data_nef_c30521_6mk4 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 6MK4 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 2 CYS SG 1 16 CYS SG 1 9 CYS SG 1 21 CYS SG 1 15 CYS SG 1 25 CYS SG 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 TYR start . . 2 A 2 CYS middle -HG . 3 A 3 GLN middle . . 4 A 4 LYS middle . . 5 A 5 TRP middle . . 6 A 6 MET middle . . 7 A 7 TRP middle . . 8 A 8 THR middle . . 9 A 9 CYS middle -HG . 10 A 10 ASP middle . . 11 A 11 SER middle . . 12 A 12 GLU middle . . 13 A 13 ARG middle . . 14 A 14 LYS middle . . 15 A 15 CYS middle -HG . 16 A 16 CYS middle -HG . 17 A 17 LYS middle . . 18 A 18 GLY middle . false 19 A 19 MET middle . . 20 A 20 VAL middle . . 21 A 21 CYS middle -HG . 22 A 22 ARG middle . . 23 A 23 LEU middle . . 24 A 24 TRP middle . . 25 A 25 CYS middle -HG . 26 A 26 LYS middle . . 27 A 27 LYS middle . . 28 A 28 LYS middle . . 29 A 29 LEU middle . . 30 A 30 TRP 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 TYR HA H 1 4.398 0.002 A 1 TYR HBx H 1 3.250 0.003 A 1 TYR HBy H 1 3.292 0.001 A 1 TYR HDx H 1 7.253 0.003 A 1 TYR HDy H 1 7.253 0.003 A 1 TYR HEx H 1 7.017 0.003 A 1 TYR HEy H 1 7.017 0.003 A 1 TYR CA C 13 56.975 0.000 A 1 TYR CB C 13 38.611 0.000 A 2 CYS H H 1 8.176 0.005 A 2 CYS HA H 1 5.104 0.002 A 2 CYS HBx H 1 2.962 0.001 A 2 CYS HBy H 1 3.206 0.001 A 2 CYS CA C 13 53.896 0.000 A 2 CYS CB C 13 43.300 0.000 A 2 CYS N N 15 117.718 0.000 A 3 GLN H H 1 9.208 0.002 A 3 GLN HA H 1 4.521 0.004 A 3 GLN HBx H 1 2.197 0.003 A 3 GLN HBy H 1 2.361 0.003 A 3 GLN HE2y H 1 8.818 0.002 A 3 GLN HE2x H 1 7.286 0.003 A 3 GLN HGy H 1 2.778 0.004 A 3 GLN HGx H 1 2.089 0.001 A 3 GLN CA C 13 55.525 0.000 A 3 GLN CB C 13 31.871 0.000 A 3 GLN CG C 13 34.348 0.000 A 3 GLN N N 15 117.649 0.000 A 4 LYS H H 1 5.270 0.002 A 4 LYS HA H 1 3.716 0.005 A 4 LYS HBy H 1 1.443 0.003 A 4 LYS HBx H 1 -0.442 0.002 A 4 LYS HEx H 1 2.834 0.000 A 4 LYS HEy H 1 2.834 0.000 A 4 LYS HGx H 1 0.412 0.003 A 4 LYS HGy H 1 0.693 0.003 A 4 LYS CA C 13 55.411 0.000 A 4 LYS CB C 13 32.914 0.000 A 4 LYS CE C 13 41.836 0.000 A 4 LYS CG C 13 25.611 0.000 A 5 TRP H H 1 7.942 0.003 A 5 TRP HA H 1 4.344 0.003 A 5 TRP HBx H 1 3.129 0.007 A 5 TRP HBy H 1 3.129 0.007 A 5 TRP HD1 H 1 7.483 0.003 A 5 TRP HE1 H 1 10.776 0.001 A 5 TRP HE3 H 1 7.590 0.000 A 5 TRP HH2 H 1 7.286 0.001 A 5 TRP HZ2 H 1 7.556 0.004 A 5 TRP HZ3 H 1 7.179 0.003 A 5 TRP CA C 13 59.436 0.000 A 5 TRP CB C 13 28.687 0.000 A 5 TRP N N 15 118.815 0.000 A 6 MET H H 1 9.159 0.001 A 6 MET HA H 1 3.942 0.002 A 6 MET HBx H 1 0.619 0.004 A 6 MET HBy H 1 1.392 0.004 A 6 MET HGx H 1 1.771 0.004 A 6 MET HGy H 1 1.977 0.004 A 6 MET CA C 13 56.810 0.000 A 6 MET CB C 13 30.708 0.000 A 6 MET CG C 13 27.416 0.000 A 6 MET N N 15 118.218 0.000 A 7 TRP H H 1 8.689 0.004 A 7 TRP HA H 1 5.074 0.002 A 7 TRP HBx H 1 3.474 0.003 A 7 TRP HBy H 1 3.635 0.005 A 7 TRP HD1 H 1 7.131 0.003 A 7 TRP HE1 H 1 10.258 0.001 A 7 TRP HE3 H 1 7.764 0.001 A 7 TRP HH2 H 1 7.369 0.000 A 7 TRP HZ2 H 1 7.635 0.003 A 7 TRP HZ3 H 1 7.370 0.000 A 7 TRP CA C 13 56.042 0.000 A 7 TRP CB C 13 29.800 0.000 A 7 TRP N N 15 122.122 0.000 A 8 THR H H 1 8.556 0.003 A 8 THR HA H 1 4.579 0.004 A 8 THR HB H 1 4.318 0.002 A 8 THR HG2% H 1 1.316 0.001 A 8 THR CA C 13 62.952 0.000 A 8 THR CB C 13 69.951 0.000 A 8 THR CG2 C 13 22.095 0.000 A 8 THR N N 15 112.824 0.000 A 9 CYS H H 1 7.853 0.004 A 9 CYS HA H 1 5.203 0.003 A 9 CYS HBx H 1 3.342 0.005 A 9 CYS HBy H 1 3.441 0.004 A 9 CYS CA C 13 53.819 0.000 A 9 CYS CB C 13 48.347 0.000 A 9 CYS N N 15 116.212 0.000 A 10 ASP H H 1 8.763 0.002 A 10 ASP HA H 1 4.445 0.002 A 10 ASP HBx H 1 3.234 0.004 A 10 ASP HBy H 1 3.234 0.004 A 10 ASP CA C 13 53.979 0.000 A 10 ASP CB C 13 39.765 0.000 A 10 ASP N N 15 118.625 0.000 A 11 SER H H 1 8.457 0.002 A 11 SER HA H 1 4.127 0.005 A 11 SER HBx H 1 3.947 0.003 A 11 SER HBy H 1 3.947 0.003 A 11 SER CA C 13 61.794 0.000 A 11 SER CB C 13 62.759 0.000 A 11 SER N N 15 112.498 0.000 A 12 GLU H H 1 8.209 0.004 A 12 GLU HA H 1 4.493 0.001 A 12 GLU HBx H 1 2.065 0.002 A 12 GLU HBy H 1 2.173 0.003 A 12 GLU HGx H 1 2.434 0.003 A 12 GLU HGy H 1 2.434 0.003 A 12 GLU CA C 13 56.684 0.000 A 12 GLU CB C 13 29.601 0.000 A 12 GLU CG C 13 33.516 0.000 A 12 GLU N N 15 118.069 0.000 A 13 ARG H H 1 8.191 0.003 A 13 ARG HA H 1 4.561 0.003 A 13 ARG HBx H 1 1.446 0.004 A 13 ARG HBy H 1 1.819 0.004 A 13 ARG HDx H 1 3.088 0.001 A 13 ARG HDy H 1 3.227 0.003 A 13 ARG HE H 1 7.048 0.003 A 13 ARG HGx H 1 1.635 0.003 A 13 ARG HGy H 1 1.635 0.003 A 13 ARG CA C 13 54.845 0.000 A 13 ARG CB C 13 29.531 0.000 A 13 ARG CD C 13 43.751 0.000 A 13 ARG CG C 13 26.902 0.000 A 13 ARG N N 15 124.627 0.000 A 14 LYS H H 1 8.001 0.004 A 14 LYS HA H 1 4.419 0.003 A 14 LYS HBx H 1 1.764 0.001 A 14 LYS HBy H 1 1.937 0.003 A 14 LYS HEx H 1 3.092 0.000 A 14 LYS HEy H 1 3.092 0.000 A 14 LYS HGx H 1 1.474 0.002 A 14 LYS HGy H 1 1.474 0.002 A 14 LYS CA C 13 55.989 0.000 A 14 LYS CB C 13 33.848 0.000 A 14 LYS CE C 13 42.082 0.000 A 14 LYS CG C 13 25.213 0.000 A 14 LYS N N 15 121.262 0.000 A 15 CYS H H 1 9.199 0.003 A 15 CYS HA H 1 4.936 0.004 A 15 CYS HBx H 1 2.535 0.003 A 15 CYS HBy H 1 3.011 0.004 A 15 CYS CA C 13 55.903 0.000 A 15 CYS CB C 13 40.719 0.000 A 15 CYS N N 15 119.628 0.000 A 16 CYS H H 1 9.119 0.003 A 16 CYS HA H 1 4.539 0.002 A 16 CYS HBx H 1 2.387 0.002 A 16 CYS HBy H 1 3.362 0.004 A 16 CYS CA C 13 54.218 0.000 A 16 CYS CB C 13 40.030 0.000 A 16 CYS N N 15 121.227 0.000 A 17 LYS H H 1 8.143 0.004 A 17 LYS HA H 1 4.063 0.001 A 17 LYS HBx H 1 1.735 0.003 A 17 LYS HBy H 1 1.835 0.004 A 17 LYS HEx H 1 2.988 0.003 A 17 LYS HEy H 1 2.988 0.003 A 17 LYS HGx H 1 1.409 0.004 A 17 LYS HGy H 1 1.481 0.005 A 17 LYS HZ1 H 1 7.541 0.001 A 17 LYS HZ2 H 1 7.541 0.001 A 17 LYS HZ3 H 1 7.541 0.001 A 17 LYS CA C 13 58.232 0.000 A 17 LYS CB C 13 32.719 0.000 A 17 LYS CE C 13 41.839 0.000 A 17 LYS CG C 13 24.676 0.000 A 17 LYS N N 15 119.010 0.000 A 18 GLY H H 1 8.890 0.002 A 18 GLY HAy H 1 4.321 0.002 A 18 GLY HAx H 1 3.670 0.003 A 18 GLY CA C 13 44.712 0.000 A 18 GLY N N 15 112.011 0.000 A 19 MET H H 1 7.524 0.003 A 19 MET HA H 1 5.105 0.004 A 19 MET HBx H 1 1.933 0.004 A 19 MET HBy H 1 2.158 0.006 A 19 MET HGy H 1 2.359 0.003 A 19 MET HGx H 1 2.167 0.006 A 19 MET CA C 13 54.511 0.000 A 19 MET CB C 13 37.752 0.000 A 19 MET CG C 13 33.141 0.000 A 19 MET N N 15 118.063 0.000 A 20 VAL H H 1 9.100 0.002 A 20 VAL HA H 1 4.498 0.001 A 20 VAL HB H 1 1.929 0.002 A 20 VAL HGy% H 1 0.840 0.006 A 20 VAL CA C 13 59.322 0.000 A 20 VAL CB C 13 35.095 0.000 A 20 VAL CGy C 13 24.929 0.000 A 20 VAL N N 15 116.809 0.000 A 21 CYS H H 1 8.947 0.002 A 21 CYS HA H 1 4.818 0.004 A 21 CYS HBx H 1 2.845 0.008 A 21 CYS HBy H 1 3.341 0.002 A 21 CYS CA C 13 55.357 0.000 A 21 CYS CB C 13 39.988 0.000 A 21 CYS N N 15 122.745 0.000 A 22 ARG H H 1 8.248 0.003 A 22 ARG HA H 1 4.520 0.002 A 22 ARG HBx H 1 1.585 0.005 A 22 ARG HBy H 1 1.727 0.005 A 22 ARG HDx H 1 3.126 0.003 A 22 ARG HDy H 1 3.268 0.002 A 22 ARG HE H 1 7.247 0.003 A 22 ARG HGx H 1 1.471 0.003 A 22 ARG HGy H 1 1.471 0.003 A 22 ARG CA C 13 54.815 0.000 A 22 ARG CB C 13 30.086 0.000 A 22 ARG CD C 13 43.173 0.000 A 22 ARG CG C 13 26.878 0.000 A 22 ARG N N 15 119.040 0.000 A 23 LEU H H 1 8.144 0.003 A 23 LEU HA H 1 3.732 0.002 A 23 LEU HBx H 1 1.044 0.003 A 23 LEU HBy H 1 2.174 0.005 A 23 LEU HDx% H 1 0.843 0.002 A 23 LEU HDy% H 1 0.804 0.003 A 23 LEU HG H 1 1.406 0.005 A 23 LEU CA C 13 61.608 0.000 A 23 LEU CB C 13 40.264 0.000 A 23 LEU CDy C 13 24.964 0.000 A 23 LEU CDx C 13 22.817 0.000 A 23 LEU CG C 13 27.573 0.000 A 23 LEU N N 15 124.099 0.000 A 24 TRP H H 1 8.130 0.005 A 24 TRP HA H 1 5.327 0.004 A 24 TRP HBy H 1 3.016 0.004 A 24 TRP HBx H 1 2.714 0.003 A 24 TRP HD1 H 1 7.065 0.002 A 24 TRP HE1 H 1 10.258 0.000 A 24 TRP HE3 H 1 7.520 0.003 A 24 TRP HH2 H 1 7.236 0.000 A 24 TRP HZ2 H 1 7.462 0.005 A 24 TRP HZ3 H 1 7.179 0.002 A 24 TRP CA C 13 56.524 0.000 A 24 TRP CB C 13 32.323 0.000 A 24 TRP N N 15 116.531 0.000 A 25 CYS H H 1 8.673 0.001 A 25 CYS HA H 1 4.909 0.005 A 25 CYS HBx H 1 3.175 0.004 A 25 CYS HBy H 1 3.391 0.003 A 25 CYS CA C 13 56.594 0.000 A 25 CYS CB C 13 40.165 0.000 A 25 CYS N N 15 118.788 0.000 A 26 LYS H H 1 9.326 0.002 A 26 LYS HA H 1 4.984 0.003 A 26 LYS HBy H 1 2.056 0.002 A 26 LYS HBx H 1 1.732 0.004 A 26 LYS HEx H 1 2.827 0.002 A 26 LYS HEy H 1 2.827 0.002 A 26 LYS HGy H 1 1.595 0.001 A 26 LYS HGx H 1 1.481 0.003 A 26 LYS HZ1 H 1 7.622 0.002 A 26 LYS HZ2 H 1 7.622 0.002 A 26 LYS HZ3 H 1 7.622 0.002 A 26 LYS CA C 13 55.108 0.000 A 26 LYS CB C 13 35.898 0.000 A 26 LYS CE C 13 41.828 0.000 A 26 LYS CG C 13 25.165 0.000 A 26 LYS N N 15 124.995 0.000 A 27 LYS H H 1 8.536 0.003 A 27 LYS HA H 1 4.316 0.002 A 27 LYS HBx H 1 1.622 0.002 A 27 LYS HBy H 1 1.761 0.004 A 27 LYS HEx H 1 2.003 0.014 A 27 LYS HEy H 1 2.334 0.007 A 27 LYS HGx H 1 1.151 0.002 A 27 LYS HGy H 1 1.203 0.002 A 27 LYS HZ1 H 1 7.072 0.003 A 27 LYS HZ2 H 1 7.072 0.003 A 27 LYS HZ3 H 1 7.072 0.003 A 27 LYS CA C 13 57.328 0.000 A 27 LYS CB C 13 33.339 0.000 A 27 LYS CE C 13 41.335 0.000 A 27 LYS CG C 13 25.717 0.000 A 27 LYS N N 15 119.872 0.000 A 28 LYS H H 1 8.102 0.004 A 28 LYS HA H 1 4.126 0.004 A 28 LYS HBx H 1 1.480 0.002 A 28 LYS HBy H 1 1.667 0.003 A 28 LYS HEx H 1 2.724 0.006 A 28 LYS HEy H 1 2.724 0.006 A 28 LYS HGx H 1 1.121 0.003 A 28 LYS HGy H 1 1.121 0.003 A 28 LYS HZ1 H 1 7.435 0.003 A 28 LYS HZ2 H 1 7.435 0.003 A 28 LYS HZ3 H 1 7.435 0.003 A 28 LYS CA C 13 56.269 0.000 A 28 LYS CB C 13 33.517 0.000 A 28 LYS CE C 13 41.641 0.000 A 28 LYS CG C 13 24.789 0.000 A 28 LYS N N 15 122.046 0.000 A 29 LEU H H 1 8.148 0.006 A 29 LEU HA H 1 4.277 0.002 A 29 LEU HBx H 1 1.478 0.004 A 29 LEU HBy H 1 1.478 0.004 A 29 LEU HDx% H 1 0.884 0.001 A 29 LEU HDy% H 1 0.794 0.001 A 29 LEU CA C 13 55.170 0.000 A 29 LEU CB C 13 42.436 0.000 A 29 LEU CDy C 13 24.916 0.000 A 29 LEU CDx C 13 23.307 0.000 A 29 LEU N N 15 124.785 0.000 A 30 TRP H H 1 7.569 0.007 A 30 TRP HA H 1 4.548 0.009 A 30 TRP HBx H 1 3.237 0.002 A 30 TRP HBy H 1 3.367 0.003 A 30 TRP HD1 H 1 7.212 0.004 A 30 TRP HE1 H 1 10.130 0.002 A 30 TRP HE3 H 1 7.664 0.005 A 30 TRP HH2 H 1 7.235 0.000 A 30 TRP HZ2 H 1 7.492 0.002 A 30 TRP HZ3 H 1 7.177 0.000 A 30 TRP CA C 13 57.680 0.000 A 30 TRP CB C 13 29.788 0.000 A 30 TRP N N 15 123.911 0.000 stop_ save_ save_CNS/XPLOR_distance_constraints_2 _nef_distance_restraint_list.sf_category nef_distance_restraint_list _nef_distance_restraint_list.sf_framecode CNS/XPLOR_distance_constraints_2 _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 4 LYS H A 7 TRP HZ3 1.0 0.0 4.71 2 2 A 3 GLN HA A 7 TRP HE3 1.0 0.0 3.32 3 3 A 7 TRP HZ3 A 3 GLN HA 1.0 0.0 4.20 4 4 A 2 CYS HA A 3 GLN H 1.0 0.0 3.12 5 5 A 4 LYS H A 7 TRP HE3 1.0 0.0 3.77 6 6 A 4 LYS H A 5 TRP H 1.0 0.0 5.17 7 7 A 5 TRP HA A 6 MET H 1.0 0.0 3.57 8 8 A 7 TRP HA A 8 THR H 1.0 0.0 3.05 9 9 A 8 THR HA A 9 CYS H 1.0 0.0 3.02 10 10 A 9 CYS HA A 10 ASP H 1.0 0.0 3.11 11 11 A 10 ASP HA A 11 SER H 1.0 0.0 3.51 12 12 A 13 ARG HA A 14 LYS H 1.0 0.0 2.94 13 13 A 14 LYS HA A 15 CYS H 1.0 0.0 2.98 14 14 A 15 CYS HA A 16 CYS H 1.0 0.0 2.99 15 15 A 17 LYS HA A 18 GLY H 1.0 0.0 2.85 16 16 A 19 MET HA A 20 VAL H 1.0 0.0 3.08 17 17 A 23 LEU H A 23 LEU HA 1.0 0.0 2.88 18 18 A 16 CYS HA A 17 LYS H 1.0 0.0 2.78 19 19 A 23 LEU H A 22 ARG HA 1.0 0.0 2.86 20 20 A 20 VAL HA A 21 CYS H 1.0 0.0 2.90 21 21 A 24 TRP HA A 25 CYS H 1.0 0.0 3.19 22 22 A 25 CYS HA A 26 LYS H 1.0 0.0 2.94 23 23 A 26 LYS HA A 27 LYS H 1.0 0.0 3.07 24 24 A 27 LYS HA A 28 LYS H 1.0 0.0 3.02 25 25 A 28 LYS HA A 29 LEU H 1.0 0.0 3.01 26 26 A 2 CYS H A 1 TYR HBx 1.0 0.0 3.84 27 27 A 3 GLN H A 2 CYS HBy 1.0 0.0 4.14 28 28 A 3 GLN H A 2 CYS HBx 1.0 0.0 4.14 29 29 A 3 GLN H A 3 GLN HGx 1.0 0.0 4.59 30 30 A 15 CYS H A 3 GLN HGx 1.0 0.0 4.92 31 31 A 3 GLN H A 3 GLN HBx 1.0 0.0 4.06 32 32 A 3 GLN H A 3 GLN HBy 1.0 0.0 4.06 33 33 A 3 GLN H A 3 GLN HGy 1.0 0.0 3.42 34 34 A 3 GLN HA A 3 GLN HGy 1.0 0.0 4.03 35 35 A 7 TRP HE3 A 3 GLN HGx 1.0 0.0 5.43 36 36 A 7 TRP HE3 A 3 GLN HGy 1.0 0.0 5.23 37 37 A 3 GLN HE2x A 3 GLN HBy 1.0 0.0 5.21 38 38 A 3 GLN HE2x A 3 GLN HBx 1.0 0.0 5.21 39 39 A 3 GLN HGx A 3 GLN HE2x 1.0 0.0 4.09 40 40 A 3 GLN HA A 3 GLN HE2x 1.0 0.0 5.04 41 41 A 5 TRP H A 5 TRP HBx 1.0 0.0 2.85 42 41 A 5 TRP H A 5 TRP HBy 1.0 0.0 2.85 43 42 A 5 TRP HD1 A 5 TRP HBx 1.0 0.0 3.65 44 42 A 5 TRP HBy A 5 TRP HD1 1.0 0.0 3.65 45 43 A 5 TRP HE3 A 5 TRP HBx 1.0 0.0 3.28 46 43 A 5 TRP HBy A 5 TRP HE3 1.0 0.0 3.28 47 44 A 2 CYS H A 1 TYR HBy 1.0 0.0 3.84 48 45 A 6 MET H A 6 MET HGy 1.0 0.0 4.61 49 46 A 6 MET H A 6 MET HGx 1.0 0.0 4.61 50 47 A 6 MET HA A 6 MET HGx 1.0 0.0 4.07 51 48 A 6 MET HA A 6 MET HGy 1.0 0.0 4.07 52 49 A 7 TRP H A 7 TRP HBx 1.0 0.0 3.32 53 50 A 7 TRP H A 7 TRP HBy 1.0 0.0 3.86 54 51 A 3 GLN HE2x A 7 TRP HBy 1.0 0.0 4.15 55 52 A 3 GLN HE2x A 7 TRP HBx 1.0 0.0 4.83 56 53 A 7 TRP HA A 7 TRP HD1 1.0 0.0 3.48 57 54 A 7 TRP H A 7 TRP HD1 1.0 0.0 3.84 58 55 A 9 CYS H A 8 THR HB 1.0 0.0 3.58 59 56 A 8 THR H A 8 THR HG2% 1.0 0.0 3.37 60 57 A 8 THR HA A 8 THR HG2% 1.0 0.0 3.52 61 58 A 10 ASP H A 10 ASP HBx 1.0 0.0 4.00 62 58 A 10 ASP H A 10 ASP HBy 1.0 0.0 4.00 63 59 A 10 ASP HA A 10 ASP HBx 1.0 0.0 2.76 64 59 A 10 ASP HA A 10 ASP HBy 1.0 0.0 2.76 65 60 A 11 SER HA A 11 SER HBx 1.0 0.0 2.94 66 60 A 11 SER HA A 11 SER HBy 1.0 0.0 2.94 67 61 A 11 SER H A 11 SER HBx 1.0 0.0 3.31 68 61 A 11 SER H A 11 SER HBy 1.0 0.0 3.31 69 62 A 12 GLU H A 11 SER HBx 1.0 0.0 4.14 70 62 A 11 SER HBy A 12 GLU H 1.0 0.0 4.14 71 63 A 12 GLU HA A 12 GLU HGx 1.0 0.0 3.76 72 63 A 12 GLU HA A 12 GLU HGy 1.0 0.0 3.76 73 64 A 12 GLU H A 12 GLU HGx 1.0 0.0 3.92 74 64 A 12 GLU H A 12 GLU HGy 1.0 0.0 3.92 75 65 A 12 GLU H A 12 GLU HBx 1.0 0.0 4.09 76 66 A 12 GLU HBx A 13 ARG H 1.0 0.0 4.31 77 67 A 12 GLU H A 12 GLU HBy 1.0 0.0 4.09 78 68 A 13 ARG H A 12 GLU HBy 1.0 0.0 4.31 79 69 A 13 ARG HA A 13 ARG HGx 1.0 0.0 3.49 80 69 A 13 ARG HA A 13 ARG HGy 1.0 0.0 3.49 81 70 A 13 ARG HBx A 13 ARG HE 1.0 0.0 3.89 82 71 A 13 ARG HE A 13 ARG HGx 1.0 0.0 3.63 83 71 A 13 ARG HGy A 13 ARG HE 1.0 0.0 3.63 84 72 A 13 ARG HE A 13 ARG HBy 1.0 0.0 4.14 85 73 A 13 ARG H A 13 ARG HBx 1.0 0.0 3.49 86 74 A 13 ARG H A 13 ARG HGx 1.0 0.0 3.52 87 74 A 13 ARG H A 13 ARG HGy 1.0 0.0 3.52 88 75 A 13 ARG H A 13 ARG HBy 1.0 0.0 3.89 89 76 A 13 ARG H A 12 GLU HGx 1.0 0.0 4.43 90 76 A 12 GLU HGy A 13 ARG H 1.0 0.0 4.43 91 77 A 14 LYS HA A 14 LYS HGx 1.0 0.0 3.68 92 77 A 14 LYS HA A 14 LYS HGy 1.0 0.0 3.68 93 78 A 14 LYS H A 14 LYS HBx 1.0 0.0 3.89 94 79 A 14 LYS H A 14 LYS HBy 1.0 0.0 3.89 95 80 A 14 LYS H A 14 LYS HGx 1.0 0.0 3.37 96 80 A 14 LYS H A 14 LYS HGy 1.0 0.0 3.37 97 81 A 14 LYS HA A 14 LYS HEx 1.0 0.0 5.46 98 81 A 14 LYS HA A 14 LYS HEy 1.0 0.0 5.46 99 82 A 15 CYS H A 15 CYS HBy 1.0 0.0 3.67 100 83 A 15 CYS H A 15 CYS HBx 1.0 0.0 3.67 101 84 A 16 CYS H A 16 CYS HBy 1.0 0.0 3.90 102 85 A 16 CYS H A 16 CYS HBx 1.0 0.0 3.90 103 86 A 17 LYS H A 16 CYS HBy 1.0 0.0 3.98 104 87 A 17 LYS H A 16 CYS HBx 1.0 0.0 3.98 105 88 A 23 LEU H A 23 LEU HBy 1.0 0.0 4.18 106 89 A 29 LEU H A 29 LEU HDx% 1.0 0.0 4.60 107 90 A 23 LEU H A 23 LEU HDy% 1.0 0.0 4.53 108 91 A 29 LEU H A 29 LEU HDy% 1.0 0.0 4.60 109 92 A 23 LEU H A 23 LEU HG 1.0 0.0 5.50 110 93 A 17 LYS HZ% A 17 LYS HBx 1.0 0.0 5.50 111 94 A 17 LYS HZ% A 17 LYS HBy 1.0 0.0 5.50 112 95 A 17 LYS HZ% A 17 LYS HGx 1.0 0.0 4.96 113 96 A 17 LYS HZ% A 17 LYS HGy 1.0 0.0 4.96 114 97 A 17 LYS HA A 17 LYS HEx 1.0 0.0 5.38 115 97 A 17 LYS HA A 17 LYS HEy 1.0 0.0 5.38 116 98 A 19 MET HA A 19 MET HGx 1.0 0.0 3.94 117 99 A 19 MET HA A 19 MET HGy 1.0 0.0 3.83 118 100 A 19 MET HGx A 19 MET H 1.0 0.0 3.99 119 101 A 19 MET H A 19 MET HBx 1.0 0.0 3.17 120 102 A 20 VAL H A 19 MET HBy 1.0 0.0 3.33 121 103 A 21 CYS H A 21 CYS HBx 1.0 0.0 3.43 122 104 A 21 CYS H A 21 CYS HBy 1.0 0.0 3.43 123 105 A 22 ARG HE A 22 ARG HBx 1.0 0.0 4.71 124 106 A 22 ARG HE A 22 ARG HBy 1.0 0.0 4.71 125 107 A 22 ARG H A 22 ARG HGx 1.0 0.0 4.44 126 107 A 22 ARG H A 22 ARG HGy 1.0 0.0 4.44 127 108 A 22 ARG H A 22 ARG HBy 1.0 0.0 3.89 128 109 A 22 ARG H A 22 ARG HBx 1.0 0.0 3.89 129 110 A 22 ARG HA A 22 ARG HDx 1.0 0.0 4.57 130 111 A 22 ARG HA A 22 ARG HDy 1.0 0.0 4.57 131 112 A 22 ARG HA A 22 ARG HGx 1.0 0.0 3.76 132 112 A 22 ARG HA A 22 ARG HGy 1.0 0.0 3.76 133 113 A 23 LEU HA A 23 LEU HG 1.0 0.0 3.99 134 114 A 23 LEU HA A 23 LEU HDy% 1.0 0.0 4.91 135 115 A 23 LEU HA A 23 LEU HDx% 1.0 0.0 4.91 136 116 A 24 TRP H A 24 TRP HBy 1.0 0.0 4.06 137 117 A 24 TRP H A 24 TRP HBx 1.0 0.0 4.20 138 118 A 24 TRP HBx A 24 TRP HE3 1.0 0.0 3.71 139 119 A 24 TRP HBy A 24 TRP HD1 1.0 0.0 3.88 140 120 A 24 TRP HBx A 24 TRP HD1 1.0 0.0 3.88 141 121 A 24 TRP HA A 24 TRP HD1 1.0 0.0 4.46 142 122 A 24 TRP HA A 24 TRP HE3 1.0 0.0 5.13 143 123 A 25 CYS H A 25 CYS HBx 1.0 0.0 3.81 144 124 A 25 CYS H A 25 CYS HBy 1.0 0.0 3.81 145 125 A 26 LYS HGx A 26 LYS HZ% 1.0 0.0 4.75 146 126 A 26 LYS HZ% A 26 LYS HGy 1.0 0.0 5.14 147 127 A 26 LYS H A 26 LYS HGy 1.0 0.0 4.50 148 128 A 26 LYS H A 26 LYS HGx 1.0 0.0 4.75 149 129 A 26 LYS H A 26 LYS HBy 1.0 0.0 4.10 150 130 A 26 LYS H A 26 LYS HBx 1.0 0.0 4.10 151 131 A 26 LYS HA A 26 LYS HEx 1.0 0.0 5.50 152 131 A 26 LYS HA A 26 LYS HEy 1.0 0.0 5.50 153 132 A 26 LYS HA A 26 LYS HGx 1.0 0.0 4.11 154 133 A 26 LYS HA A 26 LYS HGy 1.0 0.0 4.15 155 134 A 27 LYS H A 27 LYS HBx 1.0 0.0 3.65 156 135 A 27 LYS H A 27 LYS HBy 1.0 0.0 3.65 157 136 A 27 LYS HZ% A 27 LYS HGy 1.0 0.0 5.27 158 137 A 27 LYS HZ% A 27 LYS HGx 1.0 0.0 5.27 159 138 A 27 LYS HZ% A 27 LYS HBx 1.0 0.0 4.44 160 139 A 27 LYS HZ% A 27 LYS HBy 1.0 0.0 4.44 161 140 A 28 LYS H A 28 LYS HBx 1.0 0.0 3.66 162 141 A 28 LYS H A 28 LYS HBy 1.0 0.0 3.66 163 142 A 28 LYS H A 28 LYS HGx 1.0 0.0 4.21 164 142 A 28 LYS H A 28 LYS HGy 1.0 0.0 4.21 165 143 A 28 LYS HBx A 28 LYS HZ% 1.0 0.0 5.25 166 144 A 28 LYS HBy A 28 LYS HZ% 1.0 0.0 5.25 167 145 A 28 LYS HZ% A 28 LYS HGx 1.0 0.0 5.50 168 145 A 28 LYS HGy A 28 LYS HZ% 1.0 0.0 5.50 169 146 A 28 LYS HA A 28 LYS HEx 1.0 0.0 5.50 170 146 A 28 LYS HA A 28 LYS HEy 1.0 0.0 5.50 171 147 A 29 LEU HA A 29 LEU HDx% 1.0 0.0 4.98 172 148 A 29 LEU HA A 29 LEU HDy% 1.0 0.0 4.98 173 149 A 23 LEU H A 22 ARG HGx 1.0 0.0 3.34 174 149 A 23 LEU H A 22 ARG HGy 1.0 0.0 3.34 175 150 A 29 LEU H A 29 LEU HBx 1.0 0.0 3.60 176 150 A 29 LEU H A 29 LEU HBy 1.0 0.0 3.60 177 151 A 4 LYS HA A 4 LYS HGx 1.0 0.0 4.06 178 152 A 4 LYS HA A 4 LYS HEx 1.0 0.0 5.50 179 152 A 4 LYS HA A 4 LYS HEy 1.0 0.0 5.50 180 153 A 5 TRP H A 4 LYS HA 1.0 0.0 3.29 181 154 A 19 MET HA A 28 LYS H 1.0 0.0 3.96 182 155 A 25 CYS HA A 22 ARG H 1.0 0.0 4.34 183 156 A 8 THR HA A 25 CYS H 1.0 0.0 4.21 184 157 A 5 TRP HA A 7 TRP H 1.0 0.0 4.37 185 158 A 5 TRP HA A 25 CYS H 1.0 0.0 4.83 186 159 A 26 LYS H A 27 LYS HA 1.0 0.0 5.16 187 160 A 20 VAL HA A 26 LYS H 1.0 0.0 5.29 188 161 A 26 LYS H A 25 CYS HBy 1.0 0.0 4.79 189 162 A 26 LYS H A 19 MET HGy 1.0 0.0 4.65 190 163 A 26 LYS H A 19 MET HBy 1.0 0.0 4.21 191 164 A 20 VAL H A 26 LYS HGx 1.0 0.0 5.50 192 165 A 20 VAL H A 26 LYS HGy 1.0 0.0 4.75 193 166 A 18 GLY H A 17 LYS HBy 1.0 0.0 4.65 194 167 A 18 GLY H A 17 LYS HBx 1.0 0.0 4.65 195 168 A 21 CYS H A 20 VAL HB 1.0 0.0 4.35 196 169 A 25 CYS H A 24 TRP HBy 1.0 0.0 3.52 197 170 A 25 CYS H A 24 TRP HBx 1.0 0.0 4.51 198 171 A 10 ASP H A 9 CYS HBy 1.0 0.0 4.43 199 172 A 10 ASP H A 9 CYS HBx 1.0 0.0 3.84 200 173 A 8 THR H A 7 TRP HBy 1.0 0.0 3.52 201 174 A 8 THR H A 7 TRP HBx 1.0 0.0 4.21 202 175 A 15 CYS H A 9 CYS HBy 1.0 0.0 4.27 203 176 A 15 CYS H A 9 CYS HBx 1.0 0.0 4.71 204 177 A 6 MET H A 5 TRP HBx 1.0 0.0 4.06 205 177 A 6 MET H A 5 TRP HBy 1.0 0.0 4.06 206 178 A 20 VAL H A 19 MET HBx 1.0 0.0 4.19 207 179 A 20 VAL H A 19 MET HGy 1.0 0.0 4.49 208 180 A 26 LYS HGx A 24 TRP HE1 1.0 0.0 4.78 209 181 A 24 TRP HE1 A 26 LYS HEx 1.0 0.0 5.16 210 181 A 26 LYS HEy A 24 TRP HE1 1.0 0.0 5.16 211 182 A 7 TRP HA A 7 TRP HE1 1.0 0.0 5.35 212 183 A 20 VAL H A 26 LYS H 1.0 0.0 3.84 213 184 A 25 CYS H A 26 LYS H 1.0 0.0 4.93 214 185 A 26 LYS H A 27 LYS H 1.0 0.0 4.87 215 186 A 26 LYS H A 22 ARG H 1.0 0.0 5.31 216 187 A 6 MET H A 5 TRP HD1 1.0 0.0 3.69 217 188 A 14 LYS H A 15 CYS H 1.0 0.0 4.62 218 189 A 6 MET H A 7 TRP H 1.0 0.0 3.69 219 190 A 7 TRP HE3 A 3 GLN HE2y 1.0 0.0 4.48 220 191 A 18 GLY H A 19 MET H 1.0 0.0 3.47 221 192 A 25 CYS H A 24 TRP HD1 1.0 0.0 4.58 222 193 A 13 ARG H A 13 ARG HE 1.0 0.0 4.57 223 194 A 2 CYS H A 1 TYR HD% 1.0 0.0 4.34 224 195 A 29 LEU H A 30 TRP H 1.0 0.0 3.86 225 196 A 24 TRP H A 24 TRP HE3 1.0 0.0 3.93 226 197 A 10 ASP H A 13 ARG H 1.0 0.0 3.64 227 198 A 27 LYS H A 28 LYS H 1.0 0.0 4.71 228 199 A 11 SER H A 12 GLU H 1.0 0.0 3.54 229 200 A 5 TRP H A 6 MET H 1.0 0.0 5.02 230 201 A 20 VAL H A 19 MET H 1.0 0.0 4.74 231 202 A 18 GLY H A 17 LYS H 1.0 0.0 4.82 232 203 A 3 GLN H A 2 CYS H 1.0 0.0 4.58 233 204 A 7 TRP HZ3 A 4 LYS HGy 1.0 0.0 5.50 234 205 A 4 LYS HGy A 7 TRP HH2 1.0 0.0 5.50 235 206 A 4 LYS HGy A 7 TRP HZ2 1.0 0.0 5.50 236 207 A 7 TRP HE3 A 4 LYS HGy 1.0 0.0 5.50 237 208 A 5 TRP H A 4 LYS HGy 1.0 0.0 5.37 238 209 A 5 TRP H A 4 LYS HGx 1.0 0.0 4.65 239 210 A 9 CYS H A 8 THR HG2% 1.0 0.0 3.97 240 211 A 5 TRP H A 4 LYS HBx 1.0 0.0 3.11 241 212 A 5 TRP H A 4 LYS HBy 1.0 0.0 3.73 242 213 A 7 TRP HE3 A 4 LYS HBy 1.0 0.0 5.22 243 214 A 7 TRP HZ2 A 4 LYS HBy 1.0 0.0 5.50 244 215 A 7 TRP HD1 A 4 LYS HBy 1.0 0.0 5.29 245 216 A 29 LEU H A 28 LYS HGx 1.0 0.0 4.59 246 216 A 29 LEU H A 28 LYS HGy 1.0 0.0 4.59 247 217 A 30 TRP H A 28 LYS HGx 1.0 0.0 4.50 248 217 A 28 LYS HGy A 30 TRP H 1.0 0.0 4.50 249 218 A 7 TRP HE3 A 7 TRP HBy 1.0 0.0 3.65 250 219 A 7 TRP HE3 A 7 TRP HBx 1.0 0.0 3.94 251 220 A 17 LYS HA A 19 MET H 1.0 0.0 4.04 252 221 A 5 TRP HD1 A 6 MET HA 1.0 0.0 5.22 253 222 A 1 TYR HD% A 1 TYR HA 1.0 0.0 4.03 254 223 A 8 THR HA A 24 TRP HD1 1.0 0.0 4.99 255 224 A 27 LYS HA A 27 LYS HZ% 1.0 0.0 5.10 256 225 A 9 CYS H A 24 TRP HA 1.0 0.0 3.72 257 226 A 8 THR HA A 24 TRP HA 1.0 0.0 3.61 258 227 A 8 THR HG2% A 24 TRP HD1 1.0 0.0 4.50 259 228 A 7 TRP H A 6 MET HGx 1.0 0.0 4.84 260 229 A 7 TRP H A 6 MET HGy 1.0 0.0 4.84 261 230 A 7 TRP H A 6 MET HBx 1.0 0.0 5.50 262 231 A 7 TRP H A 6 MET HBy 1.0 0.0 5.50 263 232 A 10 ASP H A 13 ARG HBx 1.0 0.0 3.62 264 233 A 10 ASP H A 13 ARG HGx 1.0 0.0 4.67 265 233 A 10 ASP H A 13 ARG HGy 1.0 0.0 4.67 266 234 A 10 ASP H A 13 ARG HBy 1.0 0.0 4.15 267 235 A 25 CYS H A 8 THR HG2% 1.0 0.0 4.81 268 236 A 9 CYS HA A 13 ARG H 1.0 0.0 5.46 269 237 A 11 SER H A 10 ASP HBx 1.0 0.0 2.81 270 237 A 11 SER H A 10 ASP HBy 1.0 0.0 2.81 271 238 A 22 ARG H A 21 CYS HBx 1.0 0.0 4.45 272 239 A 22 ARG H A 21 CYS HBy 1.0 0.0 4.45 273 240 A 12 GLU H A 10 ASP HBx 1.0 0.0 3.71 274 240 A 10 ASP HBy A 12 GLU H 1.0 0.0 3.71 275 241 A 13 ARG H A 10 ASP HBx 1.0 0.0 4.16 276 241 A 10 ASP HBy A 13 ARG H 1.0 0.0 4.16 277 242 A 14 LYS H A 13 ARG HBx 1.0 0.0 4.59 278 243 A 14 LYS H A 13 ARG HGx 1.0 0.0 4.52 279 243 A 14 LYS H A 13 ARG HGy 1.0 0.0 4.52 280 244 A 14 LYS H A 13 ARG HBy 1.0 0.0 3.84 281 245 A 15 CYS H A 14 LYS HGx 1.0 0.0 4.23 282 245 A 15 CYS H A 14 LYS HGy 1.0 0.0 4.23 283 246 A 15 CYS H A 14 LYS HBy 1.0 0.0 4.30 284 247 A 15 CYS H A 14 LYS HBx 1.0 0.0 4.30 285 248 A 7 TRP HE1 A 4 LYS HBy 1.0 0.0 5.36 286 249 A 7 TRP H A 4 LYS HBy 1.0 0.0 5.50 287 250 A 23 LEU H A 23 LEU HBx 1.0 0.0 4.18 288 251 A 23 LEU H A 23 LEU HDx% 1.0 0.0 4.53 289 252 A 27 LYS H A 26 LYS HGy 1.0 0.0 4.56 290 253 A 26 LYS H A 25 CYS HBx 1.0 0.0 4.79 291 254 A 27 LYS H A 26 LYS HGx 1.0 0.0 3.44 292 255 A 27 LYS H A 26 LYS HBy 1.0 0.0 4.50 293 256 A 27 LYS H A 26 LYS HBx 1.0 0.0 4.50 294 257 A 27 LYS H A 19 MET HGy 1.0 0.0 4.79 295 258 A 28 LYS H A 27 LYS HBy 1.0 0.0 3.88 296 259 A 28 LYS H A 27 LYS HBx 1.0 0.0 3.88 297 260 A 30 TRP H A 29 LEU HBx 1.0 0.0 4.06 298 260 A 29 LEU HBy A 30 TRP H 1.0 0.0 4.06 299 261 A 30 TRP H A 29 LEU HDy% 1.0 0.0 5.11 300 262 A 30 TRP H A 29 LEU HDx% 1.0 0.0 5.11 301 263 A 3 GLN HE2y A 3 GLN HBy 1.0 0.0 4.54 302 264 A 3 GLN HE2y A 3 GLN HBx 1.0 0.0 4.54 303 265 A 3 GLN HGx A 3 GLN HE2y 1.0 0.0 3.50 304 266 A 9 CYS HA A 3 GLN HE2y 1.0 0.0 4.93 305 267 A 3 GLN HA A 3 GLN HE2y 1.0 0.0 4.90 306 268 A 7 TRP HBx A 3 GLN HE2y 1.0 0.0 4.54 307 269 A 7 TRP HBy A 3 GLN HE2y 1.0 0.0 3.98 308 270 A 3 GLN HE2y A 13 ARG HDx 1.0 0.0 5.30 309 271 A 9 CYS HBy A 3 GLN HE2y 1.0 0.0 5.50 310 272 A 3 GLN HE2y A 13 ARG HDy 1.0 0.0 5.30 311 273 A 13 ARG HBx A 3 GLN HE2y 1.0 0.0 5.21 312 274 A 3 GLN HE2y A 13 ARG HGx 1.0 0.0 5.12 313 274 A 13 ARG HGy A 3 GLN HE2y 1.0 0.0 5.12 314 275 A 13 ARG HBy A 3 GLN HE2y 1.0 0.0 4.49 315 276 A 10 ASP H A 11 SER H 1.0 0.0 5.17 316 277 A 8 THR H A 3 GLN HE2y 1.0 0.0 5.23 317 278 A 5 TRP HA A 5 TRP HE3 1.0 0.0 4.87 318 279 A 1 TYR HA A 1 TYR HE% 1.0 0.0 5.50 319 280 A 7 TRP HE3 A 7 TRP HA 1.0 0.0 5.30 320 281 A 4 LYS H A 7 TRP HBx 1.0 0.0 4.44 321 282 A 23 LEU HA A 22 ARG HA 1.0 0.0 4.48 322 283 A 3 GLN HA A 7 TRP HBx 1.0 0.0 4.85 323 284 A 3 GLN HA A 7 TRP HBy 1.0 0.0 4.78 324 285 A 14 LYS HA A 9 CYS HBx 1.0 0.0 4.61 325 286 A 14 LYS HA A 9 CYS HBy 1.0 0.0 4.92 326 287 A 15 CYS HA A 3 GLN HBx 1.0 0.0 3.80 327 288 A 15 CYS HA A 3 GLN HBy 1.0 0.0 3.80 328 289 A 9 CYS HA A 3 GLN HGx 1.0 0.0 4.32 329 290 A 4 LYS H A 3 GLN HBx 1.0 0.0 4.73 330 291 A 4 LYS H A 3 GLN HBy 1.0 0.0 4.73 331 292 A 9 CYS HA A 13 ARG HBx 1.0 0.0 4.11 332 293 A 9 CYS HA A 13 ARG HGx 1.0 0.0 5.06 333 293 A 9 CYS HA A 13 ARG HGy 1.0 0.0 5.06 334 294 A 9 CYS HA A 13 ARG HBy 1.0 0.0 4.35 335 295 A 19 MET HA A 27 LYS HA 1.0 0.0 4.43 336 296 A 15 CYS HA A 3 GLN HGy 1.0 0.0 4.47 337 297 A 27 LYS HA A 19 MET HGx 1.0 0.0 4.23 338 298 A 27 LYS HA A 19 MET HGy 1.0 0.0 3.43 339 299 A 27 LYS HA A 19 MET HBy 1.0 0.0 4.31 340 300 A 4 LYS H A 4 LYS HBy 1.0 0.0 4.01 341 301 A 4 LYS H A 4 LYS HGy 1.0 0.0 4.12 342 302 A 4 LYS H A 4 LYS HGx 1.0 0.0 4.64 343 303 A 11 SER HBx A 12 GLU HGx 1.0 0.0 5.04 344 303 A 12 GLU HGy A 11 SER HBx 1.0 0.0 5.04 345 303 A 11 SER HBy A 12 GLU HGy 1.0 0.0 5.04 346 303 A 11 SER HBy A 12 GLU HGx 1.0 0.0 5.04 347 304 A 15 CYS HA A 3 GLN HGx 1.0 0.0 4.82 348 305 A 3 GLN HA A 4 LYS HGy 1.0 0.0 5.43 349 306 A 2 CYS H A 1 TYR HBy 1.0 0.0 3.33 350 306 A 2 CYS H A 1 TYR HBx 1.0 0.0 3.33 351 307 A 2 CYS H A 2 CYS HBy 1.0 0.0 3.44 352 307 A 2 CYS H A 2 CYS HBx 1.0 0.0 3.44 353 308 A 3 GLN H A 2 CYS HBy 1.0 0.0 3.27 354 308 A 3 GLN H A 2 CYS HBx 1.0 0.0 3.27 355 309 A 3 GLN H A 3 GLN HBx 1.0 0.0 3.43 356 309 A 3 GLN H A 3 GLN HBy 1.0 0.0 3.43 357 310 A 3 GLN HE2y A 3 GLN HBx 1.0 0.0 3.78 358 310 A 3 GLN HE2y A 3 GLN HBy 1.0 0.0 3.78 359 311 A 3 GLN HE2x A 3 GLN HBx 1.0 0.0 4.58 360 311 A 3 GLN HE2x A 3 GLN HBy 1.0 0.0 4.58 361 312 A 4 LYS H A 3 GLN HBx 1.0 0.0 4.15 362 312 A 4 LYS H A 3 GLN HBy 1.0 0.0 4.15 363 313 A 7 TRP HE3 A 3 GLN HBx 1.0 0.0 4.75 364 313 A 7 TRP HE3 A 3 GLN HBy 1.0 0.0 4.75 365 314 A 15 CYS HA A 3 GLN HBx 1.0 0.0 3.22 366 314 A 15 CYS HA A 3 GLN HBy 1.0 0.0 3.22 367 315 A 16 CYS H A 3 GLN HBx 1.0 0.0 3.54 368 315 A 16 CYS H A 3 GLN HBy 1.0 0.0 3.54 369 316 A 3 GLN HE2y A 13 ARG HDy 1.0 0.0 4.48 370 316 A 3 GLN HE2y A 13 ARG HDx 1.0 0.0 4.48 371 317 A 5 TRP HD1 A 6 MET HBx 1.0 0.0 4.48 372 317 A 5 TRP HD1 A 6 MET HBy 1.0 0.0 4.48 373 318 A 5 TRP HE1 A 6 MET HBx 1.0 0.0 4.91 374 318 A 6 MET HBy A 5 TRP HE1 1.0 0.0 4.91 375 319 A 5 TRP HZ2 A 6 MET HBx 1.0 0.0 4.85 376 319 A 6 MET HBy A 5 TRP HZ2 1.0 0.0 4.85 377 320 A 6 MET HA A 6 MET HGy 1.0 0.0 3.51 378 320 A 6 MET HA A 6 MET HGx 1.0 0.0 3.51 379 321 A 13 ARG HA A 13 ARG HDy 1.0 0.0 4.43 380 321 A 13 ARG HA A 13 ARG HDx 1.0 0.0 4.43 381 322 A 14 LYS H A 14 LYS HBy 1.0 0.0 3.13 382 322 A 14 LYS H A 14 LYS HBx 1.0 0.0 3.13 383 323 A 15 CYS H A 14 LYS HBy 1.0 0.0 3.45 384 323 A 15 CYS H A 14 LYS HBx 1.0 0.0 3.45 385 324 A 15 CYS H A 15 CYS HBy 1.0 0.0 3.12 386 324 A 15 CYS H A 15 CYS HBx 1.0 0.0 3.12 387 325 A 16 CYS H A 15 CYS HBy 1.0 0.0 3.48 388 325 A 16 CYS H A 15 CYS HBx 1.0 0.0 3.48 389 326 A 16 CYS H A 16 CYS HBy 1.0 0.0 3.20 390 326 A 16 CYS H A 16 CYS HBx 1.0 0.0 3.20 391 327 A 17 LYS H A 16 CYS HBy 1.0 0.0 3.14 392 327 A 17 LYS H A 16 CYS HBx 1.0 0.0 3.14 393 328 A 17 LYS H A 17 LYS HBy 1.0 0.0 3.14 394 328 A 17 LYS H A 17 LYS HBx 1.0 0.0 3.14 395 329 A 17 LYS H A 17 LYS HGy 1.0 0.0 5.17 396 329 A 17 LYS H A 17 LYS HGx 1.0 0.0 5.17 397 330 A 17 LYS HZ% A 17 LYS HBy 1.0 0.0 4.74 398 330 A 17 LYS HZ% A 17 LYS HBx 1.0 0.0 4.74 399 331 A 18 GLY H A 17 LYS HBy 1.0 0.0 3.98 400 331 A 18 GLY H A 17 LYS HBx 1.0 0.0 3.98 401 332 A 17 LYS HZ% A 17 LYS HGy 1.0 0.0 4.36 402 332 A 17 LYS HZ% A 17 LYS HGx 1.0 0.0 4.36 403 333 A 18 GLY H A 17 LYS HGy 1.0 0.0 4.04 404 333 A 18 GLY H A 17 LYS HGx 1.0 0.0 4.04 405 334 A 19 MET HA A 20 VAL HG11 1.0 0.0 4.78 406 334 A 19 MET HA A 20 VAL HGy% 1.0 0.0 4.78 407 335 A 20 VAL H A 20 VAL HG11 1.0 0.0 3.42 408 335 A 20 VAL H A 20 VAL HGy% 1.0 0.0 3.42 409 336 A 20 VAL H A 26 LYS HBx 1.0 0.0 4.48 410 336 A 20 VAL H A 26 LYS HBy 1.0 0.0 4.48 411 337 A 21 CYS H A 20 VAL HG11 1.0 0.0 3.78 412 337 A 21 CYS H A 20 VAL HGy% 1.0 0.0 3.78 413 338 A 21 CYS HA A 20 VAL HG11 1.0 0.0 4.66 414 338 A 20 VAL HGy% A 21 CYS HA 1.0 0.0 4.66 415 339 A 22 ARG H A 20 VAL HG11 1.0 0.0 4.61 416 339 A 22 ARG H A 20 VAL HGy% 1.0 0.0 4.61 417 340 A 26 LYS H A 20 VAL HG11 1.0 0.0 4.38 418 340 A 26 LYS H A 20 VAL HGy% 1.0 0.0 4.38 419 341 A 21 CYS H A 21 CYS HBy 1.0 0.0 2.99 420 341 A 21 CYS H A 21 CYS HBx 1.0 0.0 2.99 421 342 A 22 ARG H A 22 ARG HBy 1.0 0.0 3.32 422 342 A 22 ARG H A 22 ARG HBx 1.0 0.0 3.32 423 343 A 22 ARG HA A 22 ARG HDy 1.0 0.0 3.80 424 343 A 22 ARG HA A 22 ARG HDx 1.0 0.0 3.80 425 344 A 22 ARG HE A 22 ARG HBy 1.0 0.0 3.96 426 344 A 22 ARG HE A 22 ARG HBx 1.0 0.0 3.96 427 345 A 23 LEU H A 22 ARG HBy 1.0 0.0 4.22 428 345 A 23 LEU H A 22 ARG HBx 1.0 0.0 4.22 429 346 A 23 LEU H A 23 LEU HBy 1.0 0.0 3.39 430 346 A 23 LEU H A 23 LEU HBx 1.0 0.0 3.39 431 347 A 23 LEU H A 23 LEU HDy% 1.0 0.0 3.89 432 347 A 23 LEU H A 23 LEU HDx% 1.0 0.0 3.89 433 348 A 23 LEU HA A 23 LEU HDy% 1.0 0.0 3.45 434 348 A 23 LEU HA A 23 LEU HDx% 1.0 0.0 3.45 435 349 A 24 TRP HE3 A 23 LEU HBy 1.0 0.0 4.03 436 349 A 24 TRP HE3 A 23 LEU HBx 1.0 0.0 4.03 437 350 A 24 TRP HZ3 A 23 LEU HBy 1.0 0.0 4.72 438 350 A 23 LEU HBx A 24 TRP HZ3 1.0 0.0 4.72 439 351 A 24 TRP H A 23 LEU HDy% 1.0 0.0 4.99 440 351 A 24 TRP H A 23 LEU HDx% 1.0 0.0 4.99 441 352 A 24 TRP HE3 A 23 LEU HDy% 1.0 0.0 4.41 442 352 A 24 TRP HE3 A 23 LEU HDx% 1.0 0.0 4.41 443 353 A 24 TRP HZ3 A 23 LEU HDy% 1.0 0.0 3.98 444 353 A 23 LEU HDx% A 24 TRP HZ3 1.0 0.0 3.98 445 354 A 24 TRP HE1 A 26 LYS HBx 1.0 0.0 4.88 446 354 A 24 TRP HE1 A 26 LYS HBy 1.0 0.0 4.88 447 355 A 25 CYS H A 25 CYS HBy 1.0 0.0 3.11 448 355 A 25 CYS H A 25 CYS HBx 1.0 0.0 3.11 449 356 A 26 LYS H A 25 CYS HBy 1.0 0.0 4.02 450 356 A 26 LYS H A 25 CYS HBx 1.0 0.0 4.02 451 357 A 26 LYS H A 26 LYS HBx 1.0 0.0 3.33 452 357 A 26 LYS H A 26 LYS HBy 1.0 0.0 3.33 453 358 A 26 LYS HZ% A 26 LYS HBx 1.0 0.0 4.52 454 358 A 26 LYS HZ% A 26 LYS HBy 1.0 0.0 4.52 455 359 A 27 LYS H A 26 LYS HBx 1.0 0.0 3.90 456 359 A 27 LYS H A 26 LYS HBy 1.0 0.0 3.90 457 360 A 27 LYS H A 27 LYS HBy 1.0 0.0 3.14 458 360 A 27 LYS H A 27 LYS HBx 1.0 0.0 3.14 459 361 A 27 LYS H A 27 LYS HGy 1.0 0.0 3.57 460 361 A 27 LYS H A 27 LYS HGx 1.0 0.0 3.57 461 362 A 27 LYS HA A 27 LYS HGy 1.0 0.0 3.61 462 362 A 27 LYS HA A 27 LYS HGx 1.0 0.0 3.61 463 363 A 28 LYS H A 27 LYS HGy 1.0 0.0 4.06 464 363 A 28 LYS H A 27 LYS HGx 1.0 0.0 4.06 465 364 A 29 LEU H A 29 LEU HDy% 1.0 0.0 4.00 466 364 A 29 LEU H A 29 LEU HDx% 1.0 0.0 4.00 467 365 A 29 LEU HA A 29 LEU HDy% 1.0 0.0 3.68 468 365 A 29 LEU HA A 29 LEU HDx% 1.0 0.0 3.68 469 366 A 30 TRP H A 29 LEU HDy% 1.0 0.0 4.50 470 366 A 30 TRP H A 29 LEU HDx% 1.0 0.0 4.50 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 7 TRP H A 4 LYS O 1.0 0.0 2.3 2 2 A 4 LYS O A 7 TRP N 1.0 0.0 3.3 3 3 A 26 LYS H A 20 VAL O 1.0 0.0 2.3 4 4 A 20 VAL O A 26 LYS N 1.0 0.0 3.3 5 5 A 20 VAL H A 26 LYS O 1.0 0.0 2.3 6 6 A 26 LYS O A 20 VAL N 1.0 0.0 3.3 7 7 A 9 CYS H A 22 ARG O 1.0 0.0 2.3 8 8 A 22 ARG O A 9 CYS N 1.0 0.0 3.3 9 9 A 19 MET H A 16 CYS O 1.0 0.0 2.3 10 10 A 16 CYS O A 19 MET N 1.0 0.0 3.3 stop_ save_ save_CNS/XPLOR_dihedral_3 _nef_dihedral_restraint_list.sf_category nef_dihedral_restraint_list _nef_dihedral_restraint_list.sf_framecode CNS/XPLOR_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 1 TYR C A 2 CYS N A 2 CYS CA A 2 CYS C 1.0 -170.5 -75.7 PHI 2 2 A 2 CYS N A 2 CYS CA A 2 CYS C A 3 GLN N 1.0 121.1 186.7 PSI 3 3 A 2 CYS C A 3 GLN N A 3 GLN CA A 3 GLN C 1.0 -128.4 -84.4 PHI 4 4 A 3 GLN C A 4 LYS N A 4 LYS CA A 4 LYS C 1.0 -94.2 -44.2 PHI 5 5 A 4 LYS N A 4 LYS CA A 4 LYS C A 5 TRP N 1.0 114.3 176.5 PSI 6 6 A 5 TRP C A 6 MET N A 6 MET CA A 6 MET C 1.0 -97.0 -37.0 PHI 7 7 A 6 MET N A 6 MET CA A 6 MET C A 7 TRP N 1.0 -51.8 8.2 PSI 8 8 A 7 TRP N A 7 TRP CA A 7 TRP CB A 7 TRP CG 1.0 -90.0 -30.0 CHI1 9 9 A 8 THR C A 9 CYS N A 9 CYS CA A 9 CYS C 1.0 -160.6 -120.6 PHI 10 10 A 9 CYS N A 9 CYS CA A 9 CYS C A 10 ASP N 1.0 141.3 181.3 PSI 11 11 A 9 CYS N A 9 CYS CA A 9 CYS CB A 9 CYS SG 1.0 30.0 90.0 CHI1 12 12 A 10 ASP C A 11 SER N A 11 SER CA A 11 SER C 1.0 -82.8 -42.8 PHI 13 13 A 11 SER N A 11 SER CA A 11 SER C A 12 GLU N 1.0 -44.7 -4.7 PSI 14 14 A 12 GLU C A 13 ARG N A 13 ARG CA A 13 ARG C 1.0 -98.5 -52.5 PHI 15 15 A 13 ARG N A 13 ARG CA A 13 ARG C A 14 LYS N 1.0 112.3 159.9 PSI 16 16 A 13 ARG C A 14 LYS N A 14 LYS CA A 14 LYS C 1.0 -104.8 -57.6 PHI 17 17 A 14 LYS N A 14 LYS CA A 14 LYS C A 15 CYS N 1.0 108.7 166.9 PSI 18 18 A 14 LYS C A 15 CYS N A 15 CYS CA A 15 CYS C 1.0 -93.9 -53.9 PHI 19 19 A 15 CYS N A 15 CYS CA A 15 CYS C A 16 CYS N 1.0 121.0 164.0 PSI 20 20 A 16 CYS C A 17 LYS N A 17 LYS CA A 17 LYS C 1.0 -77.9 -37.9 PHI 21 21 A 17 LYS N A 17 LYS CA A 17 LYS C A 18 GLY N 1.0 113.5 153.5 PSI 22 22 A 17 LYS C A 18 GLY N A 18 GLY CA A 18 GLY C 1.0 72.0 112.0 PHI 23 23 A 18 GLY N A 18 GLY CA A 18 GLY C A 19 MET N 1.0 -21.3 18.7 PSI 24 24 A 18 GLY C A 19 MET N A 19 MET CA A 19 MET C 1.0 -144.3 -104.3 PHI 25 25 A 19 MET C A 20 VAL N A 20 VAL CA A 20 VAL C 1.0 -147.3 -107.3 PHI 26 26 A 20 VAL N A 20 VAL CA A 20 VAL C A 21 CYS N 1.0 119.6 172.0 PSI 27 27 A 20 VAL C A 21 CYS N A 21 CYS CA A 21 CYS C 1.0 -90.7 -50.7 PHI 28 28 A 21 CYS N A 21 CYS CA A 21 CYS C A 22 ARG N 1.0 106.0 166.0 PSI 29 29 A 21 CYS N A 21 CYS CA A 21 CYS CB A 21 CYS SG 1.0 150.0 210.0 CHI1 30 30 A 22 ARG C A 23 LEU N A 23 LEU CA A 23 LEU C 1.0 -81.9 -41.9 PHI 31 31 A 23 LEU N A 23 LEU CA A 23 LEU C A 24 TRP N 1.0 -58.3 -18.3 PSI 32 32 A 24 TRP C A 25 CYS N A 25 CYS CA A 25 CYS C 1.0 -92.9 -52.9 PHI 33 33 A 25 CYS N A 25 CYS CA A 25 CYS C A 26 LYS N 1.0 113.4 161.4 PSI 34 34 A 25 CYS N A 25 CYS CA A 25 CYS CB A 25 CYS SG 1.0 -90.0 -30.0 CHI1 35 35 A 25 CYS C A 26 LYS N A 26 LYS CA A 26 LYS C 1.0 -164.3 -83.3 PHI 36 36 A 26 LYS N A 26 LYS CA A 26 LYS C A 27 LYS N 1.0 118.5 181.9 PSI 37 37 A 26 LYS C A 27 LYS N A 27 LYS CA A 27 LYS C 1.0 -96.2 -36.2 PHI 38 38 A 27 LYS N A 27 LYS CA A 27 LYS C A 28 LYS N 1.0 112.5 172.5 PSI stop_ save_