147 . . . . 74.44 111.079 179.97 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -68.55 -35.12 80.51 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.522 1.139 . . . . 61.02 110.971 -179.955 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 2.6 tp -64.7 -48.47 74.58 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.416 0.715 . . . . 75.13 109.305 179.964 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -56.7 -26.99 58.08 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.485 1.116 . . . . 74.41 109.285 -179.971 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -71.35 -28.12 70.38 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.445 1.09 . . . . 55.03 110.999 -179.974 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . 0.429 ' CD2' ' C ' ' A' ' 10' ' ' PHE . 0.0 OUTLIER -85.67 -35.87 20.63 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.518 0.775 . . . . 62.31 111.068 179.913 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 2.5 tp -54.54 -36.4 64.25 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.549 1.156 . . . . 75.51 109.345 179.967 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -62.71 -45.63 91.88 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.515 1.134 . . . . 74.52 109.293 179.996 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -62.31 -24.11 67.13 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.495 1.122 . . . . 74.12 109.321 179.958 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -71.3 -28.48 69.84 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.425 1.078 . . . . 65.41 110.98 179.999 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 37.3 m -44.9 -40.0 5.92 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.527 0.781 . . . . 61.54 109.993 -179.993 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -72.88 -42.61 63.43 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.483 1.115 . . . . 73.21 109.285 179.977 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 13.5 mttm . . . . . 0 C--N 1.324 -0.526 0 O-C-N 124.566 1.166 . . . . 75.11 109.337 179.965 . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 18' ' ' ACA . . . . . 1.339 ' H62' ' C6 ' ' A' ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 2.2 mtmm . . . . . 0 N--CA 1.454 -0.242 0 N-CA-C 109.307 -0.627 . . . . 72.13 109.307 . . . . . . . . . 0 0 . 1 . 016 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 1.5 m-20 -139.8 140.59 36.68 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.496 1.123 . . . . 70.14 109.297 -179.983 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 1.5 mm-40 -61.84 -50.95 70.23 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.576 1.173 . . . . 65.0 110.303 -179.998 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 3.0 tt0 -54.75 -48.14 72.97 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.495 1.122 . . . . 74.12 110.313 179.968 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -63.33 -30.82 71.89 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.569 1.168 . . . . 75.33 110.333 179.957 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 1.4 tt -74.3 -32.0 62.7 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.447 1.092 . . . . 74.42 109.288 -179.956 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -64.91 -39.2 93.16 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.467 1.104 . . . . 72.43 109.323 179.949 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 19.9 mm-40 -55.28 -33.1 62.93 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.424 1.077 . . . . 75.23 110.352 179.987 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -80.72 -29.72 36.35 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.446 1.091 . . . . 75.11 109.268 179.989 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 21.4 t0 -65.41 -52.99 49.56 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.537 1.148 . . . . 64.41 109.319 179.99 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -58.41 -36.25 73.3 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.486 1.116 . . . . 73.2 109.302 -179.965 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 30' ' ' TRP . . . . . 0.497 ' O ' ' CD2' ' A' ' 33' ' ' LEU . 85.8 t90 -61.87 -64.71 0.85 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.486 1.116 . . . . 75.4 108.056 179.93 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.27 -28.01 38.85 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.425 1.078 . . . . 75.33 109.315 -179.983 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 1.5 t -52.28 -32.08 35.75 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.507 1.13 . . . . 74.23 110.017 179.986 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 33' ' ' LEU . . . . . 0.497 ' CD2' ' O ' ' A' ' 30' ' ' TRP . 3.8 pp -52.8 -36.0 57.73 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.514 1.134 . . . . 73.42 109.306 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 70.9 m95 -66.3 -46.69 76.06 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.599 1.187 . . . . 75.04 108.001 179.951 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.326 -0.45 0 O-C-N 124.466 1.104 . . . . 75.22 109.249 -179.934 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.949 0 N-CA-C 111.077 -0.809 . . . . 73.14 111.077 . . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 1.1 mp -94.27 -20.46 6.18 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.405 0 O-C-N 124.456 0.739 . . . . 74.3 109.285 -179.944 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -167.67 173.36 42.68 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.525 1.141 . . . . 61.25 110.972 -179.949 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -80.71 -20.02 43.81 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.439 0.729 . . . . 73.12 109.279 179.982 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 99.1 m-85 -54.28 -32.92 57.51 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.483 1.114 . . . . 75.53 110.993 179.97 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -56.64 -35.31 66.61 Favored Glycine 0 CA--C 1.531 1.059 0 O-C-N 124.488 1.117 . . . . 74.13 111.013 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -72.08 -41.55 67.22 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.469 0.746 . . . . 64.52 109.318 179.932 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 1.3 mm? -70.98 -25.6 62.78 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.581 1.176 . . . . 72.4 109.288 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -88.03 -17.9 56.92 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.524 1.14 . . . . 75.23 110.94 -179.917 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.4 OUTLIER -83.69 -35.56 24.4 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.522 0.777 . . . . 73.51 111.044 179.989 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.446 ' CD1' ' C ' ' A' ' 11' ' ' LEU . 2.3 tm? -61.59 -47.31 86.08 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.479 1.112 . . . . 74.11 109.261 -179.992 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -53.88 -27.18 28.69 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.496 1.123 . . . . 72.34 109.355 179.954 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -74.02 -36.14 64.41 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.469 1.106 . . . . 74.32 109.312 -179.957 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -65.02 -24.38 70.18 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.427 1.079 . . . . 71.33 110.965 -179.976 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 12.5 m -43.85 -35.18 1.84 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.493 0.76 . . . . 74.34 110.025 -179.976 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . 0.412 ' HD2' ' N ' ' A' ' 16' ' ' LYS . 0.9 OUTLIER -78.36 -55.4 5.27 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.497 1.123 . . . . 75.32 109.349 179.937 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.488 1.117 . . . . 74.44 109.307 179.968 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 18' ' ' ACA . . . . . 1.333 ' H62' ' C6 ' ' A' ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 16.7 mmtp . . . . . 0 N--CA 1.453 -0.321 0 N-CA-C 109.287 -0.635 . . . . 75.25 109.287 . . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -143.05 162.9 34.27 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.474 1.109 . . . . 72.01 109.28 -179.977 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 2.9 mt-10 -54.5 -40.0 68.12 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.478 1.111 . . . . 65.1 110.3 -179.979 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 5.6 mt-30 -59.07 -45.84 89.78 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.524 1.14 . . . . 75.22 110.26 -179.975 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -60.44 -32.15 71.1 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.447 1.092 . . . . 75.41 110.351 179.961 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -74.75 -37.48 62.48 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.428 1.08 . . . . 74.35 109.316 179.99 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 6.4 mp -61.32 -50.93 70.95 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.462 1.101 . . . . 70.44 109.301 179.967 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 14.1 mt-10 -60.28 -47.78 84.55 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.453 1.095 . . . . 71.33 110.331 179.98 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -55.54 -38.52 69.38 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.47 1.106 . . . . 75.13 109.327 179.969 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -62.9 -45.73 91.13 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.464 1.103 . . . . 71.32 109.314 -179.977 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 6.4 mttt -63.54 -30.07 71.24 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.482 1.113 . . . . 75.4 109.343 179.957 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 30' ' ' TRP . . . . . 0.487 ' O ' ' CD2' ' A' ' 33' ' ' LEU . 85.9 t90 -66.24 -64.76 0.79 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.497 1.123 . . . . 71.12 108.018 179.986 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.11 -28.21 38.04 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.492 1.12 . . . . 73.21 109.304 179.97 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -52.21 -32.07 34.83 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.5 1.125 . . . . 73.34 110.006 -179.952 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 33' ' ' LEU . . . . . 0.495 HD12 ' CD1' ' A' ' 34' ' ' TRP . 3.8 pp -52.78 -36.91 58.88 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.468 1.105 . . . . 74.45 109.246 179.993 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 34' ' ' TRP . . . . . 0.495 ' CD1' HD12 ' A' ' 33' ' ' LEU . 59.4 m95 -66.79 -46.54 74.93 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.565 1.165 . . . . 75.51 108.001 179.99 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 3.5 p30 . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.527 1.142 . . . . 73.21 109.383 179.964 . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.05 0 N-CA-C 111.001 -0.84 . . . . 75.3 111.001 . . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 1.2 mt -88.19 -29.62 5.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.513 0.773 . . . . 73.34 109.275 179.957 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -91.95 99.84 2.6 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.496 1.123 . . . . 73.35 110.965 179.989 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -80.66 -6.93 59.07 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.524 0.779 . . . . 73.34 109.33 179.947 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 5' ' ' PHE . . . . . 0.489 ' CD1' ' N ' ' A' ' 6' ' ' GLY . 21.3 p90 -76.22 -36.9 58.34 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.549 1.156 . . . . 65.1 111.0 -179.972 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . 0.489 ' N ' ' CD1' ' A' ' 5' ' ' PHE . . . -76.19 -28.27 60.5 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.455 1.097 . . . . 71.24 110.942 -179.986 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -65.92 -45.04 83.36 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.573 0.808 . . . . 73.45 109.274 -179.935 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.0 OUTLIER -59.97 -48.35 82.06 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.498 1.124 . . . . 73.34 109.323 179.955 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -57.28 -46.04 92.14 Favored Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.468 1.105 . . . . 72.22 110.964 -179.964 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . 0.45 ' CD1' ' O ' ' A' ' 10' ' ' PHE . 0.8 OUTLIER -68.48 -28.47 67.06 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.482 0.754 . . . . 74.4 111.039 179.978 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 2.5 tm? -65.0 -41.17 95.63 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.482 1.114 . . . . 74.53 109.292 179.985 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -65.59 -51.72 57.59 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.554 1.159 . . . . 73.3 109.309 -179.991 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -66.4 -25.63 66.86 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.541 1.151 . . . . 74.04 109.326 179.969 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -82.3 -21.92 59.72 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.476 1.11 . . . . 73.25 111.022 -179.97 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 3.1 t -57.19 -20.6 27.7 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.488 0.758 . . . . 75.13 109.994 179.988 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -78.98 -33.97 44.62 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.442 1.088 . . . . 74.42 109.349 179.961 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . 0.432 ' CG ' ' N6 ' ' A' ' 18' ' ' ACA . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.518 1.136 . . . . 74.01 109.298 179.948 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 18' ' ' ACA . . . . . 1.338 ' H62' ' C6 ' ' A' ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.325 0 N-CA-C 109.286 -0.635 . . . . 74.12 109.286 . . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 4.2 m120 -143.73 165.07 28.69 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.483 1.114 . . . . 71.13 109.269 -179.965 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 4.9 mt-10 -50.27 -43.8 53.44 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.574 1.172 . . . . 74.0 110.327 179.955 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 35.9 tt0 -54.14 -46.83 72.33 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.493 1.121 . . . . 73.45 110.288 -179.985 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 12.6 mm-40 -61.2 -31.41 71.17 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.567 1.167 . . . . 70.41 110.332 179.941 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -71.04 -40.18 71.84 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.478 1.112 . . . . 75.14 109.287 -179.98 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -57.15 -43.54 82.58 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.441 1.088 . . . . 71.11 109.273 -179.965 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 1.3 mm-40 -57.81 -32.16 67.29 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.493 1.12 . . . . 74.05 110.305 179.98 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -62.74 -43.76 97.97 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.548 1.155 . . . . 75.11 109.267 -179.979 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 19.1 t70 -55.07 -38.94 68.68 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.476 1.11 . . . . 64.05 109.336 179.97 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 8.5 mttt -69.92 -30.11 67.44 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.573 1.171 . . . . 75.51 109.325 179.993 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 30' ' ' TRP . . . . . 0.502 ' O ' ' CD2' ' A' ' 33' ' ' LEU . 85.9 t90 -70.66 -64.71 0.85 Allowed 'General case' 0 C--N 1.326 -0.446 0 N-CA-C 107.929 -1.137 . . . . 73.33 107.929 -179.93 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.1 -28.13 37.43 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.572 1.17 . . . . 74.21 109.336 179.946 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -52.16 -32.16 34.64 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.49 1.118 . . . . 75.44 110.054 179.939 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 33' ' ' LEU . . . . . 0.513 HD13 ' CD1' ' A' ' 34' ' ' TRP . 3.8 pp -52.72 -40.51 63.09 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.503 1.127 . . . . 74.32 109.378 -179.994 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 34' ' ' TRP . . . . . 0.513 ' CD1' HD13 ' A' ' 33' ' ' LEU . 75.8 m95 -65.9 -49.46 67.97 Favored 'General case' 0 C--N 1.326 -0.43 0 N-CA-C 107.977 -1.12 . . . . 74.14 107.977 -179.99 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.463 1.102 . . . . 72.42 109.332 179.981 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.978 0 N-CA-C 110.987 -0.845 . . . . 55.31 110.987 . . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 9.8 mm -100.4 121.78 51.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.506 0.768 . . . . 72.35 109.312 179.939 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -167.7 42.91 0.24 Allowed Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.576 1.173 . . . . 43.04 111.024 179.996 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -75.62 -3.99 37.55 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.474 0.749 . . . . 75.31 109.364 179.946 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 6.5 m-85 -68.35 -14.85 63.29 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.398 1.061 . . . . 75.41 110.97 -179.982 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -77.44 -43.96 14.35 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.589 1.181 . . . . 63.31 110.999 -179.966 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -58.59 -42.1 87.29 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.478 0.752 . . . . 75.44 109.295 179.99 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -59.2 -23.22 62.08 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.489 1.118 . . . . 72.33 109.307 179.991 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -84.25 -36.84 11.89 Favored Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.524 1.14 . . . . 62.1 110.998 -179.949 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . 0.415 ' O ' ' CD2' ' A' ' 10' ' ' PHE . 2.3 t80 -69.19 -25.69 64.46 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.476 0.75 . . . . 72.2 110.979 -179.992 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 2.0 tm? -71.5 -48.14 50.9 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.49 1.119 . . . . 75.22 109.299 -179.95 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -65.88 -19.44 65.88 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.59 1.181 . . . . 71.15 109.274 179.997 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -62.12 -45.79 91.92 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.554 1.159 . . . . 72.41 109.252 -179.941 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -61.58 -23.58 63.02 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.563 1.164 . . . . 63.21 110.998 -179.956 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 4.0 p -74.55 -28.33 60.91 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.462 0.742 . . . . 74.15 110.026 179.975 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 8.6 mmmt -57.43 -28.35 63.23 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.507 1.13 . . . . 71.25 109.302 179.97 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.491 1.119 . . . . 73.41 109.276 -179.985 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 18' ' ' ACA . . . . . 1.297 ' H62' ' C6 ' ' A' ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 3.5 pttm . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 109.307 -0.627 . . . . 74.15 109.307 . . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 76.9 m-20 -156.06 125.58 6.29 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.456 1.097 . . . . 74.24 109.277 179.986 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 2.3 mm-40 -69.5 -44.25 71.47 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.518 1.136 . . . . 75.04 110.336 179.968 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -51.0 -52.83 38.82 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.491 1.119 . . . . 74.13 110.305 179.978 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -54.92 -32.15 60.94 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.481 1.113 . . . . 75.41 110.335 179.971 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -72.93 -44.51 61.11 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.569 1.168 . . . . 75.34 109.229 -179.984 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 2.8 mp -55.88 -32.59 63.82 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.514 1.133 . . . . 71.01 109.287 -179.949 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 3.3 mm-40 -67.01 -38.85 86.69 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.479 1.112 . . . . 72.42 110.248 -179.957 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -52.63 -36.9 57.42 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.483 1.114 . . . . 73.11 109.3 179.998 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 64.0 t0 -60.86 -33.75 73.55 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.534 1.146 . . . . 74.14 109.292 -179.969 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 6.2 mttt -75.61 -29.78 59.35 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.521 1.138 . . . . 74.51 109.281 -179.953 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 30' ' ' TRP . . . . . 0.499 ' O ' ' CD2' ' A' ' 33' ' ' LEU . 85.9 t90 -69.56 -64.65 0.84 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.494 1.121 . . . . 74.32 107.995 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.26 -28.02 38.78 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.555 1.159 . . . . 64.21 109.291 -179.971 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -52.25 -32.17 35.74 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.543 1.152 . . . . 62.41 110.03 179.938 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 33' ' ' LEU . . . . . 0.499 ' CD2' ' O ' ' A' ' 30' ' ' TRP . 3.7 pp -52.65 -44.04 65.9 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.486 1.116 . . . . 73.14 109.344 179.937 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 37.0 m95 -52.16 -46.06 65.31 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.542 1.151 . . . . 74.42 107.999 179.984 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 22.5 m-80 . . . . . 0 C--N 1.324 -0.506 0 O-C-N 124.541 1.151 . . . . 71.22 109.302 179.975 . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.013 0 N-CA-C 111.024 -0.83 . . . . 72.55 111.024 . . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 3.7 mp -77.51 -35.09 21.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.496 0.762 . . . . 73.11 109.284 -179.978 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 57.24 69.21 1.34 Allowed Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.544 1.152 . . . . 70.41 111.039 -179.978 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -84.56 -11.85 55.26 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.481 0.753 . . . . 75.24 109.291 -179.938 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 1.8 m-30 -50.98 -63.62 1.07 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.558 1.161 . . . . 75.34 111.045 179.927 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -54.55 -32.11 52.91 Favored Glycine 0 CA--C 1.529 0.969 0 O-C-N 124.558 1.161 . . . . 63.31 110.991 -179.958 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -66.51 -26.94 67.4 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.462 0.742 . . . . 74.51 109.263 -180.0 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -60.42 -43.97 96.22 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.468 1.105 . . . . 75.4 109.282 179.96 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -77.78 -42.88 15.88 Favored Glycine 0 CA--C 1.529 0.936 0 O-C-N 124.49 1.118 . . . . 71.51 111.011 179.983 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 25.6 t80 -66.55 -21.2 66.15 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.466 0.745 . . . . 75.32 111.002 -179.986 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 1.1 tp -62.45 -43.98 97.52 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.515 1.134 . . . . 74.31 109.268 179.994 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -57.99 -47.26 83.53 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.451 1.094 . . . . 74.35 109.333 -179.97 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -70.07 -27.13 64.38 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.488 1.117 . . . . 71.42 109.425 179.915 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -75.81 -24.26 70.15 Favored Glycine 0 CA--C 1.529 0.958 0 O-C-N 124.481 1.113 . . . . 70.43 111.032 179.967 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 93.3 p -77.16 -21.45 54.04 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.439 0.729 . . . . 52.21 109.997 179.98 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 11.1 mmtt -70.4 -28.73 65.3 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.485 1.116 . . . . 73.21 109.229 -179.906 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 18.1 mttt . . . . . 0 C--N 1.324 -0.52 0 O-C-N 124.529 1.143 . . . . 73.41 109.34 179.981 . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 18' ' ' ACA . . . . . 1.318 ' H62' ' C6 ' ' A' ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 19' ' ' LYS . . . . . 0.4 ' O ' ' CG ' ' A' ' 20' ' ' ASN . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.278 0 N-CA-C 109.309 -0.626 . . . . 72.41 109.309 . . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 20' ' ' ASN . . . . . 0.4 ' CG ' ' O ' ' A' ' 19' ' ' LYS . 7.4 m120 -173.43 123.46 0.38 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.505 1.128 . . . . 71.53 109.312 -179.968 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 8.8 mp0 -66.85 -38.25 86.02 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.546 1.154 . . . . 75.22 110.312 179.968 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 8.4 tm0? -62.93 -45.77 90.92 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.487 1.117 . . . . 75.34 110.259 -179.932 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 15.4 mm-40 -56.75 -33.27 66.41 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.49 1.119 . . . . 74.14 110.298 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -74.4 -33.56 63.05 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.491 1.119 . . . . 75.23 109.377 179.913 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 1.6 tp -60.58 -30.04 69.55 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.547 1.154 . . . . 75.12 109.252 -179.98 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 2.1 pt-20 -69.88 -34.89 74.16 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.456 1.097 . . . . 75.51 110.304 -179.959 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -77.82 -28.86 50.4 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.506 1.129 . . . . 75.21 109.294 179.954 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 6.8 t70 -66.52 -53.61 33.06 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.576 1.173 . . . . 72.54 109.307 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 14.9 ptpt -58.09 -36.13 72.42 Favored 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.493 1.121 . . . . 75.22 109.307 -179.922 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 30' ' ' TRP . . . . . 0.495 ' O ' ' CD2' ' A' ' 33' ' ' LEU . 85.9 t90 -63.71 -64.69 0.83 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.504 1.127 . . . . 74.04 107.969 -179.991 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -53.47 -28.07 28.62 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.574 1.171 . . . . 74.04 109.328 179.968 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 1.1 p -52.3 -33.44 42.34 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.468 1.105 . . . . 71.31 110.007 -179.998 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 33' ' ' LEU . . . . . 0.495 ' CD2' ' O ' ' A' ' 30' ' ' TRP . 3.6 pp -52.66 -35.55 55.28 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.466 1.104 . . . . 75.21 109.313 179.952 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 34' ' ' TRP . . . . . 0.459 ' CD1' HD11 ' A' ' 33' ' ' LEU . 70.6 m95 -70.04 -54.65 12.21 Favored 'General case' 0 C--N 1.325 -0.46 0 N-CA-C 108.023 -1.102 . . . . 73.02 108.023 179.977 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 46.9 m-80 . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.466 1.103 . . . . 73.3 109.29 -179.957 . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 7.6 m-85 . . . . . 0 N--CA 1.453 -0.324 0 CA-C-O 120.53 0.205 . . . . 63.52 111.034 . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -83.57 -31.28 27.69 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.465 1.103 . . . . 64.11 110.966 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -76.9 -24.6 52.51 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.48 0.753 . . . . 63.21 109.308 179.964 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 4.9 mp -58.69 -49.95 75.68 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.483 1.115 . . . . 53.24 109.326 179.988 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -60.4 -42.69 99.04 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.5 1.125 . . . . 62.44 111.048 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -65.25 -29.16 69.92 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.446 0.733 . . . . 74.14 111.002 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 9.0 tp -69.38 -38.71 78.14 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.544 1.152 . . . . 53.13 109.255 179.96 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -67.88 -29.66 68.83 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.504 1.127 . . . . 72.22 109.328 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.482 1.114 . . . . 73.52 109.315 179.995 . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 110.333 -0.247 . . . . 74.22 110.333 . . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -57.0 -54.98 40.6 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.44 1.088 . . . . 72.14 110.317 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 86.4 mt-10 -56.87 -29.81 63.28 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.546 1.154 . . . . 71.14 110.324 179.973 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -75.17 -37.81 61.11 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.509 1.131 . . . . 72.12 109.268 179.974 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -65.58 -34.7 78.85 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.441 1.088 . . . . 73.21 109.309 -179.966 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -73.47 -32.31 64.25 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.53 1.144 . . . . 74.0 110.277 179.957 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 27' ' ' LEU . . . . . 0.682 HD13 ' O ' ' A' ' 27' ' ' LEU . 0.4 OUTLIER -72.44 -32.52 66.36 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.539 1.149 . . . . 74.33 109.333 -179.984 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 3.3 t70 -62.06 -45.08 95.11 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.448 1.092 . . . . 74.4 109.281 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -61.42 -32.41 72.37 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.408 1.067 . . . . 63.41 109.333 179.969 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 30' ' ' TRP . . . . . 0.685 ' O ' HD23 ' A' ' 33' ' ' LEU . 86.0 t90 -65.04 -64.71 0.8 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.532 1.145 . . . . 75.54 107.992 -179.978 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.22 -28.07 38.58 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.531 1.144 . . . . 63.32 109.302 -179.951 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER -52.26 -32.12 35.72 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.565 1.165 . . . . 74.23 110.037 179.974 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 33' ' ' LEU . . . . . 0.685 HD23 ' O ' ' A' ' 30' ' ' TRP . 3.7 pp -52.72 -42.79 65.19 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.486 1.116 . . . . 61.14 109.304 179.992 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 74.2 m95 -63.23 -37.92 89.13 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.533 1.146 . . . . 73.24 108.025 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 45.2 m-80 . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.462 1.101 . . . . 71.35 109.354 179.925 . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 18.3 m-85 . . . . . 0 N--CA 1.453 -0.281 0 CA-C-O 120.485 0.183 . . . . 74.3 110.952 . . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -57.28 -33.41 65.34 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.504 1.128 . . . . 72.44 110.948 -179.979 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -64.15 -28.71 69.95 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.512 0.772 . . . . 75.15 109.301 -179.955 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 1.8 tp -70.2 -25.87 63.61 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.557 1.16 . . . . 74.44 109.323 179.926 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -84.04 -23.89 50.51 Favored Glycine 0 CA--C 1.529 0.951 0 O-C-N 124.54 1.15 . . . . 72.11 111.023 179.97 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -85.71 -31.91 22.2 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.484 0.756 . . . . 74.33 110.942 -179.902 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -73.66 -34.4 64.92 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.544 1.153 . . . . 74.4 109.293 179.959 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -75.09 -16.7 60.55 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.427 1.079 . . . . 71.34 109.362 179.951 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.514 0 O-C-N 124.554 1.159 . . . . 64.12 109.374 179.961 . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 50.8 mt-10 . . . . . 0 N--CA 1.454 -0.26 0 N-CA-C 110.33 -0.248 . . . . 54.22 110.33 . . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 16.1 tt0 -63.5 -45.04 92.48 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.503 1.127 . . . . 74.12 110.313 179.999 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 6.7 mt-10 -65.29 -34.51 78.51 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.468 1.105 . . . . 73.3 110.257 179.975 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 2.9 tt -72.85 -35.86 67.32 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.481 1.113 . . . . 74.25 109.315 -179.956 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 17.7 tp -64.56 -45.62 86.31 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.456 1.098 . . . . 73.11 109.295 179.949 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 31.6 mt-10 -61.55 -31.71 71.76 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.516 1.135 . . . . 73.31 110.28 -179.98 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -80.58 -28.83 37.04 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.472 1.108 . . . . 74.52 109.307 -179.964 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -66.53 -57.18 7.84 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.49 1.119 . . . . 62.43 109.314 179.979 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -57.31 -37.4 72.41 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.542 1.151 . . . . 63.33 109.3 179.985 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 30' ' ' TRP . . . . . 0.677 ' O ' HD23 ' A' ' 33' ' ' LEU . 86.0 t90 -61.13 -64.69 0.87 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.548 1.155 . . . . 71.42 107.99 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.14 -28.12 37.88 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.511 1.132 . . . . 63.44 109.293 179.975 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 1.7 t -52.3 -32.12 36.22 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.516 1.135 . . . . 73.21 109.964 -179.921 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 33' ' ' LEU . . . . . 0.677 HD23 ' O ' ' A' ' 30' ' ' TRP . 3.7 pp -52.68 -41.69 64.09 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.523 1.139 . . . . 73.31 109.38 179.961 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 55.9 m95 -59.96 -44.71 94.25 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.557 1.16 . . . . 64.11 108.009 179.973 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.324 -0.519 0 O-C-N 124.503 1.127 . . . . 75.15 109.336 179.981 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 N--CA 1.454 -0.265 0 CA-C-O 120.53 0.205 . . . . 74.12 111.04 . . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -70.26 -32.71 68.66 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.565 1.165 . . . . 75.35 110.989 -179.961 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 7' ' ' LEU . . . . . 0.51 HD13 ' O ' ' A' ' 7' ' ' LEU . 0.6 OUTLIER -54.55 -40.8 69.05 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.517 0.775 . . . . 63.31 109.237 -179.961 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 4.1 tp -58.29 -43.51 88.08 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.508 1.13 . . . . 71.52 109.298 -180.0 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -65.54 -47.82 74.12 Favored Glycine 0 CA--C 1.531 1.085 0 O-C-N 124.497 1.123 . . . . 53.14 110.988 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 10' ' ' PHE . . . . . 0.441 ' O ' ' HB3' ' A' ' 13' ' ' ALA . 11.5 t80 -62.57 -31.07 71.82 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.533 0.784 . . . . 72.31 111.034 -179.973 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -72.45 -35.79 68.37 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.531 1.145 . . . . 74.13 109.304 179.941 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -66.92 -20.74 65.96 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.489 1.118 . . . . 72.4 109.259 -179.974 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 13' ' ' ALA . . . . . 0.441 ' HB3' ' O ' ' A' ' 10' ' ' PHE . . . . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.532 1.145 . . . . 71.03 109.261 -179.941 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 22.1 mp0 . . . . . 0 N--CA 1.454 -0.265 0 N-CA-C 110.278 -0.267 . . . . 71.52 110.278 . . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 1.2 tt0 -61.94 -44.06 97.55 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.479 1.112 . . . . 72.41 110.252 -179.925 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 27.9 mm-40 -57.07 -30.81 64.61 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.527 1.142 . . . . 73.42 110.207 -179.981 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 4.1 mm? -72.79 -41.63 64.78 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.522 1.139 . . . . 71.14 109.316 -179.974 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -60.95 -27.58 68.34 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.442 1.089 . . . . 73.24 109.303 -179.996 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 26' ' ' GLU . . . . . 0.407 ' HG3' ' N ' ' A' ' 27' ' ' LEU . 0.0 OUTLIER -69.56 -32.05 70.6 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.515 1.134 . . . . 73.2 110.336 -179.992 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 27' ' ' LEU . . . . . 0.407 ' N ' ' HG3' ' A' ' 26' ' ' GLU . 0.1 OUTLIER -80.18 -29.85 38.73 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.443 1.09 . . . . 63.42 109.302 179.95 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -67.63 -54.49 19.25 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.463 1.102 . . . . 72.44 109.253 -179.958 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 7.7 ptmm? -60.8 -36.49 79.17 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.533 1.146 . . . . 71.41 109.236 -179.917 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 30' ' ' TRP . . . . . 0.669 ' O ' HD23 ' A' ' 33' ' ' LEU . 85.8 t90 -61.71 -64.59 0.89 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.539 1.15 . . . . 71.42 108.046 -179.964 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.21 -28.08 38.56 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.496 1.123 . . . . 73.12 109.326 179.948 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 1.7 t -52.21 -32.16 35.3 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.535 1.147 . . . . 75.42 109.996 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 33' ' ' LEU . . . . . 0.669 HD23 ' O ' ' A' ' 30' ' ' TRP . 3.7 pp -52.69 -35.79 56.03 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.581 1.176 . . . . 63.13 109.288 -179.99 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 66.5 m95 -70.36 -56.68 6.1 Favored 'General case' 0 C--N 1.326 -0.424 0 N-CA-C 108.065 -1.087 . . . . 72.25 108.065 -179.997 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 1.3 m-80 . . . . . 0 C--N 1.325 -0.461 0 O-C-N 124.451 1.094 . . . . 73.13 109.32 179.943 . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 6.5 m-85 . . . . . 0 N--CA 1.452 -0.335 0 CA-C-O 120.499 0.19 . . . . 60.02 111.016 . . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -58.68 -57.92 17.31 Favored Glycine 0 CA--C 1.531 1.068 0 O-C-N 124.513 1.133 . . . . 61.33 110.981 -179.982 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 7' ' ' LEU . . . . . 0.428 ' HA ' HD22 ' A' ' 7' ' ' LEU . 0.3 OUTLIER -49.48 -45.83 47.41 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.534 0.785 . . . . 74.41 109.298 -179.98 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 2.8 mp -54.29 -35.13 62.27 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.497 1.123 . . . . 71.42 109.289 179.979 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -63.41 -51.71 52.41 Favored Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.486 1.116 . . . . 63.43 111.005 179.985 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 1.9 t80 -64.6 -35.26 80.43 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.518 0.775 . . . . 53.34 111.011 179.969 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 19.1 tp -73.09 -27.95 62.0 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.473 1.108 . . . . 64.35 109.329 179.951 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -69.89 -17.35 63.35 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.506 1.129 . . . . 73.52 109.274 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.508 1.13 . . . . 74.53 109.264 -179.974 . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 1.4 tt0 . . . . . 0 N--CA 1.452 -0.325 0 N-CA-C 110.371 -0.233 . . . . 65.22 110.371 . . . . . . . . . 0 0 . 1 . 004 nuclear build core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 1.1 tp60 -59.32 -51.77 68.51 Favored 'General case' 0 C--N 1.327 -0.412 0 O-C-N 124.506 1.129 . . . . 51.15 110.297 179.981 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -54.43 -34.72 61.93 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.473 1.108 . . . . 71.52 110.265 -179.98 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -71.83 -38.98 70.06 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.571 1.169 . . . . 55.33 109.261 -179.958 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -61.16 -36.71 80.54 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.564 1.165 . . . . 63.04 109.266 -179.927 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -73.64 -40.6 63.63 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.553 1.158 . . . . 54.53 110.31 179.951 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 27' ' ' LEU . . . . . 0.418 HD22 ' HA ' ' A' ' 27' ' ' LEU . 0.2 OUTLIER -60.63 -30.24 69.75 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.494 1.121 . . . . 72.54 109.299 -179.989 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 41.9 t0 -62.46 -47.09 85.54 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.534 1.146 . . . . 72.13 109.298 179.987 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 7.1 mtpp -64.74 -30.02 71.02 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.5 1.125 . . . . 73.05 109.345 -179.995 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 30' ' ' TRP . . . . . 0.685 ' O ' HD23 ' A' ' 33' ' ' LEU . 85.6 t90 -66.03 -64.74 0.79 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.472 1.108 . . . . 62.3 108.06 179.928 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.16 -28.1 38.02 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.504 1.127 . . . . 64.44 109.305 179.947 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -52.27 -32.15 35.97 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.419 1.074 . . . . 31.35 109.976 -179.94 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 33' ' ' LEU . . . . . 0.685 HD23 ' O ' ' A' ' 30' ' ' TRP . 3.7 pp -52.7 -36.25 56.96 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.43 1.081 . . . . 53.43 109.247 179.962 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 46.0 m95 -67.65 -51.74 46.34 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.51 1.131 . . . . 54.42 108.009 -179.986 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.465 1.103 . . . . 74.51 109.266 -179.936 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 5.1 t80 . . . . . 0 N--CA 1.453 -0.314 0 CA-C-O 120.498 0.19 . . . . 73.1 111.035 . . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -84.89 -25.93 39.53 Favored Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.469 1.105 . . . . 71.43 110.958 -179.986 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -70.58 -31.58 68.64 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.486 0.756 . . . . 73.31 109.305 179.975 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -67.92 -30.79 70.2 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.121 . . . . 75.21 109.332 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -73.95 -30.8 60.81 Favored Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.525 1.14 . . . . 71.34 111.036 179.969 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -85.7 -32.99 21.63 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.458 0.74 . . . . 73.3 111.006 -179.993 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 2.4 tp -63.97 -38.22 90.27 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.42 1.075 . . . . 75.23 109.261 179.961 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -61.88 -30.95 71.21 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.492 1.12 . . . . 72.02 109.315 -179.954 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.536 1.148 . . . . 72.22 109.317 -179.964 . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.454 -0.272 0 N-CA-C 110.309 -0.256 . . . . 74.42 110.309 . . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 2.6 tt0 -62.4 -48.59 79.03 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.55 1.156 . . . . 53.14 110.267 179.995 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -53.84 -30.14 44.09 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.495 1.122 . . . . 71.31 110.336 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -74.58 -50.21 18.8 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.553 1.158 . . . . 74.24 109.284 -179.967 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 12.3 tp -55.77 -33.31 64.23 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.481 1.113 . . . . 64.42 109.329 -179.991 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 13.2 mm-40 -66.25 -35.86 81.5 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.517 1.136 . . . . 73.11 110.312 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -79.58 -29.38 41.22 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.496 1.123 . . . . 71.44 109.322 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 2.1 t0 -65.87 -55.64 15.97 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.533 1.146 . . . . 71.41 109.326 179.981 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -57.65 -36.99 72.59 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.558 1.161 . . . . 63.11 109.303 179.988 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 30' ' ' TRP . . . . . 0.67 ' O ' HD23 ' A' ' 33' ' ' LEU . 85.9 t90 -61.74 -64.69 0.86 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.523 1.139 . . . . 74.35 107.988 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.2 -28.03 38.05 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.516 1.135 . . . . 33.33 109.303 -179.997 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 1.5 t -52.25 -32.18 35.77 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.468 1.105 . . . . 74.32 110.006 -179.987 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 33' ' ' LEU . . . . . 0.67 HD23 ' O ' ' A' ' 30' ' ' TRP . 3.8 pp -52.73 -44.17 66.2 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.477 1.11 . . . . 74.14 109.274 -179.975 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 59.1 m95 -55.49 -56.28 22.1 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.591 1.182 . . . . 75.41 107.962 -179.917 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 2.1 m-80 . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.467 1.104 . . . . 40.21 109.301 -179.994 . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 10.9 m-30 . . . . . 0 N--CA 1.453 -0.306 0 CA-C-O 120.467 0.175 . . . . 72.35 110.974 . . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -66.34 -47.73 68.92 Favored Glycine 0 CA--C 1.531 1.054 0 O-C-N 124.534 1.146 . . . . 72.15 111.0 -179.938 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -66.43 -30.97 71.45 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.515 0.774 . . . . 72.33 109.297 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 22.5 tp -56.89 -42.43 79.86 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.499 1.125 . . . . 70.31 109.299 -179.948 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -69.15 -33.36 73.76 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.59 1.182 . . . . 71.1 111.016 179.965 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.6 OUTLIER -70.76 -31.75 68.66 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.481 0.754 . . . . 60.1 110.966 179.955 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 3.7 tp -71.58 -41.19 69.31 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.576 1.173 . . . . 62.11 109.303 -179.942 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -75.85 -23.33 55.68 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.519 1.137 . . . . 60.23 109.345 179.972 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.421 0 O-C-N 124.494 1.121 . . . . 73.24 109.362 179.959 . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 13.3 mt-10 . . . . . 0 N--CA 1.453 -0.321 0 N-CA-C 110.371 -0.233 . . . . 62.34 110.371 . . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 47.5 tt0 -51.48 -47.1 63.29 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.528 1.143 . . . . 54.4 110.29 179.955 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 5.7 mm-40 -62.6 -31.75 72.63 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.445 1.091 . . . . 74.32 110.217 -179.91 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -73.02 -32.78 65.33 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.555 1.159 . . . . 73.14 109.318 -179.959 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 5.7 mp -66.68 -30.39 70.63 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.473 1.108 . . . . 73.4 109.286 179.986 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -73.4 -38.77 65.49 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.49 1.119 . . . . 65.21 110.318 179.992 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -65.4 -31.75 73.02 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.499 1.125 . . . . 70.45 109.29 179.975 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -63.25 -44.74 94.33 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.454 1.096 . . . . 74.15 109.23 -179.914 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -70.98 -30.01 66.16 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.544 1.152 . . . . 72.32 109.273 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 30' ' ' TRP . . . . . 0.672 ' O ' HD23 ' A' ' 33' ' ' LEU . 85.9 t90 -64.76 -64.73 0.8 Allowed 'General case' 0 C--N 1.325 -0.481 0 N-CA-C 108.02 -1.104 . . . . 71.44 108.02 179.983 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.18 -28.02 37.87 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.513 1.133 . . . . 62.51 109.312 -179.998 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 1.9 t -52.22 -32.22 35.7 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.519 1.137 . . . . 60.43 109.998 179.99 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 33' ' ' LEU . . . . . 0.672 HD23 ' O ' ' A' ' 30' ' ' TRP . 3.7 pp -52.71 -41.91 64.37 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.586 1.179 . . . . 74.11 109.337 -179.974 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 63.0 m95 -61.98 -52.17 65.09 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.514 1.134 . . . . 75.33 108.018 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 7.7 p30 . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.452 1.095 . . . . 61.24 109.289 179.964 . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 5' ' ' PHE . . . . . 0.406 ' CG ' ' N ' ' A' ' 6' ' ' GLY . 1.7 p90 . . . . . 0 N--CA 1.453 -0.282 0 CA-C-O 120.448 0.166 . . . . 74.45 111.005 . . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 6' ' ' GLY . . . . . 0.406 ' N ' ' CG ' ' A' ' 5' ' ' PHE . . . -70.58 -29.18 69.99 Favored Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.548 1.155 . . . . 74.32 110.955 -179.963 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 7' ' ' LEU . . . . . 0.425 HD22 ' HA ' ' A' ' 7' ' ' LEU . 0.2 OUTLIER -84.96 -25.78 27.59 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.469 0.746 . . . . 65.43 109.343 179.963 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 33.7 tp -61.46 -51.11 70.06 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.507 1.129 . . . . 73.53 109.34 179.975 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -59.57 -31.46 70.87 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.567 1.167 . . . . 72.3 110.978 -179.934 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 10' ' ' PHE . . . . . 0.496 ' O ' ' CD2' ' A' ' 10' ' ' PHE . 2.0 t80 -79.27 -31.79 43.48 Favored 'General case' 0 C--N 1.323 -0.545 0 O-C-N 124.521 0.777 . . . . 54.42 110.952 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.54 ' O ' HD23 ' A' ' 11' ' ' LEU . 0.4 OUTLIER -61.67 -45.37 94.31 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.473 1.108 . . . . 64.3 109.333 179.983 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -54.18 -48.87 70.47 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.523 1.139 . . . . 64.2 109.291 179.964 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.518 0 O-C-N 124.48 1.113 . . . . 72.44 109.24 -179.961 . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 2.2 mt-10 . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 110.258 -0.275 . . . . 73.31 110.258 . . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 20.5 tt0 -51.19 -45.02 61.68 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.493 1.121 . . . . 73.43 110.313 -179.946 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 16.2 mt-10 -62.89 -29.99 71.19 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.459 1.099 . . . . 63.52 110.295 179.993 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -73.41 -41.78 62.9 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.512 1.133 . . . . 73.55 109.294 179.964 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -58.17 -50.1 74.72 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.572 1.17 . . . . 73.11 109.312 179.985 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 26' ' ' GLU . . . . . 0.405 ' HG3' ' N ' ' A' ' 27' ' ' LEU . 0.1 OUTLIER -61.57 -31.72 71.77 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.566 1.166 . . . . 75.02 110.311 -179.981 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 27' ' ' LEU . . . . . 0.405 ' N ' ' HG3' ' A' ' 26' ' ' GLU . 0.1 OUTLIER -64.2 -48.24 76.65 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.435 1.084 . . . . 75.35 109.269 -179.969 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -54.5 -34.59 61.93 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.48 1.112 . . . . 74.44 109.281 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 1.8 mttt -74.81 -31.35 61.69 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.545 1.153 . . . . 53.24 109.329 179.981 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 30' ' ' TRP . . . . . 0.69 ' O ' HD23 ' A' ' 33' ' ' LEU . 86.0 t90 -69.93 -64.7 0.83 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.51 1.131 . . . . 61.23 108.05 179.99 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.18 -28.12 38.4 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.453 1.096 . . . . 44.42 109.292 179.979 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -52.22 -32.09 35.08 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.465 1.103 . . . . 72.23 110.037 180.0 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 33' ' ' LEU . . . . . 0.69 HD23 ' O ' ' A' ' 30' ' ' TRP . 3.8 pp -52.79 -37.46 59.76 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.54 1.15 . . . . 62.51 109.316 179.989 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 77.1 m95 -69.88 -56.27 7.52 Favored 'General case' 0 C--N 1.325 -0.469 0 N-CA-C 107.965 -1.124 . . . . 70.34 107.965 179.998 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.538 1.148 . . . . 62.15 109.242 -179.96 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 1.8 m-85 . . . . . 0 N--CA 1.454 -0.248 0 CA-C-O 120.409 0.147 . . . . 74.12 110.991 . . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -67.41 -39.46 91.51 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.562 1.164 . . . . 61.12 110.951 -179.977 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -64.9 -23.75 67.32 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.478 0.752 . . . . 73.23 109.298 179.98 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 2.1 mt -70.5 -24.08 62.78 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.488 1.117 . . . . 72.52 109.287 -179.984 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -91.6 -29.65 11.77 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.519 1.137 . . . . 73.42 111.036 179.964 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 10' ' ' PHE . . . . . 0.426 ' O ' ' HB3' ' A' ' 13' ' ' ALA . 0.2 OUTLIER -81.24 -31.79 33.64 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.546 0.792 . . . . 61.44 111.037 179.973 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 1.3 tp -66.83 -40.34 87.94 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.468 1.105 . . . . 74.21 109.215 -179.961 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -65.18 -23.9 67.23 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.543 1.152 . . . . 62.12 109.279 -179.961 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 13' ' ' ALA . . . . . 0.426 ' HB3' ' O ' ' A' ' 10' ' ' PHE . . . . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.536 1.148 . . . . 52.22 109.32 179.984 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 13.4 mt-10 . . . . . 0 N--CA 1.454 -0.267 0 N-CA-C 110.241 -0.281 . . . . 75.35 110.241 . . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 33.7 tt0 -53.02 -55.02 26.84 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.518 1.136 . . . . 74.45 110.249 -179.955 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 6.4 mt-10 -55.71 -34.63 65.28 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.525 1.141 . . . . 72.03 110.348 179.977 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -67.3 -41.04 86.03 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.494 1.121 . . . . 73.44 109.319 179.97 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -58.22 -28.8 65.18 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.536 1.148 . . . . 75.13 109.312 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 6.7 mt-10 -72.45 -43.23 64.05 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.483 1.115 . . . . 72.55 110.351 179.943 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 27' ' ' LEU . . . . . 0.446 HD22 ' HA ' ' A' ' 27' ' ' LEU . 0.2 OUTLIER -55.2 -31.95 61.84 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.565 1.165 . . . . 64.14 109.304 -179.992 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 7.3 t0 -61.57 -42.68 99.2 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.409 1.068 . . . . 62.31 109.235 -179.916 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 4.8 mmmt -66.48 -32.0 73.09 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.556 1.16 . . . . 62.22 109.358 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 30' ' ' TRP . . . . . 0.683 ' O ' HD23 ' A' ' 33' ' ' LEU . 86.0 t90 -63.91 -64.83 0.79 Allowed 'General case' 0 C--N 1.325 -0.479 0 N-CA-C 107.962 -1.125 . . . . 75.5 107.962 179.943 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.12 -28.15 37.82 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.48 1.112 . . . . 73.44 109.262 -179.946 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 2.8 t -52.26 -32.13 35.79 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.515 1.134 . . . . 71.44 109.983 -179.915 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 33' ' ' LEU . . . . . 0.683 HD23 ' O ' ' A' ' 30' ' ' TRP . 3.7 pp -52.62 -36.54 56.68 Favored 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.44 1.087 . . . . 63.44 109.39 179.947 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 74.9 m95 -70.69 -45.66 64.61 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.495 1.122 . . . . 75.52 107.991 -179.98 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.506 1.129 . . . . 72.53 109.305 179.991 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 17.4 m-85 . . . . . 0 N--CA 1.452 -0.335 0 CA-C-O 120.517 0.199 . . . . 62.44 110.984 . . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -68.19 -52.96 24.46 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.443 1.089 . . . . 64.43 111.021 179.99 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -54.27 -27.44 35.11 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.538 0.787 . . . . 74.1 109.289 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 1.1 mp -63.84 -46.0 86.98 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.427 1.08 . . . . 73.45 109.344 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -57.51 -31.93 63.98 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.457 1.098 . . . . 65.02 110.976 -179.965 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -82.71 -30.79 28.88 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.529 0.782 . . . . 73.03 110.94 179.977 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.407 ' O ' HD22 ' A' ' 11' ' ' LEU . 2.1 tm? -66.51 -37.83 85.92 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.479 1.112 . . . . 70.54 109.317 -179.959 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -61.52 -25.38 67.24 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.491 1.12 . . . . 64.44 109.342 179.987 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.469 1.105 . . . . 62.31 109.299 179.931 . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 55.7 mt-10 . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 110.366 -0.235 . . . . 72.02 110.366 . . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 5.4 mt-30 -62.77 -41.47 99.25 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.525 1.141 . . . . 63.32 110.279 179.967 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 1.2 mt-10 -67.16 -34.85 78.44 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.562 1.164 . . . . 73.55 110.287 179.98 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 5.8 mp -69.45 -45.86 68.09 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.483 1.114 . . . . 72.33 109.337 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -54.22 -45.5 72.27 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.49 1.119 . . . . 63.41 109.33 179.954 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 1.2 mm-40 -65.0 -46.72 80.22 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.583 1.177 . . . . 72.25 110.276 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -58.65 -29.3 66.45 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.517 1.136 . . . . 71.51 109.361 179.941 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 3.5 t0 -68.7 -49.5 58.45 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.46 1.1 . . . . 73.54 109.3 -179.961 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 9.2 mttm -65.7 -30.33 70.99 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.55 1.156 . . . . 63.5 109.325 179.948 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 30' ' ' TRP . . . . . 0.689 ' O ' HD23 ' A' ' 33' ' ' LEU . 85.9 t90 -64.85 -64.72 0.8 Allowed 'General case' 0 C--N 1.325 -0.484 0 N-CA-C 107.98 -1.119 . . . . 71.42 107.98 179.987 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.18 -28.08 38.1 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.448 1.093 . . . . 21.23 109.286 -179.942 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 1.4 t -52.29 -32.01 35.55 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.562 1.164 . . . . 61.43 110.049 -179.993 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 33' ' ' LEU . . . . . 0.689 HD23 ' O ' ' A' ' 30' ' ' TRP . 3.7 pp -52.8 -41.1 63.82 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.518 1.136 . . . . 73.21 109.308 179.971 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 57.8 m95 -59.24 -64.43 0.94 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.548 1.155 . . . . 73.25 108.013 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.546 1.153 . . . . 74.21 109.336 179.949 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 36.9 m-85 . . . . . 0 N--CA 1.453 -0.31 0 CA-C-O 120.486 0.184 . . . . 72.12 110.958 . . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -61.0 -31.4 76.4 Favored Glycine 0 CA--C 1.529 0.951 0 O-C-N 124.516 1.135 . . . . 73.34 111.024 179.966 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.3 tp -74.77 -27.08 60.18 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.552 0.795 . . . . 72.03 109.305 179.983 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 2.2 tm? -69.91 -29.2 66.32 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.481 1.113 . . . . 55.32 109.266 -179.972 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -73.08 -30.93 62.35 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.527 1.142 . . . . 71.31 111.078 179.962 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 10' ' ' PHE . . . . . 0.526 ' CD1' ' C ' ' A' ' 10' ' ' PHE . 0.0 OUTLIER -85.71 -37.27 19.56 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.516 0.774 . . . . 75.04 110.967 179.97 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.693 ' C ' HD13 ' A' ' 11' ' ' LEU . 1.0 OUTLIER -61.13 -46.25 91.32 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.458 1.099 . . . . 60.43 109.259 179.996 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 12' ' ' ALA . . . . . 0.406 ' N ' HD13 ' A' ' 11' ' ' LEU . . . -68.25 -27.9 66.75 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.447 1.092 . . . . 70.52 109.362 179.991 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.556 1.16 . . . . 45.13 109.227 -179.954 . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 1.6 tt0 . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 110.336 -0.246 . . . . 74.14 110.336 . . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 11.3 mp0 -51.67 -54.17 31.01 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.431 1.082 . . . . 71.33 110.275 179.937 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -53.83 -31.07 47.99 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.515 1.134 . . . . 75.13 110.232 -179.884 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 7.3 mp -75.05 -35.83 61.87 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.552 1.157 . . . . 73.23 109.278 -179.966 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -69.93 -26.68 64.25 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.475 1.11 . . . . 72.31 109.311 179.997 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -59.35 -46.97 87.16 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.528 1.142 . . . . 73.33 110.36 179.973 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -51.65 -33.26 32.8 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.51 1.131 . . . . 72.41 109.239 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 39.2 t0 -62.75 -49.19 75.99 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.512 1.132 . . . . 53.02 109.251 -179.956 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 11.6 mttm -59.91 -31.67 70.04 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.54 1.15 . . . . 62.2 109.317 -179.968 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 30' ' ' TRP . . . . . 0.678 ' O ' HD23 ' A' ' 33' ' ' LEU . 85.8 t90 -66.31 -64.71 0.8 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.506 1.129 . . . . 75.22 107.97 -179.995 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.17 -28.09 38.09 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.553 1.158 . . . . 62.43 109.337 179.979 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 1.1 p -52.17 -32.2 34.95 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.542 1.151 . . . . 75.34 110.021 179.947 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 33' ' ' LEU . . . . . 0.678 HD23 ' O ' ' A' ' 30' ' ' TRP . 3.7 pp -52.77 -41.64 64.26 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.506 1.129 . . . . 64.25 109.303 -179.968 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 76.1 m95 -64.58 -41.53 96.21 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.505 1.128 . . . . 71.2 107.973 -179.993 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.54 1.15 . . . . 74.45 109.333 -179.97 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 29.7 m-85 . . . . . 0 N--CA 1.453 -0.29 0 CA-C-O 120.448 0.165 . . . . 71.33 111.003 . . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -64.03 -45.93 92.62 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.581 1.176 . . . . 71.41 110.945 -179.983 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -50.93 -30.69 15.48 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.452 0.736 . . . . 52.1 109.309 -179.966 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 2.9 tp -65.07 -40.98 95.46 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.478 1.111 . . . . 74.33 109.332 179.987 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -77.34 -28.62 57.57 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.501 1.126 . . . . 62.13 110.948 179.994 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 25.6 t80 -75.19 -16.2 60.51 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.439 0.729 . . . . 73.33 111.015 179.988 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.594 ' O ' HD23 ' A' ' 11' ' ' LEU . 6.1 tt -72.98 -43.9 61.68 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.481 1.113 . . . . 70.33 109.286 -179.932 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -57.99 -42.64 85.56 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.475 1.11 . . . . 75.13 109.329 179.939 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.427 0 O-C-N 124.536 1.147 . . . . 65.31 109.355 179.982 . . . . . . . . 0 0 . 1 . 011 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 110.285 -0.265 . . . . 74.34 110.285 . . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 4.8 mp0 -62.98 -54.75 33.5 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.479 1.112 . . . . 72.05 110.252 -179.956 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -54.41 -36.3 63.82 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.544 1.152 . . . . 55.21 110.322 -179.966 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 4.0 tt -71.67 -36.58 70.69 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.503 1.127 . . . . 71.45 109.304 -179.993 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 50.3 tp -72.1 -28.68 63.45 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.472 1.107 . . . . 74.54 109.32 -179.966 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 1.1 mm-40 -73.12 -38.19 66.41 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.515 1.134 . . . . 73.43 110.315 -179.995 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -79.57 -29.04 41.14 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.489 1.118 . . . . 64.32 109.306 -179.989 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 32.6 t70 -66.57 -52.96 39.8 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.494 1.121 . . . . 71.25 109.268 -179.983 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 5.8 ptmm? -61.09 -36.5 79.84 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.521 1.138 . . . . 54.13 109.268 -179.975 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 30' ' ' TRP . . . . . 0.678 ' O ' HD23 ' A' ' 33' ' ' LEU . 85.9 t90 -61.33 -64.76 0.84 Allowed 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.513 1.133 . . . . 72.31 108.079 179.944 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.2 -28.06 38.24 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.465 1.103 . . . . 43.34 109.341 179.958 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 1.8 t -52.26 -32.13 35.7 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.523 1.139 . . . . 73.03 109.994 179.976 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 33' ' ' LEU . . . . . 0.678 HD23 ' O ' ' A' ' 30' ' ' TRP . 3.7 pp -52.73 -42.72 65.16 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.481 1.113 . . . . 73.24 109.284 -179.971 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 54.2 m95 -58.11 -45.63 86.93 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.56 1.163 . . . . 71.35 108.013 179.982 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 22.6 m-80 . . . . . 0 C--N 1.324 -0.512 0 O-C-N 124.521 1.138 . . . . 72.31 109.304 -179.97 . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 34.4 m-85 . . . . . 0 N--CA 1.453 -0.312 0 CA-C-O 120.484 0.183 . . . . 71.42 110.944 . . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -68.22 -26.21 74.25 Favored Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.48 1.113 . . . . 72.52 111.04 179.999 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 7' ' ' LEU . . . . . 0.416 HD22 ' HA ' ' A' ' 7' ' ' LEU . 0.3 OUTLIER -71.87 -48.87 42.82 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.448 0.734 . . . . 75.24 109.311 179.971 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 8' ' ' LEU . . . . . 0.439 HD23 ' HA ' ' A' ' 8' ' ' LEU . 2.8 mt -59.91 -27.82 67.06 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.479 1.112 . . . . 72.12 109.347 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -85.86 -20.7 55.26 Favored Glycine 0 CA--C 1.531 1.049 0 O-C-N 124.549 1.155 . . . . 73.25 110.973 179.968 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 2.3 t80 -79.74 -37.94 34.41 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.53 0.782 . . . . 72.52 110.938 -179.973 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 1.7 tm? -71.69 -39.32 70.3 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.468 1.105 . . . . 51.53 109.292 -179.985 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -63.96 -26.77 68.73 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.478 1.111 . . . . 52.11 109.315 179.999 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.501 1.126 . . . . 51.41 109.315 -179.98 . . . . . . . . 0 0 . 1 . 012 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.454 -0.272 0 N-CA-C 110.286 -0.264 . . . . 73.33 110.286 . . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 4.7 mt-30 -56.96 -48.83 77.43 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.494 1.121 . . . . 74.03 110.312 179.999 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 1.9 mt-10 -56.24 -33.66 65.62 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.447 1.092 . . . . 72.31 110.347 179.959 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -74.6 -35.37 62.98 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.538 1.149 . . . . 63.31 109.253 -179.947 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -59.99 -27.81 67.17 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.52 1.137 . . . . 61.43 109.301 179.973 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 1.2 pt-20 -66.13 -33.93 76.9 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.519 1.137 . . . . 74.04 110.314 -179.997 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -77.91 -31.69 51.29 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.453 1.096 . . . . 73.41 109.323 -179.966 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 6.1 t0 -66.27 -53.75 33.1 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.467 1.104 . . . . 50.31 109.316 179.941 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 1.3 pttp -59.92 -37.13 78.6 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.467 1.104 . . . . 71.24 109.273 -179.995 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 30' ' ' TRP . . . . . 0.681 ' O ' HD23 ' A' ' 33' ' ' LEU . 85.9 t90 -61.37 -64.67 0.87 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.514 1.133 . . . . 71.31 107.984 -179.934 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.21 -28.13 38.85 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.476 1.11 . . . . 60.31 109.305 -179.984 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 1.7 t -52.21 -32.14 35.19 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.54 1.15 . . . . 64.55 109.976 179.977 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 33' ' ' LEU . . . . . 0.681 HD23 ' O ' ' A' ' 30' ' ' TRP . 3.7 pp -52.67 -37.33 58.6 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.504 1.128 . . . . 72.21 109.296 179.975 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 72.9 m95 -68.31 -34.33 75.95 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.446 1.091 . . . . 74.5 108.071 179.984 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 4.5 m-80 . . . . . 0 C--N 1.326 -0.424 0 O-C-N 124.459 1.1 . . . . 53.13 109.25 -179.978 . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 9.2 m-85 . . . . . 0 N--CA 1.453 -0.319 0 CA-C-O 120.541 0.21 . . . . 72.25 111.006 . . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -55.04 -43.5 83.1 Favored Glycine 0 CA--C 1.529 0.943 0 O-C-N 124.461 1.101 . . . . 64.0 111.02 179.984 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 7' ' ' LEU . . . . . 0.687 HD13 ' O ' ' A' ' 7' ' ' LEU . 1.5 tm? -54.17 -38.35 65.47 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.457 0.74 . . . . 70.24 109.318 180.0 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 8' ' ' LEU . . . . . 0.42 HD12 ' HA ' ' A' ' 8' ' ' LEU . 15.2 tp -64.68 -26.3 68.32 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.468 1.105 . . . . 74.12 109.32 179.953 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -73.07 -42.43 44.08 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.497 1.123 . . . . 52.54 110.936 -179.931 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 1.0 OUTLIER -68.52 -37.01 79.66 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.539 0.788 . . . . 61.34 111.019 179.969 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 25.2 tp -58.21 -39.56 79.35 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.602 1.189 . . . . 64.33 109.319 179.995 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -75.11 -23.43 57.92 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.481 1.113 . . . . 72.52 109.296 -179.982 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.552 1.157 . . . . 75.14 109.293 179.974 . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 2.6 mt-10 . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 110.294 -0.261 . . . . 70.32 110.294 . . . . . . . . . 0 0 . 1 . 013 nuclear build core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 49.2 mt-30 -56.73 -50.5 72.05 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.537 1.148 . . . . 60.1 110.316 -179.98 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 6.0 mt-10 -53.87 -33.29 55.97 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.511 1.132 . . . . 64.15 110.26 -179.964 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 4.0 mp -74.04 -39.57 63.44 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.54 1.15 . . . . 71.12 109.323 -179.987 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -54.02 -31.09 50.15 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.493 1.121 . . . . 74.35 109.254 -179.986 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 1.9 mt-10 -62.9 -41.6 99.49 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.545 1.153 . . . . 74.24 110.317 -179.999 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -65.3 -30.26 71.1 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.49 1.119 . . . . 71.52 109.344 179.959 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 6.8 t70 -68.38 -38.5 81.43 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.51 1.132 . . . . 71.44 109.304 -179.967 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 24.6 mmtt -75.42 -30.3 60.02 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.432 1.083 . . . . 74.31 109.278 -179.99 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 30' ' ' TRP . . . . . 0.677 ' O ' HD23 ' A' ' 33' ' ' LEU . 86.0 t90 -69.81 -64.79 0.82 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.502 1.126 . . . . 74.3 108.009 179.943 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.16 -28.06 37.8 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.491 1.12 . . . . 60.15 109.324 -179.992 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -52.25 -32.14 35.67 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.441 1.088 . . . . 72.15 110.042 179.978 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 33' ' ' LEU . . . . . 0.677 HD23 ' O ' ' A' ' 30' ' ' TRP . 3.8 pp -52.71 -39.93 62.49 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.515 1.134 . . . . 72.42 109.287 -179.993 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 45.4 m95 -59.54 -48.97 79.6 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.496 1.123 . . . . 72.45 107.982 179.965 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.501 1.126 . . . . 71.04 109.307 -179.969 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 7.1 t80 . . . . . 0 N--CA 1.453 -0.286 0 CA-C-O 120.468 0.175 . . . . 74.13 110.983 . . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -51.79 -28.59 23.84 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.517 1.136 . . . . 43.24 111.013 179.976 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -57.35 -39.83 76.78 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.477 0.751 . . . . 73.2 109.319 179.966 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 21.4 tp -66.03 -27.38 68.06 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.445 1.091 . . . . 72.2 109.258 -179.974 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -74.13 -27.46 66.25 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.509 1.131 . . . . 73.23 110.952 -179.94 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 10' ' ' PHE . . . . . 0.572 ' CD1' ' C ' ' A' ' 10' ' ' PHE . 0.0 OUTLIER -85.67 -33.2 21.62 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.554 0.796 . . . . 63.14 110.973 -179.974 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 33.3 tp -56.82 -43.3 80.89 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.5 1.125 . . . . 61.31 109.346 179.992 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -59.08 -40.82 86.45 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.489 1.118 . . . . 75.11 109.276 -179.998 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.5 0 O-C-N 124.461 1.101 . . . . 73.01 109.31 -179.961 . . . . . . . . 0 0 . 1 . 014 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 110.306 -0.257 . . . . 71.32 110.306 . . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 2.4 mt-30 -54.71 -53.01 60.53 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.497 1.123 . . . . 64.45 110.286 -179.976 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -58.88 -33.01 70.02 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.573 1.171 . . . . 73.24 110.267 -179.957 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -70.38 -34.83 73.05 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.529 1.143 . . . . 71.32 109.257 -179.961 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 25' ' ' LEU . . . . . 0.5 HD12 ' HA ' ' A' ' 25' ' ' LEU . 6.0 tp -55.37 -37.71 67.9 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.454 1.096 . . . . 61.23 109.33 179.985 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 7.3 mm-40 -73.65 -52.98 11.5 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.538 1.149 . . . . 73.1 110.266 -179.958 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 27' ' ' LEU . . . . . 0.687 HD13 ' O ' ' A' ' 27' ' ' LEU . 0.3 OUTLIER -51.82 -31.58 28.06 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.5 1.125 . . . . 61.35 109.313 -179.979 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 1.1 t70 -62.87 -47.86 81.5 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.51 1.131 . . . . 64.14 109.271 -179.945 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 2.5 mmtm -59.18 -32.15 69.65 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.448 1.092 . . . . 73.55 109.327 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 30' ' ' TRP . . . . . 0.684 ' O ' HD23 ' A' ' 33' ' ' LEU . 85.8 t90 -65.99 -64.76 0.79 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.534 1.146 . . . . 73.42 107.96 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.14 -28.09 37.67 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.449 1.093 . . . . 45.42 109.329 179.988 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -52.16 -32.26 35.01 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.5 1.125 . . . . 74.24 110.04 179.955 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 33' ' ' LEU . . . . . 0.684 HD23 ' O ' ' A' ' 30' ' ' TRP . 3.8 pp -52.71 -43.07 65.39 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.494 1.121 . . . . 62.24 109.301 -179.96 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 49.9 m95 -58.51 -42.98 88.93 Favored 'General case' 0 C--N 1.325 -0.484 0 N-CA-C 108.014 -1.106 . . . . 75.03 108.014 179.96 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 1.3 p-10 . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.552 1.157 . . . . 54.21 109.292 179.999 . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 67.6 m-85 . . . . . 0 N--CA 1.453 -0.308 0 CA-C-O 120.521 0.2 . . . . 73.32 110.978 . . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -73.97 -29.13 63.33 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.429 1.081 . . . . 63.01 110.97 -179.958 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 7' ' ' LEU . . . . . 0.596 HD13 ' O ' ' A' ' 7' ' ' LEU . 0.6 OUTLIER -70.85 -26.87 63.46 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.536 0.786 . . . . 73.2 109.286 179.996 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -71.96 -27.75 62.99 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.478 1.111 . . . . 74.41 109.307 -179.991 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -81.07 -40.74 11.1 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.463 1.102 . . . . 40.44 111.004 -179.965 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.9 OUTLIER -72.09 -34.11 68.41 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.518 0.775 . . . . 74.23 111.022 179.993 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 7.2 tt -71.8 -43.27 65.95 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.468 1.105 . . . . 63.42 109.361 179.975 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -65.12 -27.49 68.77 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.378 1.049 . . . . 61.3 109.276 179.928 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.503 1.127 . . . . 55.15 109.339 -179.981 . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 8.2 mt-10 . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 110.269 -0.271 . . . . 73.24 110.269 . . . . . . . . . 0 0 . 1 . 015 nuclear build core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 10.2 tt0 -56.42 -55.25 35.97 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.47 1.106 . . . . 72.34 110.289 -179.939 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 32.6 mt-10 -53.68 -31.87 49.47 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.462 1.101 . . . . 64.12 110.347 179.943 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -69.11 -33.03 72.83 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.469 1.106 . . . . 64.21 109.276 -179.995 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 25' ' ' LEU . . . . . 0.441 ' O ' HD12 ' A' ' 25' ' ' LEU . 0.1 OUTLIER -62.24 -37.37 85.17 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.527 1.142 . . . . 73.44 109.341 179.953 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 45.3 mm-40 -55.75 -39.38 71.09 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.439 1.087 . . . . 71.54 110.293 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -66.93 -29.33 69.17 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.495 1.122 . . . . 52.42 109.296 -179.969 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 37.8 t0 -63.92 -51.56 63.9 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.578 1.174 . . . . 62.31 109.312 -179.977 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -58.83 -32.05 69.05 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.54 1.15 . . . . 74.23 109.33 179.962 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 30' ' ' TRP . . . . . 0.673 ' O ' HD23 ' A' ' 33' ' ' LEU . 85.8 t90 -66.33 -64.78 0.78 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.464 1.102 . . . . 72.35 108.039 179.982 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.2 -28.0 37.99 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.542 1.151 . . . . 40.24 109.328 179.996 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -52.31 -32.17 36.53 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.562 1.164 . . . . 73.52 109.975 -179.991 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 33' ' ' LEU . . . . . 0.673 HD23 ' O ' ' A' ' 30' ' ' TRP . 3.7 pp -52.62 -39.48 61.75 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.505 1.128 . . . . 74.44 109.349 179.974 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 38.1 m95 -58.39 -43.46 88.53 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.541 1.151 . . . . 75.2 107.971 -179.967 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.501 1.125 . . . . 73.23 109.276 -179.976 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 26.9 p90 . . . . . 0 N--CA 1.453 -0.276 0 CA-C-O 120.523 0.201 . . . . 73.41 111.079 . . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -68.55 -35.12 80.51 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.522 1.139 . . . . 34.31 110.971 -179.955 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 2.6 tp -64.7 -48.47 74.58 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.416 0.715 . . . . 75.13 109.305 179.964 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 8' ' ' LEU . . . . . 0.421 HD22 ' HA ' ' A' ' 8' ' ' LEU . 0.2 OUTLIER -56.7 -26.99 58.08 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.485 1.116 . . . . 74.41 109.285 -179.971 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -71.35 -28.12 70.38 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.445 1.09 . . . . 34.42 110.999 -179.974 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 10' ' ' PHE . . . . . 0.429 ' CD2' ' C ' ' A' ' 10' ' ' PHE . 0.0 OUTLIER -85.67 -35.87 20.63 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.518 0.775 . . . . 62.31 111.068 179.913 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 2.5 tp -54.54 -36.4 64.25 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.549 1.156 . . . . 75.51 109.345 179.967 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -62.71 -45.63 91.88 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.515 1.134 . . . . 74.52 109.293 179.996 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.495 1.122 . . . . 63.1 109.321 179.958 . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 1.5 mm-40 . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 110.303 -0.258 . . . . 65.0 110.303 . . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 3.0 tt0 -54.75 -48.14 72.97 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.495 1.122 . . . . 74.12 110.313 179.968 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -63.33 -30.82 71.89 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.569 1.168 . . . . 74.54 110.333 179.957 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 1.4 tt -74.3 -32.0 62.7 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.447 1.092 . . . . 72.34 109.288 -179.956 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -64.91 -39.2 93.16 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.467 1.104 . . . . 72.43 109.323 179.949 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 19.9 mm-40 -55.28 -33.1 62.93 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.424 1.077 . . . . 75.23 110.352 179.987 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -80.72 -29.72 36.35 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.446 1.091 . . . . 75.11 109.268 179.989 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 21.4 t0 -65.41 -52.99 49.56 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.537 1.148 . . . . 64.41 109.319 179.99 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -58.41 -36.25 73.3 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.486 1.116 . . . . 72.34 109.302 -179.965 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 30' ' ' TRP . . . . . 0.69 ' O ' HD23 ' A' ' 33' ' ' LEU . 85.8 t90 -61.87 -64.71 0.85 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.486 1.116 . . . . 75.4 108.056 179.93 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.27 -28.01 38.85 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.425 1.078 . . . . 71.13 109.315 -179.983 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 1.5 t -52.28 -32.08 35.75 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.507 1.13 . . . . 72.54 110.017 179.986 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 33' ' ' LEU . . . . . 0.69 HD23 ' O ' ' A' ' 30' ' ' TRP . 3.8 pp -52.8 -36.0 57.73 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.514 1.134 . . . . 73.24 109.306 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 70.9 m95 -66.3 -46.69 76.06 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.599 1.187 . . . . 75.04 108.001 179.951 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.326 -0.45 0 O-C-N 124.466 1.104 . . . . 62.21 109.249 -179.934 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 99.1 m-85 . . . . . 0 N--CA 1.453 -0.319 0 CA-C-O 120.466 0.174 . . . . 75.53 110.993 . . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -56.64 -35.31 66.61 Favored Glycine 0 CA--C 1.531 1.059 0 O-C-N 124.488 1.117 . . . . 74.11 111.013 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 7' ' ' LEU . . . . . 0.501 ' HA ' HD22 ' A' ' 7' ' ' LEU . 0.2 OUTLIER -72.08 -41.55 67.22 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.469 0.746 . . . . 64.44 109.318 179.932 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 1.3 mm? -70.98 -25.6 62.78 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.581 1.176 . . . . 65.03 109.288 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -88.03 -17.9 56.92 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.524 1.14 . . . . 75.23 110.94 -179.917 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 10' ' ' PHE . . . . . 0.501 ' O ' ' HB3' ' A' ' 13' ' ' ALA . 0.4 OUTLIER -83.69 -35.56 24.4 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.522 0.777 . . . . 72.05 111.044 179.989 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.692 ' C ' HD13 ' A' ' 11' ' ' LEU . 2.3 tm? -61.59 -47.31 86.08 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.479 1.112 . . . . 74.11 109.261 -179.992 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -53.88 -27.18 28.69 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.496 1.123 . . . . 53.53 109.355 179.954 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 13' ' ' ALA . . . . . 0.501 ' HB3' ' O ' ' A' ' 10' ' ' PHE . . . . . . . . 0 C--N 1.326 -0.449 0 O-C-N 124.469 1.106 . . . . 74.32 109.312 -179.957 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 2.9 mt-10 . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 110.3 -0.259 . . . . 65.1 110.3 . . . . . . . . . 0 0 . 1 . 017 nuclear build core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 5.6 mt-30 -59.07 -45.84 89.78 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.524 1.14 . . . . 74.32 110.26 -179.975 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -60.44 -32.15 71.1 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.447 1.092 . . . . 74.32 110.351 179.961 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -74.75 -37.48 62.48 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.428 1.08 . . . . 74.35 109.316 179.99 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 6.4 mp -61.32 -50.93 70.95 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.462 1.101 . . . . 70.44 109.301 179.967 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 14.1 mt-10 -60.28 -47.78 84.55 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.453 1.095 . . . . 71.33 110.331 179.98 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 27' ' ' LEU . . . . . 0.572 HD13 ' O ' ' A' ' 27' ' ' LEU . 0.2 OUTLIER -55.54 -38.52 69.38 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.47 1.106 . . . . 75.13 109.327 179.969 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -62.9 -45.73 91.13 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.464 1.103 . . . . 71.32 109.314 -179.977 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 6.4 mttt -63.54 -30.07 71.24 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.482 1.113 . . . . 74.51 109.343 179.957 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 30' ' ' TRP . . . . . 0.672 ' O ' HD23 ' A' ' 33' ' ' LEU . 85.9 t90 -66.24 -64.76 0.79 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.497 1.123 . . . . 61.43 108.018 179.986 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.11 -28.21 38.04 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.492 1.12 . . . . 73.21 109.304 179.97 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -52.21 -32.07 34.83 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.5 1.125 . . . . 73.34 110.006 -179.952 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 33' ' ' LEU . . . . . 0.672 HD23 ' O ' ' A' ' 30' ' ' TRP . 3.8 pp -52.78 -36.91 58.88 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.468 1.105 . . . . 72.31 109.246 179.993 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 59.4 m95 -66.79 -46.54 74.93 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.565 1.165 . . . . 74.22 108.001 179.99 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 3.5 p30 . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.527 1.142 . . . . 73.21 109.383 179.964 . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 5' ' ' PHE . . . . . 0.489 ' CD1' ' N ' ' A' ' 6' ' ' GLY . 21.3 p90 . . . . . 0 N--CA 1.453 -0.323 0 CA-C-O 120.525 0.202 . . . . 62.42 111.0 . . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 6' ' ' GLY . . . . . 0.489 ' N ' ' CD1' ' A' ' 5' ' ' PHE . . . -76.19 -28.27 60.5 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.455 1.097 . . . . 71.24 110.942 -179.986 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -65.92 -45.04 83.36 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.573 0.808 . . . . 73.45 109.274 -179.935 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 8' ' ' LEU . . . . . 0.448 ' HA ' HD13 ' A' ' 8' ' ' LEU . 0.0 OUTLIER -59.97 -48.35 82.06 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.498 1.124 . . . . 73.2 109.323 179.955 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -57.28 -46.04 92.14 Favored Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.468 1.105 . . . . 72.22 110.964 -179.964 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 10' ' ' PHE . . . . . 0.45 ' CD1' ' O ' ' A' ' 10' ' ' PHE . 0.8 OUTLIER -68.48 -28.47 67.06 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.482 0.754 . . . . 72.11 111.039 179.978 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 2.5 tm? -65.0 -41.17 95.63 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.482 1.114 . . . . 70.21 109.292 179.985 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -65.59 -51.72 57.59 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.554 1.159 . . . . 65.53 109.309 -179.991 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.443 0 O-C-N 124.541 1.151 . . . . 71.51 109.326 179.969 . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 4.9 mt-10 . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 110.327 -0.249 . . . . 63.33 110.327 . . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 35.9 tt0 -54.14 -46.83 72.33 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.493 1.121 . . . . 73.45 110.288 -179.985 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 12.6 mm-40 -61.2 -31.41 71.17 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.567 1.167 . . . . 64.54 110.332 179.941 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -71.04 -40.18 71.84 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.478 1.112 . . . . 75.14 109.287 -179.98 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -57.15 -43.54 82.58 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.441 1.088 . . . . 60.54 109.273 -179.965 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 1.3 mm-40 -57.81 -32.16 67.29 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.493 1.12 . . . . 74.05 110.305 179.98 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -62.74 -43.76 97.97 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.548 1.155 . . . . 65.31 109.267 -179.979 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 19.1 t70 -55.07 -38.94 68.68 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.476 1.11 . . . . 64.05 109.336 179.97 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 8.5 mttt -69.92 -30.11 67.44 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.573 1.171 . . . . 75.51 109.325 179.993 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 30' ' ' TRP . . . . . 0.689 ' O ' HD23 ' A' ' 33' ' ' LEU . 85.9 t90 -70.66 -64.71 0.85 Allowed 'General case' 0 C--N 1.326 -0.446 0 N-CA-C 107.929 -1.137 . . . . 73.33 107.929 -179.93 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.1 -28.13 37.43 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.572 1.17 . . . . 74.21 109.336 179.946 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -52.16 -32.16 34.64 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.49 1.118 . . . . 75.44 110.054 179.939 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 33' ' ' LEU . . . . . 0.689 HD23 ' O ' ' A' ' 30' ' ' TRP . 3.8 pp -52.72 -40.51 63.09 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.503 1.127 . . . . 74.32 109.378 -179.994 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 75.8 m95 -65.9 -49.46 67.97 Favored 'General case' 0 C--N 1.326 -0.43 0 N-CA-C 107.977 -1.12 . . . . 74.14 107.977 -179.99 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.463 1.102 . . . . 54.41 109.332 179.981 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 6.5 m-85 . . . . . 0 N--CA 1.452 -0.328 0 CA-C-O 120.432 0.158 . . . . 75.41 110.97 . . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -77.44 -43.96 14.35 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.589 1.181 . . . . 60.02 110.999 -179.966 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 7' ' ' LEU . . . . . 0.434 HD22 ' HA ' ' A' ' 7' ' ' LEU . 0.2 OUTLIER -58.59 -42.1 87.29 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.478 0.752 . . . . 61.24 109.295 179.99 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -59.2 -23.22 62.08 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.489 1.118 . . . . 72.03 109.307 179.991 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -84.25 -36.84 11.89 Favored Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.524 1.14 . . . . 53.44 110.998 -179.949 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 10' ' ' PHE . . . . . 0.486 ' O ' ' HB3' ' A' ' 13' ' ' ALA . 2.3 t80 -69.19 -25.69 64.46 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.476 0.75 . . . . 60.51 110.979 -179.992 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.483 ' C ' HD13 ' A' ' 11' ' ' LEU . 2.0 tm? -71.5 -48.14 50.9 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.49 1.119 . . . . 75.22 109.299 -179.95 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -65.88 -19.44 65.88 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.59 1.181 . . . . 44.04 109.274 179.997 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 13' ' ' ALA . . . . . 0.486 ' HB3' ' O ' ' A' ' 10' ' ' PHE . . . . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.554 1.159 . . . . 53.41 109.252 -179.941 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 2.3 mm-40 . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 110.336 -0.246 . . . . 70.45 110.336 . . . . . . . . . 0 0 . 1 . 019 nuclear build core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -51.0 -52.83 38.82 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.491 1.119 . . . . 73.01 110.305 179.978 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -54.92 -32.15 60.94 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.481 1.113 . . . . 72.14 110.335 179.971 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -72.93 -44.51 61.11 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.569 1.168 . . . . 64.4 109.229 -179.984 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 2.8 mp -55.88 -32.59 63.82 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.514 1.133 . . . . 71.01 109.287 -179.949 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 3.3 mm-40 -67.01 -38.85 86.69 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.479 1.112 . . . . 61.23 110.248 -179.957 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -52.63 -36.9 57.42 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.483 1.114 . . . . 73.11 109.3 179.998 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 64.0 t0 -60.86 -33.75 73.55 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.534 1.146 . . . . 74.14 109.292 -179.969 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 6.2 mttt -75.61 -29.78 59.35 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.521 1.138 . . . . 64.04 109.281 -179.953 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 30' ' ' TRP . . . . . 0.675 ' O ' HD23 ' A' ' 33' ' ' LEU . 85.9 t90 -69.56 -64.65 0.84 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.494 1.121 . . . . 74.32 107.995 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.26 -28.02 38.78 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.555 1.159 . . . . 33.11 109.291 -179.971 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -52.25 -32.17 35.74 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.543 1.152 . . . . 62.41 110.03 179.938 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 33' ' ' LEU . . . . . 0.675 HD23 ' O ' ' A' ' 30' ' ' TRP . 3.7 pp -52.65 -44.04 65.9 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.486 1.116 . . . . 72.24 109.344 179.937 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 37.0 m95 -52.16 -46.06 65.31 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.542 1.151 . . . . 72.15 107.999 179.984 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 22.5 m-80 . . . . . 0 C--N 1.324 -0.506 0 O-C-N 124.541 1.151 . . . . 71.22 109.302 179.975 . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 1.8 m-30 . . . . . 0 N--CA 1.453 -0.3 0 CA-C-O 120.505 0.193 . . . . 74.54 111.045 . . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -54.55 -32.11 52.91 Favored Glycine 0 CA--C 1.529 0.969 0 O-C-N 124.558 1.161 . . . . 53.43 110.991 -179.958 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -66.51 -26.94 67.4 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.462 0.742 . . . . 74.51 109.263 -180.0 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -60.42 -43.97 96.22 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.468 1.105 . . . . 73.51 109.282 179.96 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -77.78 -42.88 15.88 Favored Glycine 0 CA--C 1.529 0.936 0 O-C-N 124.49 1.118 . . . . 71.51 111.011 179.983 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 25.6 t80 -66.55 -21.2 66.15 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.466 0.745 . . . . 75.32 111.002 -179.986 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 1.1 tp -62.45 -43.98 97.52 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.515 1.134 . . . . 65.42 109.268 179.994 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -57.99 -47.26 83.53 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.451 1.094 . . . . 74.35 109.333 -179.97 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.488 1.117 . . . . 71.42 109.425 179.915 . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 8.8 mp0 . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 110.312 -0.255 . . . . 71.41 110.312 . . . . . . . . . 0 0 . 1 . 020 nuclear build core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 8.4 tm0? -62.93 -45.77 90.92 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.487 1.117 . . . . 73.31 110.259 -179.932 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 15.4 mm-40 -56.75 -33.27 66.41 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.49 1.119 . . . . 65.01 110.298 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -74.4 -33.56 63.05 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.491 1.119 . . . . 73.34 109.377 179.913 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 1.6 tp -60.58 -30.04 69.55 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.547 1.154 . . . . 75.12 109.252 -179.98 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 2.1 pt-20 -69.88 -34.89 74.16 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.456 1.097 . . . . 75.51 110.304 -179.959 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -77.82 -28.86 50.4 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.506 1.129 . . . . 75.21 109.294 179.954 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 6.8 t70 -66.52 -53.61 33.06 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.576 1.173 . . . . 71.15 109.307 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 14.9 ptpt -58.09 -36.13 72.42 Favored 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.493 1.121 . . . . 75.22 109.307 -179.922 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 30' ' ' TRP . . . . . 0.676 ' O ' HD23 ' A' ' 33' ' ' LEU . 85.9 t90 -63.71 -64.69 0.83 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.504 1.127 . . . . 74.04 107.969 -179.991 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -53.47 -28.07 28.62 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.574 1.171 . . . . 70.31 109.328 179.968 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 1.1 p -52.3 -33.44 42.34 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.468 1.105 . . . . 71.31 110.007 -179.998 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 33' ' ' LEU . . . . . 0.676 HD23 ' O ' ' A' ' 30' ' ' TRP . 3.6 pp -52.66 -35.55 55.28 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.466 1.104 . . . . 74.11 109.313 179.952 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 70.6 m95 -70.04 -54.65 12.21 Favored 'General case' 0 C--N 1.325 -0.46 0 N-CA-C 108.023 -1.102 . . . . 70.25 108.023 179.977 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 46.9 m-80 . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.466 1.103 . . . . 73.3 109.29 -179.957 . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.048 0 N-CA-C 110.994 -0.842 . . . . 52.24 110.994 . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 2' ' ' ILE . . . . . 0.561 HG22 ' N ' ' A' ' 3' ' ' GLY . 0.4 OUTLIER -80.65 -64.8 0.89 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.531 0.783 . . . . 75.14 109.362 179.941 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 3' ' ' GLY . . . . . 0.561 ' N ' HG22 ' A' ' 2' ' ' ILE . . . 125.5 90.38 0.81 Allowed Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.493 1.121 . . . . 54.32 111.024 -179.969 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -82.17 -10.02 59.31 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.481 0.754 . . . . 74.22 109.269 -179.975 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 7.6 m-85 -77.42 -4.33 44.8 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.52 1.137 . . . . 63.52 111.034 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -83.57 -31.28 27.69 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.465 1.103 . . . . 64.11 110.966 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -76.9 -24.6 52.51 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.48 0.753 . . . . 63.21 109.308 179.964 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 4.9 mp -58.69 -49.95 75.68 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.483 1.115 . . . . 53.24 109.326 179.988 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -60.4 -42.69 99.04 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.5 1.125 . . . . 62.44 111.048 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -65.25 -29.16 69.92 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.446 0.733 . . . . 74.14 111.002 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 9.0 tp -69.38 -38.71 78.14 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.544 1.152 . . . . 53.13 109.255 179.96 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -67.88 -29.66 68.83 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.504 1.127 . . . . 72.22 109.328 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -57.52 -35.26 70.04 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.482 1.114 . . . . 73.52 109.315 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -69.71 -38.98 77.64 Favored Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.552 1.157 . . . . 73.03 111.006 179.994 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 1.6 p -57.66 -32.43 67.29 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.451 0.736 . . . . 63.21 110.026 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 8.8 mmtt -52.74 -52.0 58.16 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.529 1.143 . . . . 75.15 109.283 180.0 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 17' ' ' LYS . . . . . 0.403 ' O ' ' C5 ' ' A' ' 18' ' ' ACA . 4.5 mttp . . . . . 0 C--N 1.325 -0.497 0 O-C-N 124.513 1.133 . . . . 74.23 109.302 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 18' ' ' ACA . . . . . 0.403 ' C5 ' ' O ' ' A' ' 17' ' ' LYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 14.3 mttt . . . . . 0 N--CA 1.453 -0.321 0 N-CA-C 109.326 -0.62 . . . . 55.43 109.326 . . . . . . . . . 0 0 . 1 . 001 nuclear build full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 33.8 m120 -122.16 141.12 51.77 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.416 1.072 . . . . 74.03 109.292 179.988 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -58.55 -40.06 81.96 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.53 1.144 . . . . 74.22 110.333 179.954 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -57.0 -54.98 40.6 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.44 1.088 . . . . 72.14 110.317 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 86.4 mt-10 -56.87 -29.81 63.28 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.546 1.154 . . . . 71.14 110.324 179.973 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -75.17 -37.81 61.11 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.509 1.131 . . . . 72.12 109.268 179.974 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -65.58 -34.7 78.85 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.441 1.088 . . . . 73.21 109.309 -179.966 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -73.47 -32.31 64.25 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.53 1.144 . . . . 74.0 110.277 179.957 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 27' ' ' LEU . . . . . 0.682 HD13 ' O ' ' A' ' 27' ' ' LEU . 0.4 OUTLIER -72.44 -32.52 66.36 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.539 1.149 . . . . 74.33 109.333 -179.984 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 3.3 t70 -62.06 -45.08 95.11 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.448 1.092 . . . . 74.4 109.281 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -61.42 -32.41 72.37 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.408 1.067 . . . . 63.41 109.333 179.969 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 30' ' ' TRP . . . . . 0.685 ' O ' HD23 ' A' ' 33' ' ' LEU . 86.0 t90 -65.04 -64.71 0.8 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.532 1.145 . . . . 75.54 107.992 -179.978 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.22 -28.07 38.58 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.531 1.144 . . . . 63.32 109.302 -179.951 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER -52.26 -32.12 35.72 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.565 1.165 . . . . 74.23 110.037 179.974 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 33' ' ' LEU . . . . . 0.685 HD23 ' O ' ' A' ' 30' ' ' TRP . 3.7 pp -52.72 -42.79 65.19 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.486 1.116 . . . . 61.14 109.304 179.992 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 74.2 m95 -63.23 -37.92 89.13 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.533 1.146 . . . . 73.24 108.025 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 45.2 m-80 . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.462 1.101 . . . . 71.35 109.354 179.925 . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.011 0 N-CA-C 110.935 -0.866 . . . . 73.3 110.935 . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 18.7 mm -87.22 97.95 6.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.442 0.73 . . . . 74.04 109.307 179.921 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 64.43 33.0 86.06 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.539 1.149 . . . . 63.31 110.945 179.973 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -69.25 -25.74 64.43 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.537 0.786 . . . . 70.23 109.265 179.997 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 18.3 m-85 -59.73 -24.43 64.0 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.513 1.133 . . . . 74.3 110.952 -179.944 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -57.28 -33.41 65.34 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.504 1.128 . . . . 72.44 110.948 -179.979 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -64.15 -28.71 69.95 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.512 0.772 . . . . 75.15 109.301 -179.955 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 1.8 tp -70.2 -25.87 63.61 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.557 1.16 . . . . 74.44 109.323 179.926 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -84.04 -23.89 50.51 Favored Glycine 0 CA--C 1.529 0.951 0 O-C-N 124.54 1.15 . . . . 72.11 111.023 179.97 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -85.71 -31.91 22.2 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.484 0.756 . . . . 74.33 110.942 -179.902 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -73.66 -34.4 64.92 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.544 1.153 . . . . 74.4 109.293 179.959 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -75.09 -16.7 60.55 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.427 1.079 . . . . 71.34 109.362 179.951 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -69.97 -44.81 68.7 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.554 1.159 . . . . 64.12 109.374 179.961 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -58.15 -17.62 31.4 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.515 1.134 . . . . 74.52 110.98 179.977 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -66.7 -31.76 72.63 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.451 0.736 . . . . 65.13 109.988 -179.966 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 16' ' ' LYS . . . . . 0.474 ' CD ' ' N ' ' A' ' 16' ' ' LYS . 0.0 OUTLIER -78.37 -47.75 17.0 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.45 1.094 . . . . 72.21 109.312 179.996 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 63.5 mttm . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.481 1.113 . . . . 64.22 109.26 -179.991 . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 109.284 -0.636 . . . . 63.41 109.284 . . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 3.7 m-20 -167.98 132.14 1.71 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.529 1.143 . . . . 74.31 109.331 -179.965 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 50.8 mt-10 -60.62 -38.57 85.17 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.541 1.15 . . . . 54.22 110.33 179.982 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 16.1 tt0 -63.5 -45.04 92.48 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.503 1.127 . . . . 74.12 110.313 179.999 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 6.7 mt-10 -65.29 -34.51 78.51 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.468 1.105 . . . . 73.3 110.257 179.975 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 2.9 tt -72.85 -35.86 67.32 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.481 1.113 . . . . 74.25 109.315 -179.956 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 17.7 tp -64.56 -45.62 86.31 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.456 1.098 . . . . 73.11 109.295 179.949 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 31.6 mt-10 -61.55 -31.71 71.76 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.516 1.135 . . . . 73.31 110.28 -179.98 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -80.58 -28.83 37.04 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.472 1.108 . . . . 74.52 109.307 -179.964 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -66.53 -57.18 7.84 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.49 1.119 . . . . 62.43 109.314 179.979 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -57.31 -37.4 72.41 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.542 1.151 . . . . 63.33 109.3 179.985 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 30' ' ' TRP . . . . . 0.677 ' O ' HD23 ' A' ' 33' ' ' LEU . 86.0 t90 -61.13 -64.69 0.87 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.548 1.155 . . . . 71.42 107.99 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.14 -28.12 37.88 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.511 1.132 . . . . 63.44 109.293 179.975 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 1.7 t -52.3 -32.12 36.22 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.516 1.135 . . . . 73.21 109.964 -179.921 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 33' ' ' LEU . . . . . 0.677 HD23 ' O ' ' A' ' 30' ' ' TRP . 3.7 pp -52.68 -41.69 64.09 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.523 1.139 . . . . 73.31 109.38 179.961 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 55.9 m95 -59.96 -44.71 94.25 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.557 1.16 . . . . 64.11 108.009 179.973 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.324 -0.519 0 O-C-N 124.503 1.127 . . . . 75.15 109.336 179.981 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.045 0 N-CA-C 110.989 -0.844 . . . . 75.33 110.989 . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 1.3 mp -106.11 -13.77 9.39 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.526 0.78 . . . . 74.42 109.332 179.99 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -54.21 104.0 0.21 Allowed Glycine 0 CA--C 1.531 1.065 0 O-C-N 124.512 1.132 . . . . 51.11 111.003 179.998 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -71.37 -32.45 68.5 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.515 0.773 . . . . 73.4 109.264 -179.974 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 0.9 OUTLIER -67.01 -36.61 82.51 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.509 1.131 . . . . 74.12 111.04 -179.983 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -70.26 -32.71 68.66 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.565 1.165 . . . . 75.35 110.989 -179.961 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.51 HD13 ' O ' ' A' ' 7' ' ' LEU . 0.6 OUTLIER -54.55 -40.8 69.05 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.517 0.775 . . . . 63.31 109.237 -179.961 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 4.1 tp -58.29 -43.51 88.08 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.508 1.13 . . . . 71.52 109.298 -180.0 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -65.54 -47.82 74.12 Favored Glycine 0 CA--C 1.531 1.085 0 O-C-N 124.497 1.123 . . . . 53.14 110.988 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 10' ' ' PHE . . . . . 0.441 ' O ' ' HB3' ' A' ' 13' ' ' ALA . 11.5 t80 -62.57 -31.07 71.82 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.533 0.784 . . . . 72.31 111.034 -179.973 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -72.45 -35.79 68.37 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.531 1.145 . . . . 74.13 109.304 179.941 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -66.92 -20.74 65.96 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.489 1.118 . . . . 72.4 109.259 -179.974 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 13' ' ' ALA . . . . . 0.441 ' HB3' ' O ' ' A' ' 10' ' ' PHE . . . -57.69 -22.57 46.86 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.532 1.145 . . . . 71.03 109.261 -179.941 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -86.02 -19.43 57.56 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.516 1.135 . . . . 74.2 110.925 -179.958 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 35.0 t -66.72 -27.32 67.53 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.507 0.769 . . . . 73.05 110.023 179.998 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -74.64 -47.5 31.71 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.526 1.142 . . . . 74.15 109.313 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 16.9 mttt . . . . . 0 C--N 1.324 -0.543 0 O-C-N 124.48 1.113 . . . . 73.43 109.301 -179.997 . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 3.2 mmtm . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 109.28 -0.637 . . . . 54.44 109.28 . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 20' ' ' ASN . . . . . 0.541 ' O ' HD23 ' A' ' 24' ' ' LEU . 2.0 m120 -58.18 163.22 3.01 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.547 1.154 . . . . 72.51 109.306 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 22.1 mp0 -65.46 -39.96 92.63 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.555 1.159 . . . . 71.52 110.278 -179.968 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 1.2 tt0 -61.94 -44.06 97.55 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.479 1.112 . . . . 72.41 110.252 -179.925 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 27.9 mm-40 -57.07 -30.81 64.61 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.527 1.142 . . . . 73.42 110.207 -179.981 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 24' ' ' LEU . . . . . 0.541 HD23 ' O ' ' A' ' 20' ' ' ASN . 4.1 mm? -72.79 -41.63 64.78 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.522 1.139 . . . . 71.14 109.316 -179.974 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -60.95 -27.58 68.34 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.442 1.089 . . . . 73.24 109.303 -179.996 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 26' ' ' GLU . . . . . 0.407 ' HG3' ' N ' ' A' ' 27' ' ' LEU . 0.0 OUTLIER -69.56 -32.05 70.6 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.515 1.134 . . . . 73.2 110.336 -179.992 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 27' ' ' LEU . . . . . 0.407 ' N ' ' HG3' ' A' ' 26' ' ' GLU . 0.1 OUTLIER -80.18 -29.85 38.73 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.443 1.09 . . . . 63.42 109.302 179.95 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -67.63 -54.49 19.25 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.463 1.102 . . . . 72.44 109.253 -179.958 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 7.7 ptmm? -60.8 -36.49 79.17 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.533 1.146 . . . . 71.41 109.236 -179.917 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 30' ' ' TRP . . . . . 0.669 ' O ' HD23 ' A' ' 33' ' ' LEU . 85.8 t90 -61.71 -64.59 0.89 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.539 1.15 . . . . 71.42 108.046 -179.964 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.21 -28.08 38.56 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.496 1.123 . . . . 73.12 109.326 179.948 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 1.7 t -52.21 -32.16 35.3 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.535 1.147 . . . . 75.42 109.996 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 33' ' ' LEU . . . . . 0.669 HD23 ' O ' ' A' ' 30' ' ' TRP . 3.7 pp -52.69 -35.79 56.03 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.581 1.176 . . . . 63.13 109.288 -179.99 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 66.5 m95 -70.36 -56.68 6.1 Favored 'General case' 0 C--N 1.326 -0.424 0 N-CA-C 108.065 -1.087 . . . . 72.25 108.065 -179.997 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 1.3 m-80 . . . . . 0 C--N 1.325 -0.461 0 O-C-N 124.451 1.094 . . . . 73.13 109.32 179.943 . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.056 0 N-CA-C 111.018 -0.833 . . . . 41.05 111.018 . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 8.7 mm -75.98 -63.46 1.05 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.516 0.774 . . . . 74.11 109.287 -179.986 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -99.01 52.21 1.11 Allowed Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.49 1.119 . . . . 71.45 110.938 -179.962 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -74.49 -4.64 37.97 Favored 'General case' 0 C--N 1.323 -0.548 0 O-C-N 124.446 0.733 . . . . 64.1 109.318 179.981 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 6.5 m-85 -51.4 -46.38 62.83 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.477 1.111 . . . . 60.02 111.016 179.987 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -58.68 -57.92 17.31 Favored Glycine 0 CA--C 1.531 1.068 0 O-C-N 124.513 1.133 . . . . 61.33 110.981 -179.982 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.428 ' HA ' HD22 ' A' ' 7' ' ' LEU . 0.3 OUTLIER -49.48 -45.83 47.41 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.534 0.785 . . . . 74.41 109.298 -179.98 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 2.8 mp -54.29 -35.13 62.27 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.497 1.123 . . . . 71.42 109.289 179.979 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -63.41 -51.71 52.41 Favored Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.486 1.116 . . . . 63.43 111.005 179.985 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 1.9 t80 -64.6 -35.26 80.43 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.518 0.775 . . . . 53.34 111.011 179.969 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 19.1 tp -73.09 -27.95 62.0 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.473 1.108 . . . . 64.35 109.329 179.951 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 12' ' ' ALA . . . . . 0.438 ' O ' ' CD ' ' A' ' 16' ' ' LYS . . . -69.89 -17.35 63.35 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.506 1.129 . . . . 73.52 109.274 -179.989 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -57.72 -27.92 63.4 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.508 1.13 . . . . 74.53 109.264 -179.974 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -85.85 -17.9 60.71 Favored Glycine 0 CA--C 1.529 0.948 0 O-C-N 124.558 1.161 . . . . 64.53 111.086 179.961 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 7.7 t -65.07 -20.18 66.35 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.475 0.75 . . . . 73.43 109.991 -179.972 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 16' ' ' LYS . . . . . 0.438 ' CD ' ' O ' ' A' ' 12' ' ' ALA . 0.8 OUTLIER -73.15 -21.44 60.7 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.461 1.1 . . . . 71.34 109.299 179.95 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 23.2 mtpt . . . . . 0 C--N 1.326 -0.444 0 O-C-N 124.438 1.086 . . . . 75.34 109.349 179.965 . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 13.9 mtmm . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.281 -0.637 . . . . 64.12 109.281 . . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -113.11 153.6 27.95 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.556 1.16 . . . . 72.24 109.258 -179.984 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 1.4 tt0 -49.41 -38.26 28.44 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.511 1.132 . . . . 65.22 110.371 179.943 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 1.1 tp60 -59.32 -51.77 68.51 Favored 'General case' 0 C--N 1.327 -0.412 0 O-C-N 124.506 1.129 . . . . 51.15 110.297 179.981 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -54.43 -34.72 61.93 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.473 1.108 . . . . 71.52 110.265 -179.98 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -71.83 -38.98 70.06 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.571 1.169 . . . . 55.33 109.261 -179.958 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -61.16 -36.71 80.54 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.564 1.165 . . . . 63.04 109.266 -179.927 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -73.64 -40.6 63.63 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.553 1.158 . . . . 54.53 110.31 179.951 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 27' ' ' LEU . . . . . 0.418 HD22 ' HA ' ' A' ' 27' ' ' LEU . 0.2 OUTLIER -60.63 -30.24 69.75 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.494 1.121 . . . . 72.54 109.299 -179.989 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 41.9 t0 -62.46 -47.09 85.54 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.534 1.146 . . . . 72.13 109.298 179.987 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 7.1 mtpp -64.74 -30.02 71.02 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.5 1.125 . . . . 73.05 109.345 -179.995 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 30' ' ' TRP . . . . . 0.685 ' O ' HD23 ' A' ' 33' ' ' LEU . 85.6 t90 -66.03 -64.74 0.79 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.472 1.108 . . . . 62.3 108.06 179.928 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.16 -28.1 38.02 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.504 1.127 . . . . 64.44 109.305 179.947 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -52.27 -32.15 35.97 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.419 1.074 . . . . 31.35 109.976 -179.94 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 33' ' ' LEU . . . . . 0.685 HD23 ' O ' ' A' ' 30' ' ' TRP . 3.7 pp -52.7 -36.25 56.96 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.43 1.081 . . . . 53.43 109.247 179.962 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 46.0 m95 -67.65 -51.74 46.34 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.51 1.131 . . . . 54.42 108.009 -179.986 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.465 1.103 . . . . 74.51 109.266 -179.936 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.98 0 N-CA-C 111.036 -0.825 . . . . 74.24 111.036 . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 3.0 mt -102.17 116.12 45.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.442 0.731 . . . . 62.43 109.33 -179.982 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 156.95 46.28 0.01 OUTLIER Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.523 1.139 . . . . 71.35 111.022 -179.998 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -68.2 -12.14 60.46 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.574 0.808 . . . . 73.41 109.257 -179.973 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 5.1 t80 -80.0 -1.14 38.37 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.508 1.13 . . . . 73.1 111.035 179.952 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -84.89 -25.93 39.53 Favored Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.469 1.105 . . . . 71.43 110.958 -179.986 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -70.58 -31.58 68.64 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.486 0.756 . . . . 73.31 109.305 179.975 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -67.92 -30.79 70.2 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.121 . . . . 75.21 109.332 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -73.95 -30.8 60.81 Favored Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.525 1.14 . . . . 71.34 111.036 179.969 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -85.7 -32.99 21.63 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.458 0.74 . . . . 73.3 111.006 -179.993 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 2.4 tp -63.97 -38.22 90.27 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.42 1.075 . . . . 75.23 109.261 179.961 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -61.88 -30.95 71.21 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.492 1.12 . . . . 72.02 109.315 -179.954 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -68.13 -41.96 80.89 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.536 1.148 . . . . 72.22 109.317 -179.964 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -66.35 -24.67 72.27 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.516 1.135 . . . . 71.53 110.953 179.957 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -71.79 -21.24 61.74 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.461 0.742 . . . . 62.23 109.998 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 8.1 mmtt -54.55 -23.9 18.61 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.507 1.13 . . . . 65.04 109.247 -179.933 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 10.6 mttt . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.519 1.137 . . . . 72.43 109.305 179.963 . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.304 0 N-CA-C 109.312 -0.625 . . . . 70.25 109.312 . . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 1.3 m120 -121.69 132.12 54.47 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.504 1.128 . . . . 55.34 109.305 -179.999 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -64.48 -39.75 94.4 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.497 1.123 . . . . 74.42 110.309 179.995 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 2.6 tt0 -62.4 -48.59 79.03 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.55 1.156 . . . . 53.14 110.267 179.995 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -53.84 -30.14 44.09 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.495 1.122 . . . . 71.31 110.336 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -74.58 -50.21 18.8 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.553 1.158 . . . . 74.24 109.284 -179.967 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 12.3 tp -55.77 -33.31 64.23 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.481 1.113 . . . . 64.42 109.329 -179.991 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 13.2 mm-40 -66.25 -35.86 81.5 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.517 1.136 . . . . 73.11 110.312 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -79.58 -29.38 41.22 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.496 1.123 . . . . 71.44 109.322 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 2.1 t0 -65.87 -55.64 15.97 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.533 1.146 . . . . 71.41 109.326 179.981 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -57.65 -36.99 72.59 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.558 1.161 . . . . 63.11 109.303 179.988 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 30' ' ' TRP . . . . . 0.67 ' O ' HD23 ' A' ' 33' ' ' LEU . 85.9 t90 -61.74 -64.69 0.86 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.523 1.139 . . . . 74.35 107.988 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.2 -28.03 38.05 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.516 1.135 . . . . 33.33 109.303 -179.997 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 1.5 t -52.25 -32.18 35.77 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.468 1.105 . . . . 74.32 110.006 -179.987 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 33' ' ' LEU . . . . . 0.67 HD23 ' O ' ' A' ' 30' ' ' TRP . 3.8 pp -52.73 -44.17 66.2 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.477 1.11 . . . . 74.14 109.274 -179.975 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 59.1 m95 -55.49 -56.28 22.1 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.591 1.182 . . . . 75.41 107.962 -179.917 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 2.1 m-80 . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.467 1.104 . . . . 40.21 109.301 -179.994 . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.974 0 N-CA-C 110.984 -0.846 . . . . 74.43 110.984 . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 2' ' ' ILE . . . . . 0.468 HG22 ' N ' ' A' ' 3' ' ' GLY . 85.3 mt -95.63 -87.06 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.495 0.762 . . . . 72.34 109.285 179.946 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 3' ' ' GLY . . . . . 0.468 ' N ' HG22 ' A' ' 2' ' ' ILE . . . 63.24 71.84 0.77 Allowed Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.524 1.14 . . . . 62.24 111.006 -179.99 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -72.36 -21.78 61.25 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.494 0.761 . . . . 51.22 109.3 -179.978 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 10.9 m-30 -63.73 -19.57 65.05 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.473 1.108 . . . . 72.35 110.974 179.968 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -66.34 -47.73 68.92 Favored Glycine 0 CA--C 1.531 1.054 0 O-C-N 124.534 1.146 . . . . 72.15 111.0 -179.938 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -66.43 -30.97 71.45 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.515 0.774 . . . . 72.33 109.297 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 22.5 tp -56.89 -42.43 79.86 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.499 1.125 . . . . 70.31 109.299 -179.948 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -69.15 -33.36 73.76 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.59 1.182 . . . . 71.1 111.016 179.965 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.6 OUTLIER -70.76 -31.75 68.66 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.481 0.754 . . . . 60.1 110.966 179.955 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 3.7 tp -71.58 -41.19 69.31 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.576 1.173 . . . . 62.11 109.303 -179.942 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -75.85 -23.33 55.68 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.519 1.137 . . . . 60.23 109.345 179.972 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -59.52 -24.01 63.3 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.494 1.121 . . . . 73.24 109.362 179.959 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -59.17 -28.56 64.31 Favored Glycine 0 CA--C 1.531 1.062 0 O-C-N 124.502 1.126 . . . . 71.41 110.99 179.999 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 2.6 m -79.94 -24.93 40.67 Favored 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.469 0.746 . . . . 41.42 110.017 179.982 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 1.3 mmmm -78.34 -58.82 3.05 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.475 1.11 . . . . 61.11 109.242 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.469 1.106 . . . . 74.33 109.321 179.966 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 8.4 mtmm . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 109.308 -0.627 . . . . 73.42 109.308 . . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -174.84 179.52 1.63 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.502 1.126 . . . . 72.53 109.325 179.962 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 13.3 mt-10 -68.29 -38.45 81.66 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.521 1.138 . . . . 62.34 110.371 179.963 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 47.5 tt0 -51.48 -47.1 63.29 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.528 1.143 . . . . 54.4 110.29 179.955 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 5.7 mm-40 -62.6 -31.75 72.63 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.445 1.091 . . . . 74.32 110.217 -179.91 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -73.02 -32.78 65.33 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.555 1.159 . . . . 73.14 109.318 -179.959 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 5.7 mp -66.68 -30.39 70.63 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.473 1.108 . . . . 73.4 109.286 179.986 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -73.4 -38.77 65.49 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.49 1.119 . . . . 65.21 110.318 179.992 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -65.4 -31.75 73.02 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.499 1.125 . . . . 70.45 109.29 179.975 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -63.25 -44.74 94.33 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.454 1.096 . . . . 74.15 109.23 -179.914 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -70.98 -30.01 66.16 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.544 1.152 . . . . 72.32 109.273 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 30' ' ' TRP . . . . . 0.672 ' O ' HD23 ' A' ' 33' ' ' LEU . 85.9 t90 -64.76 -64.73 0.8 Allowed 'General case' 0 C--N 1.325 -0.481 0 N-CA-C 108.02 -1.104 . . . . 71.44 108.02 179.983 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.18 -28.02 37.87 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.513 1.133 . . . . 62.51 109.312 -179.998 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 1.9 t -52.22 -32.22 35.7 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.519 1.137 . . . . 60.43 109.998 179.99 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 33' ' ' LEU . . . . . 0.672 HD23 ' O ' ' A' ' 30' ' ' TRP . 3.7 pp -52.71 -41.91 64.37 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.586 1.179 . . . . 74.11 109.337 -179.974 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 63.0 m95 -61.98 -52.17 65.09 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.514 1.134 . . . . 75.33 108.018 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 7.7 p30 . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.452 1.095 . . . . 61.24 109.289 179.964 . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.013 0 N-CA-C 110.988 -0.845 . . . . 75.31 110.988 . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 9.2 mt -88.69 131.22 36.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.53 0.782 . . . . 42.42 109.265 -179.928 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 174.93 143.45 4.49 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.43 1.081 . . . . 44.11 111.022 179.986 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -68.79 -22.76 64.25 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.483 0.755 . . . . 75.15 109.282 179.999 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 5' ' ' PHE . . . . . 0.406 ' CG ' ' N ' ' A' ' 6' ' ' GLY . 1.7 p90 -57.31 -32.77 67.02 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.503 1.127 . . . . 74.45 111.005 -179.98 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 6' ' ' GLY . . . . . 0.406 ' N ' ' CG ' ' A' ' 5' ' ' PHE . . . -70.58 -29.18 69.99 Favored Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.548 1.155 . . . . 74.32 110.955 -179.963 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.425 HD22 ' HA ' ' A' ' 7' ' ' LEU . 0.2 OUTLIER -84.96 -25.78 27.59 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.469 0.746 . . . . 65.43 109.343 179.963 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 33.7 tp -61.46 -51.11 70.06 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.507 1.129 . . . . 73.53 109.34 179.975 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -59.57 -31.46 70.87 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.567 1.167 . . . . 72.3 110.978 -179.934 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 10' ' ' PHE . . . . . 0.496 ' O ' ' CD2' ' A' ' 10' ' ' PHE . 2.0 t80 -79.27 -31.79 43.48 Favored 'General case' 0 C--N 1.323 -0.545 0 O-C-N 124.521 0.777 . . . . 54.42 110.952 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.54 ' O ' HD23 ' A' ' 11' ' ' LEU . 0.4 OUTLIER -61.67 -45.37 94.31 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.473 1.108 . . . . 64.3 109.333 179.983 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -54.18 -48.87 70.47 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.523 1.139 . . . . 64.2 109.291 179.964 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -65.8 -25.01 67.04 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.48 1.113 . . . . 72.44 109.24 -179.961 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -74.07 -25.59 70.89 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.52 1.138 . . . . 73.43 110.991 -179.914 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 24.7 t -67.6 -66.31 0.58 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.468 0.746 . . . . 72.12 110.023 179.965 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 7.7 mmtp -55.97 -30.39 61.69 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.502 1.127 . . . . 75.32 109.286 -179.959 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 2.9 mttm . . . . . 0 C--N 1.324 -0.506 0 O-C-N 124.528 1.143 . . . . 70.13 109.326 179.998 . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 4.1 mttt . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 109.306 -0.627 . . . . 72.43 109.306 . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -161.06 143.68 12.56 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.506 1.129 . . . . 74.25 109.332 179.955 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 2.2 mt-10 -59.73 -39.37 84.48 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.458 1.099 . . . . 73.31 110.258 -179.973 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 20.5 tt0 -51.19 -45.02 61.68 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.493 1.121 . . . . 73.43 110.313 -179.946 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 16.2 mt-10 -62.89 -29.99 71.19 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.459 1.099 . . . . 63.52 110.295 179.993 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -73.41 -41.78 62.9 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.512 1.133 . . . . 73.55 109.294 179.964 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -58.17 -50.1 74.72 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.572 1.17 . . . . 73.11 109.312 179.985 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 26' ' ' GLU . . . . . 0.405 ' HG3' ' N ' ' A' ' 27' ' ' LEU . 0.1 OUTLIER -61.57 -31.72 71.77 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.566 1.166 . . . . 75.02 110.311 -179.981 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 27' ' ' LEU . . . . . 0.405 ' N ' ' HG3' ' A' ' 26' ' ' GLU . 0.1 OUTLIER -64.2 -48.24 76.65 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.435 1.084 . . . . 75.35 109.269 -179.969 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -54.5 -34.59 61.93 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.48 1.112 . . . . 74.44 109.281 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 1.8 mttt -74.81 -31.35 61.69 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.545 1.153 . . . . 53.24 109.329 179.981 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 30' ' ' TRP . . . . . 0.69 ' O ' HD23 ' A' ' 33' ' ' LEU . 86.0 t90 -69.93 -64.7 0.83 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.51 1.131 . . . . 61.23 108.05 179.99 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.18 -28.12 38.4 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.453 1.096 . . . . 44.42 109.292 179.979 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -52.22 -32.09 35.08 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.465 1.103 . . . . 72.23 110.037 180.0 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 33' ' ' LEU . . . . . 0.69 HD23 ' O ' ' A' ' 30' ' ' TRP . 3.8 pp -52.79 -37.46 59.76 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.54 1.15 . . . . 62.51 109.316 179.989 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 77.1 m95 -69.88 -56.27 7.52 Favored 'General case' 0 C--N 1.325 -0.469 0 N-CA-C 107.965 -1.124 . . . . 70.34 107.965 179.998 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.538 1.148 . . . . 62.15 109.242 -179.96 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.018 0 N-CA-C 111.012 -0.835 . . . . 60.04 111.012 . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 64.4 mt -71.81 -78.97 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.57 0.806 . . . . 72.2 109.329 179.974 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 138.63 83.49 0.1 Allowed Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.456 1.097 . . . . 71.42 110.974 179.984 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -66.68 -36.95 83.73 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.469 0.746 . . . . 74.14 109.35 179.923 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 1.8 m-85 -50.89 -40.3 56.27 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.463 1.102 . . . . 74.12 110.991 179.921 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -67.41 -39.46 91.51 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.562 1.164 . . . . 61.12 110.951 -179.977 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -64.9 -23.75 67.32 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.478 0.752 . . . . 73.23 109.298 179.98 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 2.1 mt -70.5 -24.08 62.78 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.488 1.117 . . . . 72.52 109.287 -179.984 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -91.6 -29.65 11.77 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.519 1.137 . . . . 73.42 111.036 179.964 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 10' ' ' PHE . . . . . 0.426 ' O ' ' HB3' ' A' ' 13' ' ' ALA . 0.2 OUTLIER -81.24 -31.79 33.64 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.546 0.792 . . . . 61.44 111.037 179.973 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 1.3 tp -66.83 -40.34 87.94 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.468 1.105 . . . . 74.21 109.215 -179.961 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -65.18 -23.9 67.23 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.543 1.152 . . . . 62.12 109.279 -179.961 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 13' ' ' ALA . . . . . 0.426 ' HB3' ' O ' ' A' ' 10' ' ' PHE . . . -71.31 -52.69 17.43 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.536 1.148 . . . . 52.22 109.32 179.984 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -62.91 -28.28 71.66 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.511 1.132 . . . . 64.44 111.032 179.969 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 5.9 m -53.45 -27.24 23.75 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.542 0.789 . . . . 73.14 110.021 179.991 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -63.93 -39.71 94.78 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.535 1.147 . . . . 63.25 109.33 179.964 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 11.3 mmtp . . . . . 0 C--N 1.324 -0.512 0 O-C-N 124.509 1.13 . . . . 75.55 109.385 179.917 . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 1.9 mtmp? . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 109.344 -0.613 . . . . 74.21 109.344 . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -129.59 177.56 7.13 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.469 1.106 . . . . 73.32 109.346 179.973 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 13.4 mt-10 -58.81 -41.1 85.99 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.486 1.116 . . . . 75.35 110.241 179.995 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 33.7 tt0 -53.02 -55.02 26.84 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.518 1.136 . . . . 74.45 110.249 -179.955 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 6.4 mt-10 -55.71 -34.63 65.28 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.525 1.141 . . . . 72.03 110.348 179.977 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -67.3 -41.04 86.03 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.494 1.121 . . . . 73.44 109.319 179.97 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -58.22 -28.8 65.18 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.536 1.148 . . . . 75.13 109.312 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 6.7 mt-10 -72.45 -43.23 64.05 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.483 1.115 . . . . 72.55 110.351 179.943 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 27' ' ' LEU . . . . . 0.446 HD22 ' HA ' ' A' ' 27' ' ' LEU . 0.2 OUTLIER -55.2 -31.95 61.84 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.565 1.165 . . . . 64.14 109.304 -179.992 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 7.3 t0 -61.57 -42.68 99.2 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.409 1.068 . . . . 62.31 109.235 -179.916 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 4.8 mmmt -66.48 -32.0 73.09 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.556 1.16 . . . . 62.22 109.358 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 30' ' ' TRP . . . . . 0.683 ' O ' HD23 ' A' ' 33' ' ' LEU . 86.0 t90 -63.91 -64.83 0.79 Allowed 'General case' 0 C--N 1.325 -0.479 0 N-CA-C 107.962 -1.125 . . . . 75.5 107.962 179.943 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.12 -28.15 37.82 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.48 1.112 . . . . 73.44 109.262 -179.946 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 2.8 t -52.26 -32.13 35.79 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.515 1.134 . . . . 71.44 109.983 -179.915 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 33' ' ' LEU . . . . . 0.683 HD23 ' O ' ' A' ' 30' ' ' TRP . 3.7 pp -52.62 -36.54 56.68 Favored 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.44 1.087 . . . . 63.44 109.39 179.947 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 74.9 m95 -70.69 -45.66 64.61 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.495 1.122 . . . . 75.52 107.991 -179.98 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.506 1.129 . . . . 72.53 109.305 179.991 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.941 0 N-CA-C 111.011 -0.836 . . . . 60.21 111.011 . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 11.9 mm -66.67 -51.31 57.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.419 0.717 . . . . 45.02 109.343 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 129.17 -4.98 6.38 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.43 1.081 . . . . 44.41 110.979 179.96 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -74.89 -5.76 45.43 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.528 0.781 . . . . 33.12 109.321 -179.973 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 17.4 m-85 -74.22 -21.7 59.68 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.468 1.105 . . . . 62.44 110.984 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -68.19 -52.96 24.46 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.443 1.089 . . . . 64.43 111.021 179.99 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -54.27 -27.44 35.11 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.538 0.787 . . . . 74.1 109.289 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 1.1 mp -63.84 -46.0 86.98 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.427 1.08 . . . . 73.45 109.344 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -57.51 -31.93 63.98 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.457 1.098 . . . . 65.02 110.976 -179.965 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -82.71 -30.79 28.88 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.529 0.782 . . . . 73.03 110.94 179.977 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.407 ' O ' HD22 ' A' ' 11' ' ' LEU . 2.1 tm? -66.51 -37.83 85.92 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.479 1.112 . . . . 70.54 109.317 -179.959 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -61.52 -25.38 67.24 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.491 1.12 . . . . 64.44 109.342 179.987 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -73.41 -24.03 60.22 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.469 1.105 . . . . 62.31 109.299 179.931 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -60.42 -31.09 73.08 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.511 1.132 . . . . 62.22 111.026 -179.975 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 21.5 p -62.85 -19.57 64.25 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.575 0.809 . . . . 32.24 109.983 -179.96 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 16' ' ' LYS . . . . . 0.402 ' O ' ' C ' ' A' ' 17' ' ' LYS . 6.3 mmtp -58.37 -21.29 49.58 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.403 1.064 . . . . 71.34 109.276 179.991 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 17' ' ' LYS . . . . . 0.793 ' CD ' HN62 ' A' ' 18' ' ' ACA . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.519 0 O-C-N 124.54 1.15 . . . . 72.45 109.372 179.928 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 18' ' ' ACA . . . . . 0.793 HN62 ' CD ' ' A' ' 17' ' ' LYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 1.7 mtpt . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 109.304 -0.628 . . . . 75.13 109.304 . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 2.3 t-20 -141.88 153.63 44.57 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.481 1.113 . . . . 72.54 109.281 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 55.7 mt-10 -54.13 -39.02 66.07 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.531 1.144 . . . . 72.02 110.366 -179.979 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 5.4 mt-30 -62.77 -41.47 99.25 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.525 1.141 . . . . 63.32 110.279 179.967 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 1.2 mt-10 -67.16 -34.85 78.44 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.562 1.164 . . . . 73.55 110.287 179.98 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 5.8 mp -69.45 -45.86 68.09 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.483 1.114 . . . . 72.33 109.337 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -54.22 -45.5 72.27 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.49 1.119 . . . . 63.41 109.33 179.954 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 1.2 mm-40 -65.0 -46.72 80.22 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.583 1.177 . . . . 72.25 110.276 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -58.65 -29.3 66.45 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.517 1.136 . . . . 71.51 109.361 179.941 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 3.5 t0 -68.7 -49.5 58.45 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.46 1.1 . . . . 73.54 109.3 -179.961 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 9.2 mttm -65.7 -30.33 70.99 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.55 1.156 . . . . 63.5 109.325 179.948 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 30' ' ' TRP . . . . . 0.689 ' O ' HD23 ' A' ' 33' ' ' LEU . 85.9 t90 -64.85 -64.72 0.8 Allowed 'General case' 0 C--N 1.325 -0.484 0 N-CA-C 107.98 -1.119 . . . . 71.42 107.98 179.987 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.18 -28.08 38.1 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.448 1.093 . . . . 21.23 109.286 -179.942 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 1.4 t -52.29 -32.01 35.55 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.562 1.164 . . . . 61.43 110.049 -179.993 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 33' ' ' LEU . . . . . 0.689 HD23 ' O ' ' A' ' 30' ' ' TRP . 3.7 pp -52.8 -41.1 63.82 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.518 1.136 . . . . 73.21 109.308 179.971 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 57.8 m95 -59.24 -64.43 0.94 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.548 1.155 . . . . 73.25 108.013 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 0.7 OUTLIER . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.546 1.153 . . . . 74.21 109.336 179.949 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.978 0 N-CA-C 111.021 -0.832 . . . . 73.53 111.021 . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER -111.18 -54.01 5.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.505 0.767 . . . . 44.2 109.312 -179.963 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -163.16 121.56 1.03 Allowed Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.42 1.075 . . . . 74.24 110.979 179.954 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -74.5 -10.83 59.94 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.555 0.797 . . . . 74.12 109.271 179.99 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 36.9 m-85 -61.8 -54.89 36.13 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.472 1.107 . . . . 72.12 110.958 -179.909 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -61.0 -31.4 76.4 Favored Glycine 0 CA--C 1.529 0.951 0 O-C-N 124.516 1.135 . . . . 73.34 111.024 179.966 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.3 tp -74.77 -27.08 60.18 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.552 0.795 . . . . 72.03 109.305 179.983 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 2.2 tm? -69.91 -29.2 66.32 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.481 1.113 . . . . 55.32 109.266 -179.972 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -73.08 -30.93 62.35 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.527 1.142 . . . . 71.31 111.078 179.962 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 10' ' ' PHE . . . . . 0.526 ' CD1' ' C ' ' A' ' 10' ' ' PHE . 0.0 OUTLIER -85.71 -37.27 19.56 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.516 0.774 . . . . 75.04 110.967 179.97 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.693 ' C ' HD13 ' A' ' 11' ' ' LEU . 1.0 OUTLIER -61.13 -46.25 91.32 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.458 1.099 . . . . 60.43 109.259 179.996 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 12' ' ' ALA . . . . . 0.406 ' N ' HD13 ' A' ' 11' ' ' LEU . . . -68.25 -27.9 66.75 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.447 1.092 . . . . 70.52 109.362 179.991 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -73.76 -28.57 61.74 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.556 1.16 . . . . 45.13 109.227 -179.954 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -83.89 -42.73 7.52 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.503 1.127 . . . . 54.34 110.998 179.994 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -51.61 -36.94 47.84 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.528 0.781 . . . . 73.45 109.972 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 16.0 mmmt -70.06 -27.55 64.72 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.523 1.139 . . . . 61.41 109.28 -179.976 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.524 0 O-C-N 124.451 1.094 . . . . 71.23 109.334 179.978 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 18' ' ' ACA . . . . . 0.52 ' C2 ' ' C6 ' ' A' ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 6.9 mmtt . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 109.283 -0.636 . . . . 73.54 109.283 . . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 1.5 t30 -116.83 157.33 25.77 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.55 1.156 . . . . 60.55 109.261 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 1.6 tt0 -49.98 -39.45 41.03 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.509 1.13 . . . . 74.14 110.336 -179.942 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 11.3 mp0 -51.67 -54.17 31.01 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.431 1.082 . . . . 71.33 110.275 179.937 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -53.83 -31.07 47.99 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.515 1.134 . . . . 75.13 110.232 -179.884 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 7.3 mp -75.05 -35.83 61.87 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.552 1.157 . . . . 73.23 109.278 -179.966 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -69.93 -26.68 64.25 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.475 1.11 . . . . 72.31 109.311 179.997 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -59.35 -46.97 87.16 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.528 1.142 . . . . 73.33 110.36 179.973 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -51.65 -33.26 32.8 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.51 1.131 . . . . 72.41 109.239 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 39.2 t0 -62.75 -49.19 75.99 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.512 1.132 . . . . 53.02 109.251 -179.956 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 11.6 mttm -59.91 -31.67 70.04 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.54 1.15 . . . . 62.2 109.317 -179.968 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 30' ' ' TRP . . . . . 0.678 ' O ' HD23 ' A' ' 33' ' ' LEU . 85.8 t90 -66.31 -64.71 0.8 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.506 1.129 . . . . 75.22 107.97 -179.995 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.17 -28.09 38.09 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.553 1.158 . . . . 62.43 109.337 179.979 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 1.1 p -52.17 -32.2 34.95 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.542 1.151 . . . . 75.34 110.021 179.947 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 33' ' ' LEU . . . . . 0.678 HD23 ' O ' ' A' ' 30' ' ' TRP . 3.7 pp -52.77 -41.64 64.26 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.506 1.129 . . . . 64.25 109.303 -179.968 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 76.1 m95 -64.58 -41.53 96.21 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.505 1.128 . . . . 71.2 107.973 -179.993 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.54 1.15 . . . . 74.45 109.333 -179.97 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.953 0 N-CA-C 111.039 -0.824 . . . . 14.41 111.039 . . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 2.3 tt -90.02 167.04 1.73 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.533 0.784 . . . . 62.31 109.35 179.951 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 148.08 138.57 3.07 Favored Glycine 0 CA--C 1.528 0.905 0 O-C-N 124.491 1.119 . . . . 51.35 111.013 -179.996 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -78.41 -4.58 48.99 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.461 0.742 . . . . 64.44 109.358 179.954 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 29.7 m-85 -62.53 -59.88 4.33 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.535 1.147 . . . . 71.33 111.003 179.986 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -64.03 -45.93 92.62 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.581 1.176 . . . . 71.41 110.945 -179.983 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -50.93 -30.69 15.48 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.452 0.736 . . . . 52.1 109.309 -179.966 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 2.9 tp -65.07 -40.98 95.46 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.478 1.111 . . . . 74.33 109.332 179.987 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -77.34 -28.62 57.57 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.501 1.126 . . . . 62.13 110.948 179.994 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 25.6 t80 -75.19 -16.2 60.51 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.439 0.729 . . . . 73.33 111.015 179.988 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.594 ' O ' HD23 ' A' ' 11' ' ' LEU . 6.1 tt -72.98 -43.9 61.68 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.481 1.113 . . . . 70.33 109.286 -179.932 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -57.99 -42.64 85.56 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.475 1.11 . . . . 75.13 109.329 179.939 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -52.03 -44.52 64.23 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.536 1.147 . . . . 65.31 109.355 179.982 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -61.21 -28.78 69.7 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.444 1.09 . . . . 73.34 110.999 179.963 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -72.08 -47.81 48.7 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.562 0.801 . . . . 62.44 109.937 -179.969 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 8.9 mmtt -58.55 -35.52 72.46 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.509 1.131 . . . . 72.21 109.288 -179.972 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 23.6 mtpt . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.55 1.156 . . . . 61.43 109.285 179.984 . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 6.1 mmtm . . . . . 0 N--CA 1.454 -0.275 0 N-CA-C 109.318 -0.623 . . . . 64.25 109.318 . . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -136.0 142.78 44.52 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.471 1.107 . . . . 72.53 109.287 180.0 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -64.56 -44.45 90.71 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.576 1.173 . . . . 74.34 110.285 -179.99 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 4.8 mp0 -62.98 -54.75 33.5 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.479 1.112 . . . . 72.05 110.252 -179.956 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -54.41 -36.3 63.82 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.544 1.152 . . . . 55.21 110.322 -179.966 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 4.0 tt -71.67 -36.58 70.69 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.503 1.127 . . . . 71.45 109.304 -179.993 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 50.3 tp -72.1 -28.68 63.45 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.472 1.107 . . . . 74.54 109.32 -179.966 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 1.1 mm-40 -73.12 -38.19 66.41 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.515 1.134 . . . . 73.43 110.315 -179.995 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -79.57 -29.04 41.14 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.489 1.118 . . . . 64.32 109.306 -179.989 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 32.6 t70 -66.57 -52.96 39.8 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.494 1.121 . . . . 71.25 109.268 -179.983 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 5.8 ptmm? -61.09 -36.5 79.84 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.521 1.138 . . . . 54.13 109.268 -179.975 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 30' ' ' TRP . . . . . 0.678 ' O ' HD23 ' A' ' 33' ' ' LEU . 85.9 t90 -61.33 -64.76 0.84 Allowed 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.513 1.133 . . . . 72.31 108.079 179.944 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.2 -28.06 38.24 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.465 1.103 . . . . 43.34 109.341 179.958 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 1.8 t -52.26 -32.13 35.7 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.523 1.139 . . . . 73.03 109.994 179.976 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 33' ' ' LEU . . . . . 0.678 HD23 ' O ' ' A' ' 30' ' ' TRP . 3.7 pp -52.73 -42.72 65.16 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.481 1.113 . . . . 73.24 109.284 -179.971 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 54.2 m95 -58.11 -45.63 86.93 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.56 1.163 . . . . 71.35 108.013 179.982 . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 22.6 m-80 . . . . . 0 C--N 1.324 -0.512 0 O-C-N 124.521 1.138 . . . . 72.31 109.304 -179.97 . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.99 0 N-CA-C 110.979 -0.848 . . . . 54.01 110.979 . . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 2' ' ' ILE . . . . . 0.406 HG22 ' N ' ' A' ' 3' ' ' GLY . 97.0 mt -67.31 -85.8 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.517 0.775 . . . . 52.11 109.271 -179.96 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 3' ' ' GLY . . . . . 0.406 ' N ' HG22 ' A' ' 2' ' ' ILE . . . -63.83 100.63 0.4 Allowed Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.518 1.136 . . . . 73.33 111.018 179.98 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -76.73 -12.13 59.94 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.402 0.707 . . . . 73.11 109.319 179.959 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 34.4 m-85 -71.61 -41.48 68.84 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.433 1.083 . . . . 71.42 110.944 -179.949 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -68.22 -26.21 74.25 Favored Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.48 1.113 . . . . 72.52 111.04 179.999 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.416 HD22 ' HA ' ' A' ' 7' ' ' LEU . 0.3 OUTLIER -71.87 -48.87 42.82 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.448 0.734 . . . . 75.24 109.311 179.971 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 8' ' ' LEU . . . . . 0.439 HD23 ' HA ' ' A' ' 8' ' ' LEU . 2.8 mt -59.91 -27.82 67.06 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.479 1.112 . . . . 72.12 109.347 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -85.86 -20.7 55.26 Favored Glycine 0 CA--C 1.531 1.049 0 O-C-N 124.549 1.155 . . . . 73.25 110.973 179.968 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 2.3 t80 -79.74 -37.94 34.41 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.53 0.782 . . . . 72.52 110.938 -179.973 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 1.7 tm? -71.69 -39.32 70.3 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.468 1.105 . . . . 51.53 109.292 -179.985 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -63.96 -26.77 68.73 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.478 1.111 . . . . 52.11 109.315 179.999 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -68.43 -47.96 65.86 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.501 1.126 . . . . 51.41 109.315 -179.98 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -51.01 -30.39 22.91 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.449 1.093 . . . . 74.21 110.983 -179.995 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 11.3 t -61.61 -43.18 99.34 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.514 0.773 . . . . 73.15 110.059 -179.989 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 8.3 mmtm -50.93 -42.35 59.57 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.565 1.166 . . . . 74.55 109.319 179.96 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.324 -0.507 0 O-C-N 124.524 1.14 . . . . 62.32 109.273 179.959 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 1.3 mmmt . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 109.261 -0.644 . . . . 72.31 109.261 . . . . . . . . . 0 0 . 1 . 012 nuclear build full ' A' A ' 20' ' ' ASN . . . . . 0.422 ' OD1' ' N ' ' A' ' 20' ' ' ASN . 0.0 OUTLIER -141.17 152.47 44.68 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.478 1.111 . . . . 72.52 109.269 -179.946 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -51.31 -40.78 59.76 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.5 1.125 . . . . 73.33 110.286 179.906 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 4.7 mt-30 -56.96 -48.83 77.43 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.494 1.121 . . . . 74.03 110.312 179.999 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 23' ' ' GLU . . . . . 0.412 ' HG3' ' ND2' ' A' ' 20' ' ' ASN . 1.9 mt-10 -56.24 -33.66 65.62 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.447 1.092 . . . . 72.31 110.347 179.959 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -74.6 -35.37 62.98 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.538 1.149 . . . . 63.31 109.253 -179.947 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -59.99 -27.81 67.17 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.52 1.137 . . . . 61.43 109.301 179.973 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 1.2 pt-20 -66.13 -33.93 76.9 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.519 1.137 . . . . 74.04 110.314 -179.997 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -77.91 -31.69 51.29 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.453 1.096 . . . . 73.41 109.323 -179.966 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 6.1 t0 -66.27 -53.75 33.1 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.467 1.104 . . . . 50.31 109.316 179.941 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 1.3 pttp -59.92 -37.13 78.6 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.467 1.104 . . . . 71.24 109.273 -179.995 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 30' ' ' TRP . . . . . 0.681 ' O ' HD23 ' A' ' 33' ' ' LEU . 85.9 t90 -61.37 -64.67 0.87 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.514 1.133 . . . . 71.31 107.984 -179.934 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.21 -28.13 38.85 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.476 1.11 . . . . 60.31 109.305 -179.984 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 1.7 t -52.21 -32.14 35.19 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.54 1.15 . . . . 64.55 109.976 179.977 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 33' ' ' LEU . . . . . 0.681 HD23 ' O ' ' A' ' 30' ' ' TRP . 3.7 pp -52.67 -37.33 58.6 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.504 1.128 . . . . 72.21 109.296 179.975 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 72.9 m95 -68.31 -34.33 75.95 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.446 1.091 . . . . 74.5 108.071 179.984 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 4.5 m-80 . . . . . 0 C--N 1.326 -0.424 0 O-C-N 124.459 1.1 . . . . 53.13 109.25 -179.978 . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.989 0 N-CA-C 111.025 -0.83 . . . . 73.33 111.025 . . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 5.7 tp -72.28 140.71 17.58 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.428 0 O-C-N 124.476 0.751 . . . . 53.11 109.285 179.942 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 61.15 23.57 62.08 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.505 1.128 . . . . 74.24 110.996 179.954 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -67.14 -31.01 71.16 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.47 0.747 . . . . 73.12 109.328 179.995 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 9.2 m-85 -50.09 -41.12 47.6 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.565 1.165 . . . . 72.25 111.006 179.973 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -55.04 -43.5 83.1 Favored Glycine 0 CA--C 1.529 0.943 0 O-C-N 124.461 1.101 . . . . 64.0 111.02 179.984 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.687 HD13 ' O ' ' A' ' 7' ' ' LEU . 1.5 tm? -54.17 -38.35 65.47 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.457 0.74 . . . . 70.24 109.318 180.0 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 8' ' ' LEU . . . . . 0.42 HD12 ' HA ' ' A' ' 8' ' ' LEU . 15.2 tp -64.68 -26.3 68.32 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.468 1.105 . . . . 74.12 109.32 179.953 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -73.07 -42.43 44.08 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.497 1.123 . . . . 52.54 110.936 -179.931 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 1.0 OUTLIER -68.52 -37.01 79.66 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.539 0.788 . . . . 61.34 111.019 179.969 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 25.2 tp -58.21 -39.56 79.35 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.602 1.189 . . . . 64.33 109.319 179.995 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -75.11 -23.43 57.92 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.481 1.113 . . . . 72.52 109.296 -179.982 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -71.17 -26.95 63.2 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.552 1.157 . . . . 75.14 109.293 179.974 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -78.47 -25.68 60.63 Favored Glycine 0 CA--C 1.529 0.923 0 O-C-N 124.506 1.129 . . . . 55.31 111.0 179.979 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 20.2 m -56.93 -35.24 68.82 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.447 0.734 . . . . 72.32 110.047 -179.95 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 16' ' ' LYS . . . . . 0.431 ' CD ' ' N ' ' A' ' 16' ' ' LYS . 3.6 mptt -74.94 -46.58 34.73 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.428 1.08 . . . . 62.55 109.325 179.929 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.324 -0.5 0 O-C-N 124.457 1.098 . . . . 74.22 109.321 -179.999 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 3.1 mtpp . . . . . 0 N--CA 1.454 -0.253 0 N-CA-C 109.282 -0.636 . . . . 72.3 109.282 . . . . . . . . . 0 0 . 1 . 013 nuclear build full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -131.24 131.14 43.71 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.527 1.142 . . . . 74.14 109.247 -179.965 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 2.6 mt-10 -49.89 -45.79 51.12 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.468 1.105 . . . . 70.32 110.294 179.952 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 49.2 mt-30 -56.73 -50.5 72.05 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.537 1.148 . . . . 60.1 110.316 -179.98 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 6.0 mt-10 -53.87 -33.29 55.97 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.511 1.132 . . . . 64.15 110.26 -179.964 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 4.0 mp -74.04 -39.57 63.44 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.54 1.15 . . . . 71.12 109.323 -179.987 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -54.02 -31.09 50.15 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.493 1.121 . . . . 74.35 109.254 -179.986 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 1.9 mt-10 -62.9 -41.6 99.49 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.545 1.153 . . . . 74.24 110.317 -179.999 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -65.3 -30.26 71.1 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.49 1.119 . . . . 71.52 109.344 179.959 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 6.8 t70 -68.38 -38.5 81.43 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.51 1.132 . . . . 71.44 109.304 -179.967 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 24.6 mmtt -75.42 -30.3 60.02 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.432 1.083 . . . . 74.31 109.278 -179.99 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 30' ' ' TRP . . . . . 0.677 ' O ' HD23 ' A' ' 33' ' ' LEU . 86.0 t90 -69.81 -64.79 0.82 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.502 1.126 . . . . 74.3 108.009 179.943 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.16 -28.06 37.8 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.491 1.12 . . . . 60.15 109.324 -179.992 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -52.25 -32.14 35.67 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.441 1.088 . . . . 72.15 110.042 179.978 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 33' ' ' LEU . . . . . 0.677 HD23 ' O ' ' A' ' 30' ' ' TRP . 3.8 pp -52.71 -39.93 62.49 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.515 1.134 . . . . 72.42 109.287 -179.993 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 45.4 m95 -59.54 -48.97 79.6 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.496 1.123 . . . . 72.45 107.982 179.965 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.501 1.126 . . . . 71.04 109.307 -179.969 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.946 0 N-CA-C 111.003 -0.839 . . . . 30.11 111.003 . . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 2' ' ' ILE . . . . . 0.4 HD13 ' HA ' ' A' ' 2' ' ' ILE . 28.1 mm -81.73 109.17 15.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.403 0.707 . . . . 63.54 109.237 -179.995 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 146.13 -32.08 1.55 Allowed Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.47 1.107 . . . . 42.11 110.998 179.944 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -72.38 -53.57 11.91 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.48 0.753 . . . . 54.34 109.276 -179.952 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 7.1 t80 -55.42 -36.67 66.71 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.488 1.117 . . . . 74.13 110.983 179.971 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -51.79 -28.59 23.84 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.517 1.136 . . . . 43.24 111.013 179.976 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -57.35 -39.83 76.78 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.477 0.751 . . . . 73.2 109.319 179.966 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 21.4 tp -66.03 -27.38 68.06 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.445 1.091 . . . . 72.2 109.258 -179.974 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -74.13 -27.46 66.25 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.509 1.131 . . . . 73.23 110.952 -179.94 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 10' ' ' PHE . . . . . 0.572 ' CD1' ' C ' ' A' ' 10' ' ' PHE . 0.0 OUTLIER -85.67 -33.2 21.62 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.554 0.796 . . . . 63.14 110.973 -179.974 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 33.3 tp -56.82 -43.3 80.89 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.5 1.125 . . . . 61.31 109.346 179.992 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -59.08 -40.82 86.45 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.489 1.118 . . . . 75.11 109.276 -179.998 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -61.93 -24.75 67.17 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.461 1.101 . . . . 73.01 109.31 -179.961 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -60.66 -18.42 52.14 Favored Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.508 1.13 . . . . 64.25 111.013 179.942 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 8.6 t -66.15 -31.35 72.14 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.452 0.736 . . . . 73.13 110.016 180.0 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -74.42 -50.29 19.08 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.533 1.146 . . . . 72.3 109.264 -179.986 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 20.0 mttt . . . . . 0 C--N 1.324 -0.519 0 O-C-N 124.55 1.156 . . . . 52.35 109.325 179.986 . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 014 nuclear build full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 109.324 -0.621 . . . . 53.44 109.324 . . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 17.8 m120 -144.43 120.86 10.99 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.555 1.16 . . . . 71.22 109.274 179.985 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -65.43 -44.29 87.8 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.588 1.18 . . . . 71.32 110.306 179.962 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 2.4 mt-30 -54.71 -53.01 60.53 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.497 1.123 . . . . 64.45 110.286 -179.976 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -58.88 -33.01 70.02 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.573 1.171 . . . . 73.24 110.267 -179.957 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -70.38 -34.83 73.05 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.529 1.143 . . . . 71.32 109.257 -179.961 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 25' ' ' LEU . . . . . 0.5 HD12 ' HA ' ' A' ' 25' ' ' LEU . 6.0 tp -55.37 -37.71 67.9 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.454 1.096 . . . . 61.23 109.33 179.985 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 7.3 mm-40 -73.65 -52.98 11.5 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.538 1.149 . . . . 73.1 110.266 -179.958 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 27' ' ' LEU . . . . . 0.687 HD13 ' O ' ' A' ' 27' ' ' LEU . 0.3 OUTLIER -51.82 -31.58 28.06 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.5 1.125 . . . . 61.35 109.313 -179.979 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 1.1 t70 -62.87 -47.86 81.5 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.51 1.131 . . . . 64.14 109.271 -179.945 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 2.5 mmtm -59.18 -32.15 69.65 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.448 1.092 . . . . 73.55 109.327 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 30' ' ' TRP . . . . . 0.684 ' O ' HD23 ' A' ' 33' ' ' LEU . 85.8 t90 -65.99 -64.76 0.79 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.534 1.146 . . . . 73.42 107.96 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.14 -28.09 37.67 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.449 1.093 . . . . 45.42 109.329 179.988 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -52.16 -32.26 35.01 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.5 1.125 . . . . 74.24 110.04 179.955 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 33' ' ' LEU . . . . . 0.684 HD23 ' O ' ' A' ' 30' ' ' TRP . 3.8 pp -52.71 -43.07 65.39 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.494 1.121 . . . . 62.24 109.301 -179.96 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 49.9 m95 -58.51 -42.98 88.93 Favored 'General case' 0 C--N 1.325 -0.484 0 N-CA-C 108.014 -1.106 . . . . 75.03 108.014 179.96 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 1.3 p-10 . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.552 1.157 . . . . 54.21 109.292 179.999 . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.981 0 N-CA-C 110.984 -0.846 . . . . 54.33 110.984 . . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 1.1 tt -66.22 158.13 5.24 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.477 0.751 . . . . 72.41 109.306 -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 119.49 64.47 0.28 Allowed Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.531 1.144 . . . . 51.24 110.964 179.966 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -78.0 -12.95 60.03 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.508 0.77 . . . . 71.21 109.314 179.962 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 67.6 m-85 -50.0 -39.23 40.55 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.554 1.159 . . . . 73.32 110.978 179.971 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -73.97 -29.13 63.33 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.429 1.081 . . . . 63.01 110.97 -179.958 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.596 HD13 ' O ' ' A' ' 7' ' ' LEU . 0.6 OUTLIER -70.85 -26.87 63.46 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.536 0.786 . . . . 73.2 109.286 179.996 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -71.96 -27.75 62.99 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.478 1.111 . . . . 74.41 109.307 -179.991 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -81.07 -40.74 11.1 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.463 1.102 . . . . 40.44 111.004 -179.965 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.9 OUTLIER -72.09 -34.11 68.41 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.518 0.775 . . . . 74.23 111.022 179.993 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 7.2 tt -71.8 -43.27 65.95 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.468 1.105 . . . . 63.42 109.361 179.975 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -65.12 -27.49 68.77 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.378 1.049 . . . . 61.3 109.276 179.928 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -64.76 -43.51 93.05 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.503 1.127 . . . . 55.15 109.339 -179.981 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -64.31 -27.76 72.06 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.501 1.126 . . . . 74.2 111.068 179.928 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 7.3 t -64.42 -24.33 67.59 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.549 0.793 . . . . 71.15 109.978 -179.985 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 14.6 mmtm -49.23 -56.36 9.59 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.485 1.115 . . . . 63.11 109.302 179.946 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 14.8 mmtt . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.497 1.123 . . . . 73.42 109.246 -179.986 . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 015 nuclear build full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.452 -0.332 0 N-CA-C 109.343 -0.614 . . . . 61.4 109.343 . . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -148.39 155.75 41.63 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.544 1.153 . . . . 74.3 109.287 -179.976 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 8.2 mt-10 -69.83 -46.72 65.01 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.568 1.168 . . . . 73.24 110.269 -179.989 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 10.2 tt0 -56.42 -55.25 35.97 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.47 1.106 . . . . 72.34 110.289 -179.939 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 32.6 mt-10 -53.68 -31.87 49.47 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.462 1.101 . . . . 64.12 110.347 179.943 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -69.11 -33.03 72.83 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.469 1.106 . . . . 64.21 109.276 -179.995 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 25' ' ' LEU . . . . . 0.441 ' O ' HD12 ' A' ' 25' ' ' LEU . 0.1 OUTLIER -62.24 -37.37 85.17 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.527 1.142 . . . . 73.44 109.341 179.953 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 45.3 mm-40 -55.75 -39.38 71.09 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.439 1.087 . . . . 71.54 110.293 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -66.93 -29.33 69.17 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.495 1.122 . . . . 52.42 109.296 -179.969 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 37.8 t0 -63.92 -51.56 63.9 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.578 1.174 . . . . 62.31 109.312 -179.977 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -58.83 -32.05 69.05 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.54 1.15 . . . . 74.23 109.33 179.962 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 30' ' ' TRP . . . . . 0.673 ' O ' HD23 ' A' ' 33' ' ' LEU . 85.8 t90 -66.33 -64.78 0.78 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.464 1.102 . . . . 72.35 108.039 179.982 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.2 -28.0 37.99 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.542 1.151 . . . . 40.24 109.328 179.996 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -52.31 -32.17 36.53 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.562 1.164 . . . . 73.52 109.975 -179.991 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 33' ' ' LEU . . . . . 0.673 HD23 ' O ' ' A' ' 30' ' ' TRP . 3.7 pp -52.62 -39.48 61.75 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.505 1.128 . . . . 74.44 109.349 179.974 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 38.1 m95 -58.39 -43.46 88.53 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.541 1.151 . . . . 75.2 107.971 -179.967 . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.501 1.125 . . . . 73.23 109.276 -179.976 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.003 0 N-CA-C 111.048 -0.821 . . . . 62.33 111.048 . . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 4.0 mt -77.73 146.37 8.48 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.485 0.756 . . . . 73.24 109.251 179.98 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -75.76 73.77 1.64 Allowed Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.533 1.146 . . . . 62.55 110.991 179.984 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -78.49 -26.47 46.0 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.545 0.791 . . . . 74.22 109.237 -179.936 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 26.9 p90 -63.81 -30.78 71.84 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.536 1.147 . . . . 73.41 111.079 179.97 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -68.55 -35.12 80.51 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.522 1.139 . . . . 34.31 110.971 -179.955 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 2.6 tp -64.7 -48.47 74.58 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.416 0.715 . . . . 75.13 109.305 179.964 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 8' ' ' LEU . . . . . 0.421 HD22 ' HA ' ' A' ' 8' ' ' LEU . 0.2 OUTLIER -56.7 -26.99 58.08 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.485 1.116 . . . . 74.41 109.285 -179.971 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -71.35 -28.12 70.38 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.445 1.09 . . . . 34.42 110.999 -179.974 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 10' ' ' PHE . . . . . 0.429 ' CD2' ' C ' ' A' ' 10' ' ' PHE . 0.0 OUTLIER -85.67 -35.87 20.63 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.518 0.775 . . . . 62.31 111.068 179.913 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 2.5 tp -54.54 -36.4 64.25 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.549 1.156 . . . . 75.51 109.345 179.967 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -62.71 -45.63 91.88 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.515 1.134 . . . . 74.52 109.293 179.996 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -62.31 -24.11 67.13 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.495 1.122 . . . . 63.1 109.321 179.958 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -71.3 -28.48 69.84 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.425 1.078 . . . . 35.25 110.98 179.999 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 37.3 m -44.9 -40.0 5.92 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.527 0.781 . . . . 61.54 109.993 -179.993 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -72.88 -42.61 63.43 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.483 1.115 . . . . 73.21 109.285 179.977 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 13.5 mttm . . . . . 0 C--N 1.324 -0.526 0 O-C-N 124.566 1.166 . . . . 55.3 109.337 179.965 . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 2.2 mtmm . . . . . 0 N--CA 1.454 -0.242 0 N-CA-C 109.307 -0.627 . . . . 72.13 109.307 . . . . . . . . . 0 0 . 1 . 016 nuclear build full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 1.5 m-20 -139.8 140.59 36.68 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.496 1.123 . . . . 70.14 109.297 -179.983 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 1.5 mm-40 -61.84 -50.95 70.23 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.576 1.173 . . . . 65.0 110.303 -179.998 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 3.0 tt0 -54.75 -48.14 72.97 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.495 1.122 . . . . 74.12 110.313 179.968 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -63.33 -30.82 71.89 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.569 1.168 . . . . 74.54 110.333 179.957 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 1.4 tt -74.3 -32.0 62.7 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.447 1.092 . . . . 72.34 109.288 -179.956 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -64.91 -39.2 93.16 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.467 1.104 . . . . 72.43 109.323 179.949 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 19.9 mm-40 -55.28 -33.1 62.93 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.424 1.077 . . . . 75.23 110.352 179.987 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -80.72 -29.72 36.35 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.446 1.091 . . . . 75.11 109.268 179.989 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 21.4 t0 -65.41 -52.99 49.56 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.537 1.148 . . . . 64.41 109.319 179.99 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -58.41 -36.25 73.3 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.486 1.116 . . . . 72.34 109.302 -179.965 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 30' ' ' TRP . . . . . 0.69 ' O ' HD23 ' A' ' 33' ' ' LEU . 85.8 t90 -61.87 -64.71 0.85 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.486 1.116 . . . . 75.4 108.056 179.93 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.27 -28.01 38.85 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.425 1.078 . . . . 71.13 109.315 -179.983 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 1.5 t -52.28 -32.08 35.75 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.507 1.13 . . . . 72.54 110.017 179.986 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 33' ' ' LEU . . . . . 0.69 HD23 ' O ' ' A' ' 30' ' ' TRP . 3.8 pp -52.8 -36.0 57.73 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.514 1.134 . . . . 73.24 109.306 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 70.9 m95 -66.3 -46.69 76.06 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.599 1.187 . . . . 75.04 108.001 179.951 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.326 -0.45 0 O-C-N 124.466 1.104 . . . . 62.21 109.249 -179.934 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.949 0 N-CA-C 111.077 -0.809 . . . . 73.14 111.077 . . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 1.1 mp -94.27 -20.46 6.18 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.405 0 O-C-N 124.456 0.739 . . . . 63.43 109.285 -179.944 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -167.67 173.36 42.68 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.525 1.141 . . . . 61.25 110.972 -179.949 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 4' ' ' ALA . . . . . 0.498 ' O ' HD22 ' A' ' 8' ' ' LEU . . . -80.71 -20.02 43.81 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.439 0.729 . . . . 73.12 109.279 179.982 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 99.1 m-85 -54.28 -32.92 57.51 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.483 1.114 . . . . 75.53 110.993 179.97 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -56.64 -35.31 66.61 Favored Glycine 0 CA--C 1.531 1.059 0 O-C-N 124.488 1.117 . . . . 74.11 111.013 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.501 ' HA ' HD22 ' A' ' 7' ' ' LEU . 0.2 OUTLIER -72.08 -41.55 67.22 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.469 0.746 . . . . 64.44 109.318 179.932 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 8' ' ' LEU . . . . . 0.498 HD22 ' O ' ' A' ' 4' ' ' ALA . 1.3 mm? -70.98 -25.6 62.78 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.581 1.176 . . . . 65.03 109.288 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -88.03 -17.9 56.92 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.524 1.14 . . . . 75.23 110.94 -179.917 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 10' ' ' PHE . . . . . 0.501 ' O ' ' HB3' ' A' ' 13' ' ' ALA . 0.4 OUTLIER -83.69 -35.56 24.4 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.522 0.777 . . . . 72.05 111.044 179.989 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.692 ' C ' HD13 ' A' ' 11' ' ' LEU . 2.3 tm? -61.59 -47.31 86.08 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.479 1.112 . . . . 74.11 109.261 -179.992 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -53.88 -27.18 28.69 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.496 1.123 . . . . 53.53 109.355 179.954 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 13' ' ' ALA . . . . . 0.501 ' HB3' ' O ' ' A' ' 10' ' ' PHE . . . -74.02 -36.14 64.41 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.469 1.106 . . . . 74.32 109.312 -179.957 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -65.02 -24.38 70.18 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.427 1.079 . . . . 71.33 110.965 -179.976 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 12.5 m -43.85 -35.18 1.84 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.493 0.76 . . . . 74.34 110.025 -179.976 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 16' ' ' LYS . . . . . 0.412 ' HD2' ' N ' ' A' ' 16' ' ' LYS . 0.9 OUTLIER -78.36 -55.4 5.27 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.497 1.123 . . . . 73.04 109.349 179.937 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.488 1.117 . . . . 74.24 109.307 179.968 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 16.7 mmtp . . . . . 0 N--CA 1.453 -0.321 0 N-CA-C 109.287 -0.635 . . . . 75.25 109.287 . . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -143.05 162.9 34.27 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.474 1.109 . . . . 72.01 109.28 -179.977 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 2.9 mt-10 -54.5 -40.0 68.12 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.478 1.111 . . . . 65.1 110.3 -179.979 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 5.6 mt-30 -59.07 -45.84 89.78 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.524 1.14 . . . . 74.32 110.26 -179.975 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -60.44 -32.15 71.1 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.447 1.092 . . . . 74.32 110.351 179.961 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -74.75 -37.48 62.48 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.428 1.08 . . . . 74.35 109.316 179.99 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 6.4 mp -61.32 -50.93 70.95 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.462 1.101 . . . . 70.44 109.301 179.967 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 14.1 mt-10 -60.28 -47.78 84.55 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.453 1.095 . . . . 71.33 110.331 179.98 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 27' ' ' LEU . . . . . 0.572 HD13 ' O ' ' A' ' 27' ' ' LEU . 0.2 OUTLIER -55.54 -38.52 69.38 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.47 1.106 . . . . 75.13 109.327 179.969 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -62.9 -45.73 91.13 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.464 1.103 . . . . 71.32 109.314 -179.977 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 6.4 mttt -63.54 -30.07 71.24 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.482 1.113 . . . . 74.51 109.343 179.957 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 30' ' ' TRP . . . . . 0.672 ' O ' HD23 ' A' ' 33' ' ' LEU . 85.9 t90 -66.24 -64.76 0.79 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.497 1.123 . . . . 61.43 108.018 179.986 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.11 -28.21 38.04 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.492 1.12 . . . . 73.21 109.304 179.97 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -52.21 -32.07 34.83 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.5 1.125 . . . . 73.34 110.006 -179.952 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 33' ' ' LEU . . . . . 0.672 HD23 ' O ' ' A' ' 30' ' ' TRP . 3.8 pp -52.78 -36.91 58.88 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.468 1.105 . . . . 72.31 109.246 179.993 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 59.4 m95 -66.79 -46.54 74.93 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.565 1.165 . . . . 74.22 108.001 179.99 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 3.5 p30 . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.527 1.142 . . . . 73.21 109.383 179.964 . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.05 0 N-CA-C 111.001 -0.84 . . . . 75.3 111.001 . . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 1.2 mt -88.19 -29.62 5.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.513 0.773 . . . . 62.42 109.275 179.957 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -91.95 99.84 2.6 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.496 1.123 . . . . 73.35 110.965 179.989 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -80.66 -6.93 59.07 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.524 0.779 . . . . 73.34 109.33 179.947 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 5' ' ' PHE . . . . . 0.489 ' CD1' ' N ' ' A' ' 6' ' ' GLY . 21.3 p90 -76.22 -36.9 58.34 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.549 1.156 . . . . 62.42 111.0 -179.972 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 6' ' ' GLY . . . . . 0.489 ' N ' ' CD1' ' A' ' 5' ' ' PHE . . . -76.19 -28.27 60.5 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.455 1.097 . . . . 71.24 110.942 -179.986 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -65.92 -45.04 83.36 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.573 0.808 . . . . 73.45 109.274 -179.935 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 8' ' ' LEU . . . . . 0.448 ' HA ' HD13 ' A' ' 8' ' ' LEU . 0.0 OUTLIER -59.97 -48.35 82.06 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.498 1.124 . . . . 73.2 109.323 179.955 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -57.28 -46.04 92.14 Favored Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.468 1.105 . . . . 72.22 110.964 -179.964 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 10' ' ' PHE . . . . . 0.45 ' CD1' ' O ' ' A' ' 10' ' ' PHE . 0.8 OUTLIER -68.48 -28.47 67.06 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.482 0.754 . . . . 72.11 111.039 179.978 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 2.5 tm? -65.0 -41.17 95.63 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.482 1.114 . . . . 70.21 109.292 179.985 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -65.59 -51.72 57.59 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.554 1.159 . . . . 65.53 109.309 -179.991 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -66.4 -25.63 66.86 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.541 1.151 . . . . 71.51 109.326 179.969 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -82.3 -21.92 59.72 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.476 1.11 . . . . 63.03 111.022 -179.97 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 3.1 t -57.19 -20.6 27.7 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.488 0.758 . . . . 75.13 109.994 179.988 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -78.98 -33.97 44.62 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.442 1.088 . . . . 74.42 109.349 179.961 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 17' ' ' LYS . . . . . 0.432 ' CG ' ' N6 ' ' A' ' 18' ' ' ACA . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.518 1.136 . . . . 74.01 109.298 179.948 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 18' ' ' ACA . . . . . 0.432 ' N6 ' ' CG ' ' A' ' 17' ' ' LYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.325 0 N-CA-C 109.286 -0.635 . . . . 72.13 109.286 . . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 4.2 m120 -143.73 165.07 28.69 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.483 1.114 . . . . 71.13 109.269 -179.965 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 4.9 mt-10 -50.27 -43.8 53.44 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.574 1.172 . . . . 63.33 110.327 179.955 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 35.9 tt0 -54.14 -46.83 72.33 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.493 1.121 . . . . 73.45 110.288 -179.985 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 12.6 mm-40 -61.2 -31.41 71.17 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.567 1.167 . . . . 64.54 110.332 179.941 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -71.04 -40.18 71.84 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.478 1.112 . . . . 75.14 109.287 -179.98 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -57.15 -43.54 82.58 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.441 1.088 . . . . 60.54 109.273 -179.965 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 1.3 mm-40 -57.81 -32.16 67.29 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.493 1.12 . . . . 74.05 110.305 179.98 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -62.74 -43.76 97.97 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.548 1.155 . . . . 65.31 109.267 -179.979 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 19.1 t70 -55.07 -38.94 68.68 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.476 1.11 . . . . 64.05 109.336 179.97 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 8.5 mttt -69.92 -30.11 67.44 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.573 1.171 . . . . 75.51 109.325 179.993 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 30' ' ' TRP . . . . . 0.689 ' O ' HD23 ' A' ' 33' ' ' LEU . 85.9 t90 -70.66 -64.71 0.85 Allowed 'General case' 0 C--N 1.326 -0.446 0 N-CA-C 107.929 -1.137 . . . . 73.33 107.929 -179.93 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.1 -28.13 37.43 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.572 1.17 . . . . 74.21 109.336 179.946 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -52.16 -32.16 34.64 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.49 1.118 . . . . 75.44 110.054 179.939 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 33' ' ' LEU . . . . . 0.689 HD23 ' O ' ' A' ' 30' ' ' TRP . 3.8 pp -52.72 -40.51 63.09 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.503 1.127 . . . . 74.32 109.378 -179.994 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 75.8 m95 -65.9 -49.46 67.97 Favored 'General case' 0 C--N 1.326 -0.43 0 N-CA-C 107.977 -1.12 . . . . 74.14 107.977 -179.99 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.463 1.102 . . . . 54.41 109.332 179.981 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.978 0 N-CA-C 110.987 -0.845 . . . . 53.45 110.987 . . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 9.8 mm -100.4 121.78 51.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.506 0.768 . . . . 72.35 109.312 179.939 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -167.7 42.91 0.24 Allowed Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.576 1.173 . . . . 23.34 111.024 179.996 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -75.62 -3.99 37.55 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.474 0.749 . . . . 75.31 109.364 179.946 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 6.5 m-85 -68.35 -14.85 63.29 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.398 1.061 . . . . 75.41 110.97 -179.982 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -77.44 -43.96 14.35 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.589 1.181 . . . . 60.02 110.999 -179.966 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 7' ' ' LEU . . . . . 0.434 HD22 ' HA ' ' A' ' 7' ' ' LEU . 0.2 OUTLIER -58.59 -42.1 87.29 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.478 0.752 . . . . 61.24 109.295 179.99 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -59.2 -23.22 62.08 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.489 1.118 . . . . 72.03 109.307 179.991 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -84.25 -36.84 11.89 Favored Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.524 1.14 . . . . 53.44 110.998 -179.949 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 10' ' ' PHE . . . . . 0.486 ' O ' ' HB3' ' A' ' 13' ' ' ALA . 2.3 t80 -69.19 -25.69 64.46 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.476 0.75 . . . . 60.51 110.979 -179.992 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.483 ' C ' HD13 ' A' ' 11' ' ' LEU . 2.0 tm? -71.5 -48.14 50.9 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.49 1.119 . . . . 75.22 109.299 -179.95 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -65.88 -19.44 65.88 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.59 1.181 . . . . 44.04 109.274 179.997 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 13' ' ' ALA . . . . . 0.486 ' HB3' ' O ' ' A' ' 10' ' ' PHE . . . -62.12 -45.79 91.92 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.554 1.159 . . . . 53.41 109.252 -179.941 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -61.58 -23.58 63.02 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.563 1.164 . . . . 50.54 110.998 -179.956 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 4.0 p -74.55 -28.33 60.91 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.462 0.742 . . . . 71.42 110.026 179.975 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 8.6 mmmt -57.43 -28.35 63.23 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.507 1.13 . . . . 61.0 109.302 179.97 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.491 1.119 . . . . 73.41 109.276 -179.985 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 3.5 pttm . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 109.307 -0.627 . . . . 74.15 109.307 . . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 76.9 m-20 -156.06 125.58 6.29 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.456 1.097 . . . . 74.24 109.277 179.986 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 2.3 mm-40 -69.5 -44.25 71.47 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.518 1.136 . . . . 70.45 110.336 179.968 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -51.0 -52.83 38.82 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.491 1.119 . . . . 73.01 110.305 179.978 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -54.92 -32.15 60.94 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.481 1.113 . . . . 72.14 110.335 179.971 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -72.93 -44.51 61.11 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.569 1.168 . . . . 64.4 109.229 -179.984 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 2.8 mp -55.88 -32.59 63.82 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.514 1.133 . . . . 71.01 109.287 -179.949 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 3.3 mm-40 -67.01 -38.85 86.69 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.479 1.112 . . . . 61.23 110.248 -179.957 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -52.63 -36.9 57.42 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.483 1.114 . . . . 73.11 109.3 179.998 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 64.0 t0 -60.86 -33.75 73.55 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.534 1.146 . . . . 74.14 109.292 -179.969 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 6.2 mttt -75.61 -29.78 59.35 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.521 1.138 . . . . 64.04 109.281 -179.953 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 30' ' ' TRP . . . . . 0.675 ' O ' HD23 ' A' ' 33' ' ' LEU . 85.9 t90 -69.56 -64.65 0.84 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.494 1.121 . . . . 74.32 107.995 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.26 -28.02 38.78 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.555 1.159 . . . . 33.11 109.291 -179.971 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -52.25 -32.17 35.74 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.543 1.152 . . . . 62.41 110.03 179.938 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 33' ' ' LEU . . . . . 0.675 HD23 ' O ' ' A' ' 30' ' ' TRP . 3.7 pp -52.65 -44.04 65.9 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.486 1.116 . . . . 72.24 109.344 179.937 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 37.0 m95 -52.16 -46.06 65.31 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.542 1.151 . . . . 72.15 107.999 179.984 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 22.5 m-80 . . . . . 0 C--N 1.324 -0.506 0 O-C-N 124.541 1.151 . . . . 71.22 109.302 179.975 . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.013 0 N-CA-C 111.024 -0.83 . . . . 72.55 111.024 . . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 3.7 mp -77.51 -35.09 21.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.496 0.762 . . . . 50.44 109.284 -179.978 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 57.24 69.21 1.34 Allowed Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.544 1.152 . . . . 70.41 111.039 -179.978 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -84.56 -11.85 55.26 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.481 0.753 . . . . 75.22 109.291 -179.938 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 1.8 m-30 -50.98 -63.62 1.07 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.558 1.161 . . . . 74.54 111.045 179.927 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -54.55 -32.11 52.91 Favored Glycine 0 CA--C 1.529 0.969 0 O-C-N 124.558 1.161 . . . . 53.43 110.991 -179.958 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -66.51 -26.94 67.4 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.462 0.742 . . . . 74.51 109.263 -180.0 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -60.42 -43.97 96.22 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.468 1.105 . . . . 73.51 109.282 179.96 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -77.78 -42.88 15.88 Favored Glycine 0 CA--C 1.529 0.936 0 O-C-N 124.49 1.118 . . . . 71.51 111.011 179.983 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 25.6 t80 -66.55 -21.2 66.15 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.466 0.745 . . . . 75.32 111.002 -179.986 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 1.1 tp -62.45 -43.98 97.52 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.515 1.134 . . . . 65.42 109.268 179.994 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -57.99 -47.26 83.53 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.451 1.094 . . . . 74.35 109.333 -179.97 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -70.07 -27.13 64.38 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.488 1.117 . . . . 71.42 109.425 179.915 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -75.81 -24.26 70.15 Favored Glycine 0 CA--C 1.529 0.958 0 O-C-N 124.481 1.113 . . . . 33.03 111.032 179.967 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 93.3 p -77.16 -21.45 54.04 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.439 0.729 . . . . 52.21 109.997 179.98 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 11.1 mmtt -70.4 -28.73 65.3 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.485 1.116 . . . . 73.21 109.229 -179.906 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 18.1 mttt . . . . . 0 C--N 1.324 -0.52 0 O-C-N 124.529 1.143 . . . . 51.04 109.34 179.981 . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 19' ' ' LYS . . . . . 0.4 ' O ' ' CG ' ' A' ' 20' ' ' ASN . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.278 0 N-CA-C 109.309 -0.626 . . . . 72.41 109.309 . . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 20' ' ' ASN . . . . . 0.4 ' CG ' ' O ' ' A' ' 19' ' ' LYS . 7.4 m120 -173.43 123.46 0.38 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.505 1.128 . . . . 71.53 109.312 -179.968 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 8.8 mp0 -66.85 -38.25 86.02 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.546 1.154 . . . . 71.41 110.312 179.968 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 8.4 tm0? -62.93 -45.77 90.92 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.487 1.117 . . . . 73.31 110.259 -179.932 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 15.4 mm-40 -56.75 -33.27 66.41 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.49 1.119 . . . . 65.01 110.298 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -74.4 -33.56 63.05 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.491 1.119 . . . . 73.34 109.377 179.913 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 1.6 tp -60.58 -30.04 69.55 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.547 1.154 . . . . 75.12 109.252 -179.98 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 2.1 pt-20 -69.88 -34.89 74.16 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.456 1.097 . . . . 75.51 110.304 -179.959 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -77.82 -28.86 50.4 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.506 1.129 . . . . 75.21 109.294 179.954 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 6.8 t70 -66.52 -53.61 33.06 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.576 1.173 . . . . 71.15 109.307 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 14.9 ptpt -58.09 -36.13 72.42 Favored 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.493 1.121 . . . . 75.22 109.307 -179.922 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 30' ' ' TRP . . . . . 0.676 ' O ' HD23 ' A' ' 33' ' ' LEU . 85.9 t90 -63.71 -64.69 0.83 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.504 1.127 . . . . 74.04 107.969 -179.991 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -53.47 -28.07 28.62 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.574 1.171 . . . . 70.31 109.328 179.968 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 1.1 p -52.3 -33.44 42.34 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.468 1.105 . . . . 71.31 110.007 -179.998 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 33' ' ' LEU . . . . . 0.676 HD23 ' O ' ' A' ' 30' ' ' TRP . 3.6 pp -52.66 -35.55 55.28 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.466 1.104 . . . . 74.11 109.313 179.952 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 70.6 m95 -70.04 -54.65 12.21 Favored 'General case' 0 C--N 1.325 -0.46 0 N-CA-C 108.023 -1.102 . . . . 70.25 108.023 179.977 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 46.9 m-80 . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.466 1.103 . . . . 73.3 109.29 -179.957 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 7.6 m-85 . . . . . 0 N--CA 1.453 -0.324 0 CA-C-O 120.53 0.205 . . . . 63.520000000000003 111.034 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -83.57 -31.28 27.69 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.465 1.103 . . . . 64.109999999999999 110.966 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -76.9 -24.6 52.51 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.48 0.753 . . . . 63.210000000000001 109.308 179.964 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 4.9 mp -58.69 -49.95 75.68 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.483 1.115 . . . . 53.240000000000002 109.326 179.988 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -60.4 -42.69 99.04 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.5 1.125 . . . . 62.439999999999998 111.048 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -65.25 -29.16 69.92 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.446 0.733 . . . . 74.140000000000001 111.002 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 9.0 tp -69.38 -38.71 78.14 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.544 1.152 . . . . 53.130000000000003 109.255 179.96 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -67.88 -29.66 68.83 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.504 1.127 . . . . 72.219999999999999 109.328 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.482 1.114 . . . . 73.519999999999996 109.315 179.995 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 110.333 -0.247 . . . . 74.219999999999999 110.333 . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -57.0 -54.98 40.6 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.44 1.088 . . . . 72.140000000000001 110.317 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 86.4 mt-10 -56.87 -29.81 63.28 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.546 1.154 . . . . 71.140000000000001 110.324 179.973 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -75.17 -37.81 61.11 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.509 1.131 . . . . 72.120000000000005 109.268 179.974 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -65.58 -34.7 78.85 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.441 1.088 . . . . 73.209999999999994 109.309 -179.966 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -73.47 -32.31 64.25 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.53 1.144 . . . . 74.0 110.277 179.957 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 27' ' ' LEU . . . . . 0.682 ' O ' HD13 ' A' ' 27' ' ' LEU . 0.4 OUTLIER -72.44 -32.52 66.36 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.539 1.149 . . . . 74.329999999999998 109.333 -179.984 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 3.3 t70 -62.06 -45.08 95.11 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.448 1.092 . . . . 74.400000000000006 109.281 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -61.42 -32.41 72.37 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.408 1.067 . . . . 63.409999999999997 109.333 179.969 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 30' ' ' TRP . . . . . 0.685 ' O ' HD23 ' A' ' 33' ' ' LEU . 86.0 t90 -65.04 -64.71 0.8 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.532 1.145 . . . . 75.540000000000006 107.992 -179.978 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.22 -28.07 38.58 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.531 1.144 . . . . 63.32 109.302 -179.951 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER -52.26 -32.12 35.72 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.565 1.165 . . . . 74.230000000000004 110.037 179.974 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 33' ' ' LEU . . . . . 0.685 HD23 ' O ' ' A' ' 30' ' ' TRP . 3.7 pp -52.72 -42.79 65.19 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.486 1.116 . . . . 61.140000000000001 109.304 179.992 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 74.2 m95 -63.23 -37.92 89.13 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.533 1.146 . . . . 73.239999999999995 108.025 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 45.2 m-80 . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.462 1.101 . . . . 71.349999999999994 109.354 179.925 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 18.3 m-85 . . . . . 0 N--CA 1.453 -0.281 0 CA-C-O 120.485 0.183 . . . . 74.299999999999997 110.952 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -57.28 -33.41 65.34 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.504 1.128 . . . . 72.439999999999998 110.948 -179.979 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -64.15 -28.71 69.95 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.512 0.772 . . . . 75.150000000000006 109.301 -179.955 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 1.8 tp -70.2 -25.87 63.61 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.557 1.16 . . . . 74.439999999999998 109.323 179.926 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -84.04 -23.89 50.51 Favored Glycine 0 CA--C 1.529 0.951 0 O-C-N 124.54 1.15 . . . . 72.109999999999999 111.023 179.97 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -85.71 -31.91 22.2 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.484 0.756 . . . . 74.329999999999998 110.942 -179.902 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -73.66 -34.4 64.92 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.544 1.153 . . . . 74.400000000000006 109.293 179.959 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -75.09 -16.7 60.55 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.427 1.079 . . . . 71.340000000000003 109.362 179.951 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.514 0 O-C-N 124.554 1.159 . . . . 64.120000000000005 109.374 179.961 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 50.8 mt-10 . . . . . 0 N--CA 1.454 -0.26 0 N-CA-C 110.33 -0.248 . . . . 54.219999999999999 110.33 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 16.1 tt0 -63.5 -45.04 92.48 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.503 1.127 . . . . 74.120000000000005 110.313 179.999 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 6.7 mt-10 -65.29 -34.51 78.51 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.468 1.105 . . . . 73.299999999999997 110.257 179.975 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 2.9 tt -72.85 -35.86 67.32 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.481 1.113 . . . . 74.25 109.315 -179.956 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 17.7 tp -64.56 -45.62 86.31 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.456 1.098 . . . . 73.109999999999999 109.295 179.949 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 31.6 mt-10 -61.55 -31.71 71.76 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.516 1.135 . . . . 73.310000000000002 110.28 -179.98 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -80.58 -28.83 37.04 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.472 1.108 . . . . 74.519999999999996 109.307 -179.964 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -66.53 -57.18 7.84 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.49 1.119 . . . . 62.43 109.314 179.979 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -57.31 -37.4 72.41 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.542 1.151 . . . . 63.329999999999998 109.3 179.985 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 30' ' ' TRP . . . . . 0.677 ' O ' HD23 ' A' ' 33' ' ' LEU . 86.0 t90 -61.13 -64.69 0.87 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.548 1.155 . . . . 71.420000000000002 107.99 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.14 -28.12 37.88 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.511 1.132 . . . . 63.439999999999998 109.293 179.975 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 1.7 t -52.3 -32.12 36.22 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.516 1.135 . . . . 73.209999999999994 109.964 -179.921 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 33' ' ' LEU . . . . . 0.677 HD23 ' O ' ' A' ' 30' ' ' TRP . 3.7 pp -52.68 -41.69 64.09 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.523 1.139 . . . . 73.310000000000002 109.38 179.961 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 55.9 m95 -59.96 -44.71 94.25 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.557 1.16 . . . . 64.109999999999999 108.009 179.973 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 35' ' ' ASN . . . . . 0.47 ' N ' ' ND2' ' A' ' 35' ' ' ASN . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.519 0 O-C-N 124.503 1.127 . . . . 75.150000000000006 109.336 179.981 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 0.9 OUTLIER . . . . . 0 N--CA 1.454 -0.265 0 CA-C-O 120.53 0.205 . . . . 74.120000000000005 111.04 . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -70.26 -32.71 68.66 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.565 1.165 . . . . 75.349999999999994 110.989 -179.961 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . 0.51 ' O ' HD13 ' A' ' 7' ' ' LEU . 0.6 OUTLIER -54.55 -40.8 69.05 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.517 0.775 . . . . 63.310000000000002 109.237 -179.961 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 4.1 tp -58.29 -43.51 88.08 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.508 1.13 . . . . 71.519999999999996 109.298 -180.0 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -65.54 -47.82 74.12 Favored Glycine 0 CA--C 1.531 1.085 0 O-C-N 124.497 1.123 . . . . 53.140000000000001 110.988 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . 0.441 ' O ' ' HB3' ' A' ' 13' ' ' ALA . 11.5 t80 -62.57 -31.07 71.82 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.533 0.784 . . . . 72.310000000000002 111.034 -179.973 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -72.45 -35.79 68.37 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.531 1.145 . . . . 74.129999999999995 109.304 179.941 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -66.92 -20.74 65.96 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.489 1.118 . . . . 72.400000000000006 109.259 -179.974 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . 0.441 ' HB3' ' O ' ' A' ' 10' ' ' PHE . . . . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.532 1.145 . . . . 71.030000000000001 109.261 -179.941 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 22.1 mp0 . . . . . 0 N--CA 1.454 -0.265 0 N-CA-C 110.278 -0.267 . . . . 71.519999999999996 110.278 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 1.2 tt0 -61.94 -44.06 97.55 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.479 1.112 . . . . 72.409999999999997 110.252 -179.925 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 27.9 mm-40 -57.07 -30.81 64.61 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.527 1.142 . . . . 73.420000000000002 110.207 -179.981 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 4.1 mm? -72.79 -41.63 64.78 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.522 1.139 . . . . 71.140000000000001 109.316 -179.974 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -60.95 -27.58 68.34 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.442 1.089 . . . . 73.239999999999995 109.303 -179.996 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 26' ' ' GLU . . . . . 0.407 ' HG3' ' N ' ' A' ' 27' ' ' LEU . 0.0 OUTLIER -69.56 -32.05 70.6 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.515 1.134 . . . . 73.200000000000003 110.336 -179.992 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 27' ' ' LEU . . . . . 0.407 ' N ' ' HG3' ' A' ' 26' ' ' GLU . 0.1 OUTLIER -80.18 -29.85 38.73 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.443 1.09 . . . . 63.420000000000002 109.302 179.95 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -67.63 -54.49 19.25 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.463 1.102 . . . . 72.439999999999998 109.253 -179.958 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 7.7 ptmm? -60.8 -36.49 79.17 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.533 1.146 . . . . 71.409999999999997 109.236 -179.917 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 30' ' ' TRP . . . . . 0.669 ' O ' HD23 ' A' ' 33' ' ' LEU . 85.8 t90 -61.71 -64.59 0.89 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.539 1.15 . . . . 71.420000000000002 108.046 -179.964 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.21 -28.08 38.56 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.496 1.123 . . . . 73.120000000000005 109.326 179.948 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 1.7 t -52.21 -32.16 35.3 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.535 1.147 . . . . 75.420000000000002 109.996 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 33' ' ' LEU . . . . . 0.669 HD23 ' O ' ' A' ' 30' ' ' TRP . 3.7 pp -52.69 -35.79 56.03 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.581 1.176 . . . . 63.130000000000003 109.288 -179.99 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 66.5 m95 -70.36 -56.68 6.1 Favored 'General case' 0 C--N 1.326 -0.424 0 N-CA-C 108.065 -1.087 . . . . 72.25 108.065 -179.997 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 1.3 m-80 . . . . . 0 C--N 1.325 -0.461 0 O-C-N 124.451 1.094 . . . . 73.129999999999995 109.32 179.943 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 6.5 m-85 . . . . . 0 N--CA 1.452 -0.335 0 CA-C-O 120.499 0.19 . . . . 60.020000000000003 111.016 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -58.68 -57.92 17.31 Favored Glycine 0 CA--C 1.531 1.068 0 O-C-N 124.513 1.133 . . . . 61.329999999999998 110.981 -179.982 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . 0.428 HD22 ' HA ' ' A' ' 7' ' ' LEU . 0.3 OUTLIER -49.48 -45.83 47.41 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.534 0.785 . . . . 74.409999999999997 109.298 -179.98 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 2.8 mp -54.29 -35.13 62.27 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.497 1.123 . . . . 71.420000000000002 109.289 179.979 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -63.41 -51.71 52.41 Favored Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.486 1.116 . . . . 63.43 111.005 179.985 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 1.9 t80 -64.6 -35.26 80.43 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.518 0.775 . . . . 53.340000000000003 111.011 179.969 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 19.1 tp -73.09 -27.95 62.0 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.473 1.108 . . . . 64.349999999999994 109.329 179.951 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -69.89 -17.35 63.35 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.506 1.129 . . . . 73.519999999999996 109.274 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.46 0 O-C-N 124.508 1.13 . . . . 74.530000000000001 109.264 -179.974 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 1.4 tt0 . . . . . 0 N--CA 1.452 -0.325 0 N-CA-C 110.371 -0.233 . . . . 65.219999999999999 110.371 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 1.1 tp60 -59.32 -51.77 68.51 Favored 'General case' 0 C--N 1.327 -0.412 0 O-C-N 124.506 1.129 . . . . 51.149999999999999 110.297 179.981 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -54.43 -34.72 61.93 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.473 1.108 . . . . 71.519999999999996 110.265 -179.98 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -71.83 -38.98 70.06 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.571 1.169 . . . . 55.329999999999998 109.261 -179.958 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -61.16 -36.71 80.54 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.564 1.165 . . . . 63.039999999999999 109.266 -179.927 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -73.64 -40.6 63.63 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.553 1.158 . . . . 54.530000000000001 110.31 179.951 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 27' ' ' LEU . . . . . 0.418 HD22 ' HA ' ' A' ' 27' ' ' LEU . 0.2 OUTLIER -60.63 -30.24 69.75 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.494 1.121 . . . . 72.540000000000006 109.299 -179.989 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 41.9 t0 -62.46 -47.09 85.54 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.534 1.146 . . . . 72.129999999999995 109.298 179.987 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 7.1 mtpp -64.74 -30.02 71.02 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.5 1.125 . . . . 73.049999999999997 109.345 -179.995 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 30' ' ' TRP . . . . . 0.685 ' O ' HD23 ' A' ' 33' ' ' LEU . 85.6 t90 -66.03 -64.74 0.79 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.472 1.108 . . . . 62.299999999999997 108.06 179.928 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.16 -28.1 38.02 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.504 1.127 . . . . 64.439999999999998 109.305 179.947 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -52.27 -32.15 35.97 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.419 1.074 . . . . 31.350000000000001 109.976 -179.94 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 33' ' ' LEU . . . . . 0.685 HD23 ' O ' ' A' ' 30' ' ' TRP . 3.7 pp -52.7 -36.25 56.96 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.43 1.081 . . . . 53.43 109.247 179.962 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 46.0 m95 -67.65 -51.74 46.34 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.51 1.131 . . . . 54.420000000000002 108.009 -179.986 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.465 1.103 . . . . 74.510000000000005 109.266 -179.936 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 5.1 t80 . . . . . 0 N--CA 1.453 -0.314 0 CA-C-O 120.498 0.19 . . . . 73.099999999999994 111.035 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -84.89 -25.93 39.53 Favored Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.469 1.105 . . . . 71.430000000000007 110.958 -179.986 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -70.58 -31.58 68.64 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.486 0.756 . . . . 73.310000000000002 109.305 179.975 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -67.92 -30.79 70.2 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.121 . . . . 75.209999999999994 109.332 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -73.95 -30.8 60.81 Favored Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.525 1.14 . . . . 71.340000000000003 111.036 179.969 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -85.7 -32.99 21.63 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.458 0.74 . . . . 73.299999999999997 111.006 -179.993 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 2.4 tp -63.97 -38.22 90.27 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.42 1.075 . . . . 75.230000000000004 109.261 179.961 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -61.88 -30.95 71.21 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.492 1.12 . . . . 72.019999999999996 109.315 -179.954 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.478 0 O-C-N 124.536 1.148 . . . . 72.219999999999999 109.317 -179.964 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.454 -0.272 0 N-CA-C 110.309 -0.256 . . . . 74.420000000000002 110.309 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 2.6 tt0 -62.4 -48.59 79.03 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.55 1.156 . . . . 53.140000000000001 110.267 179.995 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -53.84 -30.14 44.09 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.495 1.122 . . . . 71.310000000000002 110.336 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -74.58 -50.21 18.8 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.553 1.158 . . . . 74.239999999999995 109.284 -179.967 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 12.3 tp -55.77 -33.31 64.23 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.481 1.113 . . . . 64.420000000000002 109.329 -179.991 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 13.2 mm-40 -66.25 -35.86 81.5 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.517 1.136 . . . . 73.109999999999999 110.312 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -79.58 -29.38 41.22 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.496 1.123 . . . . 71.439999999999998 109.322 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 2.1 t0 -65.87 -55.64 15.97 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.533 1.146 . . . . 71.409999999999997 109.326 179.981 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -57.65 -36.99 72.59 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.558 1.161 . . . . 63.109999999999999 109.303 179.988 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 30' ' ' TRP . . . . . 0.67 ' O ' HD23 ' A' ' 33' ' ' LEU . 85.9 t90 -61.74 -64.69 0.86 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.523 1.139 . . . . 74.349999999999994 107.988 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.2 -28.03 38.05 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.516 1.135 . . . . 33.329999999999998 109.303 -179.997 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 1.5 t -52.25 -32.18 35.77 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.468 1.105 . . . . 74.319999999999993 110.006 -179.987 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 33' ' ' LEU . . . . . 0.67 HD23 ' O ' ' A' ' 30' ' ' TRP . 3.8 pp -52.73 -44.17 66.2 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.477 1.11 . . . . 74.140000000000001 109.274 -179.975 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 59.1 m95 -55.49 -56.28 22.1 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.591 1.182 . . . . 75.409999999999997 107.962 -179.917 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 2.1 m-80 . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.467 1.104 . . . . 40.210000000000001 109.301 -179.994 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 10.9 m-30 . . . . . 0 N--CA 1.453 -0.306 0 CA-C-O 120.467 0.175 . . . . 72.349999999999994 110.974 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -66.34 -47.73 68.92 Favored Glycine 0 CA--C 1.531 1.054 0 O-C-N 124.534 1.146 . . . . 72.150000000000006 111.0 -179.938 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -66.43 -30.97 71.45 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.515 0.774 . . . . 72.329999999999998 109.297 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 22.5 tp -56.89 -42.43 79.86 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.499 1.125 . . . . 70.310000000000002 109.299 -179.948 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -69.15 -33.36 73.76 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.59 1.182 . . . . 71.099999999999994 111.016 179.965 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.6 OUTLIER -70.76 -31.75 68.66 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.481 0.754 . . . . 60.100000000000001 110.966 179.955 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 3.7 tp -71.58 -41.19 69.31 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.576 1.173 . . . . 62.109999999999999 109.303 -179.942 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -75.85 -23.33 55.68 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.519 1.137 . . . . 60.229999999999997 109.345 179.972 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.421 0 O-C-N 124.494 1.121 . . . . 73.239999999999995 109.362 179.959 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 13.3 mt-10 . . . . . 0 N--CA 1.453 -0.321 0 N-CA-C 110.371 -0.233 . . . . 62.340000000000003 110.371 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 47.5 tt0 -51.48 -47.1 63.29 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.528 1.143 . . . . 54.399999999999999 110.29 179.955 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 5.7 mm-40 -62.6 -31.75 72.63 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.445 1.091 . . . . 74.319999999999993 110.217 -179.91 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -73.02 -32.78 65.33 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.555 1.159 . . . . 73.140000000000001 109.318 -179.959 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 5.7 mp -66.68 -30.39 70.63 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.473 1.108 . . . . 73.400000000000006 109.286 179.986 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -73.4 -38.77 65.49 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.49 1.119 . . . . 65.209999999999994 110.318 179.992 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -65.4 -31.75 73.02 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.499 1.125 . . . . 70.450000000000003 109.29 179.975 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -63.25 -44.74 94.33 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.454 1.096 . . . . 74.150000000000006 109.23 -179.914 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -70.98 -30.01 66.16 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.544 1.152 . . . . 72.319999999999993 109.273 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 30' ' ' TRP . . . . . 0.672 ' O ' HD23 ' A' ' 33' ' ' LEU . 85.9 t90 -64.76 -64.73 0.8 Allowed 'General case' 0 C--N 1.325 -0.481 0 N-CA-C 108.02 -1.104 . . . . 71.439999999999998 108.02 179.983 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.18 -28.02 37.87 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.513 1.133 . . . . 62.509999999999998 109.312 -179.998 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 1.9 t -52.22 -32.22 35.7 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.519 1.137 . . . . 60.43 109.998 179.99 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 33' ' ' LEU . . . . . 0.672 HD23 ' O ' ' A' ' 30' ' ' TRP . 3.7 pp -52.71 -41.91 64.37 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.586 1.179 . . . . 74.109999999999999 109.337 -179.974 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 63.0 m95 -61.98 -52.17 65.09 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.514 1.134 . . . . 75.329999999999998 108.018 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 7.7 p30 . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.452 1.095 . . . . 61.240000000000002 109.289 179.964 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 5' ' ' PHE . . . . . 0.406 ' CG ' ' N ' ' A' ' 6' ' ' GLY . 1.7 p90 . . . . . 0 N--CA 1.453 -0.282 0 CA-C-O 120.448 0.166 . . . . 74.450000000000003 111.005 . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 6' ' ' GLY . . . . . 0.406 ' N ' ' CG ' ' A' ' 5' ' ' PHE . . . -70.58 -29.18 69.99 Favored Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.548 1.155 . . . . 74.319999999999993 110.955 -179.963 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . 0.425 HD22 ' HA ' ' A' ' 7' ' ' LEU . 0.2 OUTLIER -84.96 -25.78 27.59 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.469 0.746 . . . . 65.430000000000007 109.343 179.963 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 33.7 tp -61.46 -51.11 70.06 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.507 1.129 . . . . 73.530000000000001 109.34 179.975 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -59.57 -31.46 70.87 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.567 1.167 . . . . 72.299999999999997 110.978 -179.934 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . 0.496 ' CD2' ' O ' ' A' ' 10' ' ' PHE . 2.0 t80 -79.27 -31.79 43.48 Favored 'General case' 0 C--N 1.323 -0.545 0 O-C-N 124.521 0.777 . . . . 54.420000000000002 110.952 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.54 ' O ' HD23 ' A' ' 11' ' ' LEU . 0.4 OUTLIER -61.67 -45.37 94.31 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.473 1.108 . . . . 64.299999999999997 109.333 179.983 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -54.18 -48.87 70.47 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.523 1.139 . . . . 64.200000000000003 109.291 179.964 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.518 0 O-C-N 124.48 1.113 . . . . 72.439999999999998 109.24 -179.961 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 2.2 mt-10 . . . . . 0 N--CA 1.453 -0.306 0 N-CA-C 110.258 -0.275 . . . . 73.310000000000002 110.258 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 20.5 tt0 -51.19 -45.02 61.68 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.493 1.121 . . . . 73.430000000000007 110.313 -179.946 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 16.2 mt-10 -62.89 -29.99 71.19 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.459 1.099 . . . . 63.520000000000003 110.295 179.993 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -73.41 -41.78 62.9 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.512 1.133 . . . . 73.549999999999997 109.294 179.964 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -58.17 -50.1 74.72 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.572 1.17 . . . . 73.109999999999999 109.312 179.985 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 26' ' ' GLU . . . . . 0.405 ' HG3' ' N ' ' A' ' 27' ' ' LEU . 0.1 OUTLIER -61.57 -31.72 71.77 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.566 1.166 . . . . 75.019999999999996 110.311 -179.981 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 27' ' ' LEU . . . . . 0.405 ' N ' ' HG3' ' A' ' 26' ' ' GLU . 0.1 OUTLIER -64.2 -48.24 76.65 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.435 1.084 . . . . 75.349999999999994 109.269 -179.969 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -54.5 -34.59 61.93 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.48 1.112 . . . . 74.439999999999998 109.281 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 1.8 mttt -74.81 -31.35 61.69 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.545 1.153 . . . . 53.240000000000002 109.329 179.981 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 30' ' ' TRP . . . . . 0.69 ' O ' HD23 ' A' ' 33' ' ' LEU . 86.0 t90 -69.93 -64.7 0.83 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.51 1.131 . . . . 61.229999999999997 108.05 179.99 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.18 -28.12 38.4 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.453 1.096 . . . . 44.420000000000002 109.292 179.979 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -52.22 -32.09 35.08 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.465 1.103 . . . . 72.230000000000004 110.037 180.0 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 33' ' ' LEU . . . . . 0.69 HD23 ' O ' ' A' ' 30' ' ' TRP . 3.8 pp -52.79 -37.46 59.76 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.54 1.15 . . . . 62.509999999999998 109.316 179.989 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 77.1 m95 -69.88 -56.27 7.52 Favored 'General case' 0 C--N 1.325 -0.469 0 N-CA-C 107.965 -1.124 . . . . 70.340000000000003 107.965 179.998 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 35' ' ' ASN . . . . . 0.482 ' N ' ' ND2' ' A' ' 35' ' ' ASN . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.538 1.148 . . . . 62.149999999999999 109.242 -179.96 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 1.8 m-85 . . . . . 0 N--CA 1.454 -0.248 0 CA-C-O 120.409 0.147 . . . . 74.120000000000005 110.991 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -67.41 -39.46 91.51 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.562 1.164 . . . . 61.119999999999997 110.951 -179.977 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -64.9 -23.75 67.32 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.478 0.752 . . . . 73.230000000000004 109.298 179.98 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 2.1 mt -70.5 -24.08 62.78 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.488 1.117 . . . . 72.519999999999996 109.287 -179.984 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -91.6 -29.65 11.77 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.519 1.137 . . . . 73.420000000000002 111.036 179.964 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . 0.426 ' O ' ' HB3' ' A' ' 13' ' ' ALA . 0.2 OUTLIER -81.24 -31.79 33.64 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.546 0.792 . . . . 61.439999999999998 111.037 179.973 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 1.3 tp -66.83 -40.34 87.94 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.468 1.105 . . . . 74.209999999999994 109.215 -179.961 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -65.18 -23.9 67.23 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.543 1.152 . . . . 62.119999999999997 109.279 -179.961 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . 0.426 ' HB3' ' O ' ' A' ' 10' ' ' PHE . . . . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.536 1.148 . . . . 52.219999999999999 109.32 179.984 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 13.4 mt-10 . . . . . 0 N--CA 1.454 -0.267 0 N-CA-C 110.241 -0.281 . . . . 75.349999999999994 110.241 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 33.7 tt0 -53.02 -55.02 26.84 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.518 1.136 . . . . 74.450000000000003 110.249 -179.955 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 6.4 mt-10 -55.71 -34.63 65.28 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.525 1.141 . . . . 72.030000000000001 110.348 179.977 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -67.3 -41.04 86.03 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.494 1.121 . . . . 73.439999999999998 109.319 179.97 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -58.22 -28.8 65.18 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.536 1.148 . . . . 75.129999999999995 109.312 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 6.7 mt-10 -72.45 -43.23 64.05 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.483 1.115 . . . . 72.549999999999997 110.351 179.943 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 27' ' ' LEU . . . . . 0.446 HD22 ' HA ' ' A' ' 27' ' ' LEU . 0.2 OUTLIER -55.2 -31.95 61.84 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.565 1.165 . . . . 64.140000000000001 109.304 -179.992 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 7.3 t0 -61.57 -42.68 99.2 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.409 1.068 . . . . 62.310000000000002 109.235 -179.916 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 4.8 mmmt -66.48 -32.0 73.09 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.556 1.16 . . . . 62.219999999999999 109.358 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 30' ' ' TRP . . . . . 0.683 ' O ' HD23 ' A' ' 33' ' ' LEU . 86.0 t90 -63.91 -64.83 0.79 Allowed 'General case' 0 C--N 1.325 -0.479 0 N-CA-C 107.962 -1.125 . . . . 75.5 107.962 179.943 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.12 -28.15 37.82 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.48 1.112 . . . . 73.439999999999998 109.262 -179.946 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 2.8 t -52.26 -32.13 35.79 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.515 1.134 . . . . 71.439999999999998 109.983 -179.915 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 33' ' ' LEU . . . . . 0.683 HD23 ' O ' ' A' ' 30' ' ' TRP . 3.7 pp -52.62 -36.54 56.68 Favored 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.44 1.087 . . . . 63.439999999999998 109.39 179.947 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 74.9 m95 -70.69 -45.66 64.61 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.495 1.122 . . . . 75.519999999999996 107.991 -179.98 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.506 1.129 . . . . 72.530000000000001 109.305 179.991 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 17.4 m-85 . . . . . 0 N--CA 1.452 -0.335 0 CA-C-O 120.517 0.199 . . . . 62.439999999999998 110.984 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -68.19 -52.96 24.46 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.443 1.089 . . . . 64.430000000000007 111.021 179.99 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -54.27 -27.44 35.11 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.538 0.787 . . . . 74.099999999999994 109.289 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 1.1 mp -63.84 -46.0 86.98 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.427 1.08 . . . . 73.450000000000003 109.344 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -57.51 -31.93 63.98 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.457 1.098 . . . . 65.019999999999996 110.976 -179.965 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -82.71 -30.79 28.88 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.529 0.782 . . . . 73.030000000000001 110.94 179.977 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.407 HD22 ' O ' ' A' ' 11' ' ' LEU . 2.1 tm? -66.51 -37.83 85.92 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.479 1.112 . . . . 70.540000000000006 109.317 -179.959 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -61.52 -25.38 67.24 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.491 1.12 . . . . 64.439999999999998 109.342 179.987 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.494 0 O-C-N 124.469 1.105 . . . . 62.310000000000002 109.299 179.931 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 55.7 mt-10 . . . . . 0 N--CA 1.452 -0.329 0 N-CA-C 110.366 -0.235 . . . . 72.019999999999996 110.366 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 5.4 mt-30 -62.77 -41.47 99.25 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.525 1.141 . . . . 63.32 110.279 179.967 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 1.2 mt-10 -67.16 -34.85 78.44 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.562 1.164 . . . . 73.549999999999997 110.287 179.98 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 5.8 mp -69.45 -45.86 68.09 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.483 1.114 . . . . 72.329999999999998 109.337 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -54.22 -45.5 72.27 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.49 1.119 . . . . 63.409999999999997 109.33 179.954 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 1.2 mm-40 -65.0 -46.72 80.22 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.583 1.177 . . . . 72.25 110.276 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -58.65 -29.3 66.45 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.517 1.136 . . . . 71.510000000000005 109.361 179.941 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 3.5 t0 -68.7 -49.5 58.45 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.46 1.1 . . . . 73.540000000000006 109.3 -179.961 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 9.2 mttm -65.7 -30.33 70.99 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.55 1.156 . . . . 63.5 109.325 179.948 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 30' ' ' TRP . . . . . 0.689 ' O ' HD23 ' A' ' 33' ' ' LEU . 85.9 t90 -64.85 -64.72 0.8 Allowed 'General case' 0 C--N 1.325 -0.484 0 N-CA-C 107.98 -1.119 . . . . 71.420000000000002 107.98 179.987 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.18 -28.08 38.1 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.448 1.093 . . . . 21.23 109.286 -179.942 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 1.4 t -52.29 -32.01 35.55 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.562 1.164 . . . . 61.43 110.049 -179.993 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 33' ' ' LEU . . . . . 0.689 HD23 ' O ' ' A' ' 30' ' ' TRP . 3.7 pp -52.8 -41.1 63.82 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.518 1.136 . . . . 73.209999999999994 109.308 179.971 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 57.8 m95 -59.24 -64.43 0.94 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.548 1.155 . . . . 73.25 108.013 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 35' ' ' ASN . . . . . 0.455 ' ND2' ' H ' ' A' ' 35' ' ' ASN . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.546 1.153 . . . . 74.209999999999994 109.336 179.949 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 36.9 m-85 . . . . . 0 N--CA 1.453 -0.31 0 CA-C-O 120.486 0.184 . . . . 72.120000000000005 110.958 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -61.0 -31.4 76.4 Favored Glycine 0 CA--C 1.529 0.951 0 O-C-N 124.516 1.135 . . . . 73.340000000000003 111.024 179.966 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.3 tp -74.77 -27.08 60.18 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.552 0.795 . . . . 72.030000000000001 109.305 179.983 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 2.2 tm? -69.91 -29.2 66.32 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.481 1.113 . . . . 55.32 109.266 -179.972 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -73.08 -30.93 62.35 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.527 1.142 . . . . 71.310000000000002 111.078 179.962 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . 0.526 ' CD1' ' C ' ' A' ' 10' ' ' PHE . 0.0 OUTLIER -85.71 -37.27 19.56 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.516 0.774 . . . . 75.040000000000006 110.967 179.97 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.693 ' C ' HD13 ' A' ' 11' ' ' LEU . 1.0 OUTLIER -61.13 -46.25 91.32 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.458 1.099 . . . . 60.43 109.259 179.996 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . 0.406 ' N ' HD13 ' A' ' 11' ' ' LEU . . . -68.25 -27.9 66.75 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.447 1.092 . . . . 70.519999999999996 109.362 179.991 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.556 1.16 . . . . 45.130000000000003 109.227 -179.954 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 1.6 tt0 . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 110.336 -0.246 . . . . 74.140000000000001 110.336 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 11.3 mp0 -51.67 -54.17 31.01 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.431 1.082 . . . . 71.329999999999998 110.275 179.937 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -53.83 -31.07 47.99 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.515 1.134 . . . . 75.129999999999995 110.232 -179.884 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 7.3 mp -75.05 -35.83 61.87 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.552 1.157 . . . . 73.230000000000004 109.278 -179.966 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -69.93 -26.68 64.25 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.475 1.11 . . . . 72.310000000000002 109.311 179.997 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -59.35 -46.97 87.16 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.528 1.142 . . . . 73.329999999999998 110.36 179.973 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -51.65 -33.26 32.8 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.51 1.131 . . . . 72.409999999999997 109.239 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 39.2 t0 -62.75 -49.19 75.99 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.512 1.132 . . . . 53.020000000000003 109.251 -179.956 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 11.6 mttm -59.91 -31.67 70.04 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.54 1.15 . . . . 62.200000000000003 109.317 -179.968 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 30' ' ' TRP . . . . . 0.678 ' O ' HD23 ' A' ' 33' ' ' LEU . 85.8 t90 -66.31 -64.71 0.8 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.506 1.129 . . . . 75.219999999999999 107.97 -179.995 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.17 -28.09 38.09 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.553 1.158 . . . . 62.43 109.337 179.979 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 1.1 p -52.17 -32.2 34.95 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.542 1.151 . . . . 75.340000000000003 110.021 179.947 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 33' ' ' LEU . . . . . 0.678 HD23 ' O ' ' A' ' 30' ' ' TRP . 3.7 pp -52.77 -41.64 64.26 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.506 1.129 . . . . 64.25 109.303 -179.968 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 76.1 m95 -64.58 -41.53 96.21 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.505 1.128 . . . . 71.200000000000003 107.973 -179.993 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.54 1.15 . . . . 74.450000000000003 109.333 -179.97 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 29.7 m-85 . . . . . 0 N--CA 1.453 -0.29 0 CA-C-O 120.448 0.165 . . . . 71.329999999999998 111.003 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -64.03 -45.93 92.62 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.581 1.176 . . . . 71.409999999999997 110.945 -179.983 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -50.93 -30.69 15.48 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.452 0.736 . . . . 52.100000000000001 109.309 -179.966 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 2.9 tp -65.07 -40.98 95.46 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.478 1.111 . . . . 74.329999999999998 109.332 179.987 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -77.34 -28.62 57.57 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.501 1.126 . . . . 62.130000000000003 110.948 179.994 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 25.6 t80 -75.19 -16.2 60.51 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.439 0.729 . . . . 73.329999999999998 111.015 179.988 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.594 ' O ' HD23 ' A' ' 11' ' ' LEU . 6.1 tt -72.98 -43.9 61.68 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.481 1.113 . . . . 70.329999999999998 109.286 -179.932 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -57.99 -42.64 85.56 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.475 1.11 . . . . 75.129999999999995 109.329 179.939 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.427 0 O-C-N 124.536 1.147 . . . . 65.310000000000002 109.355 179.982 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 110.285 -0.265 . . . . 74.340000000000003 110.285 . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 4.8 mp0 -62.98 -54.75 33.5 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.479 1.112 . . . . 72.049999999999997 110.252 -179.956 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -54.41 -36.3 63.82 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.544 1.152 . . . . 55.210000000000001 110.322 -179.966 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 4.0 tt -71.67 -36.58 70.69 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.503 1.127 . . . . 71.450000000000003 109.304 -179.993 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 50.3 tp -72.1 -28.68 63.45 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.472 1.107 . . . . 74.540000000000006 109.32 -179.966 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 1.1 mm-40 -73.12 -38.19 66.41 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.515 1.134 . . . . 73.430000000000007 110.315 -179.995 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -79.57 -29.04 41.14 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.489 1.118 . . . . 64.319999999999993 109.306 -179.989 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 32.6 t70 -66.57 -52.96 39.8 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.494 1.121 . . . . 71.25 109.268 -179.983 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 5.8 ptmm? -61.09 -36.5 79.84 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.521 1.138 . . . . 54.130000000000003 109.268 -179.975 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 30' ' ' TRP . . . . . 0.678 ' O ' HD23 ' A' ' 33' ' ' LEU . 85.9 t90 -61.33 -64.76 0.84 Allowed 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.513 1.133 . . . . 72.310000000000002 108.079 179.944 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.2 -28.06 38.24 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.465 1.103 . . . . 43.340000000000003 109.341 179.958 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 1.8 t -52.26 -32.13 35.7 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.523 1.139 . . . . 73.030000000000001 109.994 179.976 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 33' ' ' LEU . . . . . 0.678 HD23 ' O ' ' A' ' 30' ' ' TRP . 3.7 pp -52.73 -42.72 65.16 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.481 1.113 . . . . 73.239999999999995 109.284 -179.971 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 54.2 m95 -58.11 -45.63 86.93 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.56 1.163 . . . . 71.349999999999994 108.013 179.982 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 22.6 m-80 . . . . . 0 C--N 1.324 -0.512 0 O-C-N 124.521 1.138 . . . . 72.310000000000002 109.304 -179.97 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 34.4 m-85 . . . . . 0 N--CA 1.453 -0.312 0 CA-C-O 120.484 0.183 . . . . 71.420000000000002 110.944 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -68.22 -26.21 74.25 Favored Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.48 1.113 . . . . 72.519999999999996 111.04 179.999 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . 0.416 HD22 ' HA ' ' A' ' 7' ' ' LEU . 0.3 OUTLIER -71.87 -48.87 42.82 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.448 0.734 . . . . 75.239999999999995 109.311 179.971 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 8' ' ' LEU . . . . . 0.439 HD23 ' HA ' ' A' ' 8' ' ' LEU . 2.8 mt -59.91 -27.82 67.06 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.479 1.112 . . . . 72.120000000000005 109.347 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -85.86 -20.7 55.26 Favored Glycine 0 CA--C 1.531 1.049 0 O-C-N 124.549 1.155 . . . . 73.25 110.973 179.968 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 2.3 t80 -79.74 -37.94 34.41 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.53 0.782 . . . . 72.519999999999996 110.938 -179.973 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 1.7 tm? -71.69 -39.32 70.3 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.468 1.105 . . . . 51.530000000000001 109.292 -179.985 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -63.96 -26.77 68.73 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.478 1.111 . . . . 52.109999999999999 109.315 179.999 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.487 0 O-C-N 124.501 1.126 . . . . 51.409999999999997 109.315 -179.98 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.454 -0.272 0 N-CA-C 110.286 -0.264 . . . . 73.329999999999998 110.286 . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 4.7 mt-30 -56.96 -48.83 77.43 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.494 1.121 . . . . 74.030000000000001 110.312 179.999 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 1.9 mt-10 -56.24 -33.66 65.62 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.447 1.092 . . . . 72.310000000000002 110.347 179.959 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -74.6 -35.37 62.98 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.538 1.149 . . . . 63.310000000000002 109.253 -179.947 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -59.99 -27.81 67.17 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.52 1.137 . . . . 61.43 109.301 179.973 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 1.2 pt-20 -66.13 -33.93 76.9 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.519 1.137 . . . . 74.040000000000006 110.314 -179.997 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -77.91 -31.69 51.29 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.453 1.096 . . . . 73.409999999999997 109.323 -179.966 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 6.1 t0 -66.27 -53.75 33.1 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.467 1.104 . . . . 50.310000000000002 109.316 179.941 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 1.3 pttp -59.92 -37.13 78.6 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.467 1.104 . . . . 71.239999999999995 109.273 -179.995 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 30' ' ' TRP . . . . . 0.681 ' O ' HD23 ' A' ' 33' ' ' LEU . 85.9 t90 -61.37 -64.67 0.87 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.514 1.133 . . . . 71.310000000000002 107.984 -179.934 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.21 -28.13 38.85 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.476 1.11 . . . . 60.310000000000002 109.305 -179.984 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 1.7 t -52.21 -32.14 35.19 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.54 1.15 . . . . 64.549999999999997 109.976 179.977 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 33' ' ' LEU . . . . . 0.681 HD23 ' O ' ' A' ' 30' ' ' TRP . 3.7 pp -52.67 -37.33 58.6 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.504 1.128 . . . . 72.209999999999994 109.296 179.975 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 72.9 m95 -68.31 -34.33 75.95 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.446 1.091 . . . . 74.5 108.071 179.984 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 4.5 m-80 . . . . . 0 C--N 1.326 -0.424 0 O-C-N 124.459 1.1 . . . . 53.130000000000003 109.25 -179.978 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 9.2 m-85 . . . . . 0 N--CA 1.453 -0.319 0 CA-C-O 120.541 0.21 . . . . 72.25 111.006 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -55.04 -43.5 83.1 Favored Glycine 0 CA--C 1.529 0.943 0 O-C-N 124.461 1.101 . . . . 64.0 111.02 179.984 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . 0.687 ' O ' HD13 ' A' ' 7' ' ' LEU . 1.5 tm? -54.17 -38.35 65.47 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.457 0.74 . . . . 70.239999999999995 109.318 180.0 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 8' ' ' LEU . . . . . 0.42 HD12 ' HA ' ' A' ' 8' ' ' LEU . 15.2 tp -64.68 -26.3 68.32 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.468 1.105 . . . . 74.120000000000005 109.32 179.953 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -73.07 -42.43 44.08 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.497 1.123 . . . . 52.539999999999999 110.936 -179.931 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 1.0 OUTLIER -68.52 -37.01 79.66 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.539 0.788 . . . . 61.340000000000003 111.019 179.969 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 25.2 tp -58.21 -39.56 79.35 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.602 1.189 . . . . 64.329999999999998 109.319 179.995 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -75.11 -23.43 57.92 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.481 1.113 . . . . 72.519999999999996 109.296 -179.982 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.495 0 O-C-N 124.552 1.157 . . . . 75.140000000000001 109.293 179.974 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 2.6 mt-10 . . . . . 0 N--CA 1.453 -0.313 0 N-CA-C 110.294 -0.261 . . . . 70.319999999999993 110.294 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 49.2 mt-30 -56.73 -50.5 72.05 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.537 1.148 . . . . 60.100000000000001 110.316 -179.98 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 6.0 mt-10 -53.87 -33.29 55.97 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.511 1.132 . . . . 64.150000000000006 110.26 -179.964 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 4.0 mp -74.04 -39.57 63.44 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.54 1.15 . . . . 71.120000000000005 109.323 -179.987 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -54.02 -31.09 50.15 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.493 1.121 . . . . 74.349999999999994 109.254 -179.986 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 1.9 mt-10 -62.9 -41.6 99.49 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.545 1.153 . . . . 74.239999999999995 110.317 -179.999 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -65.3 -30.26 71.1 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.49 1.119 . . . . 71.519999999999996 109.344 179.959 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 6.8 t70 -68.38 -38.5 81.43 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.51 1.132 . . . . 71.439999999999998 109.304 -179.967 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 24.6 mmtt -75.42 -30.3 60.02 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.432 1.083 . . . . 74.310000000000002 109.278 -179.99 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 30' ' ' TRP . . . . . 0.677 ' O ' HD23 ' A' ' 33' ' ' LEU . 86.0 t90 -69.81 -64.79 0.82 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.502 1.126 . . . . 74.299999999999997 108.009 179.943 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.16 -28.06 37.8 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.491 1.12 . . . . 60.149999999999999 109.324 -179.992 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -52.25 -32.14 35.67 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.441 1.088 . . . . 72.150000000000006 110.042 179.978 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 33' ' ' LEU . . . . . 0.677 HD23 ' O ' ' A' ' 30' ' ' TRP . 3.8 pp -52.71 -39.93 62.49 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.515 1.134 . . . . 72.420000000000002 109.287 -179.993 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 45.4 m95 -59.54 -48.97 79.6 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.496 1.123 . . . . 72.450000000000003 107.982 179.965 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.501 1.126 . . . . 71.040000000000006 109.307 -179.969 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 7.1 t80 . . . . . 0 N--CA 1.453 -0.286 0 CA-C-O 120.468 0.175 . . . . 74.129999999999995 110.983 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -51.79 -28.59 23.84 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.517 1.136 . . . . 43.240000000000002 111.013 179.976 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -57.35 -39.83 76.78 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.477 0.751 . . . . 73.200000000000003 109.319 179.966 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 21.4 tp -66.03 -27.38 68.06 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.445 1.091 . . . . 72.200000000000003 109.258 -179.974 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -74.13 -27.46 66.25 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.509 1.131 . . . . 73.230000000000004 110.952 -179.94 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . 0.572 ' CD1' ' C ' ' A' ' 10' ' ' PHE . 0.0 OUTLIER -85.67 -33.2 21.62 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.554 0.796 . . . . 63.140000000000001 110.973 -179.974 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 33.3 tp -56.82 -43.3 80.89 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.5 1.125 . . . . 61.310000000000002 109.346 179.992 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -59.08 -40.82 86.45 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.489 1.118 . . . . 75.109999999999999 109.276 -179.998 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.5 0 O-C-N 124.461 1.101 . . . . 73.010000000000005 109.31 -179.961 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 110.306 -0.257 . . . . 71.319999999999993 110.306 . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 2.4 mt-30 -54.71 -53.01 60.53 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.497 1.123 . . . . 64.450000000000003 110.286 -179.976 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -58.88 -33.01 70.02 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.573 1.171 . . . . 73.239999999999995 110.267 -179.957 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -70.38 -34.83 73.05 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.529 1.143 . . . . 71.319999999999993 109.257 -179.961 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 25' ' ' LEU . . . . . 0.5 ' HA ' HD12 ' A' ' 25' ' ' LEU . 6.0 tp -55.37 -37.71 67.9 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.454 1.096 . . . . 61.229999999999997 109.33 179.985 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 7.3 mm-40 -73.65 -52.98 11.5 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.538 1.149 . . . . 73.099999999999994 110.266 -179.958 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 27' ' ' LEU . . . . . 0.687 ' O ' HD13 ' A' ' 27' ' ' LEU . 0.3 OUTLIER -51.82 -31.58 28.06 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.5 1.125 . . . . 61.350000000000001 109.313 -179.979 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 1.1 t70 -62.87 -47.86 81.5 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.51 1.131 . . . . 64.140000000000001 109.271 -179.945 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 2.5 mmtm -59.18 -32.15 69.65 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.448 1.092 . . . . 73.549999999999997 109.327 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 30' ' ' TRP . . . . . 0.684 ' O ' HD23 ' A' ' 33' ' ' LEU . 85.8 t90 -65.99 -64.76 0.79 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.534 1.146 . . . . 73.420000000000002 107.96 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.14 -28.09 37.67 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.449 1.093 . . . . 45.420000000000002 109.329 179.988 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -52.16 -32.26 35.01 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.5 1.125 . . . . 74.239999999999995 110.04 179.955 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 33' ' ' LEU . . . . . 0.684 HD23 ' O ' ' A' ' 30' ' ' TRP . 3.8 pp -52.71 -43.07 65.39 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.494 1.121 . . . . 62.240000000000002 109.301 -179.96 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 49.9 m95 -58.51 -42.98 88.93 Favored 'General case' 0 C--N 1.325 -0.484 0 N-CA-C 108.014 -1.106 . . . . 75.030000000000001 108.014 179.96 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 35' ' ' ASN . . . . . 0.437 ' N ' ' ND2' ' A' ' 35' ' ' ASN . 0.1 OUTLIER . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.552 1.157 . . . . 54.210000000000001 109.292 179.999 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 67.6 m-85 . . . . . 0 N--CA 1.453 -0.308 0 CA-C-O 120.521 0.2 . . . . 73.319999999999993 110.978 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -73.97 -29.13 63.33 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.429 1.081 . . . . 63.009999999999998 110.97 -179.958 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . 0.596 ' O ' HD13 ' A' ' 7' ' ' LEU . 0.6 OUTLIER -70.85 -26.87 63.46 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.536 0.786 . . . . 73.200000000000003 109.286 179.996 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -71.96 -27.75 62.99 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.478 1.111 . . . . 74.409999999999997 109.307 -179.991 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -81.07 -40.74 11.1 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.463 1.102 . . . . 40.439999999999998 111.004 -179.965 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.9 OUTLIER -72.09 -34.11 68.41 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.518 0.775 . . . . 74.230000000000004 111.022 179.993 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 7.2 tt -71.8 -43.27 65.95 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.468 1.105 . . . . 63.420000000000002 109.361 179.975 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -65.12 -27.49 68.77 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.378 1.049 . . . . 61.299999999999997 109.276 179.928 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.503 1.127 . . . . 55.149999999999999 109.339 -179.981 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 8.2 mt-10 . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 110.269 -0.271 . . . . 73.239999999999995 110.269 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 10.2 tt0 -56.42 -55.25 35.97 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.47 1.106 . . . . 72.340000000000003 110.289 -179.939 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 32.6 mt-10 -53.68 -31.87 49.47 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.462 1.101 . . . . 64.120000000000005 110.347 179.943 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -69.11 -33.03 72.83 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.469 1.106 . . . . 64.209999999999994 109.276 -179.995 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 25' ' ' LEU . . . . . 0.441 ' O ' HD12 ' A' ' 25' ' ' LEU . 0.1 OUTLIER -62.24 -37.37 85.17 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.527 1.142 . . . . 73.439999999999998 109.341 179.953 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 45.3 mm-40 -55.75 -39.38 71.09 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.439 1.087 . . . . 71.540000000000006 110.293 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -66.93 -29.33 69.17 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.495 1.122 . . . . 52.420000000000002 109.296 -179.969 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 37.8 t0 -63.92 -51.56 63.9 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.578 1.174 . . . . 62.310000000000002 109.312 -179.977 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -58.83 -32.05 69.05 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.54 1.15 . . . . 74.230000000000004 109.33 179.962 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 30' ' ' TRP . . . . . 0.673 ' O ' HD23 ' A' ' 33' ' ' LEU . 85.8 t90 -66.33 -64.78 0.78 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.464 1.102 . . . . 72.349999999999994 108.039 179.982 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.2 -28.0 37.99 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.542 1.151 . . . . 40.240000000000002 109.328 179.996 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -52.31 -32.17 36.53 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.562 1.164 . . . . 73.519999999999996 109.975 -179.991 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 33' ' ' LEU . . . . . 0.673 HD23 ' O ' ' A' ' 30' ' ' TRP . 3.7 pp -52.62 -39.48 61.75 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.505 1.128 . . . . 74.439999999999998 109.349 179.974 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 38.1 m95 -58.39 -43.46 88.53 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.541 1.151 . . . . 75.200000000000003 107.971 -179.967 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.501 1.125 . . . . 73.230000000000004 109.276 -179.976 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 26.9 p90 . . . . . 0 N--CA 1.453 -0.276 0 CA-C-O 120.523 0.201 . . . . 73.409999999999997 111.079 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -68.55 -35.12 80.51 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.522 1.139 . . . . 34.310000000000002 110.971 -179.955 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 2.6 tp -64.7 -48.47 74.58 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.416 0.715 . . . . 75.129999999999995 109.305 179.964 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 8' ' ' LEU . . . . . 0.421 ' HA ' HD22 ' A' ' 8' ' ' LEU . 0.2 OUTLIER -56.7 -26.99 58.08 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.485 1.116 . . . . 74.409999999999997 109.285 -179.971 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -71.35 -28.12 70.38 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.445 1.09 . . . . 34.420000000000002 110.999 -179.974 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . 0.429 ' CD2' ' C ' ' A' ' 10' ' ' PHE . 0.0 OUTLIER -85.67 -35.87 20.63 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.518 0.775 . . . . 62.310000000000002 111.068 179.913 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 2.5 tp -54.54 -36.4 64.25 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.549 1.156 . . . . 75.510000000000005 109.345 179.967 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -62.71 -45.63 91.88 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.515 1.134 . . . . 74.519999999999996 109.293 179.996 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.495 1.122 . . . . 63.100000000000001 109.321 179.958 . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 1.5 mm-40 . . . . . 0 N--CA 1.453 -0.309 0 N-CA-C 110.303 -0.258 . . . . 65.0 110.303 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 3.0 tt0 -54.75 -48.14 72.97 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.495 1.122 . . . . 74.120000000000005 110.313 179.968 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -63.33 -30.82 71.89 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.569 1.168 . . . . 74.540000000000006 110.333 179.957 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 1.4 tt -74.3 -32.0 62.7 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.447 1.092 . . . . 72.340000000000003 109.288 -179.956 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -64.91 -39.2 93.16 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.467 1.104 . . . . 72.430000000000007 109.323 179.949 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 19.9 mm-40 -55.28 -33.1 62.93 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.424 1.077 . . . . 75.230000000000004 110.352 179.987 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -80.72 -29.72 36.35 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.446 1.091 . . . . 75.109999999999999 109.268 179.989 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 21.4 t0 -65.41 -52.99 49.56 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.537 1.148 . . . . 64.409999999999997 109.319 179.99 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -58.41 -36.25 73.3 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.486 1.116 . . . . 72.340000000000003 109.302 -179.965 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 30' ' ' TRP . . . . . 0.69 ' O ' HD23 ' A' ' 33' ' ' LEU . 85.8 t90 -61.87 -64.71 0.85 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.486 1.116 . . . . 75.400000000000006 108.056 179.93 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.27 -28.01 38.85 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.425 1.078 . . . . 71.129999999999995 109.315 -179.983 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 1.5 t -52.28 -32.08 35.75 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.507 1.13 . . . . 72.540000000000006 110.017 179.986 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 33' ' ' LEU . . . . . 0.69 HD23 ' O ' ' A' ' 30' ' ' TRP . 3.8 pp -52.8 -36.0 57.73 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.514 1.134 . . . . 73.239999999999995 109.306 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 70.9 m95 -66.3 -46.69 76.06 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.599 1.187 . . . . 75.040000000000006 108.001 179.951 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.326 -0.45 0 O-C-N 124.466 1.104 . . . . 62.210000000000001 109.249 -179.934 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 99.1 m-85 . . . . . 0 N--CA 1.453 -0.319 0 CA-C-O 120.466 0.174 . . . . 75.530000000000001 110.993 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -56.64 -35.31 66.61 Favored Glycine 0 CA--C 1.531 1.059 0 O-C-N 124.488 1.117 . . . . 74.109999999999999 111.013 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . 0.501 HD22 ' HA ' ' A' ' 7' ' ' LEU . 0.2 OUTLIER -72.08 -41.55 67.22 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.469 0.746 . . . . 64.439999999999998 109.318 179.932 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 1.3 mm? -70.98 -25.6 62.78 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.581 1.176 . . . . 65.030000000000001 109.288 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -88.03 -17.9 56.92 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.524 1.14 . . . . 75.230000000000004 110.94 -179.917 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . 0.501 ' O ' ' HB3' ' A' ' 13' ' ' ALA . 0.4 OUTLIER -83.69 -35.56 24.4 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.522 0.777 . . . . 72.049999999999997 111.044 179.989 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.692 ' C ' HD13 ' A' ' 11' ' ' LEU . 2.3 tm? -61.59 -47.31 86.08 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.479 1.112 . . . . 74.109999999999999 109.261 -179.992 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -53.88 -27.18 28.69 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.496 1.123 . . . . 53.530000000000001 109.355 179.954 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . 0.501 ' HB3' ' O ' ' A' ' 10' ' ' PHE . . . . . . . . 0 C--N 1.326 -0.449 0 O-C-N 124.469 1.106 . . . . 74.319999999999993 109.312 -179.957 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 2.9 mt-10 . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 110.3 -0.259 . . . . 65.099999999999994 110.3 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 5.6 mt-30 -59.07 -45.84 89.78 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.524 1.14 . . . . 74.319999999999993 110.26 -179.975 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -60.44 -32.15 71.1 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.447 1.092 . . . . 74.319999999999993 110.351 179.961 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -74.75 -37.48 62.48 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.428 1.08 . . . . 74.349999999999994 109.316 179.99 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 6.4 mp -61.32 -50.93 70.95 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.462 1.101 . . . . 70.439999999999998 109.301 179.967 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 14.1 mt-10 -60.28 -47.78 84.55 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.453 1.095 . . . . 71.329999999999998 110.331 179.98 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 27' ' ' LEU . . . . . 0.572 ' O ' HD13 ' A' ' 27' ' ' LEU . 0.2 OUTLIER -55.54 -38.52 69.38 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.47 1.106 . . . . 75.129999999999995 109.327 179.969 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -62.9 -45.73 91.13 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.464 1.103 . . . . 71.319999999999993 109.314 -179.977 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 6.4 mttt -63.54 -30.07 71.24 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.482 1.113 . . . . 74.510000000000005 109.343 179.957 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 30' ' ' TRP . . . . . 0.672 ' O ' HD23 ' A' ' 33' ' ' LEU . 85.9 t90 -66.24 -64.76 0.79 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.497 1.123 . . . . 61.43 108.018 179.986 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.11 -28.21 38.04 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.492 1.12 . . . . 73.209999999999994 109.304 179.97 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -52.21 -32.07 34.83 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.5 1.125 . . . . 73.340000000000003 110.006 -179.952 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 33' ' ' LEU . . . . . 0.672 HD23 ' O ' ' A' ' 30' ' ' TRP . 3.8 pp -52.78 -36.91 58.88 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.468 1.105 . . . . 72.310000000000002 109.246 179.993 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 59.4 m95 -66.79 -46.54 74.93 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.565 1.165 . . . . 74.219999999999999 108.001 179.99 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 3.5 p30 . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.527 1.142 . . . . 73.209999999999994 109.383 179.964 . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 5' ' ' PHE . . . . . 0.489 ' CD1' ' N ' ' A' ' 6' ' ' GLY . 21.3 p90 . . . . . 0 N--CA 1.453 -0.323 0 CA-C-O 120.525 0.202 . . . . 62.420000000000002 111.0 . . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 6' ' ' GLY . . . . . 0.489 ' N ' ' CD1' ' A' ' 5' ' ' PHE . . . -76.19 -28.27 60.5 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.455 1.097 . . . . 71.239999999999995 110.942 -179.986 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -65.92 -45.04 83.36 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.573 0.808 . . . . 73.450000000000003 109.274 -179.935 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 8' ' ' LEU . . . . . 0.448 ' HA ' HD13 ' A' ' 8' ' ' LEU . 0.0 OUTLIER -59.97 -48.35 82.06 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.498 1.124 . . . . 73.200000000000003 109.323 179.955 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -57.28 -46.04 92.14 Favored Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.468 1.105 . . . . 72.219999999999999 110.964 -179.964 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . 0.45 ' O ' ' CD1' ' A' ' 10' ' ' PHE . 0.8 OUTLIER -68.48 -28.47 67.06 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.482 0.754 . . . . 72.109999999999999 111.039 179.978 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 2.5 tm? -65.0 -41.17 95.63 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.482 1.114 . . . . 70.209999999999994 109.292 179.985 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -65.59 -51.72 57.59 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.554 1.159 . . . . 65.530000000000001 109.309 -179.991 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.443 0 O-C-N 124.541 1.151 . . . . 71.510000000000005 109.326 179.969 . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 4.9 mt-10 . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 110.327 -0.249 . . . . 63.329999999999998 110.327 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 35.9 tt0 -54.14 -46.83 72.33 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.493 1.121 . . . . 73.450000000000003 110.288 -179.985 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 12.6 mm-40 -61.2 -31.41 71.17 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.567 1.167 . . . . 64.540000000000006 110.332 179.941 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -71.04 -40.18 71.84 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.478 1.112 . . . . 75.140000000000001 109.287 -179.98 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -57.15 -43.54 82.58 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.441 1.088 . . . . 60.539999999999999 109.273 -179.965 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 1.3 mm-40 -57.81 -32.16 67.29 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.493 1.12 . . . . 74.049999999999997 110.305 179.98 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -62.74 -43.76 97.97 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.548 1.155 . . . . 65.310000000000002 109.267 -179.979 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 19.1 t70 -55.07 -38.94 68.68 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.476 1.11 . . . . 64.049999999999997 109.336 179.97 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 8.5 mttt -69.92 -30.11 67.44 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.573 1.171 . . . . 75.510000000000005 109.325 179.993 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 30' ' ' TRP . . . . . 0.689 ' O ' HD23 ' A' ' 33' ' ' LEU . 85.9 t90 -70.66 -64.71 0.85 Allowed 'General case' 0 C--N 1.326 -0.446 0 N-CA-C 107.929 -1.137 . . . . 73.329999999999998 107.929 -179.93 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.1 -28.13 37.43 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.572 1.17 . . . . 74.209999999999994 109.336 179.946 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -52.16 -32.16 34.64 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.49 1.118 . . . . 75.439999999999998 110.054 179.939 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 33' ' ' LEU . . . . . 0.689 HD23 ' O ' ' A' ' 30' ' ' TRP . 3.8 pp -52.72 -40.51 63.09 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.503 1.127 . . . . 74.319999999999993 109.378 -179.994 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 75.8 m95 -65.9 -49.46 67.97 Favored 'General case' 0 C--N 1.326 -0.43 0 N-CA-C 107.977 -1.12 . . . . 74.140000000000001 107.977 -179.99 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.463 1.102 . . . . 54.409999999999997 109.332 179.981 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 6.5 m-85 . . . . . 0 N--CA 1.452 -0.328 0 CA-C-O 120.432 0.158 . . . . 75.409999999999997 110.97 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -77.44 -43.96 14.35 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.589 1.181 . . . . 60.020000000000003 110.999 -179.966 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . 0.434 HD22 ' HA ' ' A' ' 7' ' ' LEU . 0.2 OUTLIER -58.59 -42.1 87.29 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.478 0.752 . . . . 61.240000000000002 109.295 179.99 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -59.2 -23.22 62.08 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.489 1.118 . . . . 72.030000000000001 109.307 179.991 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -84.25 -36.84 11.89 Favored Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.524 1.14 . . . . 53.439999999999998 110.998 -179.949 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . 0.486 ' O ' ' HB3' ' A' ' 13' ' ' ALA . 2.3 t80 -69.19 -25.69 64.46 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.476 0.75 . . . . 60.509999999999998 110.979 -179.992 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.483 ' C ' HD13 ' A' ' 11' ' ' LEU . 2.0 tm? -71.5 -48.14 50.9 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.49 1.119 . . . . 75.219999999999999 109.299 -179.95 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -65.88 -19.44 65.88 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.59 1.181 . . . . 44.039999999999999 109.274 179.997 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . 0.486 ' HB3' ' O ' ' A' ' 10' ' ' PHE . . . . . . . . 0 C--N 1.325 -0.491 0 O-C-N 124.554 1.159 . . . . 53.409999999999997 109.252 -179.941 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 2.3 mm-40 . . . . . 0 N--CA 1.453 -0.279 0 N-CA-C 110.336 -0.246 . . . . 70.450000000000003 110.336 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -51.0 -52.83 38.82 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.491 1.119 . . . . 73.010000000000005 110.305 179.978 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -54.92 -32.15 60.94 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.481 1.113 . . . . 72.140000000000001 110.335 179.971 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -72.93 -44.51 61.11 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.569 1.168 . . . . 64.400000000000006 109.229 -179.984 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 2.8 mp -55.88 -32.59 63.82 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.514 1.133 . . . . 71.010000000000005 109.287 -179.949 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 3.3 mm-40 -67.01 -38.85 86.69 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.479 1.112 . . . . 61.229999999999997 110.248 -179.957 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -52.63 -36.9 57.42 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.483 1.114 . . . . 73.109999999999999 109.3 179.998 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 64.0 t0 -60.86 -33.75 73.55 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.534 1.146 . . . . 74.140000000000001 109.292 -179.969 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 6.2 mttt -75.61 -29.78 59.35 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.521 1.138 . . . . 64.040000000000006 109.281 -179.953 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 30' ' ' TRP . . . . . 0.675 ' O ' HD23 ' A' ' 33' ' ' LEU . 85.9 t90 -69.56 -64.65 0.84 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.494 1.121 . . . . 74.319999999999993 107.995 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.26 -28.02 38.78 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.555 1.159 . . . . 33.109999999999999 109.291 -179.971 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -52.25 -32.17 35.74 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.543 1.152 . . . . 62.409999999999997 110.03 179.938 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 33' ' ' LEU . . . . . 0.675 HD23 ' O ' ' A' ' 30' ' ' TRP . 3.7 pp -52.65 -44.04 65.9 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.486 1.116 . . . . 72.239999999999995 109.344 179.937 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 37.0 m95 -52.16 -46.06 65.31 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.542 1.151 . . . . 72.150000000000006 107.999 179.984 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 22.5 m-80 . . . . . 0 C--N 1.324 -0.506 0 O-C-N 124.541 1.151 . . . . 71.219999999999999 109.302 179.975 . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 1.8 m-30 . . . . . 0 N--CA 1.453 -0.3 0 CA-C-O 120.505 0.193 . . . . 74.540000000000006 111.045 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -54.55 -32.11 52.91 Favored Glycine 0 CA--C 1.529 0.969 0 O-C-N 124.558 1.161 . . . . 53.43 110.991 -179.958 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -66.51 -26.94 67.4 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.462 0.742 . . . . 74.510000000000005 109.263 -180.0 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -60.42 -43.97 96.22 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.468 1.105 . . . . 73.510000000000005 109.282 179.96 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -77.78 -42.88 15.88 Favored Glycine 0 CA--C 1.529 0.936 0 O-C-N 124.49 1.118 . . . . 71.510000000000005 111.011 179.983 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 25.6 t80 -66.55 -21.2 66.15 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.466 0.745 . . . . 75.319999999999993 111.002 -179.986 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 1.1 tp -62.45 -43.98 97.52 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.515 1.134 . . . . 65.420000000000002 109.268 179.994 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -57.99 -47.26 83.53 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.451 1.094 . . . . 74.349999999999994 109.333 -179.97 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.488 1.117 . . . . 71.420000000000002 109.425 179.915 . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 8.8 mp0 . . . . . 0 N--CA 1.453 -0.296 0 N-CA-C 110.312 -0.255 . . . . 71.409999999999997 110.312 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild core ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 8.4 tm0? -62.93 -45.77 90.92 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.487 1.117 . . . . 73.310000000000002 110.259 -179.932 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 15.4 mm-40 -56.75 -33.27 66.41 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.49 1.119 . . . . 65.010000000000005 110.298 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -74.4 -33.56 63.05 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.491 1.119 . . . . 73.340000000000003 109.377 179.913 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 1.6 tp -60.58 -30.04 69.55 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.547 1.154 . . . . 75.120000000000005 109.252 -179.98 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 2.1 pt-20 -69.88 -34.89 74.16 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.456 1.097 . . . . 75.510000000000005 110.304 -179.959 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -77.82 -28.86 50.4 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.506 1.129 . . . . 75.209999999999994 109.294 179.954 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 6.8 t70 -66.52 -53.61 33.06 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.576 1.173 . . . . 71.150000000000006 109.307 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 14.9 ptpt -58.09 -36.13 72.42 Favored 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.493 1.121 . . . . 75.219999999999999 109.307 -179.922 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 30' ' ' TRP . . . . . 0.676 ' O ' HD23 ' A' ' 33' ' ' LEU . 85.9 t90 -63.71 -64.69 0.83 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.504 1.127 . . . . 74.040000000000006 107.969 -179.991 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -53.47 -28.07 28.62 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.574 1.171 . . . . 70.310000000000002 109.328 179.968 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 1.1 p -52.3 -33.44 42.34 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.468 1.105 . . . . 71.310000000000002 110.007 -179.998 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 33' ' ' LEU . . . . . 0.676 HD23 ' O ' ' A' ' 30' ' ' TRP . 3.6 pp -52.66 -35.55 55.28 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.466 1.104 . . . . 74.109999999999999 109.313 179.952 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 70.6 m95 -70.04 -54.65 12.21 Favored 'General case' 0 C--N 1.325 -0.46 0 N-CA-C 108.023 -1.102 . . . . 70.25 108.023 179.977 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 46.9 m-80 . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.466 1.103 . . . . 73.299999999999997 109.29 -179.957 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.048 0 N-CA-C 110.994 -0.842 . . . . 52.240000000000002 110.994 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . 0.561 HG22 ' N ' ' A' ' 3' ' ' GLY . 0.4 OUTLIER -80.65 -64.8 0.89 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.473 0 O-C-N 124.531 0.783 . . . . 75.140000000000001 109.362 179.941 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . 0.561 ' N ' HG22 ' A' ' 2' ' ' ILE . . . 125.5 90.38 0.81 Allowed Glycine 0 CA--C 1.53 0.977 0 O-C-N 124.493 1.121 . . . . 54.32 111.024 -179.969 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -82.17 -10.02 59.31 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.481 0.754 . . . . 74.219999999999999 109.269 -179.975 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 7.6 m-85 -77.42 -4.33 44.8 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.52 1.137 . . . . 63.520000000000003 111.034 -179.984 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -83.57 -31.28 27.69 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.465 1.103 . . . . 64.109999999999999 110.966 -179.972 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -76.9 -24.6 52.51 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.48 0.753 . . . . 63.210000000000001 109.308 179.964 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 4.9 mp -58.69 -49.95 75.68 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.483 1.115 . . . . 53.240000000000002 109.326 179.988 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -60.4 -42.69 99.04 Favored Glycine 0 CA--C 1.53 0.989 0 O-C-N 124.5 1.125 . . . . 62.439999999999998 111.048 179.987 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -65.25 -29.16 69.92 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.446 0.733 . . . . 74.140000000000001 111.002 179.996 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 9.0 tp -69.38 -38.71 78.14 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.544 1.152 . . . . 53.130000000000003 109.255 179.96 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -67.88 -29.66 68.83 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.504 1.127 . . . . 72.219999999999999 109.328 179.989 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -57.52 -35.26 70.04 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.482 1.114 . . . . 73.519999999999996 109.315 179.995 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -69.71 -38.98 77.64 Favored Glycine 0 CA--C 1.529 0.953 0 O-C-N 124.552 1.157 . . . . 73.030000000000001 111.006 179.994 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 1.6 p -57.66 -32.43 67.29 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.451 0.736 . . . . 63.210000000000001 110.026 179.991 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 8.8 mmtt -52.74 -52.0 58.16 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.529 1.143 . . . . 75.150000000000006 109.283 180.0 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . 0.403 ' O ' ' C5 ' ' A' ' 18' ' ' ACA . 4.5 mttp . . . . . 0 C--N 1.325 -0.497 0 O-C-N 124.513 1.133 . . . . 74.230000000000004 109.302 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 18' ' ' ACA . . . . . 0.403 ' C5 ' ' O ' ' A' ' 17' ' ' LYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 14.3 mttt . . . . . 0 N--CA 1.453 -0.321 0 N-CA-C 109.326 -0.62 . . . . 55.43 109.326 . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 33.8 m120 -122.16 141.12 51.77 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.416 1.072 . . . . 74.030000000000001 109.292 179.988 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -58.55 -40.06 81.96 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.53 1.144 . . . . 74.219999999999999 110.333 179.954 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 0.3 OUTLIER -57.0 -54.98 40.6 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.44 1.088 . . . . 72.140000000000001 110.317 179.985 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 86.4 mt-10 -56.87 -29.81 63.28 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.546 1.154 . . . . 71.140000000000001 110.324 179.973 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -75.17 -37.81 61.11 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.509 1.131 . . . . 72.120000000000005 109.268 179.974 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -65.58 -34.7 78.85 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.441 1.088 . . . . 73.209999999999994 109.309 -179.966 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -73.47 -32.31 64.25 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.53 1.144 . . . . 74.0 110.277 179.957 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 27' ' ' LEU . . . . . 0.682 ' O ' HD13 ' A' ' 27' ' ' LEU . 0.4 OUTLIER -72.44 -32.52 66.36 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.539 1.149 . . . . 74.329999999999998 109.333 -179.984 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 3.3 t70 -62.06 -45.08 95.11 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.448 1.092 . . . . 74.400000000000006 109.281 -179.989 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -61.42 -32.41 72.37 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.408 1.067 . . . . 63.409999999999997 109.333 179.969 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 30' ' ' TRP . . . . . 0.685 ' O ' HD23 ' A' ' 33' ' ' LEU . 86.0 t90 -65.04 -64.71 0.8 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.532 1.145 . . . . 75.540000000000006 107.992 -179.978 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.22 -28.07 38.58 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.531 1.144 . . . . 63.32 109.302 -179.951 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 0.8 OUTLIER -52.26 -32.12 35.72 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.565 1.165 . . . . 74.230000000000004 110.037 179.974 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 33' ' ' LEU . . . . . 0.685 HD23 ' O ' ' A' ' 30' ' ' TRP . 3.7 pp -52.72 -42.79 65.19 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.486 1.116 . . . . 61.140000000000001 109.304 179.992 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 74.2 m95 -63.23 -37.92 89.13 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.533 1.146 . . . . 73.239999999999995 108.025 179.996 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 45.2 m-80 . . . . . 0 C--N 1.324 -0.503 0 O-C-N 124.462 1.101 . . . . 71.349999999999994 109.354 179.925 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.011 0 N-CA-C 110.935 -0.866 . . . . 73.299999999999997 110.935 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 18.7 mm -87.22 97.95 6.88 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.484 0 O-C-N 124.442 0.73 . . . . 74.040000000000006 109.307 179.921 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 64.43 33.0 86.06 Favored Glycine 0 CA--C 1.53 0.998 0 O-C-N 124.539 1.149 . . . . 63.310000000000002 110.945 179.973 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -69.25 -25.74 64.43 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.537 0.786 . . . . 70.230000000000004 109.265 179.997 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 18.3 m-85 -59.73 -24.43 64.0 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.513 1.133 . . . . 74.299999999999997 110.952 -179.944 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -57.28 -33.41 65.34 Favored Glycine 0 CA--C 1.531 1.036 0 O-C-N 124.504 1.128 . . . . 72.439999999999998 110.948 -179.979 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -64.15 -28.71 69.95 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.512 0.772 . . . . 75.150000000000006 109.301 -179.955 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 1.8 tp -70.2 -25.87 63.61 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.557 1.16 . . . . 74.439999999999998 109.323 179.926 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -84.04 -23.89 50.51 Favored Glycine 0 CA--C 1.529 0.951 0 O-C-N 124.54 1.15 . . . . 72.109999999999999 111.023 179.97 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -85.71 -31.91 22.2 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.484 0.756 . . . . 74.329999999999998 110.942 -179.902 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -73.66 -34.4 64.92 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.544 1.153 . . . . 74.400000000000006 109.293 179.959 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -75.09 -16.7 60.55 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.427 1.079 . . . . 71.340000000000003 109.362 179.951 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -69.97 -44.81 68.7 Favored 'General case' 0 C--N 1.324 -0.514 0 O-C-N 124.554 1.159 . . . . 64.120000000000005 109.374 179.961 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -58.15 -17.62 31.4 Favored Glycine 0 CA--C 1.53 0.997 0 O-C-N 124.515 1.134 . . . . 74.519999999999996 110.98 179.977 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.3 OUTLIER -66.7 -31.76 72.63 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.451 0.736 . . . . 65.129999999999995 109.988 -179.966 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . 0.474 ' CD ' ' N ' ' A' ' 16' ' ' LYS . 0.0 OUTLIER -78.37 -47.75 17.0 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.45 1.094 . . . . 72.209999999999994 109.312 179.996 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 63.5 mttm . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.481 1.113 . . . . 64.219999999999999 109.26 -179.991 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 109.284 -0.636 . . . . 63.409999999999997 109.284 . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 3.7 m-20 -167.98 132.14 1.71 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.529 1.143 . . . . 74.310000000000002 109.331 -179.965 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 50.8 mt-10 -60.62 -38.57 85.17 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.541 1.15 . . . . 54.219999999999999 110.33 179.982 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 16.1 tt0 -63.5 -45.04 92.48 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.503 1.127 . . . . 74.120000000000005 110.313 179.999 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 6.7 mt-10 -65.29 -34.51 78.51 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.468 1.105 . . . . 73.299999999999997 110.257 179.975 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 2.9 tt -72.85 -35.86 67.32 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.481 1.113 . . . . 74.25 109.315 -179.956 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 17.7 tp -64.56 -45.62 86.31 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.456 1.098 . . . . 73.109999999999999 109.295 179.949 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 31.6 mt-10 -61.55 -31.71 71.76 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.516 1.135 . . . . 73.310000000000002 110.28 -179.98 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -80.58 -28.83 37.04 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.472 1.108 . . . . 74.519999999999996 109.307 -179.964 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -66.53 -57.18 7.84 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.49 1.119 . . . . 62.43 109.314 179.979 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -57.31 -37.4 72.41 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.542 1.151 . . . . 63.329999999999998 109.3 179.985 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 30' ' ' TRP . . . . . 0.677 ' O ' HD23 ' A' ' 33' ' ' LEU . 86.0 t90 -61.13 -64.69 0.87 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.548 1.155 . . . . 71.420000000000002 107.99 -179.996 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.14 -28.12 37.88 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.511 1.132 . . . . 63.439999999999998 109.293 179.975 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 1.7 t -52.3 -32.12 36.22 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.516 1.135 . . . . 73.209999999999994 109.964 -179.921 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 33' ' ' LEU . . . . . 0.677 HD23 ' O ' ' A' ' 30' ' ' TRP . 3.7 pp -52.68 -41.69 64.09 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.523 1.139 . . . . 73.310000000000002 109.38 179.961 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 55.9 m95 -59.96 -44.71 94.25 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.557 1.16 . . . . 64.109999999999999 108.009 179.973 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 35' ' ' ASN . . . . . 0.47 ' N ' ' ND2' ' A' ' 35' ' ' ASN . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.519 0 O-C-N 124.503 1.127 . . . . 75.150000000000006 109.336 179.981 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.045 0 N-CA-C 110.989 -0.844 . . . . 75.329999999999998 110.989 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 1.3 mp -106.11 -13.77 9.39 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.514 0 O-C-N 124.526 0.78 . . . . 74.420000000000002 109.332 179.99 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -54.21 104.0 0.21 Allowed Glycine 0 CA--C 1.531 1.065 0 O-C-N 124.512 1.132 . . . . 51.109999999999999 111.003 179.998 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -71.37 -32.45 68.5 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.515 0.773 . . . . 73.400000000000006 109.264 -179.974 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 0.9 OUTLIER -67.01 -36.61 82.51 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.509 1.131 . . . . 74.120000000000005 111.04 -179.983 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -70.26 -32.71 68.66 Favored Glycine 0 CA--C 1.531 1.042 0 O-C-N 124.565 1.165 . . . . 75.349999999999994 110.989 -179.961 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.51 ' O ' HD13 ' A' ' 7' ' ' LEU . 0.6 OUTLIER -54.55 -40.8 69.05 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.517 0.775 . . . . 63.310000000000002 109.237 -179.961 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 4.1 tp -58.29 -43.51 88.08 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.508 1.13 . . . . 71.519999999999996 109.298 -180.0 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -65.54 -47.82 74.12 Favored Glycine 0 CA--C 1.531 1.085 0 O-C-N 124.497 1.123 . . . . 53.140000000000001 110.988 -179.989 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . 0.441 ' O ' ' HB3' ' A' ' 13' ' ' ALA . 11.5 t80 -62.57 -31.07 71.82 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.533 0.784 . . . . 72.310000000000002 111.034 -179.973 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -72.45 -35.79 68.37 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.531 1.145 . . . . 74.129999999999995 109.304 179.941 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -66.92 -20.74 65.96 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.489 1.118 . . . . 72.400000000000006 109.259 -179.974 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . 0.441 ' HB3' ' O ' ' A' ' 10' ' ' PHE . . . -57.69 -22.57 46.86 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.532 1.145 . . . . 71.030000000000001 109.261 -179.941 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -86.02 -19.43 57.56 Favored Glycine 0 CA--C 1.53 1.0 0 O-C-N 124.516 1.135 . . . . 74.200000000000003 110.925 -179.958 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 35.0 t -66.72 -27.32 67.53 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.507 0.769 . . . . 73.049999999999997 110.023 179.998 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER -74.64 -47.5 31.71 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.526 1.142 . . . . 74.150000000000006 109.313 -179.997 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 16.9 mttt . . . . . 0 C--N 1.324 -0.543 0 O-C-N 124.48 1.113 . . . . 73.430000000000007 109.301 -179.997 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 3.2 mmtm . . . . . 0 N--CA 1.453 -0.32 0 N-CA-C 109.28 -0.637 . . . . 54.439999999999998 109.28 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . 0.541 ' O ' HD23 ' A' ' 24' ' ' LEU . 2.0 m120 -58.18 163.22 3.01 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.547 1.154 . . . . 72.510000000000005 109.306 -179.991 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 22.1 mp0 -65.46 -39.96 92.63 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.555 1.159 . . . . 71.519999999999996 110.278 -179.968 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 1.2 tt0 -61.94 -44.06 97.55 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.479 1.112 . . . . 72.409999999999997 110.252 -179.925 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 27.9 mm-40 -57.07 -30.81 64.61 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.527 1.142 . . . . 73.420000000000002 110.207 -179.981 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . 0.541 HD23 ' O ' ' A' ' 20' ' ' ASN . 4.1 mm? -72.79 -41.63 64.78 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.522 1.139 . . . . 71.140000000000001 109.316 -179.974 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -60.95 -27.58 68.34 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.442 1.089 . . . . 73.239999999999995 109.303 -179.996 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 26' ' ' GLU . . . . . 0.407 ' HG3' ' N ' ' A' ' 27' ' ' LEU . 0.0 OUTLIER -69.56 -32.05 70.6 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.515 1.134 . . . . 73.200000000000003 110.336 -179.992 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 27' ' ' LEU . . . . . 0.407 ' N ' ' HG3' ' A' ' 26' ' ' GLU . 0.1 OUTLIER -80.18 -29.85 38.73 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.443 1.09 . . . . 63.420000000000002 109.302 179.95 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 0.3 OUTLIER -67.63 -54.49 19.25 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.463 1.102 . . . . 72.439999999999998 109.253 -179.958 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 7.7 ptmm? -60.8 -36.49 79.17 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.533 1.146 . . . . 71.409999999999997 109.236 -179.917 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 30' ' ' TRP . . . . . 0.669 ' O ' HD23 ' A' ' 33' ' ' LEU . 85.8 t90 -61.71 -64.59 0.89 Allowed 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.539 1.15 . . . . 71.420000000000002 108.046 -179.964 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.21 -28.08 38.56 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.496 1.123 . . . . 73.120000000000005 109.326 179.948 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 1.7 t -52.21 -32.16 35.3 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.535 1.147 . . . . 75.420000000000002 109.996 -179.991 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 33' ' ' LEU . . . . . 0.669 HD23 ' O ' ' A' ' 30' ' ' TRP . 3.7 pp -52.69 -35.79 56.03 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.581 1.176 . . . . 63.130000000000003 109.288 -179.99 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 66.5 m95 -70.36 -56.68 6.1 Favored 'General case' 0 C--N 1.326 -0.424 0 N-CA-C 108.065 -1.087 . . . . 72.25 108.065 -179.997 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 1.3 m-80 . . . . . 0 C--N 1.325 -0.461 0 O-C-N 124.451 1.094 . . . . 73.129999999999995 109.32 179.943 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.056 0 N-CA-C 111.018 -0.833 . . . . 41.049999999999997 111.018 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 8.7 mm -75.98 -63.46 1.05 Allowed 'Isoleucine or valine' 0 C--N 1.325 -0.483 0 O-C-N 124.516 0.774 . . . . 74.109999999999999 109.287 -179.986 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -99.01 52.21 1.11 Allowed Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.49 1.119 . . . . 71.450000000000003 110.938 -179.962 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -74.49 -4.64 37.97 Favored 'General case' 0 C--N 1.323 -0.548 0 O-C-N 124.446 0.733 . . . . 64.099999999999994 109.318 179.981 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 6.5 m-85 -51.4 -46.38 62.83 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.477 1.111 . . . . 60.020000000000003 111.016 179.987 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -58.68 -57.92 17.31 Favored Glycine 0 CA--C 1.531 1.068 0 O-C-N 124.513 1.133 . . . . 61.329999999999998 110.981 -179.982 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.428 HD22 ' HA ' ' A' ' 7' ' ' LEU . 0.3 OUTLIER -49.48 -45.83 47.41 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.534 0.785 . . . . 74.409999999999997 109.298 -179.98 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 2.8 mp -54.29 -35.13 62.27 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.497 1.123 . . . . 71.420000000000002 109.289 179.979 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -63.41 -51.71 52.41 Favored Glycine 0 CA--C 1.529 0.965 0 O-C-N 124.486 1.116 . . . . 63.43 111.005 179.985 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 1.9 t80 -64.6 -35.26 80.43 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.518 0.775 . . . . 53.340000000000003 111.011 179.969 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 19.1 tp -73.09 -27.95 62.0 Favored 'General case' 0 C--N 1.324 -0.528 0 O-C-N 124.473 1.108 . . . . 64.349999999999994 109.329 179.951 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . 0.438 ' O ' ' CD ' ' A' ' 16' ' ' LYS . . . -69.89 -17.35 63.35 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.506 1.129 . . . . 73.519999999999996 109.274 -179.989 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -57.72 -27.92 63.4 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.508 1.13 . . . . 74.530000000000001 109.264 -179.974 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -85.85 -17.9 60.71 Favored Glycine 0 CA--C 1.529 0.948 0 O-C-N 124.558 1.161 . . . . 64.530000000000001 111.086 179.961 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 7.7 t -65.07 -20.18 66.35 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.475 0.75 . . . . 73.430000000000007 109.991 -179.972 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . 0.438 ' CD ' ' O ' ' A' ' 12' ' ' ALA . 0.8 OUTLIER -73.15 -21.44 60.7 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.461 1.1 . . . . 71.340000000000003 109.299 179.95 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 23.2 mtpt . . . . . 0 C--N 1.326 -0.444 0 O-C-N 124.438 1.086 . . . . 75.340000000000003 109.349 179.965 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 13.9 mtmm . . . . . 0 N--CA 1.453 -0.3 0 N-CA-C 109.281 -0.637 . . . . 64.120000000000005 109.281 . . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 1.0 OUTLIER -113.11 153.6 27.95 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.556 1.16 . . . . 72.239999999999995 109.258 -179.984 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 1.4 tt0 -49.41 -38.26 28.44 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.511 1.132 . . . . 65.219999999999999 110.371 179.943 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 1.1 tp60 -59.32 -51.77 68.51 Favored 'General case' 0 C--N 1.327 -0.412 0 O-C-N 124.506 1.129 . . . . 51.149999999999999 110.297 179.981 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 0.8 OUTLIER -54.43 -34.72 61.93 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.473 1.108 . . . . 71.519999999999996 110.265 -179.98 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -71.83 -38.98 70.06 Favored 'General case' 0 C--N 1.324 -0.532 0 O-C-N 124.571 1.169 . . . . 55.329999999999998 109.261 -179.958 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -61.16 -36.71 80.54 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.564 1.165 . . . . 63.039999999999999 109.266 -179.927 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -73.64 -40.6 63.63 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.553 1.158 . . . . 54.530000000000001 110.31 179.951 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 27' ' ' LEU . . . . . 0.418 HD22 ' HA ' ' A' ' 27' ' ' LEU . 0.2 OUTLIER -60.63 -30.24 69.75 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.494 1.121 . . . . 72.540000000000006 109.299 -179.989 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 41.9 t0 -62.46 -47.09 85.54 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.534 1.146 . . . . 72.129999999999995 109.298 179.987 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 7.1 mtpp -64.74 -30.02 71.02 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.5 1.125 . . . . 73.049999999999997 109.345 -179.995 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 30' ' ' TRP . . . . . 0.685 ' O ' HD23 ' A' ' 33' ' ' LEU . 85.6 t90 -66.03 -64.74 0.79 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.472 1.108 . . . . 62.299999999999997 108.06 179.928 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.16 -28.1 38.02 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.504 1.127 . . . . 64.439999999999998 109.305 179.947 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -52.27 -32.15 35.97 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.419 1.074 . . . . 31.350000000000001 109.976 -179.94 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 33' ' ' LEU . . . . . 0.685 HD23 ' O ' ' A' ' 30' ' ' TRP . 3.7 pp -52.7 -36.25 56.96 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.43 1.081 . . . . 53.43 109.247 179.962 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 46.0 m95 -67.65 -51.74 46.34 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.51 1.131 . . . . 54.420000000000002 108.009 -179.986 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.464 0 O-C-N 124.465 1.103 . . . . 74.510000000000005 109.266 -179.936 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.98 0 N-CA-C 111.036 -0.825 . . . . 74.239999999999995 111.036 . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 3.0 mt -102.17 116.12 45.25 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.48 0 O-C-N 124.442 0.731 . . . . 62.43 109.33 -179.982 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 156.95 46.28 0.01 OUTLIER Glycine 0 CA--C 1.53 1.028 0 O-C-N 124.523 1.139 . . . . 71.349999999999994 111.022 -179.998 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -68.2 -12.14 60.46 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.574 0.808 . . . . 73.409999999999997 109.257 -179.973 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 5.1 t80 -80.0 -1.14 38.37 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.508 1.13 . . . . 73.099999999999994 111.035 179.952 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -84.89 -25.93 39.53 Favored Glycine 0 CA--C 1.531 1.047 0 O-C-N 124.469 1.105 . . . . 71.430000000000007 110.958 -179.986 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -70.58 -31.58 68.64 Favored 'General case' 0 C--N 1.326 -0.441 0 O-C-N 124.486 0.756 . . . . 73.310000000000002 109.305 179.975 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -67.92 -30.79 70.2 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.493 1.121 . . . . 75.209999999999994 109.332 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -73.95 -30.8 60.81 Favored Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.525 1.14 . . . . 71.340000000000003 111.036 179.969 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.1 OUTLIER -85.7 -32.99 21.63 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.458 0.74 . . . . 73.299999999999997 111.006 -179.993 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 2.4 tp -63.97 -38.22 90.27 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.42 1.075 . . . . 75.230000000000004 109.261 179.961 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -61.88 -30.95 71.21 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.492 1.12 . . . . 72.019999999999996 109.315 -179.954 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -68.13 -41.96 80.89 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.536 1.148 . . . . 72.219999999999999 109.317 -179.964 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -66.35 -24.67 72.27 Favored Glycine 0 CA--C 1.53 1.001 0 O-C-N 124.516 1.135 . . . . 71.530000000000001 110.953 179.957 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.4 OUTLIER -71.79 -21.24 61.74 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.461 0.742 . . . . 62.229999999999997 109.998 -179.995 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 8.1 mmtt -54.55 -23.9 18.61 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.507 1.13 . . . . 65.040000000000006 109.247 -179.933 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 10.6 mttt . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.519 1.137 . . . . 72.430000000000007 109.305 179.963 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.304 0 N-CA-C 109.312 -0.625 . . . . 70.25 109.312 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 1.3 m120 -121.69 132.12 54.47 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.504 1.128 . . . . 55.340000000000003 109.305 -179.999 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -64.48 -39.75 94.4 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.497 1.123 . . . . 74.420000000000002 110.309 179.995 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 2.6 tt0 -62.4 -48.59 79.03 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.55 1.156 . . . . 53.140000000000001 110.267 179.995 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -53.84 -30.14 44.09 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.495 1.122 . . . . 71.310000000000002 110.336 179.985 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -74.58 -50.21 18.8 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.553 1.158 . . . . 74.239999999999995 109.284 -179.967 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 12.3 tp -55.77 -33.31 64.23 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.481 1.113 . . . . 64.420000000000002 109.329 -179.991 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 13.2 mm-40 -66.25 -35.86 81.5 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.517 1.136 . . . . 73.109999999999999 110.312 -179.996 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -79.58 -29.38 41.22 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.496 1.123 . . . . 71.439999999999998 109.322 179.98 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 2.1 t0 -65.87 -55.64 15.97 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.533 1.146 . . . . 71.409999999999997 109.326 179.981 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -57.65 -36.99 72.59 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.558 1.161 . . . . 63.109999999999999 109.303 179.988 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 30' ' ' TRP . . . . . 0.67 ' O ' HD23 ' A' ' 33' ' ' LEU . 85.9 t90 -61.74 -64.69 0.86 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.523 1.139 . . . . 74.349999999999994 107.988 179.999 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.2 -28.03 38.05 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.516 1.135 . . . . 33.329999999999998 109.303 -179.997 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 1.5 t -52.25 -32.18 35.77 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.468 1.105 . . . . 74.319999999999993 110.006 -179.987 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 33' ' ' LEU . . . . . 0.67 HD23 ' O ' ' A' ' 30' ' ' TRP . 3.8 pp -52.73 -44.17 66.2 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.477 1.11 . . . . 74.140000000000001 109.274 -179.975 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 59.1 m95 -55.49 -56.28 22.1 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.591 1.182 . . . . 75.409999999999997 107.962 -179.917 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 2.1 m-80 . . . . . 0 C--N 1.325 -0.459 0 O-C-N 124.467 1.104 . . . . 40.210000000000001 109.301 -179.994 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.974 0 N-CA-C 110.984 -0.846 . . . . 74.430000000000007 110.984 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . 0.468 HG22 ' N ' ' A' ' 3' ' ' GLY . 85.3 mt -95.63 -87.06 0.13 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.513 0 O-C-N 124.495 0.762 . . . . 72.340000000000003 109.285 179.946 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . 0.468 ' N ' HG22 ' A' ' 2' ' ' ILE . . . 63.24 71.84 0.77 Allowed Glycine 0 CA--C 1.53 1.002 0 O-C-N 124.524 1.14 . . . . 62.240000000000002 111.006 -179.99 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -72.36 -21.78 61.25 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.494 0.761 . . . . 51.219999999999999 109.3 -179.978 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 10.9 m-30 -63.73 -19.57 65.05 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.473 1.108 . . . . 72.349999999999994 110.974 179.968 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -66.34 -47.73 68.92 Favored Glycine 0 CA--C 1.531 1.054 0 O-C-N 124.534 1.146 . . . . 72.150000000000006 111.0 -179.938 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.5 OUTLIER -66.43 -30.97 71.45 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.515 0.774 . . . . 72.329999999999998 109.297 179.981 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 22.5 tp -56.89 -42.43 79.86 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.499 1.125 . . . . 70.310000000000002 109.299 -179.948 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -69.15 -33.36 73.76 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.59 1.182 . . . . 71.099999999999994 111.016 179.965 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.6 OUTLIER -70.76 -31.75 68.66 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.481 0.754 . . . . 60.100000000000001 110.966 179.955 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 3.7 tp -71.58 -41.19 69.31 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.576 1.173 . . . . 62.109999999999999 109.303 -179.942 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -75.85 -23.33 55.68 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.519 1.137 . . . . 60.229999999999997 109.345 179.972 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -59.52 -24.01 63.3 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.494 1.121 . . . . 73.239999999999995 109.362 179.959 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -59.17 -28.56 64.31 Favored Glycine 0 CA--C 1.531 1.062 0 O-C-N 124.502 1.126 . . . . 71.409999999999997 110.99 179.999 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 2.6 m -79.94 -24.93 40.67 Favored 'General case' 0 C--N 1.326 -0.414 0 O-C-N 124.469 0.746 . . . . 41.420000000000002 110.017 179.982 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 1.3 mmmm -78.34 -58.82 3.05 Favored 'General case' 0 C--N 1.324 -0.531 0 O-C-N 124.475 1.11 . . . . 61.109999999999999 109.242 -179.981 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.469 1.106 . . . . 74.329999999999998 109.321 179.966 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 8.4 mtmm . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 109.308 -0.627 . . . . 73.420000000000002 109.308 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -174.84 179.52 1.63 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.502 1.126 . . . . 72.530000000000001 109.325 179.962 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 13.3 mt-10 -68.29 -38.45 81.66 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.521 1.138 . . . . 62.340000000000003 110.371 179.963 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 47.5 tt0 -51.48 -47.1 63.29 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.528 1.143 . . . . 54.399999999999999 110.29 179.955 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 5.7 mm-40 -62.6 -31.75 72.63 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.445 1.091 . . . . 74.319999999999993 110.217 -179.91 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -73.02 -32.78 65.33 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.555 1.159 . . . . 73.140000000000001 109.318 -179.959 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 5.7 mp -66.68 -30.39 70.63 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.473 1.108 . . . . 73.400000000000006 109.286 179.986 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -73.4 -38.77 65.49 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.49 1.119 . . . . 65.209999999999994 110.318 179.992 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -65.4 -31.75 73.02 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.499 1.125 . . . . 70.450000000000003 109.29 179.975 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -63.25 -44.74 94.33 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.454 1.096 . . . . 74.150000000000006 109.23 -179.914 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -70.98 -30.01 66.16 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.544 1.152 . . . . 72.319999999999993 109.273 -179.991 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 30' ' ' TRP . . . . . 0.672 ' O ' HD23 ' A' ' 33' ' ' LEU . 85.9 t90 -64.76 -64.73 0.8 Allowed 'General case' 0 C--N 1.325 -0.481 0 N-CA-C 108.02 -1.104 . . . . 71.439999999999998 108.02 179.983 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.18 -28.02 37.87 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.513 1.133 . . . . 62.509999999999998 109.312 -179.998 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 1.9 t -52.22 -32.22 35.7 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.519 1.137 . . . . 60.43 109.998 179.99 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 33' ' ' LEU . . . . . 0.672 HD23 ' O ' ' A' ' 30' ' ' TRP . 3.7 pp -52.71 -41.91 64.37 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.586 1.179 . . . . 74.109999999999999 109.337 -179.974 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 63.0 m95 -61.98 -52.17 65.09 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.514 1.134 . . . . 75.329999999999998 108.018 179.988 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 7.7 p30 . . . . . 0 C--N 1.325 -0.483 0 O-C-N 124.452 1.095 . . . . 61.240000000000002 109.289 179.964 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.013 0 N-CA-C 110.988 -0.845 . . . . 75.310000000000002 110.988 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 9.2 mt -88.69 131.22 36.65 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.482 0 O-C-N 124.53 0.782 . . . . 42.420000000000002 109.265 -179.928 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 174.93 143.45 4.49 Favored Glycine 0 CA--C 1.53 1.017 0 O-C-N 124.43 1.081 . . . . 44.109999999999999 111.022 179.986 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -68.79 -22.76 64.25 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.483 0.755 . . . . 75.150000000000006 109.282 179.999 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 5' ' ' PHE . . . . . 0.406 ' CG ' ' N ' ' A' ' 6' ' ' GLY . 1.7 p90 -57.31 -32.77 67.02 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.503 1.127 . . . . 74.450000000000003 111.005 -179.98 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . 0.406 ' N ' ' CG ' ' A' ' 5' ' ' PHE . . . -70.58 -29.18 69.99 Favored Glycine 0 CA--C 1.529 0.957 0 O-C-N 124.548 1.155 . . . . 74.319999999999993 110.955 -179.963 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.425 HD22 ' HA ' ' A' ' 7' ' ' LEU . 0.2 OUTLIER -84.96 -25.78 27.59 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.469 0.746 . . . . 65.430000000000007 109.343 179.963 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 33.7 tp -61.46 -51.11 70.06 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.507 1.129 . . . . 73.530000000000001 109.34 179.975 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -59.57 -31.46 70.87 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.567 1.167 . . . . 72.299999999999997 110.978 -179.934 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . 0.496 ' CD2' ' O ' ' A' ' 10' ' ' PHE . 2.0 t80 -79.27 -31.79 43.48 Favored 'General case' 0 C--N 1.323 -0.545 0 O-C-N 124.521 0.777 . . . . 54.420000000000002 110.952 -179.989 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.54 ' O ' HD23 ' A' ' 11' ' ' LEU . 0.4 OUTLIER -61.67 -45.37 94.31 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.473 1.108 . . . . 64.299999999999997 109.333 179.983 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -54.18 -48.87 70.47 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.523 1.139 . . . . 64.200000000000003 109.291 179.964 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -65.8 -25.01 67.04 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.48 1.113 . . . . 72.439999999999998 109.24 -179.961 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -74.07 -25.59 70.89 Favored Glycine 0 CA--C 1.53 1.015 0 O-C-N 124.52 1.138 . . . . 73.430000000000007 110.991 -179.914 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 24.7 t -67.6 -66.31 0.58 Allowed 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.468 0.746 . . . . 72.120000000000005 110.023 179.965 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 7.7 mmtp -55.97 -30.39 61.69 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.502 1.127 . . . . 75.319999999999993 109.286 -179.959 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 2.9 mttm . . . . . 0 C--N 1.324 -0.506 0 O-C-N 124.528 1.143 . . . . 70.129999999999995 109.326 179.998 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 4.1 mttt . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 109.306 -0.627 . . . . 72.430000000000007 109.306 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER -161.06 143.68 12.56 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.506 1.129 . . . . 74.25 109.332 179.955 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 2.2 mt-10 -59.73 -39.37 84.48 Favored 'General case' 0 C--N 1.324 -0.537 0 O-C-N 124.458 1.099 . . . . 73.310000000000002 110.258 -179.973 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 20.5 tt0 -51.19 -45.02 61.68 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.493 1.121 . . . . 73.430000000000007 110.313 -179.946 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 16.2 mt-10 -62.89 -29.99 71.19 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.459 1.099 . . . . 63.520000000000003 110.295 179.993 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -73.41 -41.78 62.9 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.512 1.133 . . . . 73.549999999999997 109.294 179.964 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -58.17 -50.1 74.72 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.572 1.17 . . . . 73.109999999999999 109.312 179.985 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 26' ' ' GLU . . . . . 0.405 ' HG3' ' N ' ' A' ' 27' ' ' LEU . 0.1 OUTLIER -61.57 -31.72 71.77 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.566 1.166 . . . . 75.019999999999996 110.311 -179.981 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 27' ' ' LEU . . . . . 0.405 ' N ' ' HG3' ' A' ' 26' ' ' GLU . 0.1 OUTLIER -64.2 -48.24 76.65 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.435 1.084 . . . . 75.349999999999994 109.269 -179.969 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 0.1 OUTLIER -54.5 -34.59 61.93 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.48 1.112 . . . . 74.439999999999998 109.281 179.988 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 1.8 mttt -74.81 -31.35 61.69 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.545 1.153 . . . . 53.240000000000002 109.329 179.981 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 30' ' ' TRP . . . . . 0.69 ' O ' HD23 ' A' ' 33' ' ' LEU . 86.0 t90 -69.93 -64.7 0.83 Allowed 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.51 1.131 . . . . 61.229999999999997 108.05 179.99 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.18 -28.12 38.4 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.453 1.096 . . . . 44.420000000000002 109.292 179.979 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -52.22 -32.09 35.08 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.465 1.103 . . . . 72.230000000000004 110.037 180.0 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 33' ' ' LEU . . . . . 0.69 HD23 ' O ' ' A' ' 30' ' ' TRP . 3.8 pp -52.79 -37.46 59.76 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.54 1.15 . . . . 62.509999999999998 109.316 179.989 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 77.1 m95 -69.88 -56.27 7.52 Favored 'General case' 0 C--N 1.325 -0.469 0 N-CA-C 107.965 -1.124 . . . . 70.340000000000003 107.965 179.998 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 35' ' ' ASN . . . . . 0.482 ' N ' ' ND2' ' A' ' 35' ' ' ASN . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.489 0 O-C-N 124.538 1.148 . . . . 62.149999999999999 109.242 -179.96 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.018 0 N-CA-C 111.012 -0.835 . . . . 60.039999999999999 111.012 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 64.4 mt -71.81 -78.97 0.04 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.496 0 O-C-N 124.57 0.806 . . . . 72.200000000000003 109.329 179.974 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 138.63 83.49 0.1 Allowed Glycine 0 CA--C 1.53 0.972 0 O-C-N 124.456 1.097 . . . . 71.420000000000002 110.974 179.984 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -66.68 -36.95 83.73 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.469 0.746 . . . . 74.140000000000001 109.35 179.923 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 1.8 m-85 -50.89 -40.3 56.27 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.463 1.102 . . . . 74.120000000000005 110.991 179.921 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -67.41 -39.46 91.51 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.562 1.164 . . . . 61.119999999999997 110.951 -179.977 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -64.9 -23.75 67.32 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.478 0.752 . . . . 73.230000000000004 109.298 179.98 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 2.1 mt -70.5 -24.08 62.78 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.488 1.117 . . . . 72.519999999999996 109.287 -179.984 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -91.6 -29.65 11.77 Favored Glycine 0 CA--C 1.53 0.979 0 O-C-N 124.519 1.137 . . . . 73.420000000000002 111.036 179.964 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . 0.426 ' O ' ' HB3' ' A' ' 13' ' ' ALA . 0.2 OUTLIER -81.24 -31.79 33.64 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.546 0.792 . . . . 61.439999999999998 111.037 179.973 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 1.3 tp -66.83 -40.34 87.94 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.468 1.105 . . . . 74.209999999999994 109.215 -179.961 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -65.18 -23.9 67.23 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.543 1.152 . . . . 62.119999999999997 109.279 -179.961 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . 0.426 ' HB3' ' O ' ' A' ' 10' ' ' PHE . . . -71.31 -52.69 17.43 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.536 1.148 . . . . 52.219999999999999 109.32 179.984 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -62.91 -28.28 71.66 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.511 1.132 . . . . 64.439999999999998 111.032 179.969 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 5.9 m -53.45 -27.24 23.75 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.542 0.789 . . . . 73.140000000000001 110.021 179.991 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.5 OUTLIER -63.93 -39.71 94.78 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.535 1.147 . . . . 63.25 109.33 179.964 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 11.3 mmtp . . . . . 0 C--N 1.324 -0.512 0 O-C-N 124.509 1.13 . . . . 75.549999999999997 109.385 179.917 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 1.9 mtmp? . . . . . 0 N--CA 1.453 -0.29 0 N-CA-C 109.344 -0.613 . . . . 74.209999999999994 109.344 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -129.59 177.56 7.13 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.469 1.106 . . . . 73.319999999999993 109.346 179.973 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 13.4 mt-10 -58.81 -41.1 85.99 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.486 1.116 . . . . 75.349999999999994 110.241 179.995 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 33.7 tt0 -53.02 -55.02 26.84 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.518 1.136 . . . . 74.450000000000003 110.249 -179.955 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 6.4 mt-10 -55.71 -34.63 65.28 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.525 1.141 . . . . 72.030000000000001 110.348 179.977 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -67.3 -41.04 86.03 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.494 1.121 . . . . 73.439999999999998 109.319 179.97 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -58.22 -28.8 65.18 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.536 1.148 . . . . 75.129999999999995 109.312 179.991 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 6.7 mt-10 -72.45 -43.23 64.05 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.483 1.115 . . . . 72.549999999999997 110.351 179.943 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 27' ' ' LEU . . . . . 0.446 HD22 ' HA ' ' A' ' 27' ' ' LEU . 0.2 OUTLIER -55.2 -31.95 61.84 Favored 'General case' 0 C--N 1.326 -0.431 0 O-C-N 124.565 1.165 . . . . 64.140000000000001 109.304 -179.992 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 7.3 t0 -61.57 -42.68 99.2 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.409 1.068 . . . . 62.310000000000002 109.235 -179.916 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 4.8 mmmt -66.48 -32.0 73.09 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.556 1.16 . . . . 62.219999999999999 109.358 -179.996 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 30' ' ' TRP . . . . . 0.683 ' O ' HD23 ' A' ' 33' ' ' LEU . 86.0 t90 -63.91 -64.83 0.79 Allowed 'General case' 0 C--N 1.325 -0.479 0 N-CA-C 107.962 -1.125 . . . . 75.5 107.962 179.943 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.12 -28.15 37.82 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.48 1.112 . . . . 73.439999999999998 109.262 -179.946 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 2.8 t -52.26 -32.13 35.79 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.515 1.134 . . . . 71.439999999999998 109.983 -179.915 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 33' ' ' LEU . . . . . 0.683 HD23 ' O ' ' A' ' 30' ' ' TRP . 3.7 pp -52.62 -36.54 56.68 Favored 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.44 1.087 . . . . 63.439999999999998 109.39 179.947 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 74.9 m95 -70.69 -45.66 64.61 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.495 1.122 . . . . 75.519999999999996 107.991 -179.98 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER . . . . . 0 C--N 1.325 -0.475 0 O-C-N 124.506 1.129 . . . . 72.530000000000001 109.305 179.991 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.941 0 N-CA-C 111.011 -0.836 . . . . 60.210000000000001 111.011 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 11.9 mm -66.67 -51.31 57.81 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.479 0 O-C-N 124.419 0.717 . . . . 45.020000000000003 109.343 -179.998 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 129.17 -4.98 6.38 Favored Glycine 0 CA--C 1.53 1.016 0 O-C-N 124.43 1.081 . . . . 44.409999999999997 110.979 179.96 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -74.89 -5.76 45.43 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.528 0.781 . . . . 33.119999999999997 109.321 -179.973 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 17.4 m-85 -74.22 -21.7 59.68 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.468 1.105 . . . . 62.439999999999998 110.984 179.984 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -68.19 -52.96 24.46 Favored Glycine 0 CA--C 1.53 0.996 0 O-C-N 124.443 1.089 . . . . 64.430000000000007 111.021 179.99 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.8 OUTLIER -54.27 -27.44 35.11 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.538 0.787 . . . . 74.099999999999994 109.289 -179.999 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 1.1 mp -63.84 -46.0 86.98 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.427 1.08 . . . . 73.450000000000003 109.344 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -57.51 -31.93 63.98 Favored Glycine 0 CA--C 1.53 1.031 0 O-C-N 124.457 1.098 . . . . 65.019999999999996 110.976 -179.965 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.3 OUTLIER -82.71 -30.79 28.88 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.529 0.782 . . . . 73.030000000000001 110.94 179.977 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.407 HD22 ' O ' ' A' ' 11' ' ' LEU . 2.1 tm? -66.51 -37.83 85.92 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.479 1.112 . . . . 70.540000000000006 109.317 -179.959 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -61.52 -25.38 67.24 Favored 'General case' 0 C--N 1.326 -0.453 0 O-C-N 124.491 1.12 . . . . 64.439999999999998 109.342 179.987 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -73.41 -24.03 60.22 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.469 1.105 . . . . 62.310000000000002 109.299 179.931 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -60.42 -31.09 73.08 Favored Glycine 0 CA--C 1.53 0.999 0 O-C-N 124.511 1.132 . . . . 62.219999999999999 111.026 -179.975 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 21.5 p -62.85 -19.57 64.25 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.575 0.809 . . . . 32.240000000000002 109.983 -179.96 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . 0.402 ' O ' ' C ' ' A' ' 17' ' ' LYS . 6.3 mmtp -58.37 -21.29 49.58 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.403 1.064 . . . . 71.340000000000003 109.276 179.991 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . 0.793 ' CD ' HN62 ' A' ' 18' ' ' ACA . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.519 0 O-C-N 124.54 1.15 . . . . 72.450000000000003 109.372 179.928 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 18' ' ' ACA . . . . . 0.793 HN62 ' CD ' ' A' ' 17' ' ' LYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 1.7 mtpt . . . . . 0 N--CA 1.453 -0.314 0 N-CA-C 109.304 -0.628 . . . . 75.129999999999995 109.304 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 2.3 t-20 -141.88 153.63 44.57 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.481 1.113 . . . . 72.540000000000006 109.281 179.995 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 55.7 mt-10 -54.13 -39.02 66.07 Favored 'General case' 0 C--N 1.326 -0.439 0 O-C-N 124.531 1.144 . . . . 72.019999999999996 110.366 -179.979 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 5.4 mt-30 -62.77 -41.47 99.25 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.525 1.141 . . . . 63.32 110.279 179.967 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 1.2 mt-10 -67.16 -34.85 78.44 Favored 'General case' 0 C--N 1.324 -0.541 0 O-C-N 124.562 1.164 . . . . 73.549999999999997 110.287 179.98 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 5.8 mp -69.45 -45.86 68.09 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.483 1.114 . . . . 72.329999999999998 109.337 -179.989 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -54.22 -45.5 72.27 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.49 1.119 . . . . 63.409999999999997 109.33 179.954 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 1.2 mm-40 -65.0 -46.72 80.22 Favored 'General case' 0 C--N 1.324 -0.505 0 O-C-N 124.583 1.177 . . . . 72.25 110.276 179.977 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -58.65 -29.3 66.45 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.517 1.136 . . . . 71.510000000000005 109.361 179.941 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 3.5 t0 -68.7 -49.5 58.45 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.46 1.1 . . . . 73.540000000000006 109.3 -179.961 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 9.2 mttm -65.7 -30.33 70.99 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.55 1.156 . . . . 63.5 109.325 179.948 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 30' ' ' TRP . . . . . 0.689 ' O ' HD23 ' A' ' 33' ' ' LEU . 85.9 t90 -64.85 -64.72 0.8 Allowed 'General case' 0 C--N 1.325 -0.484 0 N-CA-C 107.98 -1.119 . . . . 71.420000000000002 107.98 179.987 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.18 -28.08 38.1 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.448 1.093 . . . . 21.23 109.286 -179.942 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 1.4 t -52.29 -32.01 35.55 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.562 1.164 . . . . 61.43 110.049 -179.993 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 33' ' ' LEU . . . . . 0.689 HD23 ' O ' ' A' ' 30' ' ' TRP . 3.7 pp -52.8 -41.1 63.82 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.518 1.136 . . . . 73.209999999999994 109.308 179.971 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 57.8 m95 -59.24 -64.43 0.94 Allowed 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.548 1.155 . . . . 73.25 108.013 179.989 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 35' ' ' ASN . . . . . 0.455 ' ND2' ' H ' ' A' ' 35' ' ' ASN . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.477 0 O-C-N 124.546 1.153 . . . . 74.209999999999994 109.336 179.949 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.978 0 N-CA-C 111.021 -0.832 . . . . 73.530000000000001 111.021 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 1.0 OUTLIER -111.18 -54.01 5.33 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.505 0.767 . . . . 44.200000000000003 109.312 -179.963 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -163.16 121.56 1.03 Allowed Glycine 0 CA--C 1.531 1.046 0 O-C-N 124.42 1.075 . . . . 74.239999999999995 110.979 179.954 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -74.5 -10.83 59.94 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.555 0.797 . . . . 74.120000000000005 109.271 179.99 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 36.9 m-85 -61.8 -54.89 36.13 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.472 1.107 . . . . 72.120000000000005 110.958 -179.909 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -61.0 -31.4 76.4 Favored Glycine 0 CA--C 1.529 0.951 0 O-C-N 124.516 1.135 . . . . 73.340000000000003 111.024 179.966 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 1.3 tp -74.77 -27.08 60.18 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.552 0.795 . . . . 72.030000000000001 109.305 179.983 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 2.2 tm? -69.91 -29.2 66.32 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.481 1.113 . . . . 55.32 109.266 -179.972 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -73.08 -30.93 62.35 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.527 1.142 . . . . 71.310000000000002 111.078 179.962 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . 0.526 ' CD1' ' C ' ' A' ' 10' ' ' PHE . 0.0 OUTLIER -85.71 -37.27 19.56 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.516 0.774 . . . . 75.040000000000006 110.967 179.97 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.693 ' C ' HD13 ' A' ' 11' ' ' LEU . 1.0 OUTLIER -61.13 -46.25 91.32 Favored 'General case' 0 C--N 1.324 -0.52 0 O-C-N 124.458 1.099 . . . . 60.43 109.259 179.996 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . 0.406 ' N ' HD13 ' A' ' 11' ' ' LEU . . . -68.25 -27.9 66.75 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.447 1.092 . . . . 70.519999999999996 109.362 179.991 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -73.76 -28.57 61.74 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.556 1.16 . . . . 45.130000000000003 109.227 -179.954 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -83.89 -42.73 7.52 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.503 1.127 . . . . 54.340000000000003 110.998 179.994 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -51.61 -36.94 47.84 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.528 0.781 . . . . 73.450000000000003 109.972 -179.992 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 16.0 mmmt -70.06 -27.55 64.72 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.523 1.139 . . . . 61.409999999999997 109.28 -179.976 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.524 0 O-C-N 124.451 1.094 . . . . 71.230000000000004 109.334 179.978 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 18' ' ' ACA . . . . . 0.52 ' C6 ' ' C2 ' ' A' ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 6.9 mmtt . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 109.283 -0.636 . . . . 73.540000000000006 109.283 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 1.5 t30 -116.83 157.33 25.77 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.55 1.156 . . . . 60.549999999999997 109.261 179.993 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 1.6 tt0 -49.98 -39.45 41.03 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.509 1.13 . . . . 74.140000000000001 110.336 -179.942 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 11.3 mp0 -51.67 -54.17 31.01 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.431 1.082 . . . . 71.329999999999998 110.275 179.937 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 0.6 OUTLIER -53.83 -31.07 47.99 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.515 1.134 . . . . 75.129999999999995 110.232 -179.884 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 7.3 mp -75.05 -35.83 61.87 Favored 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.552 1.157 . . . . 73.230000000000004 109.278 -179.966 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 1.0 OUTLIER -69.93 -26.68 64.25 Favored 'General case' 0 C--N 1.326 -0.422 0 O-C-N 124.475 1.11 . . . . 72.310000000000002 109.311 179.997 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -59.35 -46.97 87.16 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.528 1.142 . . . . 73.329999999999998 110.36 179.973 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -51.65 -33.26 32.8 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.51 1.131 . . . . 72.409999999999997 109.239 179.99 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 39.2 t0 -62.75 -49.19 75.99 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.512 1.132 . . . . 53.020000000000003 109.251 -179.956 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 11.6 mttm -59.91 -31.67 70.04 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.54 1.15 . . . . 62.200000000000003 109.317 -179.968 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 30' ' ' TRP . . . . . 0.678 ' O ' HD23 ' A' ' 33' ' ' LEU . 85.8 t90 -66.31 -64.71 0.8 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.506 1.129 . . . . 75.219999999999999 107.97 -179.995 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.17 -28.09 38.09 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.553 1.158 . . . . 62.43 109.337 179.979 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 1.1 p -52.17 -32.2 34.95 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.542 1.151 . . . . 75.340000000000003 110.021 179.947 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 33' ' ' LEU . . . . . 0.678 HD23 ' O ' ' A' ' 30' ' ' TRP . 3.7 pp -52.77 -41.64 64.26 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.506 1.129 . . . . 64.25 109.303 -179.968 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 76.1 m95 -64.58 -41.53 96.21 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.505 1.128 . . . . 71.200000000000003 107.973 -179.993 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 C--N 1.325 -0.469 0 O-C-N 124.54 1.15 . . . . 74.450000000000003 109.333 -179.97 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.953 0 N-CA-C 111.039 -0.824 . . . . 14.41 111.039 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 2.3 tt -90.02 167.04 1.73 Allowed 'Isoleucine or valine' 0 C--N 1.324 -0.503 0 O-C-N 124.533 0.784 . . . . 62.310000000000002 109.35 179.951 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 148.08 138.57 3.07 Favored Glycine 0 CA--C 1.528 0.905 0 O-C-N 124.491 1.119 . . . . 51.350000000000001 111.013 -179.996 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -78.41 -4.58 48.99 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.461 0.742 . . . . 64.439999999999998 109.358 179.954 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 29.7 m-85 -62.53 -59.88 4.33 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.535 1.147 . . . . 71.329999999999998 111.003 179.986 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -64.03 -45.93 92.62 Favored Glycine 0 CA--C 1.53 0.991 0 O-C-N 124.581 1.176 . . . . 71.409999999999997 110.945 -179.983 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -50.93 -30.69 15.48 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.452 0.736 . . . . 52.100000000000001 109.309 -179.966 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 2.9 tp -65.07 -40.98 95.46 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.478 1.111 . . . . 74.329999999999998 109.332 179.987 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -77.34 -28.62 57.57 Favored Glycine 0 CA--C 1.53 1.013 0 O-C-N 124.501 1.126 . . . . 62.130000000000003 110.948 179.994 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 25.6 t80 -75.19 -16.2 60.51 Favored 'General case' 0 C--N 1.324 -0.523 0 O-C-N 124.439 0.729 . . . . 73.329999999999998 111.015 179.988 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.594 ' O ' HD23 ' A' ' 11' ' ' LEU . 6.1 tt -72.98 -43.9 61.68 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.481 1.113 . . . . 70.329999999999998 109.286 -179.932 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -57.99 -42.64 85.56 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.475 1.11 . . . . 75.129999999999995 109.329 179.939 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -52.03 -44.52 64.23 Favored 'General case' 0 C--N 1.326 -0.427 0 O-C-N 124.536 1.147 . . . . 65.310000000000002 109.355 179.982 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -61.21 -28.78 69.7 Favored Glycine 0 CA--C 1.53 0.983 0 O-C-N 124.444 1.09 . . . . 73.340000000000003 110.999 179.963 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -72.08 -47.81 48.7 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.562 0.801 . . . . 62.439999999999998 109.937 -179.969 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 8.9 mmtt -58.55 -35.52 72.46 Favored 'General case' 0 C--N 1.324 -0.535 0 O-C-N 124.509 1.131 . . . . 72.209999999999994 109.288 -179.972 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 23.6 mtpt . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.55 1.156 . . . . 61.43 109.285 179.984 . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 6.1 mmtm . . . . . 0 N--CA 1.454 -0.275 0 N-CA-C 109.318 -0.623 . . . . 64.25 109.318 . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -136.0 142.78 44.52 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.471 1.107 . . . . 72.530000000000001 109.287 180.0 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -64.56 -44.45 90.71 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.576 1.173 . . . . 74.340000000000003 110.285 -179.99 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 4.8 mp0 -62.98 -54.75 33.5 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.479 1.112 . . . . 72.049999999999997 110.252 -179.956 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -54.41 -36.3 63.82 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.544 1.152 . . . . 55.210000000000001 110.322 -179.966 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 4.0 tt -71.67 -36.58 70.69 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.503 1.127 . . . . 71.450000000000003 109.304 -179.993 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 50.3 tp -72.1 -28.68 63.45 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.472 1.107 . . . . 74.540000000000006 109.32 -179.966 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 1.1 mm-40 -73.12 -38.19 66.41 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.515 1.134 . . . . 73.430000000000007 110.315 -179.995 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -79.57 -29.04 41.14 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.489 1.118 . . . . 64.319999999999993 109.306 -179.989 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 32.6 t70 -66.57 -52.96 39.8 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.494 1.121 . . . . 71.25 109.268 -179.983 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 5.8 ptmm? -61.09 -36.5 79.84 Favored 'General case' 0 C--N 1.324 -0.5 0 O-C-N 124.521 1.138 . . . . 54.130000000000003 109.268 -179.975 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 30' ' ' TRP . . . . . 0.678 ' O ' HD23 ' A' ' 33' ' ' LEU . 85.9 t90 -61.33 -64.76 0.84 Allowed 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.513 1.133 . . . . 72.310000000000002 108.079 179.944 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.2 -28.06 38.24 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.465 1.103 . . . . 43.340000000000003 109.341 179.958 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 1.8 t -52.26 -32.13 35.7 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.523 1.139 . . . . 73.030000000000001 109.994 179.976 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 33' ' ' LEU . . . . . 0.678 HD23 ' O ' ' A' ' 30' ' ' TRP . 3.7 pp -52.73 -42.72 65.16 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.481 1.113 . . . . 73.239999999999995 109.284 -179.971 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 54.2 m95 -58.11 -45.63 86.93 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.56 1.163 . . . . 71.349999999999994 108.013 179.982 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 22.6 m-80 . . . . . 0 C--N 1.324 -0.512 0 O-C-N 124.521 1.138 . . . . 72.310000000000002 109.304 -179.97 . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.99 0 N-CA-C 110.979 -0.848 . . . . 54.009999999999998 110.979 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . 0.406 HG22 ' N ' ' A' ' 3' ' ' GLY . 97.0 mt -67.31 -85.8 0.01 OUTLIER 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.517 0.775 . . . . 52.109999999999999 109.271 -179.96 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . 0.406 ' N ' HG22 ' A' ' 2' ' ' ILE . . . -63.83 100.63 0.4 Allowed Glycine 0 CA--C 1.53 0.969 0 O-C-N 124.518 1.136 . . . . 73.329999999999998 111.018 179.98 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -76.73 -12.13 59.94 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.402 0.707 . . . . 73.109999999999999 109.319 179.959 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 34.4 m-85 -71.61 -41.48 68.84 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.433 1.083 . . . . 71.420000000000002 110.944 -179.949 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -68.22 -26.21 74.25 Favored Glycine 0 CA--C 1.529 0.962 0 O-C-N 124.48 1.113 . . . . 72.519999999999996 111.04 179.999 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.416 HD22 ' HA ' ' A' ' 7' ' ' LEU . 0.3 OUTLIER -71.87 -48.87 42.82 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.448 0.734 . . . . 75.239999999999995 109.311 179.971 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . 0.439 HD23 ' HA ' ' A' ' 8' ' ' LEU . 2.8 mt -59.91 -27.82 67.06 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.479 1.112 . . . . 72.120000000000005 109.347 179.999 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -85.86 -20.7 55.26 Favored Glycine 0 CA--C 1.531 1.049 0 O-C-N 124.549 1.155 . . . . 73.25 110.973 179.968 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 2.3 t80 -79.74 -37.94 34.41 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.53 0.782 . . . . 72.519999999999996 110.938 -179.973 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 1.7 tm? -71.69 -39.32 70.3 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.468 1.105 . . . . 51.530000000000001 109.292 -179.985 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -63.96 -26.77 68.73 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.478 1.111 . . . . 52.109999999999999 109.315 179.999 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -68.43 -47.96 65.86 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.501 1.126 . . . . 51.409999999999997 109.315 -179.98 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -51.01 -30.39 22.91 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.449 1.093 . . . . 74.209999999999994 110.983 -179.995 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 11.3 t -61.61 -43.18 99.34 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.514 0.773 . . . . 73.150000000000006 110.059 -179.989 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 8.3 mmtm -50.93 -42.35 59.57 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.565 1.166 . . . . 74.549999999999997 109.319 179.96 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.324 -0.507 0 O-C-N 124.524 1.14 . . . . 62.32 109.273 179.959 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 1.3 mmmt . . . . . 0 N--CA 1.453 -0.284 0 N-CA-C 109.261 -0.644 . . . . 72.310000000000002 109.261 . . . . . . . . . 0 0 . 1 . 012 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . 0.422 ' OD1' ' N ' ' A' ' 20' ' ' ASN . 0.0 OUTLIER -141.17 152.47 44.68 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.478 1.111 . . . . 72.519999999999996 109.269 -179.946 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.4 OUTLIER -51.31 -40.78 59.76 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.5 1.125 . . . . 73.329999999999998 110.286 179.906 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 4.7 mt-30 -56.96 -48.83 77.43 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.494 1.121 . . . . 74.030000000000001 110.312 179.999 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 23' ' ' GLU . . . . . 0.412 ' HG3' ' ND2' ' A' ' 20' ' ' ASN . 1.9 mt-10 -56.24 -33.66 65.62 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.447 1.092 . . . . 72.310000000000002 110.347 179.959 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -74.6 -35.37 62.98 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.538 1.149 . . . . 63.310000000000002 109.253 -179.947 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -59.99 -27.81 67.17 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.52 1.137 . . . . 61.43 109.301 179.973 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 1.2 pt-20 -66.13 -33.93 76.9 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.519 1.137 . . . . 74.040000000000006 110.314 -179.997 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -77.91 -31.69 51.29 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.453 1.096 . . . . 73.409999999999997 109.323 -179.966 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 6.1 t0 -66.27 -53.75 33.1 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.467 1.104 . . . . 50.310000000000002 109.316 179.941 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 1.3 pttp -59.92 -37.13 78.6 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.467 1.104 . . . . 71.239999999999995 109.273 -179.995 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 30' ' ' TRP . . . . . 0.681 ' O ' HD23 ' A' ' 33' ' ' LEU . 85.9 t90 -61.37 -64.67 0.87 Allowed 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.514 1.133 . . . . 71.310000000000002 107.984 -179.934 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.21 -28.13 38.85 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.476 1.11 . . . . 60.310000000000002 109.305 -179.984 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 1.7 t -52.21 -32.14 35.19 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.54 1.15 . . . . 64.549999999999997 109.976 179.977 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 33' ' ' LEU . . . . . 0.681 HD23 ' O ' ' A' ' 30' ' ' TRP . 3.7 pp -52.67 -37.33 58.6 Favored 'General case' 0 C--N 1.324 -0.51 0 O-C-N 124.504 1.128 . . . . 72.209999999999994 109.296 179.975 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 72.9 m95 -68.31 -34.33 75.95 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.446 1.091 . . . . 74.5 108.071 179.984 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 4.5 m-80 . . . . . 0 C--N 1.326 -0.424 0 O-C-N 124.459 1.1 . . . . 53.130000000000003 109.25 -179.978 . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.989 0 N-CA-C 111.025 -0.83 . . . . 73.329999999999998 111.025 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 5.7 tp -72.28 140.71 17.58 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.428 0 O-C-N 124.476 0.751 . . . . 53.109999999999999 109.285 179.942 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 61.15 23.57 62.08 Favored Glycine 0 CA--C 1.53 0.986 0 O-C-N 124.505 1.128 . . . . 74.239999999999995 110.996 179.954 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -67.14 -31.01 71.16 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.47 0.747 . . . . 73.120000000000005 109.328 179.995 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 9.2 m-85 -50.09 -41.12 47.6 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.565 1.165 . . . . 72.25 111.006 179.973 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -55.04 -43.5 83.1 Favored Glycine 0 CA--C 1.529 0.943 0 O-C-N 124.461 1.101 . . . . 64.0 111.02 179.984 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.687 ' O ' HD13 ' A' ' 7' ' ' LEU . 1.5 tm? -54.17 -38.35 65.47 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.457 0.74 . . . . 70.239999999999995 109.318 180.0 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . 0.42 HD12 ' HA ' ' A' ' 8' ' ' LEU . 15.2 tp -64.68 -26.3 68.32 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.468 1.105 . . . . 74.120000000000005 109.32 179.953 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -73.07 -42.43 44.08 Favored Glycine 0 CA--C 1.53 1.022 0 O-C-N 124.497 1.123 . . . . 52.539999999999999 110.936 -179.931 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 1.0 OUTLIER -68.52 -37.01 79.66 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.539 0.788 . . . . 61.340000000000003 111.019 179.969 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 25.2 tp -58.21 -39.56 79.35 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.602 1.189 . . . . 64.329999999999998 109.319 179.995 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -75.11 -23.43 57.92 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.481 1.113 . . . . 72.519999999999996 109.296 -179.982 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -71.17 -26.95 63.2 Favored 'General case' 0 C--N 1.325 -0.495 0 O-C-N 124.552 1.157 . . . . 75.140000000000001 109.293 179.974 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -78.47 -25.68 60.63 Favored Glycine 0 CA--C 1.529 0.923 0 O-C-N 124.506 1.129 . . . . 55.310000000000002 111.0 179.979 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 20.2 m -56.93 -35.24 68.82 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.447 0.734 . . . . 72.319999999999993 110.047 -179.95 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . 0.431 ' CD ' ' N ' ' A' ' 16' ' ' LYS . 3.6 mptt -74.94 -46.58 34.73 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.428 1.08 . . . . 62.549999999999997 109.325 179.929 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.324 -0.5 0 O-C-N 124.457 1.098 . . . . 74.219999999999999 109.321 -179.999 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 3.1 mtpp . . . . . 0 N--CA 1.454 -0.253 0 N-CA-C 109.282 -0.636 . . . . 72.299999999999997 109.282 . . . . . . . . . 0 0 . 1 . 013 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER -131.24 131.14 43.71 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.527 1.142 . . . . 74.140000000000001 109.247 -179.965 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 2.6 mt-10 -49.89 -45.79 51.12 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.468 1.105 . . . . 70.319999999999993 110.294 179.952 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 49.2 mt-30 -56.73 -50.5 72.05 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.537 1.148 . . . . 60.100000000000001 110.316 -179.98 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 6.0 mt-10 -53.87 -33.29 55.97 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.511 1.132 . . . . 64.150000000000006 110.26 -179.964 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 4.0 mp -74.04 -39.57 63.44 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.54 1.15 . . . . 71.120000000000005 109.323 -179.987 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -54.02 -31.09 50.15 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.493 1.121 . . . . 74.349999999999994 109.254 -179.986 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 1.9 mt-10 -62.9 -41.6 99.49 Favored 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.545 1.153 . . . . 74.239999999999995 110.317 -179.999 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -65.3 -30.26 71.1 Favored 'General case' 0 C--N 1.326 -0.433 0 O-C-N 124.49 1.119 . . . . 71.519999999999996 109.344 179.959 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 6.8 t70 -68.38 -38.5 81.43 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.51 1.132 . . . . 71.439999999999998 109.304 -179.967 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 24.6 mmtt -75.42 -30.3 60.02 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.432 1.083 . . . . 74.310000000000002 109.278 -179.99 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 30' ' ' TRP . . . . . 0.677 ' O ' HD23 ' A' ' 33' ' ' LEU . 86.0 t90 -69.81 -64.79 0.82 Allowed 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.502 1.126 . . . . 74.299999999999997 108.009 179.943 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.16 -28.06 37.8 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.491 1.12 . . . . 60.149999999999999 109.324 -179.992 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -52.25 -32.14 35.67 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.441 1.088 . . . . 72.150000000000006 110.042 179.978 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 33' ' ' LEU . . . . . 0.677 HD23 ' O ' ' A' ' 30' ' ' TRP . 3.8 pp -52.71 -39.93 62.49 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.515 1.134 . . . . 72.420000000000002 109.287 -179.993 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 45.4 m95 -59.54 -48.97 79.6 Favored 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.496 1.123 . . . . 72.450000000000003 107.982 179.965 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 0.3 OUTLIER . . . . . 0 C--N 1.325 -0.486 0 O-C-N 124.501 1.126 . . . . 71.040000000000006 109.307 -179.969 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.946 0 N-CA-C 111.003 -0.839 . . . . 30.109999999999999 111.003 . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . 0.4 HD13 ' HA ' ' A' ' 2' ' ' ILE . 28.1 mm -81.73 109.17 15.6 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.476 0 O-C-N 124.403 0.707 . . . . 63.539999999999999 109.237 -179.995 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 146.13 -32.08 1.55 Allowed Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.47 1.107 . . . . 42.109999999999999 110.998 179.944 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -72.38 -53.57 11.91 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.48 0.753 . . . . 54.340000000000003 109.276 -179.952 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 7.1 t80 -55.42 -36.67 66.71 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.488 1.117 . . . . 74.129999999999995 110.983 179.971 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -51.79 -28.59 23.84 Favored Glycine 0 CA--C 1.53 0.993 0 O-C-N 124.517 1.136 . . . . 43.240000000000002 111.013 179.976 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -57.35 -39.83 76.78 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.477 0.751 . . . . 73.200000000000003 109.319 179.966 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 21.4 tp -66.03 -27.38 68.06 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.445 1.091 . . . . 72.200000000000003 109.258 -179.974 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -74.13 -27.46 66.25 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.509 1.131 . . . . 73.230000000000004 110.952 -179.94 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . 0.572 ' CD1' ' C ' ' A' ' 10' ' ' PHE . 0.0 OUTLIER -85.67 -33.2 21.62 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.554 0.796 . . . . 63.140000000000001 110.973 -179.974 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 33.3 tp -56.82 -43.3 80.89 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.5 1.125 . . . . 61.310000000000002 109.346 179.992 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -59.08 -40.82 86.45 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.489 1.118 . . . . 75.109999999999999 109.276 -179.998 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -61.93 -24.75 67.17 Favored 'General case' 0 C--N 1.325 -0.5 0 O-C-N 124.461 1.101 . . . . 73.010000000000005 109.31 -179.961 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -60.66 -18.42 52.14 Favored Glycine 0 CA--C 1.529 0.959 0 O-C-N 124.508 1.13 . . . . 64.25 111.013 179.942 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 8.6 t -66.15 -31.35 72.14 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.452 0.736 . . . . 73.129999999999995 110.016 180.0 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.3 OUTLIER -74.42 -50.29 19.08 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.533 1.146 . . . . 72.299999999999997 109.264 -179.986 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 20.0 mttt . . . . . 0 C--N 1.324 -0.519 0 O-C-N 124.55 1.156 . . . . 52.350000000000001 109.325 179.986 . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 014 nuclear nobuild full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER . . . . . 0 N--CA 1.453 -0.318 0 N-CA-C 109.324 -0.621 . . . . 53.439999999999998 109.324 . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 17.8 m120 -144.43 120.86 10.99 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.555 1.16 . . . . 71.219999999999999 109.274 179.985 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 0.5 OUTLIER -65.43 -44.29 87.8 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.588 1.18 . . . . 71.319999999999993 110.306 179.962 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 2.4 mt-30 -54.71 -53.01 60.53 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.497 1.123 . . . . 64.450000000000003 110.286 -179.976 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -58.88 -33.01 70.02 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.573 1.171 . . . . 73.239999999999995 110.267 -179.957 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -70.38 -34.83 73.05 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.529 1.143 . . . . 71.319999999999993 109.257 -179.961 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 25' ' ' LEU . . . . . 0.5 ' HA ' HD12 ' A' ' 25' ' ' LEU . 6.0 tp -55.37 -37.71 67.9 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.454 1.096 . . . . 61.229999999999997 109.33 179.985 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 7.3 mm-40 -73.65 -52.98 11.5 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.538 1.149 . . . . 73.099999999999994 110.266 -179.958 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 27' ' ' LEU . . . . . 0.687 ' O ' HD13 ' A' ' 27' ' ' LEU . 0.3 OUTLIER -51.82 -31.58 28.06 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.5 1.125 . . . . 61.350000000000001 109.313 -179.979 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 1.1 t70 -62.87 -47.86 81.5 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.51 1.131 . . . . 64.140000000000001 109.271 -179.945 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 2.5 mmtm -59.18 -32.15 69.65 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.448 1.092 . . . . 73.549999999999997 109.327 179.995 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 30' ' ' TRP . . . . . 0.684 ' O ' HD23 ' A' ' 33' ' ' LEU . 85.8 t90 -65.99 -64.76 0.79 Allowed 'General case' 0 C--N 1.324 -0.518 0 O-C-N 124.534 1.146 . . . . 73.420000000000002 107.96 179.987 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.14 -28.09 37.67 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.449 1.093 . . . . 45.420000000000002 109.329 179.988 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 0.6 OUTLIER -52.16 -32.26 35.01 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.5 1.125 . . . . 74.239999999999995 110.04 179.955 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 33' ' ' LEU . . . . . 0.684 HD23 ' O ' ' A' ' 30' ' ' TRP . 3.8 pp -52.71 -43.07 65.39 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.494 1.121 . . . . 62.240000000000002 109.301 -179.96 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 49.9 m95 -58.51 -42.98 88.93 Favored 'General case' 0 C--N 1.325 -0.484 0 N-CA-C 108.014 -1.106 . . . . 75.030000000000001 108.014 179.96 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 35' ' ' ASN . . . . . 0.437 ' N ' ' ND2' ' A' ' 35' ' ' ASN . 0.1 OUTLIER . . . . . 0 C--N 1.324 -0.502 0 O-C-N 124.552 1.157 . . . . 54.210000000000001 109.292 179.999 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.981 0 N-CA-C 110.984 -0.846 . . . . 54.329999999999998 110.984 . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 1.1 tt -66.22 158.13 5.24 Favored 'Isoleucine or valine' 0 C--N 1.326 -0.448 0 O-C-N 124.477 0.751 . . . . 72.409999999999997 109.306 -179.993 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 119.49 64.47 0.28 Allowed Glycine 0 CA--C 1.53 1.024 0 O-C-N 124.531 1.144 . . . . 51.240000000000002 110.964 179.966 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -78.0 -12.95 60.03 Favored 'General case' 0 C--N 1.325 -0.474 0 O-C-N 124.508 0.77 . . . . 71.209999999999994 109.314 179.962 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 67.6 m-85 -50.0 -39.23 40.55 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.554 1.159 . . . . 73.319999999999993 110.978 179.971 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -73.97 -29.13 63.33 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.429 1.081 . . . . 63.009999999999998 110.97 -179.958 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.596 ' O ' HD13 ' A' ' 7' ' ' LEU . 0.6 OUTLIER -70.85 -26.87 63.46 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.536 0.786 . . . . 73.200000000000003 109.286 179.996 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -71.96 -27.75 62.99 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.478 1.111 . . . . 74.409999999999997 109.307 -179.991 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -81.07 -40.74 11.1 Favored Glycine 0 CA--C 1.53 1.019 0 O-C-N 124.463 1.102 . . . . 40.439999999999998 111.004 -179.965 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 0.9 OUTLIER -72.09 -34.11 68.41 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.518 0.775 . . . . 74.230000000000004 111.022 179.993 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 7.2 tt -71.8 -43.27 65.95 Favored 'General case' 0 C--N 1.326 -0.432 0 O-C-N 124.468 1.105 . . . . 63.420000000000002 109.361 179.975 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -65.12 -27.49 68.77 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.378 1.049 . . . . 61.299999999999997 109.276 179.928 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -64.76 -43.51 93.05 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.503 1.127 . . . . 55.149999999999999 109.339 -179.981 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -64.31 -27.76 72.06 Favored Glycine 0 CA--C 1.53 0.984 0 O-C-N 124.501 1.126 . . . . 74.200000000000003 111.068 179.928 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 7.3 t -64.42 -24.33 67.59 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.549 0.793 . . . . 71.150000000000006 109.978 -179.985 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 14.6 mmtm -49.23 -56.36 9.59 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.485 1.115 . . . . 63.109999999999999 109.302 179.946 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 14.8 mmtt . . . . . 0 C--N 1.325 -0.499 0 O-C-N 124.497 1.123 . . . . 73.420000000000002 109.246 -179.986 . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 015 nuclear nobuild full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.452 -0.332 0 N-CA-C 109.343 -0.614 . . . . 61.399999999999999 109.343 . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 0.4 OUTLIER -148.39 155.75 41.63 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.544 1.153 . . . . 74.299999999999997 109.287 -179.976 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 8.2 mt-10 -69.83 -46.72 65.01 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.568 1.168 . . . . 73.239999999999995 110.269 -179.989 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 10.2 tt0 -56.42 -55.25 35.97 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.47 1.106 . . . . 72.340000000000003 110.289 -179.939 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 32.6 mt-10 -53.68 -31.87 49.47 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.462 1.101 . . . . 64.120000000000005 110.347 179.943 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -69.11 -33.03 72.83 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.469 1.106 . . . . 64.209999999999994 109.276 -179.995 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 25' ' ' LEU . . . . . 0.441 ' O ' HD12 ' A' ' 25' ' ' LEU . 0.1 OUTLIER -62.24 -37.37 85.17 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.527 1.142 . . . . 73.439999999999998 109.341 179.953 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 45.3 mm-40 -55.75 -39.38 71.09 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.439 1.087 . . . . 71.540000000000006 110.293 179.999 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -66.93 -29.33 69.17 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.495 1.122 . . . . 52.420000000000002 109.296 -179.969 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 37.8 t0 -63.92 -51.56 63.9 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.578 1.174 . . . . 62.310000000000002 109.312 -179.977 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.8 OUTLIER -58.83 -32.05 69.05 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.54 1.15 . . . . 74.230000000000004 109.33 179.962 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 30' ' ' TRP . . . . . 0.673 ' O ' HD23 ' A' ' 33' ' ' LEU . 85.8 t90 -66.33 -64.78 0.78 Allowed 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.464 1.102 . . . . 72.349999999999994 108.039 179.982 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.2 -28.0 37.99 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.542 1.151 . . . . 40.240000000000002 109.328 179.996 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -52.31 -32.17 36.53 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.562 1.164 . . . . 73.519999999999996 109.975 -179.991 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 33' ' ' LEU . . . . . 0.673 HD23 ' O ' ' A' ' 30' ' ' TRP . 3.7 pp -52.62 -39.48 61.75 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.505 1.128 . . . . 74.439999999999998 109.349 179.974 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 38.1 m95 -58.39 -43.46 88.53 Favored 'General case' 0 C--N 1.324 -0.524 0 O-C-N 124.541 1.151 . . . . 75.200000000000003 107.971 -179.967 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.325 -0.482 0 O-C-N 124.501 1.125 . . . . 73.230000000000004 109.276 -179.976 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.003 0 N-CA-C 111.048 -0.821 . . . . 62.329999999999998 111.048 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 4.0 mt -77.73 146.37 8.48 Favored 'Isoleucine or valine' 0 C--N 1.324 -0.504 0 O-C-N 124.485 0.756 . . . . 73.239999999999995 109.251 179.98 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -75.76 73.77 1.64 Allowed Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.533 1.146 . . . . 62.549999999999997 110.991 179.984 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -78.49 -26.47 46.0 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.545 0.791 . . . . 74.219999999999999 109.237 -179.936 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 26.9 p90 -63.81 -30.78 71.84 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.536 1.147 . . . . 73.409999999999997 111.079 179.97 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -68.55 -35.12 80.51 Favored Glycine 0 CA--C 1.531 1.034 0 O-C-N 124.522 1.139 . . . . 34.310000000000002 110.971 -179.955 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 2.6 tp -64.7 -48.47 74.58 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.416 0.715 . . . . 75.129999999999995 109.305 179.964 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . 0.421 ' HA ' HD22 ' A' ' 8' ' ' LEU . 0.2 OUTLIER -56.7 -26.99 58.08 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.485 1.116 . . . . 74.409999999999997 109.285 -179.971 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -71.35 -28.12 70.38 Favored Glycine 0 CA--C 1.531 1.044 0 O-C-N 124.445 1.09 . . . . 34.420000000000002 110.999 -179.974 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . 0.429 ' CD2' ' C ' ' A' ' 10' ' ' PHE . 0.0 OUTLIER -85.67 -35.87 20.63 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.518 0.775 . . . . 62.310000000000002 111.068 179.913 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 2.5 tp -54.54 -36.4 64.25 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.549 1.156 . . . . 75.510000000000005 109.345 179.967 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -62.71 -45.63 91.88 Favored 'General case' 0 C--N 1.324 -0.515 0 O-C-N 124.515 1.134 . . . . 74.519999999999996 109.293 179.996 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -62.31 -24.11 67.13 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.495 1.122 . . . . 63.100000000000001 109.321 179.958 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -71.3 -28.48 69.84 Favored Glycine 0 CA--C 1.53 1.03 0 O-C-N 124.425 1.078 . . . . 35.25 110.98 179.999 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 37.3 m -44.9 -40.0 5.92 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.527 0.781 . . . . 61.539999999999999 109.993 -179.993 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -72.88 -42.61 63.43 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.483 1.115 . . . . 73.209999999999994 109.285 179.977 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 13.5 mttm . . . . . 0 C--N 1.324 -0.526 0 O-C-N 124.566 1.166 . . . . 55.299999999999997 109.337 179.965 . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 2.2 mtmm . . . . . 0 N--CA 1.454 -0.242 0 N-CA-C 109.307 -0.627 . . . . 72.129999999999995 109.307 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 1.5 m-20 -139.8 140.59 36.68 Favored 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.496 1.123 . . . . 70.140000000000001 109.297 -179.983 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 1.5 mm-40 -61.84 -50.95 70.23 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.576 1.173 . . . . 65.0 110.303 -179.998 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 3.0 tt0 -54.75 -48.14 72.97 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.495 1.122 . . . . 74.120000000000005 110.313 179.968 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 0.1 OUTLIER -63.33 -30.82 71.89 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.569 1.168 . . . . 74.540000000000006 110.333 179.957 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 1.4 tt -74.3 -32.0 62.7 Favored 'General case' 0 C--N 1.326 -0.429 0 O-C-N 124.447 1.092 . . . . 72.340000000000003 109.288 -179.956 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -64.91 -39.2 93.16 Favored 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.467 1.104 . . . . 72.430000000000007 109.323 179.949 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 19.9 mm-40 -55.28 -33.1 62.93 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.424 1.077 . . . . 75.230000000000004 110.352 179.987 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -80.72 -29.72 36.35 Favored 'General case' 0 C--N 1.326 -0.444 0 O-C-N 124.446 1.091 . . . . 75.109999999999999 109.268 179.989 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 21.4 t0 -65.41 -52.99 49.56 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.537 1.148 . . . . 64.409999999999997 109.319 179.99 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -58.41 -36.25 73.3 Favored 'General case' 0 C--N 1.324 -0.519 0 O-C-N 124.486 1.116 . . . . 72.340000000000003 109.302 -179.965 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 30' ' ' TRP . . . . . 0.69 ' O ' HD23 ' A' ' 33' ' ' LEU . 85.8 t90 -61.87 -64.71 0.85 Allowed 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.486 1.116 . . . . 75.400000000000006 108.056 179.93 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.27 -28.01 38.85 Favored 'General case' 0 C--N 1.326 -0.421 0 O-C-N 124.425 1.078 . . . . 71.129999999999995 109.315 -179.983 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 1.5 t -52.28 -32.08 35.75 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.507 1.13 . . . . 72.540000000000006 110.017 179.986 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 33' ' ' LEU . . . . . 0.69 HD23 ' O ' ' A' ' 30' ' ' TRP . 3.8 pp -52.8 -36.0 57.73 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.514 1.134 . . . . 73.239999999999995 109.306 -179.996 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 70.9 m95 -66.3 -46.69 76.06 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.599 1.187 . . . . 75.040000000000006 108.001 179.951 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 0.2 OUTLIER . . . . . 0 C--N 1.326 -0.45 0 O-C-N 124.466 1.104 . . . . 62.210000000000001 109.249 -179.934 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.529 0.949 0 N-CA-C 111.077 -0.809 . . . . 73.140000000000001 111.077 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 1.1 mp -94.27 -20.46 6.18 Favored 'Isoleucine or valine' 0 C--N 1.327 -0.405 0 O-C-N 124.456 0.739 . . . . 63.43 109.285 -179.944 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -167.67 173.36 42.68 Favored Glycine 0 CA--C 1.53 1.005 0 O-C-N 124.525 1.141 . . . . 61.25 110.972 -179.949 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . 0.498 ' O ' HD22 ' A' ' 8' ' ' LEU . . . -80.71 -20.02 43.81 Favored 'General case' 0 C--N 1.324 -0.512 0 O-C-N 124.439 0.729 . . . . 73.120000000000005 109.279 179.982 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 99.1 m-85 -54.28 -32.92 57.51 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.483 1.114 . . . . 75.530000000000001 110.993 179.97 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -56.64 -35.31 66.61 Favored Glycine 0 CA--C 1.531 1.059 0 O-C-N 124.488 1.117 . . . . 74.109999999999999 111.013 179.999 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.501 HD22 ' HA ' ' A' ' 7' ' ' LEU . 0.2 OUTLIER -72.08 -41.55 67.22 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.469 0.746 . . . . 64.439999999999998 109.318 179.932 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . 0.498 HD22 ' O ' ' A' ' 4' ' ' ALA . 1.3 mm? -70.98 -25.6 62.78 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.581 1.176 . . . . 65.030000000000001 109.288 179.999 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -88.03 -17.9 56.92 Favored Glycine 0 CA--C 1.53 0.985 0 O-C-N 124.524 1.14 . . . . 75.230000000000004 110.94 -179.917 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . 0.501 ' O ' ' HB3' ' A' ' 13' ' ' ALA . 0.4 OUTLIER -83.69 -35.56 24.4 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.522 0.777 . . . . 72.049999999999997 111.044 179.989 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.692 ' C ' HD13 ' A' ' 11' ' ' LEU . 2.3 tm? -61.59 -47.31 86.08 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.479 1.112 . . . . 74.109999999999999 109.261 -179.992 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -53.88 -27.18 28.69 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.496 1.123 . . . . 53.530000000000001 109.355 179.954 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . 0.501 ' HB3' ' O ' ' A' ' 10' ' ' PHE . . . -74.02 -36.14 64.41 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.469 1.106 . . . . 74.319999999999993 109.312 -179.957 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -65.02 -24.38 70.18 Favored Glycine 0 CA--C 1.531 1.037 0 O-C-N 124.427 1.079 . . . . 71.329999999999998 110.965 -179.976 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 12.5 m -43.85 -35.18 1.84 Allowed 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.493 0.76 . . . . 74.340000000000003 110.025 -179.976 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . 0.412 ' N ' ' HD2' ' A' ' 16' ' ' LYS . 0.9 OUTLIER -78.36 -55.4 5.27 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.497 1.123 . . . . 73.040000000000006 109.349 179.937 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.465 0 O-C-N 124.488 1.117 . . . . 74.239999999999995 109.307 179.968 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 16.7 mmtp . . . . . 0 N--CA 1.453 -0.321 0 N-CA-C 109.287 -0.635 . . . . 75.25 109.287 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 0.5 OUTLIER -143.05 162.9 34.27 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.474 1.109 . . . . 72.010000000000005 109.28 -179.977 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 2.9 mt-10 -54.5 -40.0 68.12 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.478 1.111 . . . . 65.099999999999994 110.3 -179.979 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 5.6 mt-30 -59.07 -45.84 89.78 Favored 'General case' 0 C--N 1.326 -0.447 0 O-C-N 124.524 1.14 . . . . 74.319999999999993 110.26 -179.975 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 0.2 OUTLIER -60.44 -32.15 71.1 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.447 1.092 . . . . 74.319999999999993 110.351 179.961 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.6 OUTLIER -74.75 -37.48 62.48 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.428 1.08 . . . . 74.349999999999994 109.316 179.99 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 6.4 mp -61.32 -50.93 70.95 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.462 1.101 . . . . 70.439999999999998 109.301 179.967 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 14.1 mt-10 -60.28 -47.78 84.55 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.453 1.095 . . . . 71.329999999999998 110.331 179.98 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 27' ' ' LEU . . . . . 0.572 ' O ' HD13 ' A' ' 27' ' ' LEU . 0.2 OUTLIER -55.54 -38.52 69.38 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.47 1.106 . . . . 75.129999999999995 109.327 179.969 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 0.2 OUTLIER -62.9 -45.73 91.13 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.464 1.103 . . . . 71.319999999999993 109.314 -179.977 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 6.4 mttt -63.54 -30.07 71.24 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.482 1.113 . . . . 74.510000000000005 109.343 179.957 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 30' ' ' TRP . . . . . 0.672 ' O ' HD23 ' A' ' 33' ' ' LEU . 85.9 t90 -66.24 -64.76 0.79 Allowed 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.497 1.123 . . . . 61.43 108.018 179.986 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.11 -28.21 38.04 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.492 1.12 . . . . 73.209999999999994 109.304 179.97 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 1.0 OUTLIER -52.21 -32.07 34.83 Favored 'General case' 0 C--N 1.326 -0.448 0 O-C-N 124.5 1.125 . . . . 73.340000000000003 110.006 -179.952 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 33' ' ' LEU . . . . . 0.672 HD23 ' O ' ' A' ' 30' ' ' TRP . 3.8 pp -52.78 -36.91 58.88 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.468 1.105 . . . . 72.310000000000002 109.246 179.993 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 59.4 m95 -66.79 -46.54 74.93 Favored 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.565 1.165 . . . . 74.219999999999999 108.001 179.99 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 3.5 p30 . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.527 1.142 . . . . 73.209999999999994 109.383 179.964 . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.05 0 N-CA-C 111.001 -0.84 . . . . 75.299999999999997 111.001 . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 1.2 mt -88.19 -29.62 5.44 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.475 0 O-C-N 124.513 0.773 . . . . 62.420000000000002 109.275 179.957 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -91.95 99.84 2.6 Favored Glycine 0 CA--C 1.53 1.008 0 O-C-N 124.496 1.123 . . . . 73.349999999999994 110.965 179.989 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -80.66 -6.93 59.07 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.524 0.779 . . . . 73.340000000000003 109.33 179.947 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 5' ' ' PHE . . . . . 0.489 ' CD1' ' N ' ' A' ' 6' ' ' GLY . 21.3 p90 -76.22 -36.9 58.34 Favored 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.549 1.156 . . . . 62.420000000000002 111.0 -179.972 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . 0.489 ' N ' ' CD1' ' A' ' 5' ' ' PHE . . . -76.19 -28.27 60.5 Favored Glycine 0 CA--C 1.531 1.039 0 O-C-N 124.455 1.097 . . . . 71.239999999999995 110.942 -179.986 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -65.92 -45.04 83.36 Favored 'General case' 0 C--N 1.324 -0.542 0 O-C-N 124.573 0.808 . . . . 73.450000000000003 109.274 -179.935 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . 0.448 ' HA ' HD13 ' A' ' 8' ' ' LEU . 0.0 OUTLIER -59.97 -48.35 82.06 Favored 'General case' 0 C--N 1.326 -0.426 0 O-C-N 124.498 1.124 . . . . 73.200000000000003 109.323 179.955 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -57.28 -46.04 92.14 Favored Glycine 0 CA--C 1.529 0.961 0 O-C-N 124.468 1.105 . . . . 72.219999999999999 110.964 -179.964 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . 0.45 ' O ' ' CD1' ' A' ' 10' ' ' PHE . 0.8 OUTLIER -68.48 -28.47 67.06 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.482 0.754 . . . . 72.109999999999999 111.039 179.978 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 2.5 tm? -65.0 -41.17 95.63 Favored 'General case' 0 C--N 1.324 -0.511 0 O-C-N 124.482 1.114 . . . . 70.209999999999994 109.292 179.985 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -65.59 -51.72 57.59 Favored 'General case' 0 C--N 1.324 -0.501 0 O-C-N 124.554 1.159 . . . . 65.530000000000001 109.309 -179.991 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -66.4 -25.63 66.86 Favored 'General case' 0 C--N 1.326 -0.443 0 O-C-N 124.541 1.151 . . . . 71.510000000000005 109.326 179.969 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -82.3 -21.92 59.72 Favored Glycine 0 CA--C 1.53 1.021 0 O-C-N 124.476 1.11 . . . . 63.030000000000001 111.022 -179.97 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 3.1 t -57.19 -20.6 27.7 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.488 0.758 . . . . 75.129999999999995 109.994 179.988 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER -78.98 -33.97 44.62 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.442 1.088 . . . . 74.420000000000002 109.349 179.961 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . 0.432 ' CG ' ' N6 ' ' A' ' 18' ' ' ACA . 0.0 OUTLIER . . . . . 0 C--N 1.325 -0.474 0 O-C-N 124.518 1.136 . . . . 74.010000000000005 109.298 179.948 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 18' ' ' ACA . . . . . 0.432 ' N6 ' ' CG ' ' A' ' 17' ' ' LYS . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 0.4 OUTLIER . . . . . 0 N--CA 1.453 -0.325 0 N-CA-C 109.286 -0.635 . . . . 72.129999999999995 109.286 . . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 4.2 m120 -143.73 165.07 28.69 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.483 1.114 . . . . 71.129999999999995 109.269 -179.965 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 4.9 mt-10 -50.27 -43.8 53.44 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.574 1.172 . . . . 63.329999999999998 110.327 179.955 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 35.9 tt0 -54.14 -46.83 72.33 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.493 1.121 . . . . 73.450000000000003 110.288 -179.985 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 12.6 mm-40 -61.2 -31.41 71.17 Favored 'General case' 0 C--N 1.324 -0.529 0 O-C-N 124.567 1.167 . . . . 64.540000000000006 110.332 179.941 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.9 OUTLIER -71.04 -40.18 71.84 Favored 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.478 1.112 . . . . 75.140000000000001 109.287 -179.98 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -57.15 -43.54 82.58 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.441 1.088 . . . . 60.539999999999999 109.273 -179.965 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 1.3 mm-40 -57.81 -32.16 67.29 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.493 1.12 . . . . 74.049999999999997 110.305 179.98 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -62.74 -43.76 97.97 Favored 'General case' 0 C--N 1.324 -0.525 0 O-C-N 124.548 1.155 . . . . 65.310000000000002 109.267 -179.979 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 19.1 t70 -55.07 -38.94 68.68 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.476 1.11 . . . . 64.049999999999997 109.336 179.97 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 8.5 mttt -69.92 -30.11 67.44 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.573 1.171 . . . . 75.510000000000005 109.325 179.993 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 30' ' ' TRP . . . . . 0.689 ' O ' HD23 ' A' ' 33' ' ' LEU . 85.9 t90 -70.66 -64.71 0.85 Allowed 'General case' 0 C--N 1.326 -0.446 0 N-CA-C 107.929 -1.137 . . . . 73.329999999999998 107.929 -179.93 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.1 -28.13 37.43 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.572 1.17 . . . . 74.209999999999994 109.336 179.946 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 0.0 OUTLIER -52.16 -32.16 34.64 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.49 1.118 . . . . 75.439999999999998 110.054 179.939 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 33' ' ' LEU . . . . . 0.689 HD23 ' O ' ' A' ' 30' ' ' TRP . 3.8 pp -52.72 -40.51 63.09 Favored 'General case' 0 C--N 1.326 -0.446 0 O-C-N 124.503 1.127 . . . . 74.319999999999993 109.378 -179.994 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 75.8 m95 -65.9 -49.46 67.97 Favored 'General case' 0 C--N 1.326 -0.43 0 N-CA-C 107.977 -1.12 . . . . 74.140000000000001 107.977 -179.99 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER . . . . . 0 C--N 1.326 -0.454 0 O-C-N 124.463 1.102 . . . . 54.409999999999997 109.332 179.981 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.978 0 N-CA-C 110.987 -0.845 . . . . 53.450000000000003 110.987 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 9.8 mm -100.4 121.78 51.57 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.499 0 O-C-N 124.506 0.768 . . . . 72.349999999999994 109.312 179.939 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . -167.7 42.91 0.24 Allowed Glycine 0 CA--C 1.53 0.973 0 O-C-N 124.576 1.173 . . . . 23.34 111.024 179.996 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -75.62 -3.99 37.55 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.474 0.749 . . . . 75.310000000000002 109.364 179.946 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 6.5 m-85 -68.35 -14.85 63.29 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.398 1.061 . . . . 75.409999999999997 110.97 -179.982 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -77.44 -43.96 14.35 Favored Glycine 0 CA--C 1.53 1.026 0 O-C-N 124.589 1.181 . . . . 60.020000000000003 110.999 -179.966 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . 0.434 HD22 ' HA ' ' A' ' 7' ' ' LEU . 0.2 OUTLIER -58.59 -42.1 87.29 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.478 0.752 . . . . 61.240000000000002 109.295 179.99 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.4 OUTLIER -59.2 -23.22 62.08 Favored 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.489 1.118 . . . . 72.030000000000001 109.307 179.991 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -84.25 -36.84 11.89 Favored Glycine 0 CA--C 1.531 1.04 0 O-C-N 124.524 1.14 . . . . 53.439999999999998 110.998 -179.949 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . 0.486 ' O ' ' HB3' ' A' ' 13' ' ' ALA . 2.3 t80 -69.19 -25.69 64.46 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.476 0.75 . . . . 60.509999999999998 110.979 -179.992 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.483 ' C ' HD13 ' A' ' 11' ' ' LEU . 2.0 tm? -71.5 -48.14 50.9 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.49 1.119 . . . . 75.219999999999999 109.299 -179.95 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -65.88 -19.44 65.88 Favored 'General case' 0 C--N 1.324 -0.53 0 O-C-N 124.59 1.181 . . . . 44.039999999999999 109.274 179.997 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . 0.486 ' HB3' ' O ' ' A' ' 10' ' ' PHE . . . -62.12 -45.79 91.92 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.554 1.159 . . . . 53.409999999999997 109.252 -179.941 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -61.58 -23.58 63.02 Favored Glycine 0 CA--C 1.53 0.982 0 O-C-N 124.563 1.164 . . . . 50.539999999999999 110.998 -179.956 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 4.0 p -74.55 -28.33 60.91 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.462 0.742 . . . . 71.420000000000002 110.026 179.975 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 8.6 mmmt -57.43 -28.35 63.23 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.507 1.13 . . . . 61.0 109.302 179.97 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 0.0 OUTLIER . . . . . 0 C--N 1.324 -0.505 0 O-C-N 124.491 1.119 . . . . 73.409999999999997 109.276 -179.985 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 19' ' ' LYS . . . . . . . . . . . . . 3.5 pttm . . . . . 0 N--CA 1.453 -0.301 0 N-CA-C 109.307 -0.627 . . . . 74.150000000000006 109.307 . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . . . . . . . . . 76.9 m-20 -156.06 125.58 6.29 Favored 'General case' 0 C--N 1.326 -0.43 0 O-C-N 124.456 1.097 . . . . 74.239999999999995 109.277 179.986 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 2.3 mm-40 -69.5 -44.25 71.47 Favored 'General case' 0 C--N 1.324 -0.503 0 O-C-N 124.518 1.136 . . . . 70.450000000000003 110.336 179.968 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 0.0 OUTLIER -51.0 -52.83 38.82 Favored 'General case' 0 C--N 1.325 -0.468 0 O-C-N 124.491 1.119 . . . . 73.010000000000005 110.305 179.978 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 0.0 OUTLIER -54.92 -32.15 60.94 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.481 1.113 . . . . 72.140000000000001 110.335 179.971 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -72.93 -44.51 61.11 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.569 1.168 . . . . 64.400000000000006 109.229 -179.984 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 2.8 mp -55.88 -32.59 63.82 Favored 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.514 1.133 . . . . 71.010000000000005 109.287 -179.949 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 3.3 mm-40 -67.01 -38.85 86.69 Favored 'General case' 0 C--N 1.324 -0.506 0 O-C-N 124.479 1.112 . . . . 61.229999999999997 110.248 -179.957 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.1 OUTLIER -52.63 -36.9 57.42 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.483 1.114 . . . . 73.109999999999999 109.3 179.998 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 64.0 t0 -60.86 -33.75 73.55 Favored 'General case' 0 C--N 1.326 -0.44 0 O-C-N 124.534 1.146 . . . . 74.140000000000001 109.292 -179.969 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 6.2 mttt -75.61 -29.78 59.35 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.521 1.138 . . . . 64.040000000000006 109.281 -179.953 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 30' ' ' TRP . . . . . 0.675 ' O ' HD23 ' A' ' 33' ' ' LEU . 85.9 t90 -69.56 -64.65 0.84 Allowed 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.494 1.121 . . . . 74.319999999999993 107.995 -179.982 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -54.26 -28.02 38.78 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.555 1.159 . . . . 33.109999999999999 109.291 -179.971 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 0.5 OUTLIER -52.25 -32.17 35.74 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.543 1.152 . . . . 62.409999999999997 110.03 179.938 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 33' ' ' LEU . . . . . 0.675 HD23 ' O ' ' A' ' 30' ' ' TRP . 3.7 pp -52.65 -44.04 65.9 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.486 1.116 . . . . 72.239999999999995 109.344 179.937 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 37.0 m95 -52.16 -46.06 65.31 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.542 1.151 . . . . 72.150000000000006 107.999 179.984 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 22.5 m-80 . . . . . 0 C--N 1.324 -0.506 0 O-C-N 124.541 1.151 . . . . 71.219999999999999 109.302 179.975 . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 1' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.013 0 N-CA-C 111.024 -0.83 . . . . 72.549999999999997 111.024 . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 2' ' ' ILE . . . . . . . . . . . . . 3.7 mp -77.51 -35.09 21.34 Favored 'Isoleucine or valine' 0 C--N 1.325 -0.46 0 O-C-N 124.496 0.762 . . . . 50.439999999999998 109.284 -179.978 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 3' ' ' GLY . . . . . . . . . . . . . . . 57.24 69.21 1.34 Allowed Glycine 0 CA--C 1.529 0.96 0 O-C-N 124.544 1.152 . . . . 70.409999999999997 111.039 -179.978 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 4' ' ' ALA . . . . . . . . . . . . . . . -84.56 -11.85 55.26 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.481 0.753 . . . . 75.219999999999999 109.291 -179.938 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 5' ' ' PHE . . . . . . . . . . . . . 1.8 m-30 -50.98 -63.62 1.07 Allowed 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.558 1.161 . . . . 74.540000000000006 111.045 179.927 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 6' ' ' GLY . . . . . . . . . . . . . . . -54.55 -32.11 52.91 Favored Glycine 0 CA--C 1.529 0.969 0 O-C-N 124.558 1.161 . . . . 53.43 110.991 -179.958 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 7' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -66.51 -26.94 67.4 Favored 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.462 0.742 . . . . 74.510000000000005 109.263 -180.0 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 8' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -60.42 -43.97 96.22 Favored 'General case' 0 C--N 1.324 -0.513 0 O-C-N 124.468 1.105 . . . . 73.510000000000005 109.282 179.96 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 9' ' ' GLY . . . . . . . . . . . . . . . -77.78 -42.88 15.88 Favored Glycine 0 CA--C 1.529 0.936 0 O-C-N 124.49 1.118 . . . . 71.510000000000005 111.011 179.983 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . . . . . . . . . 25.6 t80 -66.55 -21.2 66.15 Favored 'General case' 0 C--N 1.324 -0.527 0 O-C-N 124.466 0.745 . . . . 75.319999999999993 111.002 -179.986 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 1.1 tp -62.45 -43.98 97.52 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.515 1.134 . . . . 65.420000000000002 109.268 179.994 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 12' ' ' ALA . . . . . . . . . . . . . . . -57.99 -47.26 83.53 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.451 1.094 . . . . 74.349999999999994 109.333 -179.97 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 13' ' ' ALA . . . . . . . . . . . . . . . -70.07 -27.13 64.38 Favored 'General case' 0 C--N 1.325 -0.486 0 O-C-N 124.488 1.117 . . . . 71.420000000000002 109.425 179.915 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 14' ' ' GLY . . . . . . . . . . . . . . . -75.81 -24.26 70.15 Favored Glycine 0 CA--C 1.529 0.958 0 O-C-N 124.481 1.113 . . . . 33.030000000000001 111.032 179.967 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 15' ' ' SER . . . . . . . . . . . . . 93.3 p -77.16 -21.45 54.04 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.439 0.729 . . . . 52.210000000000001 109.997 179.98 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 16' ' ' LYS . . . . . . . . . . . . . 11.1 mmtt -70.4 -28.73 65.3 Favored 'General case' 0 C--N 1.325 -0.464 0 O-C-N 124.485 1.116 . . . . 73.209999999999994 109.229 -179.906 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 17' ' ' LYS . . . . . . . . . . . . . 18.1 mttt . . . . . 0 C--N 1.324 -0.52 0 O-C-N 124.529 1.143 . . . . 51.039999999999999 109.34 179.981 . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 18' ' ' ACA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 19' ' ' LYS . . . . . 0.4 ' O ' ' CG ' ' A' ' 20' ' ' ASN . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.278 0 N-CA-C 109.309 -0.626 . . . . 72.409999999999997 109.309 . . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 20' ' ' ASN . . . . . 0.4 ' CG ' ' O ' ' A' ' 19' ' ' LYS . 7.4 m120 -173.43 123.46 0.38 Allowed 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.505 1.128 . . . . 71.530000000000001 109.312 -179.968 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 21' ' ' GLU . . . . . . . . . . . . . 8.8 mp0 -66.85 -38.25 86.02 Favored 'General case' 0 C--N 1.324 -0.517 0 O-C-N 124.546 1.154 . . . . 71.409999999999997 110.312 179.968 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 22' ' ' GLN . . . . . . . . . . . . . 8.4 tm0? -62.93 -45.77 90.92 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.487 1.117 . . . . 73.310000000000002 110.259 -179.932 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 23' ' ' GLU . . . . . . . . . . . . . 15.4 mm-40 -56.75 -33.27 66.41 Favored 'General case' 0 C--N 1.325 -0.473 0 O-C-N 124.49 1.119 . . . . 65.010000000000005 110.298 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 24' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -74.4 -33.56 63.05 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.491 1.119 . . . . 73.340000000000003 109.377 179.913 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 25' ' ' LEU . . . . . . . . . . . . . 1.6 tp -60.58 -30.04 69.55 Favored 'General case' 0 C--N 1.325 -0.499 0 O-C-N 124.547 1.154 . . . . 75.120000000000005 109.252 -179.98 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 26' ' ' GLU . . . . . . . . . . . . . 2.1 pt-20 -69.88 -34.89 74.16 Favored 'General case' 0 C--N 1.325 -0.472 0 O-C-N 124.456 1.097 . . . . 75.510000000000005 110.304 -179.959 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 27' ' ' LEU . . . . . . . . . . . . . 0.2 OUTLIER -77.82 -28.86 50.4 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.506 1.129 . . . . 75.209999999999994 109.294 179.954 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 28' ' ' ASP . . . . . . . . . . . . . 6.8 t70 -66.52 -53.61 33.06 Favored 'General case' 0 C--N 1.325 -0.467 0 O-C-N 124.576 1.173 . . . . 71.150000000000006 109.307 -179.989 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 29' ' ' LYS . . . . . . . . . . . . . 14.9 ptpt -58.09 -36.13 72.42 Favored 'General case' 0 C--N 1.326 -0.417 0 O-C-N 124.493 1.121 . . . . 75.219999999999999 109.307 -179.922 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 30' ' ' TRP . . . . . 0.676 ' O ' HD23 ' A' ' 33' ' ' LEU . 85.9 t90 -63.71 -64.69 0.83 Allowed 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.504 1.127 . . . . 74.040000000000006 107.969 -179.991 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 31' ' ' ALA . . . . . . . . . . . . . . . -53.47 -28.07 28.62 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.574 1.171 . . . . 70.310000000000002 109.328 179.968 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 32' ' ' SER . . . . . . . . . . . . . 1.1 p -52.3 -33.44 42.34 Favored 'General case' 0 C--N 1.324 -0.521 0 O-C-N 124.468 1.105 . . . . 71.310000000000002 110.007 -179.998 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 33' ' ' LEU . . . . . 0.676 HD23 ' O ' ' A' ' 30' ' ' TRP . 3.6 pp -52.66 -35.55 55.28 Favored 'General case' 0 C--N 1.324 -0.502 0 O-C-N 124.466 1.104 . . . . 74.109999999999999 109.313 179.952 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 34' ' ' TRP . . . . . . . . . . . . . 70.6 m95 -70.04 -54.65 12.21 Favored 'General case' 0 C--N 1.325 -0.46 0 N-CA-C 108.023 -1.102 . . . . 70.25 108.023 179.977 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 35' ' ' ASN . . . . . . . . . . . . . 46.9 m-80 . . . . . 0 C--N 1.325 -0.468 0 O-C-N 124.466 1.103 . . . . 73.299999999999997 109.29 -179.957 . . . . . . . . 0 0 . 1 stop_ save_