data_2dx2_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 2dx2 _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' ' ' TYR . . . . . 0.412 ' OH ' ' NE2' ' A' ' 7' ' ' HIS . 15.6 t80 . . . . . 0 N--CA 1.452 -0.331 0 CA-C-O 120.518 0.199 . . . . 0.0 111.003 . . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 4' ' ' TRP . . . . . . . . . . . . . 0.4 OUTLIER -54.87 -28.07 47.46 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.481 1.113 . . . . 0.0 107.998 179.942 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 1.1 tp -59.89 -18.02 41.53 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.482 1.114 . . . . 0.0 109.34 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -80.58 -15.21 57.19 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.456 1.097 . . . . 0.0 109.309 179.974 . . . . . . . . 1 1 . 1 . 001 nuclear orig core ' A' A ' 7' ' ' HIS . . . . . 0.472 ' O ' ' CB ' ' A' ' 10' ' ' ALA . 98.8 m-70 -130.27 16.49 5.54 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.474 1.109 . . . . 0.0 109.614 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . 0.428 ' O ' ' C ' ' A' ' 9' ' ' LYS . . . -41.02 -78.54 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.526 1.141 . . . . 0.0 109.32 179.982 . . . . . . . . 2 2 . 1 . 001 nuclear orig core ' A' A ' 9' ' ' LYS . . . . . 0.428 ' C ' ' O ' ' A' ' 8' ' ' ALA . 0.2 OUTLIER -38.36 -46.52 1.13 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.51 1.131 . . . . 0.0 109.342 179.994 . . . . . . . . 3 3 . 1 . 001 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . 0.472 ' CB ' ' O ' ' A' ' 7' ' ' HIS . . . . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.546 1.154 . . . . 0.0 109.322 179.964 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 3' ' ' TYR . . . . . . . . . . . . . 15.9 t80 . . . . . 0 N--CA 1.454 -0.274 0 CA-C-O 120.469 0.176 . . . . 0.0 111.0 . . . . . . . . . 0 0 . 1 . 002 nuclear orig core ' A' A ' 4' ' ' TRP . . . . . . . . . . . . . 0.3 OUTLIER -52.06 -31.3 29.53 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.533 1.145 . . . . 0.0 108.001 179.996 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 1.2 tp -56.82 -18.97 14.82 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.479 1.112 . . . . 0.0 109.325 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -79.56 -15.67 57.27 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.433 1.083 . . . . 0.0 109.337 179.965 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 98.7 m-70 -130.26 17.24 5.5 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.491 1.12 . . . . 0.0 109.607 179.957 . . . . . . . . 1 1 . 1 . 002 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . 0.426 ' O ' ' C ' ' A' ' 9' ' ' LYS . . . -45.12 -78.53 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.497 1.123 . . . . 0.0 109.318 179.981 . . . . . . . . 2 2 . 1 . 002 nuclear orig core ' A' A ' 9' ' ' LYS . . . . . 0.426 ' C ' ' O ' ' A' ' 8' ' ' ALA . 0.0 OUTLIER -38.4 -46.89 1.18 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.43 1.081 . . . . 0.0 109.264 -179.98 . . . . . . . . 3 3 . 1 . 002 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.526 0 O-C-N 124.523 1.14 . . . . 0.0 109.271 -179.977 . . . . . . . . 0 0 . 1 . 003 nuclear orig core ' A' A ' 3' ' ' TYR . . . . . 0.419 ' OH ' ' NE2' ' A' ' 7' ' ' HIS . 4.1 t80 . . . . . 0 N--CA 1.453 -0.315 0 CA-C-O 120.456 0.169 . . . . 0.0 110.985 . . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 4' ' ' TRP . . . . . . . . . . . . . 0.3 OUTLIER -53.78 -29.22 39.27 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.498 1.124 . . . . 0.0 107.981 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 1.4 tp -58.48 -18.79 31.74 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.484 1.115 . . . . 0.0 109.301 -179.986 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -79.58 -15.11 58.25 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.504 1.127 . . . . 0.0 109.314 -179.974 . . . . . . . . 1 1 . 1 . 003 nuclear orig core ' A' A ' 7' ' ' HIS . . . . . 0.419 ' NE2' ' OH ' ' A' ' 3' ' ' TYR . 98.8 m-70 -129.99 16.9 5.67 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 0.0 109.578 179.974 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . 0.419 ' O ' ' C ' ' A' ' 9' ' ' LYS . . . -55.38 -79.6 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.528 1.142 . . . . 0.0 109.289 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 9' ' ' LYS . . . . . 0.419 ' C ' ' O ' ' A' ' 8' ' ' ALA . 4.0 mptt -38.3 -46.51 1.11 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.517 1.136 . . . . 0.0 109.331 179.977 . . . . . . . . 2 2 . 1 . 003 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.557 1.161 . . . . 0.0 109.328 179.99 . . . . . . . . 0 0 . 1 . 004 nuclear orig core ' A' A ' 3' ' ' TYR . . . . . 0.476 ' CD1' ' O ' ' A' ' 3' ' ' TYR . 1.6 t80 . . . . . 0 N--CA 1.453 -0.304 0 CA-C-O 120.514 0.197 . . . . 0.0 111.001 . . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 4' ' ' TRP . . . . . . . . . . . . . 0.3 OUTLIER -51.97 -30.71 26.04 Favored 'General case' 0 C--N 1.325 -0.463 0 N-CA-C 107.993 -1.114 . . . . 0.0 107.993 179.978 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 2.1 tp -56.91 -19.27 16.93 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.523 1.14 . . . . 0.0 109.306 -179.988 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -79.33 -14.7 58.82 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.462 1.101 . . . . 0.0 109.297 179.995 . . . . . . . . 1 1 . 1 . 004 nuclear orig core ' A' A ' 7' ' ' HIS . . . . . 0.441 ' NE2' ' OH ' ' A' ' 3' ' ' TYR . 98.7 m-70 -131.64 17.5 4.79 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.5 1.125 . . . . 0.0 109.589 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . 0.425 ' O ' ' C ' ' A' ' 9' ' ' LYS . . . -62.5 -81.52 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.436 1.085 . . . . 0.0 109.327 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear orig core ' A' A ' 9' ' ' LYS . . . . . 0.425 ' C ' ' O ' ' A' ' 8' ' ' ALA . 0.0 OUTLIER -38.38 -45.89 1.06 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.518 1.137 . . . . 0.0 109.256 -179.991 . . . . . . . . 3 3 . 1 . 004 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.509 0 O-C-N 124.495 1.122 . . . . 0.0 109.271 -179.989 . . . . . . . . 0 0 . 1 . 005 nuclear orig core ' A' A ' 3' ' ' TYR . . . . . 0.445 ' CD1' ' O ' ' A' ' 3' ' ' TYR . 2.8 t80 . . . . . 0 N--CA 1.453 -0.298 0 CA-C-O 120.492 0.187 . . . . 0.0 110.958 . . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 4' ' ' TRP . . . . . 0.432 ' O ' ' N ' ' A' ' 8' ' ' ALA . 0.4 OUTLIER -59.63 -23.54 63.09 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.504 1.128 . . . . 0.0 108.039 179.996 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 4.3 mp -58.26 -19.28 33.02 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.489 1.118 . . . . 0.0 109.295 -179.973 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -80.39 -16.22 54.98 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.445 1.091 . . . . 0.0 109.34 179.957 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 98.9 m-70 -131.22 16.52 5.03 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.504 1.128 . . . . 0.0 109.611 179.962 . . . . . . . . 1 1 . 1 . 005 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . 0.432 ' N ' ' O ' ' A' ' 4' ' ' TRP . . . -46.82 -77.65 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.51 1.131 . . . . 0.0 109.312 179.97 . . . . . . . . 2 2 . 1 . 005 nuclear orig core ' A' A ' 9' ' ' LYS . . . . . 0.43 ' C ' ' O ' ' A' ' 8' ' ' ALA . 0.0 OUTLIER -38.33 -47.19 1.19 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.467 1.105 . . . . 0.0 109.271 -179.981 . . . . . . . . 3 3 . 1 . 005 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.449 0 O-C-N 124.461 1.1 . . . . 0.0 109.299 -179.993 . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 3' ' ' TYR . . . . . . . . . . . . . 11.3 t80 . . . . . 0 N--CA 1.452 -0.346 0 CA-C-O 120.533 0.206 . . . . 0.0 111.032 . . . . . . . . . 0 0 . 1 . 006 nuclear orig core ' A' A ' 4' ' ' TRP . . . . . 0.443 ' O ' ' N ' ' A' ' 8' ' ' ALA . 0.3 OUTLIER -55.75 -26.74 47.2 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.52 1.137 . . . . 0.0 108.046 179.941 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 1.3 tp -60.72 -16.09 36.04 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.475 1.11 . . . . 0.0 109.29 179.996 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -87.07 -3.72 59.1 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.457 1.098 . . . . 0.0 109.316 179.975 . . . . . . . . 1 1 . 1 . 006 nuclear orig core ' A' A ' 7' ' ' HIS . . . . . 0.476 ' O ' ' CB ' ' A' ' 10' ' ' ALA . 18.0 m170 -147.95 19.68 1.13 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.495 1.122 . . . . 0.0 109.574 179.979 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . 0.443 ' N ' ' O ' ' A' ' 4' ' ' TRP . . . -38.98 -78.41 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.521 1.138 . . . . 0.0 109.309 179.955 . . . . . . . . 2 2 . 1 . 006 nuclear orig core ' A' A ' 9' ' ' LYS . . . . . 0.405 ' O ' ' C ' ' A' ' 10' ' ' ALA . 0.6 OUTLIER -48.53 -40.64 27.59 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.515 1.134 . . . . 0.0 109.337 -179.983 . . . . . . . . 3 3 . 1 . 006 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . 0.476 ' CB ' ' O ' ' A' ' 7' ' ' HIS . . . . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.51 1.131 . . . . 0.0 109.267 -179.98 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 3' ' ' TYR . . . . . . . . . . . . . 9.1 t80 . . . . . 0 N--CA 1.453 -0.304 0 CA-C-O 120.517 0.199 . . . . 0.0 111.031 . . . . . . . . . 0 0 . 1 . 007 nuclear orig core ' A' A ' 4' ' ' TRP . . . . . 0.406 ' O ' ' N ' ' A' ' 7' ' ' HIS . 0.1 OUTLIER -59.77 -18.93 47.09 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.513 1.133 . . . . 0.0 107.995 179.992 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 5.8 mp -55.04 -24.26 23.95 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.499 1.124 . . . . 0.0 109.314 179.976 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -77.21 -18.37 57.76 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.459 1.099 . . . . 0.0 109.327 179.945 . . . . . . . . 1 1 . 1 . 007 nuclear orig core ' A' A ' 7' ' ' HIS . . . . . 0.406 ' N ' ' O ' ' A' ' 4' ' ' TRP . 96.3 m-70 -120.22 17.07 12.35 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.459 1.099 . . . . 0.0 109.632 179.952 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . 0.422 ' O ' ' C ' ' A' ' 9' ' ' LYS . . . -46.05 -80.62 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.483 1.114 . . . . 0.0 109.312 179.974 . . . . . . . . 2 2 . 1 . 007 nuclear orig core ' A' A ' 9' ' ' LYS . . . . . 0.422 ' C ' ' O ' ' A' ' 8' ' ' ALA . 0.3 OUTLIER -38.25 -46.23 1.06 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.519 1.137 . . . . 0.0 109.311 179.957 . . . . . . . . 3 3 . 1 . 007 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.507 1.13 . . . . 0.0 109.322 -180.0 . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 3' ' ' TYR . . . . . . . . . . . . . 10.4 t80 . . . . . 0 N--CA 1.453 -0.295 0 CA-C-O 120.542 0.21 . . . . 0.0 111.034 . . . . . . . . . 0 0 . 1 . 008 nuclear orig core ' A' A ' 4' ' ' TRP . . . . . 0.45 ' O ' ' N ' ' A' ' 8' ' ' ALA . 0.6 OUTLIER -56.56 -27.37 57.58 Favored 'General case' 0 C--N 1.326 -0.452 0 N-CA-C 108.018 -1.104 . . . . 0.0 108.018 179.96 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 2.0 tp -55.12 -21.91 14.8 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.498 1.124 . . . . 0.0 109.307 -179.986 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -77.13 -19.42 56.95 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.495 1.122 . . . . 0.0 109.297 -179.964 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 99.1 m-70 -128.69 17.46 6.33 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.456 1.098 . . . . 0.0 109.619 179.988 . . . . . . . . 1 1 . 1 . 008 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . 0.45 ' N ' ' O ' ' A' ' 4' ' ' TRP . . . -62.54 -83.36 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.524 1.14 . . . . 0.0 109.28 -179.973 . . . . . . . . 2 2 . 1 . 008 nuclear orig core ' A' A ' 9' ' ' LYS . . . . . 0.426 ' C ' ' O ' ' A' ' 8' ' ' ALA . 0.0 OUTLIER -38.33 -45.24 0.97 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.481 1.113 . . . . 0.0 109.279 -179.945 . . . . . . . . 3 3 . 1 . 008 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.517 1.135 . . . . 0.0 109.315 179.941 . . . . . . . . 0 0 . 1 . 009 nuclear orig core ' A' A ' 3' ' ' TYR . . . . . 0.426 ' OH ' ' NE2' ' A' ' 7' ' ' HIS . 2.3 t80 . . . . . 0 N--CA 1.452 -0.33 0 CA-C-O 120.458 0.17 . . . . 0.0 111.001 . . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 4' ' ' TRP . . . . . . . . . . . . . 0.2 OUTLIER -52.95 -31.06 38.3 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.565 1.166 . . . . 0.0 108.018 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 1.5 tp -56.26 -18.97 12.06 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.499 1.125 . . . . 0.0 109.296 -179.984 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -79.46 -13.8 59.34 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.501 1.125 . . . . 0.0 109.31 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear orig core ' A' A ' 7' ' ' HIS . . . . . 0.426 ' NE2' ' OH ' ' A' ' 3' ' ' TYR . 98.7 m-70 -132.05 17.53 4.59 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.507 1.129 . . . . 0.0 109.58 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . 0.433 ' O ' ' C ' ' A' ' 9' ' ' LYS . . . -49.07 -77.97 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.484 1.115 . . . . 0.0 109.261 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear orig core ' A' A ' 9' ' ' LYS . . . . . 0.433 ' C ' ' O ' ' A' ' 8' ' ' ALA . 0.0 OUTLIER -38.29 -46.75 1.13 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.483 1.115 . . . . 0.0 109.276 -179.996 . . . . . . . . 3 3 . 1 . 009 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.467 1.105 . . . . 0.0 109.296 -179.956 . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 3' ' ' TYR . . . . . . . . . . . . . 8.5 t80 . . . . . 0 N--CA 1.453 -0.311 0 CA-C-O 120.484 0.183 . . . . 0.0 110.98 . . . . . . . . . 0 0 . 1 . 010 nuclear orig core ' A' A ' 4' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -64.52 -21.11 66.59 Favored 'General case' 0 C--N 1.325 -0.467 0 N-CA-C 108.003 -1.11 . . . . 0.0 108.003 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -54.95 -24.33 23.33 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.508 1.13 . . . . 0.0 109.268 -179.984 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -76.96 -18.62 58.13 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.506 1.129 . . . . 0.0 109.306 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 98.5 m-70 -124.64 16.93 8.8 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.488 1.117 . . . . 0.0 109.598 179.989 . . . . . . . . 1 1 . 1 . 010 nuclear orig core ' A' A ' 8' ' ' ALA . . . . . 0.424 ' O ' ' C ' ' A' ' 9' ' ' LYS . . . -46.52 -79.42 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.469 1.106 . . . . 0.0 109.299 179.976 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 9' ' ' LYS . . . . . 0.424 ' C ' ' O ' ' A' ' 8' ' ' ALA . 1.4 mmtt -38.26 -46.57 1.1 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.53 1.144 . . . . 0.0 109.322 -179.975 . . . . . . . . 2 2 . 1 . 010 nuclear orig core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.326 -0.452 0 O-C-N 124.499 1.124 . . . . 0.0 109.315 179.981 . . . . . . . . 0 0 . 1 . 001 nuclear orig full ' A' A ' 1' ' ' ILE . . . . . 0.554 HD12 ' CE3' ' A' ' 4' ' ' TRP . 2.3 pp . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 109.319 -0.622 . . . . 0.0 109.319 . . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -113.02 -13.1 13.13 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.49 1.119 . . . . 0.0 109.27 -179.973 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 3' ' ' TYR . . . . . 0.412 ' OH ' ' NE2' ' A' ' 7' ' ' HIS . 15.6 t80 -60.54 -19.24 56.65 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.441 1.088 . . . . 0.0 111.003 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 4' ' ' TRP . . . . . 0.554 ' CE3' HD12 ' A' ' 1' ' ' ILE . 0.4 OUTLIER -54.87 -28.07 47.46 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.481 1.113 . . . . 0.0 107.998 179.942 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 1.1 tp -59.89 -18.02 41.53 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.482 1.114 . . . . 0.0 109.34 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -80.58 -15.21 57.19 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.456 1.097 . . . . 0.0 109.309 179.974 . . . . . . . . 1 1 . 1 . 001 nuclear orig full ' A' A ' 7' ' ' HIS . . . . . 0.472 ' O ' ' CB ' ' A' ' 10' ' ' ALA . 98.8 m-70 -130.27 16.49 5.54 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.474 1.109 . . . . 0.0 109.614 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . 0.428 ' O ' ' C ' ' A' ' 9' ' ' LYS . . . -41.02 -78.54 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.526 1.141 . . . . 0.0 109.32 179.982 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . 0.428 ' C ' ' O ' ' A' ' 8' ' ' ALA . 0.2 OUTLIER -38.36 -46.52 1.13 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.51 1.131 . . . . 0.0 109.342 179.994 . . . . . . . . 3 3 . 1 . 001 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . 0.472 ' CB ' ' O ' ' A' ' 7' ' ' HIS . . . -41.11 119.45 1.17 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.546 1.154 . . . . 0.0 109.322 179.964 . . . . . . . . 2 2 . 1 . 001 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.001 0 O-C-N 124.542 1.151 . . . . 0.0 110.995 179.985 . . . . . . . . 0 0 . 1 . 002 nuclear orig full ' A' A ' 1' ' ' ILE . . . . . 0.701 ' CD1' ' CE3' ' A' ' 4' ' ' TRP . 0.8 OUTLIER . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 109.31 -0.626 . . . . 0.0 109.31 . . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -113.02 -13.26 13.11 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.521 1.138 . . . . 0.0 109.292 -179.97 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 3' ' ' TYR . . . . . . . . . . . . . 15.9 t80 -60.89 -22.17 64.04 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.497 1.123 . . . . 0.0 111.0 -179.962 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 4' ' ' TRP . . . . . 0.701 ' CE3' ' CD1' ' A' ' 1' ' ' ILE . 0.3 OUTLIER -52.06 -31.3 29.53 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.533 1.145 . . . . 0.0 108.001 179.996 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 1.2 tp -56.82 -18.97 14.82 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.479 1.112 . . . . 0.0 109.325 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -79.56 -15.67 57.27 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.433 1.083 . . . . 0.0 109.337 179.965 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 98.7 m-70 -130.26 17.24 5.5 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.491 1.12 . . . . 0.0 109.607 179.957 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . 0.426 ' O ' ' C ' ' A' ' 9' ' ' LYS . . . -45.12 -78.53 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.497 1.123 . . . . 0.0 109.318 179.981 . . . . . . . . 2 2 . 1 . 002 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . 0.426 ' C ' ' O ' ' A' ' 8' ' ' ALA . 0.0 OUTLIER -38.4 -46.89 1.18 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.43 1.081 . . . . 0.0 109.264 -179.98 . . . . . . . . 3 3 . 1 . 002 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -40.51 136.93 1.21 Allowed 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.523 1.14 . . . . 0.0 109.271 -179.977 . . . . . . . . 1 1 . 1 . 002 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.007 0 O-C-N 124.488 1.117 . . . . 0.0 110.989 179.963 . . . . . . . . 0 0 . 1 . 003 nuclear orig full ' A' A ' 1' ' ' ILE . . . . . 0.652 ' CD1' ' CE3' ' A' ' 4' ' ' TRP . 0.9 OUTLIER . . . . . 0 N--CA 1.452 -0.33 0 N-CA-C 109.276 -0.639 . . . . 0.0 109.276 . . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -113.9 -11.83 12.76 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.506 1.129 . . . . 0.0 109.266 -179.974 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 3' ' ' TYR . . . . . 0.419 ' OH ' ' NE2' ' A' ' 7' ' ' HIS . 4.1 t80 -60.25 -20.54 59.37 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.553 1.158 . . . . 0.0 110.985 -179.98 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 4' ' ' TRP . . . . . 0.652 ' CE3' ' CD1' ' A' ' 1' ' ' ILE . 0.3 OUTLIER -53.78 -29.22 39.27 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.498 1.124 . . . . 0.0 107.981 179.993 . . . . . . . . 3 3 . 1 . 003 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 1.4 tp -58.48 -18.79 31.74 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.484 1.115 . . . . 0.0 109.301 -179.986 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -79.58 -15.11 58.25 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.504 1.127 . . . . 0.0 109.314 -179.974 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 7' ' ' HIS . . . . . 0.419 ' NE2' ' OH ' ' A' ' 3' ' ' TYR . 98.8 m-70 -129.99 16.9 5.67 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 0.0 109.578 179.974 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . 0.419 ' O ' ' C ' ' A' ' 9' ' ' LYS . . . -55.38 -79.6 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.528 1.142 . . . . 0.0 109.289 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . 0.419 ' C ' ' O ' ' A' ' 8' ' ' ALA . 4.0 mptt -38.3 -46.51 1.11 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.517 1.136 . . . . 0.0 109.331 179.977 . . . . . . . . 2 2 . 1 . 003 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -40.48 114.89 0.5 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.557 1.161 . . . . 0.0 109.328 179.99 . . . . . . . . 1 1 . 1 . 003 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.969 0 O-C-N 124.448 1.093 . . . . 0.0 110.998 -179.967 . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 1' ' ' ILE . . . . . . . . . . . . . 1.3 pp . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 109.287 -0.635 . . . . 0.0 109.287 . . . . . . . . . 0 0 . 1 . 004 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -75.81 -9.7 58.82 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.462 1.101 . . . . 0.0 109.295 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 3' ' ' TYR . . . . . 0.476 ' CD1' ' O ' ' A' ' 3' ' ' TYR . 1.6 t80 -58.73 -22.76 58.44 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.511 1.132 . . . . 0.0 111.001 179.993 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 4' ' ' TRP . . . . . . . . . . . . . 0.3 OUTLIER -51.97 -30.71 26.04 Favored 'General case' 0 C--N 1.325 -0.463 0 N-CA-C 107.993 -1.114 . . . . 0.0 107.993 179.978 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 2.1 tp -56.91 -19.27 16.93 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.523 1.14 . . . . 0.0 109.306 -179.988 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -79.33 -14.7 58.82 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.462 1.101 . . . . 0.0 109.297 179.995 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 7' ' ' HIS . . . . . 0.441 ' NE2' ' OH ' ' A' ' 3' ' ' TYR . 98.7 m-70 -131.64 17.5 4.79 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.5 1.125 . . . . 0.0 109.589 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . 0.425 ' O ' ' C ' ' A' ' 9' ' ' LYS . . . -62.5 -81.52 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.436 1.085 . . . . 0.0 109.327 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . 0.425 ' C ' ' O ' ' A' ' 8' ' ' ALA . 0.0 OUTLIER -38.38 -45.89 1.06 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.518 1.137 . . . . 0.0 109.256 -179.991 . . . . . . . . 3 3 . 1 . 004 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -40.41 144.7 0.21 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.495 1.122 . . . . 0.0 109.271 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.003 0 O-C-N 124.525 1.14 . . . . 0.0 111.008 179.987 . . . . . . . . 0 0 . 1 . 005 nuclear orig full ' A' A ' 1' ' ' ILE . . . . . 0.559 HD12 ' CE3' ' A' ' 4' ' ' TRP . 2.6 pp . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 109.298 -0.63 . . . . 0.0 109.298 . . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -105.36 -8.28 18.3 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.473 1.108 . . . . 0.0 109.302 -179.974 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 3' ' ' TYR . . . . . 0.445 ' CD1' ' O ' ' A' ' 3' ' ' TYR . 2.8 t80 -57.82 -16.55 11.93 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.463 1.102 . . . . 0.0 110.958 179.988 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 4' ' ' TRP . . . . . 0.559 ' CE3' HD12 ' A' ' 1' ' ' ILE . 0.4 OUTLIER -59.63 -23.54 63.09 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.504 1.128 . . . . 0.0 108.039 179.996 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 4.3 mp -58.26 -19.28 33.02 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.489 1.118 . . . . 0.0 109.295 -179.973 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -80.39 -16.22 54.98 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.445 1.091 . . . . 0.0 109.34 179.957 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 98.9 m-70 -131.22 16.52 5.03 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.504 1.128 . . . . 0.0 109.611 179.962 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . 0.432 ' N ' ' O ' ' A' ' 4' ' ' TRP . . . -46.82 -77.65 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.51 1.131 . . . . 0.0 109.312 179.97 . . . . . . . . 2 2 . 1 . 005 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . 0.43 ' C ' ' O ' ' A' ' 8' ' ' ALA . 0.0 OUTLIER -38.33 -47.19 1.19 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.467 1.105 . . . . 0.0 109.271 -179.981 . . . . . . . . 3 3 . 1 . 005 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -40.6 -60.99 1.01 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.461 1.1 . . . . 0.0 109.299 -179.993 . . . . . . . . 1 1 . 1 . 005 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.017 0 O-C-N 124.556 1.16 . . . . 0.0 110.995 -179.962 . . . . . . . . 0 0 . 1 . 006 nuclear orig full ' A' A ' 1' ' ' ILE . . . . . 0.702 ' CD1' ' CE3' ' A' ' 4' ' ' TRP . 0.9 OUTLIER . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 109.297 -0.631 . . . . 0.0 109.297 . . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -113.59 -12.18 12.91 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.443 1.089 . . . . 0.0 109.354 179.985 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 3' ' ' TYR . . . . . . . . . . . . . 11.3 t80 -60.93 -18.62 57.86 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.458 1.099 . . . . 0.0 111.032 -179.975 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 4' ' ' TRP . . . . . 0.702 ' CE3' ' CD1' ' A' ' 1' ' ' ILE . 0.3 OUTLIER -55.75 -26.74 47.2 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.52 1.137 . . . . 0.0 108.046 179.941 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 1.3 tp -60.72 -16.09 36.04 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.475 1.11 . . . . 0.0 109.29 179.996 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -87.07 -3.72 59.1 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.457 1.098 . . . . 0.0 109.316 179.975 . . . . . . . . 1 1 . 1 . 006 nuclear orig full ' A' A ' 7' ' ' HIS . . . . . 0.476 ' O ' ' CB ' ' A' ' 10' ' ' ALA . 18.0 m170 -147.95 19.68 1.13 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.495 1.122 . . . . 0.0 109.574 179.979 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . 0.443 ' N ' ' O ' ' A' ' 4' ' ' TRP . . . -38.98 -78.41 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.521 1.138 . . . . 0.0 109.309 179.955 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . 0.405 ' O ' ' C ' ' A' ' 10' ' ' ALA . 0.6 OUTLIER -48.53 -40.64 27.59 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.515 1.134 . . . . 0.0 109.337 -179.983 . . . . . . . . 3 3 . 1 . 006 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . 0.476 ' CB ' ' O ' ' A' ' 7' ' ' HIS . . . -39.91 -57.32 1.62 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.51 1.131 . . . . 0.0 109.267 -179.98 . . . . . . . . 2 2 . 1 . 006 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.982 0 O-C-N 124.52 1.137 . . . . 0.0 111.037 -179.998 . . . . . . . . 0 0 . 1 . 007 nuclear orig full ' A' A ' 1' ' ' ILE . . . . . 0.628 ' CD1' ' CD2' ' A' ' 4' ' ' TRP . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.325 0 N-CA-C 109.343 -0.614 . . . . 0.0 109.343 . . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . 0.534 ' ND2' ' H ' ' A' ' 3' ' ' TYR . 0.7 OUTLIER -54.77 -44.18 73.45 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.463 1.102 . . . . 0.0 109.238 -179.951 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 3' ' ' TYR . . . . . 0.534 ' H ' ' ND2' ' A' ' 2' ' ' ASN . 9.1 t80 -69.95 -22.53 63.16 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.496 1.123 . . . . 0.0 111.031 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 4' ' ' TRP . . . . . 0.628 ' CD2' ' CD1' ' A' ' 1' ' ' ILE . 0.1 OUTLIER -59.77 -18.93 47.09 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.513 1.133 . . . . 0.0 107.995 179.992 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 5.8 mp -55.04 -24.26 23.95 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.499 1.124 . . . . 0.0 109.314 179.976 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -77.21 -18.37 57.76 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.459 1.099 . . . . 0.0 109.327 179.945 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 7' ' ' HIS . . . . . 0.406 ' N ' ' O ' ' A' ' 4' ' ' TRP . 96.3 m-70 -120.22 17.07 12.35 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.459 1.099 . . . . 0.0 109.632 179.952 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . 0.422 ' O ' ' C ' ' A' ' 9' ' ' LYS . . . -46.05 -80.62 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.483 1.114 . . . . 0.0 109.312 179.974 . . . . . . . . 2 2 . 1 . 007 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . 0.422 ' C ' ' O ' ' A' ' 8' ' ' ALA . 0.3 OUTLIER -38.25 -46.23 1.06 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.519 1.137 . . . . 0.0 109.311 179.957 . . . . . . . . 3 3 . 1 . 007 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -40.5 -65.63 0.39 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.507 1.13 . . . . 0.0 109.322 -180.0 . . . . . . . . 1 1 . 1 . 007 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.016 0 O-C-N 124.503 1.127 . . . . 0.0 111.005 179.994 . . . . . . . . 0 0 . 1 . 008 nuclear orig full ' A' A ' 1' ' ' ILE . . . . . 0.709 ' CD1' ' CE3' ' A' ' 4' ' ' TRP . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.281 0 N-CA-C 109.243 -0.651 . . . . 0.0 109.243 . . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . 0.514 ' ND2' ' H ' ' A' ' 3' ' ' TYR . 0.7 OUTLIER -50.78 -44.07 58.71 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.473 1.108 . . . . 0.0 109.336 179.963 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 3' ' ' TYR . . . . . 0.514 ' H ' ' ND2' ' A' ' 2' ' ' ASN . 10.4 t80 -70.7 -22.23 62.48 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.519 1.137 . . . . 0.0 111.034 179.952 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 4' ' ' TRP . . . . . 0.709 ' CE3' ' CD1' ' A' ' 1' ' ' ILE . 0.6 OUTLIER -56.56 -27.37 57.58 Favored 'General case' 0 C--N 1.326 -0.452 0 N-CA-C 108.018 -1.104 . . . . 0.0 108.018 179.96 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 2.0 tp -55.12 -21.91 14.8 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.498 1.124 . . . . 0.0 109.307 -179.986 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -77.13 -19.42 56.95 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.495 1.122 . . . . 0.0 109.297 -179.964 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 99.1 m-70 -128.69 17.46 6.33 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.456 1.098 . . . . 0.0 109.619 179.988 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . 0.45 ' N ' ' O ' ' A' ' 4' ' ' TRP . . . -62.54 -83.36 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.524 1.14 . . . . 0.0 109.28 -179.973 . . . . . . . . 2 2 . 1 . 008 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . 0.426 ' C ' ' O ' ' A' ' 8' ' ' ALA . 0.0 OUTLIER -38.33 -45.24 0.97 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.481 1.113 . . . . 0.0 109.279 -179.945 . . . . . . . . 3 3 . 1 . 008 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -40.3 111.42 0.2 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.517 1.135 . . . . 0.0 109.315 179.941 . . . . . . . . 1 1 . 1 . 008 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.99 0 O-C-N 124.471 1.107 . . . . 0.0 111.033 179.962 . . . . . . . . 0 0 . 1 . 009 nuclear orig full ' A' A ' 1' ' ' ILE . . . . . 0.502 ' CD1' ' CE3' ' A' ' 4' ' ' TRP . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 109.271 -0.641 . . . . 0.0 109.271 . . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . 0.433 ' N ' HG21 ' A' ' 1' ' ' ILE . 3.0 t-20 -164.84 -43.61 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.507 1.13 . . . . 0.0 109.301 179.983 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 3' ' ' TYR . . . . . 0.426 ' OH ' ' NE2' ' A' ' 7' ' ' HIS . 2.3 t80 -51.69 -20.53 2.12 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.502 1.126 . . . . 0.0 111.001 179.999 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 4' ' ' TRP . . . . . 0.502 ' CE3' ' CD1' ' A' ' 1' ' ' ILE . 0.2 OUTLIER -52.95 -31.06 38.3 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.565 1.166 . . . . 0.0 108.018 179.989 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 1.5 tp -56.26 -18.97 12.06 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.499 1.125 . . . . 0.0 109.296 -179.984 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -79.46 -13.8 59.34 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.501 1.125 . . . . 0.0 109.31 -179.991 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 7' ' ' HIS . . . . . 0.426 ' NE2' ' OH ' ' A' ' 3' ' ' TYR . 98.7 m-70 -132.05 17.53 4.59 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.507 1.129 . . . . 0.0 109.58 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . 0.433 ' O ' ' C ' ' A' ' 9' ' ' LYS . . . -49.07 -77.97 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.484 1.115 . . . . 0.0 109.261 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . 0.433 ' C ' ' O ' ' A' ' 8' ' ' ALA . 0.0 OUTLIER -38.29 -46.75 1.13 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.483 1.115 . . . . 0.0 109.276 -179.996 . . . . . . . . 3 3 . 1 . 009 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -40.54 126.18 2.29 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.467 1.105 . . . . 0.0 109.296 -179.956 . . . . . . . . 1 1 . 1 . 009 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.999 0 O-C-N 124.507 1.129 . . . . 0.0 110.992 -179.979 . . . . . . . . 0 0 . 1 . 010 nuclear orig full ' A' A ' 1' ' ' ILE . . . . . 0.629 ' CD1' ' CD2' ' A' ' 4' ' ' TRP . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 109.337 -0.616 . . . . 0.0 109.337 . . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 2' ' ' ASN . . . . . 0.497 ' CG ' ' N ' ' A' ' 3' ' ' TYR . 1.5 p30 -64.02 -44.61 92.06 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.491 1.119 . . . . 0.0 109.371 179.946 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 3' ' ' TYR . . . . . 0.497 ' N ' ' CG ' ' A' ' 2' ' ' ASN . 8.5 t80 -78.55 -16.53 57.33 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.487 1.117 . . . . 0.0 110.98 179.979 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 4' ' ' TRP . . . . . 0.629 ' CD2' ' CD1' ' A' ' 1' ' ' ILE . 0.1 OUTLIER -64.52 -21.11 66.59 Favored 'General case' 0 C--N 1.325 -0.467 0 N-CA-C 108.003 -1.11 . . . . 0.0 108.003 179.998 . . . . . . . . 3 3 . 1 . 010 nuclear orig full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 0.3 OUTLIER -54.95 -24.33 23.33 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.508 1.13 . . . . 0.0 109.268 -179.984 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -76.96 -18.62 58.13 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.506 1.129 . . . . 0.0 109.306 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 98.5 m-70 -124.64 16.93 8.8 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.488 1.117 . . . . 0.0 109.598 179.989 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 8' ' ' ALA . . . . . 0.424 ' O ' ' C ' ' A' ' 9' ' ' LYS . . . -46.52 -79.42 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.469 1.106 . . . . 0.0 109.299 179.976 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 9' ' ' LYS . . . . . 0.424 ' C ' ' O ' ' A' ' 8' ' ' ALA . 1.4 mmtt -38.26 -46.57 1.1 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.53 1.144 . . . . 0.0 109.322 -179.975 . . . . . . . . 2 2 . 1 . 010 nuclear orig full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -40.58 -65.48 0.41 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.499 1.124 . . . . 0.0 109.315 179.981 . . . . . . . . 1 1 . 1 . 010 nuclear orig full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.032 0 O-C-N 124.448 1.093 . . . . 0.0 110.957 179.975 . . . . . . . . 0 0 . 1 . 001 nuclear build core ' A' A ' 3' ' ' TYR . . . . . 0.445 ' HH ' ' CD2' ' A' ' 7' ' ' HIS . 15.6 t80 . . . . . 0 N--CA 1.452 -0.331 0 CA-C-O 120.518 0.199 . . . . 0.0 111.003 . . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 4' ' ' TRP . . . . . . . . . . . . . 0.4 OUTLIER -54.87 -28.07 47.46 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.481 1.113 . . . . 0.0 107.998 179.942 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 1.1 tp -59.89 -18.02 41.53 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.482 1.114 . . . . 0.0 109.34 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -80.58 -15.21 57.19 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.456 1.097 . . . . 0.0 109.309 179.974 . . . . . . . . 1 1 . 1 . 001 nuclear build core ' A' A ' 7' ' ' HIS . . . . . 0.86 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 98.8 m-70 -130.27 16.49 5.54 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.474 1.109 . . . . 0.0 109.614 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 8' ' ' ALA . . . . . 0.428 ' O ' ' C ' ' A' ' 9' ' ' LYS . . . -41.02 -78.54 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.526 1.141 . . . . 0.0 109.32 179.982 . . . . . . . . 2 2 . 1 . 001 nuclear build core ' A' A ' 9' ' ' LYS . . . . . 0.428 ' C ' ' O ' ' A' ' 8' ' ' ALA . 0.2 OUTLIER -38.36 -46.52 1.13 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.51 1.131 . . . . 0.0 109.342 179.994 . . . . . . . . 3 3 . 1 . 001 nuclear build core ' A' A ' 10' ' ' ALA . . . . . 0.86 ' HB3' ' O ' ' A' ' 7' ' ' HIS . . . . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.546 1.154 . . . . 0.0 109.322 179.964 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 3' ' ' TYR . . . . . . . . . . . . . 15.9 t80 . . . . . 0 N--CA 1.454 -0.274 0 CA-C-O 120.469 0.176 . . . . 0.0 111.0 . . . . . . . . . 0 0 . 1 . 002 nuclear build core ' A' A ' 4' ' ' TRP . . . . . . . . . . . . . 0.3 OUTLIER -52.06 -31.3 29.53 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.533 1.145 . . . . 0.0 108.001 179.996 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 1.2 tp -56.82 -18.97 14.82 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.479 1.112 . . . . 0.0 109.325 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -79.56 -15.67 57.27 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.433 1.083 . . . . 0.0 109.337 179.965 . . . . . . . . 1 1 . 1 . 002 nuclear build core ' A' A ' 7' ' ' HIS . . . . . 0.795 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 98.7 m-70 -130.26 17.24 5.5 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.491 1.12 . . . . 0.0 109.607 179.957 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 8' ' ' ALA . . . . . 0.426 ' O ' ' C ' ' A' ' 9' ' ' LYS . . . -45.12 -78.53 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.497 1.123 . . . . 0.0 109.318 179.981 . . . . . . . . 2 2 . 1 . 002 nuclear build core ' A' A ' 9' ' ' LYS . . . . . 0.426 ' C ' ' O ' ' A' ' 8' ' ' ALA . 0.0 OUTLIER -38.4 -46.89 1.18 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.43 1.081 . . . . 0.0 109.264 -179.98 . . . . . . . . 3 3 . 1 . 002 nuclear build core ' A' A ' 10' ' ' ALA . . . . . 0.795 ' HB3' ' O ' ' A' ' 7' ' ' HIS . . . . . . . . 0 C--N 1.324 -0.526 0 O-C-N 124.523 1.14 . . . . 0.0 109.271 -179.977 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 3' ' ' TYR . . . . . . . . . . . . . 4.1 t80 . . . . . 0 N--CA 1.453 -0.315 0 CA-C-O 120.456 0.169 . . . . 0.0 110.985 . . . . . . . . . 0 0 . 1 . 003 nuclear build core ' A' A ' 4' ' ' TRP . . . . . . . . . . . . . 0.3 OUTLIER -53.78 -29.22 39.27 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.498 1.124 . . . . 0.0 107.981 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 5' ' ' LEU . . . . . 0.482 ' HA ' ' HB2' ' A' ' 8' ' ' ALA . 1.4 tp -58.48 -18.79 31.74 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.484 1.115 . . . . 0.0 109.301 -179.986 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -79.58 -15.11 58.25 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.504 1.127 . . . . 0.0 109.314 -179.974 . . . . . . . . 1 1 . 1 . 003 nuclear build core ' A' A ' 7' ' ' HIS . . . . . 0.583 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 98.8 m-70 -129.99 16.9 5.67 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 0.0 109.578 179.974 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 8' ' ' ALA . . . . . 0.482 ' HB2' ' HA ' ' A' ' 5' ' ' LEU . . . -55.38 -79.6 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.528 1.142 . . . . 0.0 109.289 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 9' ' ' LYS . . . . . 0.419 ' C ' ' O ' ' A' ' 8' ' ' ALA . 4.0 mptt -38.3 -46.51 1.11 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.517 1.136 . . . . 0.0 109.331 179.977 . . . . . . . . 2 2 . 1 . 003 nuclear build core ' A' A ' 10' ' ' ALA . . . . . 0.583 ' HB3' ' O ' ' A' ' 7' ' ' HIS . . . . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.557 1.161 . . . . 0.0 109.328 179.99 . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 3' ' ' TYR . . . . . 0.476 ' CD1' ' O ' ' A' ' 3' ' ' TYR . 1.6 t80 . . . . . 0 N--CA 1.453 -0.304 0 CA-C-O 120.514 0.197 . . . . 0.0 111.001 . . . . . . . . . 1 1 . 1 . 004 nuclear build core ' A' A ' 4' ' ' TRP . . . . . . . . . . . . . 0.3 OUTLIER -51.97 -30.71 26.04 Favored 'General case' 0 C--N 1.325 -0.463 0 N-CA-C 107.993 -1.114 . . . . 0.0 107.993 179.978 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 5' ' ' LEU . . . . . 0.507 ' HA ' ' HB2' ' A' ' 8' ' ' ALA . 2.1 tp -56.91 -19.27 16.93 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.523 1.14 . . . . 0.0 109.306 -179.988 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 6' ' ' ALA . . . . . 0.461 ' HB3' ' CE1' ' A' ' 3' ' ' TYR . . . -79.33 -14.7 58.82 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.462 1.101 . . . . 0.0 109.297 179.995 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 7' ' ' HIS . . . . . 0.413 ' NE2' ' OH ' ' A' ' 3' ' ' TYR . 98.7 m-70 -131.64 17.5 4.79 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.5 1.125 . . . . 0.0 109.589 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 8' ' ' ALA . . . . . 0.507 ' HB2' ' HA ' ' A' ' 5' ' ' LEU . . . -62.5 -81.52 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.436 1.085 . . . . 0.0 109.327 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear build core ' A' A ' 9' ' ' LYS . . . . . 0.425 ' C ' ' O ' ' A' ' 8' ' ' ALA . 0.0 OUTLIER -38.38 -45.89 1.06 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.518 1.137 . . . . 0.0 109.256 -179.991 . . . . . . . . 3 3 . 1 . 004 nuclear build core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.509 0 O-C-N 124.495 1.122 . . . . 0.0 109.271 -179.989 . . . . . . . . 0 0 . 1 . 005 nuclear build core ' A' A ' 3' ' ' TYR . . . . . 0.445 ' CD1' ' O ' ' A' ' 3' ' ' TYR . 2.8 t80 . . . . . 0 N--CA 1.453 -0.298 0 CA-C-O 120.492 0.187 . . . . 0.0 110.958 . . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 4' ' ' TRP . . . . . 0.432 ' O ' ' N ' ' A' ' 8' ' ' ALA . 0.4 OUTLIER -59.63 -23.54 63.09 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.504 1.128 . . . . 0.0 108.039 179.996 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 5' ' ' LEU . . . . . 0.448 ' HA ' ' HB2' ' A' ' 8' ' ' ALA . 4.3 mp -58.26 -19.28 33.02 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.489 1.118 . . . . 0.0 109.295 -179.973 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -80.39 -16.22 54.98 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.445 1.091 . . . . 0.0 109.34 179.957 . . . . . . . . 1 1 . 1 . 005 nuclear build core ' A' A ' 7' ' ' HIS . . . . . 0.769 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 98.9 m-70 -131.22 16.52 5.03 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.504 1.128 . . . . 0.0 109.611 179.962 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 8' ' ' ALA . . . . . 0.448 ' HB2' ' HA ' ' A' ' 5' ' ' LEU . . . -46.82 -77.65 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.51 1.131 . . . . 0.0 109.312 179.97 . . . . . . . . 2 2 . 1 . 005 nuclear build core ' A' A ' 9' ' ' LYS . . . . . 0.43 ' C ' ' O ' ' A' ' 8' ' ' ALA . 0.0 OUTLIER -38.33 -47.19 1.19 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.467 1.105 . . . . 0.0 109.271 -179.981 . . . . . . . . 3 3 . 1 . 005 nuclear build core ' A' A ' 10' ' ' ALA . . . . . 0.769 ' HB3' ' O ' ' A' ' 7' ' ' HIS . . . . . . . . 0 C--N 1.326 -0.449 0 O-C-N 124.461 1.1 . . . . 0.0 109.299 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 3' ' ' TYR . . . . . . . . . . . . . 11.3 t80 . . . . . 0 N--CA 1.452 -0.346 0 CA-C-O 120.533 0.206 . . . . 0.0 111.032 . . . . . . . . . 0 0 . 1 . 006 nuclear build core ' A' A ' 4' ' ' TRP . . . . . 0.443 ' O ' ' N ' ' A' ' 8' ' ' ALA . 0.3 OUTLIER -55.75 -26.74 47.2 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.52 1.137 . . . . 0.0 108.046 179.941 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 1.3 tp -60.72 -16.09 36.04 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.475 1.11 . . . . 0.0 109.29 179.996 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -87.07 -3.72 59.1 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.457 1.098 . . . . 0.0 109.316 179.975 . . . . . . . . 1 1 . 1 . 006 nuclear build core ' A' A ' 7' ' ' HIS . . . . . 0.842 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 7.2 m-70 -147.95 19.68 1.13 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.495 1.122 . . . . 0.0 109.574 179.979 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 8' ' ' ALA . . . . . 0.443 ' N ' ' O ' ' A' ' 4' ' ' TRP . . . -38.98 -78.41 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.521 1.138 . . . . 0.0 109.309 179.955 . . . . . . . . 2 2 . 1 . 006 nuclear build core ' A' A ' 9' ' ' LYS . . . . . 0.405 ' O ' ' C ' ' A' ' 10' ' ' ALA . 0.6 OUTLIER -48.53 -40.64 27.59 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.515 1.134 . . . . 0.0 109.337 -179.983 . . . . . . . . 3 3 . 1 . 006 nuclear build core ' A' A ' 10' ' ' ALA . . . . . 0.842 ' HB3' ' O ' ' A' ' 7' ' ' HIS . . . . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.51 1.131 . . . . 0.0 109.267 -179.98 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 3' ' ' TYR . . . . . . . . . . . . . 9.1 t80 . . . . . 0 N--CA 1.453 -0.304 0 CA-C-O 120.517 0.199 . . . . 0.0 111.031 . . . . . . . . . 0 0 . 1 . 007 nuclear build core ' A' A ' 4' ' ' TRP . . . . . 0.406 ' O ' ' N ' ' A' ' 7' ' ' HIS . 0.1 OUTLIER -59.77 -18.93 47.09 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.513 1.133 . . . . 0.0 107.995 179.992 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 5.8 mp -55.04 -24.26 23.95 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.499 1.124 . . . . 0.0 109.314 179.976 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -77.21 -18.37 57.76 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.459 1.099 . . . . 0.0 109.327 179.945 . . . . . . . . 1 1 . 1 . 007 nuclear build core ' A' A ' 7' ' ' HIS . . . . . 0.784 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 96.3 m-70 -120.22 17.07 12.35 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.459 1.099 . . . . 0.0 109.632 179.952 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 8' ' ' ALA . . . . . 0.422 ' O ' ' C ' ' A' ' 9' ' ' LYS . . . -46.05 -80.62 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.483 1.114 . . . . 0.0 109.312 179.974 . . . . . . . . 2 2 . 1 . 007 nuclear build core ' A' A ' 9' ' ' LYS . . . . . 0.422 ' C ' ' O ' ' A' ' 8' ' ' ALA . 0.3 OUTLIER -38.25 -46.23 1.06 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.519 1.137 . . . . 0.0 109.311 179.957 . . . . . . . . 3 3 . 1 . 007 nuclear build core ' A' A ' 10' ' ' ALA . . . . . 0.784 ' HB3' ' O ' ' A' ' 7' ' ' HIS . . . . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.507 1.13 . . . . 0.0 109.322 -180.0 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 3' ' ' TYR . . . . . . . . . . . . . 10.4 t80 . . . . . 0 N--CA 1.453 -0.295 0 CA-C-O 120.542 0.21 . . . . 0.0 111.034 . . . . . . . . . 0 0 . 1 . 008 nuclear build core ' A' A ' 4' ' ' TRP . . . . . 0.45 ' O ' ' N ' ' A' ' 8' ' ' ALA . 0.6 OUTLIER -56.56 -27.37 57.58 Favored 'General case' 0 C--N 1.326 -0.452 0 N-CA-C 108.018 -1.104 . . . . 0.0 108.018 179.96 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 5' ' ' LEU . . . . . 0.554 ' HA ' ' HB2' ' A' ' 8' ' ' ALA . 2.0 tp -55.12 -21.91 14.8 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.498 1.124 . . . . 0.0 109.307 -179.986 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -77.13 -19.42 56.95 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.495 1.122 . . . . 0.0 109.297 -179.964 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 99.1 m-70 -128.69 17.46 6.33 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.456 1.098 . . . . 0.0 109.619 179.988 . . . . . . . . 1 1 . 1 . 008 nuclear build core ' A' A ' 8' ' ' ALA . . . . . 0.554 ' HB2' ' HA ' ' A' ' 5' ' ' LEU . . . -62.54 -83.36 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.524 1.14 . . . . 0.0 109.28 -179.973 . . . . . . . . 2 2 . 1 . 008 nuclear build core ' A' A ' 9' ' ' LYS . . . . . 0.426 ' C ' ' O ' ' A' ' 8' ' ' ALA . 0.0 OUTLIER -38.33 -45.24 0.97 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.481 1.113 . . . . 0.0 109.279 -179.945 . . . . . . . . 3 3 . 1 . 008 nuclear build core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.517 1.135 . . . . 0.0 109.315 179.941 . . . . . . . . 0 0 . 1 . 009 nuclear build core ' A' A ' 3' ' ' TYR . . . . . 0.509 ' HH ' ' CD2' ' A' ' 7' ' ' HIS . 2.3 t80 . . . . . 0 N--CA 1.452 -0.33 0 CA-C-O 120.458 0.17 . . . . 0.0 111.001 . . . . . . . . . 1 1 . 1 . 009 nuclear build core ' A' A ' 4' ' ' TRP . . . . . . . . . . . . . 0.2 OUTLIER -52.95 -31.06 38.3 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.565 1.166 . . . . 0.0 108.018 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 5' ' ' LEU . . . . . 0.48 ' HA ' HD12 ' A' ' 5' ' ' LEU . 1.5 tp -56.26 -18.97 12.06 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.499 1.125 . . . . 0.0 109.296 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 6' ' ' ALA . . . . . 0.415 ' HB3' ' CE1' ' A' ' 3' ' ' TYR . . . -79.46 -13.8 59.34 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.501 1.125 . . . . 0.0 109.31 -179.991 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 7' ' ' HIS . . . . . 0.759 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 98.7 m-70 -132.05 17.53 4.59 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.507 1.129 . . . . 0.0 109.58 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 8' ' ' ALA . . . . . 0.433 ' O ' ' C ' ' A' ' 9' ' ' LYS . . . -49.07 -77.97 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.484 1.115 . . . . 0.0 109.261 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear build core ' A' A ' 9' ' ' LYS . . . . . 0.433 ' C ' ' O ' ' A' ' 8' ' ' ALA . 0.0 OUTLIER -38.29 -46.75 1.13 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.483 1.115 . . . . 0.0 109.276 -179.996 . . . . . . . . 3 3 . 1 . 009 nuclear build core ' A' A ' 10' ' ' ALA . . . . . 0.759 ' HB3' ' O ' ' A' ' 7' ' ' HIS . . . . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.467 1.105 . . . . 0.0 109.296 -179.956 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 3' ' ' TYR . . . . . . . . . . . . . 8.5 t80 . . . . . 0 N--CA 1.453 -0.311 0 CA-C-O 120.484 0.183 . . . . 0.0 110.98 . . . . . . . . . 0 0 . 1 . 010 nuclear build core ' A' A ' 4' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -64.52 -21.11 66.59 Favored 'General case' 0 C--N 1.325 -0.467 0 N-CA-C 108.003 -1.11 . . . . 0.0 108.003 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 5' ' ' LEU . . . . . 0.495 ' HA ' HD12 ' A' ' 5' ' ' LEU . 0.3 OUTLIER -54.95 -24.33 23.33 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.508 1.13 . . . . 0.0 109.268 -179.984 . . . . . . . . 3 3 . 1 . 010 nuclear build core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -76.96 -18.62 58.13 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.506 1.129 . . . . 0.0 109.306 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear build core ' A' A ' 7' ' ' HIS . . . . . 0.78 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 98.5 m-70 -124.64 16.93 8.8 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.488 1.117 . . . . 0.0 109.598 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 8' ' ' ALA . . . . . 0.424 ' O ' ' C ' ' A' ' 9' ' ' LYS . . . -46.52 -79.42 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.469 1.106 . . . . 0.0 109.299 179.976 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 9' ' ' LYS . . . . . 0.424 ' C ' ' O ' ' A' ' 8' ' ' ALA . 1.4 mmtt -38.26 -46.57 1.1 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.53 1.144 . . . . 0.0 109.322 -179.975 . . . . . . . . 2 2 . 1 . 010 nuclear build core ' A' A ' 10' ' ' ALA . . . . . 0.78 ' HB3' ' O ' ' A' ' 7' ' ' HIS . . . . . . . . 0 C--N 1.326 -0.452 0 O-C-N 124.499 1.124 . . . . 0.0 109.315 179.981 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 1' ' ' ILE . . . . . 0.423 HD11 ' CE3' ' A' ' 4' ' ' TRP . 2.3 pp . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 109.319 -0.622 . . . . 0.0 109.319 . . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -113.02 -13.1 13.13 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.49 1.119 . . . . 0.0 109.27 -179.973 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 3' ' ' TYR . . . . . 0.445 ' HH ' ' CD2' ' A' ' 7' ' ' HIS . 15.6 t80 -60.54 -19.24 56.65 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.441 1.088 . . . . 0.0 111.003 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 4' ' ' TRP . . . . . 0.423 ' CE3' HD11 ' A' ' 1' ' ' ILE . 0.4 OUTLIER -54.87 -28.07 47.46 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.481 1.113 . . . . 0.0 107.998 179.942 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 1.1 tp -59.89 -18.02 41.53 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.482 1.114 . . . . 0.0 109.34 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -80.58 -15.21 57.19 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.456 1.097 . . . . 0.0 109.309 179.974 . . . . . . . . 1 1 . 1 . 001 nuclear build full ' A' A ' 7' ' ' HIS . . . . . 0.86 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 98.8 m-70 -130.27 16.49 5.54 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.474 1.109 . . . . 0.0 109.614 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 8' ' ' ALA . . . . . 0.428 ' O ' ' C ' ' A' ' 9' ' ' LYS . . . -41.02 -78.54 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.526 1.141 . . . . 0.0 109.32 179.982 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 9' ' ' LYS . . . . . 0.428 ' C ' ' O ' ' A' ' 8' ' ' ALA . 0.2 OUTLIER -38.36 -46.52 1.13 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.51 1.131 . . . . 0.0 109.342 179.994 . . . . . . . . 3 3 . 1 . 001 nuclear build full ' A' A ' 10' ' ' ALA . . . . . 0.86 ' HB3' ' O ' ' A' ' 7' ' ' HIS . . . -41.11 119.45 1.17 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.546 1.154 . . . . 0.0 109.322 179.964 . . . . . . . . 2 2 . 1 . 001 nuclear build full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.001 0 O-C-N 124.542 1.151 . . . . 0.0 110.995 179.985 . . . . . . . . 0 0 . 1 . 002 nuclear build full ' A' A ' 1' ' ' ILE . . . . . 0.701 ' CD1' ' CE3' ' A' ' 4' ' ' TRP . 0.8 OUTLIER . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 109.31 -0.626 . . . . 0.0 109.31 . . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -113.02 -13.26 13.11 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.521 1.138 . . . . 0.0 109.292 -179.97 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 3' ' ' TYR . . . . . . . . . . . . . 15.9 t80 -60.89 -22.17 64.04 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.497 1.123 . . . . 0.0 111.0 -179.962 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 4' ' ' TRP . . . . . 0.701 ' CE3' ' CD1' ' A' ' 1' ' ' ILE . 0.3 OUTLIER -52.06 -31.3 29.53 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.533 1.145 . . . . 0.0 108.001 179.996 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 1.2 tp -56.82 -18.97 14.82 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.479 1.112 . . . . 0.0 109.325 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -79.56 -15.67 57.27 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.433 1.083 . . . . 0.0 109.337 179.965 . . . . . . . . 1 1 . 1 . 002 nuclear build full ' A' A ' 7' ' ' HIS . . . . . 0.795 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 98.7 m-70 -130.26 17.24 5.5 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.491 1.12 . . . . 0.0 109.607 179.957 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 8' ' ' ALA . . . . . 0.426 ' O ' ' C ' ' A' ' 9' ' ' LYS . . . -45.12 -78.53 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.497 1.123 . . . . 0.0 109.318 179.981 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 9' ' ' LYS . . . . . 0.426 ' C ' ' O ' ' A' ' 8' ' ' ALA . 0.0 OUTLIER -38.4 -46.89 1.18 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.43 1.081 . . . . 0.0 109.264 -179.98 . . . . . . . . 3 3 . 1 . 002 nuclear build full ' A' A ' 10' ' ' ALA . . . . . 0.795 ' HB3' ' O ' ' A' ' 7' ' ' HIS . . . -40.51 136.93 1.21 Allowed 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.523 1.14 . . . . 0.0 109.271 -179.977 . . . . . . . . 2 2 . 1 . 002 nuclear build full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.007 0 O-C-N 124.488 1.117 . . . . 0.0 110.989 179.963 . . . . . . . . 0 0 . 1 . 003 nuclear build full ' A' A ' 1' ' ' ILE . . . . . 0.652 ' CD1' ' CE3' ' A' ' 4' ' ' TRP . 0.9 OUTLIER . . . . . 0 N--CA 1.452 -0.33 0 N-CA-C 109.276 -0.639 . . . . 0.0 109.276 . . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -113.9 -11.83 12.76 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.506 1.129 . . . . 0.0 109.266 -179.974 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 3' ' ' TYR . . . . . . . . . . . . . 4.1 t80 -60.25 -20.54 59.37 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.553 1.158 . . . . 0.0 110.985 -179.98 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 4' ' ' TRP . . . . . 0.652 ' CE3' ' CD1' ' A' ' 1' ' ' ILE . 0.3 OUTLIER -53.78 -29.22 39.27 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.498 1.124 . . . . 0.0 107.981 179.993 . . . . . . . . 3 3 . 1 . 003 nuclear build full ' A' A ' 5' ' ' LEU . . . . . 0.482 ' HA ' ' HB2' ' A' ' 8' ' ' ALA . 1.4 tp -58.48 -18.79 31.74 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.484 1.115 . . . . 0.0 109.301 -179.986 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -79.58 -15.11 58.25 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.504 1.127 . . . . 0.0 109.314 -179.974 . . . . . . . . 1 1 . 1 . 003 nuclear build full ' A' A ' 7' ' ' HIS . . . . . 0.583 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 98.8 m-70 -129.99 16.9 5.67 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 0.0 109.578 179.974 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 8' ' ' ALA . . . . . 0.482 ' HB2' ' HA ' ' A' ' 5' ' ' LEU . . . -55.38 -79.6 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.528 1.142 . . . . 0.0 109.289 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 9' ' ' LYS . . . . . 0.419 ' C ' ' O ' ' A' ' 8' ' ' ALA . 4.0 mptt -38.3 -46.51 1.11 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.517 1.136 . . . . 0.0 109.331 179.977 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 10' ' ' ALA . . . . . 0.583 ' HB3' ' O ' ' A' ' 7' ' ' HIS . . . -40.48 114.89 0.5 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.557 1.161 . . . . 0.0 109.328 179.99 . . . . . . . . 2 2 . 1 . 003 nuclear build full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.969 0 O-C-N 124.448 1.093 . . . . 0.0 110.998 -179.967 . . . . . . . . 0 0 . 1 . 004 nuclear build full ' A' A ' 1' ' ' ILE . . . . . 0.558 HD13 ' HB3' ' A' ' 3' ' ' TYR . 1.3 pp . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 109.287 -0.635 . . . . 0.0 109.287 . . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -75.81 -9.7 58.82 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.462 1.101 . . . . 0.0 109.295 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 3' ' ' TYR . . . . . 0.558 ' HB3' HD13 ' A' ' 1' ' ' ILE . 1.6 t80 -58.73 -22.76 58.44 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.511 1.132 . . . . 0.0 111.001 179.993 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 4' ' ' TRP . . . . . 0.455 ' CE3' HD11 ' A' ' 1' ' ' ILE . 0.3 OUTLIER -51.97 -30.71 26.04 Favored 'General case' 0 C--N 1.325 -0.463 0 N-CA-C 107.993 -1.114 . . . . 0.0 107.993 179.978 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 5' ' ' LEU . . . . . 0.507 ' HA ' ' HB2' ' A' ' 8' ' ' ALA . 2.1 tp -56.91 -19.27 16.93 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.523 1.14 . . . . 0.0 109.306 -179.988 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 6' ' ' ALA . . . . . 0.461 ' HB3' ' CE1' ' A' ' 3' ' ' TYR . . . -79.33 -14.7 58.82 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.462 1.101 . . . . 0.0 109.297 179.995 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 7' ' ' HIS . . . . . 0.413 ' NE2' ' OH ' ' A' ' 3' ' ' TYR . 98.7 m-70 -131.64 17.5 4.79 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.5 1.125 . . . . 0.0 109.589 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 8' ' ' ALA . . . . . 0.507 ' HB2' ' HA ' ' A' ' 5' ' ' LEU . . . -62.5 -81.52 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.436 1.085 . . . . 0.0 109.327 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear build full ' A' A ' 9' ' ' LYS . . . . . 0.425 ' C ' ' O ' ' A' ' 8' ' ' ALA . 0.0 OUTLIER -38.38 -45.89 1.06 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.518 1.137 . . . . 0.0 109.256 -179.991 . . . . . . . . 3 3 . 1 . 004 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -40.41 144.7 0.21 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.495 1.122 . . . . 0.0 109.271 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear build full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.003 0 O-C-N 124.525 1.14 . . . . 0.0 111.008 179.987 . . . . . . . . 0 0 . 1 . 005 nuclear build full ' A' A ' 1' ' ' ILE . . . . . 0.679 HD11 ' CE3' ' A' ' 4' ' ' TRP . 2.6 pp . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 109.298 -0.63 . . . . 0.0 109.298 . . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -105.36 -8.28 18.3 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.473 1.108 . . . . 0.0 109.302 -179.974 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 3' ' ' TYR . . . . . 0.445 ' CD1' ' O ' ' A' ' 3' ' ' TYR . 2.8 t80 -57.82 -16.55 11.93 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.463 1.102 . . . . 0.0 110.958 179.988 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 4' ' ' TRP . . . . . 0.679 ' CE3' HD11 ' A' ' 1' ' ' ILE . 0.4 OUTLIER -59.63 -23.54 63.09 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.504 1.128 . . . . 0.0 108.039 179.996 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 5' ' ' LEU . . . . . 0.448 ' HA ' ' HB2' ' A' ' 8' ' ' ALA . 4.3 mp -58.26 -19.28 33.02 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.489 1.118 . . . . 0.0 109.295 -179.973 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -80.39 -16.22 54.98 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.445 1.091 . . . . 0.0 109.34 179.957 . . . . . . . . 1 1 . 1 . 005 nuclear build full ' A' A ' 7' ' ' HIS . . . . . 0.769 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 98.9 m-70 -131.22 16.52 5.03 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.504 1.128 . . . . 0.0 109.611 179.962 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 8' ' ' ALA . . . . . 0.448 ' HB2' ' HA ' ' A' ' 5' ' ' LEU . . . -46.82 -77.65 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.51 1.131 . . . . 0.0 109.312 179.97 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 9' ' ' LYS . . . . . 0.43 ' C ' ' O ' ' A' ' 8' ' ' ALA . 0.0 OUTLIER -38.33 -47.19 1.19 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.467 1.105 . . . . 0.0 109.271 -179.981 . . . . . . . . 3 3 . 1 . 005 nuclear build full ' A' A ' 10' ' ' ALA . . . . . 0.769 ' HB3' ' O ' ' A' ' 7' ' ' HIS . . . -40.6 -60.99 1.01 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.461 1.1 . . . . 0.0 109.299 -179.993 . . . . . . . . 2 2 . 1 . 005 nuclear build full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.017 0 O-C-N 124.556 1.16 . . . . 0.0 110.995 -179.962 . . . . . . . . 0 0 . 1 . 006 nuclear build full ' A' A ' 1' ' ' ILE . . . . . 0.702 ' CD1' ' CE3' ' A' ' 4' ' ' TRP . 0.9 OUTLIER . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 109.297 -0.631 . . . . 0.0 109.297 . . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -113.59 -12.18 12.91 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.443 1.089 . . . . 0.0 109.354 179.985 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 3' ' ' TYR . . . . . . . . . . . . . 11.3 t80 -60.93 -18.62 57.86 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.458 1.099 . . . . 0.0 111.032 -179.975 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 4' ' ' TRP . . . . . 0.702 ' CE3' ' CD1' ' A' ' 1' ' ' ILE . 0.3 OUTLIER -55.75 -26.74 47.2 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.52 1.137 . . . . 0.0 108.046 179.941 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 1.3 tp -60.72 -16.09 36.04 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.475 1.11 . . . . 0.0 109.29 179.996 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -87.07 -3.72 59.1 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.457 1.098 . . . . 0.0 109.316 179.975 . . . . . . . . 1 1 . 1 . 006 nuclear build full ' A' A ' 7' ' ' HIS . . . . . 0.842 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 7.2 m-70 -147.95 19.68 1.13 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.495 1.122 . . . . 0.0 109.574 179.979 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 8' ' ' ALA . . . . . 0.443 ' N ' ' O ' ' A' ' 4' ' ' TRP . . . -38.98 -78.41 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.521 1.138 . . . . 0.0 109.309 179.955 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 9' ' ' LYS . . . . . 0.405 ' O ' ' C ' ' A' ' 10' ' ' ALA . 0.6 OUTLIER -48.53 -40.64 27.59 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.515 1.134 . . . . 0.0 109.337 -179.983 . . . . . . . . 3 3 . 1 . 006 nuclear build full ' A' A ' 10' ' ' ALA . . . . . 0.842 ' HB3' ' O ' ' A' ' 7' ' ' HIS . . . -39.91 -57.32 1.62 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.51 1.131 . . . . 0.0 109.267 -179.98 . . . . . . . . 2 2 . 1 . 006 nuclear build full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.982 0 O-C-N 124.52 1.137 . . . . 0.0 111.037 -179.998 . . . . . . . . 0 0 . 1 . 007 nuclear build full ' A' A ' 1' ' ' ILE . . . . . 0.824 ' H3 ' HD12 ' A' ' 1' ' ' ILE . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.325 0 N-CA-C 109.343 -0.614 . . . . 0.0 109.343 . . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 2' ' ' ASN . . . . . 0.491 ' CG ' ' N ' ' A' ' 3' ' ' TYR . 3.4 p-10 -54.77 -44.18 73.45 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.463 1.102 . . . . 0.0 109.238 -179.951 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 3' ' ' TYR . . . . . 0.491 ' N ' ' CG ' ' A' ' 2' ' ' ASN . 9.1 t80 -69.95 -22.53 63.16 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.496 1.123 . . . . 0.0 111.031 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 4' ' ' TRP . . . . . 0.808 ' CE3' HD13 ' A' ' 1' ' ' ILE . 0.1 OUTLIER -59.77 -18.93 47.09 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.513 1.133 . . . . 0.0 107.995 179.992 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 5.8 mp -55.04 -24.26 23.95 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.499 1.124 . . . . 0.0 109.314 179.976 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -77.21 -18.37 57.76 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.459 1.099 . . . . 0.0 109.327 179.945 . . . . . . . . 1 1 . 1 . 007 nuclear build full ' A' A ' 7' ' ' HIS . . . . . 0.784 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 96.3 m-70 -120.22 17.07 12.35 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.459 1.099 . . . . 0.0 109.632 179.952 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 8' ' ' ALA . . . . . 0.422 ' O ' ' C ' ' A' ' 9' ' ' LYS . . . -46.05 -80.62 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.483 1.114 . . . . 0.0 109.312 179.974 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 9' ' ' LYS . . . . . 0.422 ' C ' ' O ' ' A' ' 8' ' ' ALA . 0.3 OUTLIER -38.25 -46.23 1.06 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.519 1.137 . . . . 0.0 109.311 179.957 . . . . . . . . 3 3 . 1 . 007 nuclear build full ' A' A ' 10' ' ' ALA . . . . . 0.784 ' HB3' ' O ' ' A' ' 7' ' ' HIS . . . -40.5 -65.63 0.39 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.507 1.13 . . . . 0.0 109.322 -180.0 . . . . . . . . 2 2 . 1 . 007 nuclear build full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.016 0 O-C-N 124.503 1.127 . . . . 0.0 111.005 179.994 . . . . . . . . 0 0 . 1 . 008 nuclear build full ' A' A ' 1' ' ' ILE . . . . . 0.709 ' CD1' ' CE3' ' A' ' 4' ' ' TRP . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.281 0 N-CA-C 109.243 -0.651 . . . . 0.0 109.243 . . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 2' ' ' ASN . . . . . 0.486 ' CG ' ' N ' ' A' ' 3' ' ' TYR . 4.3 p-10 -50.78 -44.07 58.71 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.473 1.108 . . . . 0.0 109.336 179.963 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 3' ' ' TYR . . . . . 0.486 ' N ' ' CG ' ' A' ' 2' ' ' ASN . 10.4 t80 -70.7 -22.23 62.48 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.519 1.137 . . . . 0.0 111.034 179.952 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 4' ' ' TRP . . . . . 0.709 ' CE3' ' CD1' ' A' ' 1' ' ' ILE . 0.6 OUTLIER -56.56 -27.37 57.58 Favored 'General case' 0 C--N 1.326 -0.452 0 N-CA-C 108.018 -1.104 . . . . 0.0 108.018 179.96 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 5' ' ' LEU . . . . . 0.554 ' HA ' ' HB2' ' A' ' 8' ' ' ALA . 2.0 tp -55.12 -21.91 14.8 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.498 1.124 . . . . 0.0 109.307 -179.986 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -77.13 -19.42 56.95 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.495 1.122 . . . . 0.0 109.297 -179.964 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 99.1 m-70 -128.69 17.46 6.33 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.456 1.098 . . . . 0.0 109.619 179.988 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 8' ' ' ALA . . . . . 0.554 ' HB2' ' HA ' ' A' ' 5' ' ' LEU . . . -62.54 -83.36 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.524 1.14 . . . . 0.0 109.28 -179.973 . . . . . . . . 2 2 . 1 . 008 nuclear build full ' A' A ' 9' ' ' LYS . . . . . 0.426 ' C ' ' O ' ' A' ' 8' ' ' ALA . 0.0 OUTLIER -38.33 -45.24 0.97 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.481 1.113 . . . . 0.0 109.279 -179.945 . . . . . . . . 3 3 . 1 . 008 nuclear build full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -40.3 111.42 0.2 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.517 1.135 . . . . 0.0 109.315 179.941 . . . . . . . . 1 1 . 1 . 008 nuclear build full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.99 0 O-C-N 124.471 1.107 . . . . 0.0 111.033 179.962 . . . . . . . . 0 0 . 1 . 009 nuclear build full ' A' A ' 1' ' ' ILE . . . . . 0.558 HG23 ' N ' ' A' ' 2' ' ' ASN . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 109.271 -0.641 . . . . 0.0 109.271 . . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 2' ' ' ASN . . . . . 0.558 ' N ' HG23 ' A' ' 1' ' ' ILE . 18.7 t30 -164.84 -43.61 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.507 1.13 . . . . 0.0 109.301 179.983 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 3' ' ' TYR . . . . . 0.509 ' HH ' ' CD2' ' A' ' 7' ' ' HIS . 2.3 t80 -51.69 -20.53 2.12 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.502 1.126 . . . . 0.0 111.001 179.999 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 4' ' ' TRP . . . . . 0.502 ' CE3' ' CD1' ' A' ' 1' ' ' ILE . 0.2 OUTLIER -52.95 -31.06 38.3 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.565 1.166 . . . . 0.0 108.018 179.989 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 5' ' ' LEU . . . . . 0.48 ' HA ' HD12 ' A' ' 5' ' ' LEU . 1.5 tp -56.26 -18.97 12.06 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.499 1.125 . . . . 0.0 109.296 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 6' ' ' ALA . . . . . 0.415 ' HB3' ' CE1' ' A' ' 3' ' ' TYR . . . -79.46 -13.8 59.34 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.501 1.125 . . . . 0.0 109.31 -179.991 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 7' ' ' HIS . . . . . 0.759 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 98.7 m-70 -132.05 17.53 4.59 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.507 1.129 . . . . 0.0 109.58 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 8' ' ' ALA . . . . . 0.433 ' O ' ' C ' ' A' ' 9' ' ' LYS . . . -49.07 -77.97 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.484 1.115 . . . . 0.0 109.261 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 9' ' ' LYS . . . . . 0.433 ' C ' ' O ' ' A' ' 8' ' ' ALA . 0.0 OUTLIER -38.29 -46.75 1.13 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.483 1.115 . . . . 0.0 109.276 -179.996 . . . . . . . . 3 3 . 1 . 009 nuclear build full ' A' A ' 10' ' ' ALA . . . . . 0.759 ' HB3' ' O ' ' A' ' 7' ' ' HIS . . . -40.54 126.18 2.29 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.467 1.105 . . . . 0.0 109.296 -179.956 . . . . . . . . 2 2 . 1 . 009 nuclear build full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.999 0 O-C-N 124.507 1.129 . . . . 0.0 110.992 -179.979 . . . . . . . . 0 0 . 1 . 010 nuclear build full ' A' A ' 1' ' ' ILE . . . . . 0.876 HD12 ' CG ' ' A' ' 4' ' ' TRP . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 109.337 -0.616 . . . . 0.0 109.337 . . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 2' ' ' ASN . . . . . 0.553 ' H ' HG22 ' A' ' 1' ' ' ILE . 2.4 p-10 -64.02 -44.61 92.06 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.491 1.119 . . . . 0.0 109.371 179.946 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 3' ' ' TYR . . . . . 0.497 ' N ' ' CG ' ' A' ' 2' ' ' ASN . 8.5 t80 -78.55 -16.53 57.33 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.487 1.117 . . . . 0.0 110.98 179.979 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 4' ' ' TRP . . . . . 0.876 ' CG ' HD12 ' A' ' 1' ' ' ILE . 0.1 OUTLIER -64.52 -21.11 66.59 Favored 'General case' 0 C--N 1.325 -0.467 0 N-CA-C 108.003 -1.11 . . . . 0.0 108.003 179.998 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 5' ' ' LEU . . . . . 0.495 ' HA ' HD12 ' A' ' 5' ' ' LEU . 0.3 OUTLIER -54.95 -24.33 23.33 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.508 1.13 . . . . 0.0 109.268 -179.984 . . . . . . . . 3 3 . 1 . 010 nuclear build full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -76.96 -18.62 58.13 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.506 1.129 . . . . 0.0 109.306 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear build full ' A' A ' 7' ' ' HIS . . . . . 0.78 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 98.5 m-70 -124.64 16.93 8.8 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.488 1.117 . . . . 0.0 109.598 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 8' ' ' ALA . . . . . 0.424 ' O ' ' C ' ' A' ' 9' ' ' LYS . . . -46.52 -79.42 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.469 1.106 . . . . 0.0 109.299 179.976 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 9' ' ' LYS . . . . . 0.424 ' C ' ' O ' ' A' ' 8' ' ' ALA . 1.4 mmtt -38.26 -46.57 1.1 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.53 1.144 . . . . 0.0 109.322 -179.975 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 10' ' ' ALA . . . . . 0.78 ' HB3' ' O ' ' A' ' 7' ' ' HIS . . . -40.58 -65.48 0.41 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.499 1.124 . . . . 0.0 109.315 179.981 . . . . . . . . 2 2 . 1 . 010 nuclear build full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.032 0 O-C-N 124.448 1.093 . . . . 0.0 110.957 179.975 . . . . . . . . 0 0 . 1 . 001 nuclear nobuild core ' A' A ' 3' ' ' TYR . . . . . 0.445 ' HH ' ' CD2' ' A' ' 7' ' ' HIS . 15.6 t80 . . . . . 0 N--CA 1.452 -0.331 0 CA-C-O 120.518 0.199 . . . . 0.0 111.003 . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 4' ' ' TRP . . . . . . . . . . . . . 0.4 OUTLIER -54.87 -28.07 47.46 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.481 1.113 . . . . 0.0 107.998 179.942 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 1.1 tp -59.89 -18.02 41.53 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.482 1.114 . . . . 0.0 109.34 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -80.58 -15.21 57.19 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.456 1.097 . . . . 0.0 109.309 179.974 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild core ' A' A ' 7' ' ' HIS . . . . . 0.86 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 98.8 m-70 -130.27 16.49 5.54 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.474 1.109 . . . . 0.0 109.614 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . 0.428 ' O ' ' C ' ' A' ' 9' ' ' LYS . . . -41.02 -78.54 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.526 1.141 . . . . 0.0 109.32 179.982 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild core ' A' A ' 9' ' ' LYS . . . . . 0.428 ' C ' ' O ' ' A' ' 8' ' ' ALA . 0.2 OUTLIER -38.36 -46.52 1.13 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.51 1.131 . . . . 0.0 109.342 179.994 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . 0.86 ' HB3' ' O ' ' A' ' 7' ' ' HIS . . . . . . . . 0 C--N 1.325 -0.47 0 O-C-N 124.546 1.154 . . . . 0.0 109.322 179.964 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 3' ' ' TYR . . . . . . . . . . . . . 15.9 t80 . . . . . 0 N--CA 1.454 -0.274 0 CA-C-O 120.469 0.176 . . . . 0.0 111.0 . . . . . . . . . 0 0 . 1 . 002 nuclear nobuild core ' A' A ' 4' ' ' TRP . . . . . . . . . . . . . 0.3 OUTLIER -52.06 -31.3 29.53 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.533 1.145 . . . . 0.0 108.001 179.996 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 1.2 tp -56.82 -18.97 14.82 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.479 1.112 . . . . 0.0 109.325 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -79.56 -15.67 57.27 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.433 1.083 . . . . 0.0 109.337 179.965 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild core ' A' A ' 7' ' ' HIS . . . . . 0.795 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 98.7 m-70 -130.26 17.24 5.5 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.491 1.12 . . . . 0.0 109.607 179.957 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . 0.426 ' O ' ' C ' ' A' ' 9' ' ' LYS . . . -45.12 -78.53 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.497 1.123 . . . . 0.0 109.318 179.981 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild core ' A' A ' 9' ' ' LYS . . . . . 0.426 ' C ' ' O ' ' A' ' 8' ' ' ALA . 0.0 OUTLIER -38.4 -46.89 1.18 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.43 1.081 . . . . 0.0 109.264 -179.98 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . 0.795 ' HB3' ' O ' ' A' ' 7' ' ' HIS . . . . . . . . 0 C--N 1.324 -0.526 0 O-C-N 124.523 1.14 . . . . 0.0 109.271 -179.977 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 3' ' ' TYR . . . . . . . . . . . . . 4.1 t80 . . . . . 0 N--CA 1.453 -0.315 0 CA-C-O 120.456 0.169 . . . . 0.0 110.985 . . . . . . . . . 0 0 . 1 . 003 nuclear nobuild core ' A' A ' 4' ' ' TRP . . . . . . . . . . . . . 0.3 OUTLIER -53.78 -29.22 39.27 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.498 1.124 . . . . 0.0 107.981 179.993 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 5' ' ' LEU . . . . . 0.482 ' HA ' ' HB2' ' A' ' 8' ' ' ALA . 1.4 tp -58.48 -18.79 31.74 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.484 1.115 . . . . 0.0 109.301 -179.986 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -79.58 -15.11 58.25 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.504 1.127 . . . . 0.0 109.314 -179.974 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild core ' A' A ' 7' ' ' HIS . . . . . 0.583 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 98.8 m-70 -129.99 16.9 5.67 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 0.0 109.578 179.974 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . 0.482 ' HB2' ' HA ' ' A' ' 5' ' ' LEU . . . -55.38 -79.6 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.528 1.142 . . . . 0.0 109.289 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 9' ' ' LYS . . . . . 0.419 ' C ' ' O ' ' A' ' 8' ' ' ALA . 4.0 mptt -38.3 -46.51 1.11 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.517 1.136 . . . . 0.0 109.331 179.977 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . 0.583 ' HB3' ' O ' ' A' ' 7' ' ' HIS . . . . . . . . 0 C--N 1.325 -0.484 0 O-C-N 124.557 1.161 . . . . 0.0 109.328 179.99 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 3' ' ' TYR . . . . . 0.476 ' CD1' ' O ' ' A' ' 3' ' ' TYR . 1.6 t80 . . . . . 0 N--CA 1.453 -0.304 0 CA-C-O 120.514 0.197 . . . . 0.0 111.001 . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild core ' A' A ' 4' ' ' TRP . . . . . . . . . . . . . 0.3 OUTLIER -51.97 -30.71 26.04 Favored 'General case' 0 C--N 1.325 -0.463 0 N-CA-C 107.993 -1.114 . . . . 0.0 107.993 179.978 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 5' ' ' LEU . . . . . 0.507 ' HA ' ' HB2' ' A' ' 8' ' ' ALA . 2.1 tp -56.91 -19.27 16.93 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.523 1.14 . . . . 0.0 109.306 -179.988 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . 0.461 ' HB3' ' CE1' ' A' ' 3' ' ' TYR . . . -79.33 -14.7 58.82 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.462 1.101 . . . . 0.0 109.297 179.995 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 7' ' ' HIS . . . . . 0.413 ' NE2' ' OH ' ' A' ' 3' ' ' TYR . 98.7 m-70 -131.64 17.5 4.79 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.5 1.125 . . . . 0.0 109.589 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . 0.507 ' HB2' ' HA ' ' A' ' 5' ' ' LEU . . . -62.5 -81.52 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.436 1.085 . . . . 0.0 109.327 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild core ' A' A ' 9' ' ' LYS . . . . . 0.425 ' C ' ' O ' ' A' ' 8' ' ' ALA . 0.0 OUTLIER -38.38 -45.89 1.06 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.518 1.137 . . . . 0.0 109.256 -179.991 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.324 -0.509 0 O-C-N 124.495 1.122 . . . . 0.0 109.271 -179.989 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild core ' A' A ' 3' ' ' TYR . . . . . 0.445 ' CD1' ' O ' ' A' ' 3' ' ' TYR . 2.8 t80 . . . . . 0 N--CA 1.453 -0.298 0 CA-C-O 120.492 0.187 . . . . 0.0 110.958 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 4' ' ' TRP . . . . . 0.432 ' O ' ' N ' ' A' ' 8' ' ' ALA . 0.4 OUTLIER -59.63 -23.54 63.09 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.504 1.128 . . . . 0.0 108.039 179.996 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 5' ' ' LEU . . . . . 0.448 ' HA ' ' HB2' ' A' ' 8' ' ' ALA . 4.3 mp -58.26 -19.28 33.02 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.489 1.118 . . . . 0.0 109.295 -179.973 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -80.39 -16.22 54.98 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.445 1.091 . . . . 0.0 109.34 179.957 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild core ' A' A ' 7' ' ' HIS . . . . . 0.769 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 98.9 m-70 -131.22 16.52 5.03 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.504 1.128 . . . . 0.0 109.611 179.962 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . 0.448 ' HB2' ' HA ' ' A' ' 5' ' ' LEU . . . -46.82 -77.65 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.51 1.131 . . . . 0.0 109.312 179.97 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild core ' A' A ' 9' ' ' LYS . . . . . 0.43 ' C ' ' O ' ' A' ' 8' ' ' ALA . 0.0 OUTLIER -38.33 -47.19 1.19 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.467 1.105 . . . . 0.0 109.271 -179.981 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . 0.769 ' HB3' ' O ' ' A' ' 7' ' ' HIS . . . . . . . . 0 C--N 1.326 -0.449 0 O-C-N 124.461 1.1 . . . . 0.0 109.299 -179.993 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 3' ' ' TYR . . . . . . . . . . . . . 11.3 t80 . . . . . 0 N--CA 1.452 -0.346 0 CA-C-O 120.533 0.206 . . . . 0.0 111.032 . . . . . . . . . 0 0 . 1 . 006 nuclear nobuild core ' A' A ' 4' ' ' TRP . . . . . 0.443 ' O ' ' N ' ' A' ' 8' ' ' ALA . 0.3 OUTLIER -55.75 -26.74 47.2 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.52 1.137 . . . . 0.0 108.046 179.941 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 1.3 tp -60.72 -16.09 36.04 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.475 1.11 . . . . 0.0 109.29 179.996 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -87.07 -3.72 59.1 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.457 1.098 . . . . 0.0 109.316 179.975 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild core ' A' A ' 7' ' ' HIS . . . . . 0.842 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 18.0 m170 -147.95 19.68 1.13 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.495 1.122 . . . . 0.0 109.574 179.979 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . 0.443 ' N ' ' O ' ' A' ' 4' ' ' TRP . . . -38.98 -78.41 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.521 1.138 . . . . 0.0 109.309 179.955 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild core ' A' A ' 9' ' ' LYS . . . . . 0.405 ' O ' ' C ' ' A' ' 10' ' ' ALA . 0.6 OUTLIER -48.53 -40.64 27.59 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.515 1.134 . . . . 0.0 109.337 -179.983 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . 0.842 ' HB3' ' O ' ' A' ' 7' ' ' HIS . . . . . . . . 0 C--N 1.325 -0.481 0 O-C-N 124.51 1.131 . . . . 0.0 109.267 -179.98 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 3' ' ' TYR . . . . . . . . . . . . . 9.1 t80 . . . . . 0 N--CA 1.453 -0.304 0 CA-C-O 120.517 0.199 . . . . 0.0 111.031 . . . . . . . . . 0 0 . 1 . 007 nuclear nobuild core ' A' A ' 4' ' ' TRP . . . . . 0.406 ' O ' ' N ' ' A' ' 7' ' ' HIS . 0.1 OUTLIER -59.77 -18.93 47.09 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.513 1.133 . . . . 0.0 107.995 179.992 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 5.8 mp -55.04 -24.26 23.95 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.499 1.124 . . . . 0.0 109.314 179.976 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -77.21 -18.37 57.76 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.459 1.099 . . . . 0.0 109.327 179.945 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild core ' A' A ' 7' ' ' HIS . . . . . 0.784 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 96.3 m-70 -120.22 17.07 12.35 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.459 1.099 . . . . 0.0 109.632 179.952 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . 0.422 ' O ' ' C ' ' A' ' 9' ' ' LYS . . . -46.05 -80.62 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.483 1.114 . . . . 0.0 109.312 179.974 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild core ' A' A ' 9' ' ' LYS . . . . . 0.422 ' C ' ' O ' ' A' ' 8' ' ' ALA . 0.3 OUTLIER -38.25 -46.23 1.06 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.519 1.137 . . . . 0.0 109.311 179.957 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . 0.784 ' HB3' ' O ' ' A' ' 7' ' ' HIS . . . . . . . . 0 C--N 1.325 -0.471 0 O-C-N 124.507 1.13 . . . . 0.0 109.322 -180.0 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 3' ' ' TYR . . . . . . . . . . . . . 10.4 t80 . . . . . 0 N--CA 1.453 -0.295 0 CA-C-O 120.542 0.21 . . . . 0.0 111.034 . . . . . . . . . 0 0 . 1 . 008 nuclear nobuild core ' A' A ' 4' ' ' TRP . . . . . 0.45 ' O ' ' N ' ' A' ' 8' ' ' ALA . 0.6 OUTLIER -56.56 -27.37 57.58 Favored 'General case' 0 C--N 1.326 -0.452 0 N-CA-C 108.018 -1.104 . . . . 0.0 108.018 179.96 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 5' ' ' LEU . . . . . 0.554 ' HA ' ' HB2' ' A' ' 8' ' ' ALA . 2.0 tp -55.12 -21.91 14.8 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.498 1.124 . . . . 0.0 109.307 -179.986 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -77.13 -19.42 56.95 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.495 1.122 . . . . 0.0 109.297 -179.964 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 99.1 m-70 -128.69 17.46 6.33 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.456 1.098 . . . . 0.0 109.619 179.988 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . 0.554 ' HB2' ' HA ' ' A' ' 5' ' ' LEU . . . -62.54 -83.36 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.524 1.14 . . . . 0.0 109.28 -179.973 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild core ' A' A ' 9' ' ' LYS . . . . . 0.426 ' C ' ' O ' ' A' ' 8' ' ' ALA . 0.0 OUTLIER -38.33 -45.24 0.97 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.481 1.113 . . . . 0.0 109.279 -179.945 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . . . . . . 0 C--N 1.325 -0.488 0 O-C-N 124.517 1.135 . . . . 0.0 109.315 179.941 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild core ' A' A ' 3' ' ' TYR . . . . . 0.509 ' HH ' ' CD2' ' A' ' 7' ' ' HIS . 2.3 t80 . . . . . 0 N--CA 1.452 -0.33 0 CA-C-O 120.458 0.17 . . . . 0.0 111.001 . . . . . . . . . 1 1 . 1 . 009 nuclear nobuild core ' A' A ' 4' ' ' TRP . . . . . . . . . . . . . 0.2 OUTLIER -52.95 -31.06 38.3 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.565 1.166 . . . . 0.0 108.018 179.989 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 5' ' ' LEU . . . . . 0.48 HD12 ' HA ' ' A' ' 5' ' ' LEU . 1.5 tp -56.26 -18.97 12.06 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.499 1.125 . . . . 0.0 109.296 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . 0.415 ' HB3' ' CE1' ' A' ' 3' ' ' TYR . . . -79.46 -13.8 59.34 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.501 1.125 . . . . 0.0 109.31 -179.991 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 7' ' ' HIS . . . . . 0.759 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 98.7 m-70 -132.05 17.53 4.59 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.507 1.129 . . . . 0.0 109.58 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . 0.433 ' O ' ' C ' ' A' ' 9' ' ' LYS . . . -49.07 -77.97 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.484 1.115 . . . . 0.0 109.261 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild core ' A' A ' 9' ' ' LYS . . . . . 0.433 ' C ' ' O ' ' A' ' 8' ' ' ALA . 0.0 OUTLIER -38.29 -46.75 1.13 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.483 1.115 . . . . 0.0 109.276 -179.996 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . 0.759 ' HB3' ' O ' ' A' ' 7' ' ' HIS . . . . . . . . 0 C--N 1.324 -0.504 0 O-C-N 124.467 1.105 . . . . 0.0 109.296 -179.956 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 3' ' ' TYR . . . . . . . . . . . . . 8.5 t80 . . . . . 0 N--CA 1.453 -0.311 0 CA-C-O 120.484 0.183 . . . . 0.0 110.98 . . . . . . . . . 0 0 . 1 . 010 nuclear nobuild core ' A' A ' 4' ' ' TRP . . . . . . . . . . . . . 0.1 OUTLIER -64.52 -21.11 66.59 Favored 'General case' 0 C--N 1.325 -0.467 0 N-CA-C 108.003 -1.11 . . . . 0.0 108.003 179.998 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 5' ' ' LEU . . . . . 0.495 HD12 ' HA ' ' A' ' 5' ' ' LEU . 0.3 OUTLIER -54.95 -24.33 23.33 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.508 1.13 . . . . 0.0 109.268 -179.984 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild core ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -76.96 -18.62 58.13 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.506 1.129 . . . . 0.0 109.306 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild core ' A' A ' 7' ' ' HIS . . . . . 0.78 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 98.5 m-70 -124.64 16.93 8.8 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.488 1.117 . . . . 0.0 109.598 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 8' ' ' ALA . . . . . 0.424 ' O ' ' C ' ' A' ' 9' ' ' LYS . . . -46.52 -79.42 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.469 1.106 . . . . 0.0 109.299 179.976 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 9' ' ' LYS . . . . . 0.424 ' C ' ' O ' ' A' ' 8' ' ' ALA . 1.4 mmtt -38.26 -46.57 1.1 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.53 1.144 . . . . 0.0 109.322 -179.975 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild core ' A' A ' 10' ' ' ALA . . . . . 0.78 ' HB3' ' O ' ' A' ' 7' ' ' HIS . . . . . . . . 0 C--N 1.326 -0.452 0 O-C-N 124.499 1.124 . . . . 0.0 109.315 179.981 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 1' ' ' ILE . . . . . 0.423 HD11 ' CE3' ' A' ' 4' ' ' TRP . 2.3 pp . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 109.319 -0.622 . . . . 0.0 109.319 . . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -113.02 -13.1 13.13 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.49 1.119 . . . . 0.0 109.27 -179.973 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 3' ' ' TYR . . . . . 0.445 ' HH ' ' CD2' ' A' ' 7' ' ' HIS . 15.6 t80 -60.54 -19.24 56.65 Favored 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.441 1.088 . . . . 0.0 111.003 -179.987 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 4' ' ' TRP . . . . . 0.423 ' CE3' HD11 ' A' ' 1' ' ' ILE . 0.4 OUTLIER -54.87 -28.07 47.46 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.481 1.113 . . . . 0.0 107.998 179.942 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 1.1 tp -59.89 -18.02 41.53 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.482 1.114 . . . . 0.0 109.34 179.999 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -80.58 -15.21 57.19 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.456 1.097 . . . . 0.0 109.309 179.974 . . . . . . . . 1 1 . 1 . 001 nuclear nobuild full ' A' A ' 7' ' ' HIS . . . . . 0.86 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 98.8 m-70 -130.27 16.49 5.54 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.474 1.109 . . . . 0.0 109.614 -179.993 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . 0.428 ' O ' ' C ' ' A' ' 9' ' ' LYS . . . -41.02 -78.54 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.507 0 O-C-N 124.526 1.141 . . . . 0.0 109.32 179.982 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . 0.428 ' C ' ' O ' ' A' ' 8' ' ' ALA . 0.2 OUTLIER -38.36 -46.52 1.13 Allowed 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.51 1.131 . . . . 0.0 109.342 179.994 . . . . . . . . 3 3 . 1 . 001 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . 0.86 ' HB3' ' O ' ' A' ' 7' ' ' HIS . . . -41.11 119.45 1.17 Allowed 'General case' 0 C--N 1.325 -0.47 0 O-C-N 124.546 1.154 . . . . 0.0 109.322 179.964 . . . . . . . . 2 2 . 1 . 001 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.001 0 O-C-N 124.542 1.151 . . . . 0.0 110.995 179.985 . . . . . . . . 0 0 . 1 . 002 nuclear nobuild full ' A' A ' 1' ' ' ILE . . . . . 0.701 ' CD1' ' CE3' ' A' ' 4' ' ' TRP . 0.8 OUTLIER . . . . . 0 N--CA 1.453 -0.305 0 N-CA-C 109.31 -0.626 . . . . 0.0 109.31 . . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -113.02 -13.26 13.11 Favored 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.521 1.138 . . . . 0.0 109.292 -179.97 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 3' ' ' TYR . . . . . . . . . . . . . 15.9 t80 -60.89 -22.17 64.04 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.497 1.123 . . . . 0.0 111.0 -179.962 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 4' ' ' TRP . . . . . 0.701 ' CE3' ' CD1' ' A' ' 1' ' ' ILE . 0.3 OUTLIER -52.06 -31.3 29.53 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.533 1.145 . . . . 0.0 108.001 179.996 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 1.2 tp -56.82 -18.97 14.82 Favored 'General case' 0 C--N 1.325 -0.466 0 O-C-N 124.479 1.112 . . . . 0.0 109.325 -179.993 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -79.56 -15.67 57.27 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.433 1.083 . . . . 0.0 109.337 179.965 . . . . . . . . 1 1 . 1 . 002 nuclear nobuild full ' A' A ' 7' ' ' HIS . . . . . 0.795 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 98.7 m-70 -130.26 17.24 5.5 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.491 1.12 . . . . 0.0 109.607 179.957 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . 0.426 ' O ' ' C ' ' A' ' 9' ' ' LYS . . . -45.12 -78.53 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.497 1.123 . . . . 0.0 109.318 179.981 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . 0.426 ' C ' ' O ' ' A' ' 8' ' ' ALA . 0.0 OUTLIER -38.4 -46.89 1.18 Allowed 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.43 1.081 . . . . 0.0 109.264 -179.98 . . . . . . . . 3 3 . 1 . 002 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . 0.795 ' HB3' ' O ' ' A' ' 7' ' ' HIS . . . -40.51 136.93 1.21 Allowed 'General case' 0 C--N 1.324 -0.526 0 O-C-N 124.523 1.14 . . . . 0.0 109.271 -179.977 . . . . . . . . 2 2 . 1 . 002 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.007 0 O-C-N 124.488 1.117 . . . . 0.0 110.989 179.963 . . . . . . . . 0 0 . 1 . 003 nuclear nobuild full ' A' A ' 1' ' ' ILE . . . . . 0.652 ' CD1' ' CE3' ' A' ' 4' ' ' TRP . 0.9 OUTLIER . . . . . 0 N--CA 1.452 -0.33 0 N-CA-C 109.276 -0.639 . . . . 0.0 109.276 . . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -113.9 -11.83 12.76 Favored 'General case' 0 C--N 1.325 -0.491 0 O-C-N 124.506 1.129 . . . . 0.0 109.266 -179.974 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 3' ' ' TYR . . . . . . . . . . . . . 4.1 t80 -60.25 -20.54 59.37 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.553 1.158 . . . . 0.0 110.985 -179.98 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 4' ' ' TRP . . . . . 0.652 ' CE3' ' CD1' ' A' ' 1' ' ' ILE . 0.3 OUTLIER -53.78 -29.22 39.27 Favored 'General case' 0 C--N 1.325 -0.492 0 O-C-N 124.498 1.124 . . . . 0.0 107.981 179.993 . . . . . . . . 3 3 . 1 . 003 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . 0.482 ' HA ' ' HB2' ' A' ' 8' ' ' ALA . 1.4 tp -58.48 -18.79 31.74 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.484 1.115 . . . . 0.0 109.301 -179.986 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -79.58 -15.11 58.25 Favored 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.504 1.127 . . . . 0.0 109.314 -179.974 . . . . . . . . 1 1 . 1 . 003 nuclear nobuild full ' A' A ' 7' ' ' HIS . . . . . 0.583 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 98.8 m-70 -129.99 16.9 5.67 Favored 'General case' 0 C--N 1.325 -0.459 0 O-C-N 124.497 1.123 . . . . 0.0 109.578 179.974 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . 0.482 ' HB2' ' HA ' ' A' ' 5' ' ' LEU . . . -55.38 -79.6 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.528 1.142 . . . . 0.0 109.289 -179.999 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . 0.419 ' C ' ' O ' ' A' ' 8' ' ' ALA . 4.0 mptt -38.3 -46.51 1.11 Allowed 'General case' 0 C--N 1.324 -0.522 0 O-C-N 124.517 1.136 . . . . 0.0 109.331 179.977 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . 0.583 ' HB3' ' O ' ' A' ' 7' ' ' HIS . . . -40.48 114.89 0.5 Allowed 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.557 1.161 . . . . 0.0 109.328 179.99 . . . . . . . . 2 2 . 1 . 003 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.969 0 O-C-N 124.448 1.093 . . . . 0.0 110.998 -179.967 . . . . . . . . 0 0 . 1 . 004 nuclear nobuild full ' A' A ' 1' ' ' ILE . . . . . 0.558 HD13 ' HB3' ' A' ' 3' ' ' TYR . 1.3 pp . . . . . 0 N--CA 1.453 -0.292 0 N-CA-C 109.287 -0.635 . . . . 0.0 109.287 . . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -75.81 -9.7 58.82 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.462 1.101 . . . . 0.0 109.295 -179.996 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 3' ' ' TYR . . . . . 0.558 ' HB3' HD13 ' A' ' 1' ' ' ILE . 1.6 t80 -58.73 -22.76 58.44 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.511 1.132 . . . . 0.0 111.001 179.993 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 4' ' ' TRP . . . . . 0.455 ' CE3' HD11 ' A' ' 1' ' ' ILE . 0.3 OUTLIER -51.97 -30.71 26.04 Favored 'General case' 0 C--N 1.325 -0.463 0 N-CA-C 107.993 -1.114 . . . . 0.0 107.993 179.978 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . 0.507 ' HA ' ' HB2' ' A' ' 8' ' ' ALA . 2.1 tp -56.91 -19.27 16.93 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.523 1.14 . . . . 0.0 109.306 -179.988 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . 0.461 ' HB3' ' CE1' ' A' ' 3' ' ' TYR . . . -79.33 -14.7 58.82 Favored 'General case' 0 C--N 1.325 -0.461 0 O-C-N 124.462 1.101 . . . . 0.0 109.297 179.995 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 7' ' ' HIS . . . . . 0.413 ' NE2' ' OH ' ' A' ' 3' ' ' TYR . 98.7 m-70 -131.64 17.5 4.79 Favored 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.5 1.125 . . . . 0.0 109.589 179.99 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . 0.507 ' HB2' ' HA ' ' A' ' 5' ' ' LEU . . . -62.5 -81.52 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.436 1.085 . . . . 0.0 109.327 179.991 . . . . . . . . 2 2 . 1 . 004 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . 0.425 ' C ' ' O ' ' A' ' 8' ' ' ALA . 0.0 OUTLIER -38.38 -45.89 1.06 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.518 1.137 . . . . 0.0 109.256 -179.991 . . . . . . . . 3 3 . 1 . 004 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -40.41 144.7 0.21 Allowed 'General case' 0 C--N 1.324 -0.509 0 O-C-N 124.495 1.122 . . . . 0.0 109.271 -179.989 . . . . . . . . 1 1 . 1 . 004 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.003 0 O-C-N 124.525 1.14 . . . . 0.0 111.008 179.987 . . . . . . . . 0 0 . 1 . 005 nuclear nobuild full ' A' A ' 1' ' ' ILE . . . . . 0.679 HD11 ' CE3' ' A' ' 4' ' ' TRP . 2.6 pp . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 109.298 -0.63 . . . . 0.0 109.298 . . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 0.6 OUTLIER -105.36 -8.28 18.3 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.473 1.108 . . . . 0.0 109.302 -179.974 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 3' ' ' TYR . . . . . 0.445 ' CD1' ' O ' ' A' ' 3' ' ' TYR . 2.8 t80 -57.82 -16.55 11.93 Favored 'General case' 0 C--N 1.325 -0.48 0 O-C-N 124.463 1.102 . . . . 0.0 110.958 179.988 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 4' ' ' TRP . . . . . 0.679 ' CE3' HD11 ' A' ' 1' ' ' ILE . 0.4 OUTLIER -59.63 -23.54 63.09 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.504 1.128 . . . . 0.0 108.039 179.996 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . 0.448 ' HA ' ' HB2' ' A' ' 8' ' ' ALA . 4.3 mp -58.26 -19.28 33.02 Favored 'General case' 0 C--N 1.325 -0.465 0 O-C-N 124.489 1.118 . . . . 0.0 109.295 -179.973 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -80.39 -16.22 54.98 Favored 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.445 1.091 . . . . 0.0 109.34 179.957 . . . . . . . . 1 1 . 1 . 005 nuclear nobuild full ' A' A ' 7' ' ' HIS . . . . . 0.769 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 98.9 m-70 -131.22 16.52 5.03 Favored 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.504 1.128 . . . . 0.0 109.611 179.962 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . 0.448 ' HB2' ' HA ' ' A' ' 5' ' ' LEU . . . -46.82 -77.65 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.469 0 O-C-N 124.51 1.131 . . . . 0.0 109.312 179.97 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . 0.43 ' C ' ' O ' ' A' ' 8' ' ' ALA . 0.0 OUTLIER -38.33 -47.19 1.19 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.467 1.105 . . . . 0.0 109.271 -179.981 . . . . . . . . 3 3 . 1 . 005 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . 0.769 ' HB3' ' O ' ' A' ' 7' ' ' HIS . . . -40.6 -60.99 1.01 Allowed 'General case' 0 C--N 1.326 -0.449 0 O-C-N 124.461 1.1 . . . . 0.0 109.299 -179.993 . . . . . . . . 2 2 . 1 . 005 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.017 0 O-C-N 124.556 1.16 . . . . 0.0 110.995 -179.962 . . . . . . . . 0 0 . 1 . 006 nuclear nobuild full ' A' A ' 1' ' ' ILE . . . . . 0.702 ' CD1' ' CE3' ' A' ' 4' ' ' TRP . 0.9 OUTLIER . . . . . 0 N--CA 1.453 -0.31 0 N-CA-C 109.297 -0.631 . . . . 0.0 109.297 . . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . . . . . . . . . 0.1 OUTLIER -113.59 -12.18 12.91 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.443 1.089 . . . . 0.0 109.354 179.985 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 3' ' ' TYR . . . . . . . . . . . . . 11.3 t80 -60.93 -18.62 57.86 Favored 'General case' 0 C--N 1.326 -0.442 0 O-C-N 124.458 1.099 . . . . 0.0 111.032 -179.975 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 4' ' ' TRP . . . . . 0.702 ' CE3' ' CD1' ' A' ' 1' ' ' ILE . 0.3 OUTLIER -55.75 -26.74 47.2 Favored 'General case' 0 C--N 1.325 -0.458 0 O-C-N 124.52 1.137 . . . . 0.0 108.046 179.941 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 1.3 tp -60.72 -16.09 36.04 Favored 'General case' 0 C--N 1.326 -0.454 0 O-C-N 124.475 1.11 . . . . 0.0 109.29 179.996 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -87.07 -3.72 59.1 Favored 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.457 1.098 . . . . 0.0 109.316 179.975 . . . . . . . . 1 1 . 1 . 006 nuclear nobuild full ' A' A ' 7' ' ' HIS . . . . . 0.842 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 18.0 m170 -147.95 19.68 1.13 Allowed 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.495 1.122 . . . . 0.0 109.574 179.979 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . 0.443 ' N ' ' O ' ' A' ' 4' ' ' TRP . . . -38.98 -78.41 0.02 OUTLIER 'General case' 0 C--N 1.324 -0.508 0 O-C-N 124.521 1.138 . . . . 0.0 109.309 179.955 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . 0.405 ' O ' ' C ' ' A' ' 10' ' ' ALA . 0.6 OUTLIER -48.53 -40.64 27.59 Favored 'General case' 0 C--N 1.325 -0.483 0 O-C-N 124.515 1.134 . . . . 0.0 109.337 -179.983 . . . . . . . . 3 3 . 1 . 006 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . 0.842 ' HB3' ' O ' ' A' ' 7' ' ' HIS . . . -39.91 -57.32 1.62 Allowed 'General case' 0 C--N 1.325 -0.481 0 O-C-N 124.51 1.131 . . . . 0.0 109.267 -179.98 . . . . . . . . 2 2 . 1 . 006 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.982 0 O-C-N 124.52 1.137 . . . . 0.0 111.037 -179.998 . . . . . . . . 0 0 . 1 . 007 nuclear nobuild full ' A' A ' 1' ' ' ILE . . . . . 0.824 HD12 ' H3 ' ' A' ' 1' ' ' ILE . 0.1 OUTLIER . . . . . 0 N--CA 1.453 -0.325 0 N-CA-C 109.343 -0.614 . . . . 0.0 109.343 . . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . 0.541 ' ND2' ' H ' ' A' ' 3' ' ' TYR . 0.7 OUTLIER -54.77 -44.18 73.45 Favored 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.463 1.102 . . . . 0.0 109.238 -179.951 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 3' ' ' TYR . . . . . 0.541 ' H ' ' ND2' ' A' ' 2' ' ' ASN . 9.1 t80 -69.95 -22.53 63.16 Favored 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.496 1.123 . . . . 0.0 111.031 179.993 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 4' ' ' TRP . . . . . 0.808 ' CE3' HD13 ' A' ' 1' ' ' ILE . 0.1 OUTLIER -59.77 -18.93 47.09 Favored 'General case' 0 C--N 1.325 -0.484 0 O-C-N 124.513 1.133 . . . . 0.0 107.995 179.992 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . . . . . . . . . 5.8 mp -55.04 -24.26 23.95 Favored 'General case' 0 C--N 1.325 -0.479 0 O-C-N 124.499 1.124 . . . . 0.0 109.314 179.976 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -77.21 -18.37 57.76 Favored 'General case' 0 C--N 1.325 -0.485 0 O-C-N 124.459 1.099 . . . . 0.0 109.327 179.945 . . . . . . . . 1 1 . 1 . 007 nuclear nobuild full ' A' A ' 7' ' ' HIS . . . . . 0.784 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 96.3 m-70 -120.22 17.07 12.35 Favored 'General case' 0 C--N 1.325 -0.493 0 O-C-N 124.459 1.099 . . . . 0.0 109.632 179.952 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . 0.422 ' O ' ' C ' ' A' ' 9' ' ' LYS . . . -46.05 -80.62 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.477 0 O-C-N 124.483 1.114 . . . . 0.0 109.312 179.974 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . 0.422 ' C ' ' O ' ' A' ' 8' ' ' ALA . 0.3 OUTLIER -38.25 -46.23 1.06 Allowed 'General case' 0 C--N 1.325 -0.497 0 O-C-N 124.519 1.137 . . . . 0.0 109.311 179.957 . . . . . . . . 3 3 . 1 . 007 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . 0.784 ' HB3' ' O ' ' A' ' 7' ' ' HIS . . . -40.5 -65.63 0.39 Allowed 'General case' 0 C--N 1.325 -0.471 0 O-C-N 124.507 1.13 . . . . 0.0 109.322 -180.0 . . . . . . . . 2 2 . 1 . 007 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 1.016 0 O-C-N 124.503 1.127 . . . . 0.0 111.005 179.994 . . . . . . . . 0 0 . 1 . 008 nuclear nobuild full ' A' A ' 1' ' ' ILE . . . . . 0.709 ' CD1' ' CE3' ' A' ' 4' ' ' TRP . 0.2 OUTLIER . . . . . 0 N--CA 1.453 -0.281 0 N-CA-C 109.243 -0.651 . . . . 0.0 109.243 . . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . 0.526 ' ND2' ' H ' ' A' ' 3' ' ' TYR . 0.7 OUTLIER -50.78 -44.07 58.71 Favored 'General case' 0 C--N 1.325 -0.457 0 O-C-N 124.473 1.108 . . . . 0.0 109.336 179.963 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 3' ' ' TYR . . . . . 0.526 ' H ' ' ND2' ' A' ' 2' ' ' ASN . 10.4 t80 -70.7 -22.23 62.48 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.519 1.137 . . . . 0.0 111.034 179.952 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 4' ' ' TRP . . . . . 0.709 ' CE3' ' CD1' ' A' ' 1' ' ' ILE . 0.6 OUTLIER -56.56 -27.37 57.58 Favored 'General case' 0 C--N 1.326 -0.452 0 N-CA-C 108.018 -1.104 . . . . 0.0 108.018 179.96 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . 0.554 ' HA ' ' HB2' ' A' ' 8' ' ' ALA . 2.0 tp -55.12 -21.91 14.8 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.498 1.124 . . . . 0.0 109.307 -179.986 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -77.13 -19.42 56.95 Favored 'General case' 0 C--N 1.325 -0.463 0 O-C-N 124.495 1.122 . . . . 0.0 109.297 -179.964 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 7' ' ' HIS . . . . . . . . . . . . . 99.1 m-70 -128.69 17.46 6.33 Favored 'General case' 0 C--N 1.325 -0.462 0 O-C-N 124.456 1.098 . . . . 0.0 109.619 179.988 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . 0.554 ' HB2' ' HA ' ' A' ' 5' ' ' LEU . . . -62.54 -83.36 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.489 0 O-C-N 124.524 1.14 . . . . 0.0 109.28 -179.973 . . . . . . . . 2 2 . 1 . 008 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . 0.426 ' C ' ' O ' ' A' ' 8' ' ' ALA . 0.0 OUTLIER -38.33 -45.24 0.97 Allowed 'General case' 0 C--N 1.325 -0.46 0 O-C-N 124.481 1.113 . . . . 0.0 109.279 -179.945 . . . . . . . . 3 3 . 1 . 008 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . . . . . . . . . . . -40.3 111.42 0.2 Allowed 'General case' 0 C--N 1.325 -0.488 0 O-C-N 124.517 1.135 . . . . 0.0 109.315 179.941 . . . . . . . . 1 1 . 1 . 008 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.99 0 O-C-N 124.471 1.107 . . . . 0.0 111.033 179.962 . . . . . . . . 0 0 . 1 . 009 nuclear nobuild full ' A' A ' 1' ' ' ILE . . . . . 0.558 HG23 ' N ' ' A' ' 2' ' ' ASN . 0.0 OUTLIER . . . . . 0 N--CA 1.453 -0.307 0 N-CA-C 109.271 -0.641 . . . . 0.0 109.271 . . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . 0.558 ' N ' HG23 ' A' ' 1' ' ' ILE . 3.0 t-20 -164.84 -43.61 0.03 OUTLIER 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.507 1.13 . . . . 0.0 109.301 179.983 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 3' ' ' TYR . . . . . 0.509 ' HH ' ' CD2' ' A' ' 7' ' ' HIS . 2.3 t80 -51.69 -20.53 2.12 Favored 'General case' 0 C--N 1.325 -0.494 0 O-C-N 124.502 1.126 . . . . 0.0 111.001 179.999 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 4' ' ' TRP . . . . . 0.502 ' CE3' ' CD1' ' A' ' 1' ' ' ILE . 0.2 OUTLIER -52.95 -31.06 38.3 Favored 'General case' 0 C--N 1.324 -0.516 0 O-C-N 124.565 1.166 . . . . 0.0 108.018 179.989 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . 0.48 HD12 ' HA ' ' A' ' 5' ' ' LEU . 1.5 tp -56.26 -18.97 12.06 Favored 'General case' 0 C--N 1.325 -0.478 0 O-C-N 124.499 1.125 . . . . 0.0 109.296 -179.984 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . 0.415 ' HB3' ' CE1' ' A' ' 3' ' ' TYR . . . -79.46 -13.8 59.34 Favored 'General case' 0 C--N 1.326 -0.455 0 O-C-N 124.501 1.125 . . . . 0.0 109.31 -179.991 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 7' ' ' HIS . . . . . 0.759 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 98.7 m-70 -132.05 17.53 4.59 Favored 'General case' 0 C--N 1.326 -0.45 0 O-C-N 124.507 1.129 . . . . 0.0 109.58 -179.979 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . 0.433 ' O ' ' C ' ' A' ' 9' ' ' LYS . . . -49.07 -77.97 0.02 OUTLIER 'General case' 0 C--N 1.325 -0.487 0 O-C-N 124.484 1.115 . . . . 0.0 109.261 179.988 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . 0.433 ' C ' ' O ' ' A' ' 8' ' ' ALA . 0.0 OUTLIER -38.29 -46.75 1.13 Allowed 'General case' 0 C--N 1.326 -0.451 0 O-C-N 124.483 1.115 . . . . 0.0 109.276 -179.996 . . . . . . . . 3 3 . 1 . 009 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . 0.759 ' HB3' ' O ' ' A' ' 7' ' ' HIS . . . -40.54 126.18 2.29 Favored 'General case' 0 C--N 1.324 -0.504 0 O-C-N 124.467 1.105 . . . . 0.0 109.296 -179.956 . . . . . . . . 2 2 . 1 . 009 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.53 0.999 0 O-C-N 124.507 1.129 . . . . 0.0 110.992 -179.979 . . . . . . . . 0 0 . 1 . 010 nuclear nobuild full ' A' A ' 1' ' ' ILE . . . . . 0.876 HD12 ' CG ' ' A' ' 4' ' ' TRP . 0.5 OUTLIER . . . . . 0 N--CA 1.453 -0.293 0 N-CA-C 109.337 -0.616 . . . . 0.0 109.337 . . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 2' ' ' ASN . . . . . 0.553 ' H ' HG22 ' A' ' 1' ' ' ILE . 1.5 p30 -64.02 -44.61 92.06 Favored 'General case' 0 C--N 1.325 -0.475 0 O-C-N 124.491 1.119 . . . . 0.0 109.371 179.946 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 3' ' ' TYR . . . . . 0.497 ' N ' ' CG ' ' A' ' 2' ' ' ASN . 8.5 t80 -78.55 -16.53 57.33 Favored 'General case' 0 C--N 1.326 -0.456 0 O-C-N 124.487 1.117 . . . . 0.0 110.98 179.979 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 4' ' ' TRP . . . . . 0.876 ' CG ' HD12 ' A' ' 1' ' ' ILE . 0.1 OUTLIER -64.52 -21.11 66.59 Favored 'General case' 0 C--N 1.325 -0.467 0 N-CA-C 108.003 -1.11 . . . . 0.0 108.003 179.998 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 5' ' ' LEU . . . . . 0.495 HD12 ' HA ' ' A' ' 5' ' ' LEU . 0.3 OUTLIER -54.95 -24.33 23.33 Favored 'General case' 0 C--N 1.325 -0.482 0 O-C-N 124.508 1.13 . . . . 0.0 109.268 -179.984 . . . . . . . . 3 3 . 1 . 010 nuclear nobuild full ' A' A ' 6' ' ' ALA . . . . . . . . . . . . . . . -76.96 -18.62 58.13 Favored 'General case' 0 C--N 1.325 -0.498 0 O-C-N 124.506 1.129 . . . . 0.0 109.306 179.998 . . . . . . . . 1 1 . 1 . 010 nuclear nobuild full ' A' A ' 7' ' ' HIS . . . . . 0.78 ' O ' ' HB3' ' A' ' 10' ' ' ALA . 98.5 m-70 -124.64 16.93 8.8 Favored 'General case' 0 C--N 1.325 -0.476 0 O-C-N 124.488 1.117 . . . . 0.0 109.598 179.989 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 8' ' ' ALA . . . . . 0.424 ' O ' ' C ' ' A' ' 9' ' ' LYS . . . -46.52 -79.42 0.01 OUTLIER 'General case' 0 C--N 1.325 -0.49 0 O-C-N 124.469 1.106 . . . . 0.0 109.299 179.976 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 9' ' ' LYS . . . . . 0.424 ' C ' ' O ' ' A' ' 8' ' ' ALA . 1.4 mmtt -38.26 -46.57 1.1 Allowed 'General case' 0 C--N 1.325 -0.496 0 O-C-N 124.53 1.144 . . . . 0.0 109.322 -179.975 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 10' ' ' ALA . . . . . 0.78 ' HB3' ' O ' ' A' ' 7' ' ' HIS . . . -40.58 -65.48 0.41 Allowed 'General case' 0 C--N 1.326 -0.452 0 O-C-N 124.499 1.124 . . . . 0.0 109.315 179.981 . . . . . . . . 2 2 . 1 . 010 nuclear nobuild full ' A' A ' 11' ' ' GLY . . . . . . . . . . . . . . . . . . . . 0 CA--C 1.531 1.032 0 O-C-N 124.448 1.093 . . . . 0.0 110.957 179.975 . . . . . . . . 0 0 . 1 stop_ save_