data_nef_c30324_5wow 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 30323 PDB 5WOW 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 4 CYS SG 1 21 CYS SG 1 11 CYS SG 1 23 CYS SG 1 17 CYS SG 1 29 CYS SG 1 39 ALA C 1 1 GLY 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 GLY cyclic -H2 false 2 A 2 GLY middle . false 3 A 3 VAL middle . . 4 A 4 CYS middle -HG . 5 A 5 PRO middle . false 6 A 6 LYS middle . . 7 A 7 ILE middle . . 8 A 8 LEU middle . . 9 A 9 GLN middle . . 10 A 10 ARG middle . . 11 A 11 CYS middle -HG . 12 A 12 ARG middle . . 13 A 13 ARG middle . . 14 A 14 ASP middle . . 15 A 15 SER middle . . 16 A 16 ASP middle . . 17 A 17 CYS middle -HG . 18 A 18 PRO middle . false 19 A 19 GLY middle . false 20 A 20 ALA middle . . 21 A 21 CYS middle -HG . 22 A 22 ILE middle . . 23 A 23 CYS middle -HG . 24 A 24 ARG middle . . 25 A 25 GLY middle . false 26 A 26 ASN middle . . 27 A 27 GLY middle . false 28 A 28 TYR middle . . 29 A 29 CYS middle -HG . 30 A 30 GLY middle . false 31 A 31 TYR middle . . 32 A 32 PRO middle . false 33 A 33 TYR middle . . 34 A 34 ASP middle . . 35 A 35 VAL middle . . 36 A 36 PRO middle . false 37 A 37 ASP middle . . 38 A 38 TYR middle . . 39 A 39 ALA cyclic -OXT . 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 GLY H1 H 1 7.619 0.000 A 1 GLY HAy H 1 3.889 0.000 A 1 GLY HAx H 1 3.886 0.000 A 1 GLY CA C 13 48.006 0.000 A 1 GLY N N 15 106.907 0.000 A 2 GLY H H 1 8.051 0.001 A 2 GLY HAy H 1 3.991 0.000 A 2 GLY HAx H 1 3.988 0.001 A 2 GLY CA C 13 47.589 0.000 A 2 GLY N N 15 108.131 0.000 A 3 VAL H H 1 8.202 0.003 A 3 VAL HA H 1 4.217 0.002 A 3 VAL HB H 1 2.045 0.007 A 3 VAL HGx% H 1 0.937 0.002 A 3 VAL HGy% H 1 0.886 0.007 A 3 VAL CA C 13 65.055 0.000 A 3 VAL CB C 13 35.949 0.000 A 3 VAL CGy C 13 24.018 0.000 A 3 VAL CGx C 13 23.769 0.000 A 3 VAL N N 15 118.191 0.000 A 4 CYS H H 1 7.998 0.001 A 4 CYS HA H 1 5.045 0.011 A 4 CYS HBy H 1 2.282 0.004 A 4 CYS HBx H 1 2.230 0.007 A 4 CYS CA C 13 55.288 0.000 A 4 CYS CB C 13 42.173 0.003 A 4 CYS N N 15 122.576 0.000 A 5 PRO HA H 1 4.401 0.005 A 5 PRO HBx H 1 1.932 0.005 A 5 PRO HBy H 1 2.295 0.004 A 5 PRO HDx H 1 3.710 0.001 A 5 PRO HDy H 1 3.755 0.000 A 5 PRO HGx H 1 1.956 0.010 A 5 PRO HGy H 1 2.011 0.006 A 5 PRO CA C 13 65.842 0.000 A 5 PRO CB C 13 35.036 0.002 A 5 PRO CD C 13 53.641 0.000 A 5 PRO CG C 13 30.186 0.002 A 6 LYS H H 1 8.062 0.002 A 6 LYS HA H 1 4.322 0.008 A 6 LYS HBx H 1 1.717 0.002 A 6 LYS HBy H 1 1.874 0.001 A 6 LYS HDy H 1 1.620 0.003 A 6 LYS HEy H 1 3.334 0.002 A 6 LYS HGx H 1 1.401 0.000 A 6 LYS HGy H 1 1.464 0.000 A 6 LYS CA C 13 58.981 0.000 A 6 LYS CB C 13 34.384 0.000 A 6 LYS CD C 13 32.858 0.000 A 6 LYS CE C 13 56.322 0.000 A 6 LYS CG C 13 27.763 0.000 A 6 LYS N N 15 121.226 0.000 A 7 ILE H H 1 7.565 0.001 A 7 ILE HA H 1 4.263 0.001 A 7 ILE HB H 1 1.850 0.000 A 7 ILE HD1% H 1 0.851 0.000 A 7 ILE HG1y H 1 1.367 0.002 A 7 ILE HG1x H 1 1.128 0.001 A 7 ILE HG2% H 1 0.863 0.001 A 7 ILE CA C 13 62.943 0.000 A 7 ILE CB C 13 42.477 0.000 A 7 ILE CD1 C 13 16.142 0.000 A 7 ILE CG1 C 13 29.578 0.006 A 7 ILE CG2 C 13 20.206 0.000 A 7 ILE N N 15 120.362 0.000 A 8 LEU H H 1 8.468 0.002 A 8 LEU HA H 1 4.353 0.003 A 8 LEU HBy H 1 1.575 0.003 A 8 LEU HDx% H 1 0.708 0.007 A 8 LEU HDy% H 1 0.735 0.003 A 8 LEU HG H 1 1.507 0.006 A 8 LEU CA C 13 57.597 0.000 A 8 LEU CB C 13 44.052 0.000 A 8 LEU CDx C 13 26.203 0.000 A 8 LEU CDy C 13 27.397 0.000 A 8 LEU CG C 13 29.719 0.000 A 8 LEU N N 15 125.764 0.000 A 9 GLN H H 1 8.692 0.001 A 9 GLN HA H 1 4.571 0.001 A 9 GLN HBy H 1 1.978 0.005 A 9 GLN HBx H 1 1.776 0.004 A 9 GLN HE2y H 1 7.478 0.001 A 9 GLN HE2x H 1 6.923 0.000 A 9 GLN HGx H 1 2.348 0.003 A 9 GLN HGy H 1 2.424 0.003 A 9 GLN CA C 13 57.682 0.000 A 9 GLN CB C 13 34.018 0.000 A 9 GLN CG C 13 36.364 0.002 A 9 GLN N N 15 124.926 0.000 A 9 GLN NE2 N 15 112.151 0.004 A 10 ARG H H 1 8.711 0.001 A 10 ARG HA H 1 4.454 0.002 A 10 ARG HBy H 1 1.683 0.005 A 10 ARG HBx H 1 1.629 0.004 A 10 ARG HDy H 1 2.987 0.000 A 10 ARG HDx H 1 2.911 0.001 A 10 ARG HE H 1 6.975 0.000 A 10 ARG HGy H 1 1.264 0.002 A 10 ARG CA C 13 58.798 0.000 A 10 ARG CB C 13 33.475 0.001 A 10 ARG CD C 13 45.476 0.005 A 10 ARG CG C 13 30.492 0.000 A 10 ARG N N 15 127.003 0.000 A 10 ARG NE N 15 119.683 0.000 A 11 CYS H H 1 8.391 0.003 A 11 CYS HA H 1 4.868 0.007 A 11 CYS HBx H 1 3.001 0.005 A 11 CYS HBy H 1 3.177 0.003 A 11 CYS CA C 13 56.552 0.000 A 11 CYS CB C 13 50.486 0.000 A 11 CYS N N 15 115.992 0.000 A 12 ARG H H 1 9.371 0.002 A 12 ARG HA H 1 4.451 0.004 A 12 ARG HBx H 1 1.738 0.003 A 12 ARG HBy H 1 1.889 0.000 A 12 ARG HDy H 1 3.182 0.001 A 12 ARG HE H 1 7.297 0.002 A 12 ARG HGy H 1 1.629 0.001 A 12 ARG CA C 13 58.542 0.000 A 12 ARG CB C 13 34.793 0.000 A 12 ARG CD C 13 45.653 0.000 A 12 ARG CG C 13 29.726 0.000 A 12 ARG N N 15 117.888 0.000 A 12 ARG NE N 15 119.744 0.000 A 13 ARG H H 1 8.057 0.001 A 13 ARG HA H 1 4.722 0.001 A 13 ARG HBx H 1 1.805 0.006 A 13 ARG HBy H 1 2.036 0.003 A 13 ARG HDx H 1 3.138 0.000 A 13 ARG HDy H 1 3.149 0.002 A 13 ARG HE H 1 7.141 0.002 A 13 ARG HGx H 1 1.453 0.002 A 13 ARG HGy H 1 1.561 0.003 A 13 ARG CA C 13 56.447 0.000 A 13 ARG CB C 13 35.474 0.000 A 13 ARG CD C 13 45.956 0.000 A 13 ARG CG C 13 28.356 0.001 A 13 ARG N N 15 116.752 0.000 A 13 ARG NE N 15 119.447 0.000 A 14 ASP H H 1 9.407 0.001 A 14 ASP HA H 1 4.133 0.005 A 14 ASP HBx H 1 2.919 0.000 A 14 ASP HBy H 1 3.096 0.006 A 14 ASP CA C 13 60.571 0.000 A 14 ASP CB C 13 40.056 0.000 A 14 ASP N N 15 122.967 0.000 A 15 SER H H 1 8.211 0.003 A 15 SER HA H 1 4.299 0.001 A 15 SER HBx H 1 3.828 0.004 A 15 SER HBy H 1 4.121 0.001 A 15 SER CA C 13 62.714 0.000 A 15 SER CB C 13 64.814 0.001 A 15 SER N N 15 111.457 0.000 A 16 ASP H H 1 7.685 0.002 A 16 ASP HA H 1 4.634 0.003 A 16 ASP HBy H 1 3.055 0.003 A 16 ASP HBx H 1 3.015 0.001 A 16 ASP CA C 13 58.128 0.000 A 16 ASP CB C 13 44.761 0.000 A 16 ASP N N 15 120.309 0.000 A 17 CYS H H 1 8.034 0.001 A 17 CYS HA H 1 5.006 0.008 A 17 CYS HBx H 1 2.644 0.011 A 17 CYS HBy H 1 2.775 0.001 A 17 CYS CA C 13 54.572 0.000 A 17 CYS CB C 13 42.797 0.003 A 17 CYS N N 15 117.584 0.000 A 18 PRO HA H 1 4.585 0.002 A 18 PRO HBy H 1 2.315 0.003 A 18 PRO HBx H 1 2.105 0.001 A 18 PRO HDy H 1 3.859 0.005 A 18 PRO HDx H 1 3.351 0.009 A 18 PRO HGx H 1 1.927 0.003 A 18 PRO HGy H 1 2.019 0.003 A 18 PRO CA C 13 64.961 0.000 A 18 PRO CB C 13 34.604 0.000 A 18 PRO CD C 13 52.816 0.003 A 18 PRO CG C 13 29.966 0.013 A 19 GLY H H 1 8.441 0.001 A 19 GLY HAy H 1 3.840 0.000 A 19 GLY HAx H 1 3.835 0.003 A 19 GLY CA C 13 49.952 0.000 A 19 GLY N N 15 106.352 0.000 A 20 ALA H H 1 8.238 0.000 A 20 ALA HA H 1 4.461 0.003 A 20 ALA HB% H 1 1.316 0.002 A 20 ALA CA C 13 54.215 0.000 A 20 ALA CB C 13 21.447 0.000 A 20 ALA N N 15 125.246 0.000 A 21 CYS H H 1 8.128 0.001 A 21 CYS HA H 1 4.545 0.001 A 21 CYS HBx H 1 3.012 0.002 A 21 CYS HBy H 1 3.160 0.005 A 21 CYS CA C 13 57.511 0.000 A 21 CYS CB C 13 45.153 0.000 A 21 CYS N N 15 115.455 0.000 A 22 ILE H H 1 8.827 0.001 A 22 ILE HA H 1 4.417 0.002 A 22 ILE HB H 1 1.840 0.003 A 22 ILE HD1% H 1 0.697 0.004 A 22 ILE HG1x H 1 0.803 0.001 A 22 ILE HG1y H 1 0.987 0.002 A 22 ILE HG2% H 1 0.840 0.001 A 22 ILE CA C 13 61.575 0.000 A 22 ILE CB C 13 44.097 0.000 A 22 ILE CD1 C 13 17.218 0.000 A 22 ILE CG1 C 13 28.881 0.005 A 22 ILE CG2 C 13 22.128 0.000 A 22 ILE N N 15 112.123 0.000 A 23 CYS H H 1 8.601 0.002 A 23 CYS HA H 1 4.945 0.009 A 23 CYS HBy H 1 2.772 0.004 A 23 CYS HBx H 1 2.502 0.007 A 23 CYS CA C 13 57.592 0.000 A 23 CYS CB C 13 40.663 0.000 A 23 CYS N N 15 119.859 0.000 A 24 ARG H H 1 8.173 0.001 A 24 ARG HA H 1 4.309 0.004 A 24 ARG HBx H 1 2.050 0.003 A 24 ARG HBy H 1 2.484 0.003 A 24 ARG HDx H 1 3.188 0.000 A 24 ARG HDy H 1 3.199 0.001 A 24 ARG HE H 1 6.764 0.000 A 24 ARG HGx H 1 1.466 0.003 A 24 ARG HGy H 1 1.657 0.004 A 24 ARG CA C 13 59.351 0.000 A 24 ARG CB C 13 34.040 0.007 A 24 ARG CD C 13 45.655 0.000 A 24 ARG CG C 13 31.070 0.001 A 24 ARG N N 15 128.676 0.000 A 24 ARG NE N 15 117.960 0.000 A 25 GLY H H 1 8.790 0.002 A 25 GLY HAy H 1 3.949 0.000 A 25 GLY HAx H 1 3.945 0.001 A 25 GLY CA C 13 49.494 0.000 A 25 GLY N N 15 108.056 0.000 A 26 ASN H H 1 7.825 0.003 A 26 ASN HA H 1 4.697 0.001 A 26 ASN HBx H 1 2.884 0.002 A 26 ASN HBy H 1 3.315 0.004 A 26 ASN HD2y H 1 7.580 0.001 A 26 ASN HD2x H 1 6.652 0.002 A 26 ASN CA C 13 54.907 0.000 A 26 ASN CB C 13 39.658 0.000 A 26 ASN N N 15 115.791 0.000 A 26 ASN ND2 N 15 108.674 0.006 A 27 GLY H H 1 8.383 0.003 A 27 GLY HAy H 1 3.979 0.004 A 27 GLY HAx H 1 3.686 0.003 A 27 GLY CA C 13 48.910 0.010 A 27 GLY N N 15 107.225 0.000 A 28 TYR H H 1 7.272 0.003 A 28 TYR HA H 1 5.277 0.003 A 28 TYR HBx H 1 2.618 0.003 A 28 TYR HBy H 1 3.009 0.003 A 28 TYR HDx H 1 6.832 0.003 A 28 TYR HDy H 1 6.832 0.003 A 28 TYR HEx H 1 6.700 0.002 A 28 TYR HEy H 1 6.700 0.002 A 28 TYR CA C 13 59.566 0.000 A 28 TYR CB C 13 44.374 0.008 A 28 TYR N N 15 116.499 0.000 A 29 CYS H H 1 8.817 0.001 A 29 CYS HA H 1 5.378 0.005 A 29 CYS HBx H 1 2.766 0.002 A 29 CYS HBy H 1 3.100 0.006 A 29 CYS CA C 13 58.039 0.000 A 29 CYS CB C 13 43.201 0.005 A 29 CYS N N 15 120.585 0.000 A 30 GLY H H 1 9.656 0.002 A 30 GLY HAy H 1 4.357 0.000 A 30 GLY HAx H 1 3.852 0.001 A 30 GLY CA C 13 48.354 0.013 A 30 GLY N N 15 109.065 0.000 A 31 TYR H H 1 8.589 0.001 A 31 TYR HA H 1 4.631 0.010 A 31 TYR HBx H 1 2.765 0.008 A 31 TYR HBy H 1 3.023 0.003 A 31 TYR HDx H 1 7.157 0.001 A 31 TYR HDy H 1 7.157 0.001 A 31 TYR HEx H 1 6.916 0.001 A 31 TYR HEy H 1 6.916 0.001 A 31 TYR CA C 13 60.502 0.000 A 31 TYR CB C 13 40.697 0.003 A 32 PRO HA H 1 4.276 0.004 A 32 PRO HBx H 1 1.814 0.002 A 32 PRO HBy H 1 2.221 0.003 A 32 PRO HDy H 1 3.820 0.003 A 32 PRO HDx H 1 3.444 0.003 A 32 PRO HGx H 1 1.894 0.006 A 32 PRO HGy H 1 1.940 0.000 A 32 PRO CA C 13 65.643 0.000 A 32 PRO CB C 13 34.391 0.006 A 32 PRO CD C 13 53.330 0.003 A 32 PRO CG C 13 30.320 0.000 A 33 TYR H H 1 7.883 0.001 A 33 TYR HA H 1 4.454 0.004 A 33 TYR HBy H 1 3.120 0.003 A 33 TYR HBx H 1 2.831 0.003 A 33 TYR HDx H 1 7.151 0.001 A 33 TYR HDy H 1 7.151 0.001 A 33 TYR HEx H 1 6.842 0.002 A 33 TYR HEy H 1 6.842 0.002 A 33 TYR CA C 13 61.211 0.000 A 33 TYR CB C 13 41.255 0.002 A 33 TYR N N 15 118.768 0.000 A 34 ASP H H 1 8.422 0.003 A 34 ASP HA H 1 4.606 0.002 A 34 ASP HBx H 1 2.837 0.008 A 34 ASP HBy H 1 2.937 0.002 A 34 ASP CA C 13 55.732 0.000 A 34 ASP CB C 13 40.188 0.001 A 34 ASP N N 15 116.802 0.000 A 35 VAL H H 1 7.652 0.001 A 35 VAL HA H 1 4.482 0.004 A 35 VAL HB H 1 2.071 0.003 A 35 VAL HGx% H 1 0.876 0.004 A 35 VAL HGy% H 1 0.929 0.004 A 35 VAL CA C 13 62.225 0.000 A 35 VAL CB C 13 35.702 0.000 A 35 VAL CGx C 13 22.861 0.000 A 35 VAL CGy C 13 23.198 0.000 A 35 VAL N N 15 118.858 0.000 A 36 PRO HA H 1 4.276 0.003 A 36 PRO HBx H 1 1.667 0.003 A 36 PRO HBy H 1 2.152 0.003 A 36 PRO HDy H 1 3.759 0.003 A 36 PRO HDx H 1 3.656 0.005 A 36 PRO HGy H 1 1.939 0.001 A 36 PRO CA C 13 66.013 0.000 A 36 PRO CB C 13 34.599 0.011 A 36 PRO CD C 13 53.534 0.003 A 36 PRO CG C 13 30.003 0.000 A 37 ASP H H 1 8.256 0.001 A 37 ASP HA H 1 4.483 0.007 A 37 ASP HBx H 1 2.752 0.006 A 37 ASP HBy H 1 2.834 0.007 A 37 ASP CA C 13 55.506 0.000 A 37 ASP CB C 13 40.232 0.001 A 37 ASP N N 15 117.257 0.000 A 38 TYR H H 1 7.775 0.001 A 38 TYR HA H 1 4.443 0.002 A 38 TYR HBy H 1 3.003 0.002 A 38 TYR HBx H 1 2.995 0.002 A 38 TYR HDx H 1 7.056 0.001 A 38 TYR HDy H 1 7.056 0.001 A 38 TYR HEx H 1 6.792 0.003 A 38 TYR HEy H 1 6.792 0.003 A 38 TYR CA C 13 60.583 0.000 A 38 TYR CB C 13 41.007 0.000 A 38 TYR N N 15 119.572 0.000 A 39 ALA H H 1 8.157 0.001 A 39 ALA HA H 1 4.287 0.001 A 39 ALA HB% H 1 1.314 0.007 A 39 ALA CA C 13 55.165 0.000 A 39 ALA CB C 13 21.133 0.000 A 39 ALA N N 15 126.040 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 19 GLY H A 19 GLY HAy 1.0 0.0 2.87 2 2 A 38 TYR H A 38 TYR HBy 1.0 0.0 3.36 3 3 A 38 TYR HA A 39 ALA H 1.0 0.0 3.24 4 4 A 37 ASP H A 37 ASP HBx 1.0 0.0 3.92 5 5 A 37 ASP H A 37 ASP HBy 1.0 0.0 3.92 6 6 A 3 VAL H A 3 VAL HB 1.0 0.0 3.48 7 7 A 4 CYS H A 4 CYS HBy 1.0 0.0 4.01 8 8 A 4 CYS H A 4 CYS HBx 1.0 0.0 4.01 9 9 A 3 VAL HB A 4 CYS H 1.0 0.0 4.32 10 10 A 35 VAL H A 35 VAL HB 1.0 0.0 3.70 11 11 A 33 TYR H A 33 TYR HBy 1.0 0.0 3.98 12 12 A 33 TYR H A 33 TYR HBx 1.0 0.0 3.98 13 13 A 29 CYS H A 29 CYS HBy 1.0 0.0 3.83 14 14 A 29 CYS H A 29 CYS HBx 1.0 0.0 3.48 15 15 A 29 CYS HA A 30 GLY H 1.0 0.0 3.05 16 16 A 21 CYS H A 21 CYS HBx 1.0 0.0 3.92 17 17 A 13 ARG H A 13 ARG HBx 1.0 0.0 4.14 18 18 A 13 ARG H A 13 ARG HBy 1.0 0.0 4.01 19 19 A 17 CYS H A 17 CYS HBx 1.0 0.0 3.27 20 20 A 17 CYS H A 17 CYS HBy 1.0 0.0 3.89 21 21 A 16 ASP H A 16 ASP HBy 1.0 0.0 3.36 22 22 A 16 ASP H A 16 ASP HBx 1.0 0.0 3.36 23 23 A 15 SER H A 15 SER HBx 1.0 0.0 3.67 24 24 A 15 SER H A 15 SER HBy 1.0 0.0 3.67 25 25 A 14 ASP H A 14 ASP HBx 1.0 0.0 3.83 26 26 A 14 ASP H A 14 ASP HBy 1.0 0.0 3.83 27 27 A 11 CYS HBx A 12 ARG H 1.0 0.0 3.73 28 28 A 12 ARG H A 11 CYS HA 1.0 0.0 3.14 29 29 A 11 CYS H A 11 CYS HBy 1.0 0.0 3.92 30 30 A 9 GLN HA A 10 ARG H 1.0 0.0 2.80 31 31 A 26 ASN H A 26 ASN HBy 1.0 0.0 3.73 32 32 A 24 ARG HA A 25 GLY H 1.0 0.0 3.30 33 33 A 24 ARG H A 24 ARG HBx 1.0 0.0 3.86 34 34 A 24 ARG H A 24 ARG HBy 1.0 0.0 3.86 35 35 A 24 ARG H A 23 CYS HA 1.0 0.0 3.08 36 36 A 23 CYS H A 23 CYS HBy 1.0 0.0 3.67 37 37 A 23 CYS H A 23 CYS HBx 1.0 0.0 3.67 38 38 A 9 GLN H A 9 GLN HBy 1.0 0.0 4.01 39 39 A 9 GLN H A 9 GLN HBx 1.0 0.0 4.01 40 40 A 6 LYS H A 6 LYS HBx 1.0 0.0 3.95 41 41 A 6 LYS H A 6 LYS HBy 1.0 0.0 3.95 42 42 A 7 ILE HB A 8 LEU H 1.0 0.0 3.95 43 43 A 19 GLY H A 19 GLY HAx 1.0 0.0 2.87 44 44 A 30 GLY H A 24 ARG H 1.0 0.0 4.76 45 45 A 15 SER H A 14 ASP H 1.0 0.0 3.86 46 46 A 14 ASP H A 13 ARG HA 1.0 0.0 3.11 47 47 A 15 SER H A 14 ASP HBx 1.0 0.0 4.07 48 48 A 15 SER H A 14 ASP HBy 1.0 0.0 4.07 49 49 A 13 ARG HBx A 14 ASP H 1.0 0.0 3.70 50 50 A 13 ARG HBy A 14 ASP H 1.0 0.0 3.48 51 51 A 13 ARG H A 12 ARG H 1.0 0.0 2.99 52 52 A 12 ARG H A 16 ASP HBy 1.0 0.0 4.07 53 53 A 12 ARG H A 16 ASP HBx 1.0 0.0 4.07 54 54 A 29 CYS H A 28 TYR H 1.0 0.0 5.13 55 55 A 25 GLY H A 24 ARG HBx 1.0 0.0 4.01 56 56 A 25 GLY H A 24 ARG HBy 1.0 0.0 4.01 57 57 A 26 ASN H A 25 GLY H 1.0 0.0 3.95 58 58 A 9 GLN H A 8 LEU HA 1.0 0.0 3.30 59 59 A 23 CYS H A 22 ILE HB 1.0 0.0 3.11 60 60 A 23 CYS H A 22 ILE HA 1.0 0.0 3.30 61 61 A 23 CYS H A 14 ASP HA 1.0 0.0 3.61 62 62 A 35 VAL H A 34 ASP H 1.0 0.0 3.89 63 63 A 33 TYR H A 34 ASP H 1.0 0.0 4.01 64 64 A 11 CYS H A 10 ARG HBy 1.0 0.0 3.79 65 65 A 11 CYS H A 10 ARG HBx 1.0 0.0 3.79 66 66 A 11 CYS H A 10 ARG HA 1.0 0.0 2.90 67 67 A 11 CYS H A 28 TYR HA 1.0 0.0 3.76 68 68 A 26 ASN H A 27 GLY H 1.0 0.0 3.52 69 69 A 28 TYR H A 27 GLY H 1.0 0.0 3.39 70 70 A 16 ASP H A 15 SER H 1.0 0.0 3.70 71 71 A 29 CYS HA A 24 ARG H 1.0 0.0 4.07 72 72 A 13 ARG H A 16 ASP HBy 1.0 0.0 3.79 73 73 A 13 ARG H A 16 ASP HBx 1.0 0.0 3.79 74 74 A 17 CYS H A 14 ASP HA 1.0 0.0 4.45 75 75 A 16 ASP H A 14 ASP HA 1.0 0.0 4.29 76 76 A 17 CYS H A 16 ASP H 1.0 0.0 3.24 77 77 A 26 ASN H A 24 ARG HA 1.0 0.0 4.54 78 78 A 26 ASN H A 24 ARG HBx 1.0 0.0 4.11 79 79 A 26 ASN H A 24 ARG HBy 1.0 0.0 4.11 80 80 A 35 VAL H A 34 ASP HBy 1.0 0.0 4.88 81 81 A 35 VAL H A 34 ASP HBx 1.0 0.0 4.88 82 82 A 38 TYR H A 38 TYR HBx 1.0 0.0 3.36 83 83 A 10 ARG HA A 28 TYR HA 1.0 0.0 3.58 84 84 A 29 CYS HBy A 30 GLY H 1.0 0.0 3.89 85 85 A 38 TYR H A 37 ASP H 1.0 0.0 4.17 86 86 A 34 ASP H A 33 TYR HBx 1.0 0.0 4.04 87 87 A 37 ASP H A 36 PRO HBx 1.0 0.0 4.60 88 88 A 37 ASP H A 36 PRO HBy 1.0 0.0 4.60 89 89 A 33 TYR H A 32 PRO HBx 1.0 0.0 4.45 90 90 A 33 TYR H A 32 PRO HBy 1.0 0.0 4.45 91 91 A 7 ILE HB A 7 ILE H 1.0 0.0 3.67 92 92 A 21 CYS H A 17 CYS HBy 1.0 0.0 4.72 93 93 A 21 CYS H A 17 CYS HBx 1.0 0.0 4.85 94 94 A 30 GLY H A 21 CYS HA 1.0 0.0 4.91 95 95 A 14 ASP H A 23 CYS H 1.0 0.0 5.31 96 96 A 16 ASP H A 14 ASP H 1.0 0.0 5.50 97 97 A 9 GLN H A 8 LEU H 1.0 0.0 5.19 98 98 A 17 CYS HBx A 16 ASP H 1.0 0.0 4.79 99 99 A 22 ILE HA A 14 ASP HA 1.0 0.0 4.04 100 100 A 27 GLY H A 26 ASN HBx 1.0 0.0 5.50 101 101 A 12 ARG H A 11 CYS H 1.0 0.0 5.50 102 102 A 16 ASP H A 12 ARG H 1.0 0.0 5.50 103 103 A 3 VAL H A 4 CYS H 1.0 0.0 4.69 104 104 A 10 ARG H A 28 TYR HA 1.0 0.0 5.25 105 105 A 16 ASP H A 17 CYS HA 1.0 0.0 5.50 106 106 A 17 CYS HA A 21 CYS HBy 1.0 0.0 4.79 107 107 A 21 CYS HBy A 22 ILE H 1.0 0.0 3.55 108 108 A 34 ASP H A 33 TYR HBy 1.0 0.0 4.04 109 109 A 4 CYS H A 3 VAL HA 1.0 0.0 3.21 110 110 A 17 CYS H A 15 SER HA 1.0 0.0 3.98 111 111 A 30 GLY H A 23 CYS HA 1.0 0.0 4.32 112 112 A 30 GLY H A 23 CYS H 1.0 0.0 4.94 113 113 A 13 ARG H A 11 CYS HA 1.0 0.0 3.83 114 114 A 21 CYS HA A 22 ILE H 1.0 0.0 3.24 115 115 A 29 CYS H A 28 TYR HA 1.0 0.0 3.08 116 116 A 19 GLY H A 18 PRO HA 1.0 0.0 2.93 117 117 A 8 LEU H A 8 LEU HG 1.0 0.0 5.19 118 118 A 24 ARG H A 24 ARG HGx 1.0 0.0 5.07 119 119 A 24 ARG H A 24 ARG HGy 1.0 0.0 5.07 120 120 A 12 ARG HE A 12 ARG HBy 1.0 0.0 5.50 121 121 A 12 ARG HE A 12 ARG HBx 1.0 0.0 5.50 122 122 A 24 ARG HE A 24 ARG HBy 1.0 0.0 5.50 123 123 A 24 ARG HE A 24 ARG HBx 1.0 0.0 5.50 124 124 A 22 ILE H A 22 ILE HG1x 1.0 0.0 5.04 125 125 A 22 ILE H A 22 ILE HG1y 1.0 0.0 5.04 126 126 A 30 GLY H A 21 CYS HBx 1.0 0.0 4.79 127 127 A 30 GLY H A 21 CYS HBy 1.0 0.0 5.50 128 128 A 30 GLY H A 24 ARG HGx 1.0 0.0 5.50 129 129 A 30 GLY H A 24 ARG HGy 1.0 0.0 5.50 130 130 A 30 GLY H A 22 ILE HG1x 1.0 0.0 5.50 131 131 A 30 GLY H A 22 ILE HG1y 1.0 0.0 5.50 132 132 A 14 ASP H A 23 CYS HBx 1.0 0.0 5.50 133 133 A 14 ASP H A 23 CYS HBy 1.0 0.0 5.50 134 134 A 28 TYR HA A 28 TYR HD% 1.0 0.0 7.63 135 135 A 29 CYS H A 28 TYR HD% 1.0 0.0 7.63 136 136 A 25 GLY H A 24 ARG HGy 1.0 0.0 5.50 137 137 A 10 ARG H A 9 GLN HGy 1.0 0.0 5.50 138 138 A 10 ARG H A 9 GLN HGx 1.0 0.0 5.50 139 139 A 9 GLN H A 28 TYR HD% 1.0 0.0 7.63 140 140 A 10 ARG H A 28 TYR HE% 1.0 0.0 7.63 141 141 A 23 CYS H A 22 ILE HG1y 1.0 0.0 5.50 142 142 A 16 ASP H A 13 ARG HGx 1.0 0.0 5.50 143 143 A 16 ASP H A 13 ARG HGy 1.0 0.0 5.50 144 144 A 16 ASP H A 11 CYS HBx 1.0 0.0 5.50 145 145 A 33 TYR HA A 33 TYR HD% 1.0 0.0 7.26 146 146 A 10 ARG HA A 28 TYR HD% 1.0 0.0 7.63 147 147 A 33 TYR H A 33 TYR HD% 1.0 0.0 7.63 148 148 A 31 TYR HA A 31 TYR HD% 1.0 0.0 7.16 149 149 A 31 TYR HD% A 31 TYR H 1.0 0.0 7.63 150 150 A 38 TYR HA A 38 TYR HD% 1.0 0.0 7.32 151 151 A 14 ASP HA A 23 CYS HBx 1.0 0.0 5.04 152 152 A 35 VAL HB A 36 PRO HDy 1.0 0.0 5.50 153 153 A 35 VAL HB A 36 PRO HDx 1.0 0.0 5.50 154 154 A 13 ARG HBy A 13 ARG HE 1.0 0.0 5.50 155 155 A 13 ARG HBx A 13 ARG HE 1.0 0.0 5.50 156 156 A 23 CYS H A 22 ILE HG1x 1.0 0.0 5.50 157 157 A 14 ASP H A 13 ARG HGy 1.0 0.0 5.50 158 158 A 25 GLY H A 24 ARG HGx 1.0 0.0 5.50 159 159 A 14 ASP HA A 23 CYS HBy 1.0 0.0 5.04 160 160 A 39 ALA H A 38 TYR HD% 1.0 0.0 7.63 161 161 A 38 TYR H A 38 TYR HD% 1.0 0.0 7.63 162 162 A 11 CYS H A 28 TYR HD% 1.0 0.0 7.63 163 163 A 8 LEU HG A 28 TYR HE% 1.0 0.0 7.63 164 164 A 14 ASP H A 13 ARG HGx 1.0 0.0 5.50 165 165 A 34 ASP H A 33 TYR HD% 1.0 0.0 7.63 166 166 A 29 CYS HBy A 9 GLN H 1.0 0.0 5.50 167 167 A 29 CYS HBx A 9 GLN H 1.0 0.0 5.50 168 168 A 35 VAL HB A 38 TYR HD% 1.0 0.0 7.63 169 169 A 8 LEU HA A 28 TYR HD% 1.0 0.0 7.63 170 170 A 9 GLN HA A 28 TYR HD% 1.0 0.0 7.63 171 171 A 8 LEU HA A 28 TYR HE% 1.0 0.0 7.63 172 172 A 10 ARG HA A 28 TYR HE% 1.0 0.0 7.63 173 173 A 9 GLN HA A 28 TYR HE% 1.0 0.0 7.63 174 174 A 12 ARG H A 12 ARG HE 1.0 0.0 5.50 175 175 A 35 VAL H A 36 PRO HDy 1.0 0.0 5.50 176 176 A 35 VAL H A 36 PRO HDx 1.0 0.0 5.50 177 177 A 10 ARG H A 28 TYR HD% 1.0 0.0 7.63 178 178 A 31 TYR H A 31 TYR HE% 1.0 0.0 7.63 179 179 A 19 GLY H A 18 PRO HGy 1.0 0.0 5.50 180 180 A 19 GLY H A 18 PRO HGx 1.0 0.0 5.50 181 181 A 3 VAL H A 3 VAL HGx% 1.0 0.0 6.24 182 182 A 3 VAL H A 3 VAL HGy% 1.0 0.0 6.24 183 183 A 35 VAL H A 35 VAL HGx% 1.0 0.0 6.52 184 184 A 35 VAL H A 35 VAL HGy% 1.0 0.0 6.52 185 185 A 8 LEU H A 8 LEU HDx% 1.0 0.0 6.52 186 186 A 8 LEU H A 8 LEU HDy% 1.0 0.0 6.52 187 187 A 8 LEU HA A 8 LEU HDy% 1.0 0.0 6.27 188 188 A 8 LEU HA A 8 LEU HDx% 1.0 0.0 6.27 189 189 A 7 ILE H A 7 ILE HG2% 1.0 0.0 5.74 190 190 A 22 ILE H A 22 ILE HD1% 1.0 0.0 6.52 191 191 A 22 ILE H A 22 ILE HG2% 1.0 0.0 5.99 192 192 A 22 ILE HA A 22 ILE HD1% 1.0 0.0 6.52 193 193 A 8 LEU H A 7 ILE HG2% 1.0 0.0 6.43 194 194 A 30 GLY H A 22 ILE HG2% 1.0 0.0 6.52 195 195 A 30 GLY H A 22 ILE HD1% 1.0 0.0 6.52 196 196 A 9 GLN H A 8 LEU HDx% 1.0 0.0 6.52 197 197 A 9 GLN H A 8 LEU HDy% 1.0 0.0 6.52 198 198 A 9 GLN H A 7 ILE HG2% 1.0 0.0 6.52 199 199 A 23 CYS H A 22 ILE HD1% 1.0 0.0 6.52 200 200 A 23 CYS H A 22 ILE HG2% 1.0 0.0 6.15 201 201 A 21 CYS H A 20 ALA HB% 1.0 0.0 6.27 202 202 A 35 VAL HGy% A 36 PRO HDy 1.0 0.0 6.52 203 203 A 35 VAL HGy% A 36 PRO HDx 1.0 0.0 6.52 204 204 A 37 ASP H A 35 VAL HGx% 1.0 0.0 6.52 205 205 A 37 ASP H A 35 VAL HGy% 1.0 0.0 6.52 206 206 A 24 ARG H A 22 ILE HD1% 1.0 0.0 6.52 207 207 A 38 TYR HD% A 39 ALA HB% 1.0 0.0 8.65 208 208 A 33 TYR HD% A 35 VAL HGx% 1.0 0.0 8.65 209 209 A 33 TYR HD% A 35 VAL HGy% 1.0 0.0 8.65 210 210 A 38 TYR HD% A 35 VAL HGx% 1.0 0.0 8.65 211 211 A 38 TYR HD% A 35 VAL HGy% 1.0 0.0 8.65 212 212 A 28 TYR HD% A 8 LEU HDy% 1.0 0.0 8.65 213 213 A 28 TYR HD% A 8 LEU HDx% 1.0 0.0 8.65 214 214 A 38 TYR H A 39 ALA HB% 1.0 0.0 6.52 215 215 A 38 TYR H A 35 VAL HGx% 1.0 0.0 6.52 216 216 A 38 TYR H A 35 VAL HGy% 1.0 0.0 6.52 217 217 A 28 TYR HE% A 8 LEU HDy% 1.0 0.0 8.65 218 218 A 28 TYR HE% A 8 LEU HDx% 1.0 0.0 8.65 219 219 A 24 ARG HE A 22 ILE HD1% 1.0 0.0 6.52 220 220 A 36 PRO HDy A 35 VAL HGx% 1.0 0.0 6.52 221 221 A 35 VAL HGx% A 36 PRO HDx 1.0 0.0 6.52 222 222 A 39 ALA HB% A 38 TYR HE% 1.0 0.0 8.65 223 223 A 2 GLY H A 20 ALA HB% 1.0 0.0 6.52 224 224 A 3 VAL H A 20 ALA HB% 1.0 0.0 6.52 225 225 A 3 VAL H A 2 GLY HAy 1.0 0.0 3.09 226 225 A 3 VAL H A 2 GLY HAx 1.0 0.0 3.09 227 226 A 4 CYS H A 3 VAL HGx% 1.0 0.0 6.30 228 226 A 4 CYS H A 3 VAL HGy% 1.0 0.0 6.30 229 227 A 4 CYS HA A 3 VAL HGx% 1.0 0.0 6.42 230 227 A 3 VAL HGy% A 4 CYS HA 1.0 0.0 6.42 231 228 A 4 CYS HA A 5 PRO HGx 1.0 0.0 5.11 232 228 A 4 CYS HA A 5 PRO HGy 1.0 0.0 5.11 233 229 A 6 LYS H A 6 LYS HBx 1.0 0.0 3.38 234 229 A 6 LYS H A 6 LYS HBy 1.0 0.0 3.38 235 230 A 6 LYS HBy A 6 LYS HDx 1.0 0.0 3.12 236 230 A 6 LYS HBx A 6 LYS HDx 1.0 0.0 3.12 237 230 A 6 LYS HDy A 6 LYS HBx 1.0 0.0 3.12 238 230 A 6 LYS HBy A 6 LYS HDy 1.0 0.0 3.12 239 231 A 7 ILE H A 7 ILE HG1y 1.0 0.0 4.56 240 231 A 7 ILE H A 7 ILE HG1x 1.0 0.0 4.56 241 232 A 8 LEU H A 7 ILE HG1y 1.0 0.0 5.34 242 232 A 8 LEU H A 7 ILE HG1x 1.0 0.0 5.34 243 233 A 8 LEU H A 8 LEU HBx 1.0 0.0 3.23 244 233 A 8 LEU H A 8 LEU HBy 1.0 0.0 3.23 245 234 A 9 GLN H A 8 LEU HBx 1.0 0.0 4.15 246 234 A 9 GLN H A 8 LEU HBy 1.0 0.0 4.15 247 235 A 28 TYR HD% A 8 LEU HBx 1.0 0.0 7.31 248 235 A 28 TYR HD% A 8 LEU HBy 1.0 0.0 7.31 249 236 A 33 TYR HD% A 8 LEU HDx% 1.0 0.0 8.44 250 236 A 33 TYR HD% A 8 LEU HDy% 1.0 0.0 8.44 251 237 A 9 GLN H A 9 GLN HBx 1.0 0.0 3.52 252 237 A 9 GLN H A 9 GLN HBy 1.0 0.0 3.52 253 238 A 9 GLN H A 28 TYR HBx 1.0 0.0 5.34 254 238 A 9 GLN H A 28 TYR HBy 1.0 0.0 5.34 255 239 A 9 GLN HA A 10 ARG HBy 1.0 0.0 4.47 256 239 A 9 GLN HA A 10 ARG HBx 1.0 0.0 4.47 257 240 A 29 CYS H A 9 GLN HBx 1.0 0.0 5.34 258 240 A 29 CYS H A 9 GLN HBy 1.0 0.0 5.34 259 241 A 10 ARG H A 9 GLN HE2x 1.0 0.0 5.34 260 241 A 10 ARG H A 9 GLN HE2y 1.0 0.0 5.34 261 242 A 17 CYS HA A 9 GLN HE2x 1.0 0.0 5.34 262 242 A 17 CYS HA A 9 GLN HE2y 1.0 0.0 5.34 263 243 A 10 ARG H A 10 ARG HBy 1.0 0.0 3.37 264 243 A 10 ARG H A 10 ARG HBx 1.0 0.0 3.37 265 244 A 10 ARG H A 10 ARG HGx 1.0 0.0 5.08 266 244 A 10 ARG H A 10 ARG HGy 1.0 0.0 5.08 267 245 A 11 CYS H A 10 ARG HBy 1.0 0.0 3.27 268 245 A 11 CYS H A 10 ARG HBx 1.0 0.0 3.27 269 246 A 28 TYR HE% A 10 ARG HBy 1.0 0.0 7.32 270 246 A 28 TYR HE% A 10 ARG HBx 1.0 0.0 7.32 271 247 A 11 CYS H A 10 ARG HGx 1.0 0.0 5.34 272 247 A 11 CYS H A 10 ARG HGy 1.0 0.0 5.34 273 248 A 28 TYR HD% A 10 ARG HGx 1.0 0.0 7.31 274 248 A 28 TYR HD% A 10 ARG HGy 1.0 0.0 7.31 275 249 A 28 TYR HE% A 10 ARG HGx 1.0 0.0 7.32 276 249 A 28 TYR HE% A 10 ARG HGy 1.0 0.0 7.32 277 250 A 12 ARG H A 12 ARG HBx 1.0 0.0 3.49 278 250 A 12 ARG H A 12 ARG HBy 1.0 0.0 3.49 279 251 A 12 ARG H A 12 ARG HGx 1.0 0.0 4.82 280 251 A 12 ARG H A 12 ARG HGy 1.0 0.0 4.82 281 252 A 12 ARG H A 16 ASP HBx 1.0 0.0 3.51 282 252 A 12 ARG H A 16 ASP HBy 1.0 0.0 3.51 283 253 A 12 ARG HA A 12 ARG HDx 1.0 0.0 5.29 284 253 A 12 ARG HA A 12 ARG HDy 1.0 0.0 5.29 285 254 A 13 ARG H A 12 ARG HDx 1.0 0.0 4.24 286 254 A 13 ARG H A 12 ARG HDy 1.0 0.0 4.24 287 255 A 13 ARG H A 13 ARG HGy 1.0 0.0 4.42 288 255 A 13 ARG H A 13 ARG HGx 1.0 0.0 4.42 289 256 A 13 ARG H A 16 ASP HBx 1.0 0.0 3.27 290 256 A 13 ARG H A 16 ASP HBy 1.0 0.0 3.27 291 257 A 13 ARG H A 23 CYS HBx 1.0 0.0 5.34 292 257 A 13 ARG H A 23 CYS HBy 1.0 0.0 5.34 293 258 A 13 ARG HA A 23 CYS HBx 1.0 0.0 5.34 294 258 A 13 ARG HA A 23 CYS HBy 1.0 0.0 5.34 295 259 A 13 ARG HBy A 15 SER HBy 1.0 0.0 5.34 296 259 A 13 ARG HBy A 15 SER HBx 1.0 0.0 5.34 297 260 A 15 SER H A 13 ARG HGy 1.0 0.0 4.38 298 260 A 15 SER H A 13 ARG HGx 1.0 0.0 4.38 299 261 A 16 ASP H A 13 ARG HGy 1.0 0.0 4.75 300 261 A 16 ASP H A 13 ARG HGx 1.0 0.0 4.75 301 262 A 14 ASP H A 14 ASP HBy 1.0 0.0 3.23 302 262 A 14 ASP H A 14 ASP HBx 1.0 0.0 3.23 303 263 A 14 ASP H A 15 SER HBy 1.0 0.0 5.34 304 263 A 14 ASP H A 15 SER HBx 1.0 0.0 5.34 305 264 A 14 ASP HA A 23 CYS HBx 1.0 0.0 4.21 306 264 A 14 ASP HA A 23 CYS HBy 1.0 0.0 4.21 307 265 A 15 SER H A 14 ASP HBy 1.0 0.0 3.44 308 265 A 15 SER H A 14 ASP HBx 1.0 0.0 3.44 309 266 A 15 SER H A 15 SER HBy 1.0 0.0 3.06 310 266 A 15 SER H A 15 SER HBx 1.0 0.0 3.06 311 267 A 16 ASP H A 16 ASP HBx 1.0 0.0 2.94 312 267 A 16 ASP H A 16 ASP HBy 1.0 0.0 2.94 313 268 A 17 CYS HA A 18 PRO HDy 1.0 0.0 3.59 314 268 A 17 CYS HA A 18 PRO HDx 1.0 0.0 3.59 315 269 A 19 GLY H A 18 PRO HBy 1.0 0.0 3.88 316 269 A 19 GLY H A 18 PRO HBx 1.0 0.0 3.88 317 270 A 19 GLY H A 18 PRO HGy 1.0 0.0 4.68 318 270 A 19 GLY H A 18 PRO HGx 1.0 0.0 4.68 319 271 A 20 ALA H A 19 GLY HAx 1.0 0.0 2.84 320 271 A 19 GLY HAy A 20 ALA H 1.0 0.0 2.84 321 272 A 20 ALA HB% A 19 GLY HAx 1.0 0.0 6.29 322 272 A 20 ALA HB% A 19 GLY HAy 1.0 0.0 6.29 323 273 A 21 CYS H A 19 GLY HAx 1.0 0.0 3.88 324 273 A 21 CYS H A 19 GLY HAy 1.0 0.0 3.88 325 274 A 22 ILE H A 22 ILE HG1y 1.0 0.0 4.30 326 274 A 22 ILE H A 22 ILE HG1x 1.0 0.0 4.30 327 275 A 22 ILE HA A 23 CYS HBx 1.0 0.0 5.02 328 275 A 22 ILE HA A 23 CYS HBy 1.0 0.0 5.02 329 276 A 22 ILE HD1% A 24 ARG HGy 1.0 0.0 5.89 330 276 A 22 ILE HD1% A 24 ARG HGx 1.0 0.0 5.89 331 277 A 22 ILE HD1% A 24 ARG HDx 1.0 0.0 6.26 332 277 A 22 ILE HD1% A 24 ARG HDy 1.0 0.0 6.26 333 278 A 23 CYS H A 23 CYS HBx 1.0 0.0 3.09 334 278 A 23 CYS H A 23 CYS HBy 1.0 0.0 3.09 335 279 A 24 ARG H A 24 ARG HBx 1.0 0.0 3.20 336 279 A 24 ARG H A 24 ARG HBy 1.0 0.0 3.20 337 280 A 24 ARG H A 24 ARG HGy 1.0 0.0 4.22 338 280 A 24 ARG H A 24 ARG HGx 1.0 0.0 4.22 339 281 A 24 ARG H A 24 ARG HDx 1.0 0.0 5.34 340 281 A 24 ARG H A 24 ARG HDy 1.0 0.0 5.34 341 282 A 24 ARG HA A 24 ARG HDx 1.0 0.0 5.05 342 282 A 24 ARG HA A 24 ARG HDy 1.0 0.0 5.05 343 283 A 24 ARG HA A 25 GLY HAy 1.0 0.0 4.03 344 283 A 24 ARG HA A 25 GLY HAx 1.0 0.0 4.03 345 284 A 25 GLY H A 24 ARG HBx 1.0 0.0 3.22 346 284 A 25 GLY H A 24 ARG HBy 1.0 0.0 3.22 347 285 A 26 ASN H A 24 ARG HBx 1.0 0.0 3.48 348 285 A 26 ASN H A 24 ARG HBy 1.0 0.0 3.48 349 286 A 27 GLY H A 24 ARG HBx 1.0 0.0 4.88 350 286 A 27 GLY H A 24 ARG HBy 1.0 0.0 4.88 351 287 A 28 TYR H A 24 ARG HBx 1.0 0.0 4.11 352 287 A 28 TYR H A 24 ARG HBy 1.0 0.0 4.11 353 288 A 30 GLY H A 24 ARG HBx 1.0 0.0 5.34 354 288 A 30 GLY H A 24 ARG HBy 1.0 0.0 5.34 355 289 A 26 ASN H A 27 GLY HAy 1.0 0.0 4.97 356 289 A 26 ASN H A 27 GLY HAx 1.0 0.0 4.97 357 290 A 27 GLY H A 28 TYR HBx 1.0 0.0 5.00 358 290 A 27 GLY H A 28 TYR HBy 1.0 0.0 5.00 359 291 A 28 TYR HD% A 27 GLY HAy 1.0 0.0 7.31 360 291 A 28 TYR HD% A 27 GLY HAx 1.0 0.0 7.31 361 292 A 28 TYR H A 28 TYR HBx 1.0 0.0 3.45 362 292 A 28 TYR H A 28 TYR HBy 1.0 0.0 3.45 363 293 A 29 CYS H A 28 TYR HBx 1.0 0.0 4.09 364 293 A 29 CYS H A 28 TYR HBy 1.0 0.0 4.09 365 294 A 29 CYS H A 32 PRO HDy 1.0 0.0 5.35 366 294 A 29 CYS H A 32 PRO HDx 1.0 0.0 5.35 367 295 A 31 TYR H A 30 GLY HAy 1.0 0.0 3.09 368 295 A 31 TYR H A 30 GLY HAx 1.0 0.0 3.09 369 296 A 31 TYR H A 31 TYR HBx 1.0 0.0 3.47 370 296 A 31 TYR H A 31 TYR HBy 1.0 0.0 3.47 371 297 A 31 TYR HBx A 32 PRO HDy 1.0 0.0 5.18 372 297 A 31 TYR HBy A 32 PRO HDy 1.0 0.0 5.18 373 297 A 32 PRO HDx A 31 TYR HBx 1.0 0.0 5.18 374 297 A 32 PRO HDx A 31 TYR HBy 1.0 0.0 5.18 375 298 A 33 TYR H A 32 PRO HBy 1.0 0.0 3.90 376 298 A 33 TYR H A 32 PRO HBx 1.0 0.0 3.90 377 299 A 33 TYR H A 32 PRO HDy 1.0 0.0 4.96 378 299 A 33 TYR H A 32 PRO HDx 1.0 0.0 4.96 379 300 A 33 TYR H A 33 TYR HBy 1.0 0.0 3.33 380 300 A 33 TYR H A 33 TYR HBx 1.0 0.0 3.33 381 301 A 34 ASP H A 33 TYR HBy 1.0 0.0 3.41 382 301 A 34 ASP H A 33 TYR HBx 1.0 0.0 3.41 383 302 A 34 ASP H A 34 ASP HBy 1.0 0.0 3.67 384 302 A 34 ASP H A 34 ASP HBx 1.0 0.0 3.67 385 303 A 34 ASP H A 35 VAL HGx% 1.0 0.0 6.42 386 303 A 34 ASP H A 35 VAL HGy% 1.0 0.0 6.42 387 304 A 34 ASP HA A 35 VAL HGx% 1.0 0.0 6.42 388 304 A 35 VAL HGy% A 34 ASP HA 1.0 0.0 6.42 389 305 A 35 VAL H A 34 ASP HBy 1.0 0.0 4.23 390 305 A 35 VAL H A 34 ASP HBx 1.0 0.0 4.23 391 306 A 35 VAL HA A 36 PRO HDx 1.0 0.0 3.58 392 306 A 35 VAL HA A 36 PRO HDy 1.0 0.0 3.58 393 307 A 35 VAL HB A 36 PRO HDx 1.0 0.0 4.71 394 307 A 35 VAL HB A 36 PRO HDy 1.0 0.0 4.71 395 308 A 35 VAL HB A 38 TYR HBy 1.0 0.0 5.34 396 308 A 35 VAL HB A 38 TYR HBx 1.0 0.0 5.34 397 309 A 35 VAL HGy% A 36 PRO HDx 1.0 0.0 5.01 398 309 A 35 VAL HGx% A 36 PRO HDx 1.0 0.0 5.01 399 309 A 36 PRO HDy A 35 VAL HGx% 1.0 0.0 5.01 400 309 A 35 VAL HGy% A 36 PRO HDy 1.0 0.0 5.01 401 310 A 37 ASP H A 36 PRO HBy 1.0 0.0 3.98 402 310 A 37 ASP H A 36 PRO HBx 1.0 0.0 3.98 403 311 A 38 TYR H A 36 PRO HBy 1.0 0.0 5.08 404 311 A 38 TYR H A 36 PRO HBx 1.0 0.0 5.08 405 312 A 39 ALA H A 38 TYR HBy 1.0 0.0 3.88 406 312 A 39 ALA H A 38 TYR HBx 1.0 0.0 3.88 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 4 CYS H A 31 TYR O 1.0 0.0 2.0 2 2 A 4 CYS H A 31 TYR O 1.0 0.0 3.0 3 3 A 17 CYS H A 14 ASP O 1.0 0.0 2.0 4 4 A 14 ASP O A 17 CYS N 1.0 0.0 3.0 5 5 A 21 CYS H A 19 GLY O 1.0 0.0 2.0 6 6 A 19 GLY O A 21 CYS N 1.0 0.0 3.0 7 7 A 24 ARG H A 28 TYR O 1.0 0.0 2.0 8 8 A 28 TYR O A 24 ARG N 1.0 0.0 3.0 9 9 A 27 GLY H A 24 ARG O 1.0 0.0 2.0 10 10 A 24 ARG O A 27 GLY N 1.0 0.0 3.0 11 11 A 29 CYS H A 9 GLN O 1.0 0.0 2.0 12 12 A 29 CYS H A 9 GLN O 1.0 0.0 3.0 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 GLY C A 2 GLY N A 2 GLY CA A 2 GLY C 1.0 -84.3 -44.3 PHI 2 2 A 2 GLY C A 3 VAL N A 3 VAL CA A 3 VAL C 1.0 -150.0 -90.0 PHI 3 3 A 4 CYS N A 4 CYS CA A 4 CYS C A 5 PRO N 1.0 113.7 157.1 PSI 4 4 A 5 PRO N A 5 PRO CA A 5 PRO C A 6 LYS N 1.0 -51.5 -11.5 PSI 5 5 A 5 PRO C A 6 LYS N A 6 LYS CA A 6 LYS C 1.0 -90.3 -50.3 PHI 6 6 A 6 LYS C A 7 ILE N A 7 ILE CA A 7 ILE C 1.0 -150.0 -90.0 PHI 7 7 A 8 LEU C A 9 GLN N A 9 GLN CA A 9 GLN C 1.0 -166.8 -71.6 PHI 8 8 A 9 GLN N A 9 GLN CA A 9 GLN C A 10 ARG N 1.0 111.7 172.7 PSI 9 9 A 9 GLN C A 10 ARG N A 10 ARG CA A 10 ARG C 1.0 -157.1 -16.1 PHI 10 10 A 10 ARG N A 10 ARG CA A 10 ARG C A 11 CYS N 1.0 87.6 186.8 PSI 11 11 A 10 ARG C A 11 CYS N A 11 CYS CA A 11 CYS C 1.0 -166.2 -122.2 PHI 12 12 A 11 CYS N A 11 CYS CA A 11 CYS C A 12 ARG N 1.0 131.7 178.5 PSI 13 13 A 11 CYS N A 11 CYS CA A 11 CYS CB A 11 CYS SG 1.0 30.0 90.0 CHI1 14 14 A 11 CYS C A 12 ARG N A 12 ARG CA A 12 ARG C 1.0 -134.0 -47.2 PHI 15 15 A 12 ARG N A 12 ARG CA A 12 ARG C A 13 ARG N 1.0 -62.2 17.4 PSI 16 16 A 12 ARG C A 13 ARG N A 13 ARG CA A 13 ARG C 1.0 -180.3 -88.3 PHI 17 17 A 13 ARG N A 13 ARG CA A 13 ARG C A 14 ASP N 1.0 116.0 184.2 PSI 18 18 A 13 ARG N A 13 ARG CA A 13 ARG CB A 13 ARG CG 1.0 30.0 90.0 CHI1 19 19 A 13 ARG C A 14 ASP N A 14 ASP CA A 14 ASP C 1.0 -80.7 -40.7 PHI 20 20 A 14 ASP N A 14 ASP CA A 14 ASP C A 15 SER N 1.0 -57.5 -17.5 PSI 21 21 A 14 ASP C A 15 SER N A 15 SER CA A 15 SER C 1.0 -84.6 -44.6 PHI 22 22 A 15 SER N A 15 SER CA A 15 SER C A 16 ASP N 1.0 -53.1 -13.1 PSI 23 23 A 15 SER C A 16 ASP N A 16 ASP CA A 16 ASP C 1.0 -95.7 -53.5 PHI 24 24 A 16 ASP N A 16 ASP CA A 16 ASP C A 17 CYS N 1.0 -53.7 -13.7 PSI 25 25 A 16 ASP C A 17 CYS N A 17 CYS CA A 17 CYS C 1.0 -147.8 -29.2 PHI 26 26 A 17 CYS N A 17 CYS CA A 17 CYS C A 18 PRO N 1.0 54.1 171.1 PSI 27 27 A 19 GLY C A 20 ALA N A 20 ALA CA A 20 ALA C 1.0 -90.0 -30.0 PHI 28 28 A 20 ALA C A 21 CYS N A 21 CYS CA A 21 CYS C 1.0 -90.0 -30.0 PHI 29 29 A 21 CYS C A 22 ILE N A 22 ILE CA A 22 ILE C 1.0 -153.8 -113.8 PHI 30 30 A 22 ILE C A 23 CYS N A 23 CYS CA A 23 CYS C 1.0 -88.9 -48.9 PHI 31 31 A 23 CYS N A 23 CYS CA A 23 CYS CB A 23 CYS SG 1.0 150.0 210.0 CHI1 32 32 A 24 ARG C A 25 GLY N A 25 GLY CA A 25 GLY C 1.0 -82.9 -42.9 PHI 33 33 A 25 GLY N A 25 GLY CA A 25 GLY C A 26 ASN N 1.0 -61.5 -21.5 PSI 34 34 A 25 GLY C A 26 ASN N A 26 ASN CA A 26 ASN C 1.0 -86.8 -46.8 PHI 35 35 A 26 ASN N A 26 ASN CA A 26 ASN C A 27 GLY N 1.0 -55.4 -15.4 PSI 36 36 A 26 ASN N A 26 ASN CA A 26 ASN CB A 26 ASN CG 1.0 30.0 90.0 CHI1 37 37 A 28 TYR N A 28 TYR CA A 28 TYR CB A 28 TYR CG 1.0 -90.0 -30.0 CHI1 38 38 A 28 TYR C A 29 CYS N A 29 CYS CA A 29 CYS C 1.0 -100.1 -34.7 PHI 39 39 A 29 CYS N A 29 CYS CA A 29 CYS CB A 29 CYS SG 1.0 -90.0 -30.0 CHI1 40 40 A 29 CYS C A 30 GLY N A 30 GLY CA A 30 GLY C 1.0 -84.4 -44.4 PHI 41 41 A 30 GLY C A 31 TYR N A 31 TYR CA A 31 TYR C 1.0 -82.1 -42.1 PHI 42 42 A 31 TYR N A 31 TYR CA A 31 TYR CB A 31 TYR CG 1.0 -90.0 -30.0 CHI1 43 43 A 32 PRO C A 33 TYR N A 33 TYR CA A 33 TYR C 1.0 -88.6 -48.6 PHI 44 44 A 33 TYR N A 33 TYR CA A 33 TYR C A 34 ASP N 1.0 -55.0 -15.0 PSI 45 45 A 33 TYR C A 34 ASP N A 34 ASP CA A 34 ASP C 1.0 -94.0 -54.0 PHI 46 46 A 34 ASP N A 34 ASP CA A 34 ASP C A 35 VAL N 1.0 -47.5 2.3 PSI 47 47 A 34 ASP N A 34 ASP CA A 34 ASP CB A 34 ASP CG 1.0 30.0 90.0 CHI1 48 48 A 34 ASP C A 35 VAL N A 35 VAL CA A 35 VAL C 1.0 -115.6 -39.8 PHI 49 49 A 36 PRO N A 36 PRO CA A 36 PRO C A 37 ASP N 1.0 -51.9 -11.9 PSI 50 50 A 36 PRO C A 37 ASP N A 37 ASP CA A 37 ASP C 1.0 -91.2 -51.2 PHI 51 51 A 37 ASP N A 37 ASP CA A 37 ASP C A 38 TYR N 1.0 -39.2 1.6 PSI 52 52 A 37 ASP N A 37 ASP CA A 37 ASP CB A 37 ASP CG 1.0 30.0 90.0 CHI1 53 53 A 37 ASP C A 38 TYR N A 38 TYR CA A 38 TYR C 1.0 -150.0 -90.0 PHI stop_ save_