data_nef_c34278_6gnz save_entry_information _nef_nmr_meta_data.sf_category nef_nmr_meta_data _nef_nmr_meta_data.sf_framecode entry_information _nef_nmr_meta_data.format_name nmr_exchange_format _nef_nmr_meta_data.format_version 1.1 _nef_nmr_meta_data.program_name . _nef_nmr_meta_data.program_version . _nef_nmr_meta_data.creation_date . _nef_nmr_meta_data.uuid . _nef_nmr_meta_data.coordinate_file_name . loop_ _nef_related_entries.database_name _nef_related_entries.database_accession_code BMRB 34279 PDB 6GNZ stop_ save_ save_assembly _nef_molecular_system.sf_category nef_molecular_system _nef_molecular_system.sf_framecode assembly loop_ _nef_sequence.index _nef_sequence.chain_code _nef_sequence.sequence_code _nef_sequence.residue_name _nef_sequence.linking _nef_sequence.residue_variant _nef_sequence.cis_peptide 1 A 1 ARG start . . 2 A 2 ASN middle . . 3 A 3 LYS middle . . 4 A 4 LEU middle . . 5 A 5 ALA middle . . 6 A 6 TYR middle . . 7 A 7 ASN middle . . 8 A 8 MET middle . . 9 A 9 GLY middle . false 10 A 10 HIS middle . . 11 A 11 TYR middle . . 12 A 12 ALA middle . . 13 A 13 GLY middle . false 14 A 14 LYS middle . . 15 A 15 ALA middle . . 16 A 16 THR middle . . 17 A 17 ILE middle . . 18 A 18 PHE middle . . 19 A 19 GLY middle . false 20 A 20 LEU middle . . 21 A 21 ALA middle . . 22 A 22 ALA middle . . 23 A 23 TRP middle . . 24 A 24 ALA middle . . 25 A 25 LEU middle . . 26 A 26 LEU middle . . 27 A 27 ALA end . . stop_ save_ save_assigned_chemical_shifts_1 _nef_chemical_shift_list.sf_category nef_chemical_shift_list _nef_chemical_shift_list.sf_framecode assigned_chemical_shifts_1 loop_ _nef_chemical_shift.chain_code _nef_chemical_shift.sequence_code _nef_chemical_shift.residue_name _nef_chemical_shift.atom_name _nef_chemical_shift.element _nef_chemical_shift.isotope_number _nef_chemical_shift.value _nef_chemical_shift.value_uncertainty A 1 ARG HA H 1 4.028 0.03 A 1 ARG HB2 H 1 1.886 0.03 A 1 ARG HB3 H 1 1.886 0.03 A 1 ARG HD2 H 1 3.138 0.03 A 1 ARG HD3 H 1 3.138 0.03 A 1 ARG HE H 1 7.396 0.03 A 1 ARG HG2 H 1 1.638 0.03 A 1 ARG HG3 H 1 1.582 0.03 A 1 ARG CA C 13 55.109 0.30 A 1 ARG CB C 13 30.602 0.30 A 1 ARG CD C 13 42.983 0.30 A 1 ARG CG C 13 26.101 0.30 A 1 ARG NE N 15 83.902 0.30 A 2 ASN H H 1 9.007 0.03 A 2 ASN HA H 1 4.696 0.03 A 2 ASN HB2 H 1 2.759 0.03 A 2 ASN HB3 H 1 2.791 0.03 A 2 ASN HD21 H 1 6.908 0.03 A 2 ASN HD22 H 1 7.784 0.03 A 2 ASN CB C 13 38.929 0.30 A 2 ASN N N 15 122.562 0.30 A 2 ASN ND2 N 15 113.126 0.30 A 3 LYS H H 1 8.631 0.03 A 3 LYS HA H 1 4.207 0.03 A 3 LYS HB2 H 1 1.8 0.03 A 3 LYS HB3 H 1 1.743 0.03 A 3 LYS HD2 H 1 1.647 0.03 A 3 LYS HD3 H 1 1.647 0.03 A 3 LYS HE2 H 1 2.948 0.03 A 3 LYS HE3 H 1 2.948 0.03 A 3 LYS HG2 H 1 1.446 0.03 A 3 LYS HG3 H 1 1.407 0.03 A 3 LYS HZ1 H 1 7.628 0.03 A 3 LYS HZ2 H 1 7.628 0.03 A 3 LYS HZ3 H 1 7.628 0.03 A 3 LYS CB C 13 32.607 0.30 A 3 LYS CD C 13 28.995 0.30 A 3 LYS CE C 13 41.814 0.30 A 3 LYS CG C 13 24.706 0.30 A 3 LYS N N 15 122.264 0.30 A 4 LEU H H 1 8.428 0.03 A 4 LEU HA H 1 4.243 0.03 A 4 LEU HB2 H 1 1.67 0.03 A 4 LEU HB3 H 1 1.573 0.03 A 4 LEU HDx% H 1 0.858 0.03 A 4 LEU HDy% H 1 0.907 0.03 A 4 LEU HG H 1 1.65 0.03 A 4 LEU CB C 13 41.896 0.30 A 4 LEU CDx C 13 23.877 0.30 A 4 LEU CDy C 13 25.047 0.30 A 4 LEU CG C 13 27.063 0.30 A 4 LEU N N 15 122.015 0.30 A 5 ALA H H 1 8.24 0.03 A 5 ALA HA H 1 4.156 0.03 A 5 ALA HB% H 1 1.25 0.03 A 5 ALA CA C 13 52.768 0.30 A 5 ALA CB C 13 18.999 0.30 A 5 ALA N N 15 122.993 0.30 A 6 TYR H H 1 7.813 0.03 A 6 TYR HA H 1 4.397 0.03 A 6 TYR HB2 H 1 2.817 0.03 A 6 TYR HB3 H 1 2.964 0.03 A 6 TYR HD1 H 1 7.003 0.03 A 6 TYR HD2 H 1 7.003 0.03 A 6 TYR HEx H 1 6.743 0.03 A 6 TYR HEy H 1 6.743 0.03 A 6 TYR CB C 13 38.892 0.30 A 6 TYR CD1 C 13 132.765 0.30 A 6 TYR CE1 C 13 117.932 0.30 A 6 TYR N N 15 117.43 0.30 A 7 ASN H H 1 8.401 0.03 A 7 ASN HA H 1 4.633 0.03 A 7 ASN HB2 H 1 2.813 0.03 A 7 ASN HB3 H 1 2.752 0.03 A 7 ASN HD21 H 1 6.955 0.03 A 7 ASN HD22 H 1 7.67 0.03 A 7 ASN CB C 13 38.892 0.30 A 7 ASN N N 15 118.755 0.30 A 7 ASN ND2 N 15 112.662 0.30 A 8 MET H H 1 8.543 0.03 A 8 MET HA H 1 4.37 0.03 A 8 MET HB2 H 1 2.082 0.03 A 8 MET HB3 H 1 2.082 0.03 A 8 MET HE% H 1 2.012 0.03 A 8 MET HG2 H 1 2.526 0.03 A 8 MET HG3 H 1 2.647 0.03 A 8 MET CB C 13 32.751 0.30 A 8 MET CE C 13 17.205 0.30 A 8 MET CG C 13 32.535 0.30 A 8 MET N N 15 119.682 0.30 A 9 GLY H H 1 8.536 0.03 A 9 GLY HA2 H 1 3.914 0.03 A 9 GLY HA3 H 1 3.788 0.03 A 9 GLY N N 15 106.901 0.30 A 10 HIS H H 1 8.288 0.03 A 10 HIS HA H 1 4.436 0.03 A 10 HIS HB2 H 1 3.038 0.03 A 10 HIS HB3 H 1 3.038 0.03 A 10 HIS HD2 H 1 6.613 0.03 A 10 HIS HE1 H 1 8.442 0.03 A 10 HIS CB C 13 27.972 0.30 A 10 HIS CD2 C 13 119.479 0.30 A 10 HIS CE1 C 13 136.224 0.30 A 10 HIS N N 15 118.622 0.30 A 11 TYR H H 1 7.97 0.03 A 11 TYR HA H 1 4.319 0.03 A 11 TYR HB2 H 1 2.898 0.03 A 11 TYR HB3 H 1 3.091 0.03 A 11 TYR HD1 H 1 7.092 0.03 A 11 TYR HD2 H 1 7.092 0.03 A 11 TYR HEx H 1 6.859 0.03 A 11 TYR HEy H 1 6.859 0.03 A 11 TYR CB C 13 38.637 0.30 A 11 TYR CD1 C 13 132.583 0.30 A 11 TYR CE1 C 13 118.25 0.30 A 11 TYR N N 15 118.059 0.30 A 12 ALA H H 1 8.005 0.03 A 12 ALA HA H 1 4.132 0.03 A 12 ALA HB% H 1 1.415 0.03 A 12 ALA CA C 13 56.095 0.30 A 12 ALA CB C 13 18.711 0.30 A 12 ALA N N 15 121.668 0.30 A 13 GLY H H 1 8.182 0.03 A 13 GLY HA2 H 1 3.933 0.03 A 13 GLY HA3 H 1 3.933 0.03 A 14 LYS H H 1 8.182 0.03 A 14 LYS HA H 1 4.043 0.03 A 14 LYS HB2 H 1 1.835 0.03 A 14 LYS HB3 H 1 1.875 0.03 A 14 LYS HD2 H 1 1.669 0.03 A 14 LYS HD3 H 1 1.669 0.03 A 14 LYS HE2 H 1 2.906 0.03 A 14 LYS HE3 H 1 2.906 0.03 A 14 LYS HG2 H 1 1.474 0.03 A 14 LYS HG3 H 1 1.385 0.03 A 14 LYS HZ1 H 1 7.832 0.03 A 14 LYS HZ2 H 1 7.832 0.03 A 14 LYS HZ3 H 1 7.832 0.03 A 14 LYS CA C 13 58.25 0.30 A 14 LYS CB C 13 32.793 0.30 A 14 LYS CD C 13 28.848 0.30 A 14 LYS CE C 13 41.814 0.30 A 14 LYS CG C 13 25.022 0.30 A 14 LYS N N 15 120.911 0.30 A 15 ALA H H 1 8.443 0.03 A 15 ALA HA H 1 4.111 0.03 A 15 ALA HB% H 1 1.462 0.03 A 15 ALA CA C 13 54.853 0.30 A 15 ALA CB C 13 18.206 0.30 A 15 ALA N N 15 120.418 0.30 A 16 THR H H 1 7.923 0.03 A 16 THR HA H 1 3.964 0.03 A 16 THR HB H 1 4.277 0.03 A 16 THR HG2% H 1 1.215 0.03 A 16 THR CG2 C 13 21.807 0.30 A 16 THR N N 15 112.927 0.30 A 17 ILE H H 1 7.728 0.03 A 17 ILE HA H 1 3.746 0.03 A 17 ILE HB H 1 1.877 0.03 A 17 ILE HD1% H 1 0.809 0.03 A 17 ILE HG12 H 1 1.568 0.03 A 17 ILE HG13 H 1 1.209 0.03 A 17 ILE HG2% H 1 0.827 0.03 A 17 ILE CB C 13 37.575 0.30 A 17 ILE CD1 C 13 12.807 0.30 A 17 ILE CG1 C 13 27.207 0.30 A 17 ILE CG2 C 13 17.27 0.30 A 17 ILE N N 15 120.536 0.30 A 18 PHE H H 1 8.179 0.03 A 18 PHE HA H 1 4.29 0.03 A 18 PHE HB2 H 1 3.146 0.03 A 18 PHE HB3 H 1 3.146 0.03 A 18 PHE HD1 H 1 7.189 0.03 A 18 PHE HD2 H 1 7.189 0.03 A 18 PHE HE1 H 1 7.213 0.03 A 18 PHE HE2 H 1 7.213 0.03 A 18 PHE HZ H 1 7.187 0.03 A 18 PHE CB C 13 38.564 0.30 A 18 PHE CD1 C 13 131.082 0.30 A 18 PHE CE1 C 13 130.718 0.30 A 18 PHE CZ C 13 129.171 0.30 A 18 PHE N N 15 119.128 0.30 A 19 GLY H H 1 8.598 0.03 A 19 GLY HA2 H 1 3.796 0.03 A 19 GLY HA3 H 1 3.755 0.03 A 19 GLY N N 15 106.9 0.30 A 20 LEU H H 1 8.297 0.03 A 20 LEU HA H 1 4.204 0.03 A 20 LEU HB2 H 1 1.9 0.03 A 20 LEU HB3 H 1 1.563 0.03 A 20 LEU HDx% H 1 0.874 0.03 A 20 LEU HDy% H 1 0.832 0.03 A 20 LEU HG H 1 1.853 0.03 A 20 LEU CB C 13 41.586 0.30 A 20 LEU CG C 13 26.876 0.30 A 20 LEU N N 15 121.166 0.30 A 21 ALA H H 1 8.016 0.03 A 21 ALA HA H 1 4.111 0.03 A 21 ALA HB% H 1 1.455 0.03 A 21 ALA CA C 13 54.874 0.30 A 22 ALA H H 1 7.97 0.03 A 22 ALA HA H 1 3.814 0.03 A 22 ALA HB% H 1 1.469 0.03 A 22 ALA CB C 13 18.209 0.30 A 23 TRP H H 1 7.47 0.03 A 23 TRP HA H 1 4.21 0.03 A 23 TRP HB2 H 1 3.451 0.03 A 23 TRP HB3 H 1 3.34 0.03 A 23 TRP HD1 H 1 7.189 0.03 A 23 TRP HE1 H 1 10.483 0.03 A 23 TRP HE3 H 1 7.475 0.03 A 23 TRP HH2 H 1 7.069 0.03 A 23 TRP HZ2 H 1 7.446 0.03 A 23 TRP HZ3 H 1 6.899 0.03 A 23 TRP CD1 C 13 126.532 0.30 A 23 TRP CE3 C 13 120.252 0.30 A 23 TRP CH2 C 13 123.711 0.30 A 23 TRP CZ2 C 13 114.383 0.30 A 23 TRP CZ3 C 13 120.707 0.30 A 23 TRP NE1 N 15 129.681 0.30 A 24 ALA H H 1 8.264 0.03 A 24 ALA HA H 1 3.934 0.03 A 24 ALA HB% H 1 1.37 0.03 A 24 ALA CA C 13 54.89 0.30 A 24 ALA CB C 13 17.721 0.30 A 24 ALA N N 15 119.366 0.30 A 25 LEU H H 1 7.595 0.03 A 25 LEU HA H 1 4.136 0.03 A 25 LEU HB2 H 1 1.789 0.03 A 25 LEU HB3 H 1 1.534 0.03 A 25 LEU HDx% H 1 0.857 0.03 A 25 LEU HDy% H 1 0.875 0.03 A 25 LEU HG H 1 1.786 0.03 A 25 LEU CB C 13 42.883 0.30 A 25 LEU CDx C 13 23.407 0.30 A 25 LEU CDy C 13 25.161 0.30 A 25 LEU CG C 13 26.876 0.30 A 26 LEU H H 1 7.621 0.03 A 26 LEU HA H 1 4.233 0.03 A 26 LEU HB3 H 1 1.413 0.03 A 26 LEU HDx% H 1 0.815 0.03 A 26 LEU HDy% H 1 0.836 0.03 A 26 LEU HG H 1 1.703 0.03 A 26 LEU CB C 13 43.187 0.30 A 26 LEU CDx C 13 23.126 0.30 A 26 LEU CDy C 13 25.38 0.30 A 26 LEU CG C 13 26.767 0.30 A 27 ALA H H 1 7.663 0.03 A 27 ALA HA H 1 3.981 0.03 A 27 ALA HB% H 1 0.886 0.03 A 27 ALA CA C 13 51.451 0.30 A 27 ALA CB C 13 18.206 0.30 A 27 ALA N N 15 120.741 0.30 stop_ save_ save_DYANA/DIANA_distance_constraints_2 _nef_distance_restraint_list.sf_category nef_distance_restraint_list _nef_distance_restraint_list.sf_framecode DYANA/DIANA_distance_constraints_2 _nef_distance_restraint_list.restraint_origin noe _nef_distance_restraint_list.potential_type upper-bound-parabolic loop_ _nef_distance_restraint.index _nef_distance_restraint.restraint_id _nef_distance_restraint.chain_code_1 _nef_distance_restraint.sequence_code_1 _nef_distance_restraint.residue_name_1 _nef_distance_restraint.atom_name_1 _nef_distance_restraint.chain_code_2 _nef_distance_restraint.sequence_code_2 _nef_distance_restraint.residue_name_2 _nef_distance_restraint.atom_name_2 _nef_distance_restraint.weight _nef_distance_restraint.lower_limit _nef_distance_restraint.upper_limit 1 1 A 8 MET H A 7 ASN HB2 1.0 . 4.65 2 2 A 8 MET H A 7 ASN HB3 1.0 . 4.65 3 3 A 8 MET H A 8 MET HG3 1.0 . 4.89 4 4 A 9 GLY H A 8 MET HG3 1.0 . 5.43 5 5 A 8 MET H A 8 MET HG2 1.0 . 4.89 6 6 A 9 GLY H A 8 MET HG2 1.0 . 5.43 7 7 A 11 TYR H A 11 TYR HB2 1.0 . 3.72 8 8 A 6 TYR H A 6 TYR HB2 1.0 . 3.87 9 9 A 4 LEU H A 3 LYS HE2 1.0 . 4.26 10 9 A 3 LYS HE3 A 4 LEU H 1.0 . 4.26 11 10 A 10 HIS H A 10 HIS HB2 1.0 . 3.56 12 10 A 10 HIS H A 10 HIS HB3 1.0 . 3.56 13 11 A 19 GLY H A 18 PHE HB2 1.0 . 4.19 14 11 A 18 PHE HB3 A 19 GLY H 1.0 . 4.19 15 12 A 18 PHE H A 18 PHE HB2 1.0 . 3.61 16 12 A 18 PHE HB3 A 18 PHE H 1.0 . 3.61 17 13 A 11 TYR H A 11 TYR HB3 1.0 . 4.12 18 14 A 11 TYR HB3 A 12 ALA H 1.0 . 4.45 19 15 A 11 TYR H A 10 HIS HB2 1.0 . 4.19 20 15 A 11 TYR H A 10 HIS HB3 1.0 . 4.19 21 16 A 6 TYR H A 6 TYR HB3 1.0 . 4.05 22 17 A 22 ALA H A 23 TRP HB3 1.0 . 5.50 23 18 A 22 ALA H A 23 TRP HB2 1.0 . 4.84 24 19 A 23 TRP HB2 A 24 ALA H 1.0 . 3.88 25 20 A 23 TRP HB3 A 24 ALA H 1.0 . 3.91 26 21 A 18 PHE HE% A 14 LYS HE2 1.0 . 5.00 27 21 A 14 LYS HE3 A 18 PHE HE% 1.0 . 5.00 28 22 A 11 TYR HD% A 10 HIS HB2 1.0 . 3.65 29 22 A 10 HIS HB3 A 11 TYR HD% 1.0 . 3.65 30 23 A 11 TYR HE% A 10 HIS HB2 1.0 . 4.71 31 23 A 10 HIS HB3 A 11 TYR HE% 1.0 . 4.71 32 24 A 6 TYR HB2 A 10 HIS HD2 1.0 . 5.50 33 25 A 6 TYR HB3 A 10 HIS HD2 1.0 . 5.50 34 26 A 11 TYR HD% A 8 MET HE% 1.0 . 5.48 35 27 A 4 LEU HG A 6 TYR HE% 1.0 . 5.50 36 28 A 6 TYR HE% A 5 ALA HB% 1.0 . 5.31 37 29 A 11 TYR HE% A 15 ALA HB% 1.0 . 5.50 38 30 A 22 ALA HB% A 23 TRP HZ3 1.0 . 4.84 39 31 A 4 LEU HB3 A 6 TYR HD% 1.0 . 5.26 40 32 A 4 LEU HG A 6 TYR HD% 1.0 . 5.38 41 33 A 5 ALA HB% A 6 TYR HD% 1.0 . 4.98 42 34 A 6 TYR HE% A 4 LEU HDy% 1.0 . 5.50 43 35 A 6 TYR HD% A 4 LEU HDy% 1.0 . 5.50 44 36 A 6 TYR HD% A 4 LEU HDx% 1.0 . 5.50 45 37 A 23 TRP HH2 A 27 ALA HB% 1.0 . 4.93 46 38 A 23 TRP HZ3 A 27 ALA HB% 1.0 . 5.22 47 39 A 23 TRP HZ3 A 26 LEU HDy% 1.0 . 4.28 48 40 A 27 ALA HB% A 23 TRP HD1 1.0 . 4.76 49 41 A 17 ILE HG2% A 18 PHE HD% 1.0 . 4.07 50 42 A 18 PHE HE% A 17 ILE HG2% 1.0 . 4.64 51 43 A 26 LEU HDy% A 23 TRP HE3 1.0 . 4.38 52 44 A 27 ALA HB% A 23 TRP HE3 1.0 . 4.40 53 45 A 23 TRP H A 24 ALA HB% 1.0 . 5.50 54 46 A 23 TRP H A 26 LEU HB3 1.0 . 5.50 55 47 A 22 ALA HB% A 23 TRP H 1.0 . 4.64 56 48 A 22 ALA HB% A 23 TRP HE3 1.0 . 5.07 57 49 A 18 PHE HD% A 14 LYS HG2 1.0 . 4.54 58 50 A 18 PHE HE% A 14 LYS HG2 1.0 . 4.80 59 51 A 18 PHE HD% A 14 LYS HG3 1.0 . 4.54 60 52 A 18 PHE HE% A 14 LYS HG3 1.0 . 4.80 61 53 A 11 TYR HD% A 15 ALA HB% 1.0 . 4.48 62 54 A 11 TYR HD% A 14 LYS HD2 1.0 . 5.50 63 54 A 11 TYR HD% A 14 LYS HD3 1.0 . 5.50 64 55 A 6 TYR HE% A 4 LEU HDx% 1.0 . 5.50 65 56 A 17 ILE HG2% A 17 ILE H 1.0 . 4.12 66 57 A 26 LEU HDy% A 27 ALA H 1.0 . 4.90 67 58 A 27 ALA H A 26 LEU HDx% 1.0 . 5.27 68 59 A 27 ALA HB% A 27 ALA H 1.0 . 3.79 69 60 A 26 LEU H A 25 LEU HDy% 1.0 . 5.50 70 61 A 26 LEU H A 25 LEU HDx% 1.0 . 5.50 71 62 A 26 LEU HDy% A 26 LEU H 1.0 . 5.47 72 63 A 26 LEU HDx% A 26 LEU H 1.0 . 5.50 73 64 A 20 LEU HDx% A 21 ALA H 1.0 . 5.19 74 65 A 21 ALA H A 20 LEU HDy% 1.0 . 4.91 75 66 A 17 ILE HG2% A 16 THR H 1.0 . 4.40 76 67 A 16 THR H A 16 THR HG2% 1.0 . 4.44 77 68 A 6 TYR H A 5 ALA HB% 1.0 . 4.25 78 69 A 17 ILE H A 16 THR HG2% 1.0 . 4.48 79 70 A 17 ILE H A 17 ILE HG13 1.0 . 5.11 80 71 A 4 LEU H A 4 LEU HDy% 1.0 . 5.31 81 72 A 4 LEU H A 4 LEU HDx% 1.0 . 5.31 82 73 A 20 LEU HDx% A 20 LEU H 1.0 . 4.61 83 74 A 20 LEU HDy% A 20 LEU H 1.0 . 4.65 84 75 A 5 ALA H A 4 LEU HDx% 1.0 . 4.66 85 76 A 5 ALA H A 4 LEU HDy% 1.0 . 4.66 86 77 A 18 PHE H A 17 ILE HG2% 1.0 . 4.23 87 78 A 5 ALA HB% A 7 ASN H 1.0 . 5.41 88 79 A 5 ALA HB% A 5 ALA H 1.0 . 3.74 89 80 A 10 HIS H A 5 ALA HB% 1.0 . 5.50 90 81 A 16 THR HG2% A 20 LEU H 1.0 . 5.50 91 82 A 3 LYS H A 3 LYS HG3 1.0 . 4.77 92 83 A 3 LYS H A 3 LYS HG2 1.0 . 4.77 93 84 A 19 GLY H A 15 ALA HB% 1.0 . 5.50 94 85 A 19 GLY H A 21 ALA HB% 1.0 . 5.50 95 86 A 9 GLY H A 12 ALA HB% 1.0 . 4.97 96 87 A 15 ALA HB% A 15 ALA H 1.0 . 3.62 97 88 A 24 ALA H A 24 ALA HB% 1.0 . 3.30 98 89 A 15 ALA HB% A 20 LEU H 1.0 . 4.05 99 90 A 15 ALA HB% A 14 LYS H 1.0 . 5.48 100 91 A 18 PHE H A 21 ALA HB% 1.0 . 5.48 101 92 A 12 ALA HB% A 13 GLY H 1.0 . 3.43 102 93 A 21 ALA H A 16 THR HG2% 1.0 . 5.50 103 94 A 24 ALA HB% A 21 ALA H 1.0 . 4.67 104 95 A 12 ALA H A 12 ALA HB% 1.0 . 3.82 105 96 A 21 ALA H A 21 ALA HB% 1.0 . 3.70 106 97 A 21 ALA H A 20 LEU HB3 1.0 . 5.11 107 98 A 22 ALA H A 20 LEU HB3 1.0 . 5.08 108 99 A 22 ALA H A 22 ALA HB% 1.0 . 3.47 109 100 A 15 ALA HB% A 16 THR H 1.0 . 4.00 110 101 A 22 ALA H A 24 ALA HB% 1.0 . 5.50 111 102 A 16 THR H A 12 ALA HB% 1.0 . 5.50 112 103 A 11 TYR H A 12 ALA HB% 1.0 . 4.33 113 104 A 15 ALA HB% A 17 ILE H 1.0 . 4.92 114 105 A 17 ILE H A 17 ILE HG12 1.0 . 5.11 115 106 A 6 TYR H A 4 LEU HB3 1.0 . 4.14 116 107 A 6 TYR H A 4 LEU HG 1.0 . 5.50 117 108 A 27 ALA H A 25 LEU HB3 1.0 . 5.50 118 109 A 22 ALA HB% A 27 ALA H 1.0 . 5.24 119 110 A 26 LEU HB3 A 27 ALA H 1.0 . 4.53 120 111 A 24 ALA HB% A 25 LEU H 1.0 . 5.50 121 112 A 26 LEU HB3 A 26 LEU H 1.0 . 3.80 122 113 A 21 ALA HB% A 25 LEU H 1.0 . 4.41 123 114 A 26 LEU H A 21 ALA HB% 1.0 . 4.95 124 115 A 25 LEU HB3 A 25 LEU H 1.0 . 4.07 125 116 A 26 LEU H A 25 LEU HB3 1.0 . 4.40 126 117 A 3 LYS H A 3 LYS HD2 1.0 . 5.23 127 117 A 3 LYS H A 3 LYS HD3 1.0 . 5.23 128 118 A 3 LYS H A 4 LEU HB2 1.0 . 5.50 129 119 A 4 LEU H A 4 LEU HB2 1.0 . 3.72 130 120 A 10 HIS HE1 A 14 LYS HD2 1.0 . 4.03 131 120 A 14 LYS HD3 A 10 HIS HE1 1.0 . 4.03 132 121 A 20 LEU H A 20 LEU HB3 1.0 . 4.18 133 122 A 4 LEU HB3 A 5 ALA H 1.0 . 4.50 134 123 A 24 ALA H A 20 LEU HB3 1.0 . 5.08 135 124 A 4 LEU HG A 5 ALA H 1.0 . 4.60 136 125 A 14 LYS H A 14 LYS HD2 1.0 . 5.22 137 125 A 14 LYS HD3 A 14 LYS H 1.0 . 5.22 138 126 A 2 ASN H A 1 ARG HB2 1.0 . 4.47 139 126 A 1 ARG HB3 A 2 ASN H 1.0 . 4.47 140 127 A 8 MET H A 8 MET HB2 1.0 . 3.80 141 127 A 8 MET H A 8 MET HB3 1.0 . 3.80 142 128 A 9 GLY H A 8 MET HB2 1.0 . 4.21 143 128 A 9 GLY H A 8 MET HB3 1.0 . 4.21 144 129 A 8 MET H A 8 MET HE% 1.0 . 5.43 145 130 A 4 LEU H A 8 MET HB2 1.0 . 5.29 146 130 A 4 LEU H A 8 MET HB3 1.0 . 5.29 147 131 A 7 ASN H A 8 MET HB2 1.0 . 5.50 148 131 A 7 ASN H A 8 MET HB3 1.0 . 5.50 149 132 A 10 HIS H A 8 MET HB2 1.0 . 5.50 150 132 A 10 HIS H A 8 MET HB3 1.0 . 5.50 151 133 A 12 ALA H A 8 MET HB2 1.0 . 5.50 152 133 A 12 ALA H A 8 MET HB3 1.0 . 5.50 153 134 A 21 ALA H A 20 LEU HB2 1.0 . 4.59 154 135 A 21 ALA H A 20 LEU HG 1.0 . 4.95 155 136 A 16 THR H A 20 LEU HB2 1.0 . 4.75 156 137 A 16 THR H A 14 LYS HB3 1.0 . 5.50 157 138 A 16 THR H A 14 LYS HB2 1.0 . 5.50 158 139 A 16 THR H A 17 ILE HB 1.0 . 5.50 159 140 A 14 LYS H A 14 LYS HB3 1.0 . 3.77 160 141 A 20 LEU H A 20 LEU HG 1.0 . 4.39 161 142 A 20 LEU H A 20 LEU HB2 1.0 . 4.06 162 143 A 24 ALA H A 20 LEU HG 1.0 . 4.32 163 144 A 15 ALA H A 14 LYS HB2 1.0 . 5.50 164 145 A 21 ALA H A 25 LEU HB2 1.0 . 5.50 165 146 A 17 ILE H A 17 ILE HB 1.0 . 3.96 166 147 A 25 LEU H A 25 LEU HB2 1.0 . 3.71 167 148 A 26 LEU H A 25 LEU HB2 1.0 . 4.02 168 149 A 1 ARG HE A 1 ARG HB2 1.0 . 4.75 169 149 A 1 ARG HB3 A 1 ARG HE 1.0 . 4.75 170 150 A 26 LEU H A 26 LEU HG 1.0 . 4.28 171 151 A 27 ALA H A 26 LEU HG 1.0 . 4.22 172 152 A 27 ALA H A 25 LEU HB2 1.0 . 5.50 173 153 A 18 PHE HD% A 14 LYS HB3 1.0 . 4.44 174 154 A 18 PHE HD% A 14 LYS HD2 1.0 . 5.50 175 154 A 18 PHE HD% A 14 LYS HD3 1.0 . 5.50 176 155 A 18 PHE HE% A 14 LYS HD2 1.0 . 5.50 177 155 A 18 PHE HE% A 14 LYS HD3 1.0 . 5.50 178 156 A 8 MET H A 10 HIS HB2 1.0 . 5.50 179 156 A 8 MET H A 10 HIS HB3 1.0 . 5.50 180 157 A 9 GLY H A 10 HIS HB2 1.0 . 5.50 181 157 A 9 GLY H A 10 HIS HB3 1.0 . 5.50 182 158 A 10 HIS HE1 A 14 LYS HE2 1.0 . 5.09 183 158 A 14 LYS HE3 A 10 HIS HE1 1.0 . 5.09 184 159 A 6 TYR HB2 A 5 ALA H 1.0 . 5.02 185 160 A 6 TYR HB2 A 10 HIS H 1.0 . 5.50 186 161 A 6 TYR H A 10 HIS HB2 1.0 . 5.50 187 161 A 6 TYR H A 10 HIS HB3 1.0 . 5.50 188 162 A 14 LYS HZ% A 10 HIS HB2 1.0 . 5.50 189 162 A 10 HIS HB3 A 14 LYS HZ% 1.0 . 5.50 190 163 A 18 PHE HD% A 17 ILE HA 1.0 . 5.50 191 164 A 23 TRP HD1 A 24 ALA HA 1.0 . 5.50 192 165 A 17 ILE H A 16 THR HB 1.0 . 4.15 193 166 A 27 ALA H A 23 TRP HA 1.0 . 4.37 194 167 A 23 TRP HE3 A 23 TRP HA 1.0 . 4.00 195 168 A 18 PHE HD% A 15 ALA HA 1.0 . 4.68 196 169 A 23 TRP HD1 A 23 TRP HA 1.0 . 4.41 197 170 A 18 PHE HD% A 18 PHE HA 1.0 . 3.91 198 171 A 18 PHE HD% A 14 LYS HA 1.0 . 5.26 199 172 A 18 PHE HE% A 14 LYS HA 1.0 . 5.50 200 173 A 11 TYR HD% A 15 ALA HA 1.0 . 5.50 201 174 A 6 TYR HD% A 5 ALA HA 1.0 . 5.50 202 175 A 11 TYR HD% A 11 TYR HA 1.0 . 3.80 203 176 A 11 TYR HD% A 8 MET HA 1.0 . 4.55 204 177 A 6 TYR HD% A 6 TYR HA 1.0 . 4.00 205 178 A 6 TYR HD% A 10 HIS HA 1.0 . 5.47 206 179 A 11 TYR HE% A 11 TYR HA 1.0 . 5.02 207 180 A 23 TRP HZ3 A 23 TRP HA 1.0 . 4.74 208 181 A 6 TYR HE% A 6 TYR HA 1.0 . 4.97 209 182 A 10 HIS HD2 A 10 HIS HA 1.0 . 5.50 210 183 A 19 GLY H A 16 THR HA 1.0 . 5.15 211 184 A 20 LEU H A 19 GLY HA3 1.0 . 3.56 212 185 A 19 GLY H A 15 ALA HA 1.0 . 4.12 213 186 A 14 LYS H A 11 TYR HA 1.0 . 4.05 214 187 A 24 ALA H A 21 ALA HA 1.0 . 4.40 215 188 A 18 PHE H A 15 ALA HA 1.0 . 4.36 216 189 A 20 LEU H A 16 THR HA 1.0 . 3.44 217 190 A 12 ALA H A 13 GLY HA2 1.0 . 5.24 218 190 A 12 ALA H A 13 GLY HA3 1.0 . 5.24 219 191 A 21 ALA H A 16 THR HA 1.0 . 5.50 220 192 A 15 ALA H A 16 THR HA 1.0 . 5.30 221 193 A 15 ALA H A 13 GLY HA2 1.0 . 4.30 222 193 A 15 ALA H A 13 GLY HA3 1.0 . 4.30 223 194 A 7 ASN H A 4 LEU HA 1.0 . 4.42 224 195 A 10 HIS H A 6 TYR HA 1.0 . 5.13 225 196 A 5 ALA H A 6 TYR HA 1.0 . 5.48 226 197 A 11 TYR H A 8 MET HA 1.0 . 4.91 227 198 A 12 ALA H A 8 MET HA 1.0 . 5.40 228 199 A 21 ALA H A 18 PHE HA 1.0 . 4.46 229 200 A 6 TYR H A 4 LEU HA 1.0 . 4.83 230 201 A 9 GLY H A 5 ALA HA 1.0 . 4.10 231 202 A 8 MET H A 3 LYS HA 1.0 . 5.09 232 203 A 9 GLY H A 10 HIS HA 1.0 . 5.50 233 204 A 8 MET H A 4 LEU HA 1.0 . 5.46 234 205 A 21 ALA H A 19 GLY HA3 1.0 . 5.50 235 206 A 12 ALA H A 11 TYR HD% 1.0 . 5.46 236 207 A 6 TYR HD% A 10 HIS HE1 1.0 . 5.50 237 208 A 11 TYR H A 11 TYR HE% 1.0 . 4.94 238 209 A 11 TYR HD% A 10 HIS HD2 1.0 . 5.25 239 210 A 11 TYR HE% A 10 HIS HD2 1.0 . 5.06 240 211 A 10 HIS HD2 A 6 TYR HD% 1.0 . 5.50 241 212 A 10 HIS HD2 A 6 TYR HE% 1.0 . 5.50 242 213 A 6 TYR H A 6 TYR HD% 1.0 . 4.49 243 214 A 6 TYR H A 6 TYR HE% 1.0 . 5.50 244 215 A 18 PHE H A 18 PHE HD% 1.0 . 4.50 245 216 A 24 ALA H A 23 TRP HD1 1.0 . 5.50 246 217 A 11 TYR H A 11 TYR HD% 1.0 . 3.94 247 218 A 18 PHE HD% A 21 ALA H 1.0 . 5.50 248 219 A 11 TYR HD% A 14 LYS H 1.0 . 5.50 249 220 A 10 HIS H A 11 TYR HD% 1.0 . 5.17 250 221 A 6 TYR HD% A 5 ALA H 1.0 . 5.50 251 222 A 10 HIS H A 10 HIS HD2 1.0 . 5.50 252 223 A 6 TYR HD% A 7 ASN H 1.0 . 4.75 253 224 A 24 ALA H A 23 TRP H 1.0 . 4.67 254 225 A 22 ALA H A 23 TRP H 1.0 . 3.92 255 226 A 22 ALA H A 25 LEU H 1.0 . 5.00 256 227 A 22 ALA H A 26 LEU H 1.0 . 5.41 257 228 A 8 MET H A 11 TYR HD% 1.0 . 5.45 258 229 A 19 GLY H A 18 PHE HD% 1.0 . 4.98 259 230 A 11 TYR HD% A 15 ALA H 1.0 . 5.50 260 231 A 8 MET H A 6 TYR H 1.0 . 5.11 261 232 A 9 GLY H A 6 TYR H 1.0 . 5.50 262 233 A 6 TYR H A 7 ASN H 1.0 . 4.44 263 234 A 6 TYR H A 5 ALA H 1.0 . 4.27 264 235 A 16 THR H A 15 ALA H 1.0 . 4.14 265 236 A 19 GLY H A 18 PHE H 1.0 . 4.11 266 237 A 18 PHE H A 16 THR H 1.0 . 5.40 267 238 A 16 THR H A 20 LEU H 1.0 . 4.56 268 239 A 12 ALA H A 13 GLY H 1.0 . 3.62 269 240 A 12 ALA H A 15 ALA H 1.0 . 5.49 270 241 A 4 LEU H A 3 LYS H 1.0 . 4.74 271 242 A 8 MET H A 7 ASN H 1.0 . 4.11 272 243 A 8 MET H A 5 ALA H 1.0 . 5.50 273 244 A 9 GLY H A 5 ALA H 1.0 . 5.50 274 245 A 19 GLY H A 20 LEU H 1.0 . 4.22 275 246 A 9 GLY H A 10 HIS H 1.0 . 4.37 276 247 A 15 ALA H A 14 LYS H 1.0 . 4.10 277 248 A 4 LEU H A 5 ALA H 1.0 . 4.72 278 249 A 18 PHE H A 17 ILE H 1.0 . 4.36 279 250 A 11 TYR H A 10 HIS H 1.0 . 3.68 280 251 A 10 HIS H A 12 ALA H 1.0 . 4.10 281 252 A 14 LYS H A 14 LYS HZ% 1.0 . 4.80 282 253 A 17 ILE H A 16 THR H 1.0 . 4.20 283 254 A 3 LYS H A 2 ASN H 1.0 . 5.50 284 255 A 16 THR H A 14 LYS H 1.0 . 3.96 285 256 A 23 TRP H A 25 LEU H 1.0 . 4.37 286 257 A 23 TRP H A 27 ALA H 1.0 . 5.50 287 258 A 23 TRP HE3 A 27 ALA H 1.0 . 5.50 288 259 A 10 HIS HA A 14 LYS HE2 1.0 . 5.50 289 259 A 14 LYS HE3 A 10 HIS HA 1.0 . 5.50 290 260 A 15 ALA HA A 18 PHE HB2 1.0 . 3.61 291 260 A 18 PHE HB3 A 15 ALA HA 1.0 . 3.61 292 261 A 4 LEU HA A 3 LYS HE2 1.0 . 5.04 293 261 A 3 LYS HE3 A 4 LEU HA 1.0 . 5.04 294 262 A 21 ALA HB% A 18 PHE HA 1.0 . 3.78 295 263 A 22 ALA HB% A 23 TRP HA 1.0 . 3.95 296 264 A 14 LYS HB3 A 15 ALA HA 1.0 . 4.50 297 265 A 24 ALA HB% A 21 ALA HA 1.0 . 3.77 298 266 A 5 ALA HB% A 4 LEU HA 1.0 . 4.06 299 267 A 16 THR HG2% A 16 THR HA 1.0 . 3.27 300 268 A 20 LEU HDx% A 20 LEU HA 1.0 . 3.56 301 269 A 17 ILE HG2% A 18 PHE HA 1.0 . 3.66 302 270 A 20 LEU HDx% A 16 THR HA 1.0 . 3.90 303 271 A 26 LEU HDx% A 27 ALA HA 1.0 . 5.00 304 272 A 17 ILE HG2% A 17 ILE HA 1.0 . 3.93 305 273 A 17 ILE HA A 17 ILE HD1% 1.0 . 4.08 306 274 A 20 LEU HDx% A 19 GLY HA3 1.0 . 4.68 307 275 A 21 ALA HB% A 18 PHE HB2 1.0 . 4.20 308 275 A 18 PHE HB3 A 21 ALA HB% 1.0 . 4.20 309 276 A 15 ALA HB% A 18 PHE HB2 1.0 . 5.50 310 276 A 18 PHE HB3 A 15 ALA HB% 1.0 . 5.50 311 277 A 4 LEU HB2 A 3 LYS HE2 1.0 . 5.02 312 277 A 3 LYS HE3 A 4 LEU HB2 1.0 . 5.02 313 278 A 17 ILE HG2% A 18 PHE HB2 1.0 . 4.35 314 278 A 18 PHE HB3 A 17 ILE HG2% 1.0 . 4.35 315 279 A 23 TRP HB3 A 20 LEU HDy% 1.0 . 5.12 316 280 A 23 TRP HB2 A 24 ALA HB% 1.0 . 4.83 317 281 A 23 TRP HB3 A 24 ALA HB% 1.0 . 4.27 318 282 A 23 TRP HB3 A 22 ALA HB% 1.0 . 5.05 319 283 A 23 TRP HB2 A 22 ALA HB% 1.0 . 4.09 320 284 A 3 LYS HE3 A 3 LYS HB3 1.0 . 4.14 321 284 A 3 LYS HB3 A 3 LYS HE2 1.0 . 4.14 322 285 A 14 LYS HB2 A 13 GLY HA2 1.0 . 5.07 323 285 A 14 LYS HB2 A 13 GLY HA3 1.0 . 5.07 324 286 A 20 LEU HG A 16 THR HA 1.0 . 5.44 325 287 A 20 LEU HB3 A 16 THR HA 1.0 . 4.75 326 288 A 12 ALA HB% A 8 MET HA 1.0 . 5.22 327 289 A 12 ALA HB% A 8 MET HB2 1.0 . 5.50 328 289 A 12 ALA HB% A 8 MET HB3 1.0 . 5.50 329 290 A 8 MET HE% A 12 ALA HB% 1.0 . 5.50 330 291 A 8 MET HE% A 15 ALA HB% 1.0 . 5.50 331 292 A 22 ALA HB% A 26 LEU HDy% 1.0 . 2.78 332 293 A 15 ALA HB% A 20 LEU HDx% 1.0 . 4.59 333 294 A 21 ALA HB% A 25 LEU HDy% 1.0 . 5.50 334 295 A 27 ALA HB% A 26 LEU HB3 1.0 . 3.94 335 296 A 24 ALA HB% A 20 LEU HDy% 1.0 . 5.25 336 297 A 26 LEU HDy% A 26 LEU HB3 1.0 . 3.59 337 298 A 21 ALA HB% A 25 LEU HDx% 1.0 . 5.50 338 299 A 21 ALA HB% A 25 LEU HB2 1.0 . 3.04 339 300 A 20 LEU HDy% A 16 THR HG2% 1.0 . 3.19 340 301 A 20 LEU HDx% A 16 THR HG2% 1.0 . 2.99 341 302 A 17 ILE HB A 17 ILE HD1% 1.0 . 3.54 342 303 A 20 LEU HDx% A 20 LEU HB2 1.0 . 3.52 343 304 A 20 LEU HDy% A 20 LEU HB3 1.0 . 3.17 344 305 A 16 THR HG2% A 20 LEU HB2 1.0 . 4.21 345 306 A 1 ARG HB3 A 1 ARG HD2 1.0 . 3.43 346 306 A 1 ARG HD3 A 1 ARG HB2 1.0 . 3.43 347 306 A 1 ARG HB3 A 1 ARG HD3 1.0 . 3.43 348 306 A 1 ARG HB2 A 1 ARG HD2 1.0 . 3.43 349 307 A 26 LEU HDx% A 26 LEU HA 1.0 . 3.26 350 308 A 4 LEU HA A 4 LEU HDx% 1.0 . 4.13 351 309 A 27 ALA HB% A 23 TRP HA 1.0 . 3.65 352 310 A 4 LEU HA A 4 LEU HDy% 1.0 . 4.13 353 311 A 17 ILE HG2% A 14 LYS HA 1.0 . 3.86 354 312 A 20 LEU HDy% A 16 THR HA 1.0 . 3.58 355 313 A 25 LEU HB3 A 25 LEU HA 1.0 . 2.99 356 314 A 3 LYS HA A 3 LYS HD2 1.0 . 4.61 357 314 A 3 LYS HD3 A 3 LYS HA 1.0 . 4.61 358 315 A 4 LEU HB2 A 3 LYS HA 1.0 . 5.31 359 316 A 25 LEU HA A 25 LEU HG 1.0 . 3.77 360 317 A 20 LEU HG A 20 LEU HA 1.0 . 3.47 361 318 A 14 LYS HA A 14 LYS HD2 1.0 . 3.73 362 318 A 14 LYS HD3 A 14 LYS HA 1.0 . 3.73 363 319 A 15 ALA HB% A 16 THR HA 1.0 . 3.97 364 320 A 12 ALA HB% A 13 GLY HA2 1.0 . 3.60 365 320 A 12 ALA HB% A 13 GLY HA3 1.0 . 3.60 366 321 A 13 GLY HA3 A 14 LYS HD2 1.0 . 4.66 367 321 A 13 GLY HA2 A 14 LYS HD2 1.0 . 4.66 368 321 A 14 LYS HD3 A 13 GLY HA2 1.0 . 4.66 369 321 A 14 LYS HD3 A 13 GLY HA3 1.0 . 4.66 370 322 A 17 ILE HB A 16 THR HB 1.0 . 4.35 371 323 A 23 TRP HB3 A 20 LEU HDx% 1.0 . 5.50 372 324 A 23 TRP HB3 A 27 ALA HB% 1.0 . 4.29 373 325 A 23 TRP HB2 A 20 LEU HDy% 1.0 . 5.50 374 326 A 23 TRP HB2 A 20 LEU HDx% 1.0 . 4.89 375 327 A 23 TRP HB2 A 27 ALA HB% 1.0 . 5.15 376 328 A 14 LYS HE3 A 14 LYS HG2 1.0 . 4.00 377 328 A 14 LYS HG2 A 14 LYS HE2 1.0 . 4.00 378 329 A 14 LYS HE2 A 14 LYS HG3 1.0 . 4.00 379 329 A 14 LYS HE3 A 14 LYS HG3 1.0 . 4.00 380 330 A 14 LYS HB3 A 14 LYS HE2 1.0 . 5.45 381 330 A 14 LYS HE3 A 14 LYS HB3 1.0 . 5.45 382 331 A 14 LYS HB2 A 14 LYS HE2 1.0 . 5.50 383 331 A 14 LYS HE3 A 14 LYS HB2 1.0 . 5.50 384 332 A 3 LYS HE3 A 3 LYS HB2 1.0 . 4.14 385 332 A 3 LYS HB2 A 3 LYS HE2 1.0 . 4.14 386 333 A 8 MET HE% A 8 MET HA 1.0 . 4.33 387 334 A 5 ALA HA A 8 MET HB2 1.0 . 4.40 388 334 A 8 MET HB3 A 5 ALA HA 1.0 . 4.40 389 335 A 8 MET HE% A 12 ALA HA 1.0 . 5.31 390 336 A 8 MET HE% A 3 LYS HA 1.0 . 5.46 391 337 A 3 LYS HA A 8 MET HB2 1.0 . 5.13 392 337 A 8 MET HB3 A 3 LYS HA 1.0 . 5.13 393 338 A 20 LEU HB2 A 16 THR HA 1.0 . 4.52 394 339 A 3 LYS HA A 3 LYS HE2 1.0 . 4.14 395 339 A 3 LYS HE3 A 3 LYS HA 1.0 . 4.14 396 340 A 1 ARG HA A 1 ARG HD2 1.0 . 4.13 397 340 A 1 ARG HD3 A 1 ARG HA 1.0 . 4.13 398 341 A 17 ILE H A 14 LYS HA 1.0 . 5.50 399 342 A 4 LEU H A 7 ASN HA 1.0 . 5.50 400 343 A 21 ALA H A 19 GLY HA2 1.0 . 5.50 401 344 A 10 HIS HE1 A 10 HIS HA 1.0 . 4.50 402 345 A 10 HIS H A 5 ALA HA 1.0 . 5.50 403 346 A 16 THR H A 14 LYS HA 1.0 . 5.50 404 347 A 11 TYR HB2 A 10 HIS H 1.0 . 5.15 405 348 A 11 TYR HB2 A 13 GLY H 1.0 . 5.50 406 349 A 11 TYR HB2 A 14 LYS H 1.0 . 5.50 407 350 A 14 LYS H A 14 LYS HE2 1.0 . 5.50 408 350 A 14 LYS HE3 A 14 LYS H 1.0 . 5.50 409 351 A 7 ASN H A 10 HIS HB2 1.0 . 4.83 410 351 A 10 HIS HB3 A 7 ASN H 1.0 . 4.83 411 352 A 10 HIS HE1 A 10 HIS HB2 1.0 . 5.29 412 352 A 10 HIS HB3 A 10 HIS HE1 1.0 . 5.29 413 353 A 26 LEU H A 22 ALA HA 1.0 . 4.23 414 354 A 27 ALA H A 22 ALA HA 1.0 . 4.57 415 355 A 11 TYR HB2 A 12 ALA H 1.0 . 5.50 416 356 A 19 GLY H A 14 LYS HB3 1.0 . 5.50 417 357 A 19 GLY H A 20 LEU HB2 1.0 . 5.50 418 358 A 6 TYR H A 10 HIS H 1.0 . 5.50 419 359 A 10 HIS H A 7 ASN H 1.0 . 4.28 420 360 A 12 ALA H A 10 HIS HA 1.0 . 5.19 421 361 A 9 GLY H A 11 TYR H 1.0 . 5.50 422 362 A 9 GLY H A 12 ALA H 1.0 . 5.50 423 363 A 5 ALA H A 4 LEU HA 1.0 . 3.06 424 364 A 21 ALA H A 20 LEU H 1.0 . 3.76 425 365 A 27 ALA HB% A 23 TRP HE1 1.0 . 5.50 426 366 A 1 ARG HA A 1 ARG HG2 1.0 . 3.54 427 366 A 1 ARG HA A 1 ARG HG3 1.0 . 3.54 428 367 A 2 ASN H A 1 ARG HG2 1.0 . 4.53 429 367 A 2 ASN H A 1 ARG HG3 1.0 . 4.53 430 368 A 3 LYS H A 2 ASN HB2 1.0 . 4.12 431 368 A 3 LYS H A 2 ASN HB3 1.0 . 4.12 432 369 A 3 LYS H A 3 LYS HB3 1.0 . 3.59 433 369 A 3 LYS H A 3 LYS HB2 1.0 . 3.59 434 370 A 3 LYS H A 3 LYS HG3 1.0 . 4.19 435 370 A 3 LYS H A 3 LYS HG2 1.0 . 4.19 436 371 A 3 LYS HA A 3 LYS HG3 1.0 . 3.10 437 371 A 3 LYS HA A 3 LYS HG2 1.0 . 3.10 438 372 A 3 LYS HB2 A 3 LYS HE2 1.0 . 3.33 439 372 A 3 LYS HB3 A 3 LYS HE2 1.0 . 3.33 440 372 A 3 LYS HE3 A 3 LYS HB3 1.0 . 3.33 441 372 A 3 LYS HE3 A 3 LYS HB2 1.0 . 3.33 442 373 A 4 LEU H A 3 LYS HB3 1.0 . 4.05 443 373 A 4 LEU H A 3 LYS HB2 1.0 . 4.05 444 374 A 4 LEU H A 3 LYS HG3 1.0 . 5.34 445 374 A 4 LEU H A 3 LYS HG2 1.0 . 5.34 446 375 A 8 MET H A 3 LYS HG3 1.0 . 5.34 447 375 A 8 MET H A 3 LYS HG2 1.0 . 5.34 448 376 A 3 LYS HG3 A 8 MET HB2 1.0 . 5.22 449 376 A 3 LYS HG2 A 8 MET HB2 1.0 . 5.22 450 376 A 8 MET HB3 A 3 LYS HG3 1.0 . 5.22 451 376 A 8 MET HB3 A 3 LYS HG2 1.0 . 5.22 452 377 A 4 LEU H A 4 LEU HDy% 1.0 . 4.55 453 377 A 4 LEU H A 4 LEU HDx% 1.0 . 4.55 454 378 A 4 LEU H A 7 ASN HB2 1.0 . 4.43 455 378 A 4 LEU H A 7 ASN HB3 1.0 . 4.43 456 379 A 4 LEU H A 7 ASN HD22 1.0 . 5.34 457 379 A 4 LEU H A 7 ASN HD21 1.0 . 5.34 458 380 A 4 LEU HA A 4 LEU HDy% 1.0 . 3.54 459 380 A 4 LEU HA A 4 LEU HDx% 1.0 . 3.54 460 381 A 4 LEU HB2 A 4 LEU HDy% 1.0 . 3.09 461 381 A 4 LEU HB2 A 4 LEU HDx% 1.0 . 3.09 462 382 A 4 LEU HB3 A 4 LEU HDy% 1.0 . 2.83 463 382 A 4 LEU HB3 A 4 LEU HDx% 1.0 . 2.83 464 383 A 4 LEU HB3 A 7 ASN HD22 1.0 . 5.34 465 383 A 4 LEU HB3 A 7 ASN HD21 1.0 . 5.34 466 384 A 5 ALA HB% A 4 LEU HDy% 1.0 . 5.44 467 384 A 5 ALA HB% A 4 LEU HDx% 1.0 . 5.44 468 385 A 6 TYR HD% A 4 LEU HDy% 1.0 . 4.73 469 385 A 6 TYR HD% A 4 LEU HDx% 1.0 . 4.73 470 386 A 7 ASN H A 7 ASN HB2 1.0 . 3.59 471 386 A 7 ASN H A 7 ASN HB3 1.0 . 3.59 472 387 A 7 ASN H A 7 ASN HD22 1.0 . 5.34 473 387 A 7 ASN H A 7 ASN HD21 1.0 . 5.34 474 388 A 8 MET H A 7 ASN HB2 1.0 . 3.79 475 388 A 8 MET H A 7 ASN HB3 1.0 . 3.79 476 389 A 8 MET H A 8 MET HG3 1.0 . 4.30 477 389 A 8 MET H A 8 MET HG2 1.0 . 4.30 478 390 A 9 GLY H A 8 MET HG3 1.0 . 4.72 479 390 A 9 GLY H A 8 MET HG2 1.0 . 4.72 480 391 A 10 HIS H A 9 GLY HA2 1.0 . 3.00 481 391 A 10 HIS H A 9 GLY HA3 1.0 . 3.00 482 392 A 11 TYR H A 9 GLY HA2 1.0 . 4.80 483 392 A 11 TYR H A 9 GLY HA3 1.0 . 4.80 484 393 A 12 ALA H A 9 GLY HA2 1.0 . 4.13 485 393 A 12 ALA H A 9 GLY HA3 1.0 . 4.13 486 394 A 14 LYS H A 14 LYS HG3 1.0 . 4.77 487 394 A 14 LYS H A 14 LYS HG2 1.0 . 4.77 488 395 A 14 LYS HA A 14 LYS HG3 1.0 . 2.70 489 395 A 14 LYS HA A 14 LYS HG2 1.0 . 2.70 490 396 A 14 LYS HD3 A 14 LYS HG3 1.0 . 2.40 491 396 A 14 LYS HD2 A 14 LYS HG3 1.0 . 2.40 492 396 A 14 LYS HG2 A 14 LYS HD2 1.0 . 2.40 493 396 A 14 LYS HD3 A 14 LYS HG2 1.0 . 2.40 494 397 A 14 LYS HE2 A 14 LYS HG3 1.0 . 3.49 495 397 A 14 LYS HE3 A 14 LYS HG3 1.0 . 3.49 496 397 A 14 LYS HG2 A 14 LYS HE2 1.0 . 3.49 497 397 A 14 LYS HE3 A 14 LYS HG2 1.0 . 3.49 498 398 A 14 LYS HZ% A 14 LYS HG3 1.0 . 5.34 499 398 A 14 LYS HZ% A 14 LYS HG2 1.0 . 5.34 500 399 A 17 ILE H A 17 ILE HG12 1.0 . 4.35 501 399 A 17 ILE H A 17 ILE HG13 1.0 . 4.35 502 400 A 17 ILE HA A 17 ILE HG12 1.0 . 3.52 503 400 A 17 ILE HA A 17 ILE HG13 1.0 . 3.52 504 401 A 18 PHE H A 17 ILE HG12 1.0 . 4.57 505 401 A 18 PHE H A 17 ILE HG13 1.0 . 4.57 506 402 A 18 PHE HD% A 17 ILE HG12 1.0 . 4.71 507 402 A 18 PHE HD% A 17 ILE HG13 1.0 . 4.71 508 403 A 18 PHE HE% A 17 ILE HG12 1.0 . 5.01 509 403 A 18 PHE HE% A 17 ILE HG13 1.0 . 5.01 510 404 A 21 ALA HB% A 25 LEU HDy% 1.0 . 4.50 511 404 A 21 ALA HB% A 25 LEU HDx% 1.0 . 4.50 512 405 A 24 ALA HB% A 25 LEU HDy% 1.0 . 4.46 513 405 A 24 ALA HB% A 25 LEU HDx% 1.0 . 4.46 514 406 A 25 LEU H A 25 LEU HDy% 1.0 . 4.80 515 406 A 25 LEU H A 25 LEU HDx% 1.0 . 4.80 516 407 A 25 LEU HA A 25 LEU HDy% 1.0 . 3.12 517 407 A 25 LEU HA A 25 LEU HDx% 1.0 . 3.12 518 408 A 26 LEU H A 25 LEU HDy% 1.0 . 4.55 519 408 A 26 LEU H A 25 LEU HDx% 1.0 . 4.55 520 409 A 2 ASN H A 1 ARG HA 1.0 . 3.21 521 410 A 3 LYS H A 2 ASN HA 1.0 . 3.40 522 411 A 4 LEU H A 3 LYS HA 1.0 . 3.39 523 412 A 6 TYR H A 5 ALA HA 1.0 . 3.38 524 413 A 7 ASN H A 6 TYR HA 1.0 . 3.43 525 414 A 8 MET H A 7 ASN HA 1.0 . 3.49 526 415 A 11 TYR H A 10 HIS HA 1.0 . 3.56 527 416 A 12 ALA H A 11 TYR HA 1.0 . 3.55 528 417 A 13 GLY H A 12 ALA HA 1.0 . 3.50 529 418 A 15 ALA H A 14 LYS HA 1.0 . 3.48 530 419 A 16 THR H A 15 ALA HA 1.0 . 3.46 531 420 A 17 ILE H A 16 THR HA 1.0 . 4.30 532 421 A 18 PHE H A 17 ILE HA 1.0 . 4.00 533 422 A 19 GLY H A 18 PHE HA 1.0 . 4.43 534 423 A 21 ALA H A 20 LEU HA 1.0 . 4.67 535 424 A 23 TRP H A 22 ALA HA 1.0 . 3.50 536 425 A 24 ALA H A 23 TRP HA 1.0 . 3.67 537 426 A 25 LEU H A 24 ALA HA 1.0 . 3.78 538 427 A 27 ALA H A 26 LEU HA 1.0 . 3.23 539 428 A 10 HIS H A 8 MET HA 1.0 . 4.93 540 429 A 22 ALA H A 20 LEU HA 1.0 . 4.61 541 430 A 23 TRP H A 21 ALA HA 1.0 . 5.50 542 431 A 27 ALA H A 25 LEU HA 1.0 . 4.43 543 432 A 21 ALA H A 17 ILE HA 1.0 . 5.50 stop_ save_ save_DYANA/DIANA_dihedral_3 _nef_dihedral_restraint_list.sf_category nef_dihedral_restraint_list _nef_dihedral_restraint_list.sf_framecode DYANA/DIANA_dihedral_3 _nef_dihedral_restraint_list.potential_type square-well-parabolic _nef_dihedral_restraint_list.restraint_origin . loop_ _nef_dihedral_restraint.index _nef_dihedral_restraint.restraint_id _nef_dihedral_restraint.chain_code_1 _nef_dihedral_restraint.sequence_code_1 _nef_dihedral_restraint.residue_name_1 _nef_dihedral_restraint.atom_name_1 _nef_dihedral_restraint.chain_code_2 _nef_dihedral_restraint.sequence_code_2 _nef_dihedral_restraint.residue_name_2 _nef_dihedral_restraint.atom_name_2 _nef_dihedral_restraint.chain_code_3 _nef_dihedral_restraint.sequence_code_3 _nef_dihedral_restraint.residue_name_3 _nef_dihedral_restraint.atom_name_3 _nef_dihedral_restraint.chain_code_4 _nef_dihedral_restraint.sequence_code_4 _nef_dihedral_restraint.residue_name_4 _nef_dihedral_restraint.atom_name_4 _nef_dihedral_restraint.weight _nef_dihedral_restraint.lower_limit _nef_dihedral_restraint.upper_limit _nef_dihedral_restraint.name 1 1 A 4 LEU C A 5 ALA N A 5 ALA CA A 5 ALA C 1.0 -77.2 -50.4 PHI 2 2 A 5 ALA N A 5 ALA CA A 5 ALA C A 6 TYR N 1.0 -63.6 -16.2 PSI 3 3 A 5 ALA C A 6 TYR N A 6 TYR CA A 6 TYR C 1.0 -91.1 -43.0 PHI 4 4 A 6 TYR N A 6 TYR CA A 6 TYR C A 7 ASN N 1.0 -68.1 -9.6 PSI 5 5 A 6 TYR C A 7 ASN N A 7 ASN CA A 7 ASN C 1.0 -74.7 -54.7 PHI 6 6 A 7 ASN N A 7 ASN CA A 7 ASN C A 8 MET N 1.0 -60.2 -16.4 PSI 7 7 A 7 ASN C A 8 MET N A 8 MET CA A 8 MET C 1.0 -75.0 -55.0 PHI 8 8 A 8 MET N A 8 MET CA A 8 MET C A 9 GLY N 1.0 -60.6 -15.7 PSI 9 9 A 8 MET C A 9 GLY N A 9 GLY CA A 9 GLY C 1.0 -74.3 -46.9 PHI 10 10 A 9 GLY N A 9 GLY CA A 9 GLY C A 10 HIS N 1.0 -61.5 -29.3 PSI 11 11 A 9 GLY C A 10 HIS N A 10 HIS CA A 10 HIS C 1.0 -71.7 -51.7 PHI 12 12 A 10 HIS N A 10 HIS CA A 10 HIS C A 11 TYR N 1.0 -50.9 -30.8 PSI 13 13 A 10 HIS C A 11 TYR N A 11 TYR CA A 11 TYR C 1.0 -72.9 -52.9 PHI 14 14 A 11 TYR N A 11 TYR CA A 11 TYR C A 12 ALA N 1.0 -49.5 -29.5 PSI 15 15 A 11 TYR C A 12 ALA N A 12 ALA CA A 12 ALA C 1.0 -76.5 -56.5 PHI 16 16 A 12 ALA N A 12 ALA CA A 12 ALA C A 13 GLY N 1.0 -50.5 -28.0 PSI 17 17 A 12 ALA C A 13 GLY N A 13 GLY CA A 13 GLY C 1.0 -79.1 -49.9 PHI 18 18 A 13 GLY N A 13 GLY CA A 13 GLY C A 14 LYS N 1.0 -52.7 -27.3 PSI 19 19 A 13 GLY C A 14 LYS N A 14 LYS CA A 14 LYS C 1.0 -74.7 -54.7 PHI 20 20 A 14 LYS N A 14 LYS CA A 14 LYS C A 15 ALA N 1.0 -52.3 -30.3 PSI 21 21 A 14 LYS C A 15 ALA N A 15 ALA CA A 15 ALA C 1.0 -76.4 -49.6 PHI 22 22 A 15 ALA N A 15 ALA CA A 15 ALA C A 16 THR N 1.0 -50.4 -27.8 PSI 23 23 A 15 ALA C A 16 THR N A 16 THR CA A 16 THR C 1.0 -74.8 -54.3 PHI 24 24 A 16 THR N A 16 THR CA A 16 THR C A 17 ILE N 1.0 -52.3 -32.1 PSI 25 25 A 16 THR C A 17 ILE N A 17 ILE CA A 17 ILE C 1.0 -76.5 -50.1 PHI 26 26 A 17 ILE N A 17 ILE CA A 17 ILE C A 18 PHE N 1.0 -54.0 -32.9 PSI 27 27 A 17 ILE C A 18 PHE N A 18 PHE CA A 18 PHE C 1.0 -75.9 -53.8 PHI 28 28 A 18 PHE N A 18 PHE CA A 18 PHE C A 19 GLY N 1.0 -61.9 -1.8 PSI 29 29 A 18 PHE C A 19 GLY N A 19 GLY CA A 19 GLY C 1.0 -94.9 -39.9 PHI 30 30 A 19 GLY N A 19 GLY CA A 19 GLY C A 20 LEU N 1.0 -56.8 -20.5 PSI 31 31 A 19 GLY C A 20 LEU N A 20 LEU CA A 20 LEU C 1.0 -75.2 -55.2 PHI 32 32 A 20 LEU N A 20 LEU CA A 20 LEU C A 21 ALA N 1.0 -52.1 -31.1 PSI 33 33 A 20 LEU C A 21 ALA N A 21 ALA CA A 21 ALA C 1.0 -74.7 -51.5 PHI 34 34 A 21 ALA N A 21 ALA CA A 21 ALA C A 22 ALA N 1.0 -55.9 -26.5 PSI 35 35 A 21 ALA C A 22 ALA N A 22 ALA CA A 22 ALA C 1.0 -74.4 -54.1 PHI 36 36 A 22 ALA N A 22 ALA CA A 22 ALA C A 23 TRP N 1.0 -52.9 -32.9 PSI 37 37 A 22 ALA C A 23 TRP N A 23 TRP CA A 23 TRP C 1.0 -89.4 -44.7 PHI 38 38 A 23 TRP N A 23 TRP CA A 23 TRP C A 24 ALA N 1.0 -69.1 -18.6 PSI 39 39 A 23 TRP C A 24 ALA N A 24 ALA CA A 24 ALA C 1.0 -74.9 -52.5 PHI 40 40 A 24 ALA N A 24 ALA CA A 24 ALA C A 25 LEU N 1.0 -60.5 -15.7 PSI 41 41 A 24 ALA C A 25 LEU N A 25 LEU CA A 25 LEU C 1.0 -79.8 -57.5 PHI 42 42 A 25 LEU N A 25 LEU CA A 25 LEU C A 26 LEU N 1.0 -58.7 -12.7 PSI 43 43 A 25 LEU C A 26 LEU N A 26 LEU CA A 26 LEU C 1.0 -109.3 -36.5 PHI 44 44 A 26 LEU N A 26 LEU CA A 26 LEU C A 27 ALA N 1.0 -57.7 -13.4 PSI stop_ save_