data_2i1f_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 2i1f _Structure_validation_residue.Date_analyzed 2016-10-07 loop_ _Residue_analysis_software.Software_ID _Residue_analysis_software.Software_label _Residue_analysis_software.Method_ID _Residue_analysis_software.Method_label _Residue_analysis_software.Entry_ID _Residue_analysis_software.Structure_validation_oneline_list_ID 1 MolProbity . . ? 1 2 CYRANGE . . ? 1 stop_ loop_ _Residue_analysis.ID _Residue_analysis.PDB_model_num _Residue_analysis.Hydrogen_positions _Residue_analysis.MolProbity_flips _Residue_analysis.Cyrange_core_flag _Residue_analysis.Two_letter_chain_ID _Residue_analysis.PDB_strand_ID _Residue_analysis.PDB_residue_no _Residue_analysis.PDB_ins_code _Residue_analysis.PDB_residue_name _Residue_analysis.Assembly_ID _Residue_analysis.Entity_assembly_ID _Residue_analysis.Entity_ID _Residue_analysis.Comp_ID _Residue_analysis.Comp_index_ID _Residue_analysis.Clash_value _Residue_analysis.Clash_source_PDB_atom_name _Residue_analysis.Clash_destination_PDB_atom_name _Residue_analysis.Clash_destination_PDB_strand_ID _Residue_analysis.Clash_destination_PDB_residue_no _Residue_analysis.Clash_destination_PDB_ins_code _Residue_analysis.Clash_destination_PDB_residue_name _Residue_analysis.Cbeta_deviation_value _Residue_analysis.Rotamer_score _Residue_analysis.Rotamer_name _Residue_analysis.Ramachandran_phi _Residue_analysis.Ramachandran_psi _Residue_analysis.Ramachandran_score _Residue_analysis.Ramachandran_evaluation _Residue_analysis.Ramachandran_type _Residue_analysis.Bond_outlier_count _Residue_analysis.Worst_bond _Residue_analysis.Worst_bond_value _Residue_analysis.Worst_bond_sigma _Residue_analysis.Angle_outlier_count _Residue_analysis.Worst_angle _Residue_analysis.Worst_angle_value _Residue_analysis.Worst_angle_sigma _Residue_analysis.RNA_phosphate_perpendicular_outlier _Residue_analysis.RNA_suitness_score _Residue_analysis.RNA_suite_conformer _Residue_analysis.RNA_suite_triage _Residue_analysis.Max_b_factor _Residue_analysis.Tau_angle _Residue_analysis.Omega_dihedral _Residue_analysis.Disulfide_chi1 _Residue_analysis.Disulfide_chi2 _Residue_analysis.Disulfide_chi3 _Residue_analysis.Disulfide_ss_angle _Residue_analysis.Disulfide_ss _Residue_analysis.Disulfide_ss_angle_prime _Residue_analysis.Disulfide_chi2prime _Residue_analysis.Disulfide_chi1prime _Residue_analysis.Outlier_count_separate_geometry _Residue_analysis.Outlier_count _Residue_analysis.Entry_ID _Residue_analysis.Structure_validation_residue_list_ID . 001 nuclear orig core ' A' A ' 3' ' ' ARG . . . . . 0.712 ' H ' ' HD2' ' A' ' 3' ' ' ARG . 0.4 OUTLIER . . . . . 0 C--O 1.226 -0.144 0 CA-C-O 120.946 0.403 . . . . 0.0 110.68 . . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . 0.822 ' HB3' ' HB3' ' A' ' 8' ' ' TRP . 17.0 m-30 -50.6 -25.84 4.64 Favored 'General case' 0 C--N 1.324 -0.515 0 CA-C-O 121.444 0.64 . . . . 0.0 111.252 179.851 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -55.62 -40.56 72.27 Favored 'General case' 0 C--N 1.312 -1.057 0 CA-C-N 115.742 -0.663 . . . . 0.0 112.434 -179.394 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 6' ' ' TRP . . . . . 0.831 ' CE3' ' HB3' ' A' ' 7' ' ' TRP . 31.8 p-90 -87.35 15.21 6.7 Favored 'General case' 0 CA--C 1.531 0.228 0 N-CA-C 113.146 0.795 . . . . 0.0 113.146 -179.013 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 7' ' ' TRP . . . . . 0.88 ' HA ' ' HB3' ' A' ' 10' ' ' PHE . 30.0 p-90 -167.86 -41.23 0.02 OUTLIER 'General case' 0 CA--C 1.513 -0.447 0 N-CA-C 114.644 1.35 . . . . 0.0 114.644 -179.085 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 8' ' ' TRP . . . . . 0.822 ' HB3' ' HB3' ' A' ' 4' ' ' PHE . 0.1 OUTLIER -52.05 -28.83 18.72 Favored 'General case' 0 C--N 1.312 -1.039 0 N-CA-C 106.611 -1.626 . . . . 0.0 106.611 179.737 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 9' ' ' ALA . . . . . 0.401 ' N ' ' C ' ' A' ' 7' ' ' TRP . . . -77.14 -38.21 52.47 Favored 'General case' 0 N--CA 1.438 -1.032 0 CA-C-N 113.88 -1.509 . . . . 0.0 107.93 177.129 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . 0.88 ' HB3' ' HA ' ' A' ' 7' ' ' TRP . 0.1 OUTLIER -52.03 -43.4 63.71 Favored 'General case' 0 CA--C 1.532 0.286 0 CA-C-N 114.052 -1.431 . . . . 0.0 110.286 177.964 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . 0.594 ' HG ' ' O ' ' A' ' 8' ' ' TRP . 4.6 pp . . . . . 0 CA--C 1.53 0.203 0 CA-C-N 116.345 -0.389 . . . . 0.0 111.945 -179.443 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 3' ' ' ARG . . . . . 0.508 ' HD3' ' N ' ' A' ' 3' ' ' ARG . 1.0 OUTLIER . . . . . 0 C--O 1.226 -0.168 0 CA-C-O 120.989 0.423 . . . . 0.0 111.399 . . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . 0.878 ' HB3' ' HB3' ' A' ' 8' ' ' TRP . 13.9 m-30 -47.1 -28.42 1.75 Allowed 'General case' 0 C--N 1.323 -0.586 0 CA-C-O 121.268 0.556 . . . . 0.0 111.559 -179.316 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -53.18 -41.08 64.88 Favored 'General case' 0 C--N 1.311 -1.085 0 CA-C-N 115.99 -0.55 . . . . 0.0 112.451 -179.34 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 6' ' ' TRP . . . . . 0.842 ' CE3' ' HB3' ' A' ' 7' ' ' TRP . 28.5 p-90 -88.93 16.98 6.13 Favored 'General case' 0 CA--C 1.531 0.215 0 N-CA-C 113.145 0.795 . . . . 0.0 113.145 -179.088 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 7' ' ' TRP . . . . . 0.842 ' HB3' ' CE3' ' A' ' 6' ' ' TRP . 33.9 p-90 -169.31 -39.67 0.02 OUTLIER 'General case' 0 CA--C 1.515 -0.386 0 N-CA-C 114.907 1.447 . . . . 0.0 114.907 -178.896 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 8' ' ' TRP . . . . . 0.878 ' HB3' ' HB3' ' A' ' 4' ' ' PHE . 0.6 OUTLIER -50.93 -29.18 11.43 Favored 'General case' 0 C--N 1.311 -1.075 0 N-CA-C 107.368 -1.345 . . . . 0.0 107.368 -179.433 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 9' ' ' ALA . . . . . 0.412 ' N ' ' C ' ' A' ' 7' ' ' TRP . . . -78.59 -37.11 43.31 Favored 'General case' 0 N--CA 1.438 -1.062 0 CA-C-N 114.343 -1.299 . . . . 0.0 108.081 177.416 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . 0.826 ' HB3' ' HA ' ' A' ' 7' ' ' TRP . 0.1 OUTLIER -51.31 -44.13 61.87 Favored 'General case' 0 CA--C 1.533 0.321 0 CA-C-N 114.001 -1.454 . . . . 0.0 110.59 178.073 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . 0.631 ' HG ' ' O ' ' A' ' 8' ' ' TRP . 4.6 pp . . . . . 0 N--CA 1.464 0.261 0 N-CA-C 112.063 0.394 . . . . 0.0 112.063 -179.387 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 3' ' ' ARG . . . . . 0.573 ' HB3' ' CZ2' ' A' ' 6' ' ' TRP . 99.8 mtt180 . . . . . 0 CA--C 1.519 -0.228 0 CA-C-O 120.92 0.391 . . . . 0.0 110.967 . . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . 0.861 ' HB3' ' HB3' ' A' ' 8' ' ' TRP . 11.9 m-30 -45.81 -28.67 1.12 Allowed 'General case' 0 C--N 1.324 -0.516 0 CA-C-O 121.493 0.663 . . . . 0.0 111.168 -179.841 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -54.25 -42.11 69.53 Favored 'General case' 0 C--N 1.311 -1.094 0 CA-C-N 115.652 -0.704 . . . . 0.0 112.115 -179.548 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 6' ' ' TRP . . . . . 0.854 ' CE3' ' HB3' ' A' ' 7' ' ' TRP . 29.4 p-90 -89.12 16.49 7.1 Favored 'General case' 0 N--CA 1.463 0.215 0 N-CA-C 113.021 0.749 . . . . 0.0 113.021 -179.472 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 7' ' ' TRP . . . . . 0.854 ' HB3' ' CE3' ' A' ' 6' ' ' TRP . 34.6 p-90 -167.83 -40.1 0.02 OUTLIER 'General case' 0 CA--C 1.514 -0.438 0 N-CA-C 114.994 1.479 . . . . 0.0 114.994 -178.91 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 8' ' ' TRP . . . . . 0.861 ' HB3' ' HB3' ' A' ' 4' ' ' PHE . 0.4 OUTLIER -51.06 -29.09 11.93 Favored 'General case' 0 C--N 1.312 -1.046 0 N-CA-C 107.215 -1.402 . . . . 0.0 107.215 -179.848 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -78.31 -38.12 43.09 Favored 'General case' 0 N--CA 1.437 -1.125 0 CA-C-N 114.117 -1.401 . . . . 0.0 108.047 177.305 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . 0.853 ' HB3' ' HA ' ' A' ' 7' ' ' TRP . 0.1 OUTLIER -50.78 -44.55 58.79 Favored 'General case' 0 N--CA 1.465 0.278 0 CA-C-N 114.157 -1.383 . . . . 0.0 110.537 178.017 . . . . . . . . 3 3 . 1 . 003 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . 0.62 ' HG ' ' O ' ' A' ' 8' ' ' TRP . 4.6 pp . . . . . 0 C--N 1.33 -0.24 0 CA-C-N 116.476 -0.329 . . . . 0.0 111.341 -179.7 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 3' ' ' ARG . . . . . 0.5 ' N ' ' HD2' ' A' ' 3' ' ' ARG . 0.4 OUTLIER . . . . . 0 C--O 1.225 -0.199 0 CA-C-O 121.014 0.435 . . . . 0.0 110.815 . . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . 0.885 ' HB3' ' HB3' ' A' ' 8' ' ' TRP . 14.1 m-30 -47.69 -27.48 1.96 Allowed 'General case' 0 C--N 1.324 -0.517 0 CA-C-O 121.351 0.596 . . . . 0.0 111.497 -179.747 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -53.99 -41.4 67.89 Favored 'General case' 0 C--N 1.31 -1.118 0 CA-C-N 115.791 -0.64 . . . . 0.0 112.267 -179.284 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 6' ' ' TRP . . . . . 0.82 ' CE3' ' HB3' ' A' ' 7' ' ' TRP . 34.0 p-90 -87.37 16.69 5.08 Favored 'General case' 0 CA--C 1.53 0.2 0 N-CA-C 113.01 0.744 . . . . 0.0 113.01 -179.299 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 7' ' ' TRP . . . . . 0.82 ' HB3' ' CE3' ' A' ' 6' ' ' TRP . 32.1 p-90 -170.17 -40.38 0.02 OUTLIER 'General case' 0 N--CA 1.466 0.365 0 N-CA-C 115.299 1.592 . . . . 0.0 115.299 -178.757 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 8' ' ' TRP . . . . . 0.885 ' HB3' ' HB3' ' A' ' 4' ' ' PHE . 0.6 OUTLIER -48.53 -34.35 11.2 Favored 'General case' 0 C--N 1.312 -1.044 0 N-CA-C 107.333 -1.358 . . . . 0.0 107.333 -179.236 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -73.57 -40.22 64.07 Favored 'General case' 0 N--CA 1.439 -1.009 0 CA-C-N 114.121 -1.4 . . . . 0.0 108.243 177.246 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . 0.712 ' HB3' ' O ' ' A' ' 7' ' ' TRP . 0.7 OUTLIER -48.03 -36.65 13.27 Favored 'General case' 0 N--CA 1.466 0.351 0 CA-C-N 114.342 -1.299 . . . . 0.0 109.489 177.389 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . 0.528 HD12 ' CZ3' ' A' ' 7' ' ' TRP . 21.7 mt . . . . . 0 C--N 1.331 -0.207 0 CA-C-N 115.742 -0.663 . . . . 0.0 110.818 179.149 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 3' ' ' ARG . . . . . 0.512 ' HB3' ' CZ2' ' A' ' 6' ' ' TRP . 50.7 mtt85 . . . . . 0 CA--C 1.521 -0.153 0 CA-C-O 120.971 0.415 . . . . 0.0 110.645 . . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . 0.833 ' HB3' ' HB3' ' A' ' 8' ' ' TRP . 10.6 m-30 -45.0 -29.13 0.78 Allowed 'General case' 0 C--N 1.325 -0.485 0 CA-C-N 115.741 -0.663 . . . . 0.0 111.17 179.996 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -53.59 -44.71 69.62 Favored 'General case' 0 C--N 1.31 -1.132 0 CA-C-N 115.67 -0.696 . . . . 0.0 112.152 -179.684 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 6' ' ' TRP . . . . . 0.851 ' CE3' ' HB3' ' A' ' 7' ' ' TRP . 30.3 p-90 -85.02 14.32 5.09 Favored 'General case' 0 CA--C 1.529 0.172 0 N-CA-C 112.863 0.69 . . . . 0.0 112.863 -179.272 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 7' ' ' TRP . . . . . 0.895 ' HA ' ' HB3' ' A' ' 10' ' ' PHE . 37.1 p-90 -163.83 -45.49 0.03 OUTLIER 'General case' 0 CA--C 1.516 -0.362 0 N-CA-C 114.921 1.452 . . . . 0.0 114.921 -179.154 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 8' ' ' TRP . . . . . 0.833 ' HB3' ' HB3' ' A' ' 4' ' ' PHE . 0.3 OUTLIER -50.23 -34.25 22.37 Favored 'General case' 0 C--N 1.312 -1.027 0 N-CA-C 106.926 -1.509 . . . . 0.0 106.926 179.59 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -75.38 -39.13 59.53 Favored 'General case' 0 N--CA 1.442 -0.84 0 CA-C-N 114.005 -1.452 . . . . 0.0 108.345 177.207 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . 0.895 ' HB3' ' HA ' ' A' ' 7' ' ' TRP . 0.2 OUTLIER -50.32 -29.31 9.57 Favored 'General case' 0 N--CA 1.464 0.258 0 CA-C-N 114.461 -1.245 . . . . 0.0 109.196 177.247 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . 0.486 HD12 ' CZ3' ' A' ' 7' ' ' TRP . 21.1 mt . . . . . 0 C--N 1.331 -0.221 0 CA-C-N 115.448 -0.796 . . . . 0.0 111.986 179.663 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 3' ' ' ARG . . . . . . . . . . . . . 16.1 ptm180 . . . . . 0 C--O 1.222 -0.386 0 CA-C-O 120.93 0.395 . . . . 0.0 110.5 . . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . 0.986 ' HB3' ' HB3' ' A' ' 8' ' ' TRP . 12.0 m-85 -51.51 -35.19 39.3 Favored 'General case' 0 CA--C 1.499 -1.019 0 CA-C-O 121.402 0.62 . . . . 0.0 109.939 -179.956 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -45.41 -17.97 0.03 OUTLIER 'General case' 0 C--N 1.301 -1.514 0 CA-C-N 114.579 -1.191 . . . . 0.0 113.756 179.357 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 6' ' ' TRP . . . . . 0.626 ' CE3' ' HB3' ' A' ' 7' ' ' TRP . 15.4 p-90 -114.52 21.07 14.87 Favored 'General case' 0 N--CA 1.475 0.798 0 N-CA-C 113.588 0.959 . . . . 0.0 113.588 -179.752 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 7' ' ' TRP . . . . . 0.957 ' NE1' ' HA ' ' A' ' 4' ' ' PHE . 1.9 p-90 -173.53 -27.01 0.01 OUTLIER 'General case' 0 N--CA 1.476 0.852 0 N-CA-C 112.958 0.725 . . . . 0.0 112.958 -179.371 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 8' ' ' TRP . . . . . 0.986 ' HB3' ' HB3' ' A' ' 4' ' ' PHE . 0.0 OUTLIER -49.11 -14.96 0.09 Allowed 'General case' 0 C--N 1.317 -0.821 0 CA-C-O 121.859 0.838 . . . . 0.0 111.775 -179.554 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 9' ' ' ALA . . . . . 0.841 ' H ' ' HE3' ' A' ' 8' ' ' TRP . . . -108.45 -32.21 7.51 Favored 'General case' 0 N--CA 1.434 -1.272 0 CA-C-N 114.182 -1.372 . . . . 0.0 107.671 179.38 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . 0.594 ' HB3' ' HA ' ' A' ' 7' ' ' TRP . 2.5 t80 -53.54 -20.78 5.38 Favored 'General case' 0 CA--C 1.519 -0.234 0 N-CA-C 104.198 -2.519 . . . . 0.0 104.198 173.134 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . 0.574 ' N ' ' C ' ' A' ' 9' ' ' ALA . 46.8 mt . . . . . 0 N--CA 1.437 -1.115 0 CA-C-N 110.907 -2.86 . . . . 0.0 111.051 178.96 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 3' ' ' ARG . . . . . 0.541 ' HB3' ' CZ2' ' A' ' 6' ' ' TRP . 78.9 mtp180 . . . . . 0 CA--C 1.52 -0.202 0 CA-C-O 121.088 0.47 . . . . 0.0 110.604 . . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . 0.872 ' HB3' ' HB3' ' A' ' 8' ' ' TRP . 8.8 m-30 -43.46 -31.36 0.68 Allowed 'General case' 0 C--N 1.325 -0.469 0 CA-C-N 115.672 -0.695 . . . . 0.0 111.564 -179.429 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -52.76 -43.37 65.74 Favored 'General case' 0 C--N 1.309 -1.193 0 CA-C-N 115.81 -0.632 . . . . 0.0 112.023 -179.387 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 6' ' ' TRP . . . . . 0.849 ' CE3' ' HB3' ' A' ' 7' ' ' TRP . 30.1 p-90 -87.64 15.96 6.21 Favored 'General case' 0 CA--C 1.53 0.211 0 N-CA-C 112.855 0.687 . . . . 0.0 112.855 -179.626 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 7' ' ' TRP . . . . . 0.849 ' HB3' ' CE3' ' A' ' 6' ' ' TRP . 36.4 p-90 -166.54 -42.74 0.02 OUTLIER 'General case' 0 CA--C 1.516 -0.358 0 N-CA-C 115.216 1.562 . . . . 0.0 115.216 -178.954 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 8' ' ' TRP . . . . . 0.872 ' HB3' ' HB3' ' A' ' 4' ' ' PHE . 0.6 OUTLIER -48.57 -34.44 11.48 Favored 'General case' 0 C--N 1.312 -1.037 0 N-CA-C 107.268 -1.382 . . . . 0.0 107.268 -179.698 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -74.36 -41.04 61.69 Favored 'General case' 0 N--CA 1.438 -1.054 0 CA-C-N 114.087 -1.415 . . . . 0.0 108.226 177.202 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . 0.817 ' HB3' ' HA ' ' A' ' 7' ' ' TRP . 0.3 OUTLIER -46.36 -37.61 7.76 Favored 'General case' 0 N--CA 1.466 0.353 0 CA-C-N 114.584 -1.189 . . . . 0.0 109.597 177.48 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . 0.534 HD12 ' CZ3' ' A' ' 7' ' ' TRP . 17.4 mt . . . . . 0 C--N 1.329 -0.293 0 CA-C-N 115.718 -0.673 . . . . 0.0 110.554 178.943 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 3' ' ' ARG . . . . . 0.561 ' HA ' ' NE1' ' A' ' 6' ' ' TRP . 76.5 mtp180 . . . . . 0 CA--C 1.519 -0.231 0 CA-C-O 121.127 0.489 . . . . 0.0 110.417 . . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . 0.88 ' HB3' ' HB3' ' A' ' 8' ' ' TRP . 10.1 m-30 -44.01 -31.38 0.9 Allowed 'General case' 0 CA--C 1.512 -0.513 0 CA-C-N 115.535 -0.757 . . . . 0.0 111.332 -179.754 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -52.8 -42.53 65.17 Favored 'General case' 0 C--N 1.308 -1.208 0 CA-C-N 115.689 -0.687 . . . . 0.0 112.158 -179.383 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 6' ' ' TRP . . . . . 0.848 ' CE3' ' HB3' ' A' ' 7' ' ' TRP . 29.9 p-90 -89.07 16.09 7.67 Favored 'General case' 0 N--CA 1.463 0.202 0 N-CA-C 112.861 0.689 . . . . 0.0 112.861 -179.572 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 7' ' ' TRP . . . . . 0.848 ' HB3' ' CE3' ' A' ' 6' ' ' TRP . 36.6 p-90 -166.67 -41.95 0.02 OUTLIER 'General case' 0 CA--C 1.515 -0.396 0 N-CA-C 115.098 1.518 . . . . 0.0 115.098 -178.966 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 8' ' ' TRP . . . . . 0.88 ' HB3' ' HB3' ' A' ' 4' ' ' PHE . 0.6 OUTLIER -49.22 -34.6 15.21 Favored 'General case' 0 C--N 1.312 -1.044 0 N-CA-C 107.233 -1.395 . . . . 0.0 107.233 -179.751 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -74.34 -40.11 62.37 Favored 'General case' 0 N--CA 1.438 -1.035 0 CA-C-N 114.155 -1.384 . . . . 0.0 108.26 177.211 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . 0.798 ' HB3' ' HA ' ' A' ' 7' ' ' TRP . 0.5 OUTLIER -48.14 -35.36 11.41 Favored 'General case' 0 N--CA 1.465 0.301 0 CA-C-N 114.514 -1.221 . . . . 0.0 109.266 177.336 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . 0.564 HD13 ' CZ3' ' A' ' 7' ' ' TRP . 21.0 mt . . . . . 0 C--N 1.33 -0.258 0 CA-C-N 115.632 -0.713 . . . . 0.0 110.492 178.965 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 3' ' ' ARG . . . . . . . . . . . . . 22.8 ptt-85 . . . . . 0 C--O 1.225 -0.23 0 CA-C-O 121.249 0.547 . . . . 0.0 109.87 . . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . 0.83 ' HB3' ' HB3' ' A' ' 8' ' ' TRP . 17.3 m-30 -52.16 -25.78 9.84 Favored 'General case' 0 C--N 1.323 -0.559 0 CA-C-O 121.382 0.611 . . . . 0.0 111.043 179.404 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -55.3 -40.85 71.58 Favored 'General case' 0 C--N 1.312 -1.062 0 CA-C-N 115.874 -0.603 . . . . 0.0 112.527 -179.232 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 6' ' ' TRP . . . . . 0.835 ' CE3' ' HB3' ' A' ' 7' ' ' TRP . 30.1 p-90 -85.11 14.8 4.66 Favored 'General case' 0 CA--C 1.532 0.254 0 N-CA-C 113.035 0.754 . . . . 0.0 113.035 -179.075 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 7' ' ' TRP . . . . . 0.915 ' HA ' ' HB3' ' A' ' 10' ' ' PHE . 29.4 p-90 -167.68 -42.89 0.02 OUTLIER 'General case' 0 N--CA 1.467 0.398 0 N-CA-C 114.717 1.377 . . . . 0.0 114.717 -179.164 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 8' ' ' TRP . . . . . 0.83 ' HB3' ' HB3' ' A' ' 4' ' ' PHE . 0.1 OUTLIER -52.07 -27.87 15.44 Favored 'General case' 0 C--N 1.312 -1.055 0 N-CA-C 106.845 -1.539 . . . . 0.0 106.845 179.762 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 9' ' ' ALA . . . . . 0.42 ' N ' ' C ' ' A' ' 7' ' ' TRP . . . -78.61 -38.06 40.84 Favored 'General case' 0 N--CA 1.44 -0.944 0 CA-C-N 113.932 -1.486 . . . . 0.0 107.78 177.032 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . 0.915 ' HB3' ' HA ' ' A' ' 7' ' ' TRP . 0.1 OUTLIER -52.6 -42.29 64.42 Favored 'General case' 0 CA--C 1.533 0.3 0 CA-C-N 114.038 -1.437 . . . . 0.0 110.131 177.637 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . 0.565 ' HG ' ' O ' ' A' ' 8' ' ' TRP . 4.5 pp . . . . . 0 C--O 1.231 0.125 0 CA-C-N 116.473 -0.331 . . . . 0.0 111.812 -179.567 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 3' ' ' ARG . . . . . 0.487 ' N ' ' HD2' ' A' ' 3' ' ' ARG . 0.3 OUTLIER . . . . . 0 C--O 1.226 -0.177 0 CA-C-O 121.006 0.431 . . . . 0.0 110.782 . . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . 0.815 ' HB3' ' HB3' ' A' ' 8' ' ' TRP . 13.8 m-30 -48.89 -25.64 2.02 Favored 'General case' 0 C--N 1.324 -0.532 0 CA-C-O 121.377 0.608 . . . . 0.0 111.224 -179.93 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -56.7 -41.98 78.31 Favored 'General case' 0 C--N 1.312 -1.036 0 CA-C-N 115.864 -0.607 . . . . 0.0 112.157 -179.68 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 6' ' ' TRP . . . . . 0.821 ' CE3' ' HB3' ' A' ' 7' ' ' TRP . 34.5 p-90 -84.97 14.3 5.07 Favored 'General case' 0 CA--C 1.53 0.177 0 N-CA-C 112.926 0.713 . . . . 0.0 112.926 -179.224 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 7' ' ' TRP . . . . . 0.882 ' HA ' ' HB3' ' A' ' 10' ' ' PHE . 30.0 p-90 -166.02 -44.49 0.03 OUTLIER 'General case' 0 CA--C 1.514 -0.416 0 N-CA-C 114.831 1.419 . . . . 0.0 114.831 -179.23 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 8' ' ' TRP . . . . . 0.815 ' HB3' ' HB3' ' A' ' 4' ' ' PHE . 0.0 OUTLIER -51.0 -32.99 22.93 Favored 'General case' 0 C--N 1.312 -1.042 0 N-CA-C 106.562 -1.644 . . . . 0.0 106.562 179.366 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -75.69 -38.63 58.51 Favored 'General case' 0 N--CA 1.443 -0.801 0 CA-C-N 113.859 -1.518 . . . . 0.0 108.298 177.108 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . 0.882 ' HB3' ' HA ' ' A' ' 7' ' ' TRP . 0.2 OUTLIER -51.43 -31.36 22.73 Favored 'General case' 0 CA--C 1.532 0.259 0 CA-C-N 114.408 -1.269 . . . . 0.0 109.071 177.336 . . . . . . . . 3 3 . 1 . 010 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . 0.481 HD11 ' CZ3' ' A' ' 7' ' ' TRP . 22.1 mt . . . . . 0 C--N 1.332 -0.17 0 CA-C-N 115.601 -0.727 . . . . 0.0 111.633 179.481 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 3' ' ' ARG . . . . . 0.484 ' N ' ' HD2' ' A' ' 3' ' ' ARG . 9.4 mpt_? . . . . . 0 C--O 1.227 -0.129 0 CA-C-O 120.966 0.412 . . . . 0.0 110.883 . . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . 0.832 ' HB3' ' HB3' ' A' ' 8' ' ' TRP . 17.6 m-30 -48.68 -25.53 1.83 Allowed 'General case' 0 C--N 1.324 -0.505 0 CA-C-O 121.279 0.562 . . . . 0.0 111.66 -179.751 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -56.31 -41.63 76.29 Favored 'General case' 0 C--N 1.311 -1.084 0 CA-C-N 115.945 -0.571 . . . . 0.0 112.4 -179.359 . . . . . . . . 1 1 . 1 . 011 nuclear orig core ' A' A ' 6' ' ' TRP . . . . . 0.827 ' CE3' ' HB3' ' A' ' 7' ' ' TRP . 32.6 p-90 -87.04 17.2 4.32 Favored 'General case' 0 CA--C 1.532 0.252 0 N-CA-C 113.159 0.8 . . . . 0.0 113.159 -179.002 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 7' ' ' TRP . . . . . 0.827 ' HB3' ' CE3' ' A' ' 6' ' ' TRP . 29.0 p-90 -171.29 -38.81 0.02 OUTLIER 'General case' 0 N--CA 1.468 0.426 0 N-CA-C 114.914 1.449 . . . . 0.0 114.914 -178.807 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 8' ' ' TRP . . . . . 0.832 ' HB3' ' HB3' ' A' ' 4' ' ' PHE . 0.1 OUTLIER -51.65 -28.32 14.16 Favored 'General case' 0 C--N 1.311 -1.089 0 N-CA-C 107.454 -1.313 . . . . 0.0 107.454 -179.303 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 9' ' ' ALA . . . . . 0.417 ' N ' ' C ' ' A' ' 7' ' ' TRP . . . -77.71 -38.2 47.84 Favored 'General case' 0 N--CA 1.437 -1.092 0 CA-C-N 114.216 -1.356 . . . . 0.0 107.802 176.911 . . . . . . . . 2 2 . 1 . 011 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . 0.82 ' HB3' ' HA ' ' A' ' 7' ' ' TRP . 0.1 OUTLIER -50.03 -46.02 52.58 Favored 'General case' 0 N--CA 1.466 0.351 0 CA-C-N 114.115 -1.402 . . . . 0.0 110.345 177.927 . . . . . . . . 3 3 . 1 . 011 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . 0.643 ' HG ' ' O ' ' A' ' 8' ' ' TRP . 4.6 pp . . . . . 0 N--CA 1.462 0.144 0 CA-C-N 116.309 -0.405 . . . . 0.0 111.733 -179.585 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 3' ' ' ARG . . . . . 0.492 ' H ' ' HD3' ' A' ' 3' ' ' ARG . 0.0 OUTLIER . . . . . 0 CA--C 1.529 0.135 0 CA-C-O 120.695 0.283 . . . . 0.0 111.504 . . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . 0.832 ' HB3' ' HB3' ' A' ' 8' ' ' TRP . 16.8 m-30 -49.23 -24.14 1.65 Allowed 'General case' 0 C--N 1.324 -0.506 0 CA-C-O 121.18 0.514 . . . . 0.0 111.76 -179.797 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -57.47 -42.77 83.23 Favored 'General case' 0 C--N 1.312 -1.043 0 N-CA-C 112.392 0.516 . . . . 0.0 112.392 -179.248 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 6' ' ' TRP . . . . . 0.833 ' CE3' ' HB3' ' A' ' 7' ' ' TRP . 34.4 p-90 -84.24 15.12 3.74 Favored 'General case' 0 CA--C 1.532 0.261 0 N-CA-C 113.253 0.835 . . . . 0.0 113.253 -178.964 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 7' ' ' TRP . . . . . 0.884 ' HA ' ' HB3' ' A' ' 10' ' ' PHE . 27.3 p-90 -168.5 -40.51 0.02 OUTLIER 'General case' 0 N--CA 1.468 0.425 0 N-CA-C 114.864 1.431 . . . . 0.0 114.864 -178.943 . . . . . . . . 2 2 . 1 . 012 nuclear orig core ' A' A ' 8' ' ' TRP . . . . . 0.832 ' HB3' ' HB3' ' A' ' 4' ' ' PHE . 0.0 OUTLIER -52.34 -29.17 22.41 Favored 'General case' 0 C--N 1.311 -1.082 0 N-CA-C 106.735 -1.58 . . . . 0.0 106.735 179.899 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -76.29 -37.33 57.63 Favored 'General case' 0 N--CA 1.438 -1.053 0 CA-C-N 114.036 -1.438 . . . . 0.0 107.937 177.025 . . . . . . . . 1 1 . 1 . 012 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . 0.884 ' HB3' ' HA ' ' A' ' 7' ' ' TRP . 0.1 OUTLIER -53.6 -40.7 65.91 Favored 'General case' 0 CA--C 1.535 0.395 0 CA-C-N 113.981 -1.463 . . . . 0.0 110.838 178.094 . . . . . . . . 3 3 . 1 . 012 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . 0.576 ' HG ' ' O ' ' A' ' 8' ' ' TRP . 4.6 pp . . . . . 0 N--CA 1.462 0.17 0 N-CA-C 112.142 0.423 . . . . 0.0 112.142 -179.163 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 3' ' ' ARG . . . . . . . . . . . . . 4.4 ptp85 . . . . . 0 C--O 1.227 -0.093 0 CA-C-O 120.798 0.332 . . . . 0.0 111.357 . . . . . . . . . 0 0 . 1 . 013 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . 0.857 ' HB3' ' HB3' ' A' ' 8' ' ' TRP . 16.9 m-30 -48.31 -25.89 1.77 Allowed 'General case' 0 C--N 1.324 -0.52 0 CA-C-O 121.347 0.594 . . . . 0.0 111.636 -179.866 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -55.81 -39.63 71.59 Favored 'General case' 0 C--N 1.311 -1.082 0 CA-C-N 115.888 -0.596 . . . . 0.0 112.449 -179.239 . . . . . . . . 1 1 . 1 . 013 nuclear orig core ' A' A ' 6' ' ' TRP . . . . . 0.831 ' CE3' ' HB3' ' A' ' 7' ' ' TRP . 30.8 p-90 -88.99 16.63 6.72 Favored 'General case' 0 CA--C 1.533 0.289 0 N-CA-C 113.254 0.835 . . . . 0.0 113.254 -179.076 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 7' ' ' TRP . . . . . 0.859 ' HA ' ' HB3' ' A' ' 10' ' ' PHE . 30.2 p-90 -170.05 -38.48 0.02 OUTLIER 'General case' 0 N--CA 1.469 0.511 0 N-CA-C 114.721 1.378 . . . . 0.0 114.721 -178.886 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 8' ' ' TRP . . . . . 0.857 ' HB3' ' HB3' ' A' ' 4' ' ' PHE . 0.1 OUTLIER -52.58 -28.7 22.12 Favored 'General case' 0 C--N 1.312 -1.044 0 N-CA-C 106.692 -1.595 . . . . 0.0 106.692 179.911 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 9' ' ' ALA . . . . . 0.404 ' N ' ' C ' ' A' ' 7' ' ' TRP . . . -76.71 -35.99 57.5 Favored 'General case' 0 N--CA 1.437 -1.102 0 CA-C-N 113.96 -1.473 . . . . 0.0 108.048 177.174 . . . . . . . . 2 2 . 1 . 013 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . 0.859 ' HB3' ' HA ' ' A' ' 7' ' ' TRP . 0.1 OUTLIER -55.01 -40.58 70.31 Favored 'General case' 0 CA--C 1.536 0.414 0 CA-C-N 114.048 -1.433 . . . . 0.0 111.205 178.304 . . . . . . . . 3 3 . 1 . 013 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . 0.601 ' HG ' ' O ' ' A' ' 8' ' ' TRP . 4.6 pp . . . . . 0 N--CA 1.463 0.196 0 N-CA-C 112.631 0.604 . . . . 0.0 112.631 -178.696 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 3' ' ' ARG . . . . . 0.771 ' H ' ' HD2' ' A' ' 3' ' ' ARG . 0.0 OUTLIER . . . . . 0 C--O 1.223 -0.327 0 N-CA-C 112.272 0.471 . . . . 0.0 112.272 . . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . 0.984 ' HA ' ' NE1' ' A' ' 7' ' ' TRP . 9.2 m-85 -49.09 -33.42 11.63 Favored 'General case' 0 CA--C 1.501 -0.926 0 CA-C-O 121.269 0.557 . . . . 0.0 110.832 -179.04 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -48.07 -11.97 0.03 OUTLIER 'General case' 0 C--N 1.303 -1.421 0 CA-C-N 114.981 -1.008 . . . . 0.0 113.655 179.569 . . . . . . . . 1 1 . 1 . 014 nuclear orig core ' A' A ' 6' ' ' TRP . . . . . 0.631 ' CE3' ' HB3' ' A' ' 7' ' ' TRP . 11.4 p-90 -121.5 23.04 10.49 Favored 'General case' 0 N--CA 1.476 0.874 0 N-CA-C 113.482 0.919 . . . . 0.0 113.482 179.998 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 7' ' ' TRP . . . . . 0.984 ' NE1' ' HA ' ' A' ' 4' ' ' PHE . 2.7 p-90 -175.06 -26.39 0.01 OUTLIER 'General case' 0 N--CA 1.477 0.912 0 N-CA-C 112.572 0.582 . . . . 0.0 112.572 -179.338 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 8' ' ' TRP . . . . . 0.982 ' HB3' ' HB3' ' A' ' 4' ' ' PHE . 0.0 OUTLIER -48.02 -15.15 0.06 Allowed 'General case' 0 C--N 1.317 -0.815 0 CA-C-O 121.791 0.805 . . . . 0.0 111.958 -179.448 . . . . . . . . 3 3 . 1 . 014 nuclear orig core ' A' A ' 9' ' ' ALA . . . . . 0.796 ' H ' ' HE3' ' A' ' 8' ' ' TRP . . . -107.9 -31.43 8.0 Favored 'General case' 0 N--CA 1.431 -1.379 0 CA-C-N 114.178 -1.373 . . . . 0.0 107.804 179.317 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . 0.614 ' HB3' ' O ' ' A' ' 7' ' ' TRP . 1.3 t80 -49.79 -24.52 2.43 Favored 'General case' 0 N--CA 1.453 -0.282 0 N-CA-C 105.597 -2.001 . . . . 0.0 105.597 174.693 . . . . . . . . 2 2 . 1 . 014 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . 0.57 ' HG ' ' O ' ' A' ' 7' ' ' TRP . 0.3 OUTLIER . . . . . 0 N--CA 1.447 -0.591 0 CA-C-N 113.103 -1.862 . . . . 0.0 110.177 178.366 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 3' ' ' ARG . . . . . 0.507 ' H ' ' HD2' ' A' ' 3' ' ' ARG . 9.2 mpt_? . . . . . 0 N--CA 1.462 0.153 0 CA-C-O 120.747 0.308 . . . . 0.0 111.728 . . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . 0.843 ' HB3' ' HB3' ' A' ' 8' ' ' TRP . 15.3 m-30 -46.75 -27.65 1.26 Allowed 'General case' 0 C--N 1.323 -0.551 0 CA-C-O 121.207 0.527 . . . . 0.0 111.846 -179.353 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -54.12 -42.46 69.47 Favored 'General case' 0 C--N 1.311 -1.065 0 N-CA-C 112.54 0.57 . . . . 0.0 112.54 -179.262 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 6' ' ' TRP . . . . . 0.824 ' CE3' ' HB3' ' A' ' 7' ' ' TRP . 33.6 p-90 -85.35 15.68 4.22 Favored 'General case' 0 N--CA 1.463 0.205 0 N-CA-C 113.04 0.756 . . . . 0.0 113.04 -179.071 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 7' ' ' TRP . . . . . 0.824 ' HB3' ' CE3' ' A' ' 6' ' ' TRP . 31.2 p-90 -167.97 -43.1 0.02 OUTLIER 'General case' 0 N--CA 1.467 0.375 0 N-CA-C 115.012 1.486 . . . . 0.0 115.012 -179.004 . . . . . . . . 2 2 . 1 . 015 nuclear orig core ' A' A ' 8' ' ' TRP . . . . . 0.843 ' HB3' ' HB3' ' A' ' 4' ' ' PHE . 0.3 OUTLIER -49.65 -33.85 16.68 Favored 'General case' 0 C--N 1.313 -0.992 0 N-CA-C 106.795 -1.557 . . . . 0.0 106.795 -179.959 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -75.32 -39.19 59.72 Favored 'General case' 0 N--CA 1.441 -0.877 0 CA-C-N 114.005 -1.452 . . . . 0.0 108.284 177.235 . . . . . . . . 1 1 . 1 . 015 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . 0.816 ' HB3' ' HA ' ' A' ' 7' ' ' TRP . 0.4 OUTLIER -49.09 -29.38 5.11 Favored 'General case' 0 N--CA 1.466 0.357 0 CA-C-N 114.517 -1.22 . . . . 0.0 109.276 177.271 . . . . . . . . 3 3 . 1 . 015 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . 0.49 HD13 ' CZ3' ' A' ' 7' ' ' TRP . 16.7 mt . . . . . 0 C--N 1.332 -0.183 0 CA-C-N 115.556 -0.747 . . . . 0.0 111.772 179.643 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 3' ' ' ARG . . . . . . . . . . . . . 8.3 ptm180 . . . . . 0 C--O 1.226 -0.138 0 CA-C-O 121.128 0.49 . . . . 0.0 110.118 . . . . . . . . . 0 0 . 1 . 016 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . 0.822 ' HB3' ' HB3' ' A' ' 8' ' ' TRP . 15.5 m-30 -50.12 -27.69 6.12 Favored 'General case' 0 C--N 1.325 -0.487 0 CA-C-O 121.364 0.602 . . . . 0.0 111.4 179.442 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -54.1 -39.74 66.64 Favored 'General case' 0 C--N 1.31 -1.144 0 CA-C-N 115.878 -0.601 . . . . 0.0 112.471 -179.006 . . . . . . . . 1 1 . 1 . 016 nuclear orig core ' A' A ' 6' ' ' TRP . . . . . 0.821 ' CE3' ' HB3' ' A' ' 7' ' ' TRP . 28.9 p-90 -88.64 16.22 6.98 Favored 'General case' 0 CA--C 1.532 0.252 0 N-CA-C 113.191 0.812 . . . . 0.0 113.191 -179.162 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 7' ' ' TRP . . . . . 0.879 ' HA ' ' HB3' ' A' ' 10' ' ' PHE . 31.6 p-90 -168.6 -39.76 0.02 OUTLIER 'General case' 0 N--CA 1.468 0.465 0 N-CA-C 114.621 1.341 . . . . 0.0 114.621 -179.077 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 8' ' ' TRP . . . . . 0.822 ' HB3' ' HB3' ' A' ' 4' ' ' PHE . 0.2 OUTLIER -53.64 -25.86 19.68 Favored 'General case' 0 C--N 1.31 -1.141 0 N-CA-C 106.846 -1.539 . . . . 0.0 106.846 179.696 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 9' ' ' ALA . . . . . 0.408 ' N ' ' C ' ' A' ' 7' ' ' TRP . . . -78.11 -38.1 44.79 Favored 'General case' 0 N--CA 1.438 -1.027 0 CA-C-N 114.003 -1.453 . . . . 0.0 107.612 176.485 . . . . . . . . 2 2 . 1 . 016 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . 0.879 ' HB3' ' HA ' ' A' ' 7' ' ' TRP . 0.1 OUTLIER -54.72 -41.56 70.46 Favored 'General case' 0 CA--C 1.535 0.391 0 CA-C-N 113.687 -1.597 . . . . 0.0 110.861 178.121 . . . . . . . . 3 3 . 1 . 016 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . 0.55 ' HG ' ' O ' ' A' ' 8' ' ' TRP . 4.5 pp . . . . . 0 C--O 1.231 0.127 0 CA-C-N 116.572 -0.285 . . . . 0.0 111.747 -179.205 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 3' ' ' ARG . . . . . 0.577 ' HA ' ' HE1' ' A' ' 6' ' ' TRP . 67.2 mtp180 . . . . . 0 C--O 1.232 0.134 0 CA-C-O 120.91 0.386 . . . . 0.0 110.599 . . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . 0.72 ' HD1' ' N ' ' A' ' 4' ' ' PHE . 0.0 OUTLIER -176.14 -46.89 0.01 OUTLIER 'General case' 0 C--N 1.327 -0.411 0 CA-C-O 121.49 0.662 . . . . 0.0 111.181 179.931 . . . . . . . . 3 3 . 1 . 017 nuclear orig core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -61.8 -34.43 75.9 Favored 'General case' 0 C--N 1.314 -0.961 0 CA-C-N 115.691 -0.686 . . . . 0.0 110.785 -179.391 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 6' ' ' TRP . . . . . 0.758 ' CE3' ' HB3' ' A' ' 7' ' ' TRP . 56.5 p-90 -85.14 7.9 20.1 Favored 'General case' 0 CA--C 1.533 0.309 0 N-CA-C 112.497 0.554 . . . . 0.0 112.497 -179.376 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 7' ' ' TRP . . . . . 0.758 ' HB3' ' CE3' ' A' ' 6' ' ' TRP . 3.3 p-90 -175.37 -39.08 0.01 OUTLIER 'General case' 0 N--CA 1.47 0.557 0 N-CA-C 115.267 1.58 . . . . 0.0 115.267 -178.973 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 8' ' ' TRP . . . . . 0.662 ' HB3' ' CA ' ' A' ' 4' ' ' PHE . 1.9 t-105 -49.15 -28.74 4.61 Favored 'General case' 0 C--N 1.314 -0.962 0 N-CA-C 107.854 -1.165 . . . . 0.0 107.854 -179.238 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -80.82 -37.52 29.95 Favored 'General case' 0 N--CA 1.446 -0.646 0 CA-C-N 114.535 -1.211 . . . . 0.0 108.343 176.334 . . . . . . . . 1 1 . 1 . 017 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . 0.695 ' HB3' ' O ' ' A' ' 7' ' ' TRP . 1.7 t80 -49.5 -50.52 41.23 Favored 'General case' 0 N--CA 1.468 0.445 0 CA-C-N 114.203 -1.362 . . . . 0.0 111.745 178.711 . . . . . . . . 2 2 . 1 . 017 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 3.7 pp . . . . . 0 CA--C 1.531 0.233 0 N-CA-C 113.197 0.814 . . . . 0.0 113.197 -178.413 . . . . . . . . 0 0 . 1 . 018 nuclear orig core ' A' A ' 3' ' ' ARG . . . . . 0.564 ' HB3' ' CZ2' ' A' ' 6' ' ' TRP . 77.2 mtp180 . . . . . 0 CA--C 1.52 -0.206 0 CA-C-O 120.997 0.427 . . . . 0.0 111.069 . . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . 0.863 ' HB3' ' HB3' ' A' ' 8' ' ' TRP . 11.6 m-30 -43.95 -29.62 0.6 Allowed 'General case' 0 C--N 1.324 -0.541 0 CA-C-N 115.715 -0.675 . . . . 0.0 111.678 -179.52 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -54.02 -42.72 69.42 Favored 'General case' 0 C--N 1.31 -1.122 0 CA-C-N 116.001 -0.545 . . . . 0.0 112.215 -179.439 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 6' ' ' TRP . . . . . 0.845 ' CE3' ' HB3' ' A' ' 7' ' ' TRP . 30.0 p-90 -87.94 16.46 5.91 Favored 'General case' 0 CA--C 1.529 0.163 0 N-CA-C 113.048 0.759 . . . . 0.0 113.048 -179.327 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 7' ' ' TRP . . . . . 0.885 ' HA ' ' HB3' ' A' ' 10' ' ' PHE . 34.9 p-90 -168.29 -40.64 0.02 OUTLIER 'General case' 0 CA--C 1.515 -0.391 0 N-CA-C 114.943 1.461 . . . . 0.0 114.943 -178.787 . . . . . . . . 2 2 . 1 . 018 nuclear orig core ' A' A ' 8' ' ' TRP . . . . . 0.863 ' HB3' ' HB3' ' A' ' 4' ' ' PHE . 0.4 OUTLIER -50.28 -30.01 10.94 Favored 'General case' 0 C--N 1.312 -1.045 0 N-CA-C 107.356 -1.349 . . . . 0.0 107.356 -179.696 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -77.98 -37.76 46.62 Favored 'General case' 0 N--CA 1.437 -1.084 0 CA-C-N 114.374 -1.285 . . . . 0.0 108.113 177.568 . . . . . . . . 1 1 . 1 . 018 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . 0.885 ' HB3' ' HA ' ' A' ' 7' ' ' TRP . 0.1 OUTLIER -51.28 -48.36 62.27 Favored 'General case' 0 CA--C 1.534 0.358 0 CA-C-N 114.128 -1.396 . . . . 0.0 110.511 178.064 . . . . . . . . 3 3 . 1 . 018 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . 0.65 ' HG ' ' O ' ' A' ' 8' ' ' TRP . 4.6 pp . . . . . 0 C--N 1.332 -0.183 0 CA-C-N 116.302 -0.408 . . . . 0.0 111.644 -179.546 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 3' ' ' ARG . . . . . 0.548 ' HB3' ' CZ2' ' A' ' 6' ' ' TRP . 44.4 mtm-85 . . . . . 0 N--CA 1.455 -0.211 0 CA-C-O 120.769 0.319 . . . . 0.0 110.645 . . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . 0.677 ' HD1' ' N ' ' A' ' 4' ' ' PHE . 0.0 OUTLIER -38.87 -29.88 0.04 OUTLIER 'General case' 0 C--N 1.329 -0.286 0 N-CA-C 113.061 0.763 . . . . 0.0 113.061 -179.697 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -60.42 -45.7 92.69 Favored 'General case' 0 C--N 1.318 -0.773 0 N-CA-C 112.239 0.459 . . . . 0.0 112.239 -178.616 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 6' ' ' TRP . . . . . 0.836 ' CE3' ' HB3' ' A' ' 7' ' ' TRP . 41.9 p-90 -80.98 14.47 2.23 Favored 'General case' 0 C--N 1.329 -0.309 0 N-CA-C 112.929 0.715 . . . . 0.0 112.929 -178.962 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 7' ' ' TRP . . . . . 0.836 ' HB3' ' CE3' ' A' ' 6' ' ' TRP . 21.0 p-90 -172.38 -38.53 0.02 OUTLIER 'General case' 0 N--CA 1.468 0.441 0 N-CA-C 116.055 1.872 . . . . 0.0 116.055 -178.869 . . . . . . . . 2 2 . 1 . 019 nuclear orig core ' A' A ' 8' ' ' TRP . . . . . 0.641 ' HB3' ' HB2' ' A' ' 4' ' ' PHE . 0.0 OUTLIER -49.82 -30.87 10.56 Favored 'General case' 0 C--N 1.308 -1.212 0 N-CA-C 107.732 -1.21 . . . . 0.0 107.732 -178.978 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -77.28 -36.12 54.55 Favored 'General case' 0 N--CA 1.445 -0.678 0 CA-C-N 114.729 -1.123 . . . . 0.0 108.281 177.031 . . . . . . . . 1 1 . 1 . 019 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . 0.748 ' HB3' ' HA ' ' A' ' 7' ' ' TRP . 0.2 OUTLIER -50.89 -42.87 59.54 Favored 'General case' 0 CA--C 1.534 0.347 0 CA-C-N 114.38 -1.282 . . . . 0.0 110.61 178.272 . . . . . . . . 3 3 . 1 . 019 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . 0.53 ' HG ' ' O ' ' A' ' 8' ' ' TRP . 4.4 pp . . . . . 0 CA--C 1.532 0.286 0 N-CA-C 113.055 0.761 . . . . 0.0 113.055 -178.837 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 3' ' ' ARG . . . . . 0.416 ' N ' ' HD2' ' A' ' 3' ' ' ARG . 8.7 mpt_? . . . . . 0 C--O 1.225 -0.196 0 CA-C-O 120.976 0.417 . . . . 0.0 110.798 . . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 4' ' ' PHE . . . . . 0.816 ' HB3' ' HB3' ' A' ' 8' ' ' TRP . 15.0 m-30 -48.38 -25.93 1.84 Allowed 'General case' 0 C--N 1.325 -0.491 0 CA-C-O 121.337 0.589 . . . . 0.0 111.477 -179.678 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -56.11 -42.67 77.18 Favored 'General case' 0 C--N 1.311 -1.087 0 CA-C-N 115.76 -0.654 . . . . 0.0 112.296 -179.455 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 6' ' ' TRP . . . . . 0.821 ' CE3' ' HB3' ' A' ' 7' ' ' TRP . 34.0 p-90 -84.44 13.54 5.36 Favored 'General case' 0 CA--C 1.529 0.157 0 N-CA-C 112.994 0.739 . . . . 0.0 112.994 -179.205 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 7' ' ' TRP . . . . . 0.942 ' HA ' ' HB3' ' A' ' 10' ' ' PHE . 28.8 p-90 -164.61 -45.35 0.03 OUTLIER 'General case' 0 CA--C 1.513 -0.458 0 N-CA-C 114.913 1.449 . . . . 0.0 114.913 -179.277 . . . . . . . . 2 2 . 1 . 020 nuclear orig core ' A' A ' 8' ' ' TRP . . . . . 0.816 ' HB3' ' HB3' ' A' ' 4' ' ' PHE . 0.0 OUTLIER -50.4 -34.17 23.41 Favored 'General case' 0 C--N 1.312 -1.027 0 N-CA-C 106.843 -1.54 . . . . 0.0 106.843 179.599 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -75.61 -38.46 58.97 Favored 'General case' 0 N--CA 1.443 -0.788 0 CA-C-N 113.936 -1.484 . . . . 0.0 108.34 177.349 . . . . . . . . 1 1 . 1 . 020 nuclear orig core ' A' A ' 10' ' ' PHE . . . . . 0.942 ' HB3' ' HA ' ' A' ' 7' ' ' TRP . 0.2 OUTLIER -51.4 -32.76 27.41 Favored 'General case' 0 N--CA 1.463 0.223 0 CA-C-N 114.395 -1.275 . . . . 0.0 109.328 177.466 . . . . . . . . 3 3 . 1 . 020 nuclear orig core ' A' A ' 11' ' ' LEU . . . . . 0.449 HD11 ' CZ3' ' A' ' 7' ' ' TRP . 25.8 mt . . . . . 0 C--N 1.331 -0.233 0 CA-C-N 115.637 -0.71 . . . . 0.0 111.717 179.802 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 1' ' ' VAL . . . . . 0.715 HG21 ' HB2' ' A' ' 4' ' ' PHE . 13.0 p . . . . . 0 N--CA 1.486 1.325 0 CA-C-O 121.395 0.617 . . . . 0.0 110.895 . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' ARG . . . . . 0.628 ' HA ' ' HE ' ' A' ' 2' ' ' ARG . 3.2 mmp_? -62.87 -56.8 14.08 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.94 -0.573 . . . . 0.0 110.722 179.816 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' ARG . . . . . 0.712 ' H ' ' HD2' ' A' ' 3' ' ' ARG . 0.4 OUTLIER -88.25 -41.04 13.2 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.161 -0.472 . . . . 0.0 110.68 179.583 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . 0.822 ' HB3' ' HB3' ' A' ' 8' ' ' TRP . 17.0 m-30 -50.6 -25.84 4.64 Favored 'General case' 0 C--N 1.324 -0.515 0 CA-C-O 121.444 0.64 . . . . 0.0 111.252 179.851 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' ALA . . . . . 0.489 ' N ' HG22 ' A' ' 1' ' ' VAL . . . -55.62 -40.56 72.27 Favored 'General case' 0 C--N 1.312 -1.057 0 CA-C-N 115.742 -0.663 . . . . 0.0 112.434 -179.394 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' TRP . . . . . 0.831 ' CE3' ' HB3' ' A' ' 7' ' ' TRP . 31.8 p-90 -87.35 15.21 6.7 Favored 'General case' 0 CA--C 1.531 0.228 0 N-CA-C 113.146 0.795 . . . . 0.0 113.146 -179.013 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' TRP . . . . . 0.88 ' HA ' ' HB3' ' A' ' 10' ' ' PHE . 30.0 p-90 -167.86 -41.23 0.02 OUTLIER 'General case' 0 CA--C 1.513 -0.447 0 N-CA-C 114.644 1.35 . . . . 0.0 114.644 -179.085 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' TRP . . . . . 0.822 ' HB3' ' HB3' ' A' ' 4' ' ' PHE . 0.1 OUTLIER -52.05 -28.83 18.72 Favored 'General case' 0 C--N 1.312 -1.039 0 N-CA-C 106.611 -1.626 . . . . 0.0 106.611 179.737 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . 0.724 ' HA ' ' HG2' ' A' ' 12' ' ' ARG . . . -77.14 -38.21 52.47 Favored 'General case' 0 N--CA 1.438 -1.032 0 CA-C-N 113.88 -1.509 . . . . 0.0 107.93 177.129 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . 0.88 ' HB3' ' HA ' ' A' ' 7' ' ' TRP . 0.1 OUTLIER -52.03 -43.4 63.71 Favored 'General case' 0 CA--C 1.532 0.286 0 CA-C-N 114.052 -1.431 . . . . 0.0 110.286 177.964 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.594 ' HG ' ' O ' ' A' ' 8' ' ' TRP . 4.6 pp -75.27 -39.82 59.41 Favored 'General case' 0 CA--C 1.53 0.203 0 CA-C-N 116.345 -0.389 . . . . 0.0 111.945 -179.443 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 12' ' ' ARG . . . . . 0.724 ' HG2' ' HA ' ' A' ' 9' ' ' ALA . 15.5 ptm180 -77.3 31.87 0.15 Allowed 'General case' 0 N--CA 1.463 0.178 0 CA-C-O 120.688 0.28 . . . . 0.0 111.365 -179.545 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 13' ' ' ARG . . . . . 0.428 ' HG3' HH11 ' A' ' 13' ' ' ARG . 7.5 ptm180 -68.88 -37.38 78.99 Favored 'General case' 0 C--O 1.249 1.075 0 CA-C-O 118.108 -0.949 . . . . 0.0 110.978 179.925 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 14' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.328 -0.327 1 O-C-N 112.962 -6.086 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 1' ' ' VAL . . . . . 0.704 HG23 ' HB2' ' A' ' 4' ' ' PHE . 34.5 m . . . . . 0 N--CA 1.486 1.357 0 CA-C-O 120.756 0.312 . . . . 0.0 111.191 . . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 2' ' ' ARG . . . . . 0.405 ' O ' ' HB1' ' A' ' 5' ' ' ALA . 19.6 ttm105 -73.43 -72.71 0.24 Allowed 'General case' 0 C--N 1.332 -0.193 0 CA-C-N 116.364 -0.38 . . . . 0.0 111.758 -179.36 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 3' ' ' ARG . . . . . 0.508 ' HD3' ' N ' ' A' ' 3' ' ' ARG . 1.0 OUTLIER -71.25 -52.79 17.02 Favored 'General case' 0 C--N 1.332 -0.195 0 CA-C-O 120.989 0.423 . . . . 0.0 111.399 -179.447 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . 0.878 ' HB3' ' HB3' ' A' ' 8' ' ' TRP . 13.9 m-30 -47.1 -28.42 1.75 Allowed 'General case' 0 C--N 1.323 -0.586 0 CA-C-O 121.268 0.556 . . . . 0.0 111.559 -179.316 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 5' ' ' ALA . . . . . 0.585 ' N ' HG23 ' A' ' 1' ' ' VAL . . . -53.18 -41.08 64.88 Favored 'General case' 0 C--N 1.311 -1.085 0 CA-C-N 115.99 -0.55 . . . . 0.0 112.451 -179.34 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 6' ' ' TRP . . . . . 0.842 ' CE3' ' HB3' ' A' ' 7' ' ' TRP . 28.5 p-90 -88.93 16.98 6.13 Favored 'General case' 0 CA--C 1.531 0.215 0 N-CA-C 113.145 0.795 . . . . 0.0 113.145 -179.088 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 7' ' ' TRP . . . . . 0.842 ' HB3' ' CE3' ' A' ' 6' ' ' TRP . 33.9 p-90 -169.31 -39.67 0.02 OUTLIER 'General case' 0 CA--C 1.515 -0.386 0 N-CA-C 114.907 1.447 . . . . 0.0 114.907 -178.896 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 8' ' ' TRP . . . . . 0.878 ' HB3' ' HB3' ' A' ' 4' ' ' PHE . 0.6 OUTLIER -50.93 -29.18 11.43 Favored 'General case' 0 C--N 1.311 -1.075 0 N-CA-C 107.368 -1.345 . . . . 0.0 107.368 -179.433 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . 0.472 ' HA ' ' CD ' ' A' ' 12' ' ' ARG . . . -78.59 -37.11 43.31 Favored 'General case' 0 N--CA 1.438 -1.062 0 CA-C-N 114.343 -1.299 . . . . 0.0 108.081 177.416 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . 0.826 ' HB3' ' HA ' ' A' ' 7' ' ' TRP . 0.1 OUTLIER -51.31 -44.13 61.87 Favored 'General case' 0 CA--C 1.533 0.321 0 CA-C-N 114.001 -1.454 . . . . 0.0 110.59 178.073 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.631 ' HG ' ' O ' ' A' ' 8' ' ' TRP . 4.6 pp -71.8 -34.01 69.02 Favored 'General case' 0 N--CA 1.464 0.261 0 N-CA-C 112.063 0.394 . . . . 0.0 112.063 -179.387 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 12' ' ' ARG . . . . . 0.516 ' HG3' ' O ' ' A' ' 8' ' ' TRP . 73.8 mtp180 -49.05 -37.73 21.77 Favored 'General case' 0 N--CA 1.463 0.222 0 CA-C-N 116.47 -0.332 . . . . 0.0 111.671 -178.959 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 13' ' ' ARG . . . . . 0.545 ' HG2' ' O ' ' A' ' 10' ' ' PHE . 37.7 ptt180 -52.55 -26.09 12.29 Favored 'General case' 0 C--O 1.249 1.064 0 CA-C-O 118.077 -0.964 . . . . 0.0 111.168 -179.297 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 14' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.328 -0.33 0 CA-C-N 119.381 0.991 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 1' ' ' VAL . . . . . 0.877 HG13 ' HB2' ' A' ' 4' ' ' PHE . 15.2 t . . . . . 0 N--CA 1.485 1.305 0 CA-C-O 121.095 0.474 . . . . 0.0 110.718 . . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 2' ' ' ARG . . . . . 0.45 ' N ' ' HD2' ' A' ' 2' ' ' ARG . 0.2 OUTLIER -60.19 -62.67 1.7 Allowed 'General case' 0 C--N 1.331 -0.205 0 CA-C-N 116.071 -0.513 . . . . 0.0 110.77 179.98 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 3' ' ' ARG . . . . . 0.573 ' HB3' ' CZ2' ' A' ' 6' ' ' TRP . 99.8 mtt180 -89.17 -41.2 12.39 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.171 -0.468 . . . . 0.0 110.967 179.637 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . 0.877 ' HB2' HG13 ' A' ' 1' ' ' VAL . 11.9 m-30 -45.81 -28.67 1.12 Allowed 'General case' 0 C--N 1.324 -0.516 0 CA-C-O 121.493 0.663 . . . . 0.0 111.168 -179.841 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -54.25 -42.11 69.53 Favored 'General case' 0 C--N 1.311 -1.094 0 CA-C-N 115.652 -0.704 . . . . 0.0 112.115 -179.548 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 6' ' ' TRP . . . . . 0.854 ' CE3' ' HB3' ' A' ' 7' ' ' TRP . 29.4 p-90 -89.12 16.49 7.1 Favored 'General case' 0 N--CA 1.463 0.215 0 N-CA-C 113.021 0.749 . . . . 0.0 113.021 -179.472 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 7' ' ' TRP . . . . . 0.854 ' HB3' ' CE3' ' A' ' 6' ' ' TRP . 34.6 p-90 -167.83 -40.1 0.02 OUTLIER 'General case' 0 CA--C 1.514 -0.438 0 N-CA-C 114.994 1.479 . . . . 0.0 114.994 -178.91 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 8' ' ' TRP . . . . . 0.861 ' HB3' ' HB3' ' A' ' 4' ' ' PHE . 0.4 OUTLIER -51.06 -29.09 11.93 Favored 'General case' 0 C--N 1.312 -1.046 0 N-CA-C 107.215 -1.402 . . . . 0.0 107.215 -179.848 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . 0.477 ' HA ' ' NE ' ' A' ' 12' ' ' ARG . . . -78.31 -38.12 43.09 Favored 'General case' 0 N--CA 1.437 -1.125 0 CA-C-N 114.117 -1.401 . . . . 0.0 108.047 177.305 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . 0.853 ' HB3' ' HA ' ' A' ' 7' ' ' TRP . 0.1 OUTLIER -50.78 -44.55 58.79 Favored 'General case' 0 N--CA 1.465 0.278 0 CA-C-N 114.157 -1.383 . . . . 0.0 110.537 178.017 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.62 ' HG ' ' O ' ' A' ' 8' ' ' TRP . 4.6 pp -71.04 -35.72 72.07 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-N 116.476 -0.329 . . . . 0.0 111.341 -179.7 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 12' ' ' ARG . . . . . 0.532 ' HG3' ' O ' ' A' ' 8' ' ' TRP . 73.5 mtm180 -50.38 -29.99 11.31 Favored 'General case' 0 CA--C 1.519 -0.232 0 CA-C-O 121.611 0.72 . . . . 0.0 109.069 179.117 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 50.2 ttp180 -58.8 91.19 0.01 OUTLIER 'General case' 0 C--O 1.249 1.076 0 CA-C-N 114.527 -1.215 . . . . 0.0 110.87 179.389 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 14' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.322 -0.601 1 O-C-N 115.824 -4.297 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 1' ' ' VAL . . . . . 0.763 HG23 ' HB2' ' A' ' 4' ' ' PHE . 14.7 p . . . . . 0 N--CA 1.484 1.271 0 CA-C-O 121.359 0.599 . . . . 0.0 110.732 . . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 2' ' ' ARG . . . . . 0.406 HH11 ' HG2' ' A' ' 2' ' ' ARG . 43.6 mmt-85 -60.5 -56.24 23.8 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.972 -0.558 . . . . 0.0 110.852 -179.981 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 3' ' ' ARG . . . . . 0.5 ' N ' ' HD2' ' A' ' 3' ' ' ARG . 0.4 OUTLIER -88.37 -44.34 10.85 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 116.225 -0.443 . . . . 0.0 110.815 179.652 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . 0.885 ' HB3' ' HB3' ' A' ' 8' ' ' TRP . 14.1 m-30 -47.69 -27.48 1.96 Allowed 'General case' 0 C--N 1.324 -0.517 0 CA-C-O 121.351 0.596 . . . . 0.0 111.497 -179.747 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 5' ' ' ALA . . . . . 0.516 ' N ' HG21 ' A' ' 1' ' ' VAL . . . -53.99 -41.4 67.89 Favored 'General case' 0 C--N 1.31 -1.118 0 CA-C-N 115.791 -0.64 . . . . 0.0 112.267 -179.284 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 6' ' ' TRP . . . . . 0.82 ' CE3' ' HB3' ' A' ' 7' ' ' TRP . 34.0 p-90 -87.37 16.69 5.08 Favored 'General case' 0 CA--C 1.53 0.2 0 N-CA-C 113.01 0.744 . . . . 0.0 113.01 -179.299 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 7' ' ' TRP . . . . . 0.82 ' HB3' ' CE3' ' A' ' 6' ' ' TRP . 32.1 p-90 -170.17 -40.38 0.02 OUTLIER 'General case' 0 N--CA 1.466 0.365 0 N-CA-C 115.299 1.592 . . . . 0.0 115.299 -178.757 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 8' ' ' TRP . . . . . 0.885 ' HB3' ' HB3' ' A' ' 4' ' ' PHE . 0.6 OUTLIER -48.53 -34.35 11.2 Favored 'General case' 0 C--N 1.312 -1.044 0 N-CA-C 107.333 -1.358 . . . . 0.0 107.333 -179.236 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -73.57 -40.22 64.07 Favored 'General case' 0 N--CA 1.439 -1.009 0 CA-C-N 114.121 -1.4 . . . . 0.0 108.243 177.246 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . 0.712 ' HB3' ' O ' ' A' ' 7' ' ' TRP . 0.7 OUTLIER -48.03 -36.65 13.27 Favored 'General case' 0 N--CA 1.466 0.351 0 CA-C-N 114.342 -1.299 . . . . 0.0 109.489 177.389 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.528 HD12 ' CZ3' ' A' ' 7' ' ' TRP . 21.7 mt -66.9 -49.44 65.58 Favored 'General case' 0 C--N 1.331 -0.207 0 CA-C-N 115.742 -0.663 . . . . 0.0 110.818 179.149 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 12' ' ' ARG . . . . . 0.597 ' HD3' ' CH2' ' A' ' 8' ' ' TRP . 67.6 mtm180 -49.93 -60.69 2.68 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.357 -0.838 . . . . 0.0 111.29 -178.865 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 13' ' ' ARG . . . . . 0.528 ' C ' ' HD3' ' A' ' 13' ' ' ARG . 0.0 OUTLIER -75.37 4.78 6.62 Favored 'General case' 0 C--O 1.249 1.036 0 CA-C-O 118.072 -0.966 . . . . 0.0 111.169 -179.623 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 14' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.328 -0.336 1 O-C-N 112.712 -6.243 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 1' ' ' VAL . . . . . 0.775 HG13 ' HB1' ' A' ' 5' ' ' ALA . 7.1 p . . . . . 0 N--CA 1.486 1.334 0 CA-C-O 121.028 0.442 . . . . 0.0 111.028 . . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 2' ' ' ARG . . . . . 0.54 ' O ' ' HB3' ' A' ' 5' ' ' ALA . 64.7 mtt-85 -79.78 -124.25 0.01 OUTLIER 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 116.047 -0.524 . . . . 0.0 110.872 -179.816 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 3' ' ' ARG . . . . . 0.512 ' HB3' ' CZ2' ' A' ' 6' ' ' TRP . 50.7 mtt85 -53.23 -38.54 63.03 Favored 'General case' 0 CA--C 1.521 -0.153 0 CA-C-O 120.971 0.415 . . . . 0.0 110.645 179.908 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . 0.833 ' HB3' ' HB3' ' A' ' 8' ' ' TRP . 10.6 m-30 -45.0 -29.13 0.78 Allowed 'General case' 0 C--N 1.325 -0.485 0 CA-C-N 115.741 -0.663 . . . . 0.0 111.17 179.996 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 5' ' ' ALA . . . . . 0.775 ' HB1' HG13 ' A' ' 1' ' ' VAL . . . -53.59 -44.71 69.62 Favored 'General case' 0 C--N 1.31 -1.132 0 CA-C-N 115.67 -0.696 . . . . 0.0 112.152 -179.684 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 6' ' ' TRP . . . . . 0.851 ' CE3' ' HB3' ' A' ' 7' ' ' TRP . 30.3 p-90 -85.02 14.32 5.09 Favored 'General case' 0 CA--C 1.529 0.172 0 N-CA-C 112.863 0.69 . . . . 0.0 112.863 -179.272 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 7' ' ' TRP . . . . . 0.895 ' HA ' ' HB3' ' A' ' 10' ' ' PHE . 37.1 p-90 -163.83 -45.49 0.03 OUTLIER 'General case' 0 CA--C 1.516 -0.362 0 N-CA-C 114.921 1.452 . . . . 0.0 114.921 -179.154 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 8' ' ' TRP . . . . . 0.833 ' HB3' ' HB3' ' A' ' 4' ' ' PHE . 0.3 OUTLIER -50.23 -34.25 22.37 Favored 'General case' 0 C--N 1.312 -1.027 0 N-CA-C 106.926 -1.509 . . . . 0.0 106.926 179.59 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . 0.599 ' HA ' ' HG2' ' A' ' 12' ' ' ARG . . . -75.38 -39.13 59.53 Favored 'General case' 0 N--CA 1.442 -0.84 0 CA-C-N 114.005 -1.452 . . . . 0.0 108.345 177.207 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . 0.895 ' HB3' ' HA ' ' A' ' 7' ' ' TRP . 0.2 OUTLIER -50.32 -29.31 9.57 Favored 'General case' 0 N--CA 1.464 0.258 0 CA-C-N 114.461 -1.245 . . . . 0.0 109.196 177.247 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.486 HD12 ' CZ3' ' A' ' 7' ' ' TRP . 21.1 mt -81.03 -54.42 5.57 Favored 'General case' 0 C--N 1.331 -0.221 0 CA-C-N 115.448 -0.796 . . . . 0.0 111.986 179.663 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 12' ' ' ARG . . . . . 0.599 ' HG2' ' HA ' ' A' ' 9' ' ' ALA . 37.1 ptt85 -53.56 -42.99 68.1 Favored 'General case' 0 CA--C 1.529 0.138 0 CA-C-N 116.223 -0.444 . . . . 0.0 111.72 -178.291 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 15.5 ptp180 -61.09 -28.98 69.47 Favored 'General case' 0 C--O 1.25 1.087 0 CA-C-O 118.065 -0.969 . . . . 0.0 110.962 -179.84 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 14' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.327 -0.374 1 O-C-N 112.267 -6.52 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 1' ' ' VAL . . . . . 0.865 HG21 ' HB2' ' A' ' 4' ' ' PHE . 7.6 p . . . . . 0 N--CA 1.485 1.32 0 CA-C-O 120.899 0.38 . . . . 0.0 111.207 . . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 2' ' ' ARG . . . . . 0.611 ' H ' ' HD2' ' A' ' 2' ' ' ARG . 0.0 OUTLIER -134.48 -45.15 0.75 Allowed 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.036 -0.529 . . . . 0.0 110.056 179.526 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 3' ' ' ARG . . . . . 0.444 ' N ' ' HG2' ' A' ' 2' ' ' ARG . 16.1 ptm180 -102.89 -37.94 7.61 Favored 'General case' 0 C--O 1.222 -0.386 0 CA-C-N 116.107 -0.497 . . . . 0.0 110.5 179.104 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . 0.986 ' HB3' ' HB3' ' A' ' 8' ' ' TRP . 12.0 m-85 -51.51 -35.19 39.3 Favored 'General case' 0 CA--C 1.499 -1.019 0 CA-C-O 121.402 0.62 . . . . 0.0 109.939 -179.956 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -45.41 -17.97 0.03 OUTLIER 'General case' 0 C--N 1.301 -1.514 0 CA-C-N 114.579 -1.191 . . . . 0.0 113.756 179.357 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 6' ' ' TRP . . . . . 0.626 ' CE3' ' HB3' ' A' ' 7' ' ' TRP . 15.4 p-90 -114.52 21.07 14.87 Favored 'General case' 0 N--CA 1.475 0.798 0 N-CA-C 113.588 0.959 . . . . 0.0 113.588 -179.752 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 7' ' ' TRP . . . . . 0.957 ' NE1' ' HA ' ' A' ' 4' ' ' PHE . 1.9 p-90 -173.53 -27.01 0.01 OUTLIER 'General case' 0 N--CA 1.476 0.852 0 N-CA-C 112.958 0.725 . . . . 0.0 112.958 -179.371 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 8' ' ' TRP . . . . . 0.986 ' HB3' ' HB3' ' A' ' 4' ' ' PHE . 0.0 OUTLIER -49.11 -14.96 0.09 Allowed 'General case' 0 C--N 1.317 -0.821 0 CA-C-O 121.859 0.838 . . . . 0.0 111.775 -179.554 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . 0.841 ' H ' ' HE3' ' A' ' 8' ' ' TRP . . . -108.45 -32.21 7.51 Favored 'General case' 0 N--CA 1.434 -1.272 0 CA-C-N 114.182 -1.372 . . . . 0.0 107.671 179.38 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . 0.594 ' HB3' ' HA ' ' A' ' 7' ' ' TRP . 2.5 t80 -53.54 -20.78 5.38 Favored 'General case' 0 CA--C 1.519 -0.234 0 N-CA-C 104.198 -2.519 . . . . 0.0 104.198 173.134 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.574 ' N ' ' C ' ' A' ' 9' ' ' ALA . 46.8 mt -94.13 -47.31 6.72 Favored 'General case' 0 N--CA 1.437 -1.115 0 CA-C-N 110.907 -2.86 . . . . 0.0 111.051 178.96 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 12' ' ' ARG . . . . . 0.799 ' HG2' ' HA ' ' A' ' 9' ' ' ALA . 8.9 ptm180 -64.93 -14.8 61.03 Favored 'General case' 0 N--CA 1.464 0.237 0 CA-C-N 115.868 -0.606 . . . . 0.0 112.173 -178.316 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 13' ' ' ARG . . . . . 0.407 ' HG2' ' O ' ' A' ' 10' ' ' PHE . 15.8 ptp180 -68.14 3.25 1.7 Allowed 'General case' 0 C--O 1.249 1.062 0 CA-C-O 118.13 -0.938 . . . . 0.0 111.03 -179.89 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 14' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.329 -0.318 0 O-C-N 120.662 -1.274 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 1' ' ' VAL . . . . . 0.884 HG21 ' HB2' ' A' ' 4' ' ' PHE . 14.7 p . . . . . 0 N--CA 1.485 1.315 0 CA-C-O 121.391 0.615 . . . . 0.0 110.717 . . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 2' ' ' ARG . . . . . 0.534 ' HD3' ' H ' ' A' ' 2' ' ' ARG . 0.2 OUTLIER -60.11 -55.68 30.91 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-N 116.04 -0.527 . . . . 0.0 110.361 179.856 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 3' ' ' ARG . . . . . 0.541 ' HB3' ' CZ2' ' A' ' 6' ' ' TRP . 78.9 mtp180 -88.59 -47.55 8.21 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.001 -0.545 . . . . 0.0 110.604 179.5 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . 0.884 ' HB2' HG21 ' A' ' 1' ' ' VAL . 8.8 m-30 -43.46 -31.36 0.68 Allowed 'General case' 0 C--N 1.325 -0.469 0 CA-C-N 115.672 -0.695 . . . . 0.0 111.564 -179.429 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -52.76 -43.37 65.74 Favored 'General case' 0 C--N 1.309 -1.193 0 CA-C-N 115.81 -0.632 . . . . 0.0 112.023 -179.387 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 6' ' ' TRP . . . . . 0.849 ' CE3' ' HB3' ' A' ' 7' ' ' TRP . 30.1 p-90 -87.64 15.96 6.21 Favored 'General case' 0 CA--C 1.53 0.211 0 N-CA-C 112.855 0.687 . . . . 0.0 112.855 -179.626 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 7' ' ' TRP . . . . . 0.849 ' HB3' ' CE3' ' A' ' 6' ' ' TRP . 36.4 p-90 -166.54 -42.74 0.02 OUTLIER 'General case' 0 CA--C 1.516 -0.358 0 N-CA-C 115.216 1.562 . . . . 0.0 115.216 -178.954 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 8' ' ' TRP . . . . . 0.872 ' HB3' ' HB3' ' A' ' 4' ' ' PHE . 0.6 OUTLIER -48.57 -34.44 11.48 Favored 'General case' 0 C--N 1.312 -1.037 0 N-CA-C 107.268 -1.382 . . . . 0.0 107.268 -179.698 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . 0.484 ' HB2' ' NH2' ' A' ' 12' ' ' ARG . . . -74.36 -41.04 61.69 Favored 'General case' 0 N--CA 1.438 -1.054 0 CA-C-N 114.087 -1.415 . . . . 0.0 108.226 177.202 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . 0.817 ' HB3' ' HA ' ' A' ' 7' ' ' TRP . 0.3 OUTLIER -46.36 -37.61 7.76 Favored 'General case' 0 N--CA 1.466 0.353 0 CA-C-N 114.584 -1.189 . . . . 0.0 109.597 177.48 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.534 HD12 ' CZ3' ' A' ' 7' ' ' TRP . 17.4 mt -67.31 -47.63 69.99 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 115.718 -0.673 . . . . 0.0 110.554 178.943 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 12' ' ' ARG . . . . . 0.566 ' HD3' ' CH2' ' A' ' 8' ' ' TRP . 66.3 mtm180 -50.01 -47.55 53.03 Favored 'General case' 0 C--N 1.331 -0.223 0 CA-C-N 115.366 -0.834 . . . . 0.0 110.89 -179.374 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 1.0 OUTLIER -56.03 -46.47 78.83 Favored 'General case' 0 C--O 1.248 1.023 0 CA-C-O 118.069 -0.967 . . . . 0.0 111.093 179.912 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 14' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.327 -0.391 0 O-C-N 120.79 -1.194 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 1' ' ' VAL . . . . . 0.969 HG12 ' HB2' ' A' ' 4' ' ' PHE . 18.9 t . . . . . 0 N--CA 1.484 1.271 0 CA-C-O 121.064 0.459 . . . . 0.0 110.668 . . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 2' ' ' ARG . . . . . 0.555 ' HG3' ' HG3' ' A' ' 3' ' ' ARG . 21.6 ptt-85 -65.95 -51.64 56.76 Favored 'General case' 0 C--N 1.331 -0.217 0 CA-C-N 116.317 -0.401 . . . . 0.0 110.574 179.943 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 3' ' ' ARG . . . . . 0.561 ' HA ' ' NE1' ' A' ' 6' ' ' TRP . 76.5 mtp180 -88.6 -50.25 6.39 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-O 121.127 0.489 . . . . 0.0 110.417 179.344 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . 0.969 ' HB2' HG12 ' A' ' 1' ' ' VAL . 10.1 m-30 -44.01 -31.38 0.9 Allowed 'General case' 0 CA--C 1.512 -0.513 0 CA-C-N 115.535 -0.757 . . . . 0.0 111.332 -179.754 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -52.8 -42.53 65.17 Favored 'General case' 0 C--N 1.308 -1.208 0 CA-C-N 115.689 -0.687 . . . . 0.0 112.158 -179.383 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 6' ' ' TRP . . . . . 0.848 ' CE3' ' HB3' ' A' ' 7' ' ' TRP . 29.9 p-90 -89.07 16.09 7.67 Favored 'General case' 0 N--CA 1.463 0.202 0 N-CA-C 112.861 0.689 . . . . 0.0 112.861 -179.572 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 7' ' ' TRP . . . . . 0.848 ' HB3' ' CE3' ' A' ' 6' ' ' TRP . 36.6 p-90 -166.67 -41.95 0.02 OUTLIER 'General case' 0 CA--C 1.515 -0.396 0 N-CA-C 115.098 1.518 . . . . 0.0 115.098 -178.966 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 8' ' ' TRP . . . . . 0.88 ' HB3' ' HB3' ' A' ' 4' ' ' PHE . 0.6 OUTLIER -49.22 -34.6 15.21 Favored 'General case' 0 C--N 1.312 -1.044 0 N-CA-C 107.233 -1.395 . . . . 0.0 107.233 -179.751 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -74.34 -40.11 62.37 Favored 'General case' 0 N--CA 1.438 -1.035 0 CA-C-N 114.155 -1.384 . . . . 0.0 108.26 177.211 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . 0.798 ' HB3' ' HA ' ' A' ' 7' ' ' TRP . 0.5 OUTLIER -48.14 -35.36 11.41 Favored 'General case' 0 N--CA 1.465 0.301 0 CA-C-N 114.514 -1.221 . . . . 0.0 109.266 177.336 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.564 HD13 ' CZ3' ' A' ' 7' ' ' TRP . 21.0 mt -68.51 -49.69 57.75 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.632 -0.713 . . . . 0.0 110.492 178.965 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 12' ' ' ARG . . . . . 0.598 ' HD2' ' CH2' ' A' ' 8' ' ' TRP . 67.2 mtp180 -47.74 -41.83 24.01 Favored 'General case' 0 C--N 1.331 -0.222 0 CA-C-N 115.345 -0.843 . . . . 0.0 110.349 -179.854 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 13' ' ' ARG . . . . . 0.426 ' HG3' HH11 ' A' ' 13' ' ' ARG . 60.4 mtt85 -55.84 -59.95 4.15 Favored 'General case' 0 C--O 1.249 1.053 0 CA-C-N 115.051 -0.977 . . . . 0.0 111.144 179.644 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 14' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.328 -0.337 0 CA-C-N 119.182 0.901 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 1' ' ' VAL . . . . . 0.971 HG21 ' HB2' ' A' ' 4' ' ' PHE . 28.8 m . . . . . 0 N--CA 1.486 1.333 0 CA-C-O 120.57 0.224 . . . . 0.0 111.138 . . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 2' ' ' ARG . . . . . 0.47 ' NE ' ' HA ' ' A' ' 2' ' ' ARG . 3.8 mmp_? -69.9 -131.92 0.0 OUTLIER 'General case' 0 CA--C 1.529 0.172 0 N-CA-C 109.926 -0.398 . . . . 0.0 109.926 179.454 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 3' ' ' ARG . . . . . . . . . . . . . 22.8 ptt-85 -59.49 -34.89 73.15 Favored 'General case' 0 C--O 1.225 -0.23 0 CA-C-O 121.249 0.547 . . . . 0.0 109.87 179.0 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . 0.971 ' HB2' HG21 ' A' ' 1' ' ' VAL . 17.3 m-30 -52.16 -25.78 9.84 Favored 'General case' 0 C--N 1.323 -0.559 0 CA-C-O 121.382 0.611 . . . . 0.0 111.043 179.404 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 5' ' ' ALA . . . . . 0.403 ' HB3' ' O ' ' A' ' 1' ' ' VAL . . . -55.3 -40.85 71.58 Favored 'General case' 0 C--N 1.312 -1.062 0 CA-C-N 115.874 -0.603 . . . . 0.0 112.527 -179.232 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 6' ' ' TRP . . . . . 0.835 ' CE3' ' HB3' ' A' ' 7' ' ' TRP . 30.1 p-90 -85.11 14.8 4.66 Favored 'General case' 0 CA--C 1.532 0.254 0 N-CA-C 113.035 0.754 . . . . 0.0 113.035 -179.075 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 7' ' ' TRP . . . . . 0.915 ' HA ' ' HB3' ' A' ' 10' ' ' PHE . 29.4 p-90 -167.68 -42.89 0.02 OUTLIER 'General case' 0 N--CA 1.467 0.398 0 N-CA-C 114.717 1.377 . . . . 0.0 114.717 -179.164 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 8' ' ' TRP . . . . . 0.83 ' HB3' ' HB3' ' A' ' 4' ' ' PHE . 0.1 OUTLIER -52.07 -27.87 15.44 Favored 'General case' 0 C--N 1.312 -1.055 0 N-CA-C 106.845 -1.539 . . . . 0.0 106.845 179.762 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . 0.732 ' HA ' ' HG2' ' A' ' 12' ' ' ARG . . . -78.61 -38.06 40.84 Favored 'General case' 0 N--CA 1.44 -0.944 0 CA-C-N 113.932 -1.486 . . . . 0.0 107.78 177.032 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . 0.915 ' HB3' ' HA ' ' A' ' 7' ' ' TRP . 0.1 OUTLIER -52.6 -42.29 64.42 Favored 'General case' 0 CA--C 1.533 0.3 0 CA-C-N 114.038 -1.437 . . . . 0.0 110.131 177.637 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.565 ' HG ' ' O ' ' A' ' 8' ' ' TRP . 4.5 pp -76.01 -38.59 57.13 Favored 'General case' 0 C--O 1.231 0.125 0 CA-C-N 116.473 -0.331 . . . . 0.0 111.812 -179.567 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 12' ' ' ARG . . . . . 0.732 ' HG2' ' HA ' ' A' ' 9' ' ' ALA . 16.2 ptm180 -75.73 25.24 0.11 Allowed 'General case' 0 N--CA 1.462 0.171 0 CA-C-O 121.071 0.463 . . . . 0.0 110.387 179.688 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 13' ' ' ARG . . . . . 0.526 ' H ' ' C ' ' A' ' 11' ' ' LEU . 57.1 ttp180 -74.73 -77.93 0.11 Allowed 'General case' 0 C--O 1.249 1.074 0 CA-C-O 118.067 -0.968 . . . . 0.0 111.012 -179.972 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 14' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.327 -0.41 1 O-C-N 105.99 -10.444 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 1' ' ' VAL . . . . . 0.58 ' CG2' ' HB2' ' A' ' 4' ' ' PHE . 12.8 p . . . . . 0 N--CA 1.485 1.315 0 CA-C-O 121.313 0.578 . . . . 0.0 110.89 . . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 15.5 tpp85 -63.97 -51.41 64.46 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.229 -0.442 . . . . 0.0 110.518 179.933 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 3' ' ' ARG . . . . . 0.487 ' N ' ' HD2' ' A' ' 3' ' ' ARG . 0.3 OUTLIER -86.88 -47.73 8.77 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-O 121.006 0.431 . . . . 0.0 110.782 179.44 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . 0.815 ' HB3' ' HB3' ' A' ' 8' ' ' TRP . 13.8 m-30 -48.89 -25.64 2.02 Favored 'General case' 0 C--N 1.324 -0.532 0 CA-C-O 121.377 0.608 . . . . 0.0 111.224 -179.93 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 5' ' ' ALA . . . . . 0.558 ' HB3' ' O ' ' A' ' 1' ' ' VAL . . . -56.7 -41.98 78.31 Favored 'General case' 0 C--N 1.312 -1.036 0 CA-C-N 115.864 -0.607 . . . . 0.0 112.157 -179.68 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 6' ' ' TRP . . . . . 0.821 ' CE3' ' HB3' ' A' ' 7' ' ' TRP . 34.5 p-90 -84.97 14.3 5.07 Favored 'General case' 0 CA--C 1.53 0.177 0 N-CA-C 112.926 0.713 . . . . 0.0 112.926 -179.224 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 7' ' ' TRP . . . . . 0.882 ' HA ' ' HB3' ' A' ' 10' ' ' PHE . 30.0 p-90 -166.02 -44.49 0.03 OUTLIER 'General case' 0 CA--C 1.514 -0.416 0 N-CA-C 114.831 1.419 . . . . 0.0 114.831 -179.23 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 8' ' ' TRP . . . . . 0.815 ' HB3' ' HB3' ' A' ' 4' ' ' PHE . 0.0 OUTLIER -51.0 -32.99 22.93 Favored 'General case' 0 C--N 1.312 -1.042 0 N-CA-C 106.562 -1.644 . . . . 0.0 106.562 179.366 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . 0.615 ' HA ' ' HG2' ' A' ' 12' ' ' ARG . . . -75.69 -38.63 58.51 Favored 'General case' 0 N--CA 1.443 -0.801 0 CA-C-N 113.859 -1.518 . . . . 0.0 108.298 177.108 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . 0.882 ' HB3' ' HA ' ' A' ' 7' ' ' TRP . 0.2 OUTLIER -51.43 -31.36 22.73 Favored 'General case' 0 CA--C 1.532 0.259 0 CA-C-N 114.408 -1.269 . . . . 0.0 109.071 177.336 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.481 HD11 ' CZ3' ' A' ' 7' ' ' TRP . 22.1 mt -81.27 -55.03 4.99 Favored 'General case' 0 C--N 1.332 -0.17 0 CA-C-N 115.601 -0.727 . . . . 0.0 111.633 179.481 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 12' ' ' ARG . . . . . 0.615 ' HG2' ' HA ' ' A' ' 9' ' ' ALA . 16.1 ptm180 -52.02 -29.24 20.16 Favored 'General case' 0 N--CA 1.462 0.148 0 CA-C-O 120.995 0.426 . . . . 0.0 110.559 -179.243 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 77.6 ttt180 -53.19 -48.96 67.64 Favored 'General case' 0 C--O 1.249 1.065 0 CA-C-O 118.111 -0.947 . . . . 0.0 110.998 179.512 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 14' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.328 -0.354 0 O-C-N 121.001 -1.062 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 011 nuclear orig full ' A' A ' 1' ' ' VAL . . . . . 0.608 HG23 ' HB2' ' A' ' 4' ' ' PHE . 14.9 p . . . . . 0 N--CA 1.485 1.313 0 CA-C-O 121.417 0.627 . . . . 0.0 110.727 . . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 37.8 mmt180 -60.72 -56.19 24.18 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 115.952 -0.567 . . . . 0.0 110.68 179.973 . . . . . . . . 1 1 . 1 . 011 nuclear orig full ' A' A ' 3' ' ' ARG . . . . . 0.484 ' N ' ' HD2' ' A' ' 3' ' ' ARG . 9.4 mpt_? -86.28 -46.3 10.45 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 116.119 -0.491 . . . . 0.0 110.883 179.655 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . 0.832 ' HB3' ' HB3' ' A' ' 8' ' ' TRP . 17.6 m-30 -48.68 -25.53 1.83 Allowed 'General case' 0 C--N 1.324 -0.505 0 CA-C-O 121.279 0.562 . . . . 0.0 111.66 -179.751 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 5' ' ' ALA . . . . . 0.525 ' N ' HG21 ' A' ' 1' ' ' VAL . . . -56.31 -41.63 76.29 Favored 'General case' 0 C--N 1.311 -1.084 0 CA-C-N 115.945 -0.571 . . . . 0.0 112.4 -179.359 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 6' ' ' TRP . . . . . 0.827 ' CE3' ' HB3' ' A' ' 7' ' ' TRP . 32.6 p-90 -87.04 17.2 4.32 Favored 'General case' 0 CA--C 1.532 0.252 0 N-CA-C 113.159 0.8 . . . . 0.0 113.159 -179.002 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 7' ' ' TRP . . . . . 0.827 ' HB3' ' CE3' ' A' ' 6' ' ' TRP . 29.0 p-90 -171.29 -38.81 0.02 OUTLIER 'General case' 0 N--CA 1.468 0.426 0 N-CA-C 114.914 1.449 . . . . 0.0 114.914 -178.807 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 8' ' ' TRP . . . . . 0.832 ' HB3' ' HB3' ' A' ' 4' ' ' PHE . 0.1 OUTLIER -51.65 -28.32 14.16 Favored 'General case' 0 C--N 1.311 -1.089 0 N-CA-C 107.454 -1.313 . . . . 0.0 107.454 -179.303 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . 0.417 ' N ' ' C ' ' A' ' 7' ' ' TRP . . . -77.71 -38.2 47.84 Favored 'General case' 0 N--CA 1.437 -1.092 0 CA-C-N 114.216 -1.356 . . . . 0.0 107.802 176.911 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . 0.82 ' HB3' ' HA ' ' A' ' 7' ' ' TRP . 0.1 OUTLIER -50.03 -46.02 52.58 Favored 'General case' 0 N--CA 1.466 0.351 0 CA-C-N 114.115 -1.402 . . . . 0.0 110.345 177.927 . . . . . . . . 3 3 . 1 . 011 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.724 HD13 ' HD2' ' A' ' 12' ' ' ARG . 4.6 pp -71.64 -34.64 69.95 Favored 'General case' 0 N--CA 1.462 0.144 0 CA-C-N 116.309 -0.405 . . . . 0.0 111.733 -179.585 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 12' ' ' ARG . . . . . 0.764 ' HD3' ' CZ3' ' A' ' 8' ' ' TRP . 32.2 mmm-85 -49.73 -45.68 49.56 Favored 'General case' 0 CA--C 1.518 -0.264 0 CA-C-O 121.332 0.587 . . . . 0.0 110.633 -179.705 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 13' ' ' ARG . . . . . 0.474 HH11 ' HG2' ' A' ' 13' ' ' ARG . 32.7 ttt-85 -54.29 -29.29 46.9 Favored 'General case' 0 C--O 1.249 1.03 0 CA-C-O 118.012 -0.994 . . . . 0.0 111.148 179.7 . . . . . . . . 2 2 . 1 . 011 nuclear orig full ' A' A ' 14' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.328 -0.363 1 O-C-N 114.046 -5.409 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 1' ' ' VAL . . . . . 0.642 HG23 ' HB2' ' A' ' 4' ' ' PHE . 34.0 m . . . . . 0 N--CA 1.484 1.266 0 CA-C-O 120.721 0.296 . . . . 0.0 111.172 . . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 2' ' ' ARG . . . . . 0.505 ' O ' ' HB2' ' A' ' 5' ' ' ALA . 45.1 mtp85 -61.84 -113.48 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 116.054 -0.521 . . . . 0.0 111.315 -179.678 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 3' ' ' ARG . . . . . 0.492 ' H ' ' HD3' ' A' ' 3' ' ' ARG . 0.0 OUTLIER -55.87 -39.02 70.92 Favored 'General case' 0 CA--C 1.529 0.135 0 CA-C-O 120.695 0.283 . . . . 0.0 111.504 -179.314 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . 0.832 ' HB3' ' HB3' ' A' ' 8' ' ' TRP . 16.8 m-30 -49.23 -24.14 1.65 Allowed 'General case' 0 C--N 1.324 -0.506 0 CA-C-O 121.18 0.514 . . . . 0.0 111.76 -179.797 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 5' ' ' ALA . . . . . 0.518 ' N ' HG23 ' A' ' 1' ' ' VAL . . . -57.47 -42.77 83.23 Favored 'General case' 0 C--N 1.312 -1.043 0 N-CA-C 112.392 0.516 . . . . 0.0 112.392 -179.248 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 6' ' ' TRP . . . . . 0.833 ' CE3' ' HB3' ' A' ' 7' ' ' TRP . 34.4 p-90 -84.24 15.12 3.74 Favored 'General case' 0 CA--C 1.532 0.261 0 N-CA-C 113.253 0.835 . . . . 0.0 113.253 -178.964 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 7' ' ' TRP . . . . . 0.884 ' HA ' ' HB3' ' A' ' 10' ' ' PHE . 27.3 p-90 -168.5 -40.51 0.02 OUTLIER 'General case' 0 N--CA 1.468 0.425 0 N-CA-C 114.864 1.431 . . . . 0.0 114.864 -178.943 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 8' ' ' TRP . . . . . 0.832 ' HB3' ' HB3' ' A' ' 4' ' ' PHE . 0.0 OUTLIER -52.34 -29.17 22.41 Favored 'General case' 0 C--N 1.311 -1.082 0 N-CA-C 106.735 -1.58 . . . . 0.0 106.735 179.899 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . 0.522 ' HA ' ' CG ' ' A' ' 12' ' ' ARG . . . -76.29 -37.33 57.63 Favored 'General case' 0 N--CA 1.438 -1.053 0 CA-C-N 114.036 -1.438 . . . . 0.0 107.937 177.025 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . 0.884 ' HB3' ' HA ' ' A' ' 7' ' ' TRP . 0.1 OUTLIER -53.6 -40.7 65.91 Favored 'General case' 0 CA--C 1.535 0.395 0 CA-C-N 113.981 -1.463 . . . . 0.0 110.838 178.094 . . . . . . . . 3 3 . 1 . 012 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.576 ' HG ' ' O ' ' A' ' 8' ' ' TRP . 4.6 pp -77.48 -45.48 25.46 Favored 'General case' 0 N--CA 1.462 0.17 0 N-CA-C 112.142 0.423 . . . . 0.0 112.142 -179.163 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 12' ' ' ARG . . . . . 0.662 ' HG2' ' O ' ' A' ' 8' ' ' TRP . 12.8 ptm180 -67.04 -10.85 54.3 Favored 'General case' 0 N--CA 1.447 -0.579 0 CA-C-O 120.821 0.343 . . . . 0.0 110.974 -179.802 . . . . . . . . 2 2 . 1 . 012 nuclear orig full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 38.8 ttm180 -53.29 -17.79 2.01 Favored 'General case' 0 C--O 1.25 1.094 0 CA-C-O 118.095 -0.955 . . . . 0.0 111.121 179.979 . . . . . . . . 1 1 . 1 . 012 nuclear orig full ' A' A ' 14' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.329 -0.299 1 O-C-N 58.287 -40.258 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 1' ' ' VAL . . . . . 0.713 HG21 ' HB2' ' A' ' 4' ' ' PHE . 33.7 m . . . . . 0 N--CA 1.485 1.311 0 CA-C-O 120.75 0.31 . . . . 0.0 111.137 . . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 2' ' ' ARG . . . . . 0.467 ' O ' ' HB3' ' A' ' 5' ' ' ALA . 10.7 tpt180 -60.77 -112.0 0.0 OUTLIER 'General case' 0 CA--C 1.534 0.339 0 CA-C-N 116.043 -0.526 . . . . 0.0 111.236 -179.481 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 3' ' ' ARG . . . . . . . . . . . . . 4.4 ptp85 -59.18 -38.0 78.76 Favored 'General case' 0 C--N 1.332 -0.17 0 CA-C-O 120.798 0.332 . . . . 0.0 111.357 -179.537 . . . . . . . . 1 1 . 1 . 013 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . 0.857 ' HB3' ' HB3' ' A' ' 8' ' ' TRP . 16.9 m-30 -48.31 -25.89 1.77 Allowed 'General case' 0 C--N 1.324 -0.52 0 CA-C-O 121.347 0.594 . . . . 0.0 111.636 -179.866 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 5' ' ' ALA . . . . . 0.526 ' N ' HG21 ' A' ' 1' ' ' VAL . . . -55.81 -39.63 71.59 Favored 'General case' 0 C--N 1.311 -1.082 0 CA-C-N 115.888 -0.596 . . . . 0.0 112.449 -179.239 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 6' ' ' TRP . . . . . 0.831 ' CE3' ' HB3' ' A' ' 7' ' ' TRP . 30.8 p-90 -88.99 16.63 6.72 Favored 'General case' 0 CA--C 1.533 0.289 0 N-CA-C 113.254 0.835 . . . . 0.0 113.254 -179.076 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 7' ' ' TRP . . . . . 0.859 ' HA ' ' HB3' ' A' ' 10' ' ' PHE . 30.2 p-90 -170.05 -38.48 0.02 OUTLIER 'General case' 0 N--CA 1.469 0.511 0 N-CA-C 114.721 1.378 . . . . 0.0 114.721 -178.886 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 8' ' ' TRP . . . . . 0.857 ' HB3' ' HB3' ' A' ' 4' ' ' PHE . 0.1 OUTLIER -52.58 -28.7 22.12 Favored 'General case' 0 C--N 1.312 -1.044 0 N-CA-C 106.692 -1.595 . . . . 0.0 106.692 179.911 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . 0.536 ' HA ' ' HD3' ' A' ' 12' ' ' ARG . . . -76.71 -35.99 57.5 Favored 'General case' 0 N--CA 1.437 -1.102 0 CA-C-N 113.96 -1.473 . . . . 0.0 108.048 177.174 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . 0.859 ' HB3' ' HA ' ' A' ' 7' ' ' TRP . 0.1 OUTLIER -55.01 -40.58 70.31 Favored 'General case' 0 CA--C 1.536 0.414 0 CA-C-N 114.048 -1.433 . . . . 0.0 111.205 178.304 . . . . . . . . 3 3 . 1 . 013 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.601 ' HG ' ' O ' ' A' ' 8' ' ' TRP . 4.6 pp -76.6 -43.35 38.98 Favored 'General case' 0 N--CA 1.463 0.196 0 N-CA-C 112.631 0.604 . . . . 0.0 112.631 -178.696 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 12' ' ' ARG . . . . . 0.635 ' HG2' ' O ' ' A' ' 8' ' ' TRP . 1.2 ptm85 -66.26 -42.39 88.6 Favored 'General case' 0 N--CA 1.45 -0.456 0 N-CA-C 112.206 0.447 . . . . 0.0 112.206 -178.989 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 13' ' ' ARG . . . . . 0.462 ' HD2' ' C ' ' A' ' 13' ' ' ARG . 7.4 ppt_? -62.21 -12.94 22.95 Favored 'General case' 0 C--O 1.249 1.068 0 CA-C-O 118.036 -0.983 . . . . 0.0 111.179 -179.683 . . . . . . . . 2 2 . 1 . 013 nuclear orig full ' A' A ' 14' ' ' NH2 . . . . . 0.403 ' N ' ' HD2' ' A' ' 13' ' ' ARG . . . . . . . . 0 C--N 1.328 -0.359 1 O-C-N 114.98 -4.825 . . . . 0.0 . . . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 1' ' ' VAL . . . . . 0.972 HG23 ' HB2' ' A' ' 4' ' ' PHE . 14.9 p . . . . . 0 N--CA 1.485 1.307 0 CA-C-O 121.577 0.703 . . . . 0.0 110.762 . . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 78.4 ttt180 -60.14 -41.68 93.21 Favored 'General case' 0 C--N 1.328 -0.35 0 CA-C-N 115.726 -0.67 . . . . 0.0 111.304 -179.878 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 3' ' ' ARG . . . . . 0.771 ' H ' ' HD2' ' A' ' 3' ' ' ARG . 0.0 OUTLIER -106.01 -40.01 5.81 Favored 'General case' 0 C--O 1.223 -0.327 0 N-CA-C 112.272 0.471 . . . . 0.0 112.272 -179.187 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . 0.984 ' HA ' ' NE1' ' A' ' 7' ' ' TRP . 9.2 m-85 -49.09 -33.42 11.63 Favored 'General case' 0 CA--C 1.501 -0.926 0 CA-C-O 121.269 0.557 . . . . 0.0 110.832 -179.04 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 5' ' ' ALA . . . . . 0.46 ' N ' HG21 ' A' ' 1' ' ' VAL . . . -48.07 -11.97 0.03 OUTLIER 'General case' 0 C--N 1.303 -1.421 0 CA-C-N 114.981 -1.008 . . . . 0.0 113.655 179.569 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 6' ' ' TRP . . . . . 0.631 ' CE3' ' HB3' ' A' ' 7' ' ' TRP . 11.4 p-90 -121.5 23.04 10.49 Favored 'General case' 0 N--CA 1.476 0.874 0 N-CA-C 113.482 0.919 . . . . 0.0 113.482 179.998 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 7' ' ' TRP . . . . . 0.984 ' NE1' ' HA ' ' A' ' 4' ' ' PHE . 2.7 p-90 -175.06 -26.39 0.01 OUTLIER 'General case' 0 N--CA 1.477 0.912 0 N-CA-C 112.572 0.582 . . . . 0.0 112.572 -179.338 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 8' ' ' TRP . . . . . 0.982 ' HB3' ' HB3' ' A' ' 4' ' ' PHE . 0.0 OUTLIER -48.02 -15.15 0.06 Allowed 'General case' 0 C--N 1.317 -0.815 0 CA-C-O 121.791 0.805 . . . . 0.0 111.958 -179.448 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . 0.796 ' H ' ' HE3' ' A' ' 8' ' ' TRP . . . -107.9 -31.43 8.0 Favored 'General case' 0 N--CA 1.431 -1.379 0 CA-C-N 114.178 -1.373 . . . . 0.0 107.804 179.317 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . 0.614 ' HB3' ' O ' ' A' ' 7' ' ' TRP . 1.3 t80 -49.79 -24.52 2.43 Favored 'General case' 0 N--CA 1.453 -0.282 0 N-CA-C 105.597 -2.001 . . . . 0.0 105.597 174.693 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.57 ' HG ' ' O ' ' A' ' 7' ' ' TRP . 0.3 OUTLIER -95.49 -41.83 8.76 Favored 'General case' 0 N--CA 1.447 -0.591 0 CA-C-N 113.103 -1.862 . . . . 0.0 110.177 178.366 . . . . . . . . 3 3 . 1 . 014 nuclear orig full ' A' A ' 12' ' ' ARG . . . . . 0.779 ' HG2' ' CA ' ' A' ' 9' ' ' ALA . 5.2 ptm180 -60.43 -13.98 16.53 Favored 'General case' 0 N--CA 1.464 0.234 0 CA-C-N 116.242 -0.436 . . . . 0.0 111.302 -179.065 . . . . . . . . 2 2 . 1 . 014 nuclear orig full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 76.6 ttt180 -56.23 -35.46 67.38 Favored 'General case' 0 C--O 1.249 1.051 0 CA-C-O 118.083 -0.961 . . . . 0.0 110.801 179.654 . . . . . . . . 1 1 . 1 . 014 nuclear orig full ' A' A ' 14' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.328 -0.327 1 O-C-N 109.938 -7.976 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 1' ' ' VAL . . . . . 0.828 HG11 ' HB2' ' A' ' 4' ' ' PHE . 11.7 p . . . . . 0 N--CA 1.485 1.289 0 CA-C-O 120.682 0.277 . . . . 0.0 110.961 . . . . . . . . . 1 1 . 1 . 015 nuclear orig full ' A' A ' 2' ' ' ARG . . . . . 0.517 ' NE ' ' HA ' ' A' ' 2' ' ' ARG . 4.4 mmp_? -60.98 -115.54 0.0 OUTLIER 'General case' 0 CA--C 1.533 0.311 0 CA-C-N 116.182 -0.463 . . . . 0.0 112.014 -179.302 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 3' ' ' ARG . . . . . 0.507 ' H ' ' HD2' ' A' ' 3' ' ' ARG . 9.2 mpt_? -55.19 -43.49 74.43 Favored 'General case' 0 N--CA 1.462 0.153 0 CA-C-O 120.747 0.308 . . . . 0.0 111.728 -178.934 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . 0.843 ' HB3' ' HB3' ' A' ' 8' ' ' TRP . 15.3 m-30 -46.75 -27.65 1.26 Allowed 'General case' 0 C--N 1.323 -0.551 0 CA-C-O 121.207 0.527 . . . . 0.0 111.846 -179.353 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 5' ' ' ALA . . . . . 0.503 ' HB2' ' O ' ' A' ' 2' ' ' ARG . . . -54.12 -42.46 69.47 Favored 'General case' 0 C--N 1.311 -1.065 0 N-CA-C 112.54 0.57 . . . . 0.0 112.54 -179.262 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 6' ' ' TRP . . . . . 0.824 ' CE3' ' HB3' ' A' ' 7' ' ' TRP . 33.6 p-90 -85.35 15.68 4.22 Favored 'General case' 0 N--CA 1.463 0.205 0 N-CA-C 113.04 0.756 . . . . 0.0 113.04 -179.071 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 7' ' ' TRP . . . . . 0.824 ' HB3' ' CE3' ' A' ' 6' ' ' TRP . 31.2 p-90 -167.97 -43.1 0.02 OUTLIER 'General case' 0 N--CA 1.467 0.375 0 N-CA-C 115.012 1.486 . . . . 0.0 115.012 -179.004 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 8' ' ' TRP . . . . . 0.843 ' HB3' ' HB3' ' A' ' 4' ' ' PHE . 0.3 OUTLIER -49.65 -33.85 16.68 Favored 'General case' 0 C--N 1.313 -0.992 0 N-CA-C 106.795 -1.557 . . . . 0.0 106.795 -179.959 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . 0.612 ' HA ' ' HG2' ' A' ' 12' ' ' ARG . . . -75.32 -39.19 59.72 Favored 'General case' 0 N--CA 1.441 -0.877 0 CA-C-N 114.005 -1.452 . . . . 0.0 108.284 177.235 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . 0.816 ' HB3' ' HA ' ' A' ' 7' ' ' TRP . 0.4 OUTLIER -49.09 -29.38 5.11 Favored 'General case' 0 N--CA 1.466 0.357 0 CA-C-N 114.517 -1.22 . . . . 0.0 109.276 177.271 . . . . . . . . 3 3 . 1 . 015 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.49 HD13 ' CZ3' ' A' ' 7' ' ' TRP . 16.7 mt -81.4 -54.95 5.03 Favored 'General case' 0 C--N 1.332 -0.183 0 CA-C-N 115.556 -0.747 . . . . 0.0 111.772 179.643 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 12' ' ' ARG . . . . . 0.612 ' HG2' ' HA ' ' A' ' 9' ' ' ALA . 38.1 ptt85 -53.81 -41.5 67.4 Favored 'General case' 0 C--N 1.333 -0.13 0 CA-C-N 116.033 -0.53 . . . . 0.0 111.658 -178.436 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 13' ' ' ARG . . . . . 0.41 ' HG2' ' O ' ' A' ' 10' ' ' PHE . 38.1 ptt180 -59.06 -28.09 66.13 Favored 'General case' 0 C--O 1.249 1.029 0 CA-C-O 118.038 -0.982 . . . . 0.0 110.898 -179.669 . . . . . . . . 2 2 . 1 . 015 nuclear orig full ' A' A ' 14' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.328 -0.344 1 O-C-N 106.127 -10.358 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 1' ' ' VAL . . . . . 0.93 HG22 ' HB2' ' A' ' 4' ' ' PHE . 19.5 m . . . . . 0 N--CA 1.486 1.332 0 CA-C-O 120.648 0.261 . . . . 0.0 111.19 . . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 2' ' ' ARG . . . . . 0.495 ' O ' ' HB3' ' A' ' 5' ' ' ALA . 43.4 mmm-85 -70.45 -128.65 0.0 OUTLIER 'General case' 0 C--N 1.331 -0.223 0 CA-C-N 116.437 -0.347 . . . . 0.0 110.07 179.711 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 3' ' ' ARG . . . . . . . . . . . . . 8.3 ptm180 -60.08 -36.51 77.55 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-O 121.128 0.49 . . . . 0.0 110.118 179.23 . . . . . . . . 1 1 . 1 . 016 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . 0.93 ' HB2' HG22 ' A' ' 1' ' ' VAL . 15.5 m-30 -50.12 -27.69 6.12 Favored 'General case' 0 C--N 1.325 -0.487 0 CA-C-O 121.364 0.602 . . . . 0.0 111.4 179.442 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 5' ' ' ALA . . . . . 0.495 ' HB3' ' O ' ' A' ' 2' ' ' ARG . . . -54.1 -39.74 66.64 Favored 'General case' 0 C--N 1.31 -1.144 0 CA-C-N 115.878 -0.601 . . . . 0.0 112.471 -179.006 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 6' ' ' TRP . . . . . 0.821 ' CE3' ' HB3' ' A' ' 7' ' ' TRP . 28.9 p-90 -88.64 16.22 6.98 Favored 'General case' 0 CA--C 1.532 0.252 0 N-CA-C 113.191 0.812 . . . . 0.0 113.191 -179.162 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 7' ' ' TRP . . . . . 0.879 ' HA ' ' HB3' ' A' ' 10' ' ' PHE . 31.6 p-90 -168.6 -39.76 0.02 OUTLIER 'General case' 0 N--CA 1.468 0.465 0 N-CA-C 114.621 1.341 . . . . 0.0 114.621 -179.077 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 8' ' ' TRP . . . . . 0.822 ' HB3' ' HB3' ' A' ' 4' ' ' PHE . 0.2 OUTLIER -53.64 -25.86 19.68 Favored 'General case' 0 C--N 1.31 -1.141 0 N-CA-C 106.846 -1.539 . . . . 0.0 106.846 179.696 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . 0.64 ' HB2' ' NH2' ' A' ' 12' ' ' ARG . . . -78.11 -38.1 44.79 Favored 'General case' 0 N--CA 1.438 -1.027 0 CA-C-N 114.003 -1.453 . . . . 0.0 107.612 176.485 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . 0.879 ' HB3' ' HA ' ' A' ' 7' ' ' TRP . 0.1 OUTLIER -54.72 -41.56 70.46 Favored 'General case' 0 CA--C 1.535 0.391 0 CA-C-N 113.687 -1.597 . . . . 0.0 110.861 178.121 . . . . . . . . 3 3 . 1 . 016 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.55 ' HG ' ' O ' ' A' ' 8' ' ' TRP . 4.5 pp -75.34 -40.55 58.16 Favored 'General case' 0 C--O 1.231 0.127 0 CA-C-N 116.572 -0.285 . . . . 0.0 111.747 -179.205 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 12' ' ' ARG . . . . . 0.682 ' HG2' ' O ' ' A' ' 8' ' ' TRP . 34.1 ptt85 -78.37 44.25 0.5 Allowed 'General case' 0 N--CA 1.444 -0.744 0 CA-C-O 120.831 0.348 . . . . 0.0 111.464 -179.462 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 13' ' ' ARG . . . . . 0.413 ' HG3' HH11 ' A' ' 13' ' ' ARG . 30.8 ptt85 -63.76 -47.58 80.41 Favored 'General case' 0 C--O 1.25 1.085 0 CA-C-O 118.0 -1.0 . . . . 0.0 111.035 179.885 . . . . . . . . 2 2 . 1 . 016 nuclear orig full ' A' A ' 14' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.328 -0.355 0 O-C-N 116.383 -3.948 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 017 nuclear orig full ' A' A ' 1' ' ' VAL . . . . . 0.432 ' H3 ' HG12 ' A' ' 1' ' ' VAL . 12.7 m . . . . . 0 N--CA 1.485 1.299 0 CA-C-O 120.666 0.27 . . . . 0.0 110.966 . . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 2' ' ' ARG . . . . . 0.559 ' O ' ' HG3' ' A' ' 3' ' ' ARG . 39.3 ptt180 -87.21 22.95 1.95 Allowed 'General case' 0 C--N 1.327 -0.377 0 N-CA-C 109.844 -0.428 . . . . 0.0 109.844 178.981 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 3' ' ' ARG . . . . . 0.577 ' HA ' ' HE1' ' A' ' 6' ' ' TRP . 67.2 mtp180 -155.84 106.03 2.43 Favored 'General case' 0 C--O 1.232 0.134 0 CA-C-N 115.554 -0.748 . . . . 0.0 110.599 -179.749 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . 0.72 ' HD1' ' N ' ' A' ' 4' ' ' PHE . 0.0 OUTLIER -176.14 -46.89 0.01 OUTLIER 'General case' 0 C--N 1.327 -0.411 0 CA-C-O 121.49 0.662 . . . . 0.0 111.181 179.931 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -61.8 -34.43 75.9 Favored 'General case' 0 C--N 1.314 -0.961 0 CA-C-N 115.691 -0.686 . . . . 0.0 110.785 -179.391 . . . . . . . . 1 1 . 1 . 017 nuclear orig full ' A' A ' 6' ' ' TRP . . . . . 0.758 ' CE3' ' HB3' ' A' ' 7' ' ' TRP . 56.5 p-90 -85.14 7.9 20.1 Favored 'General case' 0 CA--C 1.533 0.309 0 N-CA-C 112.497 0.554 . . . . 0.0 112.497 -179.376 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 7' ' ' TRP . . . . . 0.758 ' HB3' ' CE3' ' A' ' 6' ' ' TRP . 3.3 p-90 -175.37 -39.08 0.01 OUTLIER 'General case' 0 N--CA 1.47 0.557 0 N-CA-C 115.267 1.58 . . . . 0.0 115.267 -178.973 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 8' ' ' TRP . . . . . 0.662 ' HB3' ' CA ' ' A' ' 4' ' ' PHE . 1.9 t-105 -49.15 -28.74 4.61 Favored 'General case' 0 C--N 1.314 -0.962 0 N-CA-C 107.854 -1.165 . . . . 0.0 107.854 -179.238 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . 0.607 ' HA ' ' HG2' ' A' ' 12' ' ' ARG . . . -80.82 -37.52 29.95 Favored 'General case' 0 N--CA 1.446 -0.646 0 CA-C-N 114.535 -1.211 . . . . 0.0 108.343 176.334 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . 0.695 ' HB3' ' O ' ' A' ' 7' ' ' TRP . 1.7 t80 -49.5 -50.52 41.23 Favored 'General case' 0 N--CA 1.468 0.445 0 CA-C-N 114.203 -1.362 . . . . 0.0 111.745 178.711 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.408 HD11 ' N ' ' A' ' 12' ' ' ARG . 3.7 pp -78.26 -41.49 33.9 Favored 'General case' 0 CA--C 1.531 0.233 0 N-CA-C 113.197 0.814 . . . . 0.0 113.197 -178.413 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 12' ' ' ARG . . . . . 0.607 ' HG2' ' HA ' ' A' ' 9' ' ' ALA . 38.9 ptt85 -61.03 -20.95 63.13 Favored 'General case' 0 N--CA 1.463 0.179 0 C-N-CA 120.849 -0.341 . . . . 0.0 111.014 -179.285 . . . . . . . . 2 2 . 1 . 017 nuclear orig full ' A' A ' 13' ' ' ARG . . . . . 0.515 ' C ' ' HD3' ' A' ' 13' ' ' ARG . 0.0 OUTLIER -54.26 -49.32 69.8 Favored 'General case' 0 C--O 1.249 1.031 0 CA-C-O 118.078 -0.963 . . . . 0.0 110.373 179.605 . . . . . . . . 3 3 . 1 . 017 nuclear orig full ' A' A ' 14' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.327 -0.378 0 CA-C-N 119.176 0.898 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 018 nuclear orig full ' A' A ' 1' ' ' VAL . . . . . 0.752 HG21 ' HB2' ' A' ' 4' ' ' PHE . 35.9 m . . . . . 0 N--CA 1.485 1.301 0 CA-C-O 120.757 0.313 . . . . 0.0 111.226 . . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 2' ' ' ARG . . . . . 0.424 ' HG2' ' N ' ' A' ' 3' ' ' ARG . 56.1 ttp180 -60.62 -113.41 0.0 OUTLIER 'General case' 0 CA--C 1.535 0.385 0 CA-C-N 115.933 -0.576 . . . . 0.0 111.203 -179.625 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 3' ' ' ARG . . . . . 0.564 ' HB3' ' CZ2' ' A' ' 6' ' ' TRP . 77.2 mtp180 -57.82 -42.79 85.04 Favored 'General case' 0 CA--C 1.52 -0.206 0 CA-C-O 120.997 0.427 . . . . 0.0 111.069 -179.744 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . 0.863 ' HB3' ' HB3' ' A' ' 8' ' ' TRP . 11.6 m-30 -43.95 -29.62 0.6 Allowed 'General case' 0 C--N 1.324 -0.541 0 CA-C-N 115.715 -0.675 . . . . 0.0 111.678 -179.52 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 5' ' ' ALA . . . . . 0.526 ' N ' HG21 ' A' ' 1' ' ' VAL . . . -54.02 -42.72 69.42 Favored 'General case' 0 C--N 1.31 -1.122 0 CA-C-N 116.001 -0.545 . . . . 0.0 112.215 -179.439 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 6' ' ' TRP . . . . . 0.845 ' CE3' ' HB3' ' A' ' 7' ' ' TRP . 30.0 p-90 -87.94 16.46 5.91 Favored 'General case' 0 CA--C 1.529 0.163 0 N-CA-C 113.048 0.759 . . . . 0.0 113.048 -179.327 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 7' ' ' TRP . . . . . 0.885 ' HA ' ' HB3' ' A' ' 10' ' ' PHE . 34.9 p-90 -168.29 -40.64 0.02 OUTLIER 'General case' 0 CA--C 1.515 -0.391 0 N-CA-C 114.943 1.461 . . . . 0.0 114.943 -178.787 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 8' ' ' TRP . . . . . 0.863 ' HB3' ' HB3' ' A' ' 4' ' ' PHE . 0.4 OUTLIER -50.28 -30.01 10.94 Favored 'General case' 0 C--N 1.312 -1.045 0 N-CA-C 107.356 -1.349 . . . . 0.0 107.356 -179.696 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -77.98 -37.76 46.62 Favored 'General case' 0 N--CA 1.437 -1.084 0 CA-C-N 114.374 -1.285 . . . . 0.0 108.113 177.568 . . . . . . . . 1 1 . 1 . 018 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . 0.885 ' HB3' ' HA ' ' A' ' 7' ' ' TRP . 0.1 OUTLIER -51.28 -48.36 62.27 Favored 'General case' 0 CA--C 1.534 0.358 0 CA-C-N 114.128 -1.396 . . . . 0.0 110.511 178.064 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.65 ' HG ' ' O ' ' A' ' 8' ' ' TRP . 4.6 pp -65.35 -36.08 82.93 Favored 'General case' 0 C--N 1.332 -0.183 0 CA-C-N 116.302 -0.408 . . . . 0.0 111.644 -179.546 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 12' ' ' ARG . . . . . 0.562 ' HG3' ' O ' ' A' ' 8' ' ' TRP . 11.3 mtp-105 -51.67 -50.68 59.93 Favored 'General case' 0 C--N 1.332 -0.153 0 CA-C-O 121.03 0.443 . . . . 0.0 110.429 -179.69 . . . . . . . . 2 2 . 1 . 018 nuclear orig full ' A' A ' 13' ' ' ARG . . . . . 0.53 ' C ' ' HD3' ' A' ' 13' ' ' ARG . 0.0 OUTLIER -67.69 -47.72 68.61 Favored 'General case' 0 C--O 1.249 1.045 0 CA-C-O 118.082 -0.961 . . . . 0.0 110.521 179.553 . . . . . . . . 3 3 . 1 . 018 nuclear orig full ' A' A ' 14' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.328 -0.34 0 CA-C-N 119.27 0.941 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 019 nuclear orig full ' A' A ' 1' ' ' VAL . . . . . 0.725 HG22 ' H ' ' A' ' 3' ' ' ARG . 3.2 p . . . . . 0 N--CA 1.486 1.339 0 CA-C-O 121.15 0.5 . . . . 0.0 111.468 . . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 2' ' ' ARG . . . . . 0.596 ' H ' ' HD2' ' A' ' 2' ' ' ARG . 0.2 OUTLIER -136.45 32.39 2.81 Favored 'General case' 0 C--N 1.327 -0.402 0 CA-C-N 115.495 -0.775 . . . . 0.0 109.132 178.959 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 3' ' ' ARG . . . . . 0.725 ' H ' HG22 ' A' ' 1' ' ' VAL . 44.4 mtm-85 -124.91 -44.92 1.91 Allowed 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 114.901 -1.045 . . . . 0.0 110.645 -179.703 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . 0.677 ' HD1' ' N ' ' A' ' 4' ' ' PHE . 0.0 OUTLIER -38.87 -29.88 0.04 OUTLIER 'General case' 0 C--N 1.329 -0.286 0 N-CA-C 113.061 0.763 . . . . 0.0 113.061 -179.697 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -60.42 -45.7 92.69 Favored 'General case' 0 C--N 1.318 -0.773 0 N-CA-C 112.239 0.459 . . . . 0.0 112.239 -178.616 . . . . . . . . 1 1 . 1 . 019 nuclear orig full ' A' A ' 6' ' ' TRP . . . . . 0.836 ' CE3' ' HB3' ' A' ' 7' ' ' TRP . 41.9 p-90 -80.98 14.47 2.23 Favored 'General case' 0 C--N 1.329 -0.309 0 N-CA-C 112.929 0.715 . . . . 0.0 112.929 -178.962 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 7' ' ' TRP . . . . . 0.836 ' HB3' ' CE3' ' A' ' 6' ' ' TRP . 21.0 p-90 -172.38 -38.53 0.02 OUTLIER 'General case' 0 N--CA 1.468 0.441 0 N-CA-C 116.055 1.872 . . . . 0.0 116.055 -178.869 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 8' ' ' TRP . . . . . 0.641 ' HB3' ' HB2' ' A' ' 4' ' ' PHE . 0.0 OUTLIER -49.82 -30.87 10.56 Favored 'General case' 0 C--N 1.308 -1.212 0 N-CA-C 107.732 -1.21 . . . . 0.0 107.732 -178.978 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . 0.601 ' O ' ' HG2' ' A' ' 12' ' ' ARG . . . -77.28 -36.12 54.55 Favored 'General case' 0 N--CA 1.445 -0.678 0 CA-C-N 114.729 -1.123 . . . . 0.0 108.281 177.031 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . 0.748 ' HB3' ' HA ' ' A' ' 7' ' ' TRP . 0.2 OUTLIER -50.89 -42.87 59.54 Favored 'General case' 0 CA--C 1.534 0.347 0 CA-C-N 114.38 -1.282 . . . . 0.0 110.61 178.272 . . . . . . . . 3 3 . 1 . 019 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.53 ' HG ' ' O ' ' A' ' 8' ' ' TRP . 4.4 pp -77.38 -40.24 44.46 Favored 'General case' 0 CA--C 1.532 0.286 0 N-CA-C 113.055 0.761 . . . . 0.0 113.055 -178.837 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 12' ' ' ARG . . . . . 0.601 ' HG2' ' O ' ' A' ' 9' ' ' ALA . 15.3 ptm180 -59.31 -32.02 69.68 Favored 'General case' 0 C--N 1.332 -0.192 0 C-N-CA 121.053 -0.259 . . . . 0.0 111.532 -178.48 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 13' ' ' ARG . . . . . 0.438 ' HG3' ' O ' ' A' ' 9' ' ' ALA . 99.5 mtt180 -53.59 -28.21 30.95 Favored 'General case' 0 C--O 1.249 1.058 0 CA-C-O 118.064 -0.97 . . . . 0.0 110.925 179.859 . . . . . . . . 2 2 . 1 . 019 nuclear orig full ' A' A ' 14' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.328 -0.348 0 O-C-N 120.024 -1.673 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 020 nuclear orig full ' A' A ' 1' ' ' VAL . . . . . 0.821 HG21 ' HB2' ' A' ' 4' ' ' PHE . 12.2 p . . . . . 0 N--CA 1.484 1.269 0 CA-C-O 121.321 0.581 . . . . 0.0 110.805 . . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 2' ' ' ARG . . . . . 0.604 ' HD2' ' NH1' ' A' ' 3' ' ' ARG . 36.7 ttm180 -63.11 -52.56 62.11 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.329 179.85 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 3' ' ' ARG . . . . . 0.604 ' NH1' ' HD2' ' A' ' 2' ' ' ARG . 8.7 mpt_? -88.43 -46.26 9.29 Favored 'General case' 0 C--N 1.331 -0.206 0 CA-C-N 116.164 -0.471 . . . . 0.0 110.798 179.253 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 4' ' ' PHE . . . . . 0.821 ' HB2' HG21 ' A' ' 1' ' ' VAL . 15.0 m-30 -48.38 -25.93 1.84 Allowed 'General case' 0 C--N 1.325 -0.491 0 CA-C-O 121.337 0.589 . . . . 0.0 111.477 -179.678 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 5' ' ' ALA . . . . . 0.441 ' HB1' ' O ' ' A' ' 1' ' ' VAL . . . -56.11 -42.67 77.18 Favored 'General case' 0 C--N 1.311 -1.087 0 CA-C-N 115.76 -0.654 . . . . 0.0 112.296 -179.455 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 6' ' ' TRP . . . . . 0.821 ' CE3' ' HB3' ' A' ' 7' ' ' TRP . 34.0 p-90 -84.44 13.54 5.36 Favored 'General case' 0 CA--C 1.529 0.157 0 N-CA-C 112.994 0.739 . . . . 0.0 112.994 -179.205 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 7' ' ' TRP . . . . . 0.942 ' HA ' ' HB3' ' A' ' 10' ' ' PHE . 28.8 p-90 -164.61 -45.35 0.03 OUTLIER 'General case' 0 CA--C 1.513 -0.458 0 N-CA-C 114.913 1.449 . . . . 0.0 114.913 -179.277 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 8' ' ' TRP . . . . . 0.816 ' HB3' ' HB3' ' A' ' 4' ' ' PHE . 0.0 OUTLIER -50.4 -34.17 23.41 Favored 'General case' 0 C--N 1.312 -1.027 0 N-CA-C 106.843 -1.54 . . . . 0.0 106.843 179.599 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 9' ' ' ALA . . . . . 0.69 ' HA ' ' HG2' ' A' ' 12' ' ' ARG . . . -75.61 -38.46 58.97 Favored 'General case' 0 N--CA 1.443 -0.788 0 CA-C-N 113.936 -1.484 . . . . 0.0 108.34 177.349 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 10' ' ' PHE . . . . . 0.942 ' HB3' ' HA ' ' A' ' 7' ' ' TRP . 0.2 OUTLIER -51.4 -32.76 27.41 Favored 'General case' 0 N--CA 1.463 0.223 0 CA-C-N 114.395 -1.275 . . . . 0.0 109.328 177.466 . . . . . . . . 3 3 . 1 . 020 nuclear orig full ' A' A ' 11' ' ' LEU . . . . . 0.449 HD11 ' CZ3' ' A' ' 7' ' ' TRP . 25.8 mt -79.67 -58.22 3.29 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.637 -0.71 . . . . 0.0 111.717 179.802 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 12' ' ' ARG . . . . . 0.69 ' HG2' ' HA ' ' A' ' 9' ' ' ALA . 16.4 ptm180 -51.26 -31.82 22.29 Favored 'General case' 0 N--CA 1.461 0.095 0 CA-C-O 121.2 0.524 . . . . 0.0 110.31 -179.48 . . . . . . . . 2 2 . 1 . 020 nuclear orig full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 76.2 ttt180 -54.51 -54.93 34.59 Favored 'General case' 0 C--O 1.25 1.084 0 CA-C-O 118.102 -0.951 . . . . 0.0 111.06 179.484 . . . . . . . . 1 1 . 1 . 020 nuclear orig full ' A' A ' 14' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.329 -0.318 0 O-C-N 120.441 -1.412 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 3' ' ' ARG . . . . . 0.431 ' HD2' ' N ' ' A' ' 3' ' ' ARG . 0.4 OUTLIER . . . . . 0 C--O 1.226 -0.144 0 CA-C-O 120.946 0.403 . . . . 0.0 110.68 . . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 4' ' ' PHE . . . . . 0.822 ' HB3' ' HB3' ' A' ' 8' ' ' TRP . 17.0 m-30 -50.6 -25.84 4.64 Favored 'General case' 0 C--N 1.324 -0.515 0 CA-C-O 121.444 0.64 . . . . 0.0 111.252 179.851 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -55.62 -40.56 72.27 Favored 'General case' 0 C--N 1.312 -1.057 0 CA-C-N 115.742 -0.663 . . . . 0.0 112.434 -179.394 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 6' ' ' TRP . . . . . 0.84 ' CE3' ' HB3' ' A' ' 7' ' ' TRP . 31.8 p-90 -87.35 15.21 6.7 Favored 'General case' 0 CA--C 1.531 0.228 0 N-CA-C 113.146 0.795 . . . . 0.0 113.146 -179.013 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 7' ' ' TRP . . . . . 0.915 ' HA ' ' HB3' ' A' ' 10' ' ' PHE . 30.0 p-90 -167.86 -41.23 0.02 OUTLIER 'General case' 0 CA--C 1.513 -0.447 0 N-CA-C 114.644 1.35 . . . . 0.0 114.644 -179.085 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 8' ' ' TRP . . . . . 0.822 ' HB3' ' HB3' ' A' ' 4' ' ' PHE . 0.1 OUTLIER -52.05 -28.83 18.72 Favored 'General case' 0 C--N 1.312 -1.039 0 N-CA-C 106.611 -1.626 . . . . 0.0 106.611 179.737 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 9' ' ' ALA . . . . . 0.401 ' N ' ' C ' ' A' ' 7' ' ' TRP . . . -77.14 -38.21 52.47 Favored 'General case' 0 N--CA 1.438 -1.032 0 CA-C-N 113.88 -1.509 . . . . 0.0 107.93 177.129 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 10' ' ' PHE . . . . . 0.915 ' HB3' ' HA ' ' A' ' 7' ' ' TRP . 0.1 OUTLIER -52.03 -43.4 63.71 Favored 'General case' 0 CA--C 1.532 0.286 0 CA-C-N 114.052 -1.431 . . . . 0.0 110.286 177.964 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.597 ' HG ' ' O ' ' A' ' 8' ' ' TRP . 4.6 pp . . . . . 0 CA--C 1.53 0.203 0 CA-C-N 116.345 -0.389 . . . . 0.0 111.945 -179.443 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 3' ' ' ARG . . . . . 0.494 ' HD3' ' N ' ' A' ' 3' ' ' ARG . 1.0 OUTLIER . . . . . 0 C--O 1.226 -0.168 0 CA-C-O 120.989 0.423 . . . . 0.0 111.399 . . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 4' ' ' PHE . . . . . 0.889 ' HB3' ' HB3' ' A' ' 8' ' ' TRP . 13.9 m-30 -47.1 -28.42 1.75 Allowed 'General case' 0 C--N 1.323 -0.586 0 CA-C-O 121.268 0.556 . . . . 0.0 111.559 -179.316 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -53.18 -41.08 64.88 Favored 'General case' 0 C--N 1.311 -1.085 0 CA-C-N 115.99 -0.55 . . . . 0.0 112.451 -179.34 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 6' ' ' TRP . . . . . 0.849 ' CE3' ' HB3' ' A' ' 7' ' ' TRP . 28.5 p-90 -88.93 16.98 6.13 Favored 'General case' 0 CA--C 1.531 0.215 0 N-CA-C 113.145 0.795 . . . . 0.0 113.145 -179.088 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 7' ' ' TRP . . . . . 0.89 ' HA ' ' HB3' ' A' ' 10' ' ' PHE . 33.9 p-90 -169.31 -39.67 0.02 OUTLIER 'General case' 0 CA--C 1.515 -0.386 0 N-CA-C 114.907 1.447 . . . . 0.0 114.907 -178.896 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 8' ' ' TRP . . . . . 0.889 ' HB3' ' HB3' ' A' ' 4' ' ' PHE . 0.6 OUTLIER -50.93 -29.18 11.43 Favored 'General case' 0 C--N 1.311 -1.075 0 N-CA-C 107.368 -1.345 . . . . 0.0 107.368 -179.433 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 9' ' ' ALA . . . . . 0.412 ' N ' ' C ' ' A' ' 7' ' ' TRP . . . -78.59 -37.11 43.31 Favored 'General case' 0 N--CA 1.438 -1.062 0 CA-C-N 114.343 -1.299 . . . . 0.0 108.081 177.416 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 10' ' ' PHE . . . . . 0.89 ' HB3' ' HA ' ' A' ' 7' ' ' TRP . 0.1 OUTLIER -51.31 -44.13 61.87 Favored 'General case' 0 CA--C 1.533 0.321 0 CA-C-N 114.001 -1.454 . . . . 0.0 110.59 178.073 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.63 ' HG ' ' O ' ' A' ' 8' ' ' TRP . 4.6 pp . . . . . 0 N--CA 1.464 0.261 0 N-CA-C 112.063 0.394 . . . . 0.0 112.063 -179.387 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 3' ' ' ARG . . . . . 0.578 ' HB3' ' CZ2' ' A' ' 6' ' ' TRP . 99.8 mtt180 . . . . . 0 CA--C 1.519 -0.228 0 CA-C-O 120.92 0.391 . . . . 0.0 110.967 . . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 4' ' ' PHE . . . . . 0.87 ' HB3' ' HB3' ' A' ' 8' ' ' TRP . 11.9 m-30 -45.81 -28.67 1.12 Allowed 'General case' 0 C--N 1.324 -0.516 0 CA-C-O 121.493 0.663 . . . . 0.0 111.168 -179.841 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -54.25 -42.11 69.53 Favored 'General case' 0 C--N 1.311 -1.094 0 CA-C-N 115.652 -0.704 . . . . 0.0 112.115 -179.548 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 6' ' ' TRP . . . . . 0.864 ' CE3' ' HB3' ' A' ' 7' ' ' TRP . 29.4 p-90 -89.12 16.49 7.1 Favored 'General case' 0 N--CA 1.463 0.215 0 N-CA-C 113.021 0.749 . . . . 0.0 113.021 -179.472 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 7' ' ' TRP . . . . . 0.91 ' HA ' ' HB3' ' A' ' 10' ' ' PHE . 34.6 p-90 -167.83 -40.1 0.02 OUTLIER 'General case' 0 CA--C 1.514 -0.438 0 N-CA-C 114.994 1.479 . . . . 0.0 114.994 -178.91 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 8' ' ' TRP . . . . . 0.87 ' HB3' ' HB3' ' A' ' 4' ' ' PHE . 0.4 OUTLIER -51.06 -29.09 11.93 Favored 'General case' 0 C--N 1.312 -1.046 0 N-CA-C 107.215 -1.402 . . . . 0.0 107.215 -179.848 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -78.31 -38.12 43.09 Favored 'General case' 0 N--CA 1.437 -1.125 0 CA-C-N 114.117 -1.401 . . . . 0.0 108.047 177.305 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 10' ' ' PHE . . . . . 0.91 ' HB3' ' HA ' ' A' ' 7' ' ' TRP . 0.1 OUTLIER -50.78 -44.55 58.79 Favored 'General case' 0 N--CA 1.465 0.278 0 CA-C-N 114.157 -1.383 . . . . 0.0 110.537 178.017 . . . . . . . . 3 3 . 1 . 003 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.622 ' HG ' ' O ' ' A' ' 8' ' ' TRP . 4.6 pp . . . . . 0 C--N 1.33 -0.24 0 CA-C-N 116.476 -0.329 . . . . 0.0 111.341 -179.7 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 3' ' ' ARG . . . . . 0.51 ' HD2' ' N ' ' A' ' 3' ' ' ARG . 0.4 OUTLIER . . . . . 0 C--O 1.225 -0.199 0 CA-C-O 121.014 0.435 . . . . 0.0 110.815 . . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 4' ' ' PHE . . . . . 0.887 ' HB3' ' HB3' ' A' ' 8' ' ' TRP . 14.1 m-30 -47.69 -27.48 1.96 Allowed 'General case' 0 C--N 1.324 -0.517 0 CA-C-O 121.351 0.596 . . . . 0.0 111.497 -179.747 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -53.99 -41.4 67.89 Favored 'General case' 0 C--N 1.31 -1.118 0 CA-C-N 115.791 -0.64 . . . . 0.0 112.267 -179.284 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 6' ' ' TRP . . . . . 0.827 ' CE3' ' HB3' ' A' ' 7' ' ' TRP . 34.0 p-90 -87.37 16.69 5.08 Favored 'General case' 0 CA--C 1.53 0.2 0 N-CA-C 113.01 0.744 . . . . 0.0 113.01 -179.299 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 7' ' ' TRP . . . . . 0.866 ' CZ3' HD11 ' A' ' 11' ' ' LEU . 32.1 p-90 -170.17 -40.38 0.02 OUTLIER 'General case' 0 N--CA 1.466 0.365 0 N-CA-C 115.299 1.592 . . . . 0.0 115.299 -178.757 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 8' ' ' TRP . . . . . 0.887 ' HB3' ' HB3' ' A' ' 4' ' ' PHE . 0.6 OUTLIER -48.53 -34.35 11.2 Favored 'General case' 0 C--N 1.312 -1.044 0 N-CA-C 107.333 -1.358 . . . . 0.0 107.333 -179.236 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -73.57 -40.22 64.07 Favored 'General case' 0 N--CA 1.439 -1.009 0 CA-C-N 114.121 -1.4 . . . . 0.0 108.243 177.246 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 10' ' ' PHE . . . . . 0.72 ' HB3' ' HA ' ' A' ' 7' ' ' TRP . 0.7 OUTLIER -48.03 -36.65 13.27 Favored 'General case' 0 N--CA 1.466 0.351 0 CA-C-N 114.342 -1.299 . . . . 0.0 109.489 177.389 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.866 HD11 ' CZ3' ' A' ' 7' ' ' TRP . 21.7 mt . . . . . 0 C--N 1.331 -0.207 0 CA-C-N 115.742 -0.663 . . . . 0.0 110.818 179.149 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 3' ' ' ARG . . . . . 0.527 ' HB3' ' CZ2' ' A' ' 6' ' ' TRP . 50.7 mtt85 . . . . . 0 CA--C 1.521 -0.153 0 CA-C-O 120.971 0.415 . . . . 0.0 110.645 . . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 4' ' ' PHE . . . . . 0.83 ' HB3' ' HB3' ' A' ' 8' ' ' TRP . 10.6 m-30 -45.0 -29.13 0.78 Allowed 'General case' 0 C--N 1.325 -0.485 0 CA-C-N 115.741 -0.663 . . . . 0.0 111.17 179.996 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -53.59 -44.71 69.62 Favored 'General case' 0 C--N 1.31 -1.132 0 CA-C-N 115.67 -0.696 . . . . 0.0 112.152 -179.684 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 6' ' ' TRP . . . . . 0.864 ' CE3' ' HB3' ' A' ' 7' ' ' TRP . 30.3 p-90 -85.02 14.32 5.09 Favored 'General case' 0 CA--C 1.529 0.172 0 N-CA-C 112.863 0.69 . . . . 0.0 112.863 -179.272 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 7' ' ' TRP . . . . . 0.966 ' HA ' ' HB3' ' A' ' 10' ' ' PHE . 37.1 p-90 -163.83 -45.49 0.03 OUTLIER 'General case' 0 CA--C 1.516 -0.362 0 N-CA-C 114.921 1.452 . . . . 0.0 114.921 -179.154 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 8' ' ' TRP . . . . . 0.83 ' HB3' ' HB3' ' A' ' 4' ' ' PHE . 0.3 OUTLIER -50.23 -34.25 22.37 Favored 'General case' 0 C--N 1.312 -1.027 0 N-CA-C 106.926 -1.509 . . . . 0.0 106.926 179.59 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -75.38 -39.13 59.53 Favored 'General case' 0 N--CA 1.442 -0.84 0 CA-C-N 114.005 -1.452 . . . . 0.0 108.345 177.207 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 10' ' ' PHE . . . . . 0.966 ' HB3' ' HA ' ' A' ' 7' ' ' TRP . 0.2 OUTLIER -50.32 -29.31 9.57 Favored 'General case' 0 N--CA 1.464 0.258 0 CA-C-N 114.461 -1.245 . . . . 0.0 109.196 177.247 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.743 HD11 ' CZ3' ' A' ' 7' ' ' TRP . 21.1 mt . . . . . 0 C--N 1.331 -0.221 0 CA-C-N 115.448 -0.796 . . . . 0.0 111.986 179.663 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 3' ' ' ARG . . . . . . . . . . . . . 16.1 ptm180 . . . . . 0 C--O 1.222 -0.386 0 CA-C-O 120.93 0.395 . . . . 0.0 110.5 . . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 4' ' ' PHE . . . . . 1.004 ' HB3' ' HB3' ' A' ' 8' ' ' TRP . 12.0 m-85 -51.51 -35.19 39.3 Favored 'General case' 0 CA--C 1.499 -1.019 0 CA-C-O 121.402 0.62 . . . . 0.0 109.939 -179.956 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -45.41 -17.97 0.03 OUTLIER 'General case' 0 C--N 1.301 -1.514 0 CA-C-N 114.579 -1.191 . . . . 0.0 113.756 179.357 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 6' ' ' TRP . . . . . 0.618 ' CE3' ' HB3' ' A' ' 7' ' ' TRP . 15.4 p-90 -114.52 21.07 14.87 Favored 'General case' 0 N--CA 1.475 0.798 0 N-CA-C 113.588 0.959 . . . . 0.0 113.588 -179.752 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 7' ' ' TRP . . . . . 0.969 ' NE1' ' HA ' ' A' ' 4' ' ' PHE . 1.9 p-90 -173.53 -27.01 0.01 OUTLIER 'General case' 0 N--CA 1.476 0.852 0 N-CA-C 112.958 0.725 . . . . 0.0 112.958 -179.371 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 8' ' ' TRP . . . . . 1.004 ' HB3' ' HB3' ' A' ' 4' ' ' PHE . 0.0 OUTLIER -49.11 -14.96 0.09 Allowed 'General case' 0 C--N 1.317 -0.821 0 CA-C-O 121.859 0.838 . . . . 0.0 111.775 -179.554 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 9' ' ' ALA . . . . . 0.833 ' H ' ' HE3' ' A' ' 8' ' ' TRP . . . -108.45 -32.21 7.51 Favored 'General case' 0 N--CA 1.434 -1.272 0 CA-C-N 114.182 -1.372 . . . . 0.0 107.671 179.38 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 10' ' ' PHE . . . . . 0.601 ' HB3' ' HA ' ' A' ' 7' ' ' TRP . 2.5 t80 -53.54 -20.78 5.38 Favored 'General case' 0 CA--C 1.519 -0.234 0 N-CA-C 104.198 -2.519 . . . . 0.0 104.198 173.134 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.977 HD12 ' HA ' ' A' ' 8' ' ' TRP . 46.8 mt . . . . . 0 N--CA 1.437 -1.115 0 CA-C-N 110.907 -2.86 . . . . 0.0 111.051 178.96 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 3' ' ' ARG . . . . . 0.549 ' HB3' ' CZ2' ' A' ' 6' ' ' TRP . 78.9 mtp180 . . . . . 0 CA--C 1.52 -0.202 0 CA-C-O 121.088 0.47 . . . . 0.0 110.604 . . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 4' ' ' PHE . . . . . 0.872 ' HB3' ' HB3' ' A' ' 8' ' ' TRP . 8.8 m-30 -43.46 -31.36 0.68 Allowed 'General case' 0 C--N 1.325 -0.469 0 CA-C-N 115.672 -0.695 . . . . 0.0 111.564 -179.429 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -52.76 -43.37 65.74 Favored 'General case' 0 C--N 1.309 -1.193 0 CA-C-N 115.81 -0.632 . . . . 0.0 112.023 -179.387 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 6' ' ' TRP . . . . . 0.855 ' CE3' ' HB3' ' A' ' 7' ' ' TRP . 30.1 p-90 -87.64 15.96 6.21 Favored 'General case' 0 CA--C 1.53 0.211 0 N-CA-C 112.855 0.687 . . . . 0.0 112.855 -179.626 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 7' ' ' TRP . . . . . 0.855 ' HB3' ' CE3' ' A' ' 6' ' ' TRP . 36.4 p-90 -166.54 -42.74 0.02 OUTLIER 'General case' 0 CA--C 1.516 -0.358 0 N-CA-C 115.216 1.562 . . . . 0.0 115.216 -178.954 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 8' ' ' TRP . . . . . 0.872 ' HB3' ' HB3' ' A' ' 4' ' ' PHE . 0.6 OUTLIER -48.57 -34.44 11.48 Favored 'General case' 0 C--N 1.312 -1.037 0 N-CA-C 107.268 -1.382 . . . . 0.0 107.268 -179.698 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -74.36 -41.04 61.69 Favored 'General case' 0 N--CA 1.438 -1.054 0 CA-C-N 114.087 -1.415 . . . . 0.0 108.226 177.202 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 10' ' ' PHE . . . . . 0.822 ' HB3' ' HA ' ' A' ' 7' ' ' TRP . 0.3 OUTLIER -46.36 -37.61 7.76 Favored 'General case' 0 N--CA 1.466 0.353 0 CA-C-N 114.584 -1.189 . . . . 0.0 109.597 177.48 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.847 HD11 ' CZ3' ' A' ' 7' ' ' TRP . 17.4 mt . . . . . 0 C--N 1.329 -0.293 0 CA-C-N 115.718 -0.673 . . . . 0.0 110.554 178.943 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 3' ' ' ARG . . . . . 0.566 ' HA ' ' NE1' ' A' ' 6' ' ' TRP . 76.5 mtp180 . . . . . 0 CA--C 1.519 -0.231 0 CA-C-O 121.127 0.489 . . . . 0.0 110.417 . . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 4' ' ' PHE . . . . . 0.878 ' HB3' ' HB3' ' A' ' 8' ' ' TRP . 10.1 m-30 -44.01 -31.38 0.9 Allowed 'General case' 0 CA--C 1.512 -0.513 0 CA-C-N 115.535 -0.757 . . . . 0.0 111.332 -179.754 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -52.8 -42.53 65.17 Favored 'General case' 0 C--N 1.308 -1.208 0 CA-C-N 115.689 -0.687 . . . . 0.0 112.158 -179.383 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 6' ' ' TRP . . . . . 0.858 ' CE3' ' HB3' ' A' ' 7' ' ' TRP . 29.9 p-90 -89.07 16.09 7.67 Favored 'General case' 0 N--CA 1.463 0.202 0 N-CA-C 112.861 0.689 . . . . 0.0 112.861 -179.572 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 7' ' ' TRP . . . . . 0.858 ' HB3' ' CE3' ' A' ' 6' ' ' TRP . 36.6 p-90 -166.67 -41.95 0.02 OUTLIER 'General case' 0 CA--C 1.515 -0.396 0 N-CA-C 115.098 1.518 . . . . 0.0 115.098 -178.966 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 8' ' ' TRP . . . . . 0.878 ' HB3' ' HB3' ' A' ' 4' ' ' PHE . 0.6 OUTLIER -49.22 -34.6 15.21 Favored 'General case' 0 C--N 1.312 -1.044 0 N-CA-C 107.233 -1.395 . . . . 0.0 107.233 -179.751 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -74.34 -40.11 62.37 Favored 'General case' 0 N--CA 1.438 -1.035 0 CA-C-N 114.155 -1.384 . . . . 0.0 108.26 177.211 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 10' ' ' PHE . . . . . 0.798 ' HB3' ' HA ' ' A' ' 7' ' ' TRP . 0.5 OUTLIER -48.14 -35.36 11.41 Favored 'General case' 0 N--CA 1.465 0.301 0 CA-C-N 114.514 -1.221 . . . . 0.0 109.266 177.336 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.858 HD11 ' CZ3' ' A' ' 7' ' ' TRP . 21.0 mt . . . . . 0 C--N 1.33 -0.258 0 CA-C-N 115.632 -0.713 . . . . 0.0 110.492 178.965 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 3' ' ' ARG . . . . . . . . . . . . . 22.8 ptt-85 . . . . . 0 C--O 1.225 -0.23 0 CA-C-O 121.249 0.547 . . . . 0.0 109.87 . . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 4' ' ' PHE . . . . . 0.832 ' HB3' ' HB3' ' A' ' 8' ' ' TRP . 17.3 m-30 -52.16 -25.78 9.84 Favored 'General case' 0 C--N 1.323 -0.559 0 CA-C-O 121.382 0.611 . . . . 0.0 111.043 179.404 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -55.3 -40.85 71.58 Favored 'General case' 0 C--N 1.312 -1.062 0 CA-C-N 115.874 -0.603 . . . . 0.0 112.527 -179.232 . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 6' ' ' TRP . . . . . 0.838 ' CE3' ' HB3' ' A' ' 7' ' ' TRP . 30.1 p-90 -85.11 14.8 4.66 Favored 'General case' 0 CA--C 1.532 0.254 0 N-CA-C 113.035 0.754 . . . . 0.0 113.035 -179.075 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 7' ' ' TRP . . . . . 0.914 ' HA ' ' HB3' ' A' ' 10' ' ' PHE . 29.4 p-90 -167.68 -42.89 0.02 OUTLIER 'General case' 0 N--CA 1.467 0.398 0 N-CA-C 114.717 1.377 . . . . 0.0 114.717 -179.164 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 8' ' ' TRP . . . . . 0.832 ' HB3' ' HB3' ' A' ' 4' ' ' PHE . 0.1 OUTLIER -52.07 -27.87 15.44 Favored 'General case' 0 C--N 1.312 -1.055 0 N-CA-C 106.845 -1.539 . . . . 0.0 106.845 179.762 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 9' ' ' ALA . . . . . 0.42 ' N ' ' C ' ' A' ' 7' ' ' TRP . . . -78.61 -38.06 40.84 Favored 'General case' 0 N--CA 1.44 -0.944 0 CA-C-N 113.932 -1.486 . . . . 0.0 107.78 177.032 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 10' ' ' PHE . . . . . 0.914 ' HB3' ' HA ' ' A' ' 7' ' ' TRP . 0.1 OUTLIER -52.6 -42.29 64.42 Favored 'General case' 0 CA--C 1.533 0.3 0 CA-C-N 114.038 -1.437 . . . . 0.0 110.131 177.637 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.567 ' HG ' ' O ' ' A' ' 8' ' ' TRP . 4.5 pp . . . . . 0 C--O 1.231 0.125 0 CA-C-N 116.473 -0.331 . . . . 0.0 111.812 -179.567 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 3' ' ' ARG . . . . . 0.498 ' HD2' ' N ' ' A' ' 3' ' ' ARG . 0.3 OUTLIER . . . . . 0 C--O 1.226 -0.177 0 CA-C-O 121.006 0.431 . . . . 0.0 110.782 . . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 4' ' ' PHE . . . . . 0.811 ' HB3' ' HB3' ' A' ' 8' ' ' TRP . 13.8 m-30 -48.89 -25.64 2.02 Favored 'General case' 0 C--N 1.324 -0.532 0 CA-C-O 121.377 0.608 . . . . 0.0 111.224 -179.93 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -56.7 -41.98 78.31 Favored 'General case' 0 C--N 1.312 -1.036 0 CA-C-N 115.864 -0.607 . . . . 0.0 112.157 -179.68 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 6' ' ' TRP . . . . . 0.828 ' CE3' ' HB3' ' A' ' 7' ' ' TRP . 34.5 p-90 -84.97 14.3 5.07 Favored 'General case' 0 CA--C 1.53 0.177 0 N-CA-C 112.926 0.713 . . . . 0.0 112.926 -179.224 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 7' ' ' TRP . . . . . 0.912 ' HA ' ' HB3' ' A' ' 10' ' ' PHE . 30.0 p-90 -166.02 -44.49 0.03 OUTLIER 'General case' 0 CA--C 1.514 -0.416 0 N-CA-C 114.831 1.419 . . . . 0.0 114.831 -179.23 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 8' ' ' TRP . . . . . 0.811 ' HB3' ' HB3' ' A' ' 4' ' ' PHE . 0.0 OUTLIER -51.0 -32.99 22.93 Favored 'General case' 0 C--N 1.312 -1.042 0 N-CA-C 106.562 -1.644 . . . . 0.0 106.562 179.366 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -75.69 -38.63 58.51 Favored 'General case' 0 N--CA 1.443 -0.801 0 CA-C-N 113.859 -1.518 . . . . 0.0 108.298 177.108 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 10' ' ' PHE . . . . . 0.912 ' HB3' ' HA ' ' A' ' 7' ' ' TRP . 0.2 OUTLIER -51.43 -31.36 22.73 Favored 'General case' 0 CA--C 1.532 0.259 0 CA-C-N 114.408 -1.269 . . . . 0.0 109.071 177.336 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.735 HD11 ' CZ3' ' A' ' 7' ' ' TRP . 22.1 mt . . . . . 0 C--N 1.332 -0.17 0 CA-C-N 115.601 -0.727 . . . . 0.0 111.633 179.481 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 3' ' ' ARG . . . . . 0.493 ' HD2' ' N ' ' A' ' 3' ' ' ARG . 9.4 mpt_? . . . . . 0 C--O 1.227 -0.129 0 CA-C-O 120.966 0.412 . . . . 0.0 110.883 . . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 4' ' ' PHE . . . . . 0.834 ' HB3' ' HB3' ' A' ' 8' ' ' TRP . 17.6 m-30 -48.68 -25.53 1.83 Allowed 'General case' 0 C--N 1.324 -0.505 0 CA-C-O 121.279 0.562 . . . . 0.0 111.66 -179.751 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -56.31 -41.63 76.29 Favored 'General case' 0 C--N 1.311 -1.084 0 CA-C-N 115.945 -0.571 . . . . 0.0 112.4 -179.359 . . . . . . . . 1 1 . 1 . 011 nuclear build core ' A' A ' 6' ' ' TRP . . . . . 0.832 ' CE3' ' HB3' ' A' ' 7' ' ' TRP . 32.6 p-90 -87.04 17.2 4.32 Favored 'General case' 0 CA--C 1.532 0.252 0 N-CA-C 113.159 0.8 . . . . 0.0 113.159 -179.002 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 7' ' ' TRP . . . . . 0.845 ' HA ' ' HB3' ' A' ' 10' ' ' PHE . 29.0 p-90 -171.29 -38.81 0.02 OUTLIER 'General case' 0 N--CA 1.468 0.426 0 N-CA-C 114.914 1.449 . . . . 0.0 114.914 -178.807 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 8' ' ' TRP . . . . . 0.834 ' HB3' ' HB3' ' A' ' 4' ' ' PHE . 0.1 OUTLIER -51.65 -28.32 14.16 Favored 'General case' 0 C--N 1.311 -1.089 0 N-CA-C 107.454 -1.313 . . . . 0.0 107.454 -179.303 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 9' ' ' ALA . . . . . 0.417 ' N ' ' C ' ' A' ' 7' ' ' TRP . . . -77.71 -38.2 47.84 Favored 'General case' 0 N--CA 1.437 -1.092 0 CA-C-N 114.216 -1.356 . . . . 0.0 107.802 176.911 . . . . . . . . 2 2 . 1 . 011 nuclear build core ' A' A ' 10' ' ' PHE . . . . . 0.845 ' HB3' ' HA ' ' A' ' 7' ' ' TRP . 0.1 OUTLIER -50.03 -46.02 52.58 Favored 'General case' 0 N--CA 1.466 0.351 0 CA-C-N 114.115 -1.402 . . . . 0.0 110.345 177.927 . . . . . . . . 3 3 . 1 . 011 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.647 ' HG ' ' O ' ' A' ' 8' ' ' TRP . 4.6 pp . . . . . 0 N--CA 1.462 0.144 0 CA-C-N 116.309 -0.405 . . . . 0.0 111.733 -179.585 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 3' ' ' ARG . . . . . 0.456 ' HD3' ' N ' ' A' ' 3' ' ' ARG . 0.0 OUTLIER . . . . . 0 CA--C 1.529 0.135 0 CA-C-O 120.695 0.283 . . . . 0.0 111.504 . . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 4' ' ' PHE . . . . . 0.831 ' HB3' ' HB3' ' A' ' 8' ' ' TRP . 16.8 m-30 -49.23 -24.14 1.65 Allowed 'General case' 0 C--N 1.324 -0.506 0 CA-C-O 121.18 0.514 . . . . 0.0 111.76 -179.797 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -57.47 -42.77 83.23 Favored 'General case' 0 C--N 1.312 -1.043 0 N-CA-C 112.392 0.516 . . . . 0.0 112.392 -179.248 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 6' ' ' TRP . . . . . 0.841 ' CE3' ' HB3' ' A' ' 7' ' ' TRP . 34.4 p-90 -84.24 15.12 3.74 Favored 'General case' 0 CA--C 1.532 0.261 0 N-CA-C 113.253 0.835 . . . . 0.0 113.253 -178.964 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 7' ' ' TRP . . . . . 0.907 ' HA ' ' HB3' ' A' ' 10' ' ' PHE . 27.3 p-90 -168.5 -40.51 0.02 OUTLIER 'General case' 0 N--CA 1.468 0.425 0 N-CA-C 114.864 1.431 . . . . 0.0 114.864 -178.943 . . . . . . . . 2 2 . 1 . 012 nuclear build core ' A' A ' 8' ' ' TRP . . . . . 0.831 ' HB3' ' HB3' ' A' ' 4' ' ' PHE . 0.0 OUTLIER -52.34 -29.17 22.41 Favored 'General case' 0 C--N 1.311 -1.082 0 N-CA-C 106.735 -1.58 . . . . 0.0 106.735 179.899 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -76.29 -37.33 57.63 Favored 'General case' 0 N--CA 1.438 -1.053 0 CA-C-N 114.036 -1.438 . . . . 0.0 107.937 177.025 . . . . . . . . 1 1 . 1 . 012 nuclear build core ' A' A ' 10' ' ' PHE . . . . . 0.907 ' HB3' ' HA ' ' A' ' 7' ' ' TRP . 0.1 OUTLIER -53.6 -40.7 65.91 Favored 'General case' 0 CA--C 1.535 0.395 0 CA-C-N 113.981 -1.463 . . . . 0.0 110.838 178.094 . . . . . . . . 3 3 . 1 . 012 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.579 ' HG ' ' O ' ' A' ' 8' ' ' TRP . 4.6 pp . . . . . 0 N--CA 1.462 0.17 0 N-CA-C 112.142 0.423 . . . . 0.0 112.142 -179.163 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 3' ' ' ARG . . . . . 0.406 ' HG2' HH11 ' A' ' 3' ' ' ARG . 4.4 ptp85 . . . . . 0 C--O 1.227 -0.093 0 CA-C-O 120.798 0.332 . . . . 0.0 111.357 . . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 4' ' ' PHE . . . . . 0.864 ' HB3' ' HB3' ' A' ' 8' ' ' TRP . 16.9 m-30 -48.31 -25.89 1.77 Allowed 'General case' 0 C--N 1.324 -0.52 0 CA-C-O 121.347 0.594 . . . . 0.0 111.636 -179.866 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -55.81 -39.63 71.59 Favored 'General case' 0 C--N 1.311 -1.082 0 CA-C-N 115.888 -0.596 . . . . 0.0 112.449 -179.239 . . . . . . . . 1 1 . 1 . 013 nuclear build core ' A' A ' 6' ' ' TRP . . . . . 0.836 ' CE3' ' HB3' ' A' ' 7' ' ' TRP . 30.8 p-90 -88.99 16.63 6.72 Favored 'General case' 0 CA--C 1.533 0.289 0 N-CA-C 113.254 0.835 . . . . 0.0 113.254 -179.076 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 7' ' ' TRP . . . . . 0.905 ' HA ' ' HB3' ' A' ' 10' ' ' PHE . 30.2 p-90 -170.05 -38.48 0.02 OUTLIER 'General case' 0 N--CA 1.469 0.511 0 N-CA-C 114.721 1.378 . . . . 0.0 114.721 -178.886 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 8' ' ' TRP . . . . . 0.864 ' HB3' ' HB3' ' A' ' 4' ' ' PHE . 0.1 OUTLIER -52.58 -28.7 22.12 Favored 'General case' 0 C--N 1.312 -1.044 0 N-CA-C 106.692 -1.595 . . . . 0.0 106.692 179.911 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 9' ' ' ALA . . . . . 0.404 ' N ' ' C ' ' A' ' 7' ' ' TRP . . . -76.71 -35.99 57.5 Favored 'General case' 0 N--CA 1.437 -1.102 0 CA-C-N 113.96 -1.473 . . . . 0.0 108.048 177.174 . . . . . . . . 2 2 . 1 . 013 nuclear build core ' A' A ' 10' ' ' PHE . . . . . 0.905 ' HB3' ' HA ' ' A' ' 7' ' ' TRP . 0.1 OUTLIER -55.01 -40.58 70.31 Favored 'General case' 0 CA--C 1.536 0.414 0 CA-C-N 114.048 -1.433 . . . . 0.0 111.205 178.304 . . . . . . . . 3 3 . 1 . 013 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.607 ' HG ' ' O ' ' A' ' 8' ' ' TRP . 4.6 pp . . . . . 0 N--CA 1.463 0.196 0 N-CA-C 112.631 0.604 . . . . 0.0 112.631 -178.696 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 3' ' ' ARG . . . . . 0.488 ' HD2' ' N ' ' A' ' 3' ' ' ARG . 0.0 OUTLIER . . . . . 0 C--O 1.223 -0.327 0 N-CA-C 112.272 0.471 . . . . 0.0 112.272 . . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 4' ' ' PHE . . . . . 0.999 ' HA ' ' NE1' ' A' ' 7' ' ' TRP . 9.2 m-85 -49.09 -33.42 11.63 Favored 'General case' 0 CA--C 1.501 -0.926 0 CA-C-O 121.269 0.557 . . . . 0.0 110.832 -179.04 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -48.07 -11.97 0.03 OUTLIER 'General case' 0 C--N 1.303 -1.421 0 CA-C-N 114.981 -1.008 . . . . 0.0 113.655 179.569 . . . . . . . . 1 1 . 1 . 014 nuclear build core ' A' A ' 6' ' ' TRP . . . . . 0.624 ' CE3' ' HB3' ' A' ' 7' ' ' TRP . 11.4 p-90 -121.5 23.04 10.49 Favored 'General case' 0 N--CA 1.476 0.874 0 N-CA-C 113.482 0.919 . . . . 0.0 113.482 179.998 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 7' ' ' TRP . . . . . 0.999 ' NE1' ' HA ' ' A' ' 4' ' ' PHE . 2.7 p-90 -175.06 -26.39 0.01 OUTLIER 'General case' 0 N--CA 1.477 0.912 0 N-CA-C 112.572 0.582 . . . . 0.0 112.572 -179.338 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 8' ' ' TRP . . . . . 0.997 ' HB3' ' HB3' ' A' ' 4' ' ' PHE . 0.0 OUTLIER -48.02 -15.15 0.06 Allowed 'General case' 0 C--N 1.317 -0.815 0 CA-C-O 121.791 0.805 . . . . 0.0 111.958 -179.448 . . . . . . . . 3 3 . 1 . 014 nuclear build core ' A' A ' 9' ' ' ALA . . . . . 0.806 ' H ' ' HE3' ' A' ' 8' ' ' TRP . . . -107.9 -31.43 8.0 Favored 'General case' 0 N--CA 1.431 -1.379 0 CA-C-N 114.178 -1.373 . . . . 0.0 107.804 179.317 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 10' ' ' PHE . . . . . 0.619 ' HB3' ' O ' ' A' ' 7' ' ' TRP . 1.3 t80 -49.79 -24.52 2.43 Favored 'General case' 0 N--CA 1.453 -0.282 0 N-CA-C 105.597 -2.001 . . . . 0.0 105.597 174.693 . . . . . . . . 2 2 . 1 . 014 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.582 ' HG ' ' O ' ' A' ' 7' ' ' TRP . 0.3 OUTLIER . . . . . 0 N--CA 1.447 -0.591 0 CA-C-N 113.103 -1.862 . . . . 0.0 110.177 178.366 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 3' ' ' ARG . . . . . 0.483 ' HD2' ' N ' ' A' ' 3' ' ' ARG . 9.2 mpt_? . . . . . 0 N--CA 1.462 0.153 0 CA-C-O 120.747 0.308 . . . . 0.0 111.728 . . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 4' ' ' PHE . . . . . 0.851 ' HB3' ' HB3' ' A' ' 8' ' ' TRP . 15.3 m-30 -46.75 -27.65 1.26 Allowed 'General case' 0 C--N 1.323 -0.551 0 CA-C-O 121.207 0.527 . . . . 0.0 111.846 -179.353 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -54.12 -42.46 69.47 Favored 'General case' 0 C--N 1.311 -1.065 0 N-CA-C 112.54 0.57 . . . . 0.0 112.54 -179.262 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 6' ' ' TRP . . . . . 0.825 ' CE3' ' HB3' ' A' ' 7' ' ' TRP . 33.6 p-90 -85.35 15.68 4.22 Favored 'General case' 0 N--CA 1.463 0.205 0 N-CA-C 113.04 0.756 . . . . 0.0 113.04 -179.071 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 7' ' ' TRP . . . . . 0.873 ' HA ' ' HB3' ' A' ' 10' ' ' PHE . 31.2 p-90 -167.97 -43.1 0.02 OUTLIER 'General case' 0 N--CA 1.467 0.375 0 N-CA-C 115.012 1.486 . . . . 0.0 115.012 -179.004 . . . . . . . . 2 2 . 1 . 015 nuclear build core ' A' A ' 8' ' ' TRP . . . . . 0.851 ' HB3' ' HB3' ' A' ' 4' ' ' PHE . 0.3 OUTLIER -49.65 -33.85 16.68 Favored 'General case' 0 C--N 1.313 -0.992 0 N-CA-C 106.795 -1.557 . . . . 0.0 106.795 -179.959 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -75.32 -39.19 59.72 Favored 'General case' 0 N--CA 1.441 -0.877 0 CA-C-N 114.005 -1.452 . . . . 0.0 108.284 177.235 . . . . . . . . 1 1 . 1 . 015 nuclear build core ' A' A ' 10' ' ' PHE . . . . . 0.873 ' HB3' ' HA ' ' A' ' 7' ' ' TRP . 0.4 OUTLIER -49.09 -29.38 5.11 Favored 'General case' 0 N--CA 1.466 0.357 0 CA-C-N 114.517 -1.22 . . . . 0.0 109.276 177.271 . . . . . . . . 3 3 . 1 . 015 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.796 HD11 ' CZ3' ' A' ' 7' ' ' TRP . 16.7 mt . . . . . 0 C--N 1.332 -0.183 0 CA-C-N 115.556 -0.747 . . . . 0.0 111.772 179.643 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 3' ' ' ARG . . . . . . . . . . . . . 8.3 ptm180 . . . . . 0 C--O 1.226 -0.138 0 CA-C-O 121.128 0.49 . . . . 0.0 110.118 . . . . . . . . . 0 0 . 1 . 016 nuclear build core ' A' A ' 4' ' ' PHE . . . . . 0.808 ' HB3' ' HB3' ' A' ' 8' ' ' TRP . 15.5 m-30 -50.12 -27.69 6.12 Favored 'General case' 0 C--N 1.325 -0.487 0 CA-C-O 121.364 0.602 . . . . 0.0 111.4 179.442 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -54.1 -39.74 66.64 Favored 'General case' 0 C--N 1.31 -1.144 0 CA-C-N 115.878 -0.601 . . . . 0.0 112.471 -179.006 . . . . . . . . 1 1 . 1 . 016 nuclear build core ' A' A ' 6' ' ' TRP . . . . . 0.827 ' CE3' ' HB3' ' A' ' 7' ' ' TRP . 28.9 p-90 -88.64 16.22 6.98 Favored 'General case' 0 CA--C 1.532 0.252 0 N-CA-C 113.191 0.812 . . . . 0.0 113.191 -179.162 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 7' ' ' TRP . . . . . 0.912 ' HA ' ' HB3' ' A' ' 10' ' ' PHE . 31.6 p-90 -168.6 -39.76 0.02 OUTLIER 'General case' 0 N--CA 1.468 0.465 0 N-CA-C 114.621 1.341 . . . . 0.0 114.621 -179.077 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 8' ' ' TRP . . . . . 0.808 ' HB3' ' HB3' ' A' ' 4' ' ' PHE . 0.2 OUTLIER -53.64 -25.86 19.68 Favored 'General case' 0 C--N 1.31 -1.141 0 N-CA-C 106.846 -1.539 . . . . 0.0 106.846 179.696 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 9' ' ' ALA . . . . . 0.408 ' N ' ' C ' ' A' ' 7' ' ' TRP . . . -78.11 -38.1 44.79 Favored 'General case' 0 N--CA 1.438 -1.027 0 CA-C-N 114.003 -1.453 . . . . 0.0 107.612 176.485 . . . . . . . . 2 2 . 1 . 016 nuclear build core ' A' A ' 10' ' ' PHE . . . . . 0.912 ' HB3' ' HA ' ' A' ' 7' ' ' TRP . 0.1 OUTLIER -54.72 -41.56 70.46 Favored 'General case' 0 CA--C 1.535 0.391 0 CA-C-N 113.687 -1.597 . . . . 0.0 110.861 178.121 . . . . . . . . 3 3 . 1 . 016 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.644 HD23 ' CZ3' ' A' ' 7' ' ' TRP . 4.5 pp . . . . . 0 C--O 1.231 0.127 0 CA-C-N 116.572 -0.285 . . . . 0.0 111.747 -179.205 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 3' ' ' ARG . . . . . 0.586 ' HA ' ' HE1' ' A' ' 6' ' ' TRP . 67.2 mtp180 . . . . . 0 C--O 1.232 0.134 0 CA-C-O 120.91 0.386 . . . . 0.0 110.599 . . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 4' ' ' PHE . . . . . 0.702 ' N ' ' HD1' ' A' ' 4' ' ' PHE . 0.0 OUTLIER -176.14 -46.89 0.01 OUTLIER 'General case' 0 C--N 1.327 -0.411 0 CA-C-O 121.49 0.662 . . . . 0.0 111.181 179.931 . . . . . . . . 3 3 . 1 . 017 nuclear build core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -61.8 -34.43 75.9 Favored 'General case' 0 C--N 1.314 -0.961 0 CA-C-N 115.691 -0.686 . . . . 0.0 110.785 -179.391 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 6' ' ' TRP . . . . . 0.762 ' CE3' ' HB3' ' A' ' 7' ' ' TRP . 56.5 p-90 -85.14 7.9 20.1 Favored 'General case' 0 CA--C 1.533 0.309 0 N-CA-C 112.497 0.554 . . . . 0.0 112.497 -179.376 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 7' ' ' TRP . . . . . 0.762 ' HB3' ' CE3' ' A' ' 6' ' ' TRP . 3.3 p-90 -175.37 -39.08 0.01 OUTLIER 'General case' 0 N--CA 1.47 0.557 0 N-CA-C 115.267 1.58 . . . . 0.0 115.267 -178.973 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 8' ' ' TRP . . . . . 0.687 ' HB3' ' CA ' ' A' ' 4' ' ' PHE . 1.9 t-105 -49.15 -28.74 4.61 Favored 'General case' 0 C--N 1.314 -0.962 0 N-CA-C 107.854 -1.165 . . . . 0.0 107.854 -179.238 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -80.82 -37.52 29.95 Favored 'General case' 0 N--CA 1.446 -0.646 0 CA-C-N 114.535 -1.211 . . . . 0.0 108.343 176.334 . . . . . . . . 1 1 . 1 . 017 nuclear build core ' A' A ' 10' ' ' PHE . . . . . 0.699 ' HB3' ' O ' ' A' ' 7' ' ' TRP . 1.7 t80 -49.5 -50.52 41.23 Favored 'General case' 0 N--CA 1.468 0.445 0 CA-C-N 114.203 -1.362 . . . . 0.0 111.745 178.711 . . . . . . . . 2 2 . 1 . 017 nuclear build core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 3.7 pp . . . . . 0 CA--C 1.531 0.233 0 N-CA-C 113.197 0.814 . . . . 0.0 113.197 -178.413 . . . . . . . . 0 0 . 1 . 018 nuclear build core ' A' A ' 3' ' ' ARG . . . . . 0.572 ' HB3' ' CZ2' ' A' ' 6' ' ' TRP . 77.2 mtp180 . . . . . 0 CA--C 1.52 -0.206 0 CA-C-O 120.997 0.427 . . . . 0.0 111.069 . . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 4' ' ' PHE . . . . . 0.86 ' HB3' ' HB3' ' A' ' 8' ' ' TRP . 11.6 m-30 -43.95 -29.62 0.6 Allowed 'General case' 0 C--N 1.324 -0.541 0 CA-C-N 115.715 -0.675 . . . . 0.0 111.678 -179.52 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -54.02 -42.72 69.42 Favored 'General case' 0 C--N 1.31 -1.122 0 CA-C-N 116.001 -0.545 . . . . 0.0 112.215 -179.439 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 6' ' ' TRP . . . . . 0.848 ' CE3' ' HB3' ' A' ' 7' ' ' TRP . 30.0 p-90 -87.94 16.46 5.91 Favored 'General case' 0 CA--C 1.529 0.163 0 N-CA-C 113.048 0.759 . . . . 0.0 113.048 -179.327 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 7' ' ' TRP . . . . . 0.931 ' HA ' ' HB3' ' A' ' 10' ' ' PHE . 34.9 p-90 -168.29 -40.64 0.02 OUTLIER 'General case' 0 CA--C 1.515 -0.391 0 N-CA-C 114.943 1.461 . . . . 0.0 114.943 -178.787 . . . . . . . . 2 2 . 1 . 018 nuclear build core ' A' A ' 8' ' ' TRP . . . . . 0.86 ' HB3' ' HB3' ' A' ' 4' ' ' PHE . 0.4 OUTLIER -50.28 -30.01 10.94 Favored 'General case' 0 C--N 1.312 -1.045 0 N-CA-C 107.356 -1.349 . . . . 0.0 107.356 -179.696 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -77.98 -37.76 46.62 Favored 'General case' 0 N--CA 1.437 -1.084 0 CA-C-N 114.374 -1.285 . . . . 0.0 108.113 177.568 . . . . . . . . 1 1 . 1 . 018 nuclear build core ' A' A ' 10' ' ' PHE . . . . . 0.931 ' HB3' ' HA ' ' A' ' 7' ' ' TRP . 0.1 OUTLIER -51.28 -48.36 62.27 Favored 'General case' 0 CA--C 1.534 0.358 0 CA-C-N 114.128 -1.396 . . . . 0.0 110.511 178.064 . . . . . . . . 3 3 . 1 . 018 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.653 ' HG ' ' O ' ' A' ' 8' ' ' TRP . 4.6 pp . . . . . 0 C--N 1.332 -0.183 0 CA-C-N 116.302 -0.408 . . . . 0.0 111.644 -179.546 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 3' ' ' ARG . . . . . 0.559 ' HB3' ' CZ2' ' A' ' 6' ' ' TRP . 44.4 mtm-85 . . . . . 0 N--CA 1.455 -0.211 0 CA-C-O 120.769 0.319 . . . . 0.0 110.645 . . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 4' ' ' PHE . . . . . 0.659 ' HB2' ' HB3' ' A' ' 8' ' ' TRP . 0.0 OUTLIER -38.87 -29.88 0.04 OUTLIER 'General case' 0 C--N 1.329 -0.286 0 N-CA-C 113.061 0.763 . . . . 0.0 113.061 -179.697 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -60.42 -45.7 92.69 Favored 'General case' 0 C--N 1.318 -0.773 0 N-CA-C 112.239 0.459 . . . . 0.0 112.239 -178.616 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 6' ' ' TRP . . . . . 0.842 ' CE3' ' HB3' ' A' ' 7' ' ' TRP . 41.9 p-90 -80.98 14.47 2.23 Favored 'General case' 0 C--N 1.329 -0.309 0 N-CA-C 112.929 0.715 . . . . 0.0 112.929 -178.962 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 7' ' ' TRP . . . . . 0.842 ' HB3' ' CE3' ' A' ' 6' ' ' TRP . 21.0 p-90 -172.38 -38.53 0.02 OUTLIER 'General case' 0 N--CA 1.468 0.441 0 N-CA-C 116.055 1.872 . . . . 0.0 116.055 -178.869 . . . . . . . . 2 2 . 1 . 019 nuclear build core ' A' A ' 8' ' ' TRP . . . . . 0.659 ' HB3' ' HB2' ' A' ' 4' ' ' PHE . 0.0 OUTLIER -49.82 -30.87 10.56 Favored 'General case' 0 C--N 1.308 -1.212 0 N-CA-C 107.732 -1.21 . . . . 0.0 107.732 -178.978 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -77.28 -36.12 54.55 Favored 'General case' 0 N--CA 1.445 -0.678 0 CA-C-N 114.729 -1.123 . . . . 0.0 108.281 177.031 . . . . . . . . 1 1 . 1 . 019 nuclear build core ' A' A ' 10' ' ' PHE . . . . . 0.773 ' HB3' ' HA ' ' A' ' 7' ' ' TRP . 0.2 OUTLIER -50.89 -42.87 59.54 Favored 'General case' 0 CA--C 1.534 0.347 0 CA-C-N 114.38 -1.282 . . . . 0.0 110.61 178.272 . . . . . . . . 3 3 . 1 . 019 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.594 HD23 ' CZ3' ' A' ' 7' ' ' TRP . 4.4 pp . . . . . 0 CA--C 1.532 0.286 0 N-CA-C 113.055 0.761 . . . . 0.0 113.055 -178.837 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 3' ' ' ARG . . . . . 0.427 ' HD2' ' N ' ' A' ' 3' ' ' ARG . 8.7 mpt_? . . . . . 0 C--O 1.225 -0.196 0 CA-C-O 120.976 0.417 . . . . 0.0 110.798 . . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 4' ' ' PHE . . . . . 0.803 ' HB3' ' HB3' ' A' ' 8' ' ' TRP . 15.0 m-30 -48.38 -25.93 1.84 Allowed 'General case' 0 C--N 1.325 -0.491 0 CA-C-O 121.337 0.589 . . . . 0.0 111.477 -179.678 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -56.11 -42.67 77.18 Favored 'General case' 0 C--N 1.311 -1.087 0 CA-C-N 115.76 -0.654 . . . . 0.0 112.296 -179.455 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 6' ' ' TRP . . . . . 0.828 ' CE3' ' HB3' ' A' ' 7' ' ' TRP . 34.0 p-90 -84.44 13.54 5.36 Favored 'General case' 0 CA--C 1.529 0.157 0 N-CA-C 112.994 0.739 . . . . 0.0 112.994 -179.205 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 7' ' ' TRP . . . . . 0.954 ' HA ' ' HB3' ' A' ' 10' ' ' PHE . 28.8 p-90 -164.61 -45.35 0.03 OUTLIER 'General case' 0 CA--C 1.513 -0.458 0 N-CA-C 114.913 1.449 . . . . 0.0 114.913 -179.277 . . . . . . . . 2 2 . 1 . 020 nuclear build core ' A' A ' 8' ' ' TRP . . . . . 0.803 ' HB3' ' HB3' ' A' ' 4' ' ' PHE . 0.0 OUTLIER -50.4 -34.17 23.41 Favored 'General case' 0 C--N 1.312 -1.027 0 N-CA-C 106.843 -1.54 . . . . 0.0 106.843 179.599 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -75.61 -38.46 58.97 Favored 'General case' 0 N--CA 1.443 -0.788 0 CA-C-N 113.936 -1.484 . . . . 0.0 108.34 177.349 . . . . . . . . 1 1 . 1 . 020 nuclear build core ' A' A ' 10' ' ' PHE . . . . . 0.954 ' HB3' ' HA ' ' A' ' 7' ' ' TRP . 0.2 OUTLIER -51.4 -32.76 27.41 Favored 'General case' 0 N--CA 1.463 0.223 0 CA-C-N 114.395 -1.275 . . . . 0.0 109.328 177.466 . . . . . . . . 3 3 . 1 . 020 nuclear build core ' A' A ' 11' ' ' LEU . . . . . 0.693 HD11 ' CZ3' ' A' ' 7' ' ' TRP . 25.8 mt . . . . . 0 C--N 1.331 -0.233 0 CA-C-N 115.637 -0.71 . . . . 0.0 111.717 179.802 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 1' ' ' VAL . . . . . 0.929 HG23 ' HB2' ' A' ' 4' ' ' PHE . 13.0 p . . . . . 0 N--CA 1.486 1.325 0 CA-C-O 121.395 0.617 . . . . 0.0 110.895 . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 2' ' ' ARG . . . . . 0.643 ' HA ' ' HE ' ' A' ' 2' ' ' ARG . 3.2 mmp_? -62.87 -56.8 14.08 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.94 -0.573 . . . . 0.0 110.722 179.816 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 3' ' ' ARG . . . . . 0.775 ' HD2' ' H ' ' A' ' 3' ' ' ARG . 0.4 OUTLIER -88.25 -41.04 13.2 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.161 -0.472 . . . . 0.0 110.68 179.583 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 4' ' ' PHE . . . . . 0.929 ' HB2' HG23 ' A' ' 1' ' ' VAL . 17.0 m-30 -50.6 -25.84 4.64 Favored 'General case' 0 C--N 1.324 -0.515 0 CA-C-O 121.444 0.64 . . . . 0.0 111.252 179.851 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 5' ' ' ALA . . . . . 0.426 ' N ' HG22 ' A' ' 1' ' ' VAL . . . -55.62 -40.56 72.27 Favored 'General case' 0 C--N 1.312 -1.057 0 CA-C-N 115.742 -0.663 . . . . 0.0 112.434 -179.394 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 6' ' ' TRP . . . . . 0.84 ' CE3' ' HB3' ' A' ' 7' ' ' TRP . 31.8 p-90 -87.35 15.21 6.7 Favored 'General case' 0 CA--C 1.531 0.228 0 N-CA-C 113.146 0.795 . . . . 0.0 113.146 -179.013 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 7' ' ' TRP . . . . . 0.915 ' HA ' ' HB3' ' A' ' 10' ' ' PHE . 30.0 p-90 -167.86 -41.23 0.02 OUTLIER 'General case' 0 CA--C 1.513 -0.447 0 N-CA-C 114.644 1.35 . . . . 0.0 114.644 -179.085 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 8' ' ' TRP . . . . . 0.822 ' HB3' ' HB3' ' A' ' 4' ' ' PHE . 0.1 OUTLIER -52.05 -28.83 18.72 Favored 'General case' 0 C--N 1.312 -1.039 0 N-CA-C 106.611 -1.626 . . . . 0.0 106.611 179.737 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 9' ' ' ALA . . . . . 0.727 ' HA ' ' HG2' ' A' ' 12' ' ' ARG . . . -77.14 -38.21 52.47 Favored 'General case' 0 N--CA 1.438 -1.032 0 CA-C-N 113.88 -1.509 . . . . 0.0 107.93 177.129 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 10' ' ' PHE . . . . . 0.915 ' HB3' ' HA ' ' A' ' 7' ' ' TRP . 0.1 OUTLIER -52.03 -43.4 63.71 Favored 'General case' 0 CA--C 1.532 0.286 0 CA-C-N 114.052 -1.431 . . . . 0.0 110.286 177.964 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.756 HD12 ' N ' ' A' ' 12' ' ' ARG . 4.6 pp -75.27 -39.82 59.41 Favored 'General case' 0 CA--C 1.53 0.203 0 CA-C-N 116.345 -0.389 . . . . 0.0 111.945 -179.443 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 12' ' ' ARG . . . . . 0.756 ' N ' HD12 ' A' ' 11' ' ' LEU . 15.5 ptm180 -77.3 31.87 0.15 Allowed 'General case' 0 N--CA 1.463 0.178 0 CA-C-O 120.688 0.28 . . . . 0.0 111.365 -179.545 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 13' ' ' ARG . . . . . 0.436 HH11 ' HG3' ' A' ' 13' ' ' ARG . 7.5 ptm180 -68.88 -37.38 78.99 Favored 'General case' 0 C--O 1.249 1.075 0 CA-C-O 118.108 -0.949 . . . . 0.0 110.978 179.925 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 14' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.328 -0.327 1 O-C-N 112.962 -6.086 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 1' ' ' VAL . . . . . 0.662 ' CG2' ' HB2' ' A' ' 4' ' ' PHE . 34.5 m . . . . . 0 N--CA 1.486 1.357 0 CA-C-O 120.756 0.312 . . . . 0.0 111.191 . . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 19.6 ttm105 -73.43 -72.71 0.24 Allowed 'General case' 0 C--N 1.332 -0.193 0 CA-C-N 116.364 -0.38 . . . . 0.0 111.758 -179.36 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 3' ' ' ARG . . . . . 0.494 ' HD3' ' N ' ' A' ' 3' ' ' ARG . 1.0 OUTLIER -71.25 -52.79 17.02 Favored 'General case' 0 C--N 1.332 -0.195 0 CA-C-O 120.989 0.423 . . . . 0.0 111.399 -179.447 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 4' ' ' PHE . . . . . 0.889 ' HB3' ' HB3' ' A' ' 8' ' ' TRP . 13.9 m-30 -47.1 -28.42 1.75 Allowed 'General case' 0 C--N 1.323 -0.586 0 CA-C-O 121.268 0.556 . . . . 0.0 111.559 -179.316 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 5' ' ' ALA . . . . . 0.612 ' HB2' ' O ' ' A' ' 1' ' ' VAL . . . -53.18 -41.08 64.88 Favored 'General case' 0 C--N 1.311 -1.085 0 CA-C-N 115.99 -0.55 . . . . 0.0 112.451 -179.34 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 6' ' ' TRP . . . . . 0.849 ' CE3' ' HB3' ' A' ' 7' ' ' TRP . 28.5 p-90 -88.93 16.98 6.13 Favored 'General case' 0 CA--C 1.531 0.215 0 N-CA-C 113.145 0.795 . . . . 0.0 113.145 -179.088 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 7' ' ' TRP . . . . . 0.89 ' HA ' ' HB3' ' A' ' 10' ' ' PHE . 33.9 p-90 -169.31 -39.67 0.02 OUTLIER 'General case' 0 CA--C 1.515 -0.386 0 N-CA-C 114.907 1.447 . . . . 0.0 114.907 -178.896 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 8' ' ' TRP . . . . . 0.889 ' HB3' ' HB3' ' A' ' 4' ' ' PHE . 0.6 OUTLIER -50.93 -29.18 11.43 Favored 'General case' 0 C--N 1.311 -1.075 0 N-CA-C 107.368 -1.345 . . . . 0.0 107.368 -179.433 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 9' ' ' ALA . . . . . 0.493 ' HA ' ' CD ' ' A' ' 12' ' ' ARG . . . -78.59 -37.11 43.31 Favored 'General case' 0 N--CA 1.438 -1.062 0 CA-C-N 114.343 -1.299 . . . . 0.0 108.081 177.416 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 10' ' ' PHE . . . . . 0.89 ' HB3' ' HA ' ' A' ' 7' ' ' TRP . 0.1 OUTLIER -51.31 -44.13 61.87 Favored 'General case' 0 CA--C 1.533 0.321 0 CA-C-N 114.001 -1.454 . . . . 0.0 110.59 178.073 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.709 HD12 ' N ' ' A' ' 12' ' ' ARG . 4.6 pp -71.8 -34.01 69.02 Favored 'General case' 0 N--CA 1.464 0.261 0 N-CA-C 112.063 0.394 . . . . 0.0 112.063 -179.387 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 12' ' ' ARG . . . . . 0.709 ' N ' HD12 ' A' ' 11' ' ' LEU . 73.8 mtp180 -49.05 -37.73 21.77 Favored 'General case' 0 N--CA 1.463 0.222 0 CA-C-N 116.47 -0.332 . . . . 0.0 111.671 -178.959 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 13' ' ' ARG . . . . . 0.538 ' HG2' ' O ' ' A' ' 10' ' ' PHE . 37.7 ptt180 -52.55 -26.09 12.29 Favored 'General case' 0 C--O 1.249 1.064 0 CA-C-O 118.077 -0.964 . . . . 0.0 111.168 -179.297 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 14' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.328 -0.33 0 CA-C-N 119.381 0.991 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 1' ' ' VAL . . . . . 0.908 HG13 ' HB2' ' A' ' 4' ' ' PHE . 15.2 t . . . . . 0 N--CA 1.485 1.305 0 CA-C-O 121.095 0.474 . . . . 0.0 110.718 . . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 2' ' ' ARG . . . . . 0.464 ' N ' ' HD2' ' A' ' 2' ' ' ARG . 0.2 OUTLIER -60.19 -62.67 1.7 Allowed 'General case' 0 C--N 1.331 -0.205 0 CA-C-N 116.071 -0.513 . . . . 0.0 110.77 179.98 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 3' ' ' ARG . . . . . 0.578 ' HB3' ' CZ2' ' A' ' 6' ' ' TRP . 99.8 mtt180 -89.17 -41.2 12.39 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.171 -0.468 . . . . 0.0 110.967 179.637 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 4' ' ' PHE . . . . . 0.908 ' HB2' HG13 ' A' ' 1' ' ' VAL . 11.9 m-30 -45.81 -28.67 1.12 Allowed 'General case' 0 C--N 1.324 -0.516 0 CA-C-O 121.493 0.663 . . . . 0.0 111.168 -179.841 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 5' ' ' ALA . . . . . 0.566 ' N ' HG12 ' A' ' 1' ' ' VAL . . . -54.25 -42.11 69.53 Favored 'General case' 0 C--N 1.311 -1.094 0 CA-C-N 115.652 -0.704 . . . . 0.0 112.115 -179.548 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 6' ' ' TRP . . . . . 0.864 ' CE3' ' HB3' ' A' ' 7' ' ' TRP . 29.4 p-90 -89.12 16.49 7.1 Favored 'General case' 0 N--CA 1.463 0.215 0 N-CA-C 113.021 0.749 . . . . 0.0 113.021 -179.472 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 7' ' ' TRP . . . . . 0.91 ' HA ' ' HB3' ' A' ' 10' ' ' PHE . 34.6 p-90 -167.83 -40.1 0.02 OUTLIER 'General case' 0 CA--C 1.514 -0.438 0 N-CA-C 114.994 1.479 . . . . 0.0 114.994 -178.91 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 8' ' ' TRP . . . . . 0.87 ' HB3' ' HB3' ' A' ' 4' ' ' PHE . 0.4 OUTLIER -51.06 -29.09 11.93 Favored 'General case' 0 C--N 1.312 -1.046 0 N-CA-C 107.215 -1.402 . . . . 0.0 107.215 -179.848 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 9' ' ' ALA . . . . . 0.526 ' HA ' ' NE ' ' A' ' 12' ' ' ARG . . . -78.31 -38.12 43.09 Favored 'General case' 0 N--CA 1.437 -1.125 0 CA-C-N 114.117 -1.401 . . . . 0.0 108.047 177.305 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 10' ' ' PHE . . . . . 0.91 ' HB3' ' HA ' ' A' ' 7' ' ' TRP . 0.1 OUTLIER -50.78 -44.55 58.79 Favored 'General case' 0 N--CA 1.465 0.278 0 CA-C-N 114.157 -1.383 . . . . 0.0 110.537 178.017 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.69 HD12 ' N ' ' A' ' 12' ' ' ARG . 4.6 pp -71.04 -35.72 72.07 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-N 116.476 -0.329 . . . . 0.0 111.341 -179.7 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 12' ' ' ARG . . . . . 0.69 ' N ' HD12 ' A' ' 11' ' ' LEU . 73.5 mtm180 -50.38 -29.99 11.31 Favored 'General case' 0 CA--C 1.519 -0.232 0 CA-C-O 121.611 0.72 . . . . 0.0 109.069 179.117 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 50.2 ttp180 -58.8 91.19 0.01 OUTLIER 'General case' 0 C--O 1.249 1.076 0 CA-C-N 114.527 -1.215 . . . . 0.0 110.87 179.389 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 14' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.322 -0.601 1 O-C-N 115.824 -4.297 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 1' ' ' VAL . . . . . 0.923 HG23 ' HB2' ' A' ' 4' ' ' PHE . 14.7 p . . . . . 0 N--CA 1.484 1.271 0 CA-C-O 121.359 0.599 . . . . 0.0 110.732 . . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 2' ' ' ARG . . . . . 0.407 HH11 ' HG2' ' A' ' 2' ' ' ARG . 43.6 mmt-85 -60.5 -56.24 23.8 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.972 -0.558 . . . . 0.0 110.852 -179.981 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 3' ' ' ARG . . . . . 0.51 ' HD2' ' N ' ' A' ' 3' ' ' ARG . 0.4 OUTLIER -88.37 -44.34 10.85 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 116.225 -0.443 . . . . 0.0 110.815 179.652 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 4' ' ' PHE . . . . . 0.923 ' HB2' HG23 ' A' ' 1' ' ' VAL . 14.1 m-30 -47.69 -27.48 1.96 Allowed 'General case' 0 C--N 1.324 -0.517 0 CA-C-O 121.351 0.596 . . . . 0.0 111.497 -179.747 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 5' ' ' ALA . . . . . 0.464 ' N ' HG22 ' A' ' 1' ' ' VAL . . . -53.99 -41.4 67.89 Favored 'General case' 0 C--N 1.31 -1.118 0 CA-C-N 115.791 -0.64 . . . . 0.0 112.267 -179.284 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 6' ' ' TRP . . . . . 0.827 ' CE3' ' HB3' ' A' ' 7' ' ' TRP . 34.0 p-90 -87.37 16.69 5.08 Favored 'General case' 0 CA--C 1.53 0.2 0 N-CA-C 113.01 0.744 . . . . 0.0 113.01 -179.299 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 7' ' ' TRP . . . . . 0.866 ' CZ3' HD11 ' A' ' 11' ' ' LEU . 32.1 p-90 -170.17 -40.38 0.02 OUTLIER 'General case' 0 N--CA 1.466 0.365 0 N-CA-C 115.299 1.592 . . . . 0.0 115.299 -178.757 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 8' ' ' TRP . . . . . 0.887 ' HB3' ' HB3' ' A' ' 4' ' ' PHE . 0.6 OUTLIER -48.53 -34.35 11.2 Favored 'General case' 0 C--N 1.312 -1.044 0 N-CA-C 107.333 -1.358 . . . . 0.0 107.333 -179.236 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -73.57 -40.22 64.07 Favored 'General case' 0 N--CA 1.439 -1.009 0 CA-C-N 114.121 -1.4 . . . . 0.0 108.243 177.246 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 10' ' ' PHE . . . . . 0.72 ' HB3' ' HA ' ' A' ' 7' ' ' TRP . 0.7 OUTLIER -48.03 -36.65 13.27 Favored 'General case' 0 N--CA 1.466 0.351 0 CA-C-N 114.342 -1.299 . . . . 0.0 109.489 177.389 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.866 HD11 ' CZ3' ' A' ' 7' ' ' TRP . 21.7 mt -66.9 -49.44 65.58 Favored 'General case' 0 C--N 1.331 -0.207 0 CA-C-N 115.742 -0.663 . . . . 0.0 110.818 179.149 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 12' ' ' ARG . . . . . 0.615 ' HD3' ' CH2' ' A' ' 8' ' ' TRP . 67.6 mtm180 -49.93 -60.69 2.68 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.357 -0.838 . . . . 0.0 111.29 -178.865 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 13' ' ' ARG . . . . . 0.511 ' HD3' ' C ' ' A' ' 13' ' ' ARG . 0.0 OUTLIER -75.37 4.78 6.62 Favored 'General case' 0 C--O 1.249 1.036 0 CA-C-O 118.072 -0.966 . . . . 0.0 111.169 -179.623 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 14' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.328 -0.336 1 O-C-N 112.712 -6.243 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 1' ' ' VAL . . . . . 0.63 HG23 ' HB2' ' A' ' 4' ' ' PHE . 7.1 p . . . . . 0 N--CA 1.486 1.334 0 CA-C-O 121.028 0.442 . . . . 0.0 111.028 . . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 2' ' ' ARG . . . . . 0.463 ' HG2' HH11 ' A' ' 2' ' ' ARG . 64.7 mtt-85 -79.78 -124.25 0.01 OUTLIER 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 116.047 -0.524 . . . . 0.0 110.872 -179.816 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 3' ' ' ARG . . . . . 0.527 ' HB3' ' CZ2' ' A' ' 6' ' ' TRP . 50.7 mtt85 -53.23 -38.54 63.03 Favored 'General case' 0 CA--C 1.521 -0.153 0 CA-C-O 120.971 0.415 . . . . 0.0 110.645 179.908 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 4' ' ' PHE . . . . . 0.83 ' HB3' ' HB3' ' A' ' 8' ' ' TRP . 10.6 m-30 -45.0 -29.13 0.78 Allowed 'General case' 0 C--N 1.325 -0.485 0 CA-C-N 115.741 -0.663 . . . . 0.0 111.17 179.996 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 5' ' ' ALA . . . . . 0.591 ' HB2' HG13 ' A' ' 1' ' ' VAL . . . -53.59 -44.71 69.62 Favored 'General case' 0 C--N 1.31 -1.132 0 CA-C-N 115.67 -0.696 . . . . 0.0 112.152 -179.684 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 6' ' ' TRP . . . . . 0.864 ' CE3' ' HB3' ' A' ' 7' ' ' TRP . 30.3 p-90 -85.02 14.32 5.09 Favored 'General case' 0 CA--C 1.529 0.172 0 N-CA-C 112.863 0.69 . . . . 0.0 112.863 -179.272 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 7' ' ' TRP . . . . . 0.966 ' HA ' ' HB3' ' A' ' 10' ' ' PHE . 37.1 p-90 -163.83 -45.49 0.03 OUTLIER 'General case' 0 CA--C 1.516 -0.362 0 N-CA-C 114.921 1.452 . . . . 0.0 114.921 -179.154 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 8' ' ' TRP . . . . . 0.83 ' HB3' ' HB3' ' A' ' 4' ' ' PHE . 0.3 OUTLIER -50.23 -34.25 22.37 Favored 'General case' 0 C--N 1.312 -1.027 0 N-CA-C 106.926 -1.509 . . . . 0.0 106.926 179.59 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 9' ' ' ALA . . . . . 0.62 ' HA ' ' HG2' ' A' ' 12' ' ' ARG . . . -75.38 -39.13 59.53 Favored 'General case' 0 N--CA 1.442 -0.84 0 CA-C-N 114.005 -1.452 . . . . 0.0 108.345 177.207 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 10' ' ' PHE . . . . . 0.966 ' HB3' ' HA ' ' A' ' 7' ' ' TRP . 0.2 OUTLIER -50.32 -29.31 9.57 Favored 'General case' 0 N--CA 1.464 0.258 0 CA-C-N 114.461 -1.245 . . . . 0.0 109.196 177.247 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.743 HD11 ' CZ3' ' A' ' 7' ' ' TRP . 21.1 mt -81.03 -54.42 5.57 Favored 'General case' 0 C--N 1.331 -0.221 0 CA-C-N 115.448 -0.796 . . . . 0.0 111.986 179.663 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 12' ' ' ARG . . . . . 0.62 ' HG2' ' HA ' ' A' ' 9' ' ' ALA . 37.1 ptt85 -53.56 -42.99 68.1 Favored 'General case' 0 CA--C 1.529 0.138 0 CA-C-N 116.223 -0.444 . . . . 0.0 111.72 -178.291 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 15.5 ptp180 -61.09 -28.98 69.47 Favored 'General case' 0 C--O 1.25 1.087 0 CA-C-O 118.065 -0.969 . . . . 0.0 110.962 -179.84 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 14' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.327 -0.374 1 O-C-N 112.267 -6.52 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 1' ' ' VAL . . . . . 0.838 HG23 ' HB2' ' A' ' 4' ' ' PHE . 7.6 p . . . . . 0 N--CA 1.485 1.32 0 CA-C-O 120.899 0.38 . . . . 0.0 111.207 . . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 2' ' ' ARG . . . . . 0.645 ' HD2' ' H ' ' A' ' 2' ' ' ARG . 0.0 OUTLIER -134.48 -45.15 0.75 Allowed 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.036 -0.529 . . . . 0.0 110.056 179.526 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 3' ' ' ARG . . . . . 0.431 ' N ' ' HG2' ' A' ' 2' ' ' ARG . 16.1 ptm180 -102.89 -37.94 7.61 Favored 'General case' 0 C--O 1.222 -0.386 0 CA-C-N 116.107 -0.497 . . . . 0.0 110.5 179.104 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 4' ' ' PHE . . . . . 1.004 ' HB3' ' HB3' ' A' ' 8' ' ' TRP . 12.0 m-85 -51.51 -35.19 39.3 Favored 'General case' 0 CA--C 1.499 -1.019 0 CA-C-O 121.402 0.62 . . . . 0.0 109.939 -179.956 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -45.41 -17.97 0.03 OUTLIER 'General case' 0 C--N 1.301 -1.514 0 CA-C-N 114.579 -1.191 . . . . 0.0 113.756 179.357 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 6' ' ' TRP . . . . . 0.618 ' CE3' ' HB3' ' A' ' 7' ' ' TRP . 15.4 p-90 -114.52 21.07 14.87 Favored 'General case' 0 N--CA 1.475 0.798 0 N-CA-C 113.588 0.959 . . . . 0.0 113.588 -179.752 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 7' ' ' TRP . . . . . 0.969 ' NE1' ' HA ' ' A' ' 4' ' ' PHE . 1.9 p-90 -173.53 -27.01 0.01 OUTLIER 'General case' 0 N--CA 1.476 0.852 0 N-CA-C 112.958 0.725 . . . . 0.0 112.958 -179.371 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 8' ' ' TRP . . . . . 1.004 ' HB3' ' HB3' ' A' ' 4' ' ' PHE . 0.0 OUTLIER -49.11 -14.96 0.09 Allowed 'General case' 0 C--N 1.317 -0.821 0 CA-C-O 121.859 0.838 . . . . 0.0 111.775 -179.554 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 9' ' ' ALA . . . . . 0.844 ' HA ' ' HG2' ' A' ' 12' ' ' ARG . . . -108.45 -32.21 7.51 Favored 'General case' 0 N--CA 1.434 -1.272 0 CA-C-N 114.182 -1.372 . . . . 0.0 107.671 179.38 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 10' ' ' PHE . . . . . 0.601 ' HB3' ' HA ' ' A' ' 7' ' ' TRP . 2.5 t80 -53.54 -20.78 5.38 Favored 'General case' 0 CA--C 1.519 -0.234 0 N-CA-C 104.198 -2.519 . . . . 0.0 104.198 173.134 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.977 HD12 ' HA ' ' A' ' 8' ' ' TRP . 46.8 mt -94.13 -47.31 6.72 Favored 'General case' 0 N--CA 1.437 -1.115 0 CA-C-N 110.907 -2.86 . . . . 0.0 111.051 178.96 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 12' ' ' ARG . . . . . 0.844 ' HG2' ' HA ' ' A' ' 9' ' ' ALA . 8.9 ptm180 -64.93 -14.8 61.03 Favored 'General case' 0 N--CA 1.464 0.237 0 CA-C-N 115.868 -0.606 . . . . 0.0 112.173 -178.316 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 13' ' ' ARG . . . . . 0.412 ' HG2' ' O ' ' A' ' 10' ' ' PHE . 15.8 ptp180 -68.14 3.25 1.7 Allowed 'General case' 0 C--O 1.249 1.062 0 CA-C-O 118.13 -0.938 . . . . 0.0 111.03 -179.89 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 14' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.329 -0.318 0 O-C-N 120.662 -1.274 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 1' ' ' VAL . . . . . 0.971 HG23 ' HB2' ' A' ' 4' ' ' PHE . 14.7 p . . . . . 0 N--CA 1.485 1.315 0 CA-C-O 121.391 0.615 . . . . 0.0 110.717 . . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 2' ' ' ARG . . . . . 0.551 ' HD3' ' H ' ' A' ' 2' ' ' ARG . 0.2 OUTLIER -60.11 -55.68 30.91 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-N 116.04 -0.527 . . . . 0.0 110.361 179.856 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 3' ' ' ARG . . . . . 0.549 ' HB3' ' CZ2' ' A' ' 6' ' ' TRP . 78.9 mtp180 -88.59 -47.55 8.21 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.001 -0.545 . . . . 0.0 110.604 179.5 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 4' ' ' PHE . . . . . 0.971 ' HB2' HG23 ' A' ' 1' ' ' VAL . 8.8 m-30 -43.46 -31.36 0.68 Allowed 'General case' 0 C--N 1.325 -0.469 0 CA-C-N 115.672 -0.695 . . . . 0.0 111.564 -179.429 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 5' ' ' ALA . . . . . 0.51 ' N ' HG22 ' A' ' 1' ' ' VAL . . . -52.76 -43.37 65.74 Favored 'General case' 0 C--N 1.309 -1.193 0 CA-C-N 115.81 -0.632 . . . . 0.0 112.023 -179.387 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 6' ' ' TRP . . . . . 0.855 ' CE3' ' HB3' ' A' ' 7' ' ' TRP . 30.1 p-90 -87.64 15.96 6.21 Favored 'General case' 0 CA--C 1.53 0.211 0 N-CA-C 112.855 0.687 . . . . 0.0 112.855 -179.626 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 7' ' ' TRP . . . . . 0.855 ' HB3' ' CE3' ' A' ' 6' ' ' TRP . 36.4 p-90 -166.54 -42.74 0.02 OUTLIER 'General case' 0 CA--C 1.516 -0.358 0 N-CA-C 115.216 1.562 . . . . 0.0 115.216 -178.954 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 8' ' ' TRP . . . . . 0.872 ' HB3' ' HB3' ' A' ' 4' ' ' PHE . 0.6 OUTLIER -48.57 -34.44 11.48 Favored 'General case' 0 C--N 1.312 -1.037 0 N-CA-C 107.268 -1.382 . . . . 0.0 107.268 -179.698 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 9' ' ' ALA . . . . . 0.448 ' HA ' ' NE ' ' A' ' 12' ' ' ARG . . . -74.36 -41.04 61.69 Favored 'General case' 0 N--CA 1.438 -1.054 0 CA-C-N 114.087 -1.415 . . . . 0.0 108.226 177.202 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 10' ' ' PHE . . . . . 0.822 ' HB3' ' HA ' ' A' ' 7' ' ' TRP . 0.3 OUTLIER -46.36 -37.61 7.76 Favored 'General case' 0 N--CA 1.466 0.353 0 CA-C-N 114.584 -1.189 . . . . 0.0 109.597 177.48 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.847 HD11 ' CZ3' ' A' ' 7' ' ' TRP . 17.4 mt -67.31 -47.63 69.99 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 115.718 -0.673 . . . . 0.0 110.554 178.943 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 12' ' ' ARG . . . . . 0.586 ' HD3' ' CH2' ' A' ' 8' ' ' TRP . 66.3 mtm180 -50.01 -47.55 53.03 Favored 'General case' 0 C--N 1.331 -0.223 0 CA-C-N 115.366 -0.834 . . . . 0.0 110.89 -179.374 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 13' ' ' ARG . . . . . 0.419 ' HD3' ' O ' ' A' ' 9' ' ' ALA . 1.0 OUTLIER -56.03 -46.47 78.83 Favored 'General case' 0 C--O 1.248 1.023 0 CA-C-O 118.069 -0.967 . . . . 0.0 111.093 179.912 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 14' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.327 -0.391 0 O-C-N 120.79 -1.194 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 1' ' ' VAL . . . . . 0.999 HG13 ' HB2' ' A' ' 4' ' ' PHE . 18.9 t . . . . . 0 N--CA 1.484 1.271 0 CA-C-O 121.064 0.459 . . . . 0.0 110.668 . . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 2' ' ' ARG . . . . . 0.561 ' HG3' ' HG3' ' A' ' 3' ' ' ARG . 21.6 ptt-85 -65.95 -51.64 56.76 Favored 'General case' 0 C--N 1.331 -0.217 0 CA-C-N 116.317 -0.401 . . . . 0.0 110.574 179.943 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 3' ' ' ARG . . . . . 0.566 ' HA ' ' NE1' ' A' ' 6' ' ' TRP . 76.5 mtp180 -88.6 -50.25 6.39 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-O 121.127 0.489 . . . . 0.0 110.417 179.344 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 4' ' ' PHE . . . . . 0.999 ' HB2' HG13 ' A' ' 1' ' ' VAL . 10.1 m-30 -44.01 -31.38 0.9 Allowed 'General case' 0 CA--C 1.512 -0.513 0 CA-C-N 115.535 -0.757 . . . . 0.0 111.332 -179.754 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 5' ' ' ALA . . . . . 0.529 ' N ' HG12 ' A' ' 1' ' ' VAL . . . -52.8 -42.53 65.17 Favored 'General case' 0 C--N 1.308 -1.208 0 CA-C-N 115.689 -0.687 . . . . 0.0 112.158 -179.383 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 6' ' ' TRP . . . . . 0.858 ' CE3' ' HB3' ' A' ' 7' ' ' TRP . 29.9 p-90 -89.07 16.09 7.67 Favored 'General case' 0 N--CA 1.463 0.202 0 N-CA-C 112.861 0.689 . . . . 0.0 112.861 -179.572 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 7' ' ' TRP . . . . . 0.858 ' HB3' ' CE3' ' A' ' 6' ' ' TRP . 36.6 p-90 -166.67 -41.95 0.02 OUTLIER 'General case' 0 CA--C 1.515 -0.396 0 N-CA-C 115.098 1.518 . . . . 0.0 115.098 -178.966 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 8' ' ' TRP . . . . . 0.878 ' HB3' ' HB3' ' A' ' 4' ' ' PHE . 0.6 OUTLIER -49.22 -34.6 15.21 Favored 'General case' 0 C--N 1.312 -1.044 0 N-CA-C 107.233 -1.395 . . . . 0.0 107.233 -179.751 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 9' ' ' ALA . . . . . 0.439 ' HB1' HH12 ' A' ' 13' ' ' ARG . . . -74.34 -40.11 62.37 Favored 'General case' 0 N--CA 1.438 -1.035 0 CA-C-N 114.155 -1.384 . . . . 0.0 108.26 177.211 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 10' ' ' PHE . . . . . 0.798 ' HB3' ' HA ' ' A' ' 7' ' ' TRP . 0.5 OUTLIER -48.14 -35.36 11.41 Favored 'General case' 0 N--CA 1.465 0.301 0 CA-C-N 114.514 -1.221 . . . . 0.0 109.266 177.336 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.858 HD11 ' CZ3' ' A' ' 7' ' ' TRP . 21.0 mt -68.51 -49.69 57.75 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.632 -0.713 . . . . 0.0 110.492 178.965 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 12' ' ' ARG . . . . . 0.605 ' HD2' ' CH2' ' A' ' 8' ' ' TRP . 67.2 mtp180 -47.74 -41.83 24.01 Favored 'General case' 0 C--N 1.331 -0.222 0 CA-C-N 115.345 -0.843 . . . . 0.0 110.349 -179.854 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 13' ' ' ARG . . . . . 0.439 HH12 ' HB1' ' A' ' 9' ' ' ALA . 60.4 mtt85 -55.84 -59.95 4.15 Favored 'General case' 0 C--O 1.249 1.053 0 CA-C-N 115.051 -0.977 . . . . 0.0 111.144 179.644 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 14' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.328 -0.337 0 CA-C-N 119.182 0.901 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 1' ' ' VAL . . . . . 0.569 ' CG2' ' HB2' ' A' ' 4' ' ' PHE . 28.8 m . . . . . 0 N--CA 1.486 1.333 0 CA-C-O 120.57 0.224 . . . . 0.0 111.138 . . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 2' ' ' ARG . . . . . 0.471 ' HA ' ' NE ' ' A' ' 2' ' ' ARG . 3.8 mmp_? -69.9 -131.92 0.0 OUTLIER 'General case' 0 CA--C 1.529 0.172 0 N-CA-C 109.926 -0.398 . . . . 0.0 109.926 179.454 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 3' ' ' ARG . . . . . . . . . . . . . 22.8 ptt-85 -59.49 -34.89 73.15 Favored 'General case' 0 C--O 1.225 -0.23 0 CA-C-O 121.249 0.547 . . . . 0.0 109.87 179.0 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 4' ' ' PHE . . . . . 0.832 ' HB3' ' HB3' ' A' ' 8' ' ' TRP . 17.3 m-30 -52.16 -25.78 9.84 Favored 'General case' 0 C--N 1.323 -0.559 0 CA-C-O 121.382 0.611 . . . . 0.0 111.043 179.404 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -55.3 -40.85 71.58 Favored 'General case' 0 C--N 1.312 -1.062 0 CA-C-N 115.874 -0.603 . . . . 0.0 112.527 -179.232 . . . . . . . . 1 1 . 1 . 009 nuclear build full ' A' A ' 6' ' ' TRP . . . . . 0.838 ' CE3' ' HB3' ' A' ' 7' ' ' TRP . 30.1 p-90 -85.11 14.8 4.66 Favored 'General case' 0 CA--C 1.532 0.254 0 N-CA-C 113.035 0.754 . . . . 0.0 113.035 -179.075 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 7' ' ' TRP . . . . . 0.914 ' HA ' ' HB3' ' A' ' 10' ' ' PHE . 29.4 p-90 -167.68 -42.89 0.02 OUTLIER 'General case' 0 N--CA 1.467 0.398 0 N-CA-C 114.717 1.377 . . . . 0.0 114.717 -179.164 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 8' ' ' TRP . . . . . 0.832 ' HB3' ' HB3' ' A' ' 4' ' ' PHE . 0.1 OUTLIER -52.07 -27.87 15.44 Favored 'General case' 0 C--N 1.312 -1.055 0 N-CA-C 106.845 -1.539 . . . . 0.0 106.845 179.762 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 9' ' ' ALA . . . . . 0.742 ' HA ' ' HG2' ' A' ' 12' ' ' ARG . . . -78.61 -38.06 40.84 Favored 'General case' 0 N--CA 1.44 -0.944 0 CA-C-N 113.932 -1.486 . . . . 0.0 107.78 177.032 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 10' ' ' PHE . . . . . 0.914 ' HB3' ' HA ' ' A' ' 7' ' ' TRP . 0.1 OUTLIER -52.6 -42.29 64.42 Favored 'General case' 0 CA--C 1.533 0.3 0 CA-C-N 114.038 -1.437 . . . . 0.0 110.131 177.637 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.769 HD12 ' N ' ' A' ' 12' ' ' ARG . 4.5 pp -76.01 -38.59 57.13 Favored 'General case' 0 C--O 1.231 0.125 0 CA-C-N 116.473 -0.331 . . . . 0.0 111.812 -179.567 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 12' ' ' ARG . . . . . 0.769 ' N ' HD12 ' A' ' 11' ' ' LEU . 16.2 ptm180 -75.73 25.24 0.11 Allowed 'General case' 0 N--CA 1.462 0.171 0 CA-C-O 121.071 0.463 . . . . 0.0 110.387 179.688 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 13' ' ' ARG . . . . . 0.496 ' H ' ' C ' ' A' ' 11' ' ' LEU . 57.1 ttp180 -74.73 -77.93 0.11 Allowed 'General case' 0 C--O 1.249 1.074 0 CA-C-O 118.067 -0.968 . . . . 0.0 111.012 -179.972 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 14' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.327 -0.41 1 O-C-N 105.99 -10.444 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 1' ' ' VAL . . . . . 1.022 HG23 ' HB2' ' A' ' 4' ' ' PHE . 12.8 p . . . . . 0 N--CA 1.485 1.315 0 CA-C-O 121.313 0.578 . . . . 0.0 110.89 . . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 15.5 tpp85 -63.97 -51.41 64.46 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.229 -0.442 . . . . 0.0 110.518 179.933 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 3' ' ' ARG . . . . . 0.498 ' HD2' ' N ' ' A' ' 3' ' ' ARG . 0.3 OUTLIER -86.88 -47.73 8.77 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-O 121.006 0.431 . . . . 0.0 110.782 179.44 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 4' ' ' PHE . . . . . 1.022 ' HB2' HG23 ' A' ' 1' ' ' VAL . 13.8 m-30 -48.89 -25.64 2.02 Favored 'General case' 0 C--N 1.324 -0.532 0 CA-C-O 121.377 0.608 . . . . 0.0 111.224 -179.93 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 5' ' ' ALA . . . . . 0.458 ' HB2' ' O ' ' A' ' 1' ' ' VAL . . . -56.7 -41.98 78.31 Favored 'General case' 0 C--N 1.312 -1.036 0 CA-C-N 115.864 -0.607 . . . . 0.0 112.157 -179.68 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 6' ' ' TRP . . . . . 0.828 ' CE3' ' HB3' ' A' ' 7' ' ' TRP . 34.5 p-90 -84.97 14.3 5.07 Favored 'General case' 0 CA--C 1.53 0.177 0 N-CA-C 112.926 0.713 . . . . 0.0 112.926 -179.224 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 7' ' ' TRP . . . . . 0.912 ' HA ' ' HB3' ' A' ' 10' ' ' PHE . 30.0 p-90 -166.02 -44.49 0.03 OUTLIER 'General case' 0 CA--C 1.514 -0.416 0 N-CA-C 114.831 1.419 . . . . 0.0 114.831 -179.23 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 8' ' ' TRP . . . . . 0.811 ' HB3' ' HB3' ' A' ' 4' ' ' PHE . 0.0 OUTLIER -51.0 -32.99 22.93 Favored 'General case' 0 C--N 1.312 -1.042 0 N-CA-C 106.562 -1.644 . . . . 0.0 106.562 179.366 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 9' ' ' ALA . . . . . 0.632 ' HA ' ' HG2' ' A' ' 12' ' ' ARG . . . -75.69 -38.63 58.51 Favored 'General case' 0 N--CA 1.443 -0.801 0 CA-C-N 113.859 -1.518 . . . . 0.0 108.298 177.108 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 10' ' ' PHE . . . . . 0.912 ' HB3' ' HA ' ' A' ' 7' ' ' TRP . 0.2 OUTLIER -51.43 -31.36 22.73 Favored 'General case' 0 CA--C 1.532 0.259 0 CA-C-N 114.408 -1.269 . . . . 0.0 109.071 177.336 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.735 HD11 ' CZ3' ' A' ' 7' ' ' TRP . 22.1 mt -81.27 -55.03 4.99 Favored 'General case' 0 C--N 1.332 -0.17 0 CA-C-N 115.601 -0.727 . . . . 0.0 111.633 179.481 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 12' ' ' ARG . . . . . 0.632 ' HG2' ' HA ' ' A' ' 9' ' ' ALA . 16.1 ptm180 -52.02 -29.24 20.16 Favored 'General case' 0 N--CA 1.462 0.148 0 CA-C-O 120.995 0.426 . . . . 0.0 110.559 -179.243 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 77.6 ttt180 -53.19 -48.96 67.64 Favored 'General case' 0 C--O 1.249 1.065 0 CA-C-O 118.111 -0.947 . . . . 0.0 110.998 179.512 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 14' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.328 -0.354 0 O-C-N 121.001 -1.062 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 011 nuclear build full ' A' A ' 1' ' ' VAL . . . . . 0.939 HG23 ' HB2' ' A' ' 4' ' ' PHE . 14.9 p . . . . . 0 N--CA 1.485 1.313 0 CA-C-O 121.417 0.627 . . . . 0.0 110.727 . . . . . . . . . 1 1 . 1 . 011 nuclear build full ' A' A ' 2' ' ' ARG . . . . . 0.421 ' HB2' HH11 ' A' ' 3' ' ' ARG . 37.8 mmt180 -60.72 -56.19 24.18 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 115.952 -0.567 . . . . 0.0 110.68 179.973 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 3' ' ' ARG . . . . . 0.493 ' HD2' ' N ' ' A' ' 3' ' ' ARG . 9.4 mpt_? -86.28 -46.3 10.45 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 116.119 -0.491 . . . . 0.0 110.883 179.655 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 4' ' ' PHE . . . . . 0.939 ' HB2' HG23 ' A' ' 1' ' ' VAL . 17.6 m-30 -48.68 -25.53 1.83 Allowed 'General case' 0 C--N 1.324 -0.505 0 CA-C-O 121.279 0.562 . . . . 0.0 111.66 -179.751 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 5' ' ' ALA . . . . . 0.502 ' N ' HG22 ' A' ' 1' ' ' VAL . . . -56.31 -41.63 76.29 Favored 'General case' 0 C--N 1.311 -1.084 0 CA-C-N 115.945 -0.571 . . . . 0.0 112.4 -179.359 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 6' ' ' TRP . . . . . 0.832 ' CE3' ' HB3' ' A' ' 7' ' ' TRP . 32.6 p-90 -87.04 17.2 4.32 Favored 'General case' 0 CA--C 1.532 0.252 0 N-CA-C 113.159 0.8 . . . . 0.0 113.159 -179.002 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 7' ' ' TRP . . . . . 0.845 ' HA ' ' HB3' ' A' ' 10' ' ' PHE . 29.0 p-90 -171.29 -38.81 0.02 OUTLIER 'General case' 0 N--CA 1.468 0.426 0 N-CA-C 114.914 1.449 . . . . 0.0 114.914 -178.807 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 8' ' ' TRP . . . . . 0.834 ' HB3' ' HB3' ' A' ' 4' ' ' PHE . 0.1 OUTLIER -51.65 -28.32 14.16 Favored 'General case' 0 C--N 1.311 -1.089 0 N-CA-C 107.454 -1.313 . . . . 0.0 107.454 -179.303 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 9' ' ' ALA . . . . . 0.419 ' HA ' ' HG2' ' A' ' 12' ' ' ARG . . . -77.71 -38.2 47.84 Favored 'General case' 0 N--CA 1.437 -1.092 0 CA-C-N 114.216 -1.356 . . . . 0.0 107.802 176.911 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 10' ' ' PHE . . . . . 0.845 ' HB3' ' HA ' ' A' ' 7' ' ' TRP . 0.1 OUTLIER -50.03 -46.02 52.58 Favored 'General case' 0 N--CA 1.466 0.351 0 CA-C-N 114.115 -1.402 . . . . 0.0 110.345 177.927 . . . . . . . . 3 3 . 1 . 011 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.659 HD12 ' N ' ' A' ' 12' ' ' ARG . 4.6 pp -71.64 -34.64 69.95 Favored 'General case' 0 N--CA 1.462 0.144 0 CA-C-N 116.309 -0.405 . . . . 0.0 111.733 -179.585 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 12' ' ' ARG . . . . . 0.775 ' HD3' ' CZ3' ' A' ' 8' ' ' TRP . 32.2 mmm-85 -49.73 -45.68 49.56 Favored 'General case' 0 CA--C 1.518 -0.264 0 CA-C-O 121.332 0.587 . . . . 0.0 110.633 -179.705 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 13' ' ' ARG . . . . . 0.478 ' HG2' HH11 ' A' ' 13' ' ' ARG . 32.7 ttt-85 -54.29 -29.29 46.9 Favored 'General case' 0 C--O 1.249 1.03 0 CA-C-O 118.012 -0.994 . . . . 0.0 111.148 179.7 . . . . . . . . 2 2 . 1 . 011 nuclear build full ' A' A ' 14' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.328 -0.363 1 O-C-N 114.046 -5.409 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 1' ' ' VAL . . . . . 0.571 ' CG2' ' HB2' ' A' ' 4' ' ' PHE . 34.0 m . . . . . 0 N--CA 1.484 1.266 0 CA-C-O 120.721 0.296 . . . . 0.0 111.172 . . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 2' ' ' ARG . . . . . 0.428 ' HG2' HH11 ' A' ' 2' ' ' ARG . 45.1 mtp85 -61.84 -113.48 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 116.054 -0.521 . . . . 0.0 111.315 -179.678 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 3' ' ' ARG . . . . . 0.557 ' HD3' ' H ' ' A' ' 3' ' ' ARG . 0.0 OUTLIER -55.87 -39.02 70.92 Favored 'General case' 0 CA--C 1.529 0.135 0 CA-C-O 120.695 0.283 . . . . 0.0 111.504 -179.314 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 4' ' ' PHE . . . . . 0.831 ' HB3' ' HB3' ' A' ' 8' ' ' TRP . 16.8 m-30 -49.23 -24.14 1.65 Allowed 'General case' 0 C--N 1.324 -0.506 0 CA-C-O 121.18 0.514 . . . . 0.0 111.76 -179.797 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 5' ' ' ALA . . . . . 0.533 ' N ' HG23 ' A' ' 1' ' ' VAL . . . -57.47 -42.77 83.23 Favored 'General case' 0 C--N 1.312 -1.043 0 N-CA-C 112.392 0.516 . . . . 0.0 112.392 -179.248 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 6' ' ' TRP . . . . . 0.841 ' CE3' ' HB3' ' A' ' 7' ' ' TRP . 34.4 p-90 -84.24 15.12 3.74 Favored 'General case' 0 CA--C 1.532 0.261 0 N-CA-C 113.253 0.835 . . . . 0.0 113.253 -178.964 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 7' ' ' TRP . . . . . 0.907 ' HA ' ' HB3' ' A' ' 10' ' ' PHE . 27.3 p-90 -168.5 -40.51 0.02 OUTLIER 'General case' 0 N--CA 1.468 0.425 0 N-CA-C 114.864 1.431 . . . . 0.0 114.864 -178.943 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 8' ' ' TRP . . . . . 0.831 ' HB3' ' HB3' ' A' ' 4' ' ' PHE . 0.0 OUTLIER -52.34 -29.17 22.41 Favored 'General case' 0 C--N 1.311 -1.082 0 N-CA-C 106.735 -1.58 . . . . 0.0 106.735 179.899 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 9' ' ' ALA . . . . . 0.538 ' HA ' ' CG ' ' A' ' 12' ' ' ARG . . . -76.29 -37.33 57.63 Favored 'General case' 0 N--CA 1.438 -1.053 0 CA-C-N 114.036 -1.438 . . . . 0.0 107.937 177.025 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 10' ' ' PHE . . . . . 0.907 ' HB3' ' HA ' ' A' ' 7' ' ' TRP . 0.1 OUTLIER -53.6 -40.7 65.91 Favored 'General case' 0 CA--C 1.535 0.395 0 CA-C-N 113.981 -1.463 . . . . 0.0 110.838 178.094 . . . . . . . . 3 3 . 1 . 012 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.868 HD12 ' N ' ' A' ' 12' ' ' ARG . 4.6 pp -77.48 -45.48 25.46 Favored 'General case' 0 N--CA 1.462 0.17 0 N-CA-C 112.142 0.423 . . . . 0.0 112.142 -179.163 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 12' ' ' ARG . . . . . 0.868 ' N ' HD12 ' A' ' 11' ' ' LEU . 12.8 ptm180 -67.04 -10.85 54.3 Favored 'General case' 0 N--CA 1.447 -0.579 0 CA-C-O 120.821 0.343 . . . . 0.0 110.974 -179.802 . . . . . . . . 2 2 . 1 . 012 nuclear build full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 38.8 ttm180 -53.29 -17.79 2.01 Favored 'General case' 0 C--O 1.25 1.094 0 CA-C-O 118.095 -0.955 . . . . 0.0 111.121 179.979 . . . . . . . . 1 1 . 1 . 012 nuclear build full ' A' A ' 14' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.329 -0.299 1 O-C-N 58.287 -40.258 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 1' ' ' VAL . . . . . 0.585 HG21 ' CD1' ' A' ' 8' ' ' TRP . 33.7 m . . . . . 0 N--CA 1.485 1.311 0 CA-C-O 120.75 0.31 . . . . 0.0 111.137 . . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 10.7 tpt180 -60.77 -112.0 0.0 OUTLIER 'General case' 0 CA--C 1.534 0.339 0 CA-C-N 116.043 -0.526 . . . . 0.0 111.236 -179.481 . . . . . . . . 1 1 . 1 . 013 nuclear build full ' A' A ' 3' ' ' ARG . . . . . 0.406 ' HG2' HH11 ' A' ' 3' ' ' ARG . 4.4 ptp85 -59.18 -38.0 78.76 Favored 'General case' 0 C--N 1.332 -0.17 0 CA-C-O 120.798 0.332 . . . . 0.0 111.357 -179.537 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 4' ' ' PHE . . . . . 0.864 ' HB3' ' HB3' ' A' ' 8' ' ' TRP . 16.9 m-30 -48.31 -25.89 1.77 Allowed 'General case' 0 C--N 1.324 -0.52 0 CA-C-O 121.347 0.594 . . . . 0.0 111.636 -179.866 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 5' ' ' ALA . . . . . 0.563 ' N ' HG23 ' A' ' 1' ' ' VAL . . . -55.81 -39.63 71.59 Favored 'General case' 0 C--N 1.311 -1.082 0 CA-C-N 115.888 -0.596 . . . . 0.0 112.449 -179.239 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 6' ' ' TRP . . . . . 0.836 ' CE3' ' HB3' ' A' ' 7' ' ' TRP . 30.8 p-90 -88.99 16.63 6.72 Favored 'General case' 0 CA--C 1.533 0.289 0 N-CA-C 113.254 0.835 . . . . 0.0 113.254 -179.076 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 7' ' ' TRP . . . . . 0.905 ' HA ' ' HB3' ' A' ' 10' ' ' PHE . 30.2 p-90 -170.05 -38.48 0.02 OUTLIER 'General case' 0 N--CA 1.469 0.511 0 N-CA-C 114.721 1.378 . . . . 0.0 114.721 -178.886 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 8' ' ' TRP . . . . . 0.864 ' HB3' ' HB3' ' A' ' 4' ' ' PHE . 0.1 OUTLIER -52.58 -28.7 22.12 Favored 'General case' 0 C--N 1.312 -1.044 0 N-CA-C 106.692 -1.595 . . . . 0.0 106.692 179.911 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 9' ' ' ALA . . . . . 0.556 ' HA ' ' HD3' ' A' ' 12' ' ' ARG . . . -76.71 -35.99 57.5 Favored 'General case' 0 N--CA 1.437 -1.102 0 CA-C-N 113.96 -1.473 . . . . 0.0 108.048 177.174 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 10' ' ' PHE . . . . . 0.905 ' HB3' ' HA ' ' A' ' 7' ' ' TRP . 0.1 OUTLIER -55.01 -40.58 70.31 Favored 'General case' 0 CA--C 1.536 0.414 0 CA-C-N 114.048 -1.433 . . . . 0.0 111.205 178.304 . . . . . . . . 3 3 . 1 . 013 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.813 HD12 ' N ' ' A' ' 12' ' ' ARG . 4.6 pp -76.6 -43.35 38.98 Favored 'General case' 0 N--CA 1.463 0.196 0 N-CA-C 112.631 0.604 . . . . 0.0 112.631 -178.696 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 12' ' ' ARG . . . . . 0.813 ' N ' HD12 ' A' ' 11' ' ' LEU . 1.2 ptm85 -66.26 -42.39 88.6 Favored 'General case' 0 N--CA 1.45 -0.456 0 N-CA-C 112.206 0.447 . . . . 0.0 112.206 -178.989 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 13' ' ' ARG . . . . . 0.471 ' C ' ' HD2' ' A' ' 13' ' ' ARG . 7.4 ppt_? -62.21 -12.94 22.95 Favored 'General case' 0 C--O 1.249 1.068 0 CA-C-O 118.036 -0.983 . . . . 0.0 111.179 -179.683 . . . . . . . . 2 2 . 1 . 013 nuclear build full ' A' A ' 14' ' ' NH2 . . . . . 0.409 ' N ' ' HD2' ' A' ' 13' ' ' ARG . . . . . . . . 0 C--N 1.328 -0.359 1 O-C-N 114.98 -4.825 . . . . 0.0 . . . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 1' ' ' VAL . . . . . 1.068 HG23 ' HB2' ' A' ' 4' ' ' PHE . 14.9 p . . . . . 0 N--CA 1.485 1.307 0 CA-C-O 121.577 0.703 . . . . 0.0 110.762 . . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 78.4 ttt180 -60.14 -41.68 93.21 Favored 'General case' 0 C--N 1.328 -0.35 0 CA-C-N 115.726 -0.67 . . . . 0.0 111.304 -179.878 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 3' ' ' ARG . . . . . 0.8 ' HD2' ' H ' ' A' ' 3' ' ' ARG . 0.0 OUTLIER -106.01 -40.01 5.81 Favored 'General case' 0 C--O 1.223 -0.327 0 N-CA-C 112.272 0.471 . . . . 0.0 112.272 -179.187 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 4' ' ' PHE . . . . . 1.068 ' HB2' HG23 ' A' ' 1' ' ' VAL . 9.2 m-85 -49.09 -33.42 11.63 Favored 'General case' 0 CA--C 1.501 -0.926 0 CA-C-O 121.269 0.557 . . . . 0.0 110.832 -179.04 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 5' ' ' ALA . . . . . 0.446 ' N ' HG22 ' A' ' 1' ' ' VAL . . . -48.07 -11.97 0.03 OUTLIER 'General case' 0 C--N 1.303 -1.421 0 CA-C-N 114.981 -1.008 . . . . 0.0 113.655 179.569 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 6' ' ' TRP . . . . . 0.624 ' CE3' ' HB3' ' A' ' 7' ' ' TRP . 11.4 p-90 -121.5 23.04 10.49 Favored 'General case' 0 N--CA 1.476 0.874 0 N-CA-C 113.482 0.919 . . . . 0.0 113.482 179.998 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 7' ' ' TRP . . . . . 0.999 ' NE1' ' HA ' ' A' ' 4' ' ' PHE . 2.7 p-90 -175.06 -26.39 0.01 OUTLIER 'General case' 0 N--CA 1.477 0.912 0 N-CA-C 112.572 0.582 . . . . 0.0 112.572 -179.338 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 8' ' ' TRP . . . . . 0.997 ' HB3' ' HB3' ' A' ' 4' ' ' PHE . 0.0 OUTLIER -48.02 -15.15 0.06 Allowed 'General case' 0 C--N 1.317 -0.815 0 CA-C-O 121.791 0.805 . . . . 0.0 111.958 -179.448 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 9' ' ' ALA . . . . . 0.806 ' H ' ' HE3' ' A' ' 8' ' ' TRP . . . -107.9 -31.43 8.0 Favored 'General case' 0 N--CA 1.431 -1.379 0 CA-C-N 114.178 -1.373 . . . . 0.0 107.804 179.317 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 10' ' ' PHE . . . . . 0.619 ' HB3' ' O ' ' A' ' 7' ' ' TRP . 1.3 t80 -49.79 -24.52 2.43 Favored 'General case' 0 N--CA 1.453 -0.282 0 N-CA-C 105.597 -2.001 . . . . 0.0 105.597 174.693 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.582 ' HG ' ' O ' ' A' ' 7' ' ' TRP . 0.3 OUTLIER -95.49 -41.83 8.76 Favored 'General case' 0 N--CA 1.447 -0.591 0 CA-C-N 113.103 -1.862 . . . . 0.0 110.177 178.366 . . . . . . . . 3 3 . 1 . 014 nuclear build full ' A' A ' 12' ' ' ARG . . . . . 0.803 ' HG2' ' HA ' ' A' ' 9' ' ' ALA . 5.2 ptm180 -60.43 -13.98 16.53 Favored 'General case' 0 N--CA 1.464 0.234 0 CA-C-N 116.242 -0.436 . . . . 0.0 111.302 -179.065 . . . . . . . . 2 2 . 1 . 014 nuclear build full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 76.6 ttt180 -56.23 -35.46 67.38 Favored 'General case' 0 C--O 1.249 1.051 0 CA-C-O 118.083 -0.961 . . . . 0.0 110.801 179.654 . . . . . . . . 1 1 . 1 . 014 nuclear build full ' A' A ' 14' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.328 -0.327 1 O-C-N 109.938 -7.976 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 1' ' ' VAL . . . . . 0.582 ' CG1' ' HB2' ' A' ' 4' ' ' PHE . 11.7 p . . . . . 0 N--CA 1.485 1.289 0 CA-C-O 120.682 0.277 . . . . 0.0 110.961 . . . . . . . . . 1 1 . 1 . 015 nuclear build full ' A' A ' 2' ' ' ARG . . . . . 0.501 ' HA ' ' NE ' ' A' ' 2' ' ' ARG . 4.4 mmp_? -60.98 -115.54 0.0 OUTLIER 'General case' 0 CA--C 1.533 0.311 0 CA-C-N 116.182 -0.463 . . . . 0.0 112.014 -179.302 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 3' ' ' ARG . . . . . 0.569 ' HD2' ' H ' ' A' ' 3' ' ' ARG . 9.2 mpt_? -55.19 -43.49 74.43 Favored 'General case' 0 N--CA 1.462 0.153 0 CA-C-O 120.747 0.308 . . . . 0.0 111.728 -178.934 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 4' ' ' PHE . . . . . 0.851 ' HB3' ' HB3' ' A' ' 8' ' ' TRP . 15.3 m-30 -46.75 -27.65 1.26 Allowed 'General case' 0 C--N 1.323 -0.551 0 CA-C-O 121.207 0.527 . . . . 0.0 111.846 -179.353 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 5' ' ' ALA . . . . . 0.528 ' HB2' ' O ' ' A' ' 1' ' ' VAL . . . -54.12 -42.46 69.47 Favored 'General case' 0 C--N 1.311 -1.065 0 N-CA-C 112.54 0.57 . . . . 0.0 112.54 -179.262 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 6' ' ' TRP . . . . . 0.825 ' CE3' ' HB3' ' A' ' 7' ' ' TRP . 33.6 p-90 -85.35 15.68 4.22 Favored 'General case' 0 N--CA 1.463 0.205 0 N-CA-C 113.04 0.756 . . . . 0.0 113.04 -179.071 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 7' ' ' TRP . . . . . 0.873 ' HA ' ' HB3' ' A' ' 10' ' ' PHE . 31.2 p-90 -167.97 -43.1 0.02 OUTLIER 'General case' 0 N--CA 1.467 0.375 0 N-CA-C 115.012 1.486 . . . . 0.0 115.012 -179.004 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 8' ' ' TRP . . . . . 0.851 ' HB3' ' HB3' ' A' ' 4' ' ' PHE . 0.3 OUTLIER -49.65 -33.85 16.68 Favored 'General case' 0 C--N 1.313 -0.992 0 N-CA-C 106.795 -1.557 . . . . 0.0 106.795 -179.959 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 9' ' ' ALA . . . . . 0.643 ' HA ' ' HG2' ' A' ' 12' ' ' ARG . . . -75.32 -39.19 59.72 Favored 'General case' 0 N--CA 1.441 -0.877 0 CA-C-N 114.005 -1.452 . . . . 0.0 108.284 177.235 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 10' ' ' PHE . . . . . 0.873 ' HB3' ' HA ' ' A' ' 7' ' ' TRP . 0.4 OUTLIER -49.09 -29.38 5.11 Favored 'General case' 0 N--CA 1.466 0.357 0 CA-C-N 114.517 -1.22 . . . . 0.0 109.276 177.271 . . . . . . . . 3 3 . 1 . 015 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.796 HD11 ' CZ3' ' A' ' 7' ' ' TRP . 16.7 mt -81.4 -54.95 5.03 Favored 'General case' 0 C--N 1.332 -0.183 0 CA-C-N 115.556 -0.747 . . . . 0.0 111.772 179.643 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 12' ' ' ARG . . . . . 0.643 ' HG2' ' HA ' ' A' ' 9' ' ' ALA . 38.1 ptt85 -53.81 -41.5 67.4 Favored 'General case' 0 C--N 1.333 -0.13 0 CA-C-N 116.033 -0.53 . . . . 0.0 111.658 -178.436 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 13' ' ' ARG . . . . . 0.429 ' HG2' ' O ' ' A' ' 10' ' ' PHE . 38.1 ptt180 -59.06 -28.09 66.13 Favored 'General case' 0 C--O 1.249 1.029 0 CA-C-O 118.038 -0.982 . . . . 0.0 110.898 -179.669 . . . . . . . . 2 2 . 1 . 015 nuclear build full ' A' A ' 14' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.328 -0.344 1 O-C-N 106.127 -10.358 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 1' ' ' VAL . . . . . 0.586 HG21 ' HB2' ' A' ' 4' ' ' PHE . 19.5 m . . . . . 0 N--CA 1.486 1.332 0 CA-C-O 120.648 0.261 . . . . 0.0 111.19 . . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 43.4 mmm-85 -70.45 -128.65 0.0 OUTLIER 'General case' 0 C--N 1.331 -0.223 0 CA-C-N 116.437 -0.347 . . . . 0.0 110.07 179.711 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 3' ' ' ARG . . . . . . . . . . . . . 8.3 ptm180 -60.08 -36.51 77.55 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-O 121.128 0.49 . . . . 0.0 110.118 179.23 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 4' ' ' PHE . . . . . 0.808 ' HB3' ' HB3' ' A' ' 8' ' ' TRP . 15.5 m-30 -50.12 -27.69 6.12 Favored 'General case' 0 C--N 1.325 -0.487 0 CA-C-O 121.364 0.602 . . . . 0.0 111.4 179.442 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -54.1 -39.74 66.64 Favored 'General case' 0 C--N 1.31 -1.144 0 CA-C-N 115.878 -0.601 . . . . 0.0 112.471 -179.006 . . . . . . . . 1 1 . 1 . 016 nuclear build full ' A' A ' 6' ' ' TRP . . . . . 0.827 ' CE3' ' HB3' ' A' ' 7' ' ' TRP . 28.9 p-90 -88.64 16.22 6.98 Favored 'General case' 0 CA--C 1.532 0.252 0 N-CA-C 113.191 0.812 . . . . 0.0 113.191 -179.162 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 7' ' ' TRP . . . . . 0.912 ' HA ' ' HB3' ' A' ' 10' ' ' PHE . 31.6 p-90 -168.6 -39.76 0.02 OUTLIER 'General case' 0 N--CA 1.468 0.465 0 N-CA-C 114.621 1.341 . . . . 0.0 114.621 -179.077 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 8' ' ' TRP . . . . . 0.808 ' HB3' ' HB3' ' A' ' 4' ' ' PHE . 0.2 OUTLIER -53.64 -25.86 19.68 Favored 'General case' 0 C--N 1.31 -1.141 0 N-CA-C 106.846 -1.539 . . . . 0.0 106.846 179.696 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 9' ' ' ALA . . . . . 0.518 ' HA ' ' NE ' ' A' ' 12' ' ' ARG . . . -78.11 -38.1 44.79 Favored 'General case' 0 N--CA 1.438 -1.027 0 CA-C-N 114.003 -1.453 . . . . 0.0 107.612 176.485 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 10' ' ' PHE . . . . . 0.912 ' HB3' ' HA ' ' A' ' 7' ' ' TRP . 0.1 OUTLIER -54.72 -41.56 70.46 Favored 'General case' 0 CA--C 1.535 0.391 0 CA-C-N 113.687 -1.597 . . . . 0.0 110.861 178.121 . . . . . . . . 3 3 . 1 . 016 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.854 HD12 ' N ' ' A' ' 12' ' ' ARG . 4.5 pp -75.34 -40.55 58.16 Favored 'General case' 0 C--O 1.231 0.127 0 CA-C-N 116.572 -0.285 . . . . 0.0 111.747 -179.205 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 12' ' ' ARG . . . . . 0.854 ' N ' HD12 ' A' ' 11' ' ' LEU . 34.1 ptt85 -78.37 44.25 0.5 Allowed 'General case' 0 N--CA 1.444 -0.744 0 CA-C-O 120.831 0.348 . . . . 0.0 111.464 -179.462 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 13' ' ' ARG . . . . . 0.424 HH11 ' HG3' ' A' ' 13' ' ' ARG . 30.8 ptt85 -63.76 -47.58 80.41 Favored 'General case' 0 C--O 1.25 1.085 0 CA-C-O 118.0 -1.0 . . . . 0.0 111.035 179.885 . . . . . . . . 2 2 . 1 . 016 nuclear build full ' A' A ' 14' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.328 -0.355 0 O-C-N 116.383 -3.948 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 1' ' ' VAL . . . . . . . . . . . . . 12.7 m . . . . . 0 N--CA 1.485 1.299 0 CA-C-O 120.666 0.27 . . . . 0.0 110.966 . . . . . . . . . 0 0 . 1 . 017 nuclear build full ' A' A ' 2' ' ' ARG . . . . . 0.57 ' O ' ' HG3' ' A' ' 3' ' ' ARG . 39.3 ptt180 -87.21 22.95 1.95 Allowed 'General case' 0 C--N 1.327 -0.377 0 N-CA-C 109.844 -0.428 . . . . 0.0 109.844 178.981 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 3' ' ' ARG . . . . . 0.586 ' HA ' ' HE1' ' A' ' 6' ' ' TRP . 67.2 mtp180 -155.84 106.03 2.43 Favored 'General case' 0 C--O 1.232 0.134 0 CA-C-N 115.554 -0.748 . . . . 0.0 110.599 -179.749 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 4' ' ' PHE . . . . . 0.702 ' N ' ' HD1' ' A' ' 4' ' ' PHE . 0.0 OUTLIER -176.14 -46.89 0.01 OUTLIER 'General case' 0 C--N 1.327 -0.411 0 CA-C-O 121.49 0.662 . . . . 0.0 111.181 179.931 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -61.8 -34.43 75.9 Favored 'General case' 0 C--N 1.314 -0.961 0 CA-C-N 115.691 -0.686 . . . . 0.0 110.785 -179.391 . . . . . . . . 1 1 . 1 . 017 nuclear build full ' A' A ' 6' ' ' TRP . . . . . 0.762 ' CE3' ' HB3' ' A' ' 7' ' ' TRP . 56.5 p-90 -85.14 7.9 20.1 Favored 'General case' 0 CA--C 1.533 0.309 0 N-CA-C 112.497 0.554 . . . . 0.0 112.497 -179.376 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 7' ' ' TRP . . . . . 0.762 ' HB3' ' CE3' ' A' ' 6' ' ' TRP . 3.3 p-90 -175.37 -39.08 0.01 OUTLIER 'General case' 0 N--CA 1.47 0.557 0 N-CA-C 115.267 1.58 . . . . 0.0 115.267 -178.973 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 8' ' ' TRP . . . . . 0.687 ' HB3' ' CA ' ' A' ' 4' ' ' PHE . 1.9 t-105 -49.15 -28.74 4.61 Favored 'General case' 0 C--N 1.314 -0.962 0 N-CA-C 107.854 -1.165 . . . . 0.0 107.854 -179.238 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 9' ' ' ALA . . . . . 0.608 ' HA ' ' HG2' ' A' ' 12' ' ' ARG . . . -80.82 -37.52 29.95 Favored 'General case' 0 N--CA 1.446 -0.646 0 CA-C-N 114.535 -1.211 . . . . 0.0 108.343 176.334 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 10' ' ' PHE . . . . . 0.699 ' HB3' ' O ' ' A' ' 7' ' ' TRP . 1.7 t80 -49.5 -50.52 41.23 Favored 'General case' 0 N--CA 1.468 0.445 0 CA-C-N 114.203 -1.362 . . . . 0.0 111.745 178.711 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.866 HD12 ' N ' ' A' ' 12' ' ' ARG . 3.7 pp -78.26 -41.49 33.9 Favored 'General case' 0 CA--C 1.531 0.233 0 N-CA-C 113.197 0.814 . . . . 0.0 113.197 -178.413 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 12' ' ' ARG . . . . . 0.866 ' N ' HD12 ' A' ' 11' ' ' LEU . 38.9 ptt85 -61.03 -20.95 63.13 Favored 'General case' 0 N--CA 1.463 0.179 0 C-N-CA 120.849 -0.341 . . . . 0.0 111.014 -179.285 . . . . . . . . 2 2 . 1 . 017 nuclear build full ' A' A ' 13' ' ' ARG . . . . . 0.524 ' HD3' ' C ' ' A' ' 13' ' ' ARG . 0.0 OUTLIER -54.26 -49.32 69.8 Favored 'General case' 0 C--O 1.249 1.031 0 CA-C-O 118.078 -0.963 . . . . 0.0 110.373 179.605 . . . . . . . . 3 3 . 1 . 017 nuclear build full ' A' A ' 14' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.327 -0.378 0 CA-C-N 119.176 0.898 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 018 nuclear build full ' A' A ' 1' ' ' VAL . . . . . 0.607 HG23 ' N ' ' A' ' 5' ' ' ALA . 35.9 m . . . . . 0 N--CA 1.485 1.301 0 CA-C-O 120.757 0.313 . . . . 0.0 111.226 . . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 2' ' ' ARG . . . . . 0.42 ' HG2' ' N ' ' A' ' 3' ' ' ARG . 56.1 ttp180 -60.62 -113.41 0.0 OUTLIER 'General case' 0 CA--C 1.535 0.385 0 CA-C-N 115.933 -0.576 . . . . 0.0 111.203 -179.625 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 3' ' ' ARG . . . . . 0.572 ' HB3' ' CZ2' ' A' ' 6' ' ' TRP . 77.2 mtp180 -57.82 -42.79 85.04 Favored 'General case' 0 CA--C 1.52 -0.206 0 CA-C-O 120.997 0.427 . . . . 0.0 111.069 -179.744 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 4' ' ' PHE . . . . . 0.86 ' HB3' ' HB3' ' A' ' 8' ' ' TRP . 11.6 m-30 -43.95 -29.62 0.6 Allowed 'General case' 0 C--N 1.324 -0.541 0 CA-C-N 115.715 -0.675 . . . . 0.0 111.678 -179.52 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 5' ' ' ALA . . . . . 0.607 ' N ' HG23 ' A' ' 1' ' ' VAL . . . -54.02 -42.72 69.42 Favored 'General case' 0 C--N 1.31 -1.122 0 CA-C-N 116.001 -0.545 . . . . 0.0 112.215 -179.439 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 6' ' ' TRP . . . . . 0.848 ' CE3' ' HB3' ' A' ' 7' ' ' TRP . 30.0 p-90 -87.94 16.46 5.91 Favored 'General case' 0 CA--C 1.529 0.163 0 N-CA-C 113.048 0.759 . . . . 0.0 113.048 -179.327 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 7' ' ' TRP . . . . . 0.931 ' HA ' ' HB3' ' A' ' 10' ' ' PHE . 34.9 p-90 -168.29 -40.64 0.02 OUTLIER 'General case' 0 CA--C 1.515 -0.391 0 N-CA-C 114.943 1.461 . . . . 0.0 114.943 -178.787 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 8' ' ' TRP . . . . . 0.86 ' HB3' ' HB3' ' A' ' 4' ' ' PHE . 0.4 OUTLIER -50.28 -30.01 10.94 Favored 'General case' 0 C--N 1.312 -1.045 0 N-CA-C 107.356 -1.349 . . . . 0.0 107.356 -179.696 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -77.98 -37.76 46.62 Favored 'General case' 0 N--CA 1.437 -1.084 0 CA-C-N 114.374 -1.285 . . . . 0.0 108.113 177.568 . . . . . . . . 1 1 . 1 . 018 nuclear build full ' A' A ' 10' ' ' PHE . . . . . 0.931 ' HB3' ' HA ' ' A' ' 7' ' ' TRP . 0.1 OUTLIER -51.28 -48.36 62.27 Favored 'General case' 0 CA--C 1.534 0.358 0 CA-C-N 114.128 -1.396 . . . . 0.0 110.511 178.064 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.725 HD12 ' N ' ' A' ' 12' ' ' ARG . 4.6 pp -65.35 -36.08 82.93 Favored 'General case' 0 C--N 1.332 -0.183 0 CA-C-N 116.302 -0.408 . . . . 0.0 111.644 -179.546 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 12' ' ' ARG . . . . . 0.725 ' N ' HD12 ' A' ' 11' ' ' LEU . 11.3 mtp-105 -51.67 -50.68 59.93 Favored 'General case' 0 C--N 1.332 -0.153 0 CA-C-O 121.03 0.443 . . . . 0.0 110.429 -179.69 . . . . . . . . 2 2 . 1 . 018 nuclear build full ' A' A ' 13' ' ' ARG . . . . . 0.531 ' HD3' ' C ' ' A' ' 13' ' ' ARG . 0.0 OUTLIER -67.69 -47.72 68.61 Favored 'General case' 0 C--O 1.249 1.045 0 CA-C-O 118.082 -0.961 . . . . 0.0 110.521 179.553 . . . . . . . . 3 3 . 1 . 018 nuclear build full ' A' A ' 14' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.328 -0.34 0 CA-C-N 119.27 0.941 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 019 nuclear build full ' A' A ' 1' ' ' VAL . . . . . 0.565 HG22 ' H ' ' A' ' 3' ' ' ARG . 3.2 p . . . . . 0 N--CA 1.486 1.339 0 CA-C-O 121.15 0.5 . . . . 0.0 111.468 . . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 2' ' ' ARG . . . . . 0.648 ' HD2' ' H ' ' A' ' 2' ' ' ARG . 0.2 OUTLIER -136.45 32.39 2.81 Favored 'General case' 0 C--N 1.327 -0.402 0 CA-C-N 115.495 -0.775 . . . . 0.0 109.132 178.959 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 3' ' ' ARG . . . . . 0.565 ' H ' HG22 ' A' ' 1' ' ' VAL . 44.4 mtm-85 -124.91 -44.92 1.91 Allowed 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 114.901 -1.045 . . . . 0.0 110.645 -179.703 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 4' ' ' PHE . . . . . 0.659 ' HB2' ' HB3' ' A' ' 8' ' ' TRP . 0.0 OUTLIER -38.87 -29.88 0.04 OUTLIER 'General case' 0 C--N 1.329 -0.286 0 N-CA-C 113.061 0.763 . . . . 0.0 113.061 -179.697 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -60.42 -45.7 92.69 Favored 'General case' 0 C--N 1.318 -0.773 0 N-CA-C 112.239 0.459 . . . . 0.0 112.239 -178.616 . . . . . . . . 1 1 . 1 . 019 nuclear build full ' A' A ' 6' ' ' TRP . . . . . 0.842 ' CE3' ' HB3' ' A' ' 7' ' ' TRP . 41.9 p-90 -80.98 14.47 2.23 Favored 'General case' 0 C--N 1.329 -0.309 0 N-CA-C 112.929 0.715 . . . . 0.0 112.929 -178.962 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 7' ' ' TRP . . . . . 0.842 ' HB3' ' CE3' ' A' ' 6' ' ' TRP . 21.0 p-90 -172.38 -38.53 0.02 OUTLIER 'General case' 0 N--CA 1.468 0.441 0 N-CA-C 116.055 1.872 . . . . 0.0 116.055 -178.869 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 8' ' ' TRP . . . . . 0.659 ' HB3' ' HB2' ' A' ' 4' ' ' PHE . 0.0 OUTLIER -49.82 -30.87 10.56 Favored 'General case' 0 C--N 1.308 -1.212 0 N-CA-C 107.732 -1.21 . . . . 0.0 107.732 -178.978 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 9' ' ' ALA . . . . . 0.626 ' O ' ' HG2' ' A' ' 12' ' ' ARG . . . -77.28 -36.12 54.55 Favored 'General case' 0 N--CA 1.445 -0.678 0 CA-C-N 114.729 -1.123 . . . . 0.0 108.281 177.031 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 10' ' ' PHE . . . . . 0.773 ' HB3' ' HA ' ' A' ' 7' ' ' TRP . 0.2 OUTLIER -50.89 -42.87 59.54 Favored 'General case' 0 CA--C 1.534 0.347 0 CA-C-N 114.38 -1.282 . . . . 0.0 110.61 178.272 . . . . . . . . 3 3 . 1 . 019 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.857 HD12 ' N ' ' A' ' 12' ' ' ARG . 4.4 pp -77.38 -40.24 44.46 Favored 'General case' 0 CA--C 1.532 0.286 0 N-CA-C 113.055 0.761 . . . . 0.0 113.055 -178.837 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 12' ' ' ARG . . . . . 0.857 ' N ' HD12 ' A' ' 11' ' ' LEU . 15.3 ptm180 -59.31 -32.02 69.68 Favored 'General case' 0 C--N 1.332 -0.192 0 C-N-CA 121.053 -0.259 . . . . 0.0 111.532 -178.48 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 13' ' ' ARG . . . . . 0.445 ' HG3' ' O ' ' A' ' 9' ' ' ALA . 99.5 mtt180 -53.59 -28.21 30.95 Favored 'General case' 0 C--O 1.249 1.058 0 CA-C-O 118.064 -0.97 . . . . 0.0 110.925 179.859 . . . . . . . . 2 2 . 1 . 019 nuclear build full ' A' A ' 14' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.328 -0.348 0 O-C-N 120.024 -1.673 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 020 nuclear build full ' A' A ' 1' ' ' VAL . . . . . 0.968 HG23 ' HB2' ' A' ' 4' ' ' PHE . 12.2 p . . . . . 0 N--CA 1.484 1.269 0 CA-C-O 121.321 0.581 . . . . 0.0 110.805 . . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 2' ' ' ARG . . . . . 0.605 ' HD2' ' NH1' ' A' ' 3' ' ' ARG . 36.7 ttm180 -63.11 -52.56 62.11 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.329 179.85 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 3' ' ' ARG . . . . . 0.605 ' NH1' ' HD2' ' A' ' 2' ' ' ARG . 8.7 mpt_? -88.43 -46.26 9.29 Favored 'General case' 0 C--N 1.331 -0.206 0 CA-C-N 116.164 -0.471 . . . . 0.0 110.798 179.253 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 4' ' ' PHE . . . . . 0.968 ' HB2' HG23 ' A' ' 1' ' ' VAL . 15.0 m-30 -48.38 -25.93 1.84 Allowed 'General case' 0 C--N 1.325 -0.491 0 CA-C-O 121.337 0.589 . . . . 0.0 111.477 -179.678 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 5' ' ' ALA . . . . . 0.464 ' N ' HG22 ' A' ' 1' ' ' VAL . . . -56.11 -42.67 77.18 Favored 'General case' 0 C--N 1.311 -1.087 0 CA-C-N 115.76 -0.654 . . . . 0.0 112.296 -179.455 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 6' ' ' TRP . . . . . 0.828 ' CE3' ' HB3' ' A' ' 7' ' ' TRP . 34.0 p-90 -84.44 13.54 5.36 Favored 'General case' 0 CA--C 1.529 0.157 0 N-CA-C 112.994 0.739 . . . . 0.0 112.994 -179.205 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 7' ' ' TRP . . . . . 0.954 ' HA ' ' HB3' ' A' ' 10' ' ' PHE . 28.8 p-90 -164.61 -45.35 0.03 OUTLIER 'General case' 0 CA--C 1.513 -0.458 0 N-CA-C 114.913 1.449 . . . . 0.0 114.913 -179.277 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 8' ' ' TRP . . . . . 0.803 ' HB3' ' HB3' ' A' ' 4' ' ' PHE . 0.0 OUTLIER -50.4 -34.17 23.41 Favored 'General case' 0 C--N 1.312 -1.027 0 N-CA-C 106.843 -1.54 . . . . 0.0 106.843 179.599 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 9' ' ' ALA . . . . . 0.721 ' HA ' ' HG2' ' A' ' 12' ' ' ARG . . . -75.61 -38.46 58.97 Favored 'General case' 0 N--CA 1.443 -0.788 0 CA-C-N 113.936 -1.484 . . . . 0.0 108.34 177.349 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 10' ' ' PHE . . . . . 0.954 ' HB3' ' HA ' ' A' ' 7' ' ' TRP . 0.2 OUTLIER -51.4 -32.76 27.41 Favored 'General case' 0 N--CA 1.463 0.223 0 CA-C-N 114.395 -1.275 . . . . 0.0 109.328 177.466 . . . . . . . . 3 3 . 1 . 020 nuclear build full ' A' A ' 11' ' ' LEU . . . . . 0.693 HD11 ' CZ3' ' A' ' 7' ' ' TRP . 25.8 mt -79.67 -58.22 3.29 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.637 -0.71 . . . . 0.0 111.717 179.802 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 12' ' ' ARG . . . . . 0.721 ' HG2' ' HA ' ' A' ' 9' ' ' ALA . 16.4 ptm180 -51.26 -31.82 22.29 Favored 'General case' 0 N--CA 1.461 0.095 0 CA-C-O 121.2 0.524 . . . . 0.0 110.31 -179.48 . . . . . . . . 2 2 . 1 . 020 nuclear build full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 76.2 ttt180 -54.51 -54.93 34.59 Favored 'General case' 0 C--O 1.25 1.084 0 CA-C-O 118.102 -0.951 . . . . 0.0 111.06 179.484 . . . . . . . . 1 1 . 1 . 020 nuclear build full ' A' A ' 14' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.329 -0.318 0 O-C-N 120.441 -1.412 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 3' ' ' ARG . . . . . 0.431 ' HD2' ' N ' ' A' ' 3' ' ' ARG . 0.4 OUTLIER . . . . . 0 C--O 1.226 -0.144 0 CA-C-O 120.946 0.403 . . . . 0.0 110.68 . . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . 0.822 ' HB3' ' HB3' ' A' ' 8' ' ' TRP . 17.0 m-30 -50.6 -25.84 4.64 Favored 'General case' 0 C--N 1.324 -0.515 0 CA-C-O 121.444 0.64 . . . . 0.0 111.252 179.851 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -55.62 -40.56 72.27 Favored 'General case' 0 C--N 1.312 -1.057 0 CA-C-N 115.742 -0.663 . . . . 0.0 112.434 -179.394 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 6' ' ' TRP . . . . . 0.84 ' CE3' ' HB3' ' A' ' 7' ' ' TRP . 31.8 p-90 -87.35 15.21 6.7 Favored 'General case' 0 CA--C 1.531 0.228 0 N-CA-C 113.146 0.795 . . . . 0.0 113.146 -179.013 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 7' ' ' TRP . . . . . 0.915 ' HA ' ' HB3' ' A' ' 10' ' ' PHE . 30.0 p-90 -167.86 -41.23 0.02 OUTLIER 'General case' 0 CA--C 1.513 -0.447 0 N-CA-C 114.644 1.35 . . . . 0.0 114.644 -179.085 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 8' ' ' TRP . . . . . 0.822 ' HB3' ' HB3' ' A' ' 4' ' ' PHE . 0.1 OUTLIER -52.05 -28.83 18.72 Favored 'General case' 0 C--N 1.312 -1.039 0 N-CA-C 106.611 -1.626 . . . . 0.0 106.611 179.737 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 9' ' ' ALA . . . . . 0.401 ' N ' ' C ' ' A' ' 7' ' ' TRP . . . -77.14 -38.21 52.47 Favored 'General case' 0 N--CA 1.438 -1.032 0 CA-C-N 113.88 -1.509 . . . . 0.0 107.93 177.129 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . 0.915 ' HB3' ' HA ' ' A' ' 7' ' ' TRP . 0.1 OUTLIER -52.03 -43.4 63.71 Favored 'General case' 0 CA--C 1.532 0.286 0 CA-C-N 114.052 -1.431 . . . . 0.0 110.286 177.964 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.597 ' HG ' ' O ' ' A' ' 8' ' ' TRP . 4.6 pp . . . . . 0 CA--C 1.53 0.203 0 CA-C-N 116.345 -0.389 . . . . 0.0 111.945 -179.443 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 3' ' ' ARG . . . . . 0.494 ' HD3' ' N ' ' A' ' 3' ' ' ARG . 1.0 OUTLIER . . . . . 0 C--O 1.226 -0.168 0 CA-C-O 120.989 0.423 . . . . 0.0 111.399 . . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . 0.889 ' HB3' ' HB3' ' A' ' 8' ' ' TRP . 13.9 m-30 -47.1 -28.42 1.75 Allowed 'General case' 0 C--N 1.323 -0.586 0 CA-C-O 121.268 0.556 . . . . 0.0 111.559 -179.316 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -53.18 -41.08 64.88 Favored 'General case' 0 C--N 1.311 -1.085 0 CA-C-N 115.99 -0.55 . . . . 0.0 112.451 -179.34 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 6' ' ' TRP . . . . . 0.849 ' CE3' ' HB3' ' A' ' 7' ' ' TRP . 28.5 p-90 -88.93 16.98 6.13 Favored 'General case' 0 CA--C 1.531 0.215 0 N-CA-C 113.145 0.795 . . . . 0.0 113.145 -179.088 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 7' ' ' TRP . . . . . 0.89 ' HA ' ' HB3' ' A' ' 10' ' ' PHE . 33.9 p-90 -169.31 -39.67 0.02 OUTLIER 'General case' 0 CA--C 1.515 -0.386 0 N-CA-C 114.907 1.447 . . . . 0.0 114.907 -178.896 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 8' ' ' TRP . . . . . 0.889 ' HB3' ' HB3' ' A' ' 4' ' ' PHE . 0.6 OUTLIER -50.93 -29.18 11.43 Favored 'General case' 0 C--N 1.311 -1.075 0 N-CA-C 107.368 -1.345 . . . . 0.0 107.368 -179.433 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 9' ' ' ALA . . . . . 0.412 ' N ' ' C ' ' A' ' 7' ' ' TRP . . . -78.59 -37.11 43.31 Favored 'General case' 0 N--CA 1.438 -1.062 0 CA-C-N 114.343 -1.299 . . . . 0.0 108.081 177.416 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . 0.89 ' HB3' ' HA ' ' A' ' 7' ' ' TRP . 0.1 OUTLIER -51.31 -44.13 61.87 Favored 'General case' 0 CA--C 1.533 0.321 0 CA-C-N 114.001 -1.454 . . . . 0.0 110.59 178.073 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.63 ' HG ' ' O ' ' A' ' 8' ' ' TRP . 4.6 pp . . . . . 0 N--CA 1.464 0.261 0 N-CA-C 112.063 0.394 . . . . 0.0 112.063 -179.387 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 3' ' ' ARG . . . . . 0.578 ' HB3' ' CZ2' ' A' ' 6' ' ' TRP . 99.8 mtt180 . . . . . 0 CA--C 1.519 -0.228 0 CA-C-O 120.92 0.391 . . . . 0.0 110.967 . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . 0.87 ' HB3' ' HB3' ' A' ' 8' ' ' TRP . 11.9 m-30 -45.81 -28.67 1.12 Allowed 'General case' 0 C--N 1.324 -0.516 0 CA-C-O 121.493 0.663 . . . . 0.0 111.168 -179.841 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -54.25 -42.11 69.53 Favored 'General case' 0 C--N 1.311 -1.094 0 CA-C-N 115.652 -0.704 . . . . 0.0 112.115 -179.548 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 6' ' ' TRP . . . . . 0.864 ' CE3' ' HB3' ' A' ' 7' ' ' TRP . 29.4 p-90 -89.12 16.49 7.1 Favored 'General case' 0 N--CA 1.463 0.215 0 N-CA-C 113.021 0.749 . . . . 0.0 113.021 -179.472 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 7' ' ' TRP . . . . . 0.91 ' HA ' ' HB3' ' A' ' 10' ' ' PHE . 34.6 p-90 -167.83 -40.1 0.02 OUTLIER 'General case' 0 CA--C 1.514 -0.438 0 N-CA-C 114.994 1.479 . . . . 0.0 114.994 -178.91 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 8' ' ' TRP . . . . . 0.87 ' HB3' ' HB3' ' A' ' 4' ' ' PHE . 0.4 OUTLIER -51.06 -29.09 11.93 Favored 'General case' 0 C--N 1.312 -1.046 0 N-CA-C 107.215 -1.402 . . . . 0.0 107.215 -179.848 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -78.31 -38.12 43.09 Favored 'General case' 0 N--CA 1.437 -1.125 0 CA-C-N 114.117 -1.401 . . . . 0.0 108.047 177.305 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . 0.91 ' HB3' ' HA ' ' A' ' 7' ' ' TRP . 0.1 OUTLIER -50.78 -44.55 58.79 Favored 'General case' 0 N--CA 1.465 0.278 0 CA-C-N 114.157 -1.383 . . . . 0.0 110.537 178.017 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.622 ' HG ' ' O ' ' A' ' 8' ' ' TRP . 4.6 pp . . . . . 0 C--N 1.33 -0.24 0 CA-C-N 116.476 -0.329 . . . . 0.0 111.341 -179.7 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 3' ' ' ARG . . . . . 0.51 ' HD2' ' N ' ' A' ' 3' ' ' ARG . 0.4 OUTLIER . . . . . 0 C--O 1.225 -0.199 0 CA-C-O 121.014 0.435 . . . . 0.0 110.815 . . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . 0.887 ' HB3' ' HB3' ' A' ' 8' ' ' TRP . 14.1 m-30 -47.69 -27.48 1.96 Allowed 'General case' 0 C--N 1.324 -0.517 0 CA-C-O 121.351 0.596 . . . . 0.0 111.497 -179.747 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -53.99 -41.4 67.89 Favored 'General case' 0 C--N 1.31 -1.118 0 CA-C-N 115.791 -0.64 . . . . 0.0 112.267 -179.284 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 6' ' ' TRP . . . . . 0.827 ' CE3' ' HB3' ' A' ' 7' ' ' TRP . 34.0 p-90 -87.37 16.69 5.08 Favored 'General case' 0 CA--C 1.53 0.2 0 N-CA-C 113.01 0.744 . . . . 0.0 113.01 -179.299 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 7' ' ' TRP . . . . . 0.866 ' CZ3' HD11 ' A' ' 11' ' ' LEU . 32.1 p-90 -170.17 -40.38 0.02 OUTLIER 'General case' 0 N--CA 1.466 0.365 0 N-CA-C 115.299 1.592 . . . . 0.0 115.299 -178.757 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 8' ' ' TRP . . . . . 0.887 ' HB3' ' HB3' ' A' ' 4' ' ' PHE . 0.6 OUTLIER -48.53 -34.35 11.2 Favored 'General case' 0 C--N 1.312 -1.044 0 N-CA-C 107.333 -1.358 . . . . 0.0 107.333 -179.236 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -73.57 -40.22 64.07 Favored 'General case' 0 N--CA 1.439 -1.009 0 CA-C-N 114.121 -1.4 . . . . 0.0 108.243 177.246 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . 0.72 ' HB3' ' HA ' ' A' ' 7' ' ' TRP . 0.7 OUTLIER -48.03 -36.65 13.27 Favored 'General case' 0 N--CA 1.466 0.351 0 CA-C-N 114.342 -1.299 . . . . 0.0 109.489 177.389 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.866 HD11 ' CZ3' ' A' ' 7' ' ' TRP . 21.7 mt . . . . . 0 C--N 1.331 -0.207 0 CA-C-N 115.742 -0.663 . . . . 0.0 110.818 179.149 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 3' ' ' ARG . . . . . 0.527 ' HB3' ' CZ2' ' A' ' 6' ' ' TRP . 50.7 mtt85 . . . . . 0 CA--C 1.521 -0.153 0 CA-C-O 120.971 0.415 . . . . 0.0 110.645 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . 0.83 ' HB3' ' HB3' ' A' ' 8' ' ' TRP . 10.6 m-30 -45.0 -29.13 0.78 Allowed 'General case' 0 C--N 1.325 -0.485 0 CA-C-N 115.741 -0.663 . . . . 0.0 111.17 179.996 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -53.59 -44.71 69.62 Favored 'General case' 0 C--N 1.31 -1.132 0 CA-C-N 115.67 -0.696 . . . . 0.0 112.152 -179.684 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 6' ' ' TRP . . . . . 0.864 ' CE3' ' HB3' ' A' ' 7' ' ' TRP . 30.3 p-90 -85.02 14.32 5.09 Favored 'General case' 0 CA--C 1.529 0.172 0 N-CA-C 112.863 0.69 . . . . 0.0 112.863 -179.272 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 7' ' ' TRP . . . . . 0.966 ' HA ' ' HB3' ' A' ' 10' ' ' PHE . 37.1 p-90 -163.83 -45.49 0.03 OUTLIER 'General case' 0 CA--C 1.516 -0.362 0 N-CA-C 114.921 1.452 . . . . 0.0 114.921 -179.154 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 8' ' ' TRP . . . . . 0.83 ' HB3' ' HB3' ' A' ' 4' ' ' PHE . 0.3 OUTLIER -50.23 -34.25 22.37 Favored 'General case' 0 C--N 1.312 -1.027 0 N-CA-C 106.926 -1.509 . . . . 0.0 106.926 179.59 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -75.38 -39.13 59.53 Favored 'General case' 0 N--CA 1.442 -0.84 0 CA-C-N 114.005 -1.452 . . . . 0.0 108.345 177.207 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . 0.966 ' HB3' ' HA ' ' A' ' 7' ' ' TRP . 0.2 OUTLIER -50.32 -29.31 9.57 Favored 'General case' 0 N--CA 1.464 0.258 0 CA-C-N 114.461 -1.245 . . . . 0.0 109.196 177.247 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.743 HD11 ' CZ3' ' A' ' 7' ' ' TRP . 21.1 mt . . . . . 0 C--N 1.331 -0.221 0 CA-C-N 115.448 -0.796 . . . . 0.0 111.986 179.663 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 3' ' ' ARG . . . . . . . . . . . . . 16.1 ptm180 . . . . . 0 C--O 1.222 -0.386 0 CA-C-O 120.93 0.395 . . . . 0.0 110.5 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . 1.004 ' HB3' ' HB3' ' A' ' 8' ' ' TRP . 12.0 m-85 -51.51 -35.19 39.3 Favored 'General case' 0 CA--C 1.499 -1.019 0 CA-C-O 121.402 0.62 . . . . 0.0 109.939 -179.956 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -45.41 -17.97 0.03 OUTLIER 'General case' 0 C--N 1.301 -1.514 0 CA-C-N 114.579 -1.191 . . . . 0.0 113.756 179.357 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 6' ' ' TRP . . . . . 0.618 ' CE3' ' HB3' ' A' ' 7' ' ' TRP . 15.4 p-90 -114.52 21.07 14.87 Favored 'General case' 0 N--CA 1.475 0.798 0 N-CA-C 113.588 0.959 . . . . 0.0 113.588 -179.752 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 7' ' ' TRP . . . . . 0.969 ' NE1' ' HA ' ' A' ' 4' ' ' PHE . 1.9 p-90 -173.53 -27.01 0.01 OUTLIER 'General case' 0 N--CA 1.476 0.852 0 N-CA-C 112.958 0.725 . . . . 0.0 112.958 -179.371 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 8' ' ' TRP . . . . . 1.004 ' HB3' ' HB3' ' A' ' 4' ' ' PHE . 0.0 OUTLIER -49.11 -14.96 0.09 Allowed 'General case' 0 C--N 1.317 -0.821 0 CA-C-O 121.859 0.838 . . . . 0.0 111.775 -179.554 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 9' ' ' ALA . . . . . 0.833 ' H ' ' HE3' ' A' ' 8' ' ' TRP . . . -108.45 -32.21 7.51 Favored 'General case' 0 N--CA 1.434 -1.272 0 CA-C-N 114.182 -1.372 . . . . 0.0 107.671 179.38 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . 0.601 ' HB3' ' HA ' ' A' ' 7' ' ' TRP . 2.5 t80 -53.54 -20.78 5.38 Favored 'General case' 0 CA--C 1.519 -0.234 0 N-CA-C 104.198 -2.519 . . . . 0.0 104.198 173.134 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.977 HD12 ' HA ' ' A' ' 8' ' ' TRP . 46.8 mt . . . . . 0 N--CA 1.437 -1.115 0 CA-C-N 110.907 -2.86 . . . . 0.0 111.051 178.96 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 3' ' ' ARG . . . . . 0.549 ' HB3' ' CZ2' ' A' ' 6' ' ' TRP . 78.9 mtp180 . . . . . 0 CA--C 1.52 -0.202 0 CA-C-O 121.088 0.47 . . . . 0.0 110.604 . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . 0.872 ' HB3' ' HB3' ' A' ' 8' ' ' TRP . 8.8 m-30 -43.46 -31.36 0.68 Allowed 'General case' 0 C--N 1.325 -0.469 0 CA-C-N 115.672 -0.695 . . . . 0.0 111.564 -179.429 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -52.76 -43.37 65.74 Favored 'General case' 0 C--N 1.309 -1.193 0 CA-C-N 115.81 -0.632 . . . . 0.0 112.023 -179.387 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 6' ' ' TRP . . . . . 0.855 ' CE3' ' HB3' ' A' ' 7' ' ' TRP . 30.1 p-90 -87.64 15.96 6.21 Favored 'General case' 0 CA--C 1.53 0.211 0 N-CA-C 112.855 0.687 . . . . 0.0 112.855 -179.626 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 7' ' ' TRP . . . . . 0.855 ' HB3' ' CE3' ' A' ' 6' ' ' TRP . 36.4 p-90 -166.54 -42.74 0.02 OUTLIER 'General case' 0 CA--C 1.516 -0.358 0 N-CA-C 115.216 1.562 . . . . 0.0 115.216 -178.954 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 8' ' ' TRP . . . . . 0.872 ' HB3' ' HB3' ' A' ' 4' ' ' PHE . 0.6 OUTLIER -48.57 -34.44 11.48 Favored 'General case' 0 C--N 1.312 -1.037 0 N-CA-C 107.268 -1.382 . . . . 0.0 107.268 -179.698 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -74.36 -41.04 61.69 Favored 'General case' 0 N--CA 1.438 -1.054 0 CA-C-N 114.087 -1.415 . . . . 0.0 108.226 177.202 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . 0.822 ' HB3' ' HA ' ' A' ' 7' ' ' TRP . 0.3 OUTLIER -46.36 -37.61 7.76 Favored 'General case' 0 N--CA 1.466 0.353 0 CA-C-N 114.584 -1.189 . . . . 0.0 109.597 177.48 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.847 HD11 ' CZ3' ' A' ' 7' ' ' TRP . 17.4 mt . . . . . 0 C--N 1.329 -0.293 0 CA-C-N 115.718 -0.673 . . . . 0.0 110.554 178.943 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 3' ' ' ARG . . . . . 0.566 ' HA ' ' NE1' ' A' ' 6' ' ' TRP . 76.5 mtp180 . . . . . 0 CA--C 1.519 -0.231 0 CA-C-O 121.127 0.489 . . . . 0.0 110.417 . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . 0.878 ' HB3' ' HB3' ' A' ' 8' ' ' TRP . 10.1 m-30 -44.01 -31.38 0.9 Allowed 'General case' 0 CA--C 1.512 -0.513 0 CA-C-N 115.535 -0.757 . . . . 0.0 111.332 -179.754 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -52.8 -42.53 65.17 Favored 'General case' 0 C--N 1.308 -1.208 0 CA-C-N 115.689 -0.687 . . . . 0.0 112.158 -179.383 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 6' ' ' TRP . . . . . 0.858 ' CE3' ' HB3' ' A' ' 7' ' ' TRP . 29.9 p-90 -89.07 16.09 7.67 Favored 'General case' 0 N--CA 1.463 0.202 0 N-CA-C 112.861 0.689 . . . . 0.0 112.861 -179.572 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 7' ' ' TRP . . . . . 0.858 ' HB3' ' CE3' ' A' ' 6' ' ' TRP . 36.6 p-90 -166.67 -41.95 0.02 OUTLIER 'General case' 0 CA--C 1.515 -0.396 0 N-CA-C 115.098 1.518 . . . . 0.0 115.098 -178.966 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 8' ' ' TRP . . . . . 0.878 ' HB3' ' HB3' ' A' ' 4' ' ' PHE . 0.6 OUTLIER -49.22 -34.6 15.21 Favored 'General case' 0 C--N 1.312 -1.044 0 N-CA-C 107.233 -1.395 . . . . 0.0 107.233 -179.751 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -74.34 -40.11 62.37 Favored 'General case' 0 N--CA 1.438 -1.035 0 CA-C-N 114.155 -1.384 . . . . 0.0 108.26 177.211 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . 0.798 ' HB3' ' HA ' ' A' ' 7' ' ' TRP . 0.5 OUTLIER -48.14 -35.36 11.41 Favored 'General case' 0 N--CA 1.465 0.301 0 CA-C-N 114.514 -1.221 . . . . 0.0 109.266 177.336 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.858 HD11 ' CZ3' ' A' ' 7' ' ' TRP . 21.0 mt . . . . . 0 C--N 1.33 -0.258 0 CA-C-N 115.632 -0.713 . . . . 0.0 110.492 178.965 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 3' ' ' ARG . . . . . . . . . . . . . 22.8 ptt-85 . . . . . 0 C--O 1.225 -0.23 0 CA-C-O 121.249 0.547 . . . . 0.0 109.87 . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . 0.832 ' HB3' ' HB3' ' A' ' 8' ' ' TRP . 17.3 m-30 -52.16 -25.78 9.84 Favored 'General case' 0 C--N 1.323 -0.559 0 CA-C-O 121.382 0.611 . . . . 0.0 111.043 179.404 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -55.3 -40.85 71.58 Favored 'General case' 0 C--N 1.312 -1.062 0 CA-C-N 115.874 -0.603 . . . . 0.0 112.527 -179.232 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 6' ' ' TRP . . . . . 0.838 ' CE3' ' HB3' ' A' ' 7' ' ' TRP . 30.1 p-90 -85.11 14.8 4.66 Favored 'General case' 0 CA--C 1.532 0.254 0 N-CA-C 113.035 0.754 . . . . 0.0 113.035 -179.075 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 7' ' ' TRP . . . . . 0.914 ' HA ' ' HB3' ' A' ' 10' ' ' PHE . 29.4 p-90 -167.68 -42.89 0.02 OUTLIER 'General case' 0 N--CA 1.467 0.398 0 N-CA-C 114.717 1.377 . . . . 0.0 114.717 -179.164 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 8' ' ' TRP . . . . . 0.832 ' HB3' ' HB3' ' A' ' 4' ' ' PHE . 0.1 OUTLIER -52.07 -27.87 15.44 Favored 'General case' 0 C--N 1.312 -1.055 0 N-CA-C 106.845 -1.539 . . . . 0.0 106.845 179.762 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 9' ' ' ALA . . . . . 0.42 ' N ' ' C ' ' A' ' 7' ' ' TRP . . . -78.61 -38.06 40.84 Favored 'General case' 0 N--CA 1.44 -0.944 0 CA-C-N 113.932 -1.486 . . . . 0.0 107.78 177.032 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . 0.914 ' HB3' ' HA ' ' A' ' 7' ' ' TRP . 0.1 OUTLIER -52.6 -42.29 64.42 Favored 'General case' 0 CA--C 1.533 0.3 0 CA-C-N 114.038 -1.437 . . . . 0.0 110.131 177.637 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.567 ' HG ' ' O ' ' A' ' 8' ' ' TRP . 4.5 pp . . . . . 0 C--O 1.231 0.125 0 CA-C-N 116.473 -0.331 . . . . 0.0 111.812 -179.567 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 3' ' ' ARG . . . . . 0.498 ' HD2' ' N ' ' A' ' 3' ' ' ARG . 0.3 OUTLIER . . . . . 0 C--O 1.226 -0.177 0 CA-C-O 121.006 0.431 . . . . 0.0 110.782 . . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . 0.811 ' HB3' ' HB3' ' A' ' 8' ' ' TRP . 13.8 m-30 -48.89 -25.64 2.02 Favored 'General case' 0 C--N 1.324 -0.532 0 CA-C-O 121.377 0.608 . . . . 0.0 111.224 -179.93 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -56.7 -41.98 78.31 Favored 'General case' 0 C--N 1.312 -1.036 0 CA-C-N 115.864 -0.607 . . . . 0.0 112.157 -179.68 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 6' ' ' TRP . . . . . 0.828 ' CE3' ' HB3' ' A' ' 7' ' ' TRP . 34.5 p-90 -84.97 14.3 5.07 Favored 'General case' 0 CA--C 1.53 0.177 0 N-CA-C 112.926 0.713 . . . . 0.0 112.926 -179.224 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 7' ' ' TRP . . . . . 0.912 ' HA ' ' HB3' ' A' ' 10' ' ' PHE . 30.0 p-90 -166.02 -44.49 0.03 OUTLIER 'General case' 0 CA--C 1.514 -0.416 0 N-CA-C 114.831 1.419 . . . . 0.0 114.831 -179.23 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 8' ' ' TRP . . . . . 0.811 ' HB3' ' HB3' ' A' ' 4' ' ' PHE . 0.0 OUTLIER -51.0 -32.99 22.93 Favored 'General case' 0 C--N 1.312 -1.042 0 N-CA-C 106.562 -1.644 . . . . 0.0 106.562 179.366 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -75.69 -38.63 58.51 Favored 'General case' 0 N--CA 1.443 -0.801 0 CA-C-N 113.859 -1.518 . . . . 0.0 108.298 177.108 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . 0.912 ' HB3' ' HA ' ' A' ' 7' ' ' TRP . 0.2 OUTLIER -51.43 -31.36 22.73 Favored 'General case' 0 CA--C 1.532 0.259 0 CA-C-N 114.408 -1.269 . . . . 0.0 109.071 177.336 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.735 HD11 ' CZ3' ' A' ' 7' ' ' TRP . 22.1 mt . . . . . 0 C--N 1.332 -0.17 0 CA-C-N 115.601 -0.727 . . . . 0.0 111.633 179.481 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 3' ' ' ARG . . . . . 0.493 ' HD2' ' N ' ' A' ' 3' ' ' ARG . 9.4 mpt_? . . . . . 0 C--O 1.227 -0.129 0 CA-C-O 120.966 0.412 . . . . 0.0 110.883 . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . 0.834 ' HB3' ' HB3' ' A' ' 8' ' ' TRP . 17.6 m-30 -48.68 -25.53 1.83 Allowed 'General case' 0 C--N 1.324 -0.505 0 CA-C-O 121.279 0.562 . . . . 0.0 111.66 -179.751 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -56.31 -41.63 76.29 Favored 'General case' 0 C--N 1.311 -1.084 0 CA-C-N 115.945 -0.571 . . . . 0.0 112.4 -179.359 . . . . . . . . 1 1 . 1 . 011 nuclear nobuild core ' A' A ' 6' ' ' TRP . . . . . 0.832 ' CE3' ' HB3' ' A' ' 7' ' ' TRP . 32.6 p-90 -87.04 17.2 4.32 Favored 'General case' 0 CA--C 1.532 0.252 0 N-CA-C 113.159 0.8 . . . . 0.0 113.159 -179.002 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 7' ' ' TRP . . . . . 0.845 ' HA ' ' HB3' ' A' ' 10' ' ' PHE . 29.0 p-90 -171.29 -38.81 0.02 OUTLIER 'General case' 0 N--CA 1.468 0.426 0 N-CA-C 114.914 1.449 . . . . 0.0 114.914 -178.807 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 8' ' ' TRP . . . . . 0.834 ' HB3' ' HB3' ' A' ' 4' ' ' PHE . 0.1 OUTLIER -51.65 -28.32 14.16 Favored 'General case' 0 C--N 1.311 -1.089 0 N-CA-C 107.454 -1.313 . . . . 0.0 107.454 -179.303 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 9' ' ' ALA . . . . . 0.417 ' N ' ' C ' ' A' ' 7' ' ' TRP . . . -77.71 -38.2 47.84 Favored 'General case' 0 N--CA 1.437 -1.092 0 CA-C-N 114.216 -1.356 . . . . 0.0 107.802 176.911 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . 0.845 ' HB3' ' HA ' ' A' ' 7' ' ' TRP . 0.1 OUTLIER -50.03 -46.02 52.58 Favored 'General case' 0 N--CA 1.466 0.351 0 CA-C-N 114.115 -1.402 . . . . 0.0 110.345 177.927 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.647 ' HG ' ' O ' ' A' ' 8' ' ' TRP . 4.6 pp . . . . . 0 N--CA 1.462 0.144 0 CA-C-N 116.309 -0.405 . . . . 0.0 111.733 -179.585 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 3' ' ' ARG . . . . . 0.456 ' HD3' ' N ' ' A' ' 3' ' ' ARG . 0.0 OUTLIER . . . . . 0 CA--C 1.529 0.135 0 CA-C-O 120.695 0.283 . . . . 0.0 111.504 . . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . 0.831 ' HB3' ' HB3' ' A' ' 8' ' ' TRP . 16.8 m-30 -49.23 -24.14 1.65 Allowed 'General case' 0 C--N 1.324 -0.506 0 CA-C-O 121.18 0.514 . . . . 0.0 111.76 -179.797 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -57.47 -42.77 83.23 Favored 'General case' 0 C--N 1.312 -1.043 0 N-CA-C 112.392 0.516 . . . . 0.0 112.392 -179.248 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 6' ' ' TRP . . . . . 0.841 ' CE3' ' HB3' ' A' ' 7' ' ' TRP . 34.4 p-90 -84.24 15.12 3.74 Favored 'General case' 0 CA--C 1.532 0.261 0 N-CA-C 113.253 0.835 . . . . 0.0 113.253 -178.964 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 7' ' ' TRP . . . . . 0.907 ' HA ' ' HB3' ' A' ' 10' ' ' PHE . 27.3 p-90 -168.5 -40.51 0.02 OUTLIER 'General case' 0 N--CA 1.468 0.425 0 N-CA-C 114.864 1.431 . . . . 0.0 114.864 -178.943 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild core ' A' A ' 8' ' ' TRP . . . . . 0.831 ' HB3' ' HB3' ' A' ' 4' ' ' PHE . 0.0 OUTLIER -52.34 -29.17 22.41 Favored 'General case' 0 C--N 1.311 -1.082 0 N-CA-C 106.735 -1.58 . . . . 0.0 106.735 179.899 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -76.29 -37.33 57.63 Favored 'General case' 0 N--CA 1.438 -1.053 0 CA-C-N 114.036 -1.438 . . . . 0.0 107.937 177.025 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . 0.907 ' HB3' ' HA ' ' A' ' 7' ' ' TRP . 0.1 OUTLIER -53.6 -40.7 65.91 Favored 'General case' 0 CA--C 1.535 0.395 0 CA-C-N 113.981 -1.463 . . . . 0.0 110.838 178.094 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.579 ' HG ' ' O ' ' A' ' 8' ' ' TRP . 4.6 pp . . . . . 0 N--CA 1.462 0.17 0 N-CA-C 112.142 0.423 . . . . 0.0 112.142 -179.163 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 3' ' ' ARG . . . . . 0.406 ' HG2' HH11 ' A' ' 3' ' ' ARG . 4.4 ptp85 . . . . . 0 C--O 1.227 -0.093 0 CA-C-O 120.798 0.332 . . . . 0.0 111.357 . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . 0.864 ' HB3' ' HB3' ' A' ' 8' ' ' TRP . 16.9 m-30 -48.31 -25.89 1.77 Allowed 'General case' 0 C--N 1.324 -0.52 0 CA-C-O 121.347 0.594 . . . . 0.0 111.636 -179.866 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -55.81 -39.63 71.59 Favored 'General case' 0 C--N 1.311 -1.082 0 CA-C-N 115.888 -0.596 . . . . 0.0 112.449 -179.239 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild core ' A' A ' 6' ' ' TRP . . . . . 0.836 ' CE3' ' HB3' ' A' ' 7' ' ' TRP . 30.8 p-90 -88.99 16.63 6.72 Favored 'General case' 0 CA--C 1.533 0.289 0 N-CA-C 113.254 0.835 . . . . 0.0 113.254 -179.076 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 7' ' ' TRP . . . . . 0.905 ' HA ' ' HB3' ' A' ' 10' ' ' PHE . 30.2 p-90 -170.05 -38.48 0.02 OUTLIER 'General case' 0 N--CA 1.469 0.511 0 N-CA-C 114.721 1.378 . . . . 0.0 114.721 -178.886 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 8' ' ' TRP . . . . . 0.864 ' HB3' ' HB3' ' A' ' 4' ' ' PHE . 0.1 OUTLIER -52.58 -28.7 22.12 Favored 'General case' 0 C--N 1.312 -1.044 0 N-CA-C 106.692 -1.595 . . . . 0.0 106.692 179.911 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 9' ' ' ALA . . . . . 0.404 ' N ' ' C ' ' A' ' 7' ' ' TRP . . . -76.71 -35.99 57.5 Favored 'General case' 0 N--CA 1.437 -1.102 0 CA-C-N 113.96 -1.473 . . . . 0.0 108.048 177.174 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . 0.905 ' HB3' ' HA ' ' A' ' 7' ' ' TRP . 0.1 OUTLIER -55.01 -40.58 70.31 Favored 'General case' 0 CA--C 1.536 0.414 0 CA-C-N 114.048 -1.433 . . . . 0.0 111.205 178.304 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.607 ' HG ' ' O ' ' A' ' 8' ' ' TRP . 4.6 pp . . . . . 0 N--CA 1.463 0.196 0 N-CA-C 112.631 0.604 . . . . 0.0 112.631 -178.696 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 3' ' ' ARG . . . . . 0.488 ' HD2' ' N ' ' A' ' 3' ' ' ARG . 0.0 OUTLIER . . . . . 0 C--O 1.223 -0.327 0 N-CA-C 112.272 0.471 . . . . 0.0 112.272 . . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . 0.999 ' HA ' ' NE1' ' A' ' 7' ' ' TRP . 9.2 m-85 -49.09 -33.42 11.63 Favored 'General case' 0 CA--C 1.501 -0.926 0 CA-C-O 121.269 0.557 . . . . 0.0 110.832 -179.04 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -48.07 -11.97 0.03 OUTLIER 'General case' 0 C--N 1.303 -1.421 0 CA-C-N 114.981 -1.008 . . . . 0.0 113.655 179.569 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild core ' A' A ' 6' ' ' TRP . . . . . 0.624 ' CE3' ' HB3' ' A' ' 7' ' ' TRP . 11.4 p-90 -121.5 23.04 10.49 Favored 'General case' 0 N--CA 1.476 0.874 0 N-CA-C 113.482 0.919 . . . . 0.0 113.482 179.998 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 7' ' ' TRP . . . . . 0.999 ' NE1' ' HA ' ' A' ' 4' ' ' PHE . 2.7 p-90 -175.06 -26.39 0.01 OUTLIER 'General case' 0 N--CA 1.477 0.912 0 N-CA-C 112.572 0.582 . . . . 0.0 112.572 -179.338 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 8' ' ' TRP . . . . . 0.997 ' HB3' ' HB3' ' A' ' 4' ' ' PHE . 0.0 OUTLIER -48.02 -15.15 0.06 Allowed 'General case' 0 C--N 1.317 -0.815 0 CA-C-O 121.791 0.805 . . . . 0.0 111.958 -179.448 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild core ' A' A ' 9' ' ' ALA . . . . . 0.806 ' H ' ' HE3' ' A' ' 8' ' ' TRP . . . -107.9 -31.43 8.0 Favored 'General case' 0 N--CA 1.431 -1.379 0 CA-C-N 114.178 -1.373 . . . . 0.0 107.804 179.317 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . 0.619 ' HB3' ' O ' ' A' ' 7' ' ' TRP . 1.3 t80 -49.79 -24.52 2.43 Favored 'General case' 0 N--CA 1.453 -0.282 0 N-CA-C 105.597 -2.001 . . . . 0.0 105.597 174.693 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.582 ' HG ' ' O ' ' A' ' 7' ' ' TRP . 0.3 OUTLIER . . . . . 0 N--CA 1.447 -0.591 0 CA-C-N 113.103 -1.862 . . . . 0.0 110.177 178.366 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 3' ' ' ARG . . . . . 0.483 ' HD2' ' N ' ' A' ' 3' ' ' ARG . 9.2 mpt_? . . . . . 0 N--CA 1.462 0.153 0 CA-C-O 120.747 0.308 . . . . 0.0 111.728 . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . 0.851 ' HB3' ' HB3' ' A' ' 8' ' ' TRP . 15.3 m-30 -46.75 -27.65 1.26 Allowed 'General case' 0 C--N 1.323 -0.551 0 CA-C-O 121.207 0.527 . . . . 0.0 111.846 -179.353 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -54.12 -42.46 69.47 Favored 'General case' 0 C--N 1.311 -1.065 0 N-CA-C 112.54 0.57 . . . . 0.0 112.54 -179.262 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 6' ' ' TRP . . . . . 0.825 ' CE3' ' HB3' ' A' ' 7' ' ' TRP . 33.6 p-90 -85.35 15.68 4.22 Favored 'General case' 0 N--CA 1.463 0.205 0 N-CA-C 113.04 0.756 . . . . 0.0 113.04 -179.071 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 7' ' ' TRP . . . . . 0.873 ' HA ' ' HB3' ' A' ' 10' ' ' PHE . 31.2 p-90 -167.97 -43.1 0.02 OUTLIER 'General case' 0 N--CA 1.467 0.375 0 N-CA-C 115.012 1.486 . . . . 0.0 115.012 -179.004 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild core ' A' A ' 8' ' ' TRP . . . . . 0.851 ' HB3' ' HB3' ' A' ' 4' ' ' PHE . 0.3 OUTLIER -49.65 -33.85 16.68 Favored 'General case' 0 C--N 1.313 -0.992 0 N-CA-C 106.795 -1.557 . . . . 0.0 106.795 -179.959 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -75.32 -39.19 59.72 Favored 'General case' 0 N--CA 1.441 -0.877 0 CA-C-N 114.005 -1.452 . . . . 0.0 108.284 177.235 . . . . . . . . 1 1 . 1 . 015 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . 0.873 ' HB3' ' HA ' ' A' ' 7' ' ' TRP . 0.4 OUTLIER -49.09 -29.38 5.11 Favored 'General case' 0 N--CA 1.466 0.357 0 CA-C-N 114.517 -1.22 . . . . 0.0 109.276 177.271 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.796 HD11 ' CZ3' ' A' ' 7' ' ' TRP . 16.7 mt . . . . . 0 C--N 1.332 -0.183 0 CA-C-N 115.556 -0.747 . . . . 0.0 111.772 179.643 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 3' ' ' ARG . . . . . . . . . . . . . 8.3 ptm180 . . . . . 0 C--O 1.226 -0.138 0 CA-C-O 121.128 0.49 . . . . 0.0 110.118 . . . . . . . . . 0 0 . 1 . 016 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . 0.808 ' HB3' ' HB3' ' A' ' 8' ' ' TRP . 15.5 m-30 -50.12 -27.69 6.12 Favored 'General case' 0 C--N 1.325 -0.487 0 CA-C-O 121.364 0.602 . . . . 0.0 111.4 179.442 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -54.1 -39.74 66.64 Favored 'General case' 0 C--N 1.31 -1.144 0 CA-C-N 115.878 -0.601 . . . . 0.0 112.471 -179.006 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild core ' A' A ' 6' ' ' TRP . . . . . 0.827 ' CE3' ' HB3' ' A' ' 7' ' ' TRP . 28.9 p-90 -88.64 16.22 6.98 Favored 'General case' 0 CA--C 1.532 0.252 0 N-CA-C 113.191 0.812 . . . . 0.0 113.191 -179.162 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 7' ' ' TRP . . . . . 0.912 ' HA ' ' HB3' ' A' ' 10' ' ' PHE . 31.6 p-90 -168.6 -39.76 0.02 OUTLIER 'General case' 0 N--CA 1.468 0.465 0 N-CA-C 114.621 1.341 . . . . 0.0 114.621 -179.077 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 8' ' ' TRP . . . . . 0.808 ' HB3' ' HB3' ' A' ' 4' ' ' PHE . 0.2 OUTLIER -53.64 -25.86 19.68 Favored 'General case' 0 C--N 1.31 -1.141 0 N-CA-C 106.846 -1.539 . . . . 0.0 106.846 179.696 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 9' ' ' ALA . . . . . 0.408 ' N ' ' C ' ' A' ' 7' ' ' TRP . . . -78.11 -38.1 44.79 Favored 'General case' 0 N--CA 1.438 -1.027 0 CA-C-N 114.003 -1.453 . . . . 0.0 107.612 176.485 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . 0.912 ' HB3' ' HA ' ' A' ' 7' ' ' TRP . 0.1 OUTLIER -54.72 -41.56 70.46 Favored 'General case' 0 CA--C 1.535 0.391 0 CA-C-N 113.687 -1.597 . . . . 0.0 110.861 178.121 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.644 HD23 ' CZ3' ' A' ' 7' ' ' TRP . 4.5 pp . . . . . 0 C--O 1.231 0.127 0 CA-C-N 116.572 -0.285 . . . . 0.0 111.747 -179.205 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 3' ' ' ARG . . . . . 0.586 ' HA ' ' HE1' ' A' ' 6' ' ' TRP . 67.2 mtp180 . . . . . 0 C--O 1.232 0.134 0 CA-C-O 120.91 0.386 . . . . 0.0 110.599 . . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . 0.702 ' N ' ' HD1' ' A' ' 4' ' ' PHE . 0.0 OUTLIER -176.14 -46.89 0.01 OUTLIER 'General case' 0 C--N 1.327 -0.411 0 CA-C-O 121.49 0.662 . . . . 0.0 111.181 179.931 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -61.8 -34.43 75.9 Favored 'General case' 0 C--N 1.314 -0.961 0 CA-C-N 115.691 -0.686 . . . . 0.0 110.785 -179.391 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 6' ' ' TRP . . . . . 0.762 ' CE3' ' HB3' ' A' ' 7' ' ' TRP . 56.5 p-90 -85.14 7.9 20.1 Favored 'General case' 0 CA--C 1.533 0.309 0 N-CA-C 112.497 0.554 . . . . 0.0 112.497 -179.376 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 7' ' ' TRP . . . . . 0.762 ' HB3' ' CE3' ' A' ' 6' ' ' TRP . 3.3 p-90 -175.37 -39.08 0.01 OUTLIER 'General case' 0 N--CA 1.47 0.557 0 N-CA-C 115.267 1.58 . . . . 0.0 115.267 -178.973 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 8' ' ' TRP . . . . . 0.687 ' HB3' ' CA ' ' A' ' 4' ' ' PHE . 1.9 t-105 -49.15 -28.74 4.61 Favored 'General case' 0 C--N 1.314 -0.962 0 N-CA-C 107.854 -1.165 . . . . 0.0 107.854 -179.238 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -80.82 -37.52 29.95 Favored 'General case' 0 N--CA 1.446 -0.646 0 CA-C-N 114.535 -1.211 . . . . 0.0 108.343 176.334 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . 0.699 ' HB3' ' O ' ' A' ' 7' ' ' TRP . 1.7 t80 -49.5 -50.52 41.23 Favored 'General case' 0 N--CA 1.468 0.445 0 CA-C-N 114.203 -1.362 . . . . 0.0 111.745 178.711 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . . . . . . . . . 3.7 pp . . . . . 0 CA--C 1.531 0.233 0 N-CA-C 113.197 0.814 . . . . 0.0 113.197 -178.413 . . . . . . . . 0 0 . 1 . 018 nuclear nobuild core ' A' A ' 3' ' ' ARG . . . . . 0.572 ' HB3' ' CZ2' ' A' ' 6' ' ' TRP . 77.2 mtp180 . . . . . 0 CA--C 1.52 -0.206 0 CA-C-O 120.997 0.427 . . . . 0.0 111.069 . . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . 0.86 ' HB3' ' HB3' ' A' ' 8' ' ' TRP . 11.6 m-30 -43.95 -29.62 0.6 Allowed 'General case' 0 C--N 1.324 -0.541 0 CA-C-N 115.715 -0.675 . . . . 0.0 111.678 -179.52 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -54.02 -42.72 69.42 Favored 'General case' 0 C--N 1.31 -1.122 0 CA-C-N 116.001 -0.545 . . . . 0.0 112.215 -179.439 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 6' ' ' TRP . . . . . 0.848 ' CE3' ' HB3' ' A' ' 7' ' ' TRP . 30.0 p-90 -87.94 16.46 5.91 Favored 'General case' 0 CA--C 1.529 0.163 0 N-CA-C 113.048 0.759 . . . . 0.0 113.048 -179.327 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 7' ' ' TRP . . . . . 0.931 ' HA ' ' HB3' ' A' ' 10' ' ' PHE . 34.9 p-90 -168.29 -40.64 0.02 OUTLIER 'General case' 0 CA--C 1.515 -0.391 0 N-CA-C 114.943 1.461 . . . . 0.0 114.943 -178.787 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild core ' A' A ' 8' ' ' TRP . . . . . 0.86 ' HB3' ' HB3' ' A' ' 4' ' ' PHE . 0.4 OUTLIER -50.28 -30.01 10.94 Favored 'General case' 0 C--N 1.312 -1.045 0 N-CA-C 107.356 -1.349 . . . . 0.0 107.356 -179.696 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -77.98 -37.76 46.62 Favored 'General case' 0 N--CA 1.437 -1.084 0 CA-C-N 114.374 -1.285 . . . . 0.0 108.113 177.568 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . 0.931 ' HB3' ' HA ' ' A' ' 7' ' ' TRP . 0.1 OUTLIER -51.28 -48.36 62.27 Favored 'General case' 0 CA--C 1.534 0.358 0 CA-C-N 114.128 -1.396 . . . . 0.0 110.511 178.064 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.653 ' HG ' ' O ' ' A' ' 8' ' ' TRP . 4.6 pp . . . . . 0 C--N 1.332 -0.183 0 CA-C-N 116.302 -0.408 . . . . 0.0 111.644 -179.546 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 3' ' ' ARG . . . . . 0.559 ' HB3' ' CZ2' ' A' ' 6' ' ' TRP . 44.4 mtm-85 . . . . . 0 N--CA 1.455 -0.211 0 CA-C-O 120.769 0.319 . . . . 0.0 110.645 . . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . 0.659 ' HB2' ' HB3' ' A' ' 8' ' ' TRP . 0.0 OUTLIER -38.87 -29.88 0.04 OUTLIER 'General case' 0 C--N 1.329 -0.286 0 N-CA-C 113.061 0.763 . . . . 0.0 113.061 -179.697 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -60.42 -45.7 92.69 Favored 'General case' 0 C--N 1.318 -0.773 0 N-CA-C 112.239 0.459 . . . . 0.0 112.239 -178.616 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 6' ' ' TRP . . . . . 0.842 ' CE3' ' HB3' ' A' ' 7' ' ' TRP . 41.9 p-90 -80.98 14.47 2.23 Favored 'General case' 0 C--N 1.329 -0.309 0 N-CA-C 112.929 0.715 . . . . 0.0 112.929 -178.962 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 7' ' ' TRP . . . . . 0.842 ' HB3' ' CE3' ' A' ' 6' ' ' TRP . 21.0 p-90 -172.38 -38.53 0.02 OUTLIER 'General case' 0 N--CA 1.468 0.441 0 N-CA-C 116.055 1.872 . . . . 0.0 116.055 -178.869 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild core ' A' A ' 8' ' ' TRP . . . . . 0.659 ' HB3' ' HB2' ' A' ' 4' ' ' PHE . 0.0 OUTLIER -49.82 -30.87 10.56 Favored 'General case' 0 C--N 1.308 -1.212 0 N-CA-C 107.732 -1.21 . . . . 0.0 107.732 -178.978 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -77.28 -36.12 54.55 Favored 'General case' 0 N--CA 1.445 -0.678 0 CA-C-N 114.729 -1.123 . . . . 0.0 108.281 177.031 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . 0.773 ' HB3' ' HA ' ' A' ' 7' ' ' TRP . 0.2 OUTLIER -50.89 -42.87 59.54 Favored 'General case' 0 CA--C 1.534 0.347 0 CA-C-N 114.38 -1.282 . . . . 0.0 110.61 178.272 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.594 HD23 ' CZ3' ' A' ' 7' ' ' TRP . 4.4 pp . . . . . 0 CA--C 1.532 0.286 0 N-CA-C 113.055 0.761 . . . . 0.0 113.055 -178.837 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 3' ' ' ARG . . . . . 0.427 ' HD2' ' N ' ' A' ' 3' ' ' ARG . 8.7 mpt_? . . . . . 0 C--O 1.225 -0.196 0 CA-C-O 120.976 0.417 . . . . 0.0 110.798 . . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 4' ' ' PHE . . . . . 0.803 ' HB3' ' HB3' ' A' ' 8' ' ' TRP . 15.0 m-30 -48.38 -25.93 1.84 Allowed 'General case' 0 C--N 1.325 -0.491 0 CA-C-O 121.337 0.589 . . . . 0.0 111.477 -179.678 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -56.11 -42.67 77.18 Favored 'General case' 0 C--N 1.311 -1.087 0 CA-C-N 115.76 -0.654 . . . . 0.0 112.296 -179.455 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 6' ' ' TRP . . . . . 0.828 ' CE3' ' HB3' ' A' ' 7' ' ' TRP . 34.0 p-90 -84.44 13.54 5.36 Favored 'General case' 0 CA--C 1.529 0.157 0 N-CA-C 112.994 0.739 . . . . 0.0 112.994 -179.205 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 7' ' ' TRP . . . . . 0.954 ' HA ' ' HB3' ' A' ' 10' ' ' PHE . 28.8 p-90 -164.61 -45.35 0.03 OUTLIER 'General case' 0 CA--C 1.513 -0.458 0 N-CA-C 114.913 1.449 . . . . 0.0 114.913 -179.277 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild core ' A' A ' 8' ' ' TRP . . . . . 0.803 ' HB3' ' HB3' ' A' ' 4' ' ' PHE . 0.0 OUTLIER -50.4 -34.17 23.41 Favored 'General case' 0 C--N 1.312 -1.027 0 N-CA-C 106.843 -1.54 . . . . 0.0 106.843 179.599 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -75.61 -38.46 58.97 Favored 'General case' 0 N--CA 1.443 -0.788 0 CA-C-N 113.936 -1.484 . . . . 0.0 108.34 177.349 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild core ' A' A ' 10' ' ' PHE . . . . . 0.954 ' HB3' ' HA ' ' A' ' 7' ' ' TRP . 0.2 OUTLIER -51.4 -32.76 27.41 Favored 'General case' 0 N--CA 1.463 0.223 0 CA-C-N 114.395 -1.275 . . . . 0.0 109.328 177.466 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild core ' A' A ' 11' ' ' LEU . . . . . 0.693 HD11 ' CZ3' ' A' ' 7' ' ' TRP . 25.8 mt . . . . . 0 C--N 1.331 -0.233 0 CA-C-N 115.637 -0.71 . . . . 0.0 111.717 179.802 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' VAL . . . . . 0.929 HG23 ' HB2' ' A' ' 4' ' ' PHE . 13.0 p . . . . . 0 N--CA 1.486 1.325 0 CA-C-O 121.395 0.617 . . . . 0.0 110.895 . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' ARG . . . . . 0.643 ' HA ' ' HE ' ' A' ' 2' ' ' ARG . 3.2 mmp_? -62.87 -56.8 14.08 Favored 'General case' 0 C--N 1.33 -0.265 0 CA-C-N 115.94 -0.573 . . . . 0.0 110.722 179.816 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' ARG . . . . . 0.775 ' HD2' ' H ' ' A' ' 3' ' ' ARG . 0.4 OUTLIER -88.25 -41.04 13.2 Favored 'General case' 0 C--N 1.329 -0.299 0 CA-C-N 116.161 -0.472 . . . . 0.0 110.68 179.583 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . 0.929 ' HB2' HG23 ' A' ' 1' ' ' VAL . 17.0 m-30 -50.6 -25.84 4.64 Favored 'General case' 0 C--N 1.324 -0.515 0 CA-C-O 121.444 0.64 . . . . 0.0 111.252 179.851 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' ALA . . . . . 0.426 ' N ' HG22 ' A' ' 1' ' ' VAL . . . -55.62 -40.56 72.27 Favored 'General case' 0 C--N 1.312 -1.057 0 CA-C-N 115.742 -0.663 . . . . 0.0 112.434 -179.394 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' TRP . . . . . 0.84 ' CE3' ' HB3' ' A' ' 7' ' ' TRP . 31.8 p-90 -87.35 15.21 6.7 Favored 'General case' 0 CA--C 1.531 0.228 0 N-CA-C 113.146 0.795 . . . . 0.0 113.146 -179.013 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' TRP . . . . . 0.915 ' HA ' ' HB3' ' A' ' 10' ' ' PHE . 30.0 p-90 -167.86 -41.23 0.02 OUTLIER 'General case' 0 CA--C 1.513 -0.447 0 N-CA-C 114.644 1.35 . . . . 0.0 114.644 -179.085 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' TRP . . . . . 0.822 ' HB3' ' HB3' ' A' ' 4' ' ' PHE . 0.1 OUTLIER -52.05 -28.83 18.72 Favored 'General case' 0 C--N 1.312 -1.039 0 N-CA-C 106.611 -1.626 . . . . 0.0 106.611 179.737 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . 0.727 ' HA ' ' HG2' ' A' ' 12' ' ' ARG . . . -77.14 -38.21 52.47 Favored 'General case' 0 N--CA 1.438 -1.032 0 CA-C-N 113.88 -1.509 . . . . 0.0 107.93 177.129 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . 0.915 ' HB3' ' HA ' ' A' ' 7' ' ' TRP . 0.1 OUTLIER -52.03 -43.4 63.71 Favored 'General case' 0 CA--C 1.532 0.286 0 CA-C-N 114.052 -1.431 . . . . 0.0 110.286 177.964 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.756 HD12 ' N ' ' A' ' 12' ' ' ARG . 4.6 pp -75.27 -39.82 59.41 Favored 'General case' 0 CA--C 1.53 0.203 0 CA-C-N 116.345 -0.389 . . . . 0.0 111.945 -179.443 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 12' ' ' ARG . . . . . 0.756 ' N ' HD12 ' A' ' 11' ' ' LEU . 15.5 ptm180 -77.3 31.87 0.15 Allowed 'General case' 0 N--CA 1.463 0.178 0 CA-C-O 120.688 0.28 . . . . 0.0 111.365 -179.545 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 13' ' ' ARG . . . . . 0.436 HH11 ' HG3' ' A' ' 13' ' ' ARG . 7.5 ptm180 -68.88 -37.38 78.99 Favored 'General case' 0 C--O 1.249 1.075 0 CA-C-O 118.108 -0.949 . . . . 0.0 110.978 179.925 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 14' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.328 -0.327 1 O-C-N 112.962 -6.086 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 1' ' ' VAL . . . . . 0.662 ' CG2' ' HB2' ' A' ' 4' ' ' PHE . 34.5 m . . . . . 0 N--CA 1.486 1.357 0 CA-C-O 120.756 0.312 . . . . 0.0 111.191 . . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 19.6 ttm105 -73.43 -72.71 0.24 Allowed 'General case' 0 C--N 1.332 -0.193 0 CA-C-N 116.364 -0.38 . . . . 0.0 111.758 -179.36 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 3' ' ' ARG . . . . . 0.494 ' HD3' ' N ' ' A' ' 3' ' ' ARG . 1.0 OUTLIER -71.25 -52.79 17.02 Favored 'General case' 0 C--N 1.332 -0.195 0 CA-C-O 120.989 0.423 . . . . 0.0 111.399 -179.447 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . 0.889 ' HB3' ' HB3' ' A' ' 8' ' ' TRP . 13.9 m-30 -47.1 -28.42 1.75 Allowed 'General case' 0 C--N 1.323 -0.586 0 CA-C-O 121.268 0.556 . . . . 0.0 111.559 -179.316 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 5' ' ' ALA . . . . . 0.612 ' HB2' ' O ' ' A' ' 1' ' ' VAL . . . -53.18 -41.08 64.88 Favored 'General case' 0 C--N 1.311 -1.085 0 CA-C-N 115.99 -0.55 . . . . 0.0 112.451 -179.34 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 6' ' ' TRP . . . . . 0.849 ' CE3' ' HB3' ' A' ' 7' ' ' TRP . 28.5 p-90 -88.93 16.98 6.13 Favored 'General case' 0 CA--C 1.531 0.215 0 N-CA-C 113.145 0.795 . . . . 0.0 113.145 -179.088 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 7' ' ' TRP . . . . . 0.89 ' HA ' ' HB3' ' A' ' 10' ' ' PHE . 33.9 p-90 -169.31 -39.67 0.02 OUTLIER 'General case' 0 CA--C 1.515 -0.386 0 N-CA-C 114.907 1.447 . . . . 0.0 114.907 -178.896 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 8' ' ' TRP . . . . . 0.889 ' HB3' ' HB3' ' A' ' 4' ' ' PHE . 0.6 OUTLIER -50.93 -29.18 11.43 Favored 'General case' 0 C--N 1.311 -1.075 0 N-CA-C 107.368 -1.345 . . . . 0.0 107.368 -179.433 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . 0.493 ' HA ' ' CD ' ' A' ' 12' ' ' ARG . . . -78.59 -37.11 43.31 Favored 'General case' 0 N--CA 1.438 -1.062 0 CA-C-N 114.343 -1.299 . . . . 0.0 108.081 177.416 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . 0.89 ' HB3' ' HA ' ' A' ' 7' ' ' TRP . 0.1 OUTLIER -51.31 -44.13 61.87 Favored 'General case' 0 CA--C 1.533 0.321 0 CA-C-N 114.001 -1.454 . . . . 0.0 110.59 178.073 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.709 HD12 ' N ' ' A' ' 12' ' ' ARG . 4.6 pp -71.8 -34.01 69.02 Favored 'General case' 0 N--CA 1.464 0.261 0 N-CA-C 112.063 0.394 . . . . 0.0 112.063 -179.387 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 12' ' ' ARG . . . . . 0.709 ' N ' HD12 ' A' ' 11' ' ' LEU . 73.8 mtp180 -49.05 -37.73 21.77 Favored 'General case' 0 N--CA 1.463 0.222 0 CA-C-N 116.47 -0.332 . . . . 0.0 111.671 -178.959 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 13' ' ' ARG . . . . . 0.538 ' HG2' ' O ' ' A' ' 10' ' ' PHE . 37.7 ptt180 -52.55 -26.09 12.29 Favored 'General case' 0 C--O 1.249 1.064 0 CA-C-O 118.077 -0.964 . . . . 0.0 111.168 -179.297 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 14' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.328 -0.33 0 CA-C-N 119.381 0.991 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 1' ' ' VAL . . . . . 0.908 HG13 ' HB2' ' A' ' 4' ' ' PHE . 15.2 t . . . . . 0 N--CA 1.485 1.305 0 CA-C-O 121.095 0.474 . . . . 0.0 110.718 . . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 2' ' ' ARG . . . . . 0.464 ' N ' ' HD2' ' A' ' 2' ' ' ARG . 0.2 OUTLIER -60.19 -62.67 1.7 Allowed 'General case' 0 C--N 1.331 -0.205 0 CA-C-N 116.071 -0.513 . . . . 0.0 110.77 179.98 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 3' ' ' ARG . . . . . 0.578 ' HB3' ' CZ2' ' A' ' 6' ' ' TRP . 99.8 mtt180 -89.17 -41.2 12.39 Favored 'General case' 0 C--N 1.329 -0.307 0 CA-C-N 116.171 -0.468 . . . . 0.0 110.967 179.637 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . 0.908 ' HB2' HG13 ' A' ' 1' ' ' VAL . 11.9 m-30 -45.81 -28.67 1.12 Allowed 'General case' 0 C--N 1.324 -0.516 0 CA-C-O 121.493 0.663 . . . . 0.0 111.168 -179.841 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 5' ' ' ALA . . . . . 0.566 ' N ' HG12 ' A' ' 1' ' ' VAL . . . -54.25 -42.11 69.53 Favored 'General case' 0 C--N 1.311 -1.094 0 CA-C-N 115.652 -0.704 . . . . 0.0 112.115 -179.548 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 6' ' ' TRP . . . . . 0.864 ' CE3' ' HB3' ' A' ' 7' ' ' TRP . 29.4 p-90 -89.12 16.49 7.1 Favored 'General case' 0 N--CA 1.463 0.215 0 N-CA-C 113.021 0.749 . . . . 0.0 113.021 -179.472 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 7' ' ' TRP . . . . . 0.91 ' HA ' ' HB3' ' A' ' 10' ' ' PHE . 34.6 p-90 -167.83 -40.1 0.02 OUTLIER 'General case' 0 CA--C 1.514 -0.438 0 N-CA-C 114.994 1.479 . . . . 0.0 114.994 -178.91 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 8' ' ' TRP . . . . . 0.87 ' HB3' ' HB3' ' A' ' 4' ' ' PHE . 0.4 OUTLIER -51.06 -29.09 11.93 Favored 'General case' 0 C--N 1.312 -1.046 0 N-CA-C 107.215 -1.402 . . . . 0.0 107.215 -179.848 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . 0.526 ' HA ' ' NE ' ' A' ' 12' ' ' ARG . . . -78.31 -38.12 43.09 Favored 'General case' 0 N--CA 1.437 -1.125 0 CA-C-N 114.117 -1.401 . . . . 0.0 108.047 177.305 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . 0.91 ' HB3' ' HA ' ' A' ' 7' ' ' TRP . 0.1 OUTLIER -50.78 -44.55 58.79 Favored 'General case' 0 N--CA 1.465 0.278 0 CA-C-N 114.157 -1.383 . . . . 0.0 110.537 178.017 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.69 HD12 ' N ' ' A' ' 12' ' ' ARG . 4.6 pp -71.04 -35.72 72.07 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-N 116.476 -0.329 . . . . 0.0 111.341 -179.7 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 12' ' ' ARG . . . . . 0.69 ' N ' HD12 ' A' ' 11' ' ' LEU . 73.5 mtm180 -50.38 -29.99 11.31 Favored 'General case' 0 CA--C 1.519 -0.232 0 CA-C-O 121.611 0.72 . . . . 0.0 109.069 179.117 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 50.2 ttp180 -58.8 91.19 0.01 OUTLIER 'General case' 0 C--O 1.249 1.076 0 CA-C-N 114.527 -1.215 . . . . 0.0 110.87 179.389 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 14' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.322 -0.601 1 O-C-N 115.824 -4.297 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 1' ' ' VAL . . . . . 0.923 HG23 ' HB2' ' A' ' 4' ' ' PHE . 14.7 p . . . . . 0 N--CA 1.484 1.271 0 CA-C-O 121.359 0.599 . . . . 0.0 110.732 . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 2' ' ' ARG . . . . . 0.407 HH11 ' HG2' ' A' ' 2' ' ' ARG . 43.6 mmt-85 -60.5 -56.24 23.8 Favored 'General case' 0 C--N 1.33 -0.261 0 CA-C-N 115.972 -0.558 . . . . 0.0 110.852 -179.981 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 3' ' ' ARG . . . . . 0.51 ' HD2' ' N ' ' A' ' 3' ' ' ARG . 0.4 OUTLIER -88.37 -44.34 10.85 Favored 'General case' 0 C--N 1.33 -0.256 0 CA-C-N 116.225 -0.443 . . . . 0.0 110.815 179.652 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . 0.923 ' HB2' HG23 ' A' ' 1' ' ' VAL . 14.1 m-30 -47.69 -27.48 1.96 Allowed 'General case' 0 C--N 1.324 -0.517 0 CA-C-O 121.351 0.596 . . . . 0.0 111.497 -179.747 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 5' ' ' ALA . . . . . 0.464 ' N ' HG22 ' A' ' 1' ' ' VAL . . . -53.99 -41.4 67.89 Favored 'General case' 0 C--N 1.31 -1.118 0 CA-C-N 115.791 -0.64 . . . . 0.0 112.267 -179.284 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 6' ' ' TRP . . . . . 0.827 ' CE3' ' HB3' ' A' ' 7' ' ' TRP . 34.0 p-90 -87.37 16.69 5.08 Favored 'General case' 0 CA--C 1.53 0.2 0 N-CA-C 113.01 0.744 . . . . 0.0 113.01 -179.299 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 7' ' ' TRP . . . . . 0.866 ' CZ3' HD11 ' A' ' 11' ' ' LEU . 32.1 p-90 -170.17 -40.38 0.02 OUTLIER 'General case' 0 N--CA 1.466 0.365 0 N-CA-C 115.299 1.592 . . . . 0.0 115.299 -178.757 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 8' ' ' TRP . . . . . 0.887 ' HB3' ' HB3' ' A' ' 4' ' ' PHE . 0.6 OUTLIER -48.53 -34.35 11.2 Favored 'General case' 0 C--N 1.312 -1.044 0 N-CA-C 107.333 -1.358 . . . . 0.0 107.333 -179.236 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -73.57 -40.22 64.07 Favored 'General case' 0 N--CA 1.439 -1.009 0 CA-C-N 114.121 -1.4 . . . . 0.0 108.243 177.246 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . 0.72 ' HB3' ' HA ' ' A' ' 7' ' ' TRP . 0.7 OUTLIER -48.03 -36.65 13.27 Favored 'General case' 0 N--CA 1.466 0.351 0 CA-C-N 114.342 -1.299 . . . . 0.0 109.489 177.389 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.866 HD11 ' CZ3' ' A' ' 7' ' ' TRP . 21.7 mt -66.9 -49.44 65.58 Favored 'General case' 0 C--N 1.331 -0.207 0 CA-C-N 115.742 -0.663 . . . . 0.0 110.818 179.149 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 12' ' ' ARG . . . . . 0.615 ' HD3' ' CH2' ' A' ' 8' ' ' TRP . 67.6 mtm180 -49.93 -60.69 2.68 Favored 'General case' 0 C--N 1.33 -0.274 0 CA-C-N 115.357 -0.838 . . . . 0.0 111.29 -178.865 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 13' ' ' ARG . . . . . 0.511 ' HD3' ' C ' ' A' ' 13' ' ' ARG . 0.0 OUTLIER -75.37 4.78 6.62 Favored 'General case' 0 C--O 1.249 1.036 0 CA-C-O 118.072 -0.966 . . . . 0.0 111.169 -179.623 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 14' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.328 -0.336 1 O-C-N 112.712 -6.243 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 1' ' ' VAL . . . . . 0.63 HG23 ' HB2' ' A' ' 4' ' ' PHE . 7.1 p . . . . . 0 N--CA 1.486 1.334 0 CA-C-O 121.028 0.442 . . . . 0.0 111.028 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 2' ' ' ARG . . . . . 0.463 ' HG2' HH11 ' A' ' 2' ' ' ARG . 64.7 mtt-85 -79.78 -124.25 0.01 OUTLIER 'General case' 0 C--N 1.33 -0.269 0 CA-C-N 116.047 -0.524 . . . . 0.0 110.872 -179.816 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 3' ' ' ARG . . . . . 0.527 ' HB3' ' CZ2' ' A' ' 6' ' ' TRP . 50.7 mtt85 -53.23 -38.54 63.03 Favored 'General case' 0 CA--C 1.521 -0.153 0 CA-C-O 120.971 0.415 . . . . 0.0 110.645 179.908 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . 0.83 ' HB3' ' HB3' ' A' ' 8' ' ' TRP . 10.6 m-30 -45.0 -29.13 0.78 Allowed 'General case' 0 C--N 1.325 -0.485 0 CA-C-N 115.741 -0.663 . . . . 0.0 111.17 179.996 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 5' ' ' ALA . . . . . 0.591 ' HB2' HG13 ' A' ' 1' ' ' VAL . . . -53.59 -44.71 69.62 Favored 'General case' 0 C--N 1.31 -1.132 0 CA-C-N 115.67 -0.696 . . . . 0.0 112.152 -179.684 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 6' ' ' TRP . . . . . 0.864 ' CE3' ' HB3' ' A' ' 7' ' ' TRP . 30.3 p-90 -85.02 14.32 5.09 Favored 'General case' 0 CA--C 1.529 0.172 0 N-CA-C 112.863 0.69 . . . . 0.0 112.863 -179.272 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 7' ' ' TRP . . . . . 0.966 ' HA ' ' HB3' ' A' ' 10' ' ' PHE . 37.1 p-90 -163.83 -45.49 0.03 OUTLIER 'General case' 0 CA--C 1.516 -0.362 0 N-CA-C 114.921 1.452 . . . . 0.0 114.921 -179.154 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 8' ' ' TRP . . . . . 0.83 ' HB3' ' HB3' ' A' ' 4' ' ' PHE . 0.3 OUTLIER -50.23 -34.25 22.37 Favored 'General case' 0 C--N 1.312 -1.027 0 N-CA-C 106.926 -1.509 . . . . 0.0 106.926 179.59 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . 0.62 ' HA ' ' HG2' ' A' ' 12' ' ' ARG . . . -75.38 -39.13 59.53 Favored 'General case' 0 N--CA 1.442 -0.84 0 CA-C-N 114.005 -1.452 . . . . 0.0 108.345 177.207 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . 0.966 ' HB3' ' HA ' ' A' ' 7' ' ' TRP . 0.2 OUTLIER -50.32 -29.31 9.57 Favored 'General case' 0 N--CA 1.464 0.258 0 CA-C-N 114.461 -1.245 . . . . 0.0 109.196 177.247 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.743 HD11 ' CZ3' ' A' ' 7' ' ' TRP . 21.1 mt -81.03 -54.42 5.57 Favored 'General case' 0 C--N 1.331 -0.221 0 CA-C-N 115.448 -0.796 . . . . 0.0 111.986 179.663 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 12' ' ' ARG . . . . . 0.62 ' HG2' ' HA ' ' A' ' 9' ' ' ALA . 37.1 ptt85 -53.56 -42.99 68.1 Favored 'General case' 0 CA--C 1.529 0.138 0 CA-C-N 116.223 -0.444 . . . . 0.0 111.72 -178.291 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 15.5 ptp180 -61.09 -28.98 69.47 Favored 'General case' 0 C--O 1.25 1.087 0 CA-C-O 118.065 -0.969 . . . . 0.0 110.962 -179.84 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 14' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.327 -0.374 1 O-C-N 112.267 -6.52 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 1' ' ' VAL . . . . . 0.838 HG23 ' HB2' ' A' ' 4' ' ' PHE . 7.6 p . . . . . 0 N--CA 1.485 1.32 0 CA-C-O 120.899 0.38 . . . . 0.0 111.207 . . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 2' ' ' ARG . . . . . 0.645 ' HD2' ' H ' ' A' ' 2' ' ' ARG . 0.0 OUTLIER -134.48 -45.15 0.75 Allowed 'General case' 0 C--N 1.328 -0.34 0 CA-C-N 116.036 -0.529 . . . . 0.0 110.056 179.526 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 3' ' ' ARG . . . . . 0.431 ' N ' ' HG2' ' A' ' 2' ' ' ARG . 16.1 ptm180 -102.89 -37.94 7.61 Favored 'General case' 0 C--O 1.222 -0.386 0 CA-C-N 116.107 -0.497 . . . . 0.0 110.5 179.104 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . 1.004 ' HB3' ' HB3' ' A' ' 8' ' ' TRP . 12.0 m-85 -51.51 -35.19 39.3 Favored 'General case' 0 CA--C 1.499 -1.019 0 CA-C-O 121.402 0.62 . . . . 0.0 109.939 -179.956 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -45.41 -17.97 0.03 OUTLIER 'General case' 0 C--N 1.301 -1.514 0 CA-C-N 114.579 -1.191 . . . . 0.0 113.756 179.357 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 6' ' ' TRP . . . . . 0.618 ' CE3' ' HB3' ' A' ' 7' ' ' TRP . 15.4 p-90 -114.52 21.07 14.87 Favored 'General case' 0 N--CA 1.475 0.798 0 N-CA-C 113.588 0.959 . . . . 0.0 113.588 -179.752 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 7' ' ' TRP . . . . . 0.969 ' NE1' ' HA ' ' A' ' 4' ' ' PHE . 1.9 p-90 -173.53 -27.01 0.01 OUTLIER 'General case' 0 N--CA 1.476 0.852 0 N-CA-C 112.958 0.725 . . . . 0.0 112.958 -179.371 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 8' ' ' TRP . . . . . 1.004 ' HB3' ' HB3' ' A' ' 4' ' ' PHE . 0.0 OUTLIER -49.11 -14.96 0.09 Allowed 'General case' 0 C--N 1.317 -0.821 0 CA-C-O 121.859 0.838 . . . . 0.0 111.775 -179.554 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . 0.844 ' HA ' ' HG2' ' A' ' 12' ' ' ARG . . . -108.45 -32.21 7.51 Favored 'General case' 0 N--CA 1.434 -1.272 0 CA-C-N 114.182 -1.372 . . . . 0.0 107.671 179.38 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . 0.601 ' HB3' ' HA ' ' A' ' 7' ' ' TRP . 2.5 t80 -53.54 -20.78 5.38 Favored 'General case' 0 CA--C 1.519 -0.234 0 N-CA-C 104.198 -2.519 . . . . 0.0 104.198 173.134 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.977 HD12 ' HA ' ' A' ' 8' ' ' TRP . 46.8 mt -94.13 -47.31 6.72 Favored 'General case' 0 N--CA 1.437 -1.115 0 CA-C-N 110.907 -2.86 . . . . 0.0 111.051 178.96 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 12' ' ' ARG . . . . . 0.844 ' HG2' ' HA ' ' A' ' 9' ' ' ALA . 8.9 ptm180 -64.93 -14.8 61.03 Favored 'General case' 0 N--CA 1.464 0.237 0 CA-C-N 115.868 -0.606 . . . . 0.0 112.173 -178.316 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 13' ' ' ARG . . . . . 0.412 ' HG2' ' O ' ' A' ' 10' ' ' PHE . 15.8 ptp180 -68.14 3.25 1.7 Allowed 'General case' 0 C--O 1.249 1.062 0 CA-C-O 118.13 -0.938 . . . . 0.0 111.03 -179.89 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 14' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.329 -0.318 0 O-C-N 120.662 -1.274 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 1' ' ' VAL . . . . . 0.971 HG23 ' HB2' ' A' ' 4' ' ' PHE . 14.7 p . . . . . 0 N--CA 1.485 1.315 0 CA-C-O 121.391 0.615 . . . . 0.0 110.717 . . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 2' ' ' ARG . . . . . 0.551 ' HD3' ' H ' ' A' ' 2' ' ' ARG . 0.2 OUTLIER -60.11 -55.68 30.91 Favored 'General case' 0 C--N 1.33 -0.24 0 CA-C-N 116.04 -0.527 . . . . 0.0 110.361 179.856 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 3' ' ' ARG . . . . . 0.549 ' HB3' ' CZ2' ' A' ' 6' ' ' TRP . 78.9 mtp180 -88.59 -47.55 8.21 Favored 'General case' 0 C--N 1.329 -0.311 0 CA-C-N 116.001 -0.545 . . . . 0.0 110.604 179.5 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . 0.971 ' HB2' HG23 ' A' ' 1' ' ' VAL . 8.8 m-30 -43.46 -31.36 0.68 Allowed 'General case' 0 C--N 1.325 -0.469 0 CA-C-N 115.672 -0.695 . . . . 0.0 111.564 -179.429 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 5' ' ' ALA . . . . . 0.51 ' N ' HG22 ' A' ' 1' ' ' VAL . . . -52.76 -43.37 65.74 Favored 'General case' 0 C--N 1.309 -1.193 0 CA-C-N 115.81 -0.632 . . . . 0.0 112.023 -179.387 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 6' ' ' TRP . . . . . 0.855 ' CE3' ' HB3' ' A' ' 7' ' ' TRP . 30.1 p-90 -87.64 15.96 6.21 Favored 'General case' 0 CA--C 1.53 0.211 0 N-CA-C 112.855 0.687 . . . . 0.0 112.855 -179.626 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 7' ' ' TRP . . . . . 0.855 ' HB3' ' CE3' ' A' ' 6' ' ' TRP . 36.4 p-90 -166.54 -42.74 0.02 OUTLIER 'General case' 0 CA--C 1.516 -0.358 0 N-CA-C 115.216 1.562 . . . . 0.0 115.216 -178.954 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 8' ' ' TRP . . . . . 0.872 ' HB3' ' HB3' ' A' ' 4' ' ' PHE . 0.6 OUTLIER -48.57 -34.44 11.48 Favored 'General case' 0 C--N 1.312 -1.037 0 N-CA-C 107.268 -1.382 . . . . 0.0 107.268 -179.698 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . 0.448 ' HA ' ' NE ' ' A' ' 12' ' ' ARG . . . -74.36 -41.04 61.69 Favored 'General case' 0 N--CA 1.438 -1.054 0 CA-C-N 114.087 -1.415 . . . . 0.0 108.226 177.202 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . 0.822 ' HB3' ' HA ' ' A' ' 7' ' ' TRP . 0.3 OUTLIER -46.36 -37.61 7.76 Favored 'General case' 0 N--CA 1.466 0.353 0 CA-C-N 114.584 -1.189 . . . . 0.0 109.597 177.48 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.847 HD11 ' CZ3' ' A' ' 7' ' ' TRP . 17.4 mt -67.31 -47.63 69.99 Favored 'General case' 0 C--N 1.329 -0.293 0 CA-C-N 115.718 -0.673 . . . . 0.0 110.554 178.943 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 12' ' ' ARG . . . . . 0.586 ' HD3' ' CH2' ' A' ' 8' ' ' TRP . 66.3 mtm180 -50.01 -47.55 53.03 Favored 'General case' 0 C--N 1.331 -0.223 0 CA-C-N 115.366 -0.834 . . . . 0.0 110.89 -179.374 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 13' ' ' ARG . . . . . 0.419 ' HD3' ' O ' ' A' ' 9' ' ' ALA . 1.0 OUTLIER -56.03 -46.47 78.83 Favored 'General case' 0 C--O 1.248 1.023 0 CA-C-O 118.069 -0.967 . . . . 0.0 111.093 179.912 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 14' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.327 -0.391 0 O-C-N 120.79 -1.194 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 1' ' ' VAL . . . . . 0.999 HG13 ' HB2' ' A' ' 4' ' ' PHE . 18.9 t . . . . . 0 N--CA 1.484 1.271 0 CA-C-O 121.064 0.459 . . . . 0.0 110.668 . . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 2' ' ' ARG . . . . . 0.561 ' HG3' ' HG3' ' A' ' 3' ' ' ARG . 21.6 ptt-85 -65.95 -51.64 56.76 Favored 'General case' 0 C--N 1.331 -0.217 0 CA-C-N 116.317 -0.401 . . . . 0.0 110.574 179.943 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 3' ' ' ARG . . . . . 0.566 ' HA ' ' NE1' ' A' ' 6' ' ' TRP . 76.5 mtp180 -88.6 -50.25 6.39 Favored 'General case' 0 C--N 1.329 -0.301 0 CA-C-O 121.127 0.489 . . . . 0.0 110.417 179.344 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . 0.999 ' HB2' HG13 ' A' ' 1' ' ' VAL . 10.1 m-30 -44.01 -31.38 0.9 Allowed 'General case' 0 CA--C 1.512 -0.513 0 CA-C-N 115.535 -0.757 . . . . 0.0 111.332 -179.754 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 5' ' ' ALA . . . . . 0.529 ' N ' HG12 ' A' ' 1' ' ' VAL . . . -52.8 -42.53 65.17 Favored 'General case' 0 C--N 1.308 -1.208 0 CA-C-N 115.689 -0.687 . . . . 0.0 112.158 -179.383 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 6' ' ' TRP . . . . . 0.858 ' CE3' ' HB3' ' A' ' 7' ' ' TRP . 29.9 p-90 -89.07 16.09 7.67 Favored 'General case' 0 N--CA 1.463 0.202 0 N-CA-C 112.861 0.689 . . . . 0.0 112.861 -179.572 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 7' ' ' TRP . . . . . 0.858 ' HB3' ' CE3' ' A' ' 6' ' ' TRP . 36.6 p-90 -166.67 -41.95 0.02 OUTLIER 'General case' 0 CA--C 1.515 -0.396 0 N-CA-C 115.098 1.518 . . . . 0.0 115.098 -178.966 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 8' ' ' TRP . . . . . 0.878 ' HB3' ' HB3' ' A' ' 4' ' ' PHE . 0.6 OUTLIER -49.22 -34.6 15.21 Favored 'General case' 0 C--N 1.312 -1.044 0 N-CA-C 107.233 -1.395 . . . . 0.0 107.233 -179.751 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . 0.439 ' HB1' HH12 ' A' ' 13' ' ' ARG . . . -74.34 -40.11 62.37 Favored 'General case' 0 N--CA 1.438 -1.035 0 CA-C-N 114.155 -1.384 . . . . 0.0 108.26 177.211 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . 0.798 ' HB3' ' HA ' ' A' ' 7' ' ' TRP . 0.5 OUTLIER -48.14 -35.36 11.41 Favored 'General case' 0 N--CA 1.465 0.301 0 CA-C-N 114.514 -1.221 . . . . 0.0 109.266 177.336 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.858 HD11 ' CZ3' ' A' ' 7' ' ' TRP . 21.0 mt -68.51 -49.69 57.75 Favored 'General case' 0 C--N 1.33 -0.258 0 CA-C-N 115.632 -0.713 . . . . 0.0 110.492 178.965 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 12' ' ' ARG . . . . . 0.605 ' HD2' ' CH2' ' A' ' 8' ' ' TRP . 67.2 mtp180 -47.74 -41.83 24.01 Favored 'General case' 0 C--N 1.331 -0.222 0 CA-C-N 115.345 -0.843 . . . . 0.0 110.349 -179.854 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 13' ' ' ARG . . . . . 0.439 HH12 ' HB1' ' A' ' 9' ' ' ALA . 60.4 mtt85 -55.84 -59.95 4.15 Favored 'General case' 0 C--O 1.249 1.053 0 CA-C-N 115.051 -0.977 . . . . 0.0 111.144 179.644 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 14' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.328 -0.337 0 CA-C-N 119.182 0.901 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 1' ' ' VAL . . . . . 0.569 ' CG2' ' HB2' ' A' ' 4' ' ' PHE . 28.8 m . . . . . 0 N--CA 1.486 1.333 0 CA-C-O 120.57 0.224 . . . . 0.0 111.138 . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 2' ' ' ARG . . . . . 0.471 ' HA ' ' NE ' ' A' ' 2' ' ' ARG . 3.8 mmp_? -69.9 -131.92 0.0 OUTLIER 'General case' 0 CA--C 1.529 0.172 0 N-CA-C 109.926 -0.398 . . . . 0.0 109.926 179.454 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 3' ' ' ARG . . . . . . . . . . . . . 22.8 ptt-85 -59.49 -34.89 73.15 Favored 'General case' 0 C--O 1.225 -0.23 0 CA-C-O 121.249 0.547 . . . . 0.0 109.87 179.0 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . 0.832 ' HB3' ' HB3' ' A' ' 8' ' ' TRP . 17.3 m-30 -52.16 -25.78 9.84 Favored 'General case' 0 C--N 1.323 -0.559 0 CA-C-O 121.382 0.611 . . . . 0.0 111.043 179.404 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -55.3 -40.85 71.58 Favored 'General case' 0 C--N 1.312 -1.062 0 CA-C-N 115.874 -0.603 . . . . 0.0 112.527 -179.232 . . . . . . . . 1 1 . 1 . 009 nuclear nobuild full ' A' A ' 6' ' ' TRP . . . . . 0.838 ' CE3' ' HB3' ' A' ' 7' ' ' TRP . 30.1 p-90 -85.11 14.8 4.66 Favored 'General case' 0 CA--C 1.532 0.254 0 N-CA-C 113.035 0.754 . . . . 0.0 113.035 -179.075 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 7' ' ' TRP . . . . . 0.914 ' HA ' ' HB3' ' A' ' 10' ' ' PHE . 29.4 p-90 -167.68 -42.89 0.02 OUTLIER 'General case' 0 N--CA 1.467 0.398 0 N-CA-C 114.717 1.377 . . . . 0.0 114.717 -179.164 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 8' ' ' TRP . . . . . 0.832 ' HB3' ' HB3' ' A' ' 4' ' ' PHE . 0.1 OUTLIER -52.07 -27.87 15.44 Favored 'General case' 0 C--N 1.312 -1.055 0 N-CA-C 106.845 -1.539 . . . . 0.0 106.845 179.762 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . 0.742 ' HA ' ' HG2' ' A' ' 12' ' ' ARG . . . -78.61 -38.06 40.84 Favored 'General case' 0 N--CA 1.44 -0.944 0 CA-C-N 113.932 -1.486 . . . . 0.0 107.78 177.032 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . 0.914 ' HB3' ' HA ' ' A' ' 7' ' ' TRP . 0.1 OUTLIER -52.6 -42.29 64.42 Favored 'General case' 0 CA--C 1.533 0.3 0 CA-C-N 114.038 -1.437 . . . . 0.0 110.131 177.637 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.769 HD12 ' N ' ' A' ' 12' ' ' ARG . 4.5 pp -76.01 -38.59 57.13 Favored 'General case' 0 C--O 1.231 0.125 0 CA-C-N 116.473 -0.331 . . . . 0.0 111.812 -179.567 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 12' ' ' ARG . . . . . 0.769 ' N ' HD12 ' A' ' 11' ' ' LEU . 16.2 ptm180 -75.73 25.24 0.11 Allowed 'General case' 0 N--CA 1.462 0.171 0 CA-C-O 121.071 0.463 . . . . 0.0 110.387 179.688 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 13' ' ' ARG . . . . . 0.496 ' H ' ' C ' ' A' ' 11' ' ' LEU . 57.1 ttp180 -74.73 -77.93 0.11 Allowed 'General case' 0 C--O 1.249 1.074 0 CA-C-O 118.067 -0.968 . . . . 0.0 111.012 -179.972 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 14' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.327 -0.41 1 O-C-N 105.99 -10.444 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 1' ' ' VAL . . . . . 1.022 HG23 ' HB2' ' A' ' 4' ' ' PHE . 12.8 p . . . . . 0 N--CA 1.485 1.315 0 CA-C-O 121.313 0.578 . . . . 0.0 110.89 . . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 15.5 tpp85 -63.97 -51.41 64.46 Favored 'General case' 0 C--N 1.329 -0.304 0 CA-C-N 116.229 -0.442 . . . . 0.0 110.518 179.933 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 3' ' ' ARG . . . . . 0.498 ' HD2' ' N ' ' A' ' 3' ' ' ARG . 0.3 OUTLIER -86.88 -47.73 8.77 Favored 'General case' 0 C--N 1.33 -0.25 0 CA-C-O 121.006 0.431 . . . . 0.0 110.782 179.44 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . 1.022 ' HB2' HG23 ' A' ' 1' ' ' VAL . 13.8 m-30 -48.89 -25.64 2.02 Favored 'General case' 0 C--N 1.324 -0.532 0 CA-C-O 121.377 0.608 . . . . 0.0 111.224 -179.93 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 5' ' ' ALA . . . . . 0.458 ' HB2' ' O ' ' A' ' 1' ' ' VAL . . . -56.7 -41.98 78.31 Favored 'General case' 0 C--N 1.312 -1.036 0 CA-C-N 115.864 -0.607 . . . . 0.0 112.157 -179.68 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 6' ' ' TRP . . . . . 0.828 ' CE3' ' HB3' ' A' ' 7' ' ' TRP . 34.5 p-90 -84.97 14.3 5.07 Favored 'General case' 0 CA--C 1.53 0.177 0 N-CA-C 112.926 0.713 . . . . 0.0 112.926 -179.224 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 7' ' ' TRP . . . . . 0.912 ' HA ' ' HB3' ' A' ' 10' ' ' PHE . 30.0 p-90 -166.02 -44.49 0.03 OUTLIER 'General case' 0 CA--C 1.514 -0.416 0 N-CA-C 114.831 1.419 . . . . 0.0 114.831 -179.23 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 8' ' ' TRP . . . . . 0.811 ' HB3' ' HB3' ' A' ' 4' ' ' PHE . 0.0 OUTLIER -51.0 -32.99 22.93 Favored 'General case' 0 C--N 1.312 -1.042 0 N-CA-C 106.562 -1.644 . . . . 0.0 106.562 179.366 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . 0.632 ' HA ' ' HG2' ' A' ' 12' ' ' ARG . . . -75.69 -38.63 58.51 Favored 'General case' 0 N--CA 1.443 -0.801 0 CA-C-N 113.859 -1.518 . . . . 0.0 108.298 177.108 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . 0.912 ' HB3' ' HA ' ' A' ' 7' ' ' TRP . 0.2 OUTLIER -51.43 -31.36 22.73 Favored 'General case' 0 CA--C 1.532 0.259 0 CA-C-N 114.408 -1.269 . . . . 0.0 109.071 177.336 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.735 HD11 ' CZ3' ' A' ' 7' ' ' TRP . 22.1 mt -81.27 -55.03 4.99 Favored 'General case' 0 C--N 1.332 -0.17 0 CA-C-N 115.601 -0.727 . . . . 0.0 111.633 179.481 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 12' ' ' ARG . . . . . 0.632 ' HG2' ' HA ' ' A' ' 9' ' ' ALA . 16.1 ptm180 -52.02 -29.24 20.16 Favored 'General case' 0 N--CA 1.462 0.148 0 CA-C-O 120.995 0.426 . . . . 0.0 110.559 -179.243 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 77.6 ttt180 -53.19 -48.96 67.64 Favored 'General case' 0 C--O 1.249 1.065 0 CA-C-O 118.111 -0.947 . . . . 0.0 110.998 179.512 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 14' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.328 -0.354 0 O-C-N 121.001 -1.062 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 011 nuclear nobuild full ' A' A ' 1' ' ' VAL . . . . . 0.939 HG23 ' HB2' ' A' ' 4' ' ' PHE . 14.9 p . . . . . 0 N--CA 1.485 1.313 0 CA-C-O 121.417 0.627 . . . . 0.0 110.727 . . . . . . . . . 1 1 . 1 . 011 nuclear nobuild full ' A' A ' 2' ' ' ARG . . . . . 0.421 ' HB2' HH11 ' A' ' 3' ' ' ARG . 37.8 mmt180 -60.72 -56.19 24.18 Favored 'General case' 0 C--N 1.329 -0.302 0 CA-C-N 115.952 -0.567 . . . . 0.0 110.68 179.973 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 3' ' ' ARG . . . . . 0.493 ' HD2' ' N ' ' A' ' 3' ' ' ARG . 9.4 mpt_? -86.28 -46.3 10.45 Favored 'General case' 0 C--N 1.33 -0.267 0 CA-C-N 116.119 -0.491 . . . . 0.0 110.883 179.655 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . 0.939 ' HB2' HG23 ' A' ' 1' ' ' VAL . 17.6 m-30 -48.68 -25.53 1.83 Allowed 'General case' 0 C--N 1.324 -0.505 0 CA-C-O 121.279 0.562 . . . . 0.0 111.66 -179.751 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 5' ' ' ALA . . . . . 0.502 ' N ' HG22 ' A' ' 1' ' ' VAL . . . -56.31 -41.63 76.29 Favored 'General case' 0 C--N 1.311 -1.084 0 CA-C-N 115.945 -0.571 . . . . 0.0 112.4 -179.359 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 6' ' ' TRP . . . . . 0.832 ' CE3' ' HB3' ' A' ' 7' ' ' TRP . 32.6 p-90 -87.04 17.2 4.32 Favored 'General case' 0 CA--C 1.532 0.252 0 N-CA-C 113.159 0.8 . . . . 0.0 113.159 -179.002 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 7' ' ' TRP . . . . . 0.845 ' HA ' ' HB3' ' A' ' 10' ' ' PHE . 29.0 p-90 -171.29 -38.81 0.02 OUTLIER 'General case' 0 N--CA 1.468 0.426 0 N-CA-C 114.914 1.449 . . . . 0.0 114.914 -178.807 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 8' ' ' TRP . . . . . 0.834 ' HB3' ' HB3' ' A' ' 4' ' ' PHE . 0.1 OUTLIER -51.65 -28.32 14.16 Favored 'General case' 0 C--N 1.311 -1.089 0 N-CA-C 107.454 -1.313 . . . . 0.0 107.454 -179.303 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . 0.419 ' HA ' ' HG2' ' A' ' 12' ' ' ARG . . . -77.71 -38.2 47.84 Favored 'General case' 0 N--CA 1.437 -1.092 0 CA-C-N 114.216 -1.356 . . . . 0.0 107.802 176.911 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . 0.845 ' HB3' ' HA ' ' A' ' 7' ' ' TRP . 0.1 OUTLIER -50.03 -46.02 52.58 Favored 'General case' 0 N--CA 1.466 0.351 0 CA-C-N 114.115 -1.402 . . . . 0.0 110.345 177.927 . . . . . . . . 3 3 . 1 . 011 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.659 HD12 ' N ' ' A' ' 12' ' ' ARG . 4.6 pp -71.64 -34.64 69.95 Favored 'General case' 0 N--CA 1.462 0.144 0 CA-C-N 116.309 -0.405 . . . . 0.0 111.733 -179.585 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 12' ' ' ARG . . . . . 0.775 ' HD3' ' CZ3' ' A' ' 8' ' ' TRP . 32.2 mmm-85 -49.73 -45.68 49.56 Favored 'General case' 0 CA--C 1.518 -0.264 0 CA-C-O 121.332 0.587 . . . . 0.0 110.633 -179.705 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 13' ' ' ARG . . . . . 0.478 ' HG2' HH11 ' A' ' 13' ' ' ARG . 32.7 ttt-85 -54.29 -29.29 46.9 Favored 'General case' 0 C--O 1.249 1.03 0 CA-C-O 118.012 -0.994 . . . . 0.0 111.148 179.7 . . . . . . . . 2 2 . 1 . 011 nuclear nobuild full ' A' A ' 14' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.328 -0.363 1 O-C-N 114.046 -5.409 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 1' ' ' VAL . . . . . 0.571 ' CG2' ' HB2' ' A' ' 4' ' ' PHE . 34.0 m . . . . . 0 N--CA 1.484 1.266 0 CA-C-O 120.721 0.296 . . . . 0.0 111.172 . . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 2' ' ' ARG . . . . . 0.428 ' HG2' HH11 ' A' ' 2' ' ' ARG . 45.1 mtp85 -61.84 -113.48 0.0 OUTLIER 'General case' 0 C--N 1.33 -0.257 0 CA-C-N 116.054 -0.521 . . . . 0.0 111.315 -179.678 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 3' ' ' ARG . . . . . 0.557 ' HD3' ' H ' ' A' ' 3' ' ' ARG . 0.0 OUTLIER -55.87 -39.02 70.92 Favored 'General case' 0 CA--C 1.529 0.135 0 CA-C-O 120.695 0.283 . . . . 0.0 111.504 -179.314 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . 0.831 ' HB3' ' HB3' ' A' ' 8' ' ' TRP . 16.8 m-30 -49.23 -24.14 1.65 Allowed 'General case' 0 C--N 1.324 -0.506 0 CA-C-O 121.18 0.514 . . . . 0.0 111.76 -179.797 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 5' ' ' ALA . . . . . 0.533 ' N ' HG23 ' A' ' 1' ' ' VAL . . . -57.47 -42.77 83.23 Favored 'General case' 0 C--N 1.312 -1.043 0 N-CA-C 112.392 0.516 . . . . 0.0 112.392 -179.248 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 6' ' ' TRP . . . . . 0.841 ' CE3' ' HB3' ' A' ' 7' ' ' TRP . 34.4 p-90 -84.24 15.12 3.74 Favored 'General case' 0 CA--C 1.532 0.261 0 N-CA-C 113.253 0.835 . . . . 0.0 113.253 -178.964 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 7' ' ' TRP . . . . . 0.907 ' HA ' ' HB3' ' A' ' 10' ' ' PHE . 27.3 p-90 -168.5 -40.51 0.02 OUTLIER 'General case' 0 N--CA 1.468 0.425 0 N-CA-C 114.864 1.431 . . . . 0.0 114.864 -178.943 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 8' ' ' TRP . . . . . 0.831 ' HB3' ' HB3' ' A' ' 4' ' ' PHE . 0.0 OUTLIER -52.34 -29.17 22.41 Favored 'General case' 0 C--N 1.311 -1.082 0 N-CA-C 106.735 -1.58 . . . . 0.0 106.735 179.899 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . 0.538 ' HA ' ' CG ' ' A' ' 12' ' ' ARG . . . -76.29 -37.33 57.63 Favored 'General case' 0 N--CA 1.438 -1.053 0 CA-C-N 114.036 -1.438 . . . . 0.0 107.937 177.025 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . 0.907 ' HB3' ' HA ' ' A' ' 7' ' ' TRP . 0.1 OUTLIER -53.6 -40.7 65.91 Favored 'General case' 0 CA--C 1.535 0.395 0 CA-C-N 113.981 -1.463 . . . . 0.0 110.838 178.094 . . . . . . . . 3 3 . 1 . 012 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.868 HD12 ' N ' ' A' ' 12' ' ' ARG . 4.6 pp -77.48 -45.48 25.46 Favored 'General case' 0 N--CA 1.462 0.17 0 N-CA-C 112.142 0.423 . . . . 0.0 112.142 -179.163 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 12' ' ' ARG . . . . . 0.868 ' N ' HD12 ' A' ' 11' ' ' LEU . 12.8 ptm180 -67.04 -10.85 54.3 Favored 'General case' 0 N--CA 1.447 -0.579 0 CA-C-O 120.821 0.343 . . . . 0.0 110.974 -179.802 . . . . . . . . 2 2 . 1 . 012 nuclear nobuild full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 38.8 ttm180 -53.29 -17.79 2.01 Favored 'General case' 0 C--O 1.25 1.094 0 CA-C-O 118.095 -0.955 . . . . 0.0 111.121 179.979 . . . . . . . . 1 1 . 1 . 012 nuclear nobuild full ' A' A ' 14' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.329 -0.299 1 O-C-N 58.287 -40.258 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 1' ' ' VAL . . . . . 0.585 HG21 ' CD1' ' A' ' 8' ' ' TRP . 33.7 m . . . . . 0 N--CA 1.485 1.311 0 CA-C-O 120.75 0.31 . . . . 0.0 111.137 . . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 10.7 tpt180 -60.77 -112.0 0.0 OUTLIER 'General case' 0 CA--C 1.534 0.339 0 CA-C-N 116.043 -0.526 . . . . 0.0 111.236 -179.481 . . . . . . . . 1 1 . 1 . 013 nuclear nobuild full ' A' A ' 3' ' ' ARG . . . . . 0.406 ' HG2' HH11 ' A' ' 3' ' ' ARG . 4.4 ptp85 -59.18 -38.0 78.76 Favored 'General case' 0 C--N 1.332 -0.17 0 CA-C-O 120.798 0.332 . . . . 0.0 111.357 -179.537 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . 0.864 ' HB3' ' HB3' ' A' ' 8' ' ' TRP . 16.9 m-30 -48.31 -25.89 1.77 Allowed 'General case' 0 C--N 1.324 -0.52 0 CA-C-O 121.347 0.594 . . . . 0.0 111.636 -179.866 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 5' ' ' ALA . . . . . 0.563 ' N ' HG23 ' A' ' 1' ' ' VAL . . . -55.81 -39.63 71.59 Favored 'General case' 0 C--N 1.311 -1.082 0 CA-C-N 115.888 -0.596 . . . . 0.0 112.449 -179.239 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 6' ' ' TRP . . . . . 0.836 ' CE3' ' HB3' ' A' ' 7' ' ' TRP . 30.8 p-90 -88.99 16.63 6.72 Favored 'General case' 0 CA--C 1.533 0.289 0 N-CA-C 113.254 0.835 . . . . 0.0 113.254 -179.076 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 7' ' ' TRP . . . . . 0.905 ' HA ' ' HB3' ' A' ' 10' ' ' PHE . 30.2 p-90 -170.05 -38.48 0.02 OUTLIER 'General case' 0 N--CA 1.469 0.511 0 N-CA-C 114.721 1.378 . . . . 0.0 114.721 -178.886 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 8' ' ' TRP . . . . . 0.864 ' HB3' ' HB3' ' A' ' 4' ' ' PHE . 0.1 OUTLIER -52.58 -28.7 22.12 Favored 'General case' 0 C--N 1.312 -1.044 0 N-CA-C 106.692 -1.595 . . . . 0.0 106.692 179.911 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . 0.556 ' HA ' ' HD3' ' A' ' 12' ' ' ARG . . . -76.71 -35.99 57.5 Favored 'General case' 0 N--CA 1.437 -1.102 0 CA-C-N 113.96 -1.473 . . . . 0.0 108.048 177.174 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . 0.905 ' HB3' ' HA ' ' A' ' 7' ' ' TRP . 0.1 OUTLIER -55.01 -40.58 70.31 Favored 'General case' 0 CA--C 1.536 0.414 0 CA-C-N 114.048 -1.433 . . . . 0.0 111.205 178.304 . . . . . . . . 3 3 . 1 . 013 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.813 HD12 ' N ' ' A' ' 12' ' ' ARG . 4.6 pp -76.6 -43.35 38.98 Favored 'General case' 0 N--CA 1.463 0.196 0 N-CA-C 112.631 0.604 . . . . 0.0 112.631 -178.696 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 12' ' ' ARG . . . . . 0.813 ' N ' HD12 ' A' ' 11' ' ' LEU . 1.2 ptm85 -66.26 -42.39 88.6 Favored 'General case' 0 N--CA 1.45 -0.456 0 N-CA-C 112.206 0.447 . . . . 0.0 112.206 -178.989 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 13' ' ' ARG . . . . . 0.471 ' C ' ' HD2' ' A' ' 13' ' ' ARG . 7.4 ppt_? -62.21 -12.94 22.95 Favored 'General case' 0 C--O 1.249 1.068 0 CA-C-O 118.036 -0.983 . . . . 0.0 111.179 -179.683 . . . . . . . . 2 2 . 1 . 013 nuclear nobuild full ' A' A ' 14' ' ' NH2 . . . . . 0.409 ' N ' ' HD2' ' A' ' 13' ' ' ARG . . . . . . . . 0 C--N 1.328 -0.359 1 O-C-N 114.98 -4.825 . . . . 0.0 . . . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 1' ' ' VAL . . . . . 1.068 HG23 ' HB2' ' A' ' 4' ' ' PHE . 14.9 p . . . . . 0 N--CA 1.485 1.307 0 CA-C-O 121.577 0.703 . . . . 0.0 110.762 . . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 78.4 ttt180 -60.14 -41.68 93.21 Favored 'General case' 0 C--N 1.328 -0.35 0 CA-C-N 115.726 -0.67 . . . . 0.0 111.304 -179.878 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 3' ' ' ARG . . . . . 0.8 ' HD2' ' H ' ' A' ' 3' ' ' ARG . 0.0 OUTLIER -106.01 -40.01 5.81 Favored 'General case' 0 C--O 1.223 -0.327 0 N-CA-C 112.272 0.471 . . . . 0.0 112.272 -179.187 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . 1.068 ' HB2' HG23 ' A' ' 1' ' ' VAL . 9.2 m-85 -49.09 -33.42 11.63 Favored 'General case' 0 CA--C 1.501 -0.926 0 CA-C-O 121.269 0.557 . . . . 0.0 110.832 -179.04 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 5' ' ' ALA . . . . . 0.446 ' N ' HG22 ' A' ' 1' ' ' VAL . . . -48.07 -11.97 0.03 OUTLIER 'General case' 0 C--N 1.303 -1.421 0 CA-C-N 114.981 -1.008 . . . . 0.0 113.655 179.569 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 6' ' ' TRP . . . . . 0.624 ' CE3' ' HB3' ' A' ' 7' ' ' TRP . 11.4 p-90 -121.5 23.04 10.49 Favored 'General case' 0 N--CA 1.476 0.874 0 N-CA-C 113.482 0.919 . . . . 0.0 113.482 179.998 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 7' ' ' TRP . . . . . 0.999 ' NE1' ' HA ' ' A' ' 4' ' ' PHE . 2.7 p-90 -175.06 -26.39 0.01 OUTLIER 'General case' 0 N--CA 1.477 0.912 0 N-CA-C 112.572 0.582 . . . . 0.0 112.572 -179.338 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 8' ' ' TRP . . . . . 0.997 ' HB3' ' HB3' ' A' ' 4' ' ' PHE . 0.0 OUTLIER -48.02 -15.15 0.06 Allowed 'General case' 0 C--N 1.317 -0.815 0 CA-C-O 121.791 0.805 . . . . 0.0 111.958 -179.448 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . 0.806 ' H ' ' HE3' ' A' ' 8' ' ' TRP . . . -107.9 -31.43 8.0 Favored 'General case' 0 N--CA 1.431 -1.379 0 CA-C-N 114.178 -1.373 . . . . 0.0 107.804 179.317 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . 0.619 ' HB3' ' O ' ' A' ' 7' ' ' TRP . 1.3 t80 -49.79 -24.52 2.43 Favored 'General case' 0 N--CA 1.453 -0.282 0 N-CA-C 105.597 -2.001 . . . . 0.0 105.597 174.693 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.582 ' HG ' ' O ' ' A' ' 7' ' ' TRP . 0.3 OUTLIER -95.49 -41.83 8.76 Favored 'General case' 0 N--CA 1.447 -0.591 0 CA-C-N 113.103 -1.862 . . . . 0.0 110.177 178.366 . . . . . . . . 3 3 . 1 . 014 nuclear nobuild full ' A' A ' 12' ' ' ARG . . . . . 0.803 ' HG2' ' HA ' ' A' ' 9' ' ' ALA . 5.2 ptm180 -60.43 -13.98 16.53 Favored 'General case' 0 N--CA 1.464 0.234 0 CA-C-N 116.242 -0.436 . . . . 0.0 111.302 -179.065 . . . . . . . . 2 2 . 1 . 014 nuclear nobuild full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 76.6 ttt180 -56.23 -35.46 67.38 Favored 'General case' 0 C--O 1.249 1.051 0 CA-C-O 118.083 -0.961 . . . . 0.0 110.801 179.654 . . . . . . . . 1 1 . 1 . 014 nuclear nobuild full ' A' A ' 14' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.328 -0.327 1 O-C-N 109.938 -7.976 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 1' ' ' VAL . . . . . 0.582 ' CG1' ' HB2' ' A' ' 4' ' ' PHE . 11.7 p . . . . . 0 N--CA 1.485 1.289 0 CA-C-O 120.682 0.277 . . . . 0.0 110.961 . . . . . . . . . 1 1 . 1 . 015 nuclear nobuild full ' A' A ' 2' ' ' ARG . . . . . 0.501 ' HA ' ' NE ' ' A' ' 2' ' ' ARG . 4.4 mmp_? -60.98 -115.54 0.0 OUTLIER 'General case' 0 CA--C 1.533 0.311 0 CA-C-N 116.182 -0.463 . . . . 0.0 112.014 -179.302 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 3' ' ' ARG . . . . . 0.569 ' HD2' ' H ' ' A' ' 3' ' ' ARG . 9.2 mpt_? -55.19 -43.49 74.43 Favored 'General case' 0 N--CA 1.462 0.153 0 CA-C-O 120.747 0.308 . . . . 0.0 111.728 -178.934 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . 0.851 ' HB3' ' HB3' ' A' ' 8' ' ' TRP . 15.3 m-30 -46.75 -27.65 1.26 Allowed 'General case' 0 C--N 1.323 -0.551 0 CA-C-O 121.207 0.527 . . . . 0.0 111.846 -179.353 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 5' ' ' ALA . . . . . 0.528 ' HB2' ' O ' ' A' ' 1' ' ' VAL . . . -54.12 -42.46 69.47 Favored 'General case' 0 C--N 1.311 -1.065 0 N-CA-C 112.54 0.57 . . . . 0.0 112.54 -179.262 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 6' ' ' TRP . . . . . 0.825 ' CE3' ' HB3' ' A' ' 7' ' ' TRP . 33.6 p-90 -85.35 15.68 4.22 Favored 'General case' 0 N--CA 1.463 0.205 0 N-CA-C 113.04 0.756 . . . . 0.0 113.04 -179.071 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 7' ' ' TRP . . . . . 0.873 ' HA ' ' HB3' ' A' ' 10' ' ' PHE . 31.2 p-90 -167.97 -43.1 0.02 OUTLIER 'General case' 0 N--CA 1.467 0.375 0 N-CA-C 115.012 1.486 . . . . 0.0 115.012 -179.004 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 8' ' ' TRP . . . . . 0.851 ' HB3' ' HB3' ' A' ' 4' ' ' PHE . 0.3 OUTLIER -49.65 -33.85 16.68 Favored 'General case' 0 C--N 1.313 -0.992 0 N-CA-C 106.795 -1.557 . . . . 0.0 106.795 -179.959 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . 0.643 ' HA ' ' HG2' ' A' ' 12' ' ' ARG . . . -75.32 -39.19 59.72 Favored 'General case' 0 N--CA 1.441 -0.877 0 CA-C-N 114.005 -1.452 . . . . 0.0 108.284 177.235 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . 0.873 ' HB3' ' HA ' ' A' ' 7' ' ' TRP . 0.4 OUTLIER -49.09 -29.38 5.11 Favored 'General case' 0 N--CA 1.466 0.357 0 CA-C-N 114.517 -1.22 . . . . 0.0 109.276 177.271 . . . . . . . . 3 3 . 1 . 015 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.796 HD11 ' CZ3' ' A' ' 7' ' ' TRP . 16.7 mt -81.4 -54.95 5.03 Favored 'General case' 0 C--N 1.332 -0.183 0 CA-C-N 115.556 -0.747 . . . . 0.0 111.772 179.643 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 12' ' ' ARG . . . . . 0.643 ' HG2' ' HA ' ' A' ' 9' ' ' ALA . 38.1 ptt85 -53.81 -41.5 67.4 Favored 'General case' 0 C--N 1.333 -0.13 0 CA-C-N 116.033 -0.53 . . . . 0.0 111.658 -178.436 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 13' ' ' ARG . . . . . 0.429 ' HG2' ' O ' ' A' ' 10' ' ' PHE . 38.1 ptt180 -59.06 -28.09 66.13 Favored 'General case' 0 C--O 1.249 1.029 0 CA-C-O 118.038 -0.982 . . . . 0.0 110.898 -179.669 . . . . . . . . 2 2 . 1 . 015 nuclear nobuild full ' A' A ' 14' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.328 -0.344 1 O-C-N 106.127 -10.358 . . . . 0.0 . . . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 1' ' ' VAL . . . . . 0.586 HG21 ' HB2' ' A' ' 4' ' ' PHE . 19.5 m . . . . . 0 N--CA 1.486 1.332 0 CA-C-O 120.648 0.261 . . . . 0.0 111.19 . . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 2' ' ' ARG . . . . . . . . . . . . . 43.4 mmm-85 -70.45 -128.65 0.0 OUTLIER 'General case' 0 C--N 1.331 -0.223 0 CA-C-N 116.437 -0.347 . . . . 0.0 110.07 179.711 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 3' ' ' ARG . . . . . . . . . . . . . 8.3 ptm180 -60.08 -36.51 77.55 Favored 'General case' 0 C--N 1.33 -0.244 0 CA-C-O 121.128 0.49 . . . . 0.0 110.118 179.23 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . 0.808 ' HB3' ' HB3' ' A' ' 8' ' ' TRP . 15.5 m-30 -50.12 -27.69 6.12 Favored 'General case' 0 C--N 1.325 -0.487 0 CA-C-O 121.364 0.602 . . . . 0.0 111.4 179.442 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -54.1 -39.74 66.64 Favored 'General case' 0 C--N 1.31 -1.144 0 CA-C-N 115.878 -0.601 . . . . 0.0 112.471 -179.006 . . . . . . . . 1 1 . 1 . 016 nuclear nobuild full ' A' A ' 6' ' ' TRP . . . . . 0.827 ' CE3' ' HB3' ' A' ' 7' ' ' TRP . 28.9 p-90 -88.64 16.22 6.98 Favored 'General case' 0 CA--C 1.532 0.252 0 N-CA-C 113.191 0.812 . . . . 0.0 113.191 -179.162 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 7' ' ' TRP . . . . . 0.912 ' HA ' ' HB3' ' A' ' 10' ' ' PHE . 31.6 p-90 -168.6 -39.76 0.02 OUTLIER 'General case' 0 N--CA 1.468 0.465 0 N-CA-C 114.621 1.341 . . . . 0.0 114.621 -179.077 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 8' ' ' TRP . . . . . 0.808 ' HB3' ' HB3' ' A' ' 4' ' ' PHE . 0.2 OUTLIER -53.64 -25.86 19.68 Favored 'General case' 0 C--N 1.31 -1.141 0 N-CA-C 106.846 -1.539 . . . . 0.0 106.846 179.696 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . 0.518 ' HA ' ' NE ' ' A' ' 12' ' ' ARG . . . -78.11 -38.1 44.79 Favored 'General case' 0 N--CA 1.438 -1.027 0 CA-C-N 114.003 -1.453 . . . . 0.0 107.612 176.485 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . 0.912 ' HB3' ' HA ' ' A' ' 7' ' ' TRP . 0.1 OUTLIER -54.72 -41.56 70.46 Favored 'General case' 0 CA--C 1.535 0.391 0 CA-C-N 113.687 -1.597 . . . . 0.0 110.861 178.121 . . . . . . . . 3 3 . 1 . 016 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.854 HD12 ' N ' ' A' ' 12' ' ' ARG . 4.5 pp -75.34 -40.55 58.16 Favored 'General case' 0 C--O 1.231 0.127 0 CA-C-N 116.572 -0.285 . . . . 0.0 111.747 -179.205 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 12' ' ' ARG . . . . . 0.854 ' N ' HD12 ' A' ' 11' ' ' LEU . 34.1 ptt85 -78.37 44.25 0.5 Allowed 'General case' 0 N--CA 1.444 -0.744 0 CA-C-O 120.831 0.348 . . . . 0.0 111.464 -179.462 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 13' ' ' ARG . . . . . 0.424 HH11 ' HG3' ' A' ' 13' ' ' ARG . 30.8 ptt85 -63.76 -47.58 80.41 Favored 'General case' 0 C--O 1.25 1.085 0 CA-C-O 118.0 -1.0 . . . . 0.0 111.035 179.885 . . . . . . . . 2 2 . 1 . 016 nuclear nobuild full ' A' A ' 14' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.328 -0.355 0 O-C-N 116.383 -3.948 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 1' ' ' VAL . . . . . . . . . . . . . 12.7 m . . . . . 0 N--CA 1.485 1.299 0 CA-C-O 120.666 0.27 . . . . 0.0 110.966 . . . . . . . . . 0 0 . 1 . 017 nuclear nobuild full ' A' A ' 2' ' ' ARG . . . . . 0.57 ' O ' ' HG3' ' A' ' 3' ' ' ARG . 39.3 ptt180 -87.21 22.95 1.95 Allowed 'General case' 0 C--N 1.327 -0.377 0 N-CA-C 109.844 -0.428 . . . . 0.0 109.844 178.981 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 3' ' ' ARG . . . . . 0.586 ' HA ' ' HE1' ' A' ' 6' ' ' TRP . 67.2 mtp180 -155.84 106.03 2.43 Favored 'General case' 0 C--O 1.232 0.134 0 CA-C-N 115.554 -0.748 . . . . 0.0 110.599 -179.749 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . 0.702 ' N ' ' HD1' ' A' ' 4' ' ' PHE . 0.0 OUTLIER -176.14 -46.89 0.01 OUTLIER 'General case' 0 C--N 1.327 -0.411 0 CA-C-O 121.49 0.662 . . . . 0.0 111.181 179.931 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -61.8 -34.43 75.9 Favored 'General case' 0 C--N 1.314 -0.961 0 CA-C-N 115.691 -0.686 . . . . 0.0 110.785 -179.391 . . . . . . . . 1 1 . 1 . 017 nuclear nobuild full ' A' A ' 6' ' ' TRP . . . . . 0.762 ' CE3' ' HB3' ' A' ' 7' ' ' TRP . 56.5 p-90 -85.14 7.9 20.1 Favored 'General case' 0 CA--C 1.533 0.309 0 N-CA-C 112.497 0.554 . . . . 0.0 112.497 -179.376 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 7' ' ' TRP . . . . . 0.762 ' HB3' ' CE3' ' A' ' 6' ' ' TRP . 3.3 p-90 -175.37 -39.08 0.01 OUTLIER 'General case' 0 N--CA 1.47 0.557 0 N-CA-C 115.267 1.58 . . . . 0.0 115.267 -178.973 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 8' ' ' TRP . . . . . 0.687 ' HB3' ' CA ' ' A' ' 4' ' ' PHE . 1.9 t-105 -49.15 -28.74 4.61 Favored 'General case' 0 C--N 1.314 -0.962 0 N-CA-C 107.854 -1.165 . . . . 0.0 107.854 -179.238 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . 0.608 ' HA ' ' HG2' ' A' ' 12' ' ' ARG . . . -80.82 -37.52 29.95 Favored 'General case' 0 N--CA 1.446 -0.646 0 CA-C-N 114.535 -1.211 . . . . 0.0 108.343 176.334 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . 0.699 ' HB3' ' O ' ' A' ' 7' ' ' TRP . 1.7 t80 -49.5 -50.52 41.23 Favored 'General case' 0 N--CA 1.468 0.445 0 CA-C-N 114.203 -1.362 . . . . 0.0 111.745 178.711 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.866 HD12 ' N ' ' A' ' 12' ' ' ARG . 3.7 pp -78.26 -41.49 33.9 Favored 'General case' 0 CA--C 1.531 0.233 0 N-CA-C 113.197 0.814 . . . . 0.0 113.197 -178.413 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 12' ' ' ARG . . . . . 0.866 ' N ' HD12 ' A' ' 11' ' ' LEU . 38.9 ptt85 -61.03 -20.95 63.13 Favored 'General case' 0 N--CA 1.463 0.179 0 C-N-CA 120.849 -0.341 . . . . 0.0 111.014 -179.285 . . . . . . . . 2 2 . 1 . 017 nuclear nobuild full ' A' A ' 13' ' ' ARG . . . . . 0.524 ' HD3' ' C ' ' A' ' 13' ' ' ARG . 0.0 OUTLIER -54.26 -49.32 69.8 Favored 'General case' 0 C--O 1.249 1.031 0 CA-C-O 118.078 -0.963 . . . . 0.0 110.373 179.605 . . . . . . . . 3 3 . 1 . 017 nuclear nobuild full ' A' A ' 14' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.327 -0.378 0 CA-C-N 119.176 0.898 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 018 nuclear nobuild full ' A' A ' 1' ' ' VAL . . . . . 0.607 HG23 ' N ' ' A' ' 5' ' ' ALA . 35.9 m . . . . . 0 N--CA 1.485 1.301 0 CA-C-O 120.757 0.313 . . . . 0.0 111.226 . . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 2' ' ' ARG . . . . . 0.42 ' HG2' ' N ' ' A' ' 3' ' ' ARG . 56.1 ttp180 -60.62 -113.41 0.0 OUTLIER 'General case' 0 CA--C 1.535 0.385 0 CA-C-N 115.933 -0.576 . . . . 0.0 111.203 -179.625 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 3' ' ' ARG . . . . . 0.572 ' HB3' ' CZ2' ' A' ' 6' ' ' TRP . 77.2 mtp180 -57.82 -42.79 85.04 Favored 'General case' 0 CA--C 1.52 -0.206 0 CA-C-O 120.997 0.427 . . . . 0.0 111.069 -179.744 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . 0.86 ' HB3' ' HB3' ' A' ' 8' ' ' TRP . 11.6 m-30 -43.95 -29.62 0.6 Allowed 'General case' 0 C--N 1.324 -0.541 0 CA-C-N 115.715 -0.675 . . . . 0.0 111.678 -179.52 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 5' ' ' ALA . . . . . 0.607 ' N ' HG23 ' A' ' 1' ' ' VAL . . . -54.02 -42.72 69.42 Favored 'General case' 0 C--N 1.31 -1.122 0 CA-C-N 116.001 -0.545 . . . . 0.0 112.215 -179.439 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 6' ' ' TRP . . . . . 0.848 ' CE3' ' HB3' ' A' ' 7' ' ' TRP . 30.0 p-90 -87.94 16.46 5.91 Favored 'General case' 0 CA--C 1.529 0.163 0 N-CA-C 113.048 0.759 . . . . 0.0 113.048 -179.327 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 7' ' ' TRP . . . . . 0.931 ' HA ' ' HB3' ' A' ' 10' ' ' PHE . 34.9 p-90 -168.29 -40.64 0.02 OUTLIER 'General case' 0 CA--C 1.515 -0.391 0 N-CA-C 114.943 1.461 . . . . 0.0 114.943 -178.787 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 8' ' ' TRP . . . . . 0.86 ' HB3' ' HB3' ' A' ' 4' ' ' PHE . 0.4 OUTLIER -50.28 -30.01 10.94 Favored 'General case' 0 C--N 1.312 -1.045 0 N-CA-C 107.356 -1.349 . . . . 0.0 107.356 -179.696 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . . . . . . . . . . . -77.98 -37.76 46.62 Favored 'General case' 0 N--CA 1.437 -1.084 0 CA-C-N 114.374 -1.285 . . . . 0.0 108.113 177.568 . . . . . . . . 1 1 . 1 . 018 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . 0.931 ' HB3' ' HA ' ' A' ' 7' ' ' TRP . 0.1 OUTLIER -51.28 -48.36 62.27 Favored 'General case' 0 CA--C 1.534 0.358 0 CA-C-N 114.128 -1.396 . . . . 0.0 110.511 178.064 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.725 HD12 ' N ' ' A' ' 12' ' ' ARG . 4.6 pp -65.35 -36.08 82.93 Favored 'General case' 0 C--N 1.332 -0.183 0 CA-C-N 116.302 -0.408 . . . . 0.0 111.644 -179.546 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 12' ' ' ARG . . . . . 0.725 ' N ' HD12 ' A' ' 11' ' ' LEU . 11.3 mtp-105 -51.67 -50.68 59.93 Favored 'General case' 0 C--N 1.332 -0.153 0 CA-C-O 121.03 0.443 . . . . 0.0 110.429 -179.69 . . . . . . . . 2 2 . 1 . 018 nuclear nobuild full ' A' A ' 13' ' ' ARG . . . . . 0.531 ' HD3' ' C ' ' A' ' 13' ' ' ARG . 0.0 OUTLIER -67.69 -47.72 68.61 Favored 'General case' 0 C--O 1.249 1.045 0 CA-C-O 118.082 -0.961 . . . . 0.0 110.521 179.553 . . . . . . . . 3 3 . 1 . 018 nuclear nobuild full ' A' A ' 14' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.328 -0.34 0 CA-C-N 119.27 0.941 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 019 nuclear nobuild full ' A' A ' 1' ' ' VAL . . . . . 0.565 HG22 ' H ' ' A' ' 3' ' ' ARG . 3.2 p . . . . . 0 N--CA 1.486 1.339 0 CA-C-O 121.15 0.5 . . . . 0.0 111.468 . . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 2' ' ' ARG . . . . . 0.648 ' HD2' ' H ' ' A' ' 2' ' ' ARG . 0.2 OUTLIER -136.45 32.39 2.81 Favored 'General case' 0 C--N 1.327 -0.402 0 CA-C-N 115.495 -0.775 . . . . 0.0 109.132 178.959 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 3' ' ' ARG . . . . . 0.565 ' H ' HG22 ' A' ' 1' ' ' VAL . 44.4 mtm-85 -124.91 -44.92 1.91 Allowed 'General case' 0 C--N 1.33 -0.244 0 CA-C-N 114.901 -1.045 . . . . 0.0 110.645 -179.703 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . 0.659 ' HB2' ' HB3' ' A' ' 8' ' ' TRP . 0.0 OUTLIER -38.87 -29.88 0.04 OUTLIER 'General case' 0 C--N 1.329 -0.286 0 N-CA-C 113.061 0.763 . . . . 0.0 113.061 -179.697 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 5' ' ' ALA . . . . . . . . . . . . . . . -60.42 -45.7 92.69 Favored 'General case' 0 C--N 1.318 -0.773 0 N-CA-C 112.239 0.459 . . . . 0.0 112.239 -178.616 . . . . . . . . 1 1 . 1 . 019 nuclear nobuild full ' A' A ' 6' ' ' TRP . . . . . 0.842 ' CE3' ' HB3' ' A' ' 7' ' ' TRP . 41.9 p-90 -80.98 14.47 2.23 Favored 'General case' 0 C--N 1.329 -0.309 0 N-CA-C 112.929 0.715 . . . . 0.0 112.929 -178.962 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 7' ' ' TRP . . . . . 0.842 ' HB3' ' CE3' ' A' ' 6' ' ' TRP . 21.0 p-90 -172.38 -38.53 0.02 OUTLIER 'General case' 0 N--CA 1.468 0.441 0 N-CA-C 116.055 1.872 . . . . 0.0 116.055 -178.869 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 8' ' ' TRP . . . . . 0.659 ' HB3' ' HB2' ' A' ' 4' ' ' PHE . 0.0 OUTLIER -49.82 -30.87 10.56 Favored 'General case' 0 C--N 1.308 -1.212 0 N-CA-C 107.732 -1.21 . . . . 0.0 107.732 -178.978 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . 0.626 ' O ' ' HG2' ' A' ' 12' ' ' ARG . . . -77.28 -36.12 54.55 Favored 'General case' 0 N--CA 1.445 -0.678 0 CA-C-N 114.729 -1.123 . . . . 0.0 108.281 177.031 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . 0.773 ' HB3' ' HA ' ' A' ' 7' ' ' TRP . 0.2 OUTLIER -50.89 -42.87 59.54 Favored 'General case' 0 CA--C 1.534 0.347 0 CA-C-N 114.38 -1.282 . . . . 0.0 110.61 178.272 . . . . . . . . 3 3 . 1 . 019 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.857 HD12 ' N ' ' A' ' 12' ' ' ARG . 4.4 pp -77.38 -40.24 44.46 Favored 'General case' 0 CA--C 1.532 0.286 0 N-CA-C 113.055 0.761 . . . . 0.0 113.055 -178.837 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 12' ' ' ARG . . . . . 0.857 ' N ' HD12 ' A' ' 11' ' ' LEU . 15.3 ptm180 -59.31 -32.02 69.68 Favored 'General case' 0 C--N 1.332 -0.192 0 C-N-CA 121.053 -0.259 . . . . 0.0 111.532 -178.48 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 13' ' ' ARG . . . . . 0.445 ' HG3' ' O ' ' A' ' 9' ' ' ALA . 99.5 mtt180 -53.59 -28.21 30.95 Favored 'General case' 0 C--O 1.249 1.058 0 CA-C-O 118.064 -0.97 . . . . 0.0 110.925 179.859 . . . . . . . . 2 2 . 1 . 019 nuclear nobuild full ' A' A ' 14' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.328 -0.348 0 O-C-N 120.024 -1.673 . . . . 0.0 . . . . . . . . . . 0 0 . 1 . 020 nuclear nobuild full ' A' A ' 1' ' ' VAL . . . . . 0.968 HG23 ' HB2' ' A' ' 4' ' ' PHE . 12.2 p . . . . . 0 N--CA 1.484 1.269 0 CA-C-O 121.321 0.581 . . . . 0.0 110.805 . . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 2' ' ' ARG . . . . . 0.605 ' HD2' ' NH1' ' A' ' 3' ' ' ARG . 36.7 ttm180 -63.11 -52.56 62.11 Favored 'General case' 0 C--N 1.329 -0.31 0 CA-C-N 116.199 -0.455 . . . . 0.0 110.329 179.85 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 3' ' ' ARG . . . . . 0.605 ' NH1' ' HD2' ' A' ' 2' ' ' ARG . 8.7 mpt_? -88.43 -46.26 9.29 Favored 'General case' 0 C--N 1.331 -0.206 0 CA-C-N 116.164 -0.471 . . . . 0.0 110.798 179.253 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 4' ' ' PHE . . . . . 0.968 ' HB2' HG23 ' A' ' 1' ' ' VAL . 15.0 m-30 -48.38 -25.93 1.84 Allowed 'General case' 0 C--N 1.325 -0.491 0 CA-C-O 121.337 0.589 . . . . 0.0 111.477 -179.678 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 5' ' ' ALA . . . . . 0.464 ' N ' HG22 ' A' ' 1' ' ' VAL . . . -56.11 -42.67 77.18 Favored 'General case' 0 C--N 1.311 -1.087 0 CA-C-N 115.76 -0.654 . . . . 0.0 112.296 -179.455 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 6' ' ' TRP . . . . . 0.828 ' CE3' ' HB3' ' A' ' 7' ' ' TRP . 34.0 p-90 -84.44 13.54 5.36 Favored 'General case' 0 CA--C 1.529 0.157 0 N-CA-C 112.994 0.739 . . . . 0.0 112.994 -179.205 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 7' ' ' TRP . . . . . 0.954 ' HA ' ' HB3' ' A' ' 10' ' ' PHE . 28.8 p-90 -164.61 -45.35 0.03 OUTLIER 'General case' 0 CA--C 1.513 -0.458 0 N-CA-C 114.913 1.449 . . . . 0.0 114.913 -179.277 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 8' ' ' TRP . . . . . 0.803 ' HB3' ' HB3' ' A' ' 4' ' ' PHE . 0.0 OUTLIER -50.4 -34.17 23.41 Favored 'General case' 0 C--N 1.312 -1.027 0 N-CA-C 106.843 -1.54 . . . . 0.0 106.843 179.599 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 9' ' ' ALA . . . . . 0.721 ' HA ' ' HG2' ' A' ' 12' ' ' ARG . . . -75.61 -38.46 58.97 Favored 'General case' 0 N--CA 1.443 -0.788 0 CA-C-N 113.936 -1.484 . . . . 0.0 108.34 177.349 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 10' ' ' PHE . . . . . 0.954 ' HB3' ' HA ' ' A' ' 7' ' ' TRP . 0.2 OUTLIER -51.4 -32.76 27.41 Favored 'General case' 0 N--CA 1.463 0.223 0 CA-C-N 114.395 -1.275 . . . . 0.0 109.328 177.466 . . . . . . . . 3 3 . 1 . 020 nuclear nobuild full ' A' A ' 11' ' ' LEU . . . . . 0.693 HD11 ' CZ3' ' A' ' 7' ' ' TRP . 25.8 mt -79.67 -58.22 3.29 Favored 'General case' 0 C--N 1.331 -0.233 0 CA-C-N 115.637 -0.71 . . . . 0.0 111.717 179.802 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 12' ' ' ARG . . . . . 0.721 ' HG2' ' HA ' ' A' ' 9' ' ' ALA . 16.4 ptm180 -51.26 -31.82 22.29 Favored 'General case' 0 N--CA 1.461 0.095 0 CA-C-O 121.2 0.524 . . . . 0.0 110.31 -179.48 . . . . . . . . 2 2 . 1 . 020 nuclear nobuild full ' A' A ' 13' ' ' ARG . . . . . . . . . . . . . 76.2 ttt180 -54.51 -54.93 34.59 Favored 'General case' 0 C--O 1.25 1.084 0 CA-C-O 118.102 -0.951 . . . . 0.0 111.06 179.484 . . . . . . . . 1 1 . 1 . 020 nuclear nobuild full ' A' A ' 14' ' ' NH2 . . . . . . . . . . . . . . . . . . . . 0 C--N 1.329 -0.318 0 O-C-N 120.441 -1.412 . . . . 0.0 . . . . . . . . . . 0 0 . 1 stop_ save_