data_nef_c16210_2kgi 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 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 2 3 THR C 2 4 M3L N 2 4 M3L C 2 5 GLN N 1 3 CYS SG 3 2 ZN ZN 1 8 CYS SG 3 2 ZN ZN 1 21 CYS SG 3 1 ZN ZN 1 25 CYS SG 3 1 ZN ZN 1 30 HIS ND1 3 2 ZN ZN 1 33 CYS SG 3 2 ZN ZN 1 48 CYS SG 3 1 ZN ZN 1 51 CYS SG 3 1 ZN ZN 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 SER start . . 2 A 2 VAL middle . . 3 A 3 CYS middle -HG . 4 A 4 ALA middle . . 5 A 5 ALA middle . . 6 A 6 GLN middle . . 7 A 7 ASN middle . . 8 A 8 CYS middle -HG . 9 A 9 GLN middle . . 10 A 10 ARG middle . . 11 A 11 PRO middle . false 12 A 12 CYS middle . . 13 A 13 LYS middle . . 14 A 14 ASP middle . . 15 A 15 LYS middle . . 16 A 16 VAL middle . . 17 A 17 ASP middle . . 18 A 18 TRP middle . . 19 A 19 VAL middle . . 20 A 20 GLN middle . . 21 A 21 CYS middle -HG . 22 A 22 ASP middle . . 23 A 23 GLY middle . false 24 A 24 GLY middle . false 25 A 25 CYS middle -HG . 26 A 26 ASP middle . . 27 A 27 GLU middle . . 28 A 28 TRP middle . . 29 A 29 PHE middle . . 30 A 30 HIS middle -HD1 . 31 A 31 GLN middle . . 32 A 32 VAL middle . . 33 A 33 CYS middle -HG . 34 A 34 VAL middle . . 35 A 35 GLY middle . false 36 A 36 VAL middle . . 37 A 37 SER middle . . 38 A 38 PRO middle . false 39 A 39 GLU middle . . 40 A 40 MET middle . . 41 A 41 ALA middle . . 42 A 42 GLU middle . . 43 A 43 ASN middle . . 44 A 44 GLU middle . . 45 A 45 ASP middle . . 46 A 46 TYR middle . . 47 A 47 ILE middle . . 48 A 48 CYS middle -HG . 49 A 49 ILE middle . . 50 A 50 ASN middle . . 51 A 51 CYS middle -HG . 52 A 52 ALA end . . 53 B 301 ALA start . . 54 B 302 ARG middle . . 55 B 303 THR middle -OXT . 56 B 304 M3L middle -H2,-OXT . 57 B 305 GLN middle -H2 . 58 B 306 THR middle . . 59 B 307 ALA middle . . 60 B 308 ARG middle . . 61 B 309 LYS end . . 62 C 1 ZN . . . 63 C 2 ZN . . . stop_ save_ save_assigned_chem_shift_list_1 _nef_chemical_shift_list.sf_category nef_chemical_shift_list _nef_chemical_shift_list.sf_framecode assigned_chem_shift_list_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 SER C C 13 173.175 0.15 A 1 SER CB C 13 65.073 0.15 A 2 VAL H H 1 8.368 0.05 A 2 VAL HA H 1 5.250 0.05 A 2 VAL HB H 1 2.150 0.05 A 2 VAL HGx% H 1 1.139 0.05 A 2 VAL HGy% H 1 1.014 0.05 A 2 VAL C C 13 176.070 0.15 A 2 VAL CA C 13 60.705 0.15 A 2 VAL CB C 13 34.398 0.15 A 2 VAL CGy C 13 21.456 0.15 A 2 VAL CGx C 13 20.671 0.15 A 2 VAL N N 15 119.964 0.15 A 3 CYS H H 1 9.183 0.05 A 3 CYS HA H 1 5.172 0.05 A 3 CYS HBx H 1 0.941 0.05 A 3 CYS HBy H 1 3.174 0.05 A 3 CYS C C 13 173.772 0.15 A 3 CYS CA C 13 56.558 0.15 A 3 CYS CB C 13 32.206 0.15 A 3 CYS N N 15 128.120 0.15 A 4 ALA H H 1 7.110 0.05 A 4 ALA HA H 1 4.234 0.05 A 4 ALA HB% H 1 0.800 0.05 A 4 ALA C C 13 177.661 0.15 A 4 ALA CA C 13 52.987 0.15 A 4 ALA CB C 13 19.004 0.15 A 4 ALA N N 15 117.697 0.15 A 5 ALA H H 1 9.154 0.05 A 5 ALA HA H 1 4.565 0.05 A 5 ALA HB% H 1 1.558 0.05 A 5 ALA C C 13 177.851 0.15 A 5 ALA CA C 13 53.029 0.15 A 5 ALA CB C 13 19.533 0.15 A 5 ALA N N 15 125.563 0.15 A 6 GLN H H 1 8.946 0.05 A 6 GLN HA H 1 4.098 0.05 A 6 GLN HBx H 1 2.080 0.05 A 6 GLN HBy H 1 2.145 0.05 A 6 GLN HE2y H 1 7.666 0.05 A 6 GLN HE2x H 1 6.922 0.05 A 6 GLN HGx H 1 2.475 0.05 A 6 GLN HGy H 1 2.533 0.05 A 6 GLN C C 13 176.708 0.15 A 6 GLN CA C 13 58.555 0.15 A 6 GLN CB C 13 28.397 0.15 A 6 GLN CG C 13 34.015 0.15 A 6 GLN N N 15 122.944 0.15 A 6 GLN NE2 N 15 112.620 0.15 A 7 ASN H H 1 8.399 0.05 A 7 ASN HA H 1 4.848 0.05 A 7 ASN HBx H 1 2.784 0.05 A 7 ASN HBy H 1 2.829 0.05 A 7 ASN HD2y H 1 7.638 0.05 A 7 ASN HD2x H 1 6.925 0.05 A 7 ASN C C 13 173.923 0.15 A 7 ASN CA C 13 51.808 0.15 A 7 ASN CB C 13 37.850 0.15 A 7 ASN N N 15 115.700 0.15 A 7 ASN ND2 N 15 112.496 0.15 A 8 CYS H H 1 7.655 0.05 A 8 CYS HA H 1 4.947 0.05 A 8 CYS HBx H 1 2.906 0.05 A 8 CYS HBy H 1 3.406 0.05 A 8 CYS C C 13 177.267 0.15 A 8 CYS CA C 13 59.479 0.15 A 8 CYS CB C 13 29.085 0.15 A 8 CYS N N 15 122.410 0.15 A 9 GLN H H 1 9.901 0.05 A 9 GLN HA H 1 4.193 0.05 A 9 GLN HBx H 1 1.830 0.05 A 9 GLN HBy H 1 2.294 0.05 A 9 GLN HE2x H 1 6.635 0.05 A 9 GLN HE2y H 1 7.592 0.05 A 9 GLN HGx H 1 2.511 0.05 A 9 GLN HGy H 1 2.587 0.05 A 9 GLN C C 13 175.088 0.15 A 9 GLN CA C 13 56.730 0.15 A 9 GLN CB C 13 28.833 0.15 A 9 GLN CG C 13 34.152 0.15 A 9 GLN N N 15 133.116 0.15 A 9 GLN NE2 N 15 111.795 0.15 A 10 ARG H H 1 10.013 0.05 A 10 ARG HA H 1 4.138 0.05 A 10 ARG HBx H 1 1.691 0.05 A 10 ARG HBy H 1 1.929 0.05 A 10 ARG HDx H 1 3.179 0.05 A 10 ARG HGy H 1 1.655 0.05 A 10 ARG HGx H 1 1.621 0.05 A 10 ARG CA C 13 55.426 0.15 A 10 ARG CB C 13 28.647 0.15 A 10 ARG CD C 13 44.015 0.15 A 10 ARG CG C 13 28.032 0.15 A 10 ARG N N 15 121.692 0.15 A 11 PRO HA H 1 4.178 0.05 A 11 PRO HBx H 1 1.574 0.05 A 11 PRO HBy H 1 1.962 0.05 A 11 PRO HDx H 1 2.774 0.05 A 11 PRO HDy H 1 2.895 0.05 A 11 PRO HGy H 1 0.997 0.05 A 11 PRO HGx H 1 0.956 0.05 A 11 PRO C C 13 177.355 0.15 A 11 PRO CA C 13 63.005 0.15 A 11 PRO CB C 13 31.662 0.15 A 11 PRO CD C 13 51.275 0.15 A 11 PRO CG C 13 26.892 0.15 A 12 CYS H H 1 8.662 0.05 A 12 CYS HA H 1 4.629 0.05 A 12 CYS HBx H 1 2.787 0.05 A 12 CYS HBy H 1 2.870 0.05 A 12 CYS C C 13 173.972 0.15 A 12 CYS CA C 13 58.103 0.15 A 12 CYS CB C 13 27.951 0.15 A 12 CYS N N 15 120.690 0.15 A 13 LYS H H 1 7.138 0.05 A 13 LYS HA H 1 4.406 0.05 A 13 LYS HBx H 1 1.654 0.05 A 13 LYS HBy H 1 1.962 0.05 A 13 LYS HDx H 1 1.716 0.05 A 13 LYS HEx H 1 3.037 0.05 A 13 LYS HGx H 1 1.397 0.05 A 13 LYS HGy H 1 1.451 0.05 A 13 LYS C C 13 174.846 0.15 A 13 LYS CA C 13 55.401 0.15 A 13 LYS CB C 13 34.650 0.15 A 13 LYS CD C 13 29.129 0.15 A 13 LYS CE C 13 42.169 0.15 A 13 LYS CG C 13 24.877 0.15 A 13 LYS N N 15 121.573 0.15 A 14 ASP H H 1 8.395 0.05 A 14 ASP HA H 1 4.301 0.05 A 14 ASP HBx H 1 2.659 0.05 A 14 ASP HBy H 1 2.767 0.05 A 14 ASP C C 13 176.114 0.15 A 14 ASP CA C 13 57.107 0.15 A 14 ASP CB C 13 40.801 0.15 A 14 ASP N N 15 118.919 0.15 A 15 LYS H H 1 7.593 0.05 A 15 LYS HA H 1 4.818 0.05 A 15 LYS HBx H 1 1.528 0.05 A 15 LYS HBy H 1 1.680 0.05 A 15 LYS HDx H 1 1.563 0.05 A 15 LYS HDy H 1 1.653 0.05 A 15 LYS HEx H 1 2.941 0.05 A 15 LYS HGx H 1 1.265 0.05 A 15 LYS HGy H 1 1.348 0.05 A 15 LYS C C 13 175.145 0.15 A 15 LYS CA C 13 55.491 0.15 A 15 LYS CB C 13 34.485 0.15 A 15 LYS CD C 13 29.227 0.15 A 15 LYS CE C 13 42.144 0.15 A 15 LYS CG C 13 24.816 0.15 A 15 LYS N N 15 117.259 0.15 A 16 VAL H H 1 8.811 0.05 A 16 VAL HA H 1 4.083 0.05 A 16 VAL HB H 1 1.994 0.05 A 16 VAL HGx% H 1 0.664 0.05 A 16 VAL HGy% H 1 0.413 0.05 A 16 VAL C C 13 174.356 0.15 A 16 VAL CA C 13 61.679 0.15 A 16 VAL CB C 13 34.315 0.15 A 16 VAL CGx C 13 21.802 0.15 A 16 VAL CGy C 13 22.213 0.15 A 16 VAL N N 15 123.375 0.15 A 17 ASP H H 1 7.938 0.05 A 17 ASP HA H 1 5.639 0.05 A 17 ASP HBx H 1 2.414 0.05 A 17 ASP HBy H 1 2.842 0.05 A 17 ASP C C 13 177.550 0.15 A 17 ASP CA C 13 54.991 0.15 A 17 ASP CB C 13 43.020 0.15 A 17 ASP N N 15 124.698 0.15 A 18 TRP H H 1 9.636 0.05 A 18 TRP HA H 1 5.793 0.05 A 18 TRP HBy H 1 3.766 0.05 A 18 TRP HBx H 1 3.015 0.05 A 18 TRP HD1 H 1 7.444 0.05 A 18 TRP HE1 H 1 10.879 0.05 A 18 TRP HE3 H 1 7.302 0.05 A 18 TRP HH2 H 1 6.846 0.05 A 18 TRP HZ2 H 1 7.442 0.05 A 18 TRP HZ3 H 1 6.527 0.05 A 18 TRP C C 13 176.051 0.15 A 18 TRP CA C 13 56.881 0.15 A 18 TRP CB C 13 34.097 0.15 A 18 TRP CD1 C 13 128.127 0.15 A 18 TRP CE3 C 13 119.926 0.15 A 18 TRP CH2 C 13 124.852 0.15 A 18 TRP CZ2 C 13 114.393 0.15 A 18 TRP CZ3 C 13 122.249 0.15 A 18 TRP N N 15 123.330 0.15 A 18 TRP NE1 N 15 135.184 0.15 A 19 VAL H H 1 10.592 0.05 A 19 VAL HA H 1 5.409 0.05 A 19 VAL HB H 1 1.753 0.05 A 19 VAL HGx% H 1 0.938 0.05 A 19 VAL HGy% H 1 0.368 0.05 A 19 VAL C C 13 170.168 0.15 A 19 VAL CA C 13 60.297 0.15 A 19 VAL CB C 13 36.269 0.15 A 19 VAL CGy C 13 23.104 0.15 A 19 VAL CGx C 13 18.503 0.15 A 19 VAL N N 15 122.558 0.15 A 20 GLN H H 1 8.359 0.05 A 20 GLN HA H 1 4.728 0.05 A 20 GLN HBy H 1 1.182 0.05 A 20 GLN HBx H 1 -0.992 0.05 A 20 GLN HE2x H 1 5.969 0.05 A 20 GLN HE2y H 1 6.871 0.05 A 20 GLN HGy H 1 1.732 0.05 A 20 GLN HGx H 1 0.500 0.05 A 20 GLN C C 13 176.280 0.15 A 20 GLN CA C 13 53.251 0.15 A 20 GLN CB C 13 28.640 0.15 A 20 GLN CG C 13 32.150 0.15 A 20 GLN N N 15 132.425 0.15 A 20 GLN NE2 N 15 104.074 0.15 A 21 CYS H H 1 8.618 0.05 A 21 CYS HA H 1 4.601 0.05 A 21 CYS HBy H 1 3.437 0.05 A 21 CYS HBx H 1 3.136 0.05 A 21 CYS C C 13 177.580 0.15 A 21 CYS CA C 13 61.339 0.15 A 21 CYS CB C 13 32.597 0.15 A 21 CYS N N 15 128.017 0.15 A 22 ASP H H 1 10.211 0.05 A 22 ASP HA H 1 4.926 0.05 A 22 ASP HBx H 1 2.340 0.05 A 22 ASP HBy H 1 2.902 0.05 A 22 ASP C C 13 177.366 0.15 A 22 ASP CA C 13 56.782 0.15 A 22 ASP CB C 13 43.715 0.15 A 22 ASP N N 15 128.881 0.15 A 23 GLY H H 1 11.136 0.05 A 23 GLY HAx H 1 3.556 0.05 A 23 GLY HAy H 1 4.026 0.05 A 23 GLY C C 13 173.584 0.15 A 23 GLY CA C 13 45.651 0.15 A 23 GLY N N 15 117.638 0.15 A 24 GLY H H 1 8.906 0.05 A 24 GLY HAx H 1 3.451 0.05 A 24 GLY HAy H 1 4.722 0.05 A 24 GLY C C 13 175.467 0.15 A 24 GLY CA C 13 45.165 0.15 A 24 GLY N N 15 109.634 0.15 A 25 CYS H H 1 7.599 0.05 A 25 CYS HA H 1 4.450 0.05 A 25 CYS HBy H 1 3.217 0.05 A 25 CYS HBx H 1 2.681 0.05 A 25 CYS C C 13 175.747 0.15 A 25 CYS CA C 13 60.192 0.15 A 25 CYS CB C 13 30.266 0.15 A 25 CYS N N 15 119.707 0.15 A 26 ASP H H 1 8.156 0.05 A 26 ASP HA H 1 4.364 0.05 A 26 ASP HBy H 1 2.982 0.05 A 26 ASP HBx H 1 2.701 0.05 A 26 ASP C C 13 175.426 0.15 A 26 ASP CA C 13 56.106 0.15 A 26 ASP CB C 13 40.889 0.15 A 26 ASP N N 15 118.432 0.15 A 27 GLU H H 1 9.181 0.05 A 27 GLU HA H 1 4.379 0.05 A 27 GLU HBx H 1 1.569 0.05 A 27 GLU HBy H 1 2.374 0.05 A 27 GLU HGx H 1 2.177 0.05 A 27 GLU HGy H 1 2.414 0.05 A 27 GLU C C 13 175.329 0.15 A 27 GLU CA C 13 58.179 0.15 A 27 GLU CB C 13 30.604 0.15 A 27 GLU CG C 13 36.989 0.15 A 27 GLU N N 15 122.798 0.15 A 28 TRP H H 1 8.472 0.05 A 28 TRP HA H 1 4.934 0.05 A 28 TRP HBx H 1 2.969 0.05 A 28 TRP HBy H 1 3.186 0.05 A 28 TRP HD1 H 1 7.242 0.05 A 28 TRP HE1 H 1 10.197 0.05 A 28 TRP HE3 H 1 7.450 0.05 A 28 TRP HH2 H 1 6.670 0.05 A 28 TRP HZ2 H 1 7.266 0.05 A 28 TRP HZ3 H 1 6.690 0.05 A 28 TRP C C 13 175.838 0.15 A 28 TRP CA C 13 57.313 0.15 A 28 TRP CB C 13 31.956 0.15 A 28 TRP CD1 C 13 127.659 0.15 A 28 TRP CE3 C 13 118.748 0.15 A 28 TRP CH2 C 13 123.446 0.15 A 28 TRP CZ2 C 13 116.821 0.15 A 28 TRP CZ3 C 13 122.719 0.15 A 28 TRP N N 15 117.567 0.15 A 28 TRP NE1 N 15 131.536 0.15 A 29 PHE H H 1 9.792 0.05 A 29 PHE HA H 1 4.865 0.05 A 29 PHE HBx H 1 2.773 0.05 A 29 PHE HBy H 1 3.023 0.05 A 29 PHE HD2 H 1 7.277 0.05 A 29 PHE HE1 H 1 7.619 0.05 A 29 PHE HZ H 1 7.190 0.05 A 29 PHE C C 13 176.573 0.15 A 29 PHE CA C 13 56.788 0.15 A 29 PHE CB C 13 42.755 0.15 A 29 PHE CD2 C 13 132.786 0.15 A 29 PHE CE1 C 13 130.543 0.15 A 29 PHE CZ C 13 131.485 0.15 A 29 PHE N N 15 120.754 0.15 A 30 HIS H H 1 9.889 0.05 A 30 HIS HA H 1 4.383 0.05 A 30 HIS HBx H 1 3.013 0.05 A 30 HIS HBy H 1 4.399 0.05 A 30 HIS HE1 H 1 7.598 0.05 A 30 HIS C C 13 177.229 0.15 A 30 HIS CA C 13 57.127 0.15 A 30 HIS CB C 13 29.589 0.15 A 30 HIS CE1 C 13 137.967 0.15 A 30 HIS N N 15 124.925 0.15 A 31 GLN H H 1 8.636 0.05 A 31 GLN HA H 1 3.563 0.05 A 31 GLN HBx H 1 1.638 0.05 A 31 GLN HBy H 1 2.505 0.05 A 31 GLN HE2y H 1 7.355 0.05 A 31 GLN HE2x H 1 6.435 0.05 A 31 GLN HGx H 1 1.704 0.05 A 31 GLN HGy H 1 1.855 0.05 A 31 GLN C C 13 178.836 0.15 A 31 GLN CA C 13 60.702 0.15 A 31 GLN CB C 13 26.688 0.15 A 31 GLN CG C 13 35.552 0.15 A 31 GLN N N 15 124.356 0.15 A 31 GLN NE2 N 15 106.419 0.15 A 32 VAL H H 1 8.975 0.05 A 32 VAL HA H 1 4.096 0.05 A 32 VAL HB H 1 2.110 0.05 A 32 VAL HGx% H 1 1.006 0.05 A 32 VAL HGy% H 1 0.959 0.05 A 32 VAL CA C 13 64.568 0.15 A 32 VAL CB C 13 31.689 0.15 A 32 VAL CGy C 13 20.754 0.15 A 32 VAL CGx C 13 20.736 0.15 A 32 VAL N N 15 114.507 0.15 A 33 CYS H H 1 6.770 0.05 A 33 CYS HA H 1 4.139 0.05 A 33 CYS HBx H 1 3.087 0.05 A 33 CYS HBy H 1 3.168 0.05 A 33 CYS C C 13 177.175 0.15 A 33 CYS CA C 13 62.799 0.15 A 33 CYS CB C 13 29.256 0.15 A 33 CYS N N 15 120.275 0.15 A 34 VAL H H 1 7.144 0.05 A 34 VAL HA H 1 4.599 0.05 A 34 VAL HB H 1 2.505 0.05 A 34 VAL HGx% H 1 0.471 0.05 A 34 VAL HGy% H 1 0.812 0.05 A 34 VAL C C 13 176.099 0.15 A 34 VAL CA C 13 60.218 0.15 A 34 VAL CB C 13 31.918 0.15 A 34 VAL CGx C 13 17.854 0.15 A 34 VAL CGy C 13 23.132 0.15 A 34 VAL N N 15 106.458 0.15 A 35 GLY H H 1 7.519 0.05 A 35 GLY HAx H 1 3.897 0.05 A 35 GLY HAy H 1 3.954 0.05 A 35 GLY C C 13 174.669 0.15 A 35 GLY CA C 13 47.173 0.15 A 35 GLY N N 15 110.261 0.15 A 36 VAL H H 1 7.556 0.05 A 36 VAL HA H 1 4.480 0.05 A 36 VAL HB H 1 1.681 0.05 A 36 VAL HGx% H 1 0.775 0.05 A 36 VAL HGy% H 1 0.704 0.05 A 36 VAL C C 13 174.103 0.15 A 36 VAL CA C 13 60.273 0.15 A 36 VAL CB C 13 34.388 0.15 A 36 VAL CGx C 13 21.516 0.15 A 36 VAL CGy C 13 21.917 0.15 A 36 VAL N N 15 117.579 0.15 A 37 SER H H 1 8.097 0.05 A 37 SER HA H 1 4.846 0.05 A 37 SER HBy H 1 4.302 0.05 A 37 SER HBx H 1 3.964 0.05 A 37 SER CA C 13 55.675 0.15 A 37 SER CB C 13 63.614 0.15 A 37 SER N N 15 122.439 0.15 A 38 PRO HA H 1 4.467 0.05 A 38 PRO HBx H 1 1.908 0.05 A 38 PRO HBy H 1 2.452 0.05 A 38 PRO HDx H 1 3.879 0.05 A 38 PRO HDy H 1 3.982 0.05 A 38 PRO HGx H 1 2.136 0.05 A 38 PRO C C 13 179.393 0.15 A 38 PRO CA C 13 65.685 0.15 A 38 PRO CB C 13 32.027 0.15 A 38 PRO CD C 13 50.526 0.15 A 38 PRO CG C 13 27.924 0.15 A 39 GLU H H 1 8.536 0.05 A 39 GLU HA H 1 4.080 0.05 A 39 GLU HBy H 1 2.019 0.05 A 39 GLU HBx H 1 1.964 0.05 A 39 GLU HGx H 1 2.274 0.05 A 39 GLU HGy H 1 2.359 0.05 A 39 GLU C C 13 178.722 0.15 A 39 GLU CA C 13 59.711 0.15 A 39 GLU CB C 13 28.947 0.15 A 39 GLU CG C 13 36.836 0.15 A 39 GLU N N 15 116.083 0.15 A 40 MET H H 1 7.578 0.05 A 40 MET HA H 1 4.224 0.05 A 40 MET HBx H 1 2.175 0.05 A 40 MET HGx H 1 2.573 0.05 A 40 MET HGy H 1 2.609 0.05 A 40 MET C C 13 178.433 0.15 A 40 MET CA C 13 58.112 0.15 A 40 MET CB C 13 33.685 0.15 A 40 MET CG C 13 32.135 0.15 A 40 MET N N 15 119.520 0.15 A 41 ALA H H 1 8.324 0.05 A 41 ALA HA H 1 3.975 0.05 A 41 ALA HB% H 1 1.258 0.05 A 41 ALA C C 13 177.857 0.15 A 41 ALA CA C 13 54.797 0.15 A 41 ALA CB C 13 18.982 0.15 A 41 ALA N N 15 121.259 0.15 A 42 GLU H H 1 7.833 0.05 A 42 GLU HA H 1 4.273 0.05 A 42 GLU HBx H 1 2.032 0.05 A 42 GLU HGy H 1 2.426 0.05 A 42 GLU HGx H 1 2.378 0.05 A 42 GLU C C 13 178.431 0.15 A 42 GLU CA C 13 58.268 0.15 A 42 GLU CB C 13 30.338 0.15 A 42 GLU CG C 13 36.440 0.15 A 42 GLU N N 15 112.040 0.15 A 43 ASN H H 1 7.688 0.05 A 43 ASN HA H 1 4.764 0.05 A 43 ASN HBy H 1 2.858 0.05 A 43 ASN HBx H 1 2.851 0.05 A 43 ASN HD2x H 1 7.092 0.05 A 43 ASN HD2y H 1 7.800 0.05 A 43 ASN C C 13 174.879 0.15 A 43 ASN CA C 13 54.854 0.15 A 43 ASN CB C 13 41.148 0.15 A 43 ASN N N 15 113.488 0.15 A 43 ASN ND2 N 15 114.412 0.15 A 44 GLU H H 1 7.861 0.05 A 44 GLU HA H 1 4.777 0.05 A 44 GLU HBy H 1 2.179 0.05 A 44 GLU HBx H 1 2.001 0.05 A 44 GLU HGx H 1 2.289 0.05 A 44 GLU HGy H 1 2.317 0.05 A 44 GLU C C 13 176.482 0.15 A 44 GLU CA C 13 54.576 0.15 A 44 GLU CB C 13 32.781 0.15 A 44 GLU CG C 13 35.963 0.15 A 44 GLU N N 15 118.109 0.15 A 45 ASP H H 1 8.707 0.05 A 45 ASP HA H 1 4.755 0.05 A 45 ASP HBx H 1 2.474 0.05 A 45 ASP C C 13 176.643 0.15 A 45 ASP CA C 13 54.764 0.15 A 45 ASP CB C 13 40.807 0.15 A 45 ASP N N 15 123.334 0.15 A 46 TYR H H 1 9.868 0.05 A 46 TYR HA H 1 4.671 0.05 A 46 TYR HBx H 1 2.800 0.05 A 46 TYR HBy H 1 2.869 0.05 A 46 TYR HD1 H 1 6.727 0.05 A 46 TYR HE1 H 1 6.114 0.05 A 46 TYR C C 13 172.045 0.15 A 46 TYR CA C 13 58.409 0.15 A 46 TYR CB C 13 40.085 0.15 A 46 TYR CD1 C 13 132.370 0.15 A 46 TYR CE1 C 13 117.372 0.15 A 46 TYR N N 15 124.561 0.15 A 47 ILE H H 1 7.520 0.05 A 47 ILE HA H 1 4.344 0.05 A 47 ILE HB H 1 1.574 0.05 A 47 ILE HD1% H 1 0.643 0.05 A 47 ILE HG1x H 1 0.993 0.05 A 47 ILE HG1y H 1 1.252 0.05 A 47 ILE HG2% H 1 0.691 0.05 A 47 ILE C C 13 174.691 0.15 A 47 ILE CA C 13 58.279 0.15 A 47 ILE CB C 13 37.652 0.15 A 47 ILE CD1 C 13 11.260 0.15 A 47 ILE CG1 C 13 26.771 0.15 A 47 ILE CG2 C 13 17.728 0.15 A 47 ILE N N 15 128.737 0.15 A 48 CYS H H 1 9.142 0.05 A 48 CYS HA H 1 4.126 0.05 A 48 CYS HBx H 1 2.536 0.05 A 48 CYS HBy H 1 3.097 0.05 A 48 CYS C C 13 175.153 0.15 A 48 CYS CA C 13 58.302 0.15 A 48 CYS CB C 13 32.494 0.15 A 48 CYS N N 15 130.912 0.15 A 49 ILE H H 1 7.748 0.05 A 49 ILE HA H 1 3.956 0.05 A 49 ILE HB H 1 1.885 0.05 A 49 ILE HD1% H 1 0.940 0.05 A 49 ILE HG1y H 1 1.464 0.05 A 49 ILE HG1x H 1 1.274 0.05 A 49 ILE HG2% H 1 0.983 0.05 A 49 ILE C C 13 177.115 0.15 A 49 ILE CA C 13 63.096 0.15 A 49 ILE CB C 13 38.630 0.15 A 49 ILE CD1 C 13 14.168 0.15 A 49 ILE CG1 C 13 27.718 0.15 A 49 ILE CG2 C 13 17.591 0.15 A 49 ILE N N 15 113.518 0.15 A 50 ASN H H 1 8.859 0.05 A 50 ASN HA H 1 4.709 0.05 A 50 ASN HBx H 1 2.855 0.05 A 50 ASN HBy H 1 3.033 0.05 A 50 ASN HD2x H 1 7.155 0.05 A 50 ASN HD2y H 1 8.291 0.05 A 50 ASN C C 13 176.868 0.15 A 50 ASN CA C 13 55.433 0.15 A 50 ASN CB C 13 39.690 0.15 A 50 ASN N N 15 121.721 0.15 A 50 ASN ND2 N 15 116.360 0.15 A 51 CYS H H 1 8.213 0.05 A 51 CYS HA H 1 4.113 0.05 A 51 CYS HBx H 1 2.697 0.05 A 51 CYS HBy H 1 2.974 0.05 A 51 CYS C C 13 174.832 0.15 A 51 CYS CA C 13 62.048 0.15 A 51 CYS CB C 13 31.516 0.15 A 51 CYS N N 15 123.810 0.15 A 52 ALA H H 1 7.258 0.05 A 52 ALA HA H 1 3.798 0.05 A 52 ALA HB% H 1 1.231 0.05 A 52 ALA CA C 13 54.913 0.15 A 52 ALA CB C 13 19.355 0.15 A 52 ALA N N 15 128.008 0.15 B 301 ALA HA H 1 4.632 0.05 B 301 ALA HB% H 1 1.889 0.05 B 302 ARG H H 1 9.878 0.05 B 302 ARG HGx H 1 1.595 0.05 B 303 THR H H 1 8.231 0.05 B 303 THR HA H 1 5.501 0.05 B 303 THR HB H 1 4.531 0.05 B 303 THR HG2% H 1 1.244 0.05 B 304 M3L H H 1 7.807 0.05 B 304 M3L HA H 1 4.755 0.05 B 304 M3L HB2 H 1 0.524 0.05 B 304 M3L HB3 H 1 0.947 0.05 B 304 M3L HD2 H 1 0.106 0.05 B 304 M3L HD3 H 1 0.699 0.05 B 304 M3L HE2 H 1 1.598 0.05 B 304 M3L HG2 H 1 0.292 0.05 B 305 GLN H H 1 8.838 0.05 B 305 GLN HA H 1 5.846 0.05 B 305 GLN HBx H 1 1.985 0.05 B 305 GLN HE2y H 1 8.693 0.05 B 305 GLN HE2x H 1 6.850 0.05 B 305 GLN HGx H 1 2.059 0.05 B 305 GLN HGy H 1 2.405 0.05 B 306 THR H H 1 9.354 0.05 B 306 THR HA H 1 4.727 0.05 B 306 THR HB H 1 4.463 0.05 B 306 THR HG2% H 1 0.946 0.05 B 307 ALA H H 1 8.532 0.05 B 307 ALA HA H 1 5.005 0.05 B 307 ALA HB% H 1 1.445 0.05 B 308 ARG H H 1 8.229 0.05 B 308 ARG HA H 1 4.472 0.05 B 308 ARG HBy H 1 1.843 0.05 B 308 ARG HBx H 1 1.639 0.05 B 308 ARG HDx H 1 3.160 0.05 B 308 ARG HGx H 1 1.574 0.05 B 309 LYS H H 1 7.983 0.05 B 309 LYS HA H 1 4.205 0.05 B 309 LYS HBx H 1 1.828 0.05 B 309 LYS HDx H 1 1.703 0.05 B 309 LYS HEx H 1 2.977 0.05 B 309 LYS HGx H 1 1.361 0.05 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 2 VAL HA A 2 VAL HB 1.0 0.0 4.42 2 2 A 2 VAL HA A 2 VAL HGx% 1.0 0.0 3.81 3 3 A 2 VAL HA A 2 VAL HGy% 1.0 0.0 4.08 4 4 A 2 VAL HA A 10 ARG HGx 1.0 0.0 4.08 5 4 A 2 VAL HA A 10 ARG HGy 1.0 0.0 4.08 6 5 A 2 VAL HA A 11 PRO HDx 1.0 0.0 4.08 7 6 A 2 VAL HA A 30 HIS HE1 1.0 0.0 3.61 8 7 A 2 VAL HA A 3 CYS H 1.0 0.0 3.61 9 8 A 2 VAL HB A 2 VAL HGy% 1.0 0.0 3.93 10 9 A 2 VAL HB A 3 CYS H 1.0 0.0 3.76 11 10 A 2 VAL HB A 2 VAL HGx% 1.0 0.0 4.94 12 11 A 2 VAL HGx% A 3 CYS H 1.0 0.0 4.73 13 12 A 2 VAL HGx% A 8 CYS HBx 1.0 0.0 5.17 14 13 A 2 VAL HGx% A 8 CYS HBy 1.0 0.0 5.50 15 14 A 3 CYS HA A 18 TRP HH2 1.0 0.0 5.00 16 15 A 3 CYS HA A 18 TRP HZ3 1.0 0.0 4.13 17 16 A 3 CYS HA A 3 CYS HBy 1.0 0.0 4.40 18 17 A 3 CYS HA A 3 CYS HBx 1.0 0.0 4.77 19 18 A 3 CYS HA A 4 ALA H 1.0 0.0 4.12 20 19 A 18 TRP HZ3 A 3 CYS HBy 1.0 0.0 4.53 21 20 A 3 CYS HBy A 30 HIS H 1.0 0.0 5.38 22 21 A 3 CYS HBy A 3 CYS HBx 1.0 0.0 3.92 23 22 A 3 CYS HBy A 4 ALA H 1.0 0.0 3.82 24 23 A 18 TRP HZ3 A 3 CYS HBx 1.0 0.0 4.54 25 24 A 3 CYS HBx A 28 TRP HA 1.0 0.0 5.33 26 25 A 3 CYS HBx A 28 TRP HBy 1.0 0.0 4.00 27 26 A 3 CYS HBx A 30 HIS H 1.0 0.0 4.38 28 27 A 3 CYS HBx A 4 ALA H 1.0 0.0 4.34 29 28 A 30 HIS HE1 A 3 CYS H 1.0 0.0 4.28 30 29 A 3 CYS HBy A 3 CYS H 1.0 0.0 5.50 31 30 A 3 CYS HBx A 3 CYS H 1.0 0.0 5.18 32 31 A 8 CYS HBx A 3 CYS H 1.0 0.0 5.44 33 32 A 8 CYS HBy A 3 CYS H 1.0 0.0 5.27 34 33 A 4 ALA HA A 5 ALA H 1.0 0.0 4.91 35 34 A 4 ALA HB% A 27 GLU HBy 1.0 0.0 4.61 36 35 A 4 ALA HB% A 27 GLU HBx 1.0 0.0 4.56 37 36 A 4 ALA HB% A 27 GLU HGy 1.0 0.0 5.50 38 37 A 4 ALA HB% A 27 GLU HGx 1.0 0.0 5.50 39 38 A 4 ALA HB% A 28 TRP H 1.0 0.0 4.81 40 39 A 4 ALA HB% A 29 PHE HD% 1.0 0.0 5.25 41 40 A 4 ALA HA A 4 ALA HB% 1.0 0.0 3.62 42 41 A 4 ALA HB% A 5 ALA H 1.0 0.0 4.23 43 42 A 18 TRP HZ3 A 4 ALA H 1.0 0.0 5.26 44 43 A 29 PHE HA A 4 ALA H 1.0 0.0 4.39 45 44 A 4 ALA H A 30 HIS H 1.0 0.0 5.50 46 45 A 4 ALA HA A 4 ALA H 1.0 0.0 4.28 47 46 A 4 ALA HB% A 4 ALA H 1.0 0.0 3.43 48 47 A 5 ALA HB% A 4 ALA H 1.0 0.0 5.45 49 48 A 4 ALA H A 5 ALA H 1.0 0.0 4.30 50 49 A 29 PHE HD% A 5 ALA HA 1.0 0.0 4.67 51 50 A 5 ALA HB% A 5 ALA HA 1.0 0.0 3.78 52 51 A 5 ALA HA A 6 GLN H 1.0 0.0 3.82 53 52 A 29 PHE HD% A 5 ALA HB% 1.0 0.0 5.13 54 53 A 5 ALA HB% A 33 CYS HBy 1.0 0.0 5.03 55 54 A 5 ALA HB% A 33 CYS HBx 1.0 0.0 5.03 56 55 A 5 ALA HB% A 34 VAL HGy% 1.0 0.0 3.99 57 56 A 5 ALA HB% A 6 GLN H 1.0 0.0 4.53 58 57 A 5 ALA HB% A 7 ASN H 1.0 0.0 4.26 59 58 A 5 ALA HB% A 8 CYS H 1.0 0.0 4.74 60 59 A 5 ALA HB% A 8 CYS HA 1.0 0.0 4.75 61 60 A 8 CYS HBy A 5 ALA HB% 1.0 0.0 5.38 62 61 A 29 PHE HD% A 5 ALA H 1.0 0.0 5.53 63 62 A 5 ALA HA A 5 ALA H 1.0 0.0 4.23 64 63 A 5 ALA HB% A 5 ALA H 1.0 0.0 3.30 65 64 A 6 GLN HA A 6 GLN HBy 1.0 0.0 4.29 66 65 A 6 GLN HA A 6 GLN HBx 1.0 0.0 5.16 67 66 A 6 GLN HA A 7 ASN HBx 1.0 0.0 5.24 68 67 A 6 GLN HA A 7 ASN H 1.0 0.0 4.25 69 68 A 6 GLN HBy A 6 GLN HGx 1.0 0.0 4.08 70 69 A 6 GLN HBx A 7 ASN H 1.0 0.0 4.54 71 70 A 6 GLN HGx A 6 GLN HE2x 1.0 0.0 5.27 72 71 A 6 GLN HA A 6 GLN H 1.0 0.0 4.55 73 72 A 6 GLN HBx A 6 GLN H 1.0 0.0 4.14 74 73 A 6 GLN HGx A 6 GLN H 1.0 0.0 5.37 75 74 A 6 GLN H A 7 ASN H 1.0 0.0 4.64 76 75 A 7 ASN HA A 7 ASN HBy 1.0 0.0 4.36 77 76 A 7 ASN HBx A 7 ASN HA 1.0 0.0 4.30 78 77 A 7 ASN HA A 7 ASN HD2y 1.0 0.0 4.60 79 78 A 7 ASN HA A 7 ASN HD2x 1.0 0.0 5.50 80 79 A 7 ASN HA A 8 CYS H 1.0 0.0 3.97 81 80 A 7 ASN HBy A 7 ASN HD2y 1.0 0.0 4.92 82 81 A 7 ASN HBx A 7 ASN HD2y 1.0 0.0 4.47 83 82 A 7 ASN HBx A 7 ASN HD2x 1.0 0.0 5.14 84 83 A 7 ASN HD2y A 7 ASN HD2x 1.0 0.0 2.80 85 84 A 7 ASN HA A 7 ASN H 1.0 0.0 3.67 86 85 A 7 ASN HBx A 7 ASN H 1.0 0.0 4.37 87 86 A 7 ASN H A 8 CYS H 1.0 0.0 4.63 88 87 A 8 CYS HBx A 8 CYS HA 1.0 0.0 5.04 89 88 A 8 CYS HBy A 8 CYS HA 1.0 0.0 5.00 90 89 A 8 CYS HA A 9 GLN H 1.0 0.0 3.36 91 90 A 8 CYS HBx A 9 GLN H 1.0 0.0 4.70 92 91 A 8 CYS HBx A 8 CYS HBy 1.0 0.0 3.09 93 92 A 8 CYS HBx A 8 CYS H 1.0 0.0 3.88 94 93 A 8 CYS HBy A 8 CYS H 1.0 0.0 4.01 95 94 A 9 GLN HA A 9 GLN HBy 1.0 0.0 4.21 96 95 A 9 GLN HA A 9 GLN HBx 1.0 0.0 4.63 97 96 A 9 GLN HA A 9 GLN HGy 1.0 0.0 4.38 98 97 A 9 GLN HBy A 9 GLN HGy 1.0 0.0 4.98 99 98 A 9 GLN HBy A 9 GLN HGx 1.0 0.0 4.56 100 99 A 9 GLN HBy A 9 GLN HBx 1.0 0.0 3.49 101 100 A 9 GLN HE2y A 9 GLN HE2x 1.0 0.0 2.51 102 101 A 9 GLN HGx A 9 GLN HE2y 1.0 0.0 4.66 103 102 A 9 GLN H A 10 ARG H 1.0 0.0 4.86 104 103 A 9 GLN HA A 9 GLN H 1.0 0.0 4.24 105 104 A 9 GLN HBy A 9 GLN H 1.0 0.0 4.65 106 105 A 9 GLN HBx A 9 GLN H 1.0 0.0 4.12 107 106 A 9 GLN HGy A 9 GLN H 1.0 0.0 4.77 108 107 A 9 GLN HGx A 9 GLN H 1.0 0.0 4.37 109 108 A 10 ARG HA A 10 ARG HBy 1.0 0.0 5.24 110 109 A 10 ARG HA A 10 ARG HBx 1.0 0.0 4.35 111 110 A 10 ARG HA A 10 ARG HGx 1.0 0.0 4.39 112 111 A 10 ARG HA A 11 PRO HDy 1.0 0.0 5.01 113 112 A 11 PRO HDx A 10 ARG HA 1.0 0.0 4.49 114 113 A 10 ARG HA A 11 PRO HGy 1.0 0.0 5.50 115 114 A 10 ARG HBy A 10 ARG HDx 1.0 0.0 4.76 116 115 A 10 ARG HBy A 11 PRO HDy 1.0 0.0 5.50 117 116 A 10 ARG HBx A 10 ARG HDx 1.0 0.0 3.99 118 117 A 10 ARG HGy A 10 ARG HDx 1.0 0.0 4.96 119 118 A 10 ARG HA A 10 ARG H 1.0 0.0 3.67 120 119 A 10 ARG HBy A 10 ARG H 1.0 0.0 5.28 121 120 A 10 ARG HDx A 10 ARG H 1.0 0.0 5.50 122 121 A 10 ARG HGy A 10 ARG H 1.0 0.0 4.31 123 122 A 11 PRO HDy A 10 ARG H 1.0 0.0 4.97 124 123 A 11 PRO HDx A 10 ARG H 1.0 0.0 4.92 125 124 A 30 HIS HE1 A 10 ARG H 1.0 0.0 5.50 126 125 A 11 PRO HBy A 11 PRO HA 1.0 0.0 4.18 127 126 A 11 PRO HBy A 11 PRO HBx 1.0 0.0 3.69 128 127 A 11 PRO HA A 11 PRO HBx 1.0 0.0 4.71 129 128 A 11 PRO HGy A 11 PRO HBx 1.0 0.0 4.46 130 129 A 30 HIS HE1 A 11 PRO HDy 1.0 0.0 5.50 131 130 A 11 PRO HDx A 30 HIS HE1 1.0 0.0 5.50 132 131 A 30 HIS HE1 A 11 PRO HGx 1.0 0.0 5.50 133 132 A 11 PRO HGy A 11 PRO HA 1.0 0.0 4.96 134 133 A 11 PRO HDy A 11 PRO HGy 1.0 0.0 4.58 135 134 A 11 PRO HDx A 11 PRO HGy 1.0 0.0 4.58 136 135 A 11 PRO HGy A 16 VAL HGy% 1.0 0.0 4.90 137 136 A 16 VAL HGy% A 12 CYS HA 1.0 0.0 4.34 138 137 A 12 CYS HBx A 13 LYS HA 1.0 0.0 5.46 139 138 A 13 LYS HA A 13 LYS HBy 1.0 0.0 4.43 140 139 A 13 LYS HA A 13 LYS HDx 1.0 0.0 4.77 141 140 A 13 LYS HA A 13 LYS HGy 1.0 0.0 5.42 142 141 A 13 LYS HA A 14 ASP H 1.0 0.0 4.72 143 142 A 13 LYS HA A 16 VAL HGx% 1.0 0.0 5.50 144 143 A 13 LYS HBy A 13 LYS HEx 1.0 0.0 3.89 145 144 A 13 LYS HBy A 13 LYS HGx 1.0 0.0 5.04 146 145 A 13 LYS HBy A 14 ASP H 1.0 0.0 5.36 147 146 A 13 LYS HBy A 13 LYS HBx 1.0 0.0 3.62 148 147 A 13 LYS HDx A 16 VAL HGx% 1.0 0.0 5.50 149 148 A 13 LYS HA A 13 LYS H 1.0 0.0 4.97 150 149 A 13 LYS HBy A 13 LYS H 1.0 0.0 5.35 151 150 A 13 LYS HBx A 13 LYS H 1.0 0.0 4.81 152 151 A 13 LYS HGx A 13 LYS H 1.0 0.0 5.48 153 152 A 16 VAL HGx% A 13 LYS H 1.0 0.0 5.01 154 153 A 14 ASP HA A 14 ASP HBy 1.0 0.0 4.56 155 154 A 14 ASP HA A 14 ASP HBx 1.0 0.0 4.59 156 155 A 14 ASP HA A 15 LYS H 1.0 0.0 4.35 157 156 A 14 ASP HBy A 15 LYS H 1.0 0.0 3.85 158 157 A 14 ASP HBx A 15 LYS H 1.0 0.0 4.65 159 158 A 14 ASP HA A 14 ASP H 1.0 0.0 5.47 160 159 A 14 ASP HBx A 14 ASP H 1.0 0.0 5.43 161 160 A 14 ASP H A 15 LYS H 1.0 0.0 5.28 162 161 A 15 LYS HA A 15 LYS HBy 1.0 0.0 5.06 163 162 A 15 LYS HA A 15 LYS HBx 1.0 0.0 5.15 164 163 A 15 LYS HA A 16 VAL H 1.0 0.0 3.80 165 164 A 15 LYS HBy A 16 VAL H 1.0 0.0 5.18 166 165 A 15 LYS HBx A 15 LYS HGy 1.0 0.0 4.08 167 166 A 15 LYS HBx A 16 VAL H 1.0 0.0 5.25 168 167 A 15 LYS HEx B 306 THR HB 1.0 0.0 5.50 169 168 A 15 LYS HA A 15 LYS H 1.0 0.0 4.38 170 169 A 15 LYS HBy A 15 LYS H 1.0 0.0 4.13 171 170 A 15 LYS HBx A 15 LYS H 1.0 0.0 4.43 172 171 A 15 LYS HEx A 15 LYS H 1.0 0.0 4.13 173 172 A 15 LYS HGy A 15 LYS H 1.0 0.0 4.99 174 173 A 16 VAL HA A 15 LYS H 1.0 0.0 5.15 175 174 A 16 VAL HGy% A 16 VAL HA 1.0 0.0 4.63 176 175 A 16 VAL HA A 17 ASP H 1.0 0.0 3.17 177 176 A 16 VAL HGy% A 16 VAL HB 1.0 0.0 3.65 178 177 A 16 VAL HB A 18 TRP HE1 1.0 0.0 5.20 179 178 A 16 VAL HGx% A 16 VAL HB 1.0 0.0 4.68 180 179 A 16 VAL HGy% A 16 VAL HGx% 1.0 0.0 4.02 181 180 A 16 VAL HGx% A 17 ASP H 1.0 0.0 4.77 182 181 A 16 VAL HGy% A 17 ASP H 1.0 0.0 4.35 183 182 A 16 VAL HGy% A 18 TRP HD1 1.0 0.0 5.50 184 183 A 16 VAL HGy% A 18 TRP HE1 1.0 0.0 5.06 185 184 A 16 VAL HGy% A 18 TRP HZ2 1.0 0.0 4.05 186 185 A 16 VAL HGy% B 305 GLN H 1.0 0.0 5.50 187 186 A 16 VAL HA A 16 VAL H 1.0 0.0 4.86 188 187 A 16 VAL HB A 16 VAL H 1.0 0.0 4.14 189 188 A 16 VAL HGx% A 16 VAL H 1.0 0.0 4.50 190 189 A 16 VAL HGy% A 16 VAL H 1.0 0.0 5.50 191 190 B 305 GLN H A 16 VAL H 1.0 0.0 5.50 192 191 A 17 ASP HA A 17 ASP HBy 1.0 0.0 4.53 193 192 A 17 ASP HA A 17 ASP HBx 1.0 0.0 4.93 194 193 A 18 TRP HD1 A 17 ASP HA 1.0 0.0 4.13 195 194 A 17 ASP HA A 18 TRP H 1.0 0.0 3.39 196 195 A 17 ASP HA B 303 THR H 1.0 0.0 5.50 197 196 B 305 GLN H A 17 ASP HA 1.0 0.0 5.50 198 197 A 17 ASP HBy A 18 TRP H 1.0 0.0 4.70 199 198 A 17 ASP HBy A 31 GLN HE2x 1.0 0.0 5.15 200 199 A 17 ASP HBy A 17 ASP HBx 1.0 0.0 3.23 201 200 A 17 ASP HBx A 18 TRP H 1.0 0.0 5.02 202 201 A 17 ASP HA A 17 ASP H 1.0 0.0 4.49 203 202 A 17 ASP HBy A 17 ASP H 1.0 0.0 4.60 204 203 A 17 ASP HBx A 17 ASP H 1.0 0.0 3.88 205 204 A 17 ASP H A 18 TRP H 1.0 0.0 5.50 206 205 A 18 TRP HA A 18 TRP HBx 1.0 0.0 4.79 207 206 A 18 TRP HA A 18 TRP HBy 1.0 0.0 4.92 208 207 A 18 TRP HD1 A 18 TRP HA 1.0 0.0 5.28 209 208 A 18 TRP HA A 18 TRP HE3 1.0 0.0 5.50 210 209 A 18 TRP HA A 19 VAL H 1.0 0.0 3.76 211 210 A 18 TRP HA A 28 TRP HE3 1.0 0.0 5.50 212 211 A 18 TRP HA A 30 HIS HA 1.0 0.0 4.09 213 212 A 18 TRP HA A 31 GLN HGy 1.0 0.0 5.13 214 213 A 18 TRP HA A 31 GLN H 1.0 0.0 4.04 215 214 A 18 TRP HBx A 18 TRP HBy 1.0 0.0 3.91 216 215 A 18 TRP HD1 A 18 TRP HBx 1.0 0.0 4.92 217 216 A 18 TRP HBx A 18 TRP HE3 1.0 0.0 5.50 218 217 A 18 TRP HBx A 19 VAL H 1.0 0.0 4.67 219 218 A 28 TRP HBy A 18 TRP HBx 1.0 0.0 3.85 220 219 A 18 TRP HBx A 28 TRP HE3 1.0 0.0 5.50 221 220 A 18 TRP HBx A 28 TRP HZ3 1.0 0.0 5.50 222 221 A 18 TRP HBx A 29 PHE H 1.0 0.0 4.50 223 222 B 303 THR H A 18 TRP HBx 1.0 0.0 5.05 224 223 A 18 TRP HD1 A 18 TRP HBy 1.0 0.0 4.46 225 224 A 18 TRP HBy A 18 TRP HE3 1.0 0.0 5.50 226 225 A 18 TRP HBy A 19 VAL H 1.0 0.0 4.26 227 226 A 18 TRP HBy A 28 TRP HE3 1.0 0.0 5.37 228 227 A 18 TRP HBy A 29 PHE H 1.0 0.0 5.50 229 228 A 18 TRP HE1 A 18 TRP HD1 1.0 0.0 3.90 230 229 A 18 TRP HD1 B 305 GLN HGx 1.0 0.0 3.86 231 230 A 18 TRP HD1 B 305 GLN H 1.0 0.0 5.27 232 231 A 18 TRP HE1 A 18 TRP HZ2 1.0 0.0 3.40 233 232 A 18 TRP HE1 B 305 GLN HGx 1.0 0.0 4.53 234 233 A 18 TRP HE1 B 305 GLN H 1.0 0.0 5.50 235 234 A 18 TRP HZ3 A 18 TRP HE3 1.0 0.0 5.50 236 235 A 18 TRP HE3 A 19 VAL H 1.0 0.0 5.26 237 236 A 28 TRP HBy A 18 TRP HE3 1.0 0.0 4.57 238 237 A 18 TRP HE3 A 28 TRP HBx 1.0 0.0 5.10 239 238 A 29 PHE HA A 18 TRP HE3 1.0 0.0 5.50 240 239 A 18 TRP HE3 A 29 PHE H 1.0 0.0 5.50 241 240 A 18 TRP HE3 B 305 GLN HGx 1.0 0.0 5.50 242 241 A 18 TRP HH2 A 18 TRP HZ2 1.0 0.0 3.39 243 242 A 18 TRP HH2 B 305 GLN HGx 1.0 0.0 4.88 244 243 A 18 TRP HA A 18 TRP H 1.0 0.0 4.78 245 244 A 18 TRP HBx A 18 TRP H 1.0 0.0 4.35 246 245 A 18 TRP HBy A 18 TRP H 1.0 0.0 5.04 247 246 A 18 TRP HD1 A 18 TRP H 1.0 0.0 3.83 248 247 A 18 TRP H A 19 VAL H 1.0 0.0 5.50 249 248 B 303 THR H A 18 TRP H 1.0 0.0 4.93 250 249 A 31 GLN HE2x A 18 TRP H 1.0 0.0 5.44 251 250 A 18 TRP HZ2 B 305 GLN HGx 1.0 0.0 5.50 252 251 A 18 TRP HH2 A 18 TRP HZ3 1.0 0.0 3.52 253 252 A 19 VAL HA A 19 VAL HB 1.0 0.0 4.31 254 253 A 19 VAL HA A 19 VAL HGx% 1.0 0.0 3.82 255 254 A 19 VAL HA A 19 VAL HGy% 1.0 0.0 4.79 256 255 A 19 VAL HA A 20 GLN H 1.0 0.0 3.44 257 256 A 28 TRP HE3 A 19 VAL HA 1.0 0.0 5.50 258 257 A 28 TRP HZ3 A 19 VAL HA 1.0 0.0 4.28 259 258 A 19 VAL HA B 302 ARG HA 1.0 0.0 3.89 260 259 A 19 VAL HA B 302 ARG HGx 1.0 0.0 4.01 261 260 B 303 THR H A 19 VAL HA 1.0 0.0 5.50 262 261 A 19 VAL HB A 19 VAL HGx% 1.0 0.0 3.92 263 262 A 19 VAL HB A 19 VAL HGy% 1.0 0.0 3.34 264 263 A 19 VAL HB A 20 GLN H 1.0 0.0 4.71 265 264 A 19 VAL HB B 302 ARG HA 1.0 0.0 5.33 266 265 A 19 VAL HB B 302 ARG HGx 1.0 0.0 5.50 267 266 A 31 GLN HE2x A 19 VAL HB 1.0 0.0 5.50 268 267 A 19 VAL HGx% A 19 VAL HGy% 1.0 0.0 3.12 269 268 A 19 VAL HGx% A 20 GLN H 1.0 0.0 3.92 270 269 A 19 VAL HGx% B 302 ARG HA 1.0 0.0 5.14 271 270 A 19 VAL HGx% B 302 ARG HGx 1.0 0.0 5.18 272 271 A 19 VAL HGx% A 36 VAL HGy% 1.0 0.0 4.20 273 272 A 19 VAL HGx% A 46 TYR HBy 1.0 0.0 4.29 274 273 A 19 VAL HGx% A 46 TYR HBx 1.0 0.0 4.83 275 274 A 19 VAL HGx% A 46 TYR HD1 1.0 0.0 4.31 276 275 A 19 VAL HGy% A 20 GLN H 1.0 0.0 5.42 277 276 A 19 VAL HGy% A 29 PHE HBy 1.0 0.0 5.31 278 277 A 19 VAL HGy% A 29 PHE HBx 1.0 0.0 4.52 279 278 A 29 PHE HD% A 19 VAL HGy% 1.0 0.0 4.18 280 279 A 19 VAL HGy% A 29 PHE H 1.0 0.0 4.82 281 280 A 19 VAL HGy% B 302 ARG HA 1.0 0.0 5.50 282 281 A 19 VAL HGy% B 302 ARG HGx 1.0 0.0 5.50 283 282 A 19 VAL HGy% A 31 GLN HA 1.0 0.0 4.04 284 283 A 31 GLN HE2x A 19 VAL HGy% 1.0 0.0 5.50 285 284 A 31 GLN HGy A 19 VAL HGy% 1.0 0.0 5.42 286 285 A 19 VAL HGy% A 31 GLN HGx 1.0 0.0 5.15 287 286 A 19 VAL HGy% A 31 GLN H 1.0 0.0 5.02 288 287 A 19 VAL HGy% A 36 VAL HGx% 1.0 0.0 4.26 289 288 A 19 VAL HGy% A 41 ALA HB% 1.0 0.0 4.30 290 289 A 19 VAL HGy% A 46 TYR HD1 1.0 0.0 4.76 291 290 A 19 VAL HGy% A 46 TYR HE1 1.0 0.0 5.50 292 291 A 19 VAL HA A 19 VAL H 1.0 0.0 4.78 293 292 A 19 VAL HB A 19 VAL H 1.0 0.0 4.96 294 293 A 19 VAL HGx% A 19 VAL H 1.0 0.0 5.29 295 294 A 19 VAL HGy% A 19 VAL H 1.0 0.0 3.89 296 295 A 19 VAL H A 20 GLN H 1.0 0.0 5.50 297 296 A 28 TRP HE3 A 19 VAL H 1.0 0.0 4.70 298 297 A 28 TRP HZ3 A 19 VAL H 1.0 0.0 5.50 299 298 A 29 PHE HBx A 19 VAL H 1.0 0.0 5.50 300 299 A 19 VAL H A 29 PHE H 1.0 0.0 4.66 301 300 A 30 HIS HA A 19 VAL H 1.0 0.0 5.27 302 301 A 19 VAL H A 31 GLN H 1.0 0.0 5.48 303 302 A 20 GLN HA A 20 GLN HBx 1.0 0.0 4.90 304 303 A 20 GLN HA A 21 CYS H 1.0 0.0 3.86 305 304 A 28 TRP HE3 A 20 GLN HA 1.0 0.0 5.50 306 305 A 29 PHE HD% A 20 GLN HA 1.0 0.0 5.50 307 306 A 20 GLN HA A 29 PHE H 1.0 0.0 5.08 308 307 A 20 GLN HBx A 20 GLN HGx 1.0 0.0 5.06 309 308 A 20 GLN HBx A 20 GLN HGy 1.0 0.0 5.08 310 309 A 20 GLN HBx A 21 CYS H 1.0 0.0 5.50 311 310 A 28 TRP HE3 A 20 GLN HBx 1.0 0.0 5.50 312 311 A 20 GLN HBx A 28 TRP HH2 1.0 0.0 5.50 313 312 A 20 GLN HBx A 28 TRP HZ2 1.0 0.0 5.49 314 313 A 28 TRP HZ3 A 20 GLN HBx 1.0 0.0 5.25 315 314 A 20 GLN HBx A 20 GLN HBy 1.0 0.0 3.69 316 315 A 20 GLN HGx A 20 GLN HBy 1.0 0.0 5.50 317 316 A 20 GLN HBy A 21 CYS H 1.0 0.0 5.50 318 317 A 28 TRP HZ2 A 20 GLN HBy 1.0 0.0 5.50 319 318 A 20 GLN HE2x A 20 GLN HE2y 1.0 0.0 3.07 320 319 A 20 GLN HE2x A 26 ASP HBy 1.0 0.0 5.30 321 320 A 20 GLN HE2x A 28 TRP HE1 1.0 0.0 4.56 322 321 A 20 GLN HE2x A 28 TRP HD1 1.0 0.0 4.56 323 322 A 20 GLN HE2y A 26 ASP HA 1.0 0.0 4.52 324 323 A 20 GLN HE2y A 26 ASP HBy 1.0 0.0 5.02 325 324 A 20 GLN HE2y A 28 TRP HE1 1.0 0.0 4.71 326 325 A 20 GLN HE2y A 28 TRP HD1 1.0 0.0 4.91 327 326 A 20 GLN HGx A 20 GLN HE2x 1.0 0.0 5.30 328 327 A 20 GLN HGx A 20 GLN HE2y 1.0 0.0 4.18 329 328 A 20 GLN HGx A 21 CYS H 1.0 0.0 4.47 330 329 A 20 GLN HGx A 28 TRP HE1 1.0 0.0 5.48 331 330 A 28 TRP HE3 A 20 GLN HGx 1.0 0.0 5.50 332 331 A 20 GLN HGx A 28 TRP HZ2 1.0 0.0 5.50 333 332 A 20 GLN HGy A 20 GLN HE2y 1.0 0.0 4.45 334 333 A 20 GLN HGx A 20 GLN HGy 1.0 0.0 3.90 335 334 A 20 GLN HGy A 21 CYS H 1.0 0.0 4.68 336 335 A 20 GLN HGy A 28 TRP HZ2 1.0 0.0 5.50 337 336 A 20 GLN HA A 20 GLN H 1.0 0.0 4.78 338 337 A 20 GLN HBx A 20 GLN H 1.0 0.0 4.47 339 338 A 20 GLN HBy A 20 GLN H 1.0 0.0 4.21 340 339 A 20 GLN H A 21 CYS H 1.0 0.0 5.50 341 340 A 28 TRP HZ3 A 20 GLN H 1.0 0.0 4.94 342 341 A 28 TRP HE3 A 20 GLN H 1.0 0.0 5.14 343 342 B 302 ARG HA A 20 GLN H 1.0 0.0 5.17 344 343 A 21 CYS HA A 21 CYS HBy 1.0 0.0 5.05 345 344 A 21 CYS HA A 22 ASP H 1.0 0.0 3.47 346 345 A 21 CYS HA A 23 GLY H 1.0 0.0 5.24 347 346 A 21 CYS HA A 29 PHE HZ 1.0 0.0 5.50 348 347 A 46 TYR HD1 A 21 CYS HA 1.0 0.0 3.96 349 348 A 21 CYS HA A 47 ILE HA 1.0 0.0 5.00 350 349 A 21 CYS HA A 48 CYS H 1.0 0.0 5.40 351 350 A 21 CYS HBy A 21 CYS HBx 1.0 0.0 3.54 352 351 A 21 CYS HBx A 27 GLU H 1.0 0.0 5.06 353 352 A 29 PHE HZ A 21 CYS HBx 1.0 0.0 4.22 354 353 A 21 CYS HBx A 48 CYS H 1.0 0.0 4.81 355 354 A 21 CYS HBx A 48 CYS HBy 1.0 0.0 4.81 356 355 A 21 CYS HBy A 25 CYS H 1.0 0.0 4.92 357 356 A 21 CYS HBy A 26 ASP H 1.0 0.0 4.49 358 357 A 26 ASP HA A 21 CYS HBy 1.0 0.0 4.49 359 358 A 21 CYS HBy A 27 GLU H 1.0 0.0 4.24 360 359 A 21 CYS HBy A 29 PHE HE1 1.0 0.0 4.91 361 360 A 21 CYS HBy A 29 PHE HZ 1.0 0.0 4.06 362 361 A 21 CYS HBy A 47 ILE HA 1.0 0.0 4.56 363 362 A 21 CYS HBy A 48 CYS HBy 1.0 0.0 4.56 364 363 A 21 CYS HA A 21 CYS H 1.0 0.0 4.59 365 364 A 21 CYS HBx A 21 CYS H 1.0 0.0 3.86 366 365 A 21 CYS HBy A 21 CYS H 1.0 0.0 3.82 367 366 A 26 ASP HA A 21 CYS H 1.0 0.0 4.77 368 367 A 21 CYS H A 27 GLU H 1.0 0.0 5.27 369 368 A 29 PHE HD% A 21 CYS H 1.0 0.0 4.70 370 369 A 21 CYS H A 29 PHE H 1.0 0.0 5.50 371 370 A 29 PHE HZ A 21 CYS H 1.0 0.0 4.50 372 371 A 22 ASP HA A 22 ASP HBy 1.0 0.0 3.66 373 372 A 22 ASP HA A 22 ASP HBx 1.0 0.0 4.53 374 373 A 22 ASP HA A 23 GLY H 1.0 0.0 5.30 375 374 A 22 ASP HBy A 22 ASP HBx 1.0 0.0 3.39 376 375 A 22 ASP HBy A 45 ASP HBx 1.0 0.0 5.50 377 376 A 22 ASP HBy A 47 ILE HD1% 1.0 0.0 4.85 378 377 A 22 ASP HBx A 23 GLY H 1.0 0.0 5.50 379 378 A 22 ASP HBx A 45 ASP HBx 1.0 0.0 5.04 380 379 A 22 ASP HBx A 46 TYR H 1.0 0.0 4.48 381 380 A 22 ASP HBx A 47 ILE HD1% 1.0 0.0 4.09 382 381 A 22 ASP HA A 22 ASP H 1.0 0.0 4.79 383 382 A 22 ASP HBy A 22 ASP H 1.0 0.0 4.57 384 383 A 22 ASP HBx A 22 ASP H 1.0 0.0 4.07 385 384 A 22 ASP H A 23 GLY H 1.0 0.0 4.17 386 385 A 46 TYR HD1 A 22 ASP H 1.0 0.0 5.01 387 386 A 22 ASP H A 46 TYR H 1.0 0.0 5.33 388 387 A 22 ASP H A 47 ILE H 1.0 0.0 5.04 389 388 A 47 ILE HA A 22 ASP H 1.0 0.0 5.04 390 389 A 47 ILE HD1% A 22 ASP H 1.0 0.0 5.02 391 390 A 47 ILE HG1y A 22 ASP H 1.0 0.0 5.02 392 390 A 22 ASP H A 47 ILE HG1x 1.0 0.0 5.02 393 391 A 22 ASP H A 48 CYS H 1.0 0.0 5.02 394 392 A 23 GLY HAy A 23 GLY HAx 1.0 0.0 3.38 395 393 A 23 GLY HAy A 24 GLY H 1.0 0.0 5.15 396 394 A 23 GLY HAy A 24 GLY H 1.0 0.0 5.37 397 395 A 47 ILE HD1% A 23 GLY HAy 1.0 0.0 4.64 398 396 A 23 GLY HAy A 47 ILE HG2% 1.0 0.0 4.38 399 397 A 23 GLY HAy A 47 ILE HG2% 1.0 0.0 4.53 400 398 A 23 GLY HAy A 48 CYS H 1.0 0.0 4.53 401 399 A 23 GLY HAy A 51 CYS HBx 1.0 0.0 5.04 402 400 A 23 GLY HAy A 51 CYS HBy 1.0 0.0 4.59 403 401 A 23 GLY HAy A 23 GLY H 1.0 0.0 3.90 404 402 A 23 GLY HAy A 23 GLY H 1.0 0.0 4.29 405 403 A 23 GLY H A 24 GLY H 1.0 0.0 4.12 406 404 A 23 GLY H A 26 ASP H 1.0 0.0 4.72 407 405 A 47 ILE HA A 23 GLY H 1.0 0.0 5.07 408 406 A 47 ILE HD1% A 23 GLY H 1.0 0.0 4.71 409 407 A 23 GLY H A 48 CYS H 1.0 0.0 5.50 410 408 A 24 GLY HAy A 24 GLY HAx 1.0 0.0 2.93 411 409 A 24 GLY HAy A 25 CYS H 1.0 0.0 4.66 412 410 A 24 GLY HAy A 24 GLY H 1.0 0.0 3.76 413 411 A 24 GLY HAy A 24 GLY H 1.0 0.0 4.51 414 412 A 24 GLY H A 25 CYS H 1.0 0.0 3.80 415 413 A 24 GLY H A 26 ASP H 1.0 0.0 4.36 416 414 A 51 CYS HBy A 24 GLY H 1.0 0.0 4.36 417 415 A 25 CYS HA A 25 CYS HBx 1.0 0.0 4.20 418 416 A 25 CYS HA A 25 CYS HBy 1.0 0.0 4.07 419 417 A 25 CYS HBx A 26 ASP H 1.0 0.0 4.43 420 418 A 25 CYS HBx A 27 GLU H 1.0 0.0 5.15 421 419 A 25 CYS HBx A 50 ASN HBy 1.0 0.0 5.15 422 420 A 25 CYS HBx A 25 CYS HBy 1.0 0.0 3.31 423 421 A 25 CYS HA A 25 CYS H 1.0 0.0 4.17 424 422 A 25 CYS HBx A 25 CYS H 1.0 0.0 3.54 425 423 A 25 CYS HBy A 25 CYS H 1.0 0.0 3.96 426 424 A 25 CYS H A 26 ASP H 1.0 0.0 3.83 427 425 A 51 CYS HBy A 25 CYS H 1.0 0.0 3.83 428 426 A 26 ASP HA A 26 ASP HBx 1.0 0.0 5.01 429 427 A 26 ASP HBy A 26 ASP HA 1.0 0.0 4.69 430 428 A 26 ASP HA A 27 GLU H 1.0 0.0 3.90 431 429 A 26 ASP HA A 26 ASP H 1.0 0.0 3.25 432 430 A 26 ASP HBy A 26 ASP H 1.0 0.0 4.91 433 431 A 26 ASP H A 27 GLU H 1.0 0.0 4.09 434 432 A 27 GLU HBy A 27 GLU HA 1.0 0.0 5.11 435 433 A 27 GLU HBx A 27 GLU HA 1.0 0.0 4.37 436 434 A 27 GLU HGy A 27 GLU HA 1.0 0.0 4.41 437 435 A 27 GLU HGx A 27 GLU HA 1.0 0.0 4.85 438 436 A 28 TRP HD1 A 27 GLU HA 1.0 0.0 5.50 439 437 A 27 GLU HA A 28 TRP H 1.0 0.0 3.32 440 438 A 27 GLU HBy A 27 GLU HBx 1.0 0.0 3.60 441 439 A 27 GLU HBy A 27 GLU HGx 1.0 0.0 3.81 442 440 A 27 GLU HBy A 28 TRP H 1.0 0.0 4.58 443 441 A 27 GLU HBx A 27 GLU HGy 1.0 0.0 4.65 444 442 A 27 GLU HBx A 27 GLU HGx 1.0 0.0 4.67 445 443 A 27 GLU HBx A 28 TRP H 1.0 0.0 4.01 446 444 A 27 GLU HGx A 28 TRP H 1.0 0.0 5.18 447 445 A 27 GLU HA A 27 GLU H 1.0 0.0 3.83 448 446 A 27 GLU HBy A 27 GLU H 1.0 0.0 3.59 449 447 A 27 GLU HBx A 27 GLU H 1.0 0.0 4.37 450 448 A 27 GLU HGy A 27 GLU H 1.0 0.0 5.23 451 449 A 27 GLU HGx A 27 GLU H 1.0 0.0 4.14 452 450 A 27 GLU H A 28 TRP H 1.0 0.0 5.34 453 451 A 29 PHE HZ A 27 GLU H 1.0 0.0 4.80 454 452 A 28 TRP HA A 28 TRP HBx 1.0 0.0 5.50 455 453 A 28 TRP HA A 28 TRP HE3 1.0 0.0 4.22 456 454 A 28 TRP HA A 29 PHE H 1.0 0.0 3.74 457 455 A 28 TRP HBy A 28 TRP HBx 1.0 0.0 3.89 458 456 A 28 TRP HBy A 28 TRP HD1 1.0 0.0 5.50 459 457 A 28 TRP HBy A 28 TRP HE3 1.0 0.0 5.50 460 458 A 28 TRP HBy A 29 PHE H 1.0 0.0 4.65 461 459 A 28 TRP HBx A 28 TRP HD1 1.0 0.0 5.50 462 460 A 28 TRP HE1 A 28 TRP HD1 1.0 0.0 3.44 463 461 A 28 TRP HE3 A 29 PHE H 1.0 0.0 4.64 464 462 A 28 TRP HH2 A 28 TRP HE1 1.0 0.0 5.45 465 463 A 28 TRP HH2 A 28 TRP HZ2 1.0 0.0 5.08 466 464 A 28 TRP HH2 B 302 ARG H 1.0 0.0 5.50 467 465 B 303 THR H A 28 TRP HH2 1.0 0.0 5.13 468 466 A 28 TRP HA A 28 TRP H 1.0 0.0 4.97 469 467 A 28 TRP HBy A 28 TRP H 1.0 0.0 4.42 470 468 A 28 TRP HBx A 28 TRP H 1.0 0.0 3.81 471 469 A 28 TRP HD1 A 28 TRP H 1.0 0.0 4.51 472 470 A 28 TRP H A 29 PHE H 1.0 0.0 5.50 473 471 A 28 TRP HZ2 A 28 TRP HE1 1.0 0.0 3.05 474 472 A 28 TRP HE3 A 28 TRP HZ2 1.0 0.0 5.50 475 473 A 28 TRP HE3 A 28 TRP HZ3 1.0 0.0 3.79 476 474 A 28 TRP HZ3 B 302 ARG HA 1.0 0.0 3.87 477 475 A 28 TRP HZ3 B 302 ARG HGx 1.0 0.0 4.85 478 476 B 303 THR H A 28 TRP HZ3 1.0 0.0 4.73 479 477 A 29 PHE HD% A 29 PHE HA 1.0 0.0 5.50 480 478 A 29 PHE HA A 30 HIS H 1.0 0.0 4.17 481 479 A 29 PHE HD% A 29 PHE HBy 1.0 0.0 4.56 482 480 A 29 PHE HBy A 30 HIS H 1.0 0.0 4.26 483 481 A 29 PHE HBy A 34 VAL HGx% 1.0 0.0 4.74 484 482 A 34 VAL HGy% A 29 PHE HBy 1.0 0.0 4.32 485 483 A 29 PHE HBy A 29 PHE HBx 1.0 0.0 3.56 486 484 A 29 PHE HD% A 29 PHE HBx 1.0 0.0 4.66 487 485 A 34 VAL HGy% A 29 PHE HBx 1.0 0.0 5.07 488 486 A 29 PHE HD% A 30 HIS H 1.0 0.0 5.33 489 487 A 29 PHE HD% A 34 VAL HGx% 1.0 0.0 4.35 490 488 A 29 PHE HD% A 46 TYR HE1 1.0 0.0 4.60 491 489 A 29 PHE HZ A 29 PHE HE1 1.0 0.0 5.50 492 490 A 29 PHE HE1 A 34 VAL HB 1.0 0.0 5.50 493 491 A 34 VAL HGy% A 29 PHE HE1 1.0 0.0 5.50 494 492 A 48 CYS HBy A 29 PHE HE1 1.0 0.0 5.50 495 493 A 29 PHE HE1 A 48 CYS H 1.0 0.0 5.50 496 494 A 29 PHE HBx A 29 PHE H 1.0 0.0 4.20 497 495 A 29 PHE HD% A 29 PHE H 1.0 0.0 3.74 498 496 A 34 VAL HGy% A 29 PHE HZ 1.0 0.0 5.50 499 497 A 46 TYR HE1 A 29 PHE HZ 1.0 0.0 4.93 500 498 A 29 PHE HZ A 48 CYS HA 1.0 0.0 5.49 501 499 A 29 PHE HZ A 48 CYS H 1.0 0.0 5.50 502 500 A 30 HIS HA A 31 GLN H 1.0 0.0 3.75 503 501 A 30 HIS HA A 32 VAL H 1.0 0.0 5.17 504 502 A 30 HIS HBy A 31 GLN H 1.0 0.0 3.63 505 503 A 30 HIS HBy A 32 VAL HGx% 1.0 0.0 5.23 506 504 A 33 CYS HBy A 30 HIS HBy 1.0 0.0 5.02 507 505 A 30 HIS HBy A 33 CYS H 1.0 0.0 3.93 508 506 A 30 HIS HBx A 31 GLN H 1.0 0.0 4.40 509 507 A 30 HIS HBx A 32 VAL HGy% 1.0 0.0 4.72 510 508 A 30 HIS HBx A 32 VAL H 1.0 0.0 4.99 511 509 A 30 HIS HBx A 33 CYS H 1.0 0.0 4.09 512 510 A 30 HIS HBx A 34 VAL H 1.0 0.0 5.03 513 511 A 30 HIS HA A 30 HIS H 1.0 0.0 4.11 514 512 A 30 HIS HBx A 30 HIS H 1.0 0.0 4.17 515 513 A 33 CYS HBy A 30 HIS H 1.0 0.0 4.17 516 514 A 33 CYS HBx A 30 HIS H 1.0 0.0 4.95 517 515 A 30 HIS H A 33 CYS H 1.0 0.0 5.50 518 516 A 30 HIS H A 34 VAL H 1.0 0.0 5.50 519 517 A 31 GLN HA A 31 GLN HBy 1.0 0.0 3.96 520 518 A 31 GLN HGy A 31 GLN HA 1.0 0.0 5.32 521 519 A 31 GLN HA A 31 GLN HGx 1.0 0.0 4.04 522 520 A 31 GLN HA A 32 VAL H 1.0 0.0 5.18 523 521 A 31 GLN HA A 34 VAL HGx% 1.0 0.0 3.78 524 522 A 31 GLN HA A 34 VAL H 1.0 0.0 5.31 525 523 A 36 VAL HGy% A 31 GLN HA 1.0 0.0 4.78 526 524 A 31 GLN HA A 36 VAL H 1.0 0.0 5.12 527 525 A 31 GLN HGy A 31 GLN HBy 1.0 0.0 5.06 528 526 A 31 GLN HGx A 31 GLN HBy 1.0 0.0 4.95 529 527 A 31 GLN HBy A 32 VAL H 1.0 0.0 5.05 530 528 A 36 VAL HGy% A 31 GLN HBy 1.0 0.0 4.57 531 529 A 31 GLN HBy A 31 GLN HBx 1.0 0.0 3.76 532 530 A 31 GLN HBx A 32 VAL H 1.0 0.0 4.73 533 531 A 31 GLN HE2x B 302 ARG HGx 1.0 0.0 4.01 534 532 B 303 THR H A 31 GLN HE2x 1.0 0.0 5.50 535 533 A 31 GLN HE2x A 41 ALA HB% 1.0 0.0 4.25 536 534 A 31 GLN HE2x A 31 GLN HGy 1.0 0.0 4.47 537 535 A 31 GLN HE2x A 31 GLN HGx 1.0 0.0 5.48 538 536 A 31 GLN HGx A 34 VAL HGx% 1.0 0.0 5.31 539 537 A 31 GLN HA A 31 GLN H 1.0 0.0 4.12 540 538 A 31 GLN HBy A 31 GLN H 1.0 0.0 4.42 541 539 A 31 GLN HBx A 31 GLN H 1.0 0.0 4.07 542 540 A 31 GLN HGy A 31 GLN H 1.0 0.0 3.93 543 541 A 32 VAL HGy% A 31 GLN H 1.0 0.0 5.50 544 542 A 31 GLN H A 32 VAL H 1.0 0.0 4.64 545 543 A 36 VAL HGx% A 31 GLN H 1.0 0.0 6.00 546 544 A 36 VAL HGy% A 31 GLN H 1.0 0.0 6.00 547 545 A 32 VAL HA A 32 VAL HB 1.0 0.0 3.83 548 546 A 32 VAL HGx% A 32 VAL HA 1.0 0.0 3.80 549 547 A 32 VAL HA A 33 CYS H 1.0 0.0 4.09 550 548 A 32 VAL HA A 35 GLY H 1.0 0.0 4.55 551 549 A 32 VAL HB A 33 CYS H 1.0 0.0 4.91 552 550 A 32 VAL HB A 35 GLY H 1.0 0.0 5.50 553 551 A 32 VAL HGy% A 33 CYS H 1.0 0.0 3.84 554 552 A 32 VAL HGy% A 34 VAL H 1.0 0.0 5.29 555 553 A 32 VAL HA A 32 VAL H 1.0 0.0 4.13 556 554 A 32 VAL HB A 32 VAL H 1.0 0.0 3.99 557 555 A 32 VAL HGx% A 32 VAL H 1.0 0.0 4.60 558 556 A 32 VAL HGy% A 32 VAL H 1.0 0.0 3.74 559 557 A 32 VAL H A 33 CYS H 1.0 0.0 4.33 560 558 A 33 CYS HBy A 33 CYS HA 1.0 0.0 4.76 561 559 A 33 CYS HA A 34 VAL H 1.0 0.0 4.81 562 560 A 33 CYS HBy A 34 VAL H 1.0 0.0 4.54 563 561 A 33 CYS HBx A 34 VAL H 1.0 0.0 5.50 564 562 A 33 CYS HA A 33 CYS H 1.0 0.0 4.10 565 563 A 33 CYS HBy A 33 CYS H 1.0 0.0 3.83 566 564 A 33 CYS HBx A 33 CYS H 1.0 0.0 4.94 567 565 A 33 CYS H A 34 VAL H 1.0 0.0 3.87 568 566 A 33 CYS H A 35 GLY H 1.0 0.0 5.01 569 567 A 34 VAL HB A 34 VAL HA 1.0 0.0 3.31 570 568 A 34 VAL HGx% A 34 VAL HA 1.0 0.0 5.12 571 569 A 34 VAL HGy% A 34 VAL HA 1.0 0.0 3.99 572 570 A 34 VAL HA A 35 GLY H 1.0 0.0 4.50 573 571 A 34 VAL HGx% A 34 VAL HB 1.0 0.0 3.40 574 572 A 34 VAL HB A 35 GLY H 1.0 0.0 5.50 575 573 A 34 VAL HGx% A 35 GLY H 1.0 0.0 4.35 576 574 A 34 VAL HGx% A 36 VAL H 1.0 0.0 4.20 577 575 A 46 TYR HE1 A 34 VAL HGx% 1.0 0.0 5.50 578 576 A 48 CYS HBy A 34 VAL HGx% 1.0 0.0 5.50 579 577 A 34 VAL HGy% A 34 VAL HB 1.0 0.0 4.23 580 578 A 34 VAL HGy% A 34 VAL HGx% 1.0 0.0 3.09 581 579 A 34 VAL HA A 34 VAL H 1.0 0.0 4.25 582 580 A 34 VAL HB A 34 VAL H 1.0 0.0 4.93 583 581 A 34 VAL HGx% A 34 VAL H 1.0 0.0 3.46 584 582 A 34 VAL HGy% A 34 VAL H 1.0 0.0 4.08 585 583 A 35 GLY HAy A 34 VAL H 1.0 0.0 5.46 586 584 A 34 VAL H A 35 GLY H 1.0 0.0 3.60 587 585 A 35 GLY HAy A 36 VAL H 1.0 0.0 4.45 588 586 A 35 GLY HAy A 35 GLY H 1.0 0.0 3.56 589 587 A 35 GLY HAy A 35 GLY H 1.0 0.0 3.91 590 588 A 36 VAL HGy% A 35 GLY H 1.0 0.0 5.56 591 589 A 36 VAL HA A 36 VAL HB 1.0 0.0 4.32 592 590 A 36 VAL HGy% A 36 VAL HA 1.0 0.0 3.72 593 591 A 36 VAL HA A 37 SER H 1.0 0.0 3.07 594 592 A 36 VAL HA A 40 MET HBx 1.0 0.0 4.82 595 593 A 36 VAL HGx% A 36 VAL HB 1.0 0.0 3.85 596 594 A 36 VAL HGy% A 36 VAL HB 1.0 0.0 3.78 597 595 A 36 VAL HB A 37 SER H 1.0 0.0 4.41 598 596 A 36 VAL HGx% A 37 SER H 1.0 0.0 4.00 599 597 A 36 VAL HGx% A 40 MET HBx 1.0 0.0 5.27 600 598 A 36 VAL HGx% A 40 MET H 1.0 0.0 5.08 601 599 A 36 VAL HGx% A 41 ALA HA 1.0 0.0 4.66 602 600 A 36 VAL HGx% A 41 ALA HB% 1.0 0.0 3.53 603 601 A 36 VAL HGx% A 41 ALA H 1.0 0.0 4.35 604 602 A 46 TYR HD1 A 36 VAL HGx% 1.0 0.0 4.91 605 603 A 36 VAL HGx% A 46 TYR HE1 1.0 0.0 5.39 606 604 A 36 VAL HGy% A 41 ALA HB% 1.0 0.0 3.60 607 605 A 36 VAL HGy% A 41 ALA H 1.0 0.0 5.25 608 606 A 36 VAL HGy% A 46 TYR HD1 1.0 0.0 4.51 609 607 A 36 VAL HGy% A 46 TYR HE1 1.0 0.0 5.50 610 608 A 36 VAL HA A 36 VAL H 1.0 0.0 4.32 611 609 A 36 VAL HB A 36 VAL H 1.0 0.0 3.90 612 610 A 36 VAL HGy% A 36 VAL H 1.0 0.0 3.89 613 611 A 36 VAL H A 37 SER H 1.0 0.0 4.77 614 612 A 37 SER HA A 37 SER HBx 1.0 0.0 4.13 615 613 A 37 SER HA A 38 PRO HDx 1.0 0.0 4.03 616 614 A 37 SER HA A 39 GLU H 1.0 0.0 4.69 617 615 A 37 SER HA A 40 MET H 1.0 0.0 4.85 618 616 A 40 MET HBx A 37 SER HBx 1.0 0.0 5.42 619 617 A 37 SER HBx A 40 MET H 1.0 0.0 4.97 620 618 A 37 SER HBx A 37 SER HBy 1.0 0.0 3.19 621 619 A 38 PRO HDx A 37 SER HBy 1.0 0.0 4.08 622 620 A 37 SER HBy A 39 GLU H 1.0 0.0 4.39 623 621 A 40 MET HBx A 37 SER HBy 1.0 0.0 5.12 624 622 A 37 SER HA A 37 SER H 1.0 0.0 4.00 625 623 A 37 SER HBx A 37 SER H 1.0 0.0 3.85 626 624 A 37 SER HBy A 37 SER H 1.0 0.0 4.34 627 625 A 40 MET HBx A 37 SER H 1.0 0.0 3.71 628 626 A 40 MET HGx A 37 SER H 1.0 0.0 5.06 629 627 A 38 PRO HA A 38 PRO HBy 1.0 0.0 3.59 630 628 A 38 PRO HA A 38 PRO HDy 1.0 0.0 5.50 631 629 A 38 PRO HA A 39 GLU H 1.0 0.0 4.39 632 630 A 41 ALA HB% A 38 PRO HA 1.0 0.0 4.30 633 631 A 38 PRO HA A 41 ALA H 1.0 0.0 4.37 634 632 A 38 PRO HA A 42 GLU H 1.0 0.0 5.42 635 633 A 38 PRO HDx A 38 PRO HBy 1.0 0.0 5.50 636 634 A 38 PRO HBy A 39 GLU H 1.0 0.0 4.62 637 635 A 38 PRO HA A 38 PRO HBx 1.0 0.0 3.68 638 636 A 38 PRO HBy A 38 PRO HBx 1.0 0.0 2.99 639 637 A 38 PRO HDx A 38 PRO HBx 1.0 0.0 5.01 640 638 A 38 PRO HBx A 39 GLU H 1.0 0.0 3.63 641 639 A 38 PRO HDy A 39 GLU H 1.0 0.0 4.44 642 640 A 38 PRO HDx A 39 GLU H 1.0 0.0 4.12 643 641 A 38 PRO HA A 38 PRO HGx 1.0 0.0 4.10 644 642 A 38 PRO HBy A 38 PRO HGx 1.0 0.0 4.08 645 643 A 38 PRO HDx A 38 PRO HGx 1.0 0.0 3.67 646 644 A 38 PRO HGx A 39 GLU H 1.0 0.0 4.04 647 645 A 39 GLU HA A 39 GLU HBx 1.0 0.0 4.71 648 646 A 39 GLU HA A 39 GLU HBy 1.0 0.0 4.65 649 647 A 39 GLU HA A 39 GLU HGy 1.0 0.0 5.27 650 648 A 39 GLU HA A 39 GLU HGx 1.0 0.0 5.15 651 649 A 39 GLU HA A 40 MET H 1.0 0.0 4.63 652 650 A 39 GLU HA A 41 ALA H 1.0 0.0 5.04 653 651 A 39 GLU HA A 42 GLU H 1.0 0.0 4.39 654 652 A 39 GLU HA A 43 ASN H 1.0 0.0 5.19 655 653 A 39 GLU HBy A 40 MET H 1.0 0.0 4.37 656 654 A 39 GLU HGy A 40 MET H 1.0 0.0 5.03 657 655 A 39 GLU HGx A 40 MET H 1.0 0.0 4.65 658 656 A 39 GLU HA A 39 GLU H 1.0 0.0 3.81 659 657 A 39 GLU HBx A 39 GLU H 1.0 0.0 3.67 660 658 A 39 GLU HBy A 39 GLU H 1.0 0.0 3.57 661 659 A 39 GLU HGy A 39 GLU H 1.0 0.0 4.81 662 660 A 39 GLU HGx A 39 GLU H 1.0 0.0 4.52 663 661 A 39 GLU H A 40 MET H 1.0 0.0 3.64 664 662 A 39 GLU H A 41 ALA H 1.0 0.0 4.60 665 663 A 40 MET HBx A 40 MET HA 1.0 0.0 4.10 666 664 A 40 MET HGx A 40 MET HA 1.0 0.0 4.73 667 665 A 40 MET HA A 41 ALA H 1.0 0.0 4.28 668 666 A 40 MET HA A 43 ASN H 1.0 0.0 4.46 669 667 A 40 MET HA A 44 GLU H 1.0 0.0 5.07 670 668 A 40 MET HBx A 40 MET HGx 1.0 0.0 4.46 671 669 A 40 MET HBx A 41 ALA H 1.0 0.0 3.73 672 670 A 40 MET HA A 40 MET H 1.0 0.0 4.06 673 671 A 40 MET HBx A 40 MET H 1.0 0.0 3.51 674 672 A 41 ALA HB% A 40 MET H 1.0 0.0 5.39 675 673 A 40 MET H A 41 ALA H 1.0 0.0 3.55 676 674 A 41 ALA HA A 42 GLU H 1.0 0.0 4.51 677 675 A 41 ALA HA A 44 GLU H 1.0 0.0 5.50 678 676 A 41 ALA HB% A 41 ALA HA 1.0 0.0 3.35 679 677 A 41 ALA HB% A 42 GLU H 1.0 0.0 3.56 680 678 A 41 ALA HB% A 43 ASN H 1.0 0.0 4.95 681 679 A 41 ALA HA A 41 ALA H 1.0 0.0 3.80 682 680 A 41 ALA HB% A 41 ALA H 1.0 0.0 3.19 683 681 A 42 GLU HBx A 41 ALA H 1.0 0.0 4.91 684 682 A 41 ALA H A 42 GLU H 1.0 0.0 3.91 685 683 B 302 ARG HGx A 42 GLU HA 1.0 0.0 3.75 686 684 A 42 GLU HBx A 42 GLU HA 1.0 0.0 3.72 687 685 B 302 ARG HGx A 42 GLU HBx 1.0 0.0 5.50 688 686 A 42 GLU HBx A 43 ASN H 1.0 0.0 3.74 689 687 B 302 ARG HGx A 42 GLU HGx 1.0 0.0 4.70 690 688 B 302 ARG HGx A 42 GLU HGy 1.0 0.0 4.58 691 689 A 42 GLU HA A 42 GLU H 1.0 0.0 3.86 692 690 A 42 GLU HBx A 42 GLU H 1.0 0.0 3.26 693 691 A 42 GLU HGy A 42 GLU H 1.0 0.0 4.15 694 692 A 42 GLU H A 43 ASN H 1.0 0.0 3.43 695 693 A 43 ASN HA A 44 GLU H 1.0 0.0 3.94 696 694 A 43 ASN HBx A 44 GLU HA 1.0 0.0 4.50 697 695 A 43 ASN HBy A 43 ASN HD2x 1.0 0.0 4.19 698 696 A 43 ASN HBy A 43 ASN HD2y 1.0 0.0 4.13 699 697 A 43 ASN HBy A 44 GLU H 1.0 0.0 4.45 700 698 A 43 ASN HD2x A 43 ASN HD2y 1.0 0.0 2.48 701 699 A 43 ASN HA A 43 ASN H 1.0 0.0 4.06 702 700 A 43 ASN HBx A 43 ASN H 1.0 0.0 3.50 703 701 A 43 ASN HBy A 43 ASN H 1.0 0.0 3.47 704 702 A 43 ASN H A 44 GLU H 1.0 0.0 3.52 705 703 A 44 GLU HA A 44 GLU HBx 1.0 0.0 5.24 706 704 A 44 GLU HA A 44 GLU HBy 1.0 0.0 4.74 707 705 A 44 GLU HA A 44 GLU HGy 1.0 0.0 4.10 708 706 A 44 GLU HA A 44 GLU HGx 1.0 0.0 4.15 709 707 A 44 GLU HA A 45 ASP H 1.0 0.0 3.17 710 708 A 44 GLU HBx A 45 ASP H 1.0 0.0 4.35 711 709 A 44 GLU HBy A 45 ASP H 1.0 0.0 3.83 712 710 A 44 GLU HGy A 45 ASP H 1.0 0.0 4.91 713 711 A 44 GLU HGx A 45 ASP H 1.0 0.0 4.52 714 712 A 44 GLU HBx A 44 GLU H 1.0 0.0 3.96 715 713 A 44 GLU HBy A 44 GLU H 1.0 0.0 4.40 716 714 A 44 GLU HGy A 44 GLU H 1.0 0.0 4.77 717 715 A 44 GLU HGx A 44 GLU H 1.0 0.0 4.23 718 716 A 44 GLU H A 45 ASP H 1.0 0.0 5.50 719 717 A 45 ASP HBx A 45 ASP HA 1.0 0.0 4.15 720 718 A 45 ASP HA A 46 TYR H 1.0 0.0 3.62 721 719 A 45 ASP HBx A 46 TYR H 1.0 0.0 4.05 722 720 A 45 ASP HBx A 47 ILE HD1% 1.0 0.0 4.97 723 721 A 45 ASP HBx A 45 ASP H 1.0 0.0 3.54 724 722 A 45 ASP H A 46 TYR H 1.0 0.0 5.50 725 723 A 46 TYR HBx A 46 TYR HA 1.0 0.0 4.79 726 724 A 46 TYR HD1 A 46 TYR HA 1.0 0.0 4.06 727 725 A 46 TYR HA A 47 ILE H 1.0 0.0 3.37 728 726 A 46 TYR HBy A 46 TYR HD1 1.0 0.0 3.99 729 727 A 46 TYR HBy A 47 ILE H 1.0 0.0 4.91 730 728 A 46 TYR HBx A 46 TYR HD1 1.0 0.0 3.96 731 729 A 46 TYR HD1 A 47 ILE H 1.0 0.0 4.76 732 730 A 46 TYR HD1 A 46 TYR HE1 1.0 0.0 3.98 733 731 A 46 TYR HA A 46 TYR H 1.0 0.0 4.34 734 732 A 46 TYR HBy A 46 TYR H 1.0 0.0 4.43 735 733 A 46 TYR HBx A 46 TYR H 1.0 0.0 4.14 736 734 A 46 TYR HD1 A 46 TYR H 1.0 0.0 5.50 737 735 A 47 ILE HD1% A 46 TYR H 1.0 0.0 5.50 738 736 A 47 ILE HA A 47 ILE HB 1.0 0.0 5.46 739 737 A 47 ILE HA A 47 ILE HD1% 1.0 0.0 4.21 740 738 A 47 ILE HA A 47 ILE HG1y 1.0 0.0 5.44 741 739 A 47 ILE HA A 47 ILE HG1x 1.0 0.0 5.06 742 740 A 47 ILE HA A 47 ILE HG2% 1.0 0.0 3.55 743 741 A 47 ILE HA A 48 CYS H 1.0 0.0 3.47 744 742 A 47 ILE HD1% A 47 ILE HB 1.0 0.0 4.81 745 743 A 47 ILE HG1y A 47 ILE HB 1.0 0.0 4.88 746 744 A 47 ILE HB A 47 ILE HG1x 1.0 0.0 3.61 747 745 A 47 ILE HG2% A 47 ILE HB 1.0 0.0 3.88 748 746 A 47 ILE HD1% A 47 ILE HG1y 1.0 0.0 3.47 749 747 A 47 ILE HG1y A 47 ILE HG1x 1.0 0.0 3.43 750 748 A 47 ILE HG1y A 47 ILE HG2% 1.0 0.0 3.89 751 749 A 47 ILE HG2% A 47 ILE HG1x 1.0 0.0 4.08 752 750 A 47 ILE HG2% A 48 CYS H 1.0 0.0 4.08 753 751 A 47 ILE HG2% A 51 CYS H 1.0 0.0 4.70 754 752 A 47 ILE HG2% A 51 CYS HBx 1.0 0.0 4.35 755 753 A 47 ILE HG2% A 51 CYS HBy 1.0 0.0 4.38 756 754 A 47 ILE HG2% A 52 ALA HA 1.0 0.0 4.02 757 755 A 47 ILE HG2% A 52 ALA H 1.0 0.0 4.08 758 756 A 47 ILE HA A 47 ILE H 1.0 0.0 4.67 759 757 A 47 ILE HB A 47 ILE H 1.0 0.0 3.88 760 758 A 47 ILE HD1% A 47 ILE H 1.0 0.0 4.51 761 759 A 47 ILE HG1y A 47 ILE H 1.0 0.0 4.80 762 760 A 47 ILE H A 47 ILE HG1x 1.0 0.0 4.48 763 761 A 48 CYS HBy A 48 CYS HA 1.0 0.0 4.06 764 762 A 48 CYS HA A 48 CYS HBx 1.0 0.0 4.41 765 763 A 48 CYS HA A 49 ILE H 1.0 0.0 3.88 766 764 A 48 CYS HBy A 49 ILE H 1.0 0.0 3.97 767 765 A 48 CYS HBx A 49 ILE H 1.0 0.0 4.50 768 766 A 48 CYS HA A 48 CYS H 1.0 0.0 4.48 769 767 A 48 CYS HBy A 48 CYS H 1.0 0.0 4.33 770 768 A 48 CYS HBx A 48 CYS H 1.0 0.0 3.79 771 769 A 48 CYS H A 49 ILE H 1.0 0.0 5.50 772 770 A 49 ILE HA A 49 ILE HB 1.0 0.0 3.03 773 771 A 49 ILE HA A 49 ILE HG1y 1.0 0.0 3.64 774 772 A 49 ILE HA A 49 ILE HG2% 1.0 0.0 3.89 775 773 A 49 ILE HA A 50 ASN H 1.0 0.0 4.85 776 774 A 49 ILE HA A 51 CYS H 1.0 0.0 5.03 777 775 A 49 ILE HA A 52 ALA HB% 1.0 0.0 4.30 778 776 A 49 ILE HA A 52 ALA H 1.0 0.0 4.56 779 777 A 49 ILE HB A 49 ILE HD1% 1.0 0.0 2.95 780 778 A 49 ILE HB A 49 ILE HG1x 1.0 0.0 4.86 781 779 A 49 ILE HB A 49 ILE HG1y 1.0 0.0 3.55 782 780 A 49 ILE HB A 50 ASN H 1.0 0.0 4.98 783 781 A 49 ILE HD1% A 50 ASN H 1.0 0.0 4.25 784 782 A 49 ILE HD1% A 51 CYS H 1.0 0.0 5.39 785 783 A 49 ILE HG1x A 50 ASN H 1.0 0.0 5.10 786 784 A 49 ILE HG1y A 50 ASN H 1.0 0.0 4.63 787 785 A 49 ILE HB A 49 ILE HG2% 1.0 0.0 4.02 788 786 A 49 ILE HG1y A 49 ILE HG2% 1.0 0.0 4.16 789 787 A 49 ILE HG2% A 50 ASN H 1.0 0.0 4.29 790 788 A 49 ILE HA A 49 ILE H 1.0 0.0 3.95 791 789 A 49 ILE HB A 49 ILE H 1.0 0.0 3.45 792 790 A 49 ILE HG1x A 49 ILE H 1.0 0.0 3.78 793 791 A 49 ILE HG1y A 49 ILE H 1.0 0.0 4.42 794 792 A 49 ILE HG2% A 49 ILE H 1.0 0.0 3.26 795 793 A 49 ILE H A 50 ASN H 1.0 0.0 4.09 796 794 A 50 ASN HBy A 50 ASN HA 1.0 0.0 4.10 797 795 A 50 ASN HA A 50 ASN HBx 1.0 0.0 4.01 798 796 A 50 ASN HA A 51 CYS H 1.0 0.0 5.09 799 797 A 50 ASN HBy A 50 ASN HBx 1.0 0.0 3.33 800 798 A 50 ASN HBy A 50 ASN HD2x 1.0 0.0 5.50 801 799 A 50 ASN HBy A 50 ASN HD2y 1.0 0.0 4.11 802 800 A 50 ASN HBx A 50 ASN HD2y 1.0 0.0 4.72 803 801 A 50 ASN HBx A 51 CYS H 1.0 0.0 4.71 804 802 A 50 ASN HD2x A 50 ASN HD2y 1.0 0.0 2.58 805 803 A 50 ASN HA A 50 ASN H 1.0 0.0 4.52 806 804 A 50 ASN HBy A 50 ASN H 1.0 0.0 3.67 807 805 A 50 ASN HBx A 50 ASN H 1.0 0.0 4.47 808 806 A 50 ASN HD2x A 50 ASN H 1.0 0.0 5.33 809 807 A 50 ASN HD2y A 50 ASN H 1.0 0.0 5.50 810 808 A 50 ASN H A 51 CYS H 1.0 0.0 3.30 811 809 A 51 CYS HA A 50 ASN H 1.0 0.0 5.21 812 810 A 51 CYS HBx A 50 ASN H 1.0 0.0 5.39 813 811 A 50 ASN H A 52 ALA H 1.0 0.0 4.78 814 812 A 51 CYS HBx A 51 CYS HA 1.0 0.0 4.87 815 813 A 51 CYS HBy A 51 CYS HA 1.0 0.0 4.43 816 814 A 51 CYS HA A 52 ALA H 1.0 0.0 4.71 817 815 A 51 CYS HBx A 51 CYS HBy 1.0 0.0 3.47 818 816 A 51 CYS HBx A 52 ALA H 1.0 0.0 4.62 819 817 A 51 CYS HBy A 52 ALA H 1.0 0.0 5.02 820 818 A 51 CYS HA A 51 CYS H 1.0 0.0 4.11 821 819 A 51 CYS HBx A 51 CYS H 1.0 0.0 3.69 822 820 A 51 CYS HBy A 51 CYS H 1.0 0.0 4.18 823 821 A 52 ALA HB% A 51 CYS H 1.0 0.0 4.85 824 822 A 51 CYS H A 52 ALA H 1.0 0.0 3.47 825 823 A 52 ALA HA A 52 ALA HB% 1.0 0.0 3.65 826 824 A 52 ALA HA A 52 ALA H 1.0 0.0 3.86 827 825 A 52 ALA HB% A 52 ALA H 1.0 0.0 3.00 828 826 B 302 ARG HA B 302 ARG HGx 1.0 0.0 3.65 829 827 B 303 THR H B 302 ARG HA 1.0 0.0 3.91 830 828 B 303 THR H B 302 ARG HGx 1.0 0.0 4.10 831 829 B 302 ARG HA B 302 ARG H 1.0 0.0 4.62 832 830 B 302 ARG HGx B 302 ARG H 1.0 0.0 3.92 833 831 B 303 THR H B 303 THR HA 1.0 0.0 4.35 834 832 B 305 GLN HGx B 305 GLN HA 1.0 0.0 3.76 835 833 B 305 GLN HGx B 306 THR H 1.0 0.0 5.50 836 834 B 305 GLN H B 305 GLN HA 1.0 0.0 5.35 837 835 B 305 GLN H B 305 GLN HGx 1.0 0.0 5.50 838 836 B 306 THR HB B 306 THR HA 1.0 0.0 3.54 839 837 B 306 THR HA B 307 ALA H 1.0 0.0 4.37 840 838 B 306 THR H B 306 THR HA 1.0 0.0 5.50 841 839 B 306 THR HB B 306 THR H 1.0 0.0 4.46 842 840 B 307 ALA H B 307 ALA HA 1.0 0.0 3.24 843 841 B 308 ARG H B 308 ARG HA 1.0 0.0 3.65 844 842 B 308 ARG H B 308 ARG HBy 1.0 0.0 4.26 845 843 B 308 ARG H B 308 ARG HDx 1.0 0.0 4.69 846 844 B 308 ARG H B 308 ARG HGx 1.0 0.0 4.87 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 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 B 303 THR H A 18 TRP O 1.0 0.0 2.3 2 2 A 18 TRP O B 303 THR N 1.0 0.0 3.3 3 3 A 29 PHE O A 19 VAL H 1.0 0.0 2.3 4 4 A 29 PHE O A 19 VAL N 1.0 0.0 3.3 5 5 A 19 VAL O A 29 PHE H 1.0 0.0 2.3 6 6 A 19 VAL O A 29 PHE N 1.0 0.0 3.3 7 7 A 27 GLU O A 21 CYS H 1.0 0.0 2.3 8 8 A 27 GLU O A 21 CYS N 1.0 0.0 3.3 9 9 B 301 ALA O A 20 GLN H 1.0 0.0 2.3 10 10 B 301 ALA O A 20 GLN N 1.0 0.0 3.3 11 11 A 22 ASP OD2 A 46 TYR H 1.0 0.0 2.3 12 12 A 22 ASP OD2 A 46 TYR N 1.0 0.0 3.3 13 13 A 37 SER O A 41 ALA H 1.0 0.0 2.3 14 14 A 37 SER O A 41 ALA N 1.0 0.0 3.3 15 15 A 38 PRO O A 42 GLU H 1.0 0.0 2.3 16 16 A 38 PRO O A 42 GLU N 1.0 0.0 3.3 17 17 A 39 GLU O A 43 ASN H 1.0 0.0 2.3 18 18 A 39 GLU O A 43 ASN N 1.0 0.0 3.3 stop_ save_ save_CNS/XPLOR_dihedral_4 _nef_dihedral_restraint_list.sf_category nef_dihedral_restraint_list _nef_dihedral_restraint_list.sf_framecode CNS/XPLOR_dihedral_4 _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 SER C A 2 VAL N A 2 VAL CA A 2 VAL C 1.0 -133.6000 -109.6000 PHI 2 2 A 2 VAL N A 2 VAL CA A 2 VAL C A 3 CYS N 1.0 117.8200 140.5100 PSI 3 3 A 2 VAL C A 3 CYS N A 3 CYS CA A 3 CYS C 1.0 -141.4000 -103.9000 PHI 4 4 A 3 CYS C A 4 ALA N A 4 ALA CA A 4 ALA C 1.0 -150.7000 -16.8900 PHI 5 5 A 3 CYS N A 3 CYS CA A 3 CYS C A 4 ALA N 1.0 135.3300 172.4100 PSI 6 6 A 4 ALA C A 5 ALA N A 5 ALA CA A 5 ALA C 1.0 -164.6000 -14.5500 PHI 7 7 A 4 ALA N A 4 ALA CA A 4 ALA C A 5 ALA N 1.0 78.6500 197.5800 PSI 8 8 A 5 ALA C A 6 GLN N A 6 GLN CA A 6 GLN C 1.0 -108.2000 -45.2000 PHI 9 9 A 5 ALA N A 5 ALA CA A 5 ALA C A 6 GLN N 1.0 89.8455 165.7105 PSI 10 10 A 6 GLN N A 6 GLN CA A 6 GLN C A 7 ASN N 1.0 -49.8100 11.2350 PSI 11 11 A 7 ASN C A 8 CYS N A 8 CYS CA A 8 CYS C 1.0 -95.0500 -57.8200 PHI 12 12 A 8 CYS N A 8 CYS CA A 8 CYS C A 9 GLN N 1.0 113.8000 152.4100 PSI 13 13 A 9 GLN C A 10 ARG N A 10 ARG CA A 10 ARG C 1.0 -148.5000 -68.3800 PHI 14 14 A 10 ARG N A 10 ARG CA A 10 ARG C A 11 PRO N 1.0 98.2855 175.6505 PSI 15 15 A 15 LYS C A 16 VAL N A 16 VAL CA A 16 VAL C 1.0 -143.0000 -85.0700 PHI 16 16 A 16 VAL C A 17 ASP N A 17 ASP CA A 17 ASP C 1.0 -121.6000 -73.0900 PHI 17 17 A 16 VAL N A 16 VAL CA A 16 VAL C A 17 ASP N 1.0 117.3900 153.6000 PSI 18 18 A 17 ASP C A 18 TRP N A 18 TRP CA A 18 TRP C 1.0 -157.2000 -97.2800 PHI 19 19 A 17 ASP N A 17 ASP CA A 17 ASP C A 18 TRP N 1.0 109.2500 159.8900 PSI 20 20 A 18 TRP C A 19 VAL N A 19 VAL CA A 19 VAL C 1.0 -162.3000 -111.0000 PHI 21 21 A 18 TRP N A 18 TRP CA A 18 TRP C A 19 VAL N 1.0 121.6500 163.4700 PSI 22 22 A 19 VAL C A 20 GLN N A 20 GLN CA A 20 GLN C 1.0 -122.4000 -67.5000 PHI 23 23 A 19 VAL N A 19 VAL CA A 19 VAL C A 20 GLN N 1.0 121.5500 150.5600 PSI 24 24 A 20 GLN N A 20 GLN CA A 20 GLN C A 21 CYS N 1.0 101.4300 138.6600 PSI 25 25 A 24 GLY C A 25 CYS N A 25 CYS CA A 25 CYS C 1.0 -101.6000 -49.4500 PHI 26 26 A 25 CYS N A 25 CYS CA A 25 CYS C A 26 ASP N 1.0 -77.1400 14.9590 PSI 27 27 A 27 GLU C A 28 TRP N A 28 TRP CA A 28 TRP C 1.0 -153.7000 -89.0500 PHI 28 28 A 28 TRP C A 29 PHE N A 29 PHE CA A 29 PHE C 1.0 -146.2000 -62.4100 PHI 29 29 A 28 TRP N A 28 TRP CA A 28 TRP C A 29 PHE N 1.0 122.3800 168.6700 PSI 30 30 A 29 PHE N A 29 PHE CA A 29 PHE C A 30 HIS N 1.0 85.0145 170.2995 PSI 31 31 A 30 HIS C A 31 GLN N A 31 GLN CA A 31 GLN C 1.0 -76.4800 -48.3700 PHI 32 32 A 31 GLN C A 32 VAL N A 32 VAL CA A 32 VAL C 1.0 -69.9900 -53.2500 PHI 33 33 A 31 GLN N A 31 GLN CA A 31 GLN C A 32 VAL N 1.0 -53.3000 -32.6300 PSI 34 34 A 32 VAL C A 33 CYS N A 33 CYS CA A 33 CYS C 1.0 -83.7700 -54.2500 PHI 35 35 A 32 VAL N A 32 VAL CA A 32 VAL C A 33 CYS N 1.0 -45.6100 -30.1200 PSI 36 36 A 33 CYS C A 34 VAL N A 34 VAL CA A 34 VAL C 1.0 -120.2000 -86.2400 PHI 37 37 A 33 CYS N A 33 CYS CA A 33 CYS C A 34 VAL N 1.0 -51.0900 -19.3200 PSI 38 38 A 34 VAL C A 35 GLY N A 35 GLY CA A 35 GLY C 1.0 52.2800 98.9600 PHI 39 39 A 34 VAL N A 34 VAL CA A 34 VAL C A 35 GLY N 1.0 -22.2500 26.4700 PSI 40 40 A 35 GLY C A 36 VAL N A 36 VAL CA A 36 VAL C 1.0 -145.9000 -80.1400 PHI 41 41 A 35 GLY N A 35 GLY CA A 35 GLY C A 36 VAL N 1.0 -11.3900 46.8940 PSI 42 42 A 36 VAL C A 37 SER N A 37 SER CA A 37 SER C 1.0 -135.5000 -49.9700 PHI 43 43 A 37 SER N A 37 SER CA A 37 SER C A 38 PRO N 1.0 91.7045 166.0095 PSI 44 44 A 36 VAL N A 36 VAL CA A 36 VAL C A 37 SER N 1.0 114.7400 169.1300 PSI 45 45 A 38 PRO N A 38 PRO CA A 38 PRO C A 39 GLU N 1.0 -50.5800 -16.2000 PSI 46 46 A 38 PRO C A 39 GLU N A 39 GLU CA A 39 GLU C 1.0 -69.9700 -62.5900 PHI 47 47 A 39 GLU C A 40 MET N A 40 MET CA A 40 MET C 1.0 -70.2800 -59.0900 PHI 48 48 A 39 GLU N A 39 GLU CA A 39 GLU C A 40 MET N 1.0 -54.8400 -26.4300 PSI 49 49 A 40 MET C A 41 ALA N A 41 ALA CA A 41 ALA C 1.0 -76.9400 -51.6900 PHI 50 50 A 40 MET N A 40 MET CA A 40 MET C A 41 ALA N 1.0 -48.4100 -32.0300 PSI 51 51 A 41 ALA C A 42 GLU N A 42 GLU CA A 42 GLU C 1.0 -101.6000 -59.6200 PHI 52 52 A 41 ALA N A 41 ALA CA A 41 ALA C A 42 GLU N 1.0 -56.6500 -28.0600 PSI 53 53 A 42 GLU N A 42 GLU CA A 42 GLU C A 43 ASN N 1.0 -45.1700 -9.6500 PSI 54 54 A 43 ASN C A 44 GLU N A 44 GLU CA A 44 GLU C 1.0 -143.3000 -64.5800 PHI 55 55 A 44 GLU N A 44 GLU CA A 44 GLU C A 45 ASP N 1.0 100.0600 189.1300 PSI 56 56 A 46 TYR C A 47 ILE N A 47 ILE CA A 47 ILE C 1.0 -125.5000 -89.2100 PHI 57 57 A 47 ILE N A 47 ILE CA A 47 ILE C A 48 CYS N 1.0 93.2900 145.5100 PSI 58 58 A 48 CYS C A 49 ILE N A 49 ILE CA A 49 ILE C 1.0 -107.7000 -41.4600 PHI 59 59 A 49 ILE N A 49 ILE CA A 49 ILE C A 50 ASN N 1.0 -50.2600 -9.9500 PSI stop_ save_ save_CNS/XPLOR_dipolar_coupling_5 _nef_rdc_restraint_list.sf_category nef_rdc_restraint_list _nef_rdc_restraint_list.sf_framecode CNS/XPLOR_dipolar_coupling_5 _nef_rdc_restraint_list.potential_type parabolic _nef_rdc_restraint_list.restraint_origin . loop_ _nef_rdc_restraint.index _nef_rdc_restraint.restraint_id _nef_rdc_restraint.chain_code_1 _nef_rdc_restraint.sequence_code_1 _nef_rdc_restraint.residue_name_1 _nef_rdc_restraint.atom_name_1 _nef_rdc_restraint.chain_code_2 _nef_rdc_restraint.sequence_code_2 _nef_rdc_restraint.residue_name_2 _nef_rdc_restraint.atom_name_2 _nef_rdc_restraint.weight _nef_rdc_restraint.lower_limit _nef_rdc_restraint.upper_limit _nef_rdc_restraint.scale 1 1 A 3 CYS N A 3 CYS H 1.0 . . . 2 2 A 4 ALA N A 4 ALA H 1.0 . . . 3 3 A 5 ALA N A 5 ALA H 1.0 . . . 4 4 A 6 GLN N A 6 GLN H 1.0 . . . 5 5 A 7 ASN N A 7 ASN H 1.0 . . . 6 6 A 8 CYS N A 8 CYS H 1.0 . . . 7 7 A 9 GLN N A 9 GLN H 1.0 . . . 8 8 A 10 ARG N A 10 ARG H 1.0 . . . 9 9 A 13 LYS N A 13 LYS H 1.0 . . . 10 10 A 14 ASP N A 14 ASP H 1.0 . . . 11 11 A 15 LYS N A 15 LYS H 1.0 . . . 12 12 A 16 VAL N A 16 VAL H 1.0 . . . 13 13 A 17 ASP N A 17 ASP H 1.0 . . . 14 14 A 18 TRP N A 18 TRP H 1.0 . . . 15 15 A 19 VAL N A 19 VAL H 1.0 . . . 16 16 A 20 GLN N A 20 GLN H 1.0 . . . 17 17 A 21 CYS N A 21 CYS H 1.0 . . . 18 18 A 22 ASP N A 22 ASP H 1.0 . . . 19 19 A 23 GLY N A 23 GLY H 1.0 . . . 20 20 A 24 GLY N A 24 GLY H 1.0 . . . 21 21 A 25 CYS N A 25 CYS H 1.0 . . . 22 22 A 26 ASP N A 26 ASP H 1.0 . . . 23 23 A 27 GLU N A 27 GLU H 1.0 . . . 24 24 A 28 TRP N A 28 TRP H 1.0 . . . 25 25 A 29 PHE N A 29 PHE H 1.0 . . . 26 26 A 30 HIS N A 30 HIS H 1.0 . . . 27 27 A 31 GLN N A 31 GLN H 1.0 . . . 28 28 A 32 VAL N A 32 VAL H 1.0 . . . 29 29 A 33 CYS N A 33 CYS H 1.0 . . . 30 30 A 34 VAL N A 34 VAL H 1.0 . . . 31 31 A 35 GLY N A 35 GLY H 1.0 . . . 32 32 A 36 VAL N A 36 VAL H 1.0 . . . 33 33 A 37 SER N A 37 SER H 1.0 . . . 34 34 A 39 GLU N A 39 GLU H 1.0 . . . 35 35 A 40 MET N A 40 MET H 1.0 . . . 36 36 A 41 ALA N A 41 ALA H 1.0 . . . 37 37 A 42 GLU N A 42 GLU H 1.0 . . . 38 38 A 43 ASN N A 43 ASN H 1.0 . . . 39 39 A 44 GLU N A 44 GLU H 1.0 . . . 40 40 A 45 ASP N A 45 ASP H 1.0 . . . 41 41 A 46 TYR N A 46 TYR H 1.0 . . . 42 42 A 47 ILE N A 47 ILE H 1.0 . . . 43 43 A 48 CYS N A 48 CYS H 1.0 . . . 44 44 A 49 ILE N A 49 ILE H 1.0 . . . 45 45 A 50 ASN N A 50 ASN H 1.0 . . . 46 46 A 51 CYS N A 51 CYS H 1.0 . . . 47 47 A 52 ALA N A 52 ALA H 1.0 . . . stop_ save_