data_nef_c30674_6ucp 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 PDB 6UCP stop_ save_ save_assembly _nef_molecular_system.sf_category nef_molecular_system _nef_molecular_system.sf_framecode assembly loop_ _nef_covalent_links.chain_code_1 _nef_covalent_links.sequence_code_1 _nef_covalent_links.residue_name_1 _nef_covalent_links.atom_name_1 _nef_covalent_links.chain_code_2 _nef_covalent_links.sequence_code_2 _nef_covalent_links.residue_name_2 _nef_covalent_links.atom_name_2 1 3 PHE C 1 4 NLE N 1 4 NLE C 1 5 CYS N 1 5 CYS SG 2 1 ZN ZN 1 10 CYS SG 2 1 ZN ZN 1 23 HIS NE2 2 1 ZN ZN 1 27 HIS NE2 2 1 ZN ZN 1 31 LYS C 1 32 NH2 N stop_ 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 PRO middle . false 3 A 3 PHE middle -OXT . 4 A 4 NLE middle -HN2,-OXT . 5 A 5 CYS middle -H2,-HG . 6 A 6 THR middle . . 7 A 7 TRP middle . . 8 A 8 SER middle . . 9 A 9 TYR middle . . 10 A 10 CYS middle -HG . 11 A 11 GLY middle . false 12 A 12 LYS middle . . 13 A 13 ARG middle . . 14 A 14 PHE middle . . 15 A 15 THR middle . . 16 A 16 ARG middle . . 17 A 17 SER middle . . 18 A 18 ASP middle . . 19 A 19 GLU middle . . 20 A 20 LEU middle . . 21 A 21 GLN middle . . 22 A 22 ARG middle . . 23 A 23 HIS middle -HE2 . 24 A 24 LYS middle . . 25 A 25 ARG middle . . 26 A 26 THR middle . . 27 A 27 HIS middle -HE2 . 28 A 28 THR middle . . 29 A 29 GLY middle . false 30 A 30 GLU middle . . 31 A 31 LYS middle -OXT . 32 A 32 NH2 end . . 33 B 1 ZN . . . 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 3.940 0.002 A 1 ARG HB2 H 1 1.615 0.000 A 1 ARG HB3 H 1 1.615 0.000 A 1 ARG HD2 H 1 3.077 0.000 A 1 ARG HD3 H 1 3.077 0.000 A 1 ARG HG2 H 1 1.563 0.000 A 1 ARG HG3 H 1 1.563 0.000 A 2 PRO HA H 1 4.444 0.002 A 2 PRO HBy H 1 2.148 0.001 A 2 PRO HBx H 1 1.538 0.000 A 2 PRO HDy H 1 3.723 0.003 A 2 PRO HDx H 1 3.647 0.002 A 2 PRO HGy H 1 1.938 0.003 A 2 PRO HGx H 1 1.818 0.003 A 3 PHE H H 1 8.395 0.000 A 3 PHE HA H 1 4.641 0.003 A 3 PHE HBy H 1 3.055 0.001 A 3 PHE HBx H 1 2.952 0.001 A 3 PHE HD1 H 1 7.176 0.000 A 3 PHE HD2 H 1 7.176 0.000 A 3 PHE HE1 H 1 7.437 0.000 A 3 PHE HE2 H 1 7.437 0.000 A 3 PHE HZ H 1 7.402 0.000 A 4 NLE H H 1 8.403 0.000 A 4 NLE HA H 1 4.927 0.003 A 4 NLE HBx H 1 1.539 0.004 A 4 NLE HBy H 1 1.717 0.005 A 4 NLE HDx H 1 1.201 0.003 A 4 NLE HDy H 1 1.201 0.003 A 4 NLE HE% H 1 0.806 0.002 A 4 NLE HGx H 1 1.119 0.005 A 4 NLE HGy H 1 1.119 0.005 A 5 CYS H H 1 9.053 0.001 A 5 CYS HA H 1 4.555 0.000 A 5 CYS HBy H 1 3.410 0.001 A 5 CYS HBx H 1 2.900 0.001 A 6 THR HA H 1 4.426 0.001 A 6 THR HB H 1 4.628 0.002 A 6 THR HG2% H 1 1.277 0.001 A 7 TRP H H 1 8.969 0.000 A 7 TRP HA H 1 4.100 0.001 A 7 TRP HBy H 1 2.813 0.003 A 7 TRP HBx H 1 2.571 0.003 A 7 TRP HD1 H 1 6.972 0.000 A 7 TRP HE1 H 1 10.029 0.000 A 7 TRP HE3 H 1 7.460 0.000 A 7 TRP HH2 H 1 7.146 0.002 A 7 TRP HZ2 H 1 7.473 0.001 A 7 TRP HZ3 H 1 7.085 0.001 A 8 SER HA H 1 3.778 0.000 A 8 SER HB2 H 1 3.348 0.000 A 8 SER HB3 H 1 3.348 0.000 A 9 TYR H H 1 8.379 0.001 A 9 TYR HA H 1 4.205 0.001 A 9 TYR HBy H 1 3.345 0.001 A 9 TYR HBx H 1 3.178 0.002 A 9 TYR HD1 H 1 7.107 0.000 A 9 TYR HD2 H 1 7.107 0.000 A 9 TYR HE1 H 1 6.845 0.000 A 9 TYR HE2 H 1 6.845 0.000 A 10 CYS H H 1 7.960 0.000 A 10 CYS HA H 1 4.653 0.001 A 10 CYS HBy H 1 3.263 0.001 A 10 CYS HBx H 1 2.942 0.002 A 11 GLY H H 1 8.412 0.000 A 11 GLY HAy H 1 4.021 0.000 A 11 GLY HAx H 1 3.949 0.003 A 12 LYS H H 1 8.041 0.001 A 12 LYS HA H 1 3.993 0.002 A 12 LYS HB2 H 1 1.361 0.002 A 12 LYS HB3 H 1 1.361 0.002 A 12 LYS HDy H 1 1.498 0.002 A 12 LYS HDx H 1 1.414 0.006 A 12 LYS HE2 H 1 3.018 0.000 A 12 LYS HE3 H 1 3.018 0.000 A 12 LYS HG2 H 1 1.246 0.001 A 12 LYS HG3 H 1 1.246 0.001 A 13 ARG H H 1 7.786 0.002 A 13 ARG HA H 1 5.077 0.001 A 13 ARG HB2 H 1 1.459 0.000 A 13 ARG HB3 H 1 1.459 0.000 A 13 ARG HD2 H 1 3.124 0.000 A 13 ARG HD3 H 1 3.124 0.000 A 13 ARG HG2 H 1 1.658 0.000 A 13 ARG HG3 H 1 1.658 0.000 A 14 PHE H H 1 8.807 0.000 A 14 PHE HA H 1 4.879 0.002 A 14 PHE HBy H 1 3.603 0.000 A 14 PHE HBx H 1 2.656 0.000 A 14 PHE HD1 H 1 7.202 0.002 A 14 PHE HD2 H 1 7.202 0.002 A 14 PHE HE1 H 1 6.896 0.001 A 14 PHE HE2 H 1 6.896 0.001 A 14 PHE HZ H 1 6.222 0.000 A 15 THR H H 1 9.156 0.000 A 15 THR HA H 1 4.502 0.001 A 15 THR HB H 1 4.459 0.000 A 15 THR HG2% H 1 1.347 0.000 A 16 ARG H H 1 7.754 0.001 A 16 ARG HA H 1 4.722 0.002 A 16 ARG HB2 H 1 2.141 0.002 A 16 ARG HB3 H 1 2.141 0.002 A 16 ARG HDy H 1 3.305 0.002 A 16 ARG HDx H 1 3.260 0.001 A 16 ARG HG2 H 1 1.662 0.002 A 16 ARG HG3 H 1 1.662 0.002 A 17 SER HA H 1 3.075 0.000 A 17 SER HBy H 1 3.494 0.003 A 17 SER HBx H 1 3.374 0.003 A 18 ASP H H 1 8.705 0.000 A 18 ASP HA H 1 4.204 0.002 A 18 ASP HBy H 1 2.668 0.001 A 18 ASP HBx H 1 2.589 0.004 A 19 GLU H H 1 7.023 0.002 A 19 GLU HA H 1 3.842 0.001 A 19 GLU HBy H 1 2.294 0.000 A 19 GLU HBx H 1 2.253 0.000 A 19 GLU HG2 H 1 2.055 0.000 A 19 GLU HG3 H 1 2.055 0.000 A 20 LEU H H 1 6.974 0.001 A 20 LEU HA H 1 3.279 0.002 A 20 LEU HBy H 1 2.008 0.001 A 20 LEU HBx H 1 1.306 0.004 A 20 LEU HDx% H 1 1.079 0.002 A 20 LEU HDy% H 1 1.106 0.004 A 20 LEU HG H 1 1.554 0.000 A 21 GLN H H 1 8.163 0.000 A 21 GLN HA H 1 3.867 0.001 A 21 GLN HB2 H 1 2.075 0.002 A 21 GLN HB3 H 1 2.075 0.002 A 21 GLN HE2x H 1 7.210 0.000 A 21 GLN HE2y H 1 7.661 0.000 A 21 GLN HG2 H 1 2.409 0.001 A 21 GLN HG3 H 1 2.409 0.001 A 22 ARG H H 1 7.662 0.002 A 22 ARG HA H 1 3.901 0.001 A 22 ARG HB2 H 1 1.772 0.007 A 22 ARG HB3 H 1 1.772 0.007 A 22 ARG HDy H 1 3.226 0.001 A 22 ARG HDx H 1 3.138 0.001 A 22 ARG HG2 H 1 1.507 0.003 A 22 ARG HG3 H 1 1.507 0.003 A 23 HIS H H 1 7.697 0.000 A 23 HIS HA H 1 4.231 0.002 A 23 HIS HBy H 1 3.030 0.000 A 23 HIS HBx H 1 2.861 0.000 A 23 HIS HD2 H 1 7.064 0.000 A 23 HIS HE1 H 1 7.891 0.000 A 24 LYS H H 1 8.750 0.000 A 24 LYS HA H 1 3.643 0.000 A 24 LYS HBy H 1 1.979 0.003 A 24 LYS HBx H 1 1.940 0.000 A 24 LYS HD2 H 1 1.817 0.000 A 24 LYS HD3 H 1 1.817 0.000 A 24 LYS HEy H 1 3.181 0.003 A 24 LYS HEx H 1 3.101 0.002 A 24 LYS HG2 H 1 1.865 0.000 A 24 LYS HG3 H 1 1.865 0.000 A 25 ARG H H 1 7.050 0.000 A 25 ARG HA H 1 4.141 0.001 A 25 ARG HB2 H 1 1.806 0.001 A 25 ARG HB3 H 1 1.806 0.001 A 25 ARG HD2 H 1 3.173 0.000 A 25 ARG HD3 H 1 3.173 0.000 A 25 ARG HGy H 1 1.904 0.001 A 25 ARG HGx H 1 1.647 0.001 A 26 THR H H 1 7.670 0.002 A 26 THR HA H 1 4.029 0.000 A 26 THR HB H 1 3.926 0.003 A 26 THR HG2% H 1 1.111 0.000 A 27 HIS H H 1 6.863 0.000 A 27 HIS HA H 1 4.255 0.002 A 27 HIS HBy H 1 2.131 0.000 A 27 HIS HBx H 1 0.992 0.000 A 27 HIS HD2 H 1 6.174 0.000 A 27 HIS HE1 H 1 7.881 0.000 A 28 THR H H 1 7.493 0.001 A 28 THR HA H 1 4.285 0.000 A 28 THR HB H 1 4.321 0.000 A 28 THR HG2% H 1 1.218 0.000 A 29 GLY H H 1 8.189 0.001 A 29 GLY HAy H 1 4.065 0.001 A 29 GLY HAx H 1 3.974 0.002 A 30 GLU H H 1 8.197 0.001 A 30 GLU HA H 1 4.261 0.000 A 30 GLU HBy H 1 2.037 0.000 A 30 GLU HBx H 1 1.951 0.000 A 30 GLU HG2 H 1 2.259 0.000 A 30 GLU HG3 H 1 2.259 0.000 A 31 LYS H H 1 8.436 0.001 A 31 LYS HA H 1 4.253 0.001 A 31 LYS HBy H 1 1.855 0.002 A 31 LYS HBx H 1 1.771 0.000 A 31 LYS HD2 H 1 1.674 0.001 A 31 LYS HD3 H 1 1.674 0.001 A 31 LYS HE2 H 1 2.997 0.002 A 31 LYS HE3 H 1 2.997 0.002 A 31 LYS HGy H 1 1.469 0.000 A 31 LYS HGx H 1 1.427 0.000 A 32 NH2 HNx H 1 7.084 0.000 A 32 NH2 HNy H 1 7.549 0.000 stop_ save_ save_CNS/XPLOR_distance_constraints_3 _nef_distance_restraint_list.sf_category nef_distance_restraint_list _nef_distance_restraint_list.sf_framecode CNS/XPLOR_distance_constraints_3 _nef_distance_restraint_list.restraint_origin noe _nef_distance_restraint_list.potential_type square-well-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 30 GLU HBx A 30 GLU HG2 1.0 1.371 2.141 2 1 A 30 GLU HBx A 30 GLU HG3 1.0 1.371 2.141 3 1 A 19 GLU HBy A 19 GLU HG2 1.0 1.371 2.141 4 1 A 19 GLU HG3 A 19 GLU HBy 1.0 1.371 2.141 5 2 A 20 LEU HG A 20 LEU HDy% 1.0 1.546 2.644 6 2 A 4 NLE HBx A 4 NLE HGx 1.0 1.546 2.644 7 2 A 4 NLE HBx A 4 NLE HGy 1.0 1.546 2.644 8 3 A 3 PHE HA A 4 NLE H 1.0 1.577 2.743 9 3 A 3 PHE HA A 3 PHE H 1.0 1.577 2.743 10 4 A 25 ARG HD2 A 25 ARG HB2 1.0 1.614 2.872 11 4 A 24 LYS HEx A 24 LYS HD2 1.0 1.614 2.872 12 4 A 25 ARG HD3 A 25 ARG HB2 1.0 1.614 2.872 13 4 A 24 LYS HD3 A 24 LYS HEx 1.0 1.614 2.872 14 4 A 25 ARG HB3 A 25 ARG HD3 1.0 1.614 2.872 15 4 A 25 ARG HB3 A 25 ARG HD2 1.0 1.614 2.872 16 5 A 21 GLN HA A 21 GLN HB2 1.0 1.647 2.991 17 5 A 21 GLN HB3 A 21 GLN HA 1.0 1.647 2.991 18 5 A 19 GLU HG2 A 19 GLU HA 1.0 1.647 2.991 19 5 A 19 GLU HG3 A 19 GLU HA 1.0 1.647 2.991 20 6 A 26 THR HG2% A 26 THR HA 1.0 1.656 3.024 21 6 A 4 NLE HGx A 11 GLY HAx 1.0 1.656 3.024 22 6 A 4 NLE HGy A 11 GLY HAx 1.0 1.656 3.024 23 7 A 26 THR HB A 26 THR H 1.0 1.675 3.101 24 7 A 22 ARG HA A 22 ARG H 1.0 1.675 3.101 25 8 A 3 PHE H A 3 PHE HBy 1.0 1.715 3.267 26 8 A 10 CYS HBy A 11 GLY H 1.0 1.715 3.267 27 9 A 20 LEU HBx A 17 SER HA 1.0 1.745 3.397 28 9 A 20 LEU HBx A 3 PHE HBx 1.0 1.745 3.397 29 10 A 10 CYS HBy A 10 CYS HA 1.0 1.745 3.397 30 10 A 3 PHE HA A 3 PHE HBy 1.0 1.745 3.397 31 11 A 4 NLE HBx A 4 NLE H 1.0 1.778 3.560 32 11 A 3 PHE H A 2 PRO HBy 1.0 1.778 3.560 33 12 A 11 GLY H A 6 THR HA 1.0 1.792 3.628 34 12 A 3 PHE H A 2 PRO HA 1.0 1.792 3.628 35 13 A 24 LYS H A 25 ARG H 1.0 1.821 3.787 36 13 A 23 HIS HD2 A 24 LYS H 1.0 1.821 3.787 37 14 A 27 HIS HBy A 7 TRP HZ2 1.0 1.824 3.802 38 14 A 27 HIS HBy A 7 TRP HE3 1.0 1.824 3.802 39 15 A 21 GLN HB2 A 19 GLU H 1.0 1.825 3.807 40 15 A 21 GLN HB3 A 19 GLU H 1.0 1.825 3.807 41 15 A 19 GLU HG2 A 19 GLU H 1.0 1.825 3.807 42 15 A 19 GLU HG3 A 19 GLU H 1.0 1.825 3.807 43 16 A 26 THR H A 23 HIS HA 1.0 1.825 3.807 44 16 A 22 ARG H A 18 ASP HA 1.0 1.825 3.807 45 17 A 20 LEU HDy% A 4 NLE H 1.0 1.835 3.867 46 17 A 4 NLE HGx A 4 NLE H 1.0 1.835 3.867 47 17 A 4 NLE HGy A 4 NLE H 1.0 1.835 3.867 48 18 A 14 PHE HE2 A 23 HIS HBx 1.0 1.836 3.872 49 18 A 14 PHE HE1 A 23 HIS HBx 1.0 1.836 3.872 50 18 A 12 LYS HE3 A 14 PHE HE2 1.0 1.836 3.872 51 18 A 14 PHE HE2 A 12 LYS HE2 1.0 1.836 3.872 52 18 A 14 PHE HE1 A 12 LYS HE2 1.0 1.836 3.872 53 18 A 12 LYS HE3 A 14 PHE HE1 1.0 1.836 3.872 54 19 A 25 ARG H A 24 LYS HA 1.0 1.837 3.877 55 19 A 23 HIS HD2 A 24 LYS HA 1.0 1.837 3.877 56 20 A 4 NLE H A 3 PHE HBx 1.0 1.849 3.951 57 20 A 3 PHE H A 3 PHE HBx 1.0 1.849 3.951 58 21 A 17 SER HA A 3 PHE HE2 1.0 1.851 3.969 59 21 A 17 SER HA A 3 PHE HE1 1.0 1.851 3.969 60 21 A 3 PHE HBx A 3 PHE HE2 1.0 1.851 3.969 61 21 A 3 PHE HBx A 3 PHE HE1 1.0 1.851 3.969 62 22 A 25 ARG HB3 A 24 LYS H 1.0 1.853 3.981 63 22 A 25 ARG HB2 A 24 LYS H 1.0 1.853 3.981 64 22 A 24 LYS H A 22 ARG HB2 1.0 1.853 3.981 65 22 A 24 LYS H A 22 ARG HB3 1.0 1.853 3.981 66 23 A 21 GLN HB2 A 20 LEU H 1.0 1.855 3.987 67 23 A 21 GLN HB3 A 20 LEU H 1.0 1.855 3.987 68 23 A 19 GLU HG2 A 20 LEU H 1.0 1.855 3.987 69 23 A 19 GLU HG3 A 20 LEU H 1.0 1.855 3.987 70 24 A 24 LYS HA A 27 HIS HBx 1.0 1.868 4.074 71 24 A 2 PRO HBx A 2 PRO HDy 1.0 1.868 4.074 72 25 A 2 PRO HGy A 15 THR HB 1.0 1.870 4.088 73 25 A 2 PRO HA A 2 PRO HGy 1.0 1.870 4.088 74 26 A 29 GLY HAy A 30 GLU H 1.0 1.874 4.118 75 26 A 29 GLY HAy A 29 GLY H 1.0 1.874 4.118 76 27 A 21 GLN HA A 22 ARG H 1.0 1.874 4.118 77 27 A 19 GLU HA A 22 ARG H 1.0 1.874 4.118 78 28 A 23 HIS HBx A 14 PHE HZ 1.0 1.877 4.141 79 28 A 12 LYS HE2 A 14 PHE HZ 1.0 1.877 4.141 80 28 A 12 LYS HE3 A 14 PHE HZ 1.0 1.877 4.141 81 29 A 2 PRO HBy A 2 PRO HDx 1.0 1.879 4.149 82 29 A 2 PRO HDx A 1 ARG HG2 1.0 1.879 4.149 83 29 A 1 ARG HG3 A 2 PRO HDx 1.0 1.879 4.149 84 30 A 10 CYS H A 9 TYR HBx 1.0 1.890 4.234 85 30 A 10 CYS H A 8 SER HB2 1.0 1.890 4.234 86 30 A 8 SER HB3 A 10 CYS H 1.0 1.890 4.234 87 31 A 19 GLU HA A 23 HIS H 1.0 1.892 4.248 88 31 A 21 GLN HA A 23 HIS H 1.0 1.892 4.248 89 32 A 25 ARG H A 23 HIS HA 1.0 1.897 4.283 90 32 A 23 HIS HD2 A 23 HIS HA 1.0 1.897 4.283 91 33 A 21 GLN HA A 25 ARG H 1.0 1.899 4.307 92 33 A 21 GLN HA A 23 HIS HD2 1.0 1.899 4.307 93 34 A 19 GLU HG2 A 14 PHE HBy 1.0 1.900 4.308 94 34 A 19 GLU HG3 A 14 PHE HBy 1.0 1.900 4.308 95 34 A 21 GLN HB2 A 18 ASP HBx 1.0 1.900 4.308 96 34 A 21 GLN HB3 A 18 ASP HBx 1.0 1.900 4.308 97 35 A 2 PRO HA A 3 PHE HD1 1.0 1.900 4.312 98 35 A 2 PRO HA A 3 PHE HD2 1.0 1.900 4.312 99 35 A 15 THR HB A 3 PHE HD2 1.0 1.900 4.312 100 35 A 15 THR HB A 3 PHE HD1 1.0 1.900 4.312 101 36 A 3 PHE HE2 A 17 SER HBy 1.0 1.904 4.340 102 36 A 3 PHE HE1 A 17 SER HBy 1.0 1.904 4.340 103 36 A 17 SER HBy A 3 PHE HZ 1.0 1.904 4.340 104 37 A 23 HIS HBx A 14 PHE HD1 1.0 1.908 4.374 105 37 A 3 PHE HBx A 14 PHE HD2 1.0 1.908 4.374 106 37 A 3 PHE HBx A 14 PHE HD1 1.0 1.908 4.374 107 37 A 23 HIS HBx A 14 PHE HD2 1.0 1.908 4.374 108 38 A 26 THR H A 25 ARG HGx 1.0 1.909 4.385 109 38 A 22 ARG H A 25 ARG HGx 1.0 1.909 4.385 110 39 A 31 LYS H A 31 LYS HA 1.0 1.909 4.391 111 39 A 30 GLU HA A 31 LYS H 1.0 1.909 4.391 112 40 A 26 THR H A 23 HIS HBy 1.0 1.913 4.425 113 40 A 22 ARG H A 23 HIS HBy 1.0 1.913 4.425 114 41 A 26 THR H A 23 HIS HBx 1.0 1.924 4.510 115 41 A 22 ARG H A 23 HIS HBx 1.0 1.924 4.510 116 42 A 30 GLU H A 29 GLY HAx 1.0 1.923 4.511 117 42 A 29 GLY H A 29 GLY HAx 1.0 1.923 4.511 118 43 A 25 ARG HB3 A 23 HIS H 1.0 1.926 4.532 119 43 A 25 ARG HB2 A 23 HIS H 1.0 1.926 4.532 120 43 A 24 LYS HD2 A 23 HIS H 1.0 1.926 4.532 121 43 A 24 LYS HD3 A 23 HIS H 1.0 1.926 4.532 122 44 A 23 HIS HBx A 23 HIS HE1 1.0 1.927 4.539 123 44 A 12 LYS HE2 A 23 HIS HE1 1.0 1.927 4.539 124 44 A 12 LYS HE3 A 23 HIS HE1 1.0 1.927 4.539 125 45 A 26 THR HG2% A 23 HIS HE1 1.0 1.928 4.550 126 45 A 26 THR HG2% A 27 HIS HE1 1.0 1.928 4.550 127 46 A 8 SER HB3 A 9 TYR HE2 1.0 1.928 4.558 128 46 A 9 TYR HBx A 9 TYR HE1 1.0 1.928 4.558 129 46 A 9 TYR HBx A 9 TYR HE2 1.0 1.928 4.558 130 46 A 8 SER HB3 A 9 TYR HE1 1.0 1.928 4.558 131 46 A 8 SER HB2 A 9 TYR HE2 1.0 1.928 4.558 132 46 A 8 SER HB2 A 9 TYR HE1 1.0 1.928 4.558 133 47 A 2 PRO HDy A 15 THR HB 1.0 1.932 4.590 134 47 A 2 PRO HA A 2 PRO HDy 1.0 1.932 4.590 135 48 A 26 THR HG2% A 23 HIS HD2 1.0 1.940 4.668 136 48 A 26 THR HG2% A 25 ARG H 1.0 1.940 4.668 137 49 A 26 THR H A 24 LYS HBx 1.0 1.940 4.672 138 49 A 22 ARG H A 24 LYS HBx 1.0 1.940 4.672 139 50 A 20 LEU HDy% A 21 GLN H 1.0 1.948 4.762 140 50 A 21 GLN H A 20 LEU HDx% 1.0 1.948 4.762 141 51 A 7 TRP HZ2 A 27 HIS HBx 1.0 1.950 4.790 142 51 A 7 TRP HE3 A 27 HIS HBx 1.0 1.950 4.790 143 52 A 25 ARG H A 23 HIS H 1.0 1.953 4.817 144 52 A 23 HIS HD2 A 23 HIS H 1.0 1.953 4.817 145 53 A 22 ARG H A 24 LYS H 1.0 1.957 4.869 146 53 A 26 THR H A 24 LYS H 1.0 1.957 4.869 147 54 A 27 HIS HE1 A 27 HIS HA 1.0 1.971 5.055 148 54 A 23 HIS HA A 23 HIS HE1 1.0 1.971 5.055 149 55 A 21 GLN HB3 A 23 HIS H 1.0 1.981 5.235 150 55 A 21 GLN HB2 A 23 HIS H 1.0 1.981 5.235 151 55 A 19 GLU HG2 A 23 HIS H 1.0 1.981 5.235 152 55 A 19 GLU HG3 A 23 HIS H 1.0 1.981 5.235 153 56 A 7 TRP HE3 A 28 THR HG2% 1.0 1.997 5.691 154 56 A 7 TRP HZ2 A 28 THR HG2% 1.0 1.997 5.691 155 57 A 4 NLE HGy A 4 NLE HDx 1.0 1.195 1.729 156 57 A 4 NLE HGx A 4 NLE HDx 1.0 1.195 1.729 157 57 A 4 NLE HGx A 4 NLE HDy 1.0 1.195 1.729 158 57 A 4 NLE HGy A 4 NLE HDy 1.0 1.195 1.729 159 58 A 18 ASP HBx A 18 ASP HBy 1.0 1.299 1.965 160 59 A 22 ARG HDy A 22 ARG HDx 1.0 1.335 2.053 161 60 A 9 TYR HBx A 9 TYR HBy 1.0 1.374 2.150 162 61 A 3 PHE HBy A 3 PHE HBx 1.0 1.381 2.167 163 62 A 23 HIS HBx A 23 HIS HBy 1.0 1.392 2.198 164 63 A 5 CYS HBy A 5 CYS HBx 1.0 1.416 2.260 165 64 A 10 CYS HBy A 10 CYS HBx 1.0 1.420 2.270 166 65 A 7 TRP HZ3 A 7 TRP HH2 1.0 1.420 2.272 167 66 A 16 ARG HB3 A 16 ARG HG2 1.0 1.428 2.294 168 66 A 16 ARG HB2 A 16 ARG HG2 1.0 1.428 2.294 169 66 A 16 ARG HG3 A 16 ARG HB2 1.0 1.428 2.294 170 66 A 16 ARG HG3 A 16 ARG HB3 1.0 1.428 2.294 171 67 A 14 PHE HBy A 14 PHE HBx 1.0 1.439 2.323 172 68 A 7 TRP HBy A 7 TRP HBx 1.0 1.441 2.331 173 69 A 27 HIS HBy A 27 HIS HBx 1.0 1.448 2.348 174 70 A 20 LEU HBx A 20 LEU HBy 1.0 1.464 2.396 175 71 A 17 SER HBy A 17 SER HBx 1.0 1.472 2.420 176 72 A 9 TYR HE2 A 9 TYR HD2 1.0 1.498 2.496 177 72 A 9 TYR HE2 A 9 TYR HD1 1.0 1.498 2.496 178 72 A 9 TYR HE1 A 9 TYR HD2 1.0 1.498 2.496 179 72 A 9 TYR HE1 A 9 TYR HD1 1.0 1.498 2.496 180 73 A 3 PHE HE2 A 3 PHE HD2 1.0 1.502 2.504 181 73 A 3 PHE HE1 A 3 PHE HD2 1.0 1.502 2.504 182 73 A 3 PHE HE2 A 3 PHE HD1 1.0 1.502 2.504 183 73 A 3 PHE HE1 A 3 PHE HD1 1.0 1.502 2.504 184 74 A 20 LEU HG A 20 LEU HDx% 1.0 1.502 2.504 185 75 A 14 PHE HE2 A 14 PHE HD2 1.0 1.519 2.557 186 75 A 14 PHE HE2 A 14 PHE HD1 1.0 1.519 2.557 187 75 A 14 PHE HE1 A 14 PHE HD2 1.0 1.519 2.557 188 75 A 14 PHE HE1 A 14 PHE HD1 1.0 1.519 2.557 189 76 A 14 PHE HE2 A 14 PHE HZ 1.0 1.534 2.604 190 76 A 14 PHE HE1 A 14 PHE HZ 1.0 1.534 2.604 191 77 A 2 PRO HBy A 2 PRO HBx 1.0 1.539 2.619 192 78 A 19 GLU HG2 A 19 GLU HBx 1.0 1.550 2.658 193 78 A 19 GLU HG3 A 19 GLU HBx 1.0 1.550 2.658 194 79 A 20 LEU HDy% A 20 LEU HBy 1.0 1.563 2.697 195 80 A 12 LYS HA A 13 ARG H 1.0 1.574 2.732 196 81 A 21 GLN HB2 A 21 GLN HG3 1.0 1.579 2.749 197 81 A 21 GLN HB2 A 21 GLN HG2 1.0 1.579 2.749 198 81 A 21 GLN HB3 A 21 GLN HG2 1.0 1.579 2.749 199 81 A 21 GLN HB3 A 21 GLN HG3 1.0 1.579 2.749 200 82 A 6 THR HB A 6 THR HG2% 1.0 1.582 2.762 201 83 A 26 THR HG2% A 26 THR HB 1.0 1.583 2.763 202 84 A 22 ARG HA A 22 ARG HB2 1.0 1.588 2.780 203 84 A 22 ARG HA A 22 ARG HB3 1.0 1.588 2.780 204 85 A 25 ARG HB2 A 25 ARG H 1.0 1.593 2.799 205 85 A 25 ARG HB3 A 25 ARG H 1.0 1.593 2.799 206 86 A 21 GLN HA A 21 GLN HB2 1.0 1.602 2.830 207 86 A 21 GLN HB3 A 21 GLN HA 1.0 1.602 2.830 208 87 A 3 PHE HBy A 3 PHE HD2 1.0 1.604 2.834 209 87 A 3 PHE HBy A 3 PHE HD1 1.0 1.604 2.834 210 88 A 19 GLU HBy A 19 GLU HA 1.0 1.609 2.855 211 89 A 24 LYS HA A 24 LYS HBx 1.0 1.610 2.860 212 90 A 7 TRP HE3 A 7 TRP HZ3 1.0 1.617 2.883 213 91 A 4 NLE HDx A 4 NLE HE% 1.0 1.618 2.886 214 91 A 4 NLE HDy A 4 NLE HE% 1.0 1.618 2.886 215 92 A 13 ARG HA A 14 PHE H 1.0 1.619 2.891 216 93 A 8 SER HB2 A 8 SER HA 1.0 1.623 2.905 217 93 A 8 SER HB3 A 8 SER HA 1.0 1.623 2.905 218 94 A 3 PHE HBx A 3 PHE HD2 1.0 1.626 2.912 219 94 A 3 PHE HBx A 3 PHE HD1 1.0 1.626 2.912 220 95 A 24 LYS HA A 27 HIS HD2 1.0 1.627 2.915 221 96 A 7 TRP HZ2 A 7 TRP HH2 1.0 1.627 2.917 222 97 A 4 NLE HA A 5 CYS H 1.0 1.632 2.938 223 98 A 23 HIS HBx A 20 LEU HA 1.0 1.633 2.941 224 99 A 20 LEU HDx% A 20 LEU HBy 1.0 1.639 2.963 225 100 A 7 TRP HBx A 7 TRP H 1.0 1.641 2.969 226 101 A 15 THR HB A 15 THR HG2% 1.0 1.643 2.975 227 102 A 22 ARG H A 22 ARG HB2 1.0 1.646 2.990 228 102 A 22 ARG H A 22 ARG HB3 1.0 1.646 2.990 229 103 A 14 PHE HBy A 14 PHE HD2 1.0 1.649 2.997 230 103 A 14 PHE HBy A 14 PHE HD1 1.0 1.649 2.997 231 104 A 23 HIS HD2 A 5 CYS HBy 1.0 1.651 3.009 232 105 A 20 LEU HDx% A 20 LEU HA 1.0 1.652 3.010 233 106 A 14 PHE HD2 A 14 PHE HBx 1.0 1.652 3.010 234 106 A 14 PHE HD1 A 14 PHE HBx 1.0 1.652 3.010 235 107 A 21 GLN HB2 A 18 ASP HA 1.0 1.653 3.015 236 107 A 21 GLN HB3 A 18 ASP HA 1.0 1.653 3.015 237 108 A 12 LYS HA A 12 LYS HB2 1.0 1.654 3.018 238 108 A 12 LYS HA A 12 LYS HB3 1.0 1.654 3.018 239 109 A 18 ASP HA A 18 ASP HBx 1.0 1.655 3.023 240 110 A 20 LEU HBx A 20 LEU H 1.0 1.655 3.023 241 111 A 19 GLU H A 19 GLU HBx 1.0 1.656 3.026 242 112 A 20 LEU HBy A 20 LEU HA 1.0 1.663 3.053 243 113 A 22 ARG HB2 A 22 ARG HDy 1.0 1.664 3.056 244 113 A 22 ARG HB3 A 22 ARG HDy 1.0 1.664 3.056 245 114 A 19 GLU HBy A 16 ARG HG2 1.0 1.664 3.056 246 114 A 19 GLU HBy A 16 ARG HG3 1.0 1.664 3.056 247 115 A 11 GLY H A 10 CYS HBx 1.0 1.665 3.061 248 116 A 16 ARG HG2 A 16 ARG HDy 1.0 1.666 3.064 249 116 A 16 ARG HG3 A 16 ARG HDy 1.0 1.666 3.064 250 117 A 28 THR HG2% A 28 THR HB 1.0 1.668 3.072 251 118 A 24 LYS H A 24 LYS HBx 1.0 1.668 3.072 252 119 A 6 THR HA A 6 THR HG2% 1.0 1.669 3.075 253 120 A 22 ARG HB2 A 22 ARG HDx 1.0 1.673 3.091 254 120 A 22 ARG HB3 A 22 ARG HDx 1.0 1.673 3.091 255 121 A 13 ARG HD3 A 13 ARG HG2 1.0 1.674 3.098 256 121 A 13 ARG HD2 A 13 ARG HG2 1.0 1.674 3.098 257 121 A 13 ARG HG3 A 13 ARG HD2 1.0 1.674 3.098 258 121 A 13 ARG HG3 A 13 ARG HD3 1.0 1.674 3.098 259 122 A 12 LYS HA A 12 LYS HG2 1.0 1.676 3.106 260 122 A 12 LYS HA A 12 LYS HG3 1.0 1.676 3.106 261 123 A 19 GLU HA A 22 ARG HB2 1.0 1.677 3.109 262 123 A 19 GLU HA A 22 ARG HB3 1.0 1.677 3.109 263 124 A 21 GLN HB2 A 21 GLN H 1.0 1.678 3.110 264 124 A 21 GLN HB3 A 21 GLN H 1.0 1.678 3.110 265 125 A 22 ARG HDy A 22 ARG HG2 1.0 1.684 3.140 266 125 A 22 ARG HDy A 22 ARG HG3 1.0 1.684 3.140 267 126 A 9 TYR HBy A 9 TYR HD2 1.0 1.684 3.140 268 126 A 9 TYR HBy A 9 TYR HD1 1.0 1.684 3.140 269 127 A 25 ARG HB2 A 25 ARG HA 1.0 1.685 3.141 270 127 A 25 ARG HB3 A 25 ARG HA 1.0 1.685 3.141 271 128 A 5 CYS HBx A 5 CYS H 1.0 1.685 3.141 272 129 A 2 PRO HDy A 2 PRO HGy 1.0 1.685 3.141 273 130 A 12 LYS HB2 A 12 LYS H 1.0 1.687 3.147 274 130 A 12 LYS HB3 A 12 LYS H 1.0 1.687 3.147 275 131 A 23 HIS HBx A 23 HIS H 1.0 1.687 3.151 276 132 A 23 HIS HD2 A 14 PHE HE2 1.0 1.688 3.152 277 132 A 23 HIS HD2 A 14 PHE HE1 1.0 1.688 3.152 278 133 A 2 PRO HDx A 1 ARG HA 1.0 1.689 3.155 279 134 A 5 CYS HBy A 5 CYS HA 1.0 1.689 3.159 280 135 A 20 LEU HDy% A 3 PHE HBx 1.0 1.689 3.159 281 136 A 30 GLU HG2 A 30 GLU HBy 1.0 1.692 3.170 282 136 A 30 GLU HG3 A 30 GLU HBy 1.0 1.692 3.170 283 137 A 1 ARG HD3 A 1 ARG HB2 1.0 1.694 3.176 284 137 A 1 ARG HD2 A 1 ARG HB2 1.0 1.694 3.176 285 137 A 1 ARG HB3 A 1 ARG HD2 1.0 1.694 3.176 286 137 A 1 ARG HB3 A 1 ARG HD3 1.0 1.694 3.176 287 138 A 25 ARG HD2 A 25 ARG HGx 1.0 1.694 3.178 288 138 A 25 ARG HD3 A 25 ARG HGx 1.0 1.694 3.178 289 139 A 25 ARG HD2 A 25 ARG HGy 1.0 1.695 3.179 290 139 A 25 ARG HD3 A 25 ARG HGy 1.0 1.695 3.179 291 140 A 27 HIS HBx A 27 HIS H 1.0 1.696 3.188 292 141 A 20 LEU HBx A 20 LEU HDx% 1.0 1.697 3.191 293 142 A 10 CYS H A 10 CYS HBx 1.0 1.697 3.193 294 143 A 25 ARG HGx A 25 ARG HA 1.0 1.697 3.193 295 144 A 14 PHE HBx A 14 PHE HA 1.0 1.699 3.195 296 145 A 9 TYR HBx A 9 TYR HD2 1.0 1.700 3.198 297 145 A 9 TYR HBx A 9 TYR HD1 1.0 1.700 3.198 298 146 A 20 LEU HDx% A 5 CYS HA 1.0 1.700 3.198 299 147 A 14 PHE HD2 A 20 LEU HDx% 1.0 1.700 3.198 300 147 A 14 PHE HD1 A 20 LEU HDx% 1.0 1.700 3.198 301 148 A 3 PHE HBy A 14 PHE HBy 1.0 1.700 3.202 302 149 A 18 ASP HA A 18 ASP HBy 1.0 1.701 3.207 303 150 A 16 ARG HG2 A 16 ARG HDx 1.0 1.701 3.207 304 150 A 16 ARG HG3 A 16 ARG HDx 1.0 1.701 3.207 305 151 A 7 TRP HD1 A 7 TRP HE1 1.0 1.703 3.213 306 152 A 9 TYR HBx A 9 TYR HA 1.0 1.706 3.228 307 153 A 20 LEU H A 20 LEU HBy 1.0 1.707 3.231 308 154 A 2 PRO HA A 2 PRO HBx 1.0 1.708 3.236 309 155 A 7 TRP HBy A 7 TRP H 1.0 1.709 3.241 310 156 A 14 PHE HD2 A 20 LEU HBy 1.0 1.710 3.244 311 156 A 14 PHE HD1 A 20 LEU HBy 1.0 1.710 3.244 312 157 A 3 PHE HBx A 20 LEU HBy 1.0 1.710 3.246 313 158 A 1 ARG HG2 A 1 ARG HD2 1.0 1.712 3.250 314 158 A 1 ARG HG2 A 1 ARG HD3 1.0 1.712 3.250 315 158 A 1 ARG HG3 A 1 ARG HD2 1.0 1.712 3.250 316 158 A 1 ARG HG3 A 1 ARG HD3 1.0 1.712 3.250 317 159 A 17 SER HA A 17 SER HBy 1.0 1.713 3.255 318 160 A 20 LEU HDy% A 20 LEU HBx 1.0 1.714 3.262 319 161 A 21 GLN HB2 A 22 ARG H 1.0 1.717 3.275 320 161 A 21 GLN HB3 A 22 ARG H 1.0 1.717 3.275 321 162 A 26 THR HG2% A 26 THR H 1.0 1.719 3.281 322 163 A 25 ARG HB2 A 22 ARG HA 1.0 1.719 3.285 323 163 A 25 ARG HB3 A 22 ARG HA 1.0 1.719 3.285 324 164 A 23 HIS HA A 23 HIS HBy 1.0 1.721 3.289 325 165 A 5 CYS HBy A 5 CYS H 1.0 1.721 3.289 326 166 A 28 THR HG2% A 28 THR HA 1.0 1.723 3.301 327 167 A 7 TRP HBx A 7 TRP HA 1.0 1.725 3.307 328 168 A 22 ARG HDx A 22 ARG HG2 1.0 1.726 3.312 329 168 A 22 ARG HDx A 22 ARG HG3 1.0 1.726 3.312 330 169 A 10 CYS HBy A 27 HIS HE1 1.0 1.726 3.314 331 170 A 1 ARG HA A 1 ARG HB2 1.0 1.726 3.314 332 170 A 1 ARG HA A 1 ARG HB3 1.0 1.726 3.314 333 171 A 20 LEU HDx% A 5 CYS HBy 1.0 1.726 3.316 334 172 A 10 CYS HBx A 7 TRP HBy 1.0 1.727 3.317 335 173 A 21 GLN HA A 24 LYS HBx 1.0 1.728 3.322 336 174 A 27 HIS HBx A 27 HIS HD2 1.0 1.728 3.324 337 175 A 3 PHE HA A 3 PHE HBx 1.0 1.731 3.333 338 176 A 10 CYS HBy A 10 CYS H 1.0 1.733 3.343 339 177 A 11 GLY HAx A 11 GLY H 1.0 1.734 3.346 340 178 A 16 ARG HB2 A 16 ARG HA 1.0 1.734 3.346 341 178 A 16 ARG HB3 A 16 ARG HA 1.0 1.734 3.346 342 179 A 19 GLU HBy A 14 PHE HD2 1.0 1.734 3.348 343 179 A 19 GLU HBy A 14 PHE HD1 1.0 1.734 3.348 344 180 A 23 HIS HD2 A 23 HIS HBx 1.0 1.736 3.360 345 181 A 17 SER HA A 17 SER HBx 1.0 1.738 3.364 346 182 A 7 TRP HE3 A 7 TRP HBx 1.0 1.739 3.369 347 183 A 16 ARG HG2 A 16 ARG H 1.0 1.739 3.369 348 183 A 16 ARG HG3 A 16 ARG H 1.0 1.739 3.369 349 184 A 27 HIS HBy A 27 HIS HA 1.0 1.741 3.381 350 185 A 20 LEU H A 20 LEU HA 1.0 1.741 3.381 351 186 A 20 LEU HBx A 20 LEU HA 1.0 1.741 3.383 352 187 A 26 THR H A 27 HIS H 1.0 1.745 3.397 353 188 A 14 PHE HE2 A 5 CYS HBy 1.0 1.747 3.407 354 188 A 14 PHE HE1 A 5 CYS HBy 1.0 1.747 3.407 355 189 A 11 GLY H A 11 GLY HAy 1.0 1.748 3.410 356 190 A 3 PHE HA A 3 PHE HD2 1.0 1.748 3.410 357 190 A 3 PHE HA A 3 PHE HD1 1.0 1.748 3.410 358 191 A 2 PRO HDy A 1 ARG HA 1.0 1.748 3.412 359 192 A 10 CYS HA A 10 CYS HBx 1.0 1.749 3.417 360 193 A 19 GLU HG2 A 14 PHE HD2 1.0 1.750 3.420 361 193 A 19 GLU HG2 A 14 PHE HD1 1.0 1.750 3.420 362 193 A 19 GLU HG3 A 14 PHE HD2 1.0 1.750 3.420 363 193 A 19 GLU HG3 A 14 PHE HD1 1.0 1.750 3.420 364 194 A 19 GLU HBy A 20 LEU H 1.0 1.751 3.425 365 195 A 2 PRO HDx A 2 PRO HGx 1.0 1.751 3.425 366 196 A 2 PRO HBx A 2 PRO HGx 1.0 1.752 3.430 367 197 A 14 PHE HE2 A 12 LYS HG2 1.0 1.753 3.433 368 197 A 14 PHE HE1 A 12 LYS HG2 1.0 1.753 3.433 369 197 A 14 PHE HE2 A 12 LYS HG3 1.0 1.753 3.433 370 197 A 14 PHE HE1 A 12 LYS HG3 1.0 1.753 3.433 371 198 A 14 PHE HD2 A 14 PHE HA 1.0 1.753 3.433 372 198 A 14 PHE HD1 A 14 PHE HA 1.0 1.753 3.433 373 199 A 25 ARG H A 25 ARG HGx 1.0 1.753 3.435 374 200 A 14 PHE HE2 A 12 LYS HB2 1.0 1.754 3.438 375 200 A 14 PHE HE1 A 12 LYS HB2 1.0 1.754 3.438 376 200 A 14 PHE HE2 A 12 LYS HB3 1.0 1.754 3.438 377 200 A 14 PHE HE1 A 12 LYS HB3 1.0 1.754 3.438 378 201 A 19 GLU HBy A 14 PHE HBx 1.0 1.754 3.440 379 202 A 22 ARG HA A 22 ARG HG2 1.0 1.755 3.443 380 202 A 22 ARG HA A 22 ARG HG3 1.0 1.755 3.443 381 203 A 31 LYS HA A 31 LYS HBy 1.0 1.758 3.460 382 204 A 23 HIS HD2 A 20 LEU HDx% 1.0 1.759 3.465 383 205 A 10 CYS HBy A 7 TRP HBy 1.0 1.760 3.468 384 206 A 9 TYR HBy A 9 TYR HA 1.0 1.761 3.473 385 207 A 26 THR HG2% A 23 HIS HA 1.0 1.762 3.476 386 208 A 20 LEU HDy% A 24 LYS HD3 1.0 1.762 3.476 387 208 A 20 LEU HDy% A 24 LYS HD2 1.0 1.762 3.476 388 209 A 20 LEU HG A 20 LEU HBx 1.0 1.765 3.493 389 210 A 7 TRP HBy A 7 TRP HA 1.0 1.765 3.493 390 211 A 9 TYR HD2 A 9 TYR HA 1.0 1.766 3.496 391 211 A 9 TYR HD1 A 9 TYR HA 1.0 1.766 3.496 392 212 A 13 ARG H A 13 ARG HB2 1.0 1.767 3.505 393 212 A 13 ARG H A 13 ARG HB3 1.0 1.767 3.505 394 213 A 15 THR HG2% A 15 THR HA 1.0 1.768 3.508 395 214 A 23 HIS HBx A 20 LEU HDx% 1.0 1.768 3.508 396 215 A 25 ARG H A 24 LYS HBx 1.0 1.769 3.511 397 216 A 14 PHE HD2 A 14 PHE H 1.0 1.770 3.516 398 216 A 14 PHE HD1 A 14 PHE H 1.0 1.770 3.516 399 217 A 23 HIS H A 23 HIS HBy 1.0 1.771 3.519 400 218 A 25 ARG HA A 25 ARG HGy 1.0 1.772 3.526 401 219 A 14 PHE HE1 A 20 LEU HDx% 1.0 1.772 3.526 402 219 A 14 PHE HE2 A 20 LEU HDx% 1.0 1.772 3.526 403 220 A 20 LEU HBx A 21 GLN H 1.0 1.775 3.541 404 221 A 4 NLE HGx A 4 NLE HA 1.0 1.776 3.548 405 221 A 4 NLE HGy A 4 NLE HA 1.0 1.776 3.548 406 222 A 25 ARG H A 25 ARG HA 1.0 1.777 3.551 407 223 A 24 LYS H A 23 HIS HBx 1.0 1.777 3.551 408 224 A 26 THR H A 25 ARG H 1.0 1.777 3.553 409 225 A 8 SER HA A 9 TYR H 1.0 1.777 3.553 410 226 A 12 LYS HA A 12 LYS H 1.0 1.779 3.563 411 227 A 24 LYS H A 24 LYS HA 1.0 1.779 3.563 412 228 A 21 GLN HA A 21 GLN HG2 1.0 1.780 3.566 413 228 A 21 GLN HA A 21 GLN HG3 1.0 1.780 3.566 414 229 A 26 THR HG2% A 27 HIS HBx 1.0 1.781 3.573 415 230 A 14 PHE HBy A 14 PHE H 1.0 1.784 3.586 416 231 A 24 LYS H A 24 LYS HG2 1.0 1.784 3.586 417 231 A 24 LYS H A 24 LYS HG3 1.0 1.784 3.586 418 232 A 23 HIS HE1 A 12 LYS HDx 1.0 1.784 3.590 419 233 A 26 THR HA A 26 THR H 1.0 1.786 3.596 420 234 A 21 GLN HA A 21 GLN H 1.0 1.786 3.600 421 235 A 30 GLU HBx A 30 GLU HA 1.0 1.786 3.600 422 236 A 12 LYS HE2 A 12 LYS HDx 1.0 1.788 3.606 423 236 A 12 LYS HE3 A 12 LYS HDx 1.0 1.788 3.606 424 237 A 7 TRP HBy A 7 TRP HD1 1.0 1.788 3.606 425 238 A 10 CYS HA A 10 CYS H 1.0 1.788 3.610 426 239 A 21 GLN HA A 24 LYS HG2 1.0 1.791 3.625 427 239 A 21 GLN HA A 24 LYS HG3 1.0 1.791 3.625 428 240 A 25 ARG H A 25 ARG HGy 1.0 1.792 3.628 429 241 A 14 PHE HD2 A 20 LEU HA 1.0 1.796 3.646 430 241 A 14 PHE HD1 A 20 LEU HA 1.0 1.796 3.646 431 242 A 14 PHE HZ A 23 HIS HBy 1.0 1.796 3.646 432 243 A 7 TRP H A 7 TRP HA 1.0 1.796 3.654 433 244 A 27 HIS HA A 27 HIS H 1.0 1.796 3.654 434 245 A 14 PHE HBy A 20 LEU HBy 1.0 1.799 3.665 435 246 A 20 LEU HDx% A 24 LYS HG3 1.0 1.799 3.669 436 246 A 20 LEU HDx% A 24 LYS HG2 1.0 1.799 3.669 437 247 A 30 GLU HA A 30 GLU HBy 1.0 1.801 3.677 438 248 A 24 LYS HA A 24 LYS HG2 1.0 1.801 3.677 439 248 A 24 LYS HA A 24 LYS HG3 1.0 1.801 3.677 440 249 A 16 ARG HA A 16 ARG H 1.0 1.802 3.680 441 250 A 3 PHE HBx A 14 PHE HBy 1.0 1.803 3.689 442 251 A 14 PHE HBx A 16 ARG H 1.0 1.804 3.692 443 252 A 5 CYS HBx A 5 CYS HA 1.0 1.805 3.697 444 253 A 10 CYS HBy A 7 TRP HD1 1.0 1.805 3.697 445 254 A 3 PHE HE2 A 16 ARG HA 1.0 1.805 3.697 446 254 A 3 PHE HE1 A 16 ARG HA 1.0 1.805 3.697 447 255 A 4 NLE H A 4 NLE HBy 1.0 1.805 3.701 448 256 A 3 PHE HBy A 20 LEU HBy 1.0 1.805 3.701 449 257 A 14 PHE HZ A 12 LYS HG2 1.0 1.805 3.701 450 257 A 14 PHE HZ A 12 LYS HG3 1.0 1.805 3.701 451 258 A 9 TYR HA A 9 TYR H 1.0 1.805 3.701 452 259 A 19 GLU HG2 A 14 PHE HBx 1.0 1.807 3.709 453 259 A 19 GLU HG3 A 14 PHE HBx 1.0 1.807 3.709 454 260 A 20 LEU HBx A 14 PHE HD2 1.0 1.807 3.709 455 260 A 20 LEU HBx A 14 PHE HD1 1.0 1.807 3.709 456 261 A 20 LEU H A 21 GLN H 1.0 1.808 3.714 457 262 A 13 ARG H A 13 ARG HG2 1.0 1.811 3.729 458 262 A 13 ARG H A 13 ARG HG3 1.0 1.811 3.729 459 263 A 14 PHE HZ A 12 LYS HB2 1.0 1.811 3.729 460 263 A 14 PHE HZ A 12 LYS HB3 1.0 1.811 3.729 461 264 A 23 HIS HE1 A 12 LYS HDy 1.0 1.812 3.734 462 265 A 3 PHE HD2 A 16 ARG HA 1.0 1.812 3.738 463 265 A 3 PHE HD1 A 16 ARG HA 1.0 1.812 3.738 464 266 A 27 HIS HA A 28 THR H 1.0 1.813 3.743 465 267 A 27 HIS HD2 A 27 HIS H 1.0 1.816 3.756 466 268 A 13 ARG H A 12 LYS HG2 1.0 1.819 3.773 467 268 A 13 ARG H A 12 LYS HG3 1.0 1.819 3.773 468 269 A 23 HIS HA A 23 HIS HBx 1.0 1.819 3.773 469 270 A 24 LYS HD2 A 24 LYS HEy 1.0 1.821 3.783 470 270 A 24 LYS HD3 A 24 LYS HEy 1.0 1.821 3.783 471 271 A 19 GLU H A 16 ARG HG2 1.0 1.822 3.792 472 271 A 19 GLU H A 16 ARG HG3 1.0 1.822 3.792 473 272 A 20 LEU HG A 20 LEU HA 1.0 1.823 3.797 474 273 A 21 GLN H A 21 GLN HG2 1.0 1.824 3.802 475 273 A 21 GLN H A 21 GLN HG3 1.0 1.824 3.802 476 274 A 20 LEU HDy% A 3 PHE HD1 1.0 1.825 3.811 477 274 A 20 LEU HDy% A 3 PHE HD2 1.0 1.825 3.811 478 275 A 19 GLU HA A 19 GLU H 1.0 1.828 3.826 479 276 A 5 CYS H A 5 CYS HA 1.0 1.828 3.826 480 277 A 19 GLU HBy A 16 ARG H 1.0 1.829 3.831 481 278 A 27 HIS HBy A 27 HIS H 1.0 1.829 3.831 482 279 A 4 NLE H A 4 NLE HA 1.0 1.831 3.841 483 280 A 22 ARG HB2 A 23 HIS H 1.0 1.831 3.841 484 280 A 22 ARG HB3 A 23 HIS H 1.0 1.831 3.841 485 281 A 7 TRP HE3 A 7 TRP HBy 1.0 1.832 3.846 486 282 A 14 PHE H A 13 ARG HG2 1.0 1.832 3.846 487 282 A 14 PHE H A 13 ARG HG3 1.0 1.832 3.846 488 283 A 24 LYS H A 23 HIS H 1.0 1.833 3.851 489 284 A 23 HIS HA A 23 HIS H 1.0 1.833 3.851 490 285 A 11 GLY H A 10 CYS H 1.0 1.833 3.851 491 286 A 7 TRP HZ2 A 7 TRP HE1 1.0 1.833 3.851 492 287 A 14 PHE HD2 A 13 ARG HA 1.0 1.833 3.857 493 287 A 14 PHE HD1 A 13 ARG HA 1.0 1.833 3.857 494 288 A 7 TRP HE3 A 7 TRP HA 1.0 1.833 3.857 495 289 A 22 ARG H A 21 GLN H 1.0 1.834 3.862 496 290 A 31 LYS HA A 31 LYS HBx 1.0 1.834 3.862 497 291 A 20 LEU HG A 21 GLN HA 1.0 1.835 3.867 498 292 A 3 PHE HBy A 3 PHE HE2 1.0 1.836 3.872 499 292 A 3 PHE HBy A 3 PHE HE1 1.0 1.836 3.872 500 293 A 20 LEU HDy% A 3 PHE HBy 1.0 1.837 3.877 501 294 A 30 GLU HG2 A 30 GLU HA 1.0 1.841 3.899 502 294 A 30 GLU HG3 A 30 GLU HA 1.0 1.841 3.899 503 295 A 6 THR HG2% A 4 NLE HE% 1.0 1.841 3.905 504 296 A 27 HIS H A 28 THR H 1.0 1.841 3.905 505 297 A 23 HIS HD2 A 5 CYS HBx 1.0 1.842 3.910 506 298 A 4 NLE HGy A 4 NLE HE% 1.0 1.844 3.922 507 298 A 4 NLE HGx A 4 NLE HE% 1.0 1.844 3.922 508 299 A 2 PRO HBy A 2 PRO HGx 1.0 1.845 3.927 509 300 A 2 PRO HDy A 15 THR HA 1.0 1.845 3.927 510 301 A 27 HIS HE1 A 10 CYS HBx 1.0 1.849 3.951 511 302 A 5 CYS HBx A 12 LYS H 1.0 1.850 3.956 512 303 A 7 TRP HBx A 27 HIS HD2 1.0 1.850 3.956 513 304 A 4 NLE HGx A 1 ARG HB2 1.0 1.851 3.963 514 304 A 4 NLE HGy A 1 ARG HB2 1.0 1.851 3.963 515 304 A 4 NLE HGx A 1 ARG HB3 1.0 1.851 3.963 516 304 A 4 NLE HGy A 1 ARG HB3 1.0 1.851 3.963 517 305 A 14 PHE HZ A 12 LYS HDx 1.0 1.851 3.969 518 306 A 19 GLU HBx A 16 ARG HDy 1.0 1.855 3.987 519 307 A 14 PHE HE2 A 5 CYS HBx 1.0 1.855 3.993 520 307 A 14 PHE HE1 A 5 CYS HBx 1.0 1.855 3.993 521 308 A 3 PHE H A 3 PHE HD2 1.0 1.856 4.000 522 308 A 3 PHE H A 3 PHE HD1 1.0 1.856 4.000 523 309 A 4 NLE HBx A 5 CYS H 1.0 1.858 4.006 524 310 A 27 HIS HBy A 27 HIS HD2 1.0 1.858 4.006 525 311 A 2 PRO HGy A 2 PRO HDx 1.0 1.858 4.006 526 312 A 11 GLY H A 12 LYS H 1.0 1.859 4.013 527 313 A 24 LYS HG2 A 24 LYS HEy 1.0 1.859 4.013 528 313 A 24 LYS HG3 A 24 LYS HEy 1.0 1.859 4.013 529 314 A 2 PRO HDy A 1 ARG HB2 1.0 1.860 4.026 530 314 A 2 PRO HDy A 1 ARG HB3 1.0 1.860 4.026 531 315 A 4 NLE HGx A 5 CYS H 1.0 1.861 4.033 532 315 A 4 NLE HGy A 5 CYS H 1.0 1.861 4.033 533 316 A 14 PHE HD2 A 5 CYS H 1.0 1.863 4.039 534 316 A 14 PHE HD1 A 5 CYS H 1.0 1.863 4.039 535 317 A 14 PHE HE2 A 23 HIS HBy 1.0 1.864 4.046 536 317 A 14 PHE HE1 A 23 HIS HBy 1.0 1.864 4.046 537 318 A 2 PRO HDx A 15 THR HA 1.0 1.864 4.046 538 319 A 12 LYS HG2 A 12 LYS H 1.0 1.865 4.053 539 319 A 12 LYS HG3 A 12 LYS H 1.0 1.865 4.053 540 320 A 2 PRO HA A 2 PRO HGx 1.0 1.865 4.053 541 321 A 20 LEU HDx% A 5 CYS HBx 1.0 1.865 4.053 542 322 A 3 PHE HBy A 14 PHE HD2 1.0 1.866 4.060 543 322 A 3 PHE HBy A 14 PHE HD1 1.0 1.866 4.060 544 323 A 26 THR HG2% A 27 HIS H 1.0 1.866 4.060 545 324 A 20 LEU HDy% A 5 CYS HA 1.0 1.867 4.067 546 325 A 21 GLN HA A 24 LYS H 1.0 1.867 4.067 547 326 A 5 CYS HBx A 12 LYS HB2 1.0 1.870 4.088 548 326 A 5 CYS HBx A 12 LYS HB3 1.0 1.870 4.088 549 327 A 24 LYS HEx A 24 LYS HBx 1.0 1.870 4.088 550 328 A 10 CYS H A 9 TYR HA 1.0 1.870 4.088 551 329 A 14 PHE H A 13 ARG HB2 1.0 1.870 4.088 552 329 A 14 PHE H A 13 ARG HB3 1.0 1.870 4.088 553 330 A 20 LEU HDy% A 3 PHE HA 1.0 1.870 4.096 554 331 A 13 ARG H A 13 ARG HA 1.0 1.873 4.111 555 332 A 25 ARG HD2 A 22 ARG HA 1.0 1.873 4.111 556 332 A 25 ARG HD3 A 22 ARG HA 1.0 1.873 4.111 557 333 A 12 LYS HE3 A 12 LYS HB2 1.0 1.873 4.111 558 333 A 12 LYS HE2 A 12 LYS HB3 1.0 1.873 4.111 559 333 A 12 LYS HE3 A 12 LYS HB3 1.0 1.873 4.111 560 333 A 12 LYS HE2 A 12 LYS HB2 1.0 1.873 4.111 561 334 A 7 TRP HBx A 7 TRP HD1 1.0 1.873 4.111 562 335 A 14 PHE HZ A 14 PHE HD2 1.0 1.876 4.126 563 335 A 14 PHE HZ A 14 PHE HD1 1.0 1.876 4.126 564 336 A 20 LEU HDy% A 3 PHE HE1 1.0 1.879 4.157 565 336 A 20 LEU HDy% A 3 PHE HE2 1.0 1.879 4.157 566 337 A 14 PHE HE2 A 12 LYS HDx 1.0 1.879 4.157 567 337 A 14 PHE HE1 A 12 LYS HDx 1.0 1.879 4.157 568 338 A 14 PHE HBy A 3 PHE HD2 1.0 1.881 4.165 569 338 A 14 PHE HBy A 3 PHE HD1 1.0 1.881 4.165 570 339 A 14 PHE H A 14 PHE HA 1.0 1.881 4.165 571 340 A 27 HIS HBx A 27 HIS HA 1.0 1.881 4.165 572 341 A 14 PHE HE2 A 20 LEU HA 1.0 1.881 4.165 573 341 A 14 PHE HE1 A 20 LEU HA 1.0 1.881 4.165 574 342 A 16 ARG HB2 A 16 ARG HDy 1.0 1.882 4.174 575 342 A 16 ARG HB3 A 16 ARG HDy 1.0 1.882 4.174 576 343 A 4 NLE HE% A 11 GLY HAy 1.0 1.883 4.181 577 344 A 2 PRO HA A 2 PRO HDx 1.0 1.885 4.199 578 345 A 17 SER HA A 20 LEU H 1.0 1.885 4.199 579 346 A 20 LEU HDx% A 5 CYS H 1.0 1.885 4.199 580 347 A 20 LEU HDy% A 20 LEU HA 1.0 1.888 4.216 581 348 A 15 THR HG2% A 16 ARG H 1.0 1.888 4.216 582 349 A 3 PHE HBy A 14 PHE H 1.0 1.889 4.225 583 350 A 6 THR HA A 7 TRP H 1.0 1.891 4.243 584 351 A 3 PHE HD2 A 15 THR HA 1.0 1.891 4.243 585 351 A 3 PHE HD1 A 15 THR HA 1.0 1.891 4.243 586 352 A 12 LYS HE2 A 12 LYS HDy 1.0 1.891 4.243 587 352 A 12 LYS HE3 A 12 LYS HDy 1.0 1.891 4.243 588 353 A 18 ASP HA A 21 GLN H 1.0 1.892 4.246 589 354 A 6 THR HA A 6 THR HB 1.0 1.893 4.261 590 355 A 5 CYS HBy A 12 LYS HB2 1.0 1.894 4.264 591 355 A 5 CYS HBy A 12 LYS HB3 1.0 1.894 4.264 592 356 A 3 PHE HBx A 14 PHE H 1.0 1.894 4.270 593 357 A 23 HIS HD2 A 27 HIS HD2 1.0 1.895 4.271 594 358 A 23 HIS H A 20 LEU HA 1.0 1.895 4.277 595 359 A 5 CYS H A 4 NLE HBy 1.0 1.896 4.278 596 360 A 19 GLU H A 18 ASP HBy 1.0 1.896 4.280 597 361 A 14 PHE H A 4 NLE HA 1.0 1.897 4.287 598 362 A 19 GLU HA A 20 LEU H 1.0 1.897 4.289 599 363 A 14 PHE HBx A 14 PHE H 1.0 1.897 4.289 600 364 A 28 THR HG2% A 7 TRP HZ3 1.0 1.897 4.289 601 365 A 18 ASP HA A 20 LEU H 1.0 1.898 4.292 602 366 A 11 GLY HAx A 4 NLE HE% 1.0 1.898 4.292 603 367 A 8 SER HB2 A 9 TYR H 1.0 1.897 4.293 604 367 A 8 SER HB3 A 9 TYR H 1.0 1.897 4.293 605 368 A 26 THR HA A 27 HIS H 1.0 1.899 4.303 606 369 A 3 PHE H A 14 PHE H 1.0 1.900 4.308 607 370 A 6 THR HG2% A 5 CYS HA 1.0 1.901 4.315 608 371 A 22 ARG H A 22 ARG HG2 1.0 1.902 4.324 609 371 A 22 ARG H A 22 ARG HG3 1.0 1.902 4.324 610 372 A 11 GLY H A 5 CYS HBx 1.0 1.902 4.328 611 373 A 13 ARG HA A 5 CYS H 1.0 1.903 4.337 612 374 A 20 LEU H A 14 PHE HBy 1.0 1.904 4.342 613 375 A 20 LEU HDy% A 24 LYS HG2 1.0 1.904 4.348 614 375 A 20 LEU HDy% A 24 LYS HG3 1.0 1.904 4.348 615 376 A 25 ARG HD2 A 25 ARG HA 1.0 1.905 4.351 616 376 A 25 ARG HD3 A 25 ARG HA 1.0 1.905 4.351 617 377 A 14 PHE HBy A 16 ARG H 1.0 1.905 4.353 618 378 A 28 THR HG2% A 28 THR H 1.0 1.910 4.388 619 379 A 24 LYS H A 23 HIS HBy 1.0 1.909 4.389 620 380 A 22 ARG HA A 23 HIS H 1.0 1.909 4.391 621 381 A 2 PRO HBy A 2 PRO HDy 1.0 1.910 4.394 622 382 A 18 ASP HA A 21 GLN HG2 1.0 1.910 4.396 623 382 A 18 ASP HA A 21 GLN HG3 1.0 1.910 4.396 624 383 A 19 GLU H A 16 ARG HB2 1.0 1.910 4.400 625 383 A 19 GLU H A 16 ARG HB3 1.0 1.910 4.400 626 384 A 26 THR H A 25 ARG HA 1.0 1.912 4.408 627 385 A 2 PRO HDx A 1 ARG HB2 1.0 1.913 4.413 628 385 A 2 PRO HDx A 1 ARG HB3 1.0 1.913 4.413 629 386 A 14 PHE HBy A 14 PHE HA 1.0 1.913 4.421 630 387 A 3 PHE HE2 A 17 SER HBx 1.0 1.913 4.421 631 387 A 3 PHE HE1 A 17 SER HBx 1.0 1.913 4.421 632 388 A 27 HIS HE1 A 7 TRP HD1 1.0 1.913 4.421 633 389 A 7 TRP HBy A 27 HIS HD2 1.0 1.915 4.435 634 390 A 30 GLU H A 30 GLU HA 1.0 1.918 4.466 635 391 A 24 LYS HA A 27 HIS H 1.0 1.919 4.467 636 392 A 3 PHE HBy A 20 LEU HBx 1.0 1.919 4.467 637 393 A 23 HIS HE1 A 12 LYS HB2 1.0 1.919 4.473 638 393 A 23 HIS HE1 A 12 LYS HB3 1.0 1.919 4.473 639 394 A 12 LYS H A 11 GLY HAy 1.0 1.921 4.489 640 395 A 16 ARG HB2 A 16 ARG HDx 1.0 1.923 4.507 641 395 A 16 ARG HB3 A 16 ARG HDx 1.0 1.923 4.507 642 396 A 10 CYS H A 8 SER HA 1.0 1.923 4.509 643 397 A 22 ARG HA A 25 ARG HGx 1.0 1.924 4.516 644 398 A 23 HIS HD2 A 20 LEU HA 1.0 1.924 4.520 645 399 A 25 ARG HA A 27 HIS H 1.0 1.925 4.523 646 400 A 14 PHE HBx A 19 GLU HBx 1.0 1.925 4.527 647 401 A 15 THR HB A 16 ARG H 1.0 1.927 4.539 648 402 A 3 PHE HBy A 14 PHE HBx 1.0 1.927 4.543 649 403 A 22 ARG HA A 25 ARG H 1.0 1.927 4.547 650 404 A 2 PRO HBx A 2 PRO HDx 1.0 1.929 4.565 651 405 A 24 LYS HBx A 25 ARG HA 1.0 1.930 4.566 652 406 A 25 ARG HD2 A 25 ARG H 1.0 1.930 4.576 653 406 A 25 ARG HD3 A 25 ARG H 1.0 1.930 4.576 654 407 A 16 ARG HB2 A 16 ARG H 1.0 1.930 4.580 655 407 A 16 ARG HB3 A 16 ARG H 1.0 1.930 4.580 656 408 A 6 THR HA A 4 NLE HE% 1.0 1.931 4.587 657 409 A 21 GLN H A 20 LEU HBy 1.0 1.932 4.590 658 410 A 14 PHE HBx A 20 LEU HBy 1.0 1.932 4.592 659 411 A 5 CYS HBy A 12 LYS H 1.0 1.932 4.596 660 412 A 27 HIS HBx A 28 THR H 1.0 1.932 4.600 661 413 A 19 GLU HG2 A 14 PHE HE1 1.0 1.933 4.607 662 413 A 19 GLU HG3 A 14 PHE HE2 1.0 1.933 4.607 663 413 A 19 GLU HG3 A 14 PHE HE1 1.0 1.933 4.607 664 413 A 19 GLU HG2 A 14 PHE HE2 1.0 1.933 4.607 665 414 A 14 PHE HD2 A 4 NLE HA 1.0 1.933 4.609 666 414 A 14 PHE HD1 A 4 NLE HA 1.0 1.933 4.609 667 415 A 20 LEU H A 20 LEU HDx% 1.0 1.934 4.612 668 416 A 16 ARG H A 15 THR HA 1.0 1.934 4.618 669 417 A 10 CYS HBx A 7 TRP H 1.0 1.935 4.621 670 418 A 10 CYS H A 7 TRP HBy 1.0 1.936 4.630 671 419 A 3 PHE HZ A 17 SER HBx 1.0 1.937 4.643 672 420 A 28 THR HG2% A 7 TRP HH2 1.0 1.938 4.658 673 421 A 23 HIS HD2 A 5 CYS HA 1.0 1.939 4.665 674 422 A 20 LEU HDy% A 14 PHE HD2 1.0 1.939 4.667 675 422 A 20 LEU HDy% A 14 PHE HD1 1.0 1.939 4.667 676 423 A 27 HIS HE1 A 7 TRP HBy 1.0 1.940 4.668 677 424 A 8 SER HB2 A 7 TRP HD1 1.0 1.940 4.672 678 424 A 8 SER HB3 A 7 TRP HD1 1.0 1.940 4.672 679 425 A 10 CYS HBy A 7 TRP H 1.0 1.940 4.672 680 426 A 3 PHE HD2 A 17 SER HBx 1.0 1.940 4.672 681 426 A 3 PHE HD1 A 17 SER HBx 1.0 1.940 4.672 682 427 A 19 GLU HG2 A 16 ARG H 1.0 1.941 4.683 683 427 A 19 GLU HG3 A 16 ARG H 1.0 1.941 4.683 684 428 A 10 CYS H A 9 TYR H 1.0 1.943 4.705 685 429 A 24 LYS H A 20 LEU HA 1.0 1.943 4.705 686 430 A 15 THR HG2% A 14 PHE HA 1.0 1.944 4.718 687 431 A 19 GLU H A 18 ASP HA 1.0 1.945 4.729 688 432 A 23 HIS HD2 A 14 PHE HZ 1.0 1.945 4.729 689 433 A 10 CYS H A 9 TYR HBy 1.0 1.945 4.735 690 434 A 13 ARG H A 12 LYS HB2 1.0 1.948 4.758 691 434 A 13 ARG H A 12 LYS HB3 1.0 1.948 4.758 692 435 A 20 LEU HG A 21 GLN H 1.0 1.948 4.768 693 436 A 20 LEU HG A 20 LEU H 1.0 1.951 4.793 694 437 A 2 PRO HDy A 3 PHE HD2 1.0 1.951 4.797 695 437 A 2 PRO HDy A 3 PHE HD1 1.0 1.951 4.797 696 438 A 10 CYS HA A 27 HIS HE1 1.0 1.951 4.801 697 439 A 7 TRP HE3 A 7 TRP H 1.0 1.952 4.804 698 440 A 20 LEU HDy% A 14 PHE HBy 1.0 1.952 4.810 699 441 A 19 GLU HBy A 14 PHE HE2 1.0 1.952 4.814 700 441 A 19 GLU HBy A 14 PHE HE1 1.0 1.952 4.814 701 442 A 14 PHE HBy A 20 LEU HDx% 1.0 1.953 4.825 702 443 A 14 PHE HE2 A 14 PHE HBy 1.0 1.954 4.836 703 443 A 14 PHE HE1 A 14 PHE HBy 1.0 1.954 4.836 704 444 A 10 CYS HBx A 12 LYS H 1.0 1.954 4.842 705 445 A 20 LEU HBx A 14 PHE HBy 1.0 1.955 4.845 706 446 A 3 PHE HZ A 16 ARG HA 1.0 1.957 4.871 707 447 A 20 LEU HDx% A 4 NLE HA 1.0 1.958 4.882 708 448 A 19 GLU H A 18 ASP HBx 1.0 1.958 4.888 709 449 A 17 SER HA A 21 GLN H 1.0 1.959 4.899 710 450 A 20 LEU H A 14 PHE HBx 1.0 1.960 4.902 711 451 A 26 THR HB A 27 HIS H 1.0 1.961 4.913 712 452 A 7 TRP H A 5 CYS HA 1.0 1.961 4.915 713 453 A 7 TRP HE3 A 27 HIS HD2 1.0 1.961 4.923 714 454 A 3 PHE HE2 A 17 SER HBy 1.0 1.962 4.932 715 454 A 3 PHE HE1 A 17 SER HBy 1.0 1.962 4.932 716 455 A 27 HIS HE1 A 7 TRP HBx 1.0 1.963 4.943 717 456 A 20 LEU HDy% A 20 LEU H 1.0 1.963 4.943 718 457 A 27 HIS HD2 A 24 LYS HG2 1.0 1.963 4.947 719 457 A 27 HIS HD2 A 24 LYS HG3 1.0 1.963 4.947 720 458 A 21 GLN H A 20 LEU HA 1.0 1.964 4.958 721 459 A 7 TRP HD1 A 7 TRP HA 1.0 1.964 4.958 722 460 A 5 CYS HBy A 7 TRP H 1.0 1.965 4.983 723 461 A 23 HIS H A 21 GLN H 1.0 1.966 4.990 724 462 A 14 PHE HE2 A 5 CYS H 1.0 1.967 5.011 725 462 A 14 PHE HE1 A 5 CYS H 1.0 1.967 5.011 726 463 A 28 THR HG2% A 25 ARG HA 1.0 1.967 5.011 727 464 A 7 TRP HH2 A 28 THR HA 1.0 1.968 5.016 728 465 A 30 GLU H A 30 GLU HBy 1.0 1.968 5.018 729 466 A 14 PHE HZ A 23 HIS HE1 1.0 1.969 5.037 730 467 A 26 THR H A 24 LYS HA 1.0 1.969 5.037 731 468 A 27 HIS HE1 A 27 HIS HD2 1.0 1.970 5.048 732 469 A 14 PHE HE2 A 14 PHE HBx 1.0 1.970 5.052 733 469 A 14 PHE HE1 A 14 PHE HBx 1.0 1.970 5.052 734 470 A 14 PHE HZ A 20 LEU HDx% 1.0 1.972 5.080 735 471 A 20 LEU HBx A 3 PHE HBx 1.0 1.972 5.082 736 472 A 14 PHE HA A 16 ARG H 1.0 1.973 5.093 737 473 A 13 ARG H A 13 ARG HD2 1.0 1.974 5.098 738 473 A 13 ARG H A 13 ARG HD3 1.0 1.974 5.098 739 474 A 24 LYS H A 23 HIS HA 1.0 1.974 5.108 740 475 A 7 TRP H A 7 TRP HD1 1.0 1.974 5.114 741 476 A 24 LYS H A 20 LEU HDx% 1.0 1.976 5.138 742 477 A 22 ARG H A 20 LEU H 1.0 1.978 5.174 743 478 A 9 TYR HE2 A 9 TYR HBy 1.0 1.978 5.182 744 478 A 9 TYR HE1 A 9 TYR HBy 1.0 1.978 5.182 745 479 A 5 CYS HBx A 7 TRP H 1.0 1.978 5.188 746 480 A 27 HIS HD2 A 7 TRP HD1 1.0 1.980 5.220 747 481 A 27 HIS HA A 27 HIS HD2 1.0 1.983 5.279 748 482 A 25 ARG HA A 28 THR H 1.0 1.985 5.331 749 483 A 10 CYS H A 7 TRP HD1 1.0 1.988 5.394 750 484 A 5 CYS H A 12 LYS H 1.0 1.989 5.427 751 485 A 13 ARG H A 12 LYS H 1.0 1.989 5.431 752 486 A 23 HIS HE1 A 12 LYS HG2 1.0 1.990 5.434 753 486 A 23 HIS HE1 A 12 LYS HG3 1.0 1.990 5.434 754 487 A 3 PHE HD2 A 17 SER HBy 1.0 1.990 5.434 755 487 A 3 PHE HD1 A 17 SER HBy 1.0 1.990 5.434 756 488 A 25 ARG HB2 A 26 THR HA 1.0 1.991 5.461 757 488 A 25 ARG HB3 A 26 THR HA 1.0 1.991 5.461 758 489 A 11 GLY H A 6 THR HA 1.0 1.994 5.558 759 490 A 19 GLU H A 21 GLN H 1.0 1.997 5.685 760 491 A 8 SER HB2 A 7 TRP HE1 1.0 2.000 5.950 761 491 A 8 SER HB3 A 7 TRP HE1 1.0 2.000 5.950 stop_ save_ save_CNS/XPLOR_distance_constraints_4 _nef_distance_restraint_list.sf_category nef_distance_restraint_list _nef_distance_restraint_list.sf_framecode CNS/XPLOR_distance_constraints_4 _nef_distance_restraint_list.restraint_origin hbond _nef_distance_restraint_list.potential_type square-well-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 3 PHE H A 14 PHE O 1.0 1.8 2.0 2 2 A 14 PHE O A 3 PHE N 1.0 2.7 3.1 3 3 A 14 PHE H A 3 PHE O 1.0 1.8 2.0 4 4 A 3 PHE O A 14 PHE N 1.0 2.7 3.1 5 5 A 5 CYS H A 12 LYS O 1.0 1.8 2.0 6 6 A 12 LYS O A 5 CYS N 1.0 2.7 3.1 7 7 A 11 GLY H A 7 TRP O 1.0 1.8 2.0 8 8 A 7 TRP O A 11 GLY N 1.0 2.7 3.1 9 9 A 10 CYS H A 7 TRP O 1.0 1.8 2.0 10 10 A 7 TRP O A 10 CYS N 1.0 2.7 3.1 11 11 A 20 LEU H A 16 ARG O 1.0 1.8 2.0 12 12 A 16 ARG O A 20 LEU N 1.0 2.7 3.1 13 13 A 21 GLN H A 17 SER O 1.0 1.8 2.0 14 14 A 17 SER O A 21 GLN N 1.0 2.7 3.1 15 15 A 22 ARG H A 18 ASP O 1.0 1.8 2.0 16 16 A 18 ASP O A 22 ARG N 1.0 2.7 3.1 17 17 A 23 HIS H A 19 GLU O 1.0 1.8 2.0 18 18 A 19 GLU O A 23 HIS N 1.0 2.7 3.1 19 19 A 24 LYS H A 20 LEU O 1.0 1.8 2.0 20 20 A 20 LEU O A 24 LYS N 1.0 2.7 3.1 21 21 A 25 ARG H A 21 GLN O 1.0 1.8 2.0 22 22 A 21 GLN O A 25 ARG N 1.0 2.7 3.1 23 23 A 25 ARG H A 22 ARG O 1.0 1.8 2.0 24 24 A 25 ARG N A 22 ARG O 1.0 2.7 3.1 25 25 A 26 THR H A 23 HIS O 1.0 1.8 2.0 26 26 A 23 HIS O A 26 THR N 1.0 2.7 3.1 27 27 A 27 HIS H A 24 LYS O 1.0 1.8 2.0 28 28 A 24 LYS O A 27 HIS N 1.0 2.7 3.1 29 29 A 28 THR H A 24 LYS O 1.0 1.8 2.0 30 30 A 24 LYS O A 28 THR N 1.0 2.7 3.1 stop_ save_ save_CNS/XPLOR_dihedral_2 _nef_dihedral_restraint_list.sf_category nef_dihedral_restraint_list _nef_dihedral_restraint_list.sf_framecode CNS/XPLOR_dihedral_2 _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 NLE C A 5 CYS N A 5 CYS CA A 5 CYS C 1.0 -90.0 -40.0 PHI 2 2 A 11 GLY C A 12 LYS N A 12 LYS CA A 12 LYS C 1.0 -90.0 -40.0 PHI 3 3 A 12 LYS C A 13 ARG N A 13 ARG CA A 13 ARG C 1.0 -160.0 -80.0 PHI 4 4 A 13 ARG C A 14 PHE N A 14 PHE CA A 14 PHE C 1.0 -160.0 -80.0 PHI 5 5 A 15 THR C A 16 ARG N A 16 ARG CA A 16 ARG C 1.0 -160.0 -80.0 PHI 6 6 A 18 ASP C A 19 GLU N A 19 GLU CA A 19 GLU C 1.0 -90.0 -40.0 PHI stop_ save_