Browse entries in the PDBbind-CN Database
HEADER 6E83_COMPLEX COMPND 6E83_COMPLEX REMARK GENERATED BY SYBYL (TRIPOS, INC.) 15-AUG-21 SEQRES 1 B 64 GLY PRO LEU GLY SER VAL GLN HIS VAL GLY PHE LYS CYS SEQRES 2 B 64 ASP ASN CYS GLY ILE GLU PRO ILE GLN GLY VAL ARG TRP SEQRES 3 B 64 HIS CYS GLN ASP CYS PRO PRO GLU MET SER LEU ASP PHE SEQRES 4 B 64 CYS ASP SER CYS SER ASP CYS LEU HIS GLU THR ASP ILE SEQRES 5 B 64 HIS LYS GLU ASP HIS GLN LEU GLU PRO ILE TYR ARG HET ZN A 1 1 HET ZN A 2 1 HET ALA A 67 192 ATOM 1 N GLY B 811 21.185 10.682 18.701 1.00 0.00 N ATOM 2 CA GLY B 811 22.016 9.454 18.826 1.00 0.00 C ATOM 3 C GLY B 811 23.264 9.517 17.946 1.00 0.00 C ATOM 4 O GLY B 811 23.120 9.471 16.727 1.00 0.00 O ATOM 5 HN3 GLY B 811 20.882 10.795 17.713 1.00 0.00 H ATOM 6 HN2 GLY B 811 21.746 11.509 18.989 1.00 0.00 H ATOM 7 HN1 GLY B 811 20.349 10.597 19.314 1.00 0.00 H ATOM 8 N PRO B 812 24.478 9.642 18.525 1.00 0.00 N ATOM 9 CA PRO B 812 25.750 9.714 17.784 1.00 0.00 C ATOM 10 C PRO B 812 26.236 8.386 17.180 1.00 0.00 C ATOM 11 O PRO B 812 25.602 7.338 17.317 1.00 0.00 O ATOM 12 CB PRO B 812 26.778 10.257 18.794 1.00 0.00 C ATOM 13 CG PRO B 812 25.938 10.897 19.893 1.00 0.00 C ATOM 14 CD PRO B 812 24.726 9.976 19.926 1.00 0.00 C ATOM 15 N LEU B 813 27.408 8.431 16.528 1.00 0.00 N ATOM 16 CA LEU B 813 28.059 7.252 15.941 1.00 0.00 C ATOM 17 C LEU B 813 28.300 6.141 16.977 1.00 0.00 C ATOM 18 O LEU B 813 28.556 6.406 18.154 1.00 0.00 O ATOM 19 CB LEU B 813 29.406 7.614 15.288 1.00 0.00 C ATOM 20 CG LEU B 813 29.408 8.727 14.231 1.00 0.00 C ATOM 21 CD1 LEU B 813 30.777 8.746 13.556 1.00 0.00 C ATOM 22 CD2 LEU B 813 28.362 8.532 13.146 1.00 0.00 C ATOM 23 H LEU B 813 27.882 9.352 16.433 1.00 0.00 H ATOM 24 N GLY B 814 28.207 4.884 16.531 1.00 0.00 N ATOM 25 CA GLY B 814 28.222 3.707 17.413 1.00 0.00 C ATOM 26 C GLY B 814 26.878 3.440 18.111 1.00 0.00 C ATOM 27 O GLY B 814 26.695 2.367 18.687 1.00 0.00 O ATOM 28 H GLY B 814 28.119 4.730 15.506 1.00 0.00 H ATOM 29 N SER B 815 25.920 4.377 18.016 1.00 0.00 N ATOM 30 CA SER B 815 24.599 4.305 18.661 1.00 0.00 C ATOM 31 C SER B 815 23.430 4.574 17.728 1.00 0.00 C ATOM 32 O SER B 815 22.301 4.704 18.199 1.00 0.00 O ATOM 33 CB SER B 815 24.479 5.295 19.829 1.00 0.00 C ATOM 34 OG SER B 815 25.634 5.333 20.661 1.00 0.00 O ATOM 35 HG SER B 815 25.492 5.987 21.390 1.00 0.00 H ATOM 36 H SER B 815 26.128 5.219 17.442 1.00 0.00 H ATOM 37 N VAL B 816 23.651 4.671 16.418 1.00 0.00 N ATOM 38 CA VAL B 816 22.558 4.812 15.469 1.00 0.00 C ATOM 39 C VAL B 816 22.036 3.438 15.145 1.00 0.00 C ATOM 40 O VAL B 816 22.726 2.648 14.520 1.00 0.00 O ATOM 41 CB VAL B 816 23.069 5.570 14.261 1.00 0.00 C ATOM 42 CG1 VAL B 816 22.186 5.435 13.055 1.00 0.00 C ATOM 43 CG2 VAL B 816 23.067 7.025 14.655 1.00 0.00 C ATOM 44 H VAL B 816 24.629 4.645 16.065 1.00 0.00 H ATOM 45 N GLN B 817 20.829 3.159 15.608 1.00 0.00 N ATOM 46 CA GLN B 817 20.205 1.842 15.610 1.00 0.00 C ATOM 47 C GLN B 817 18.851 1.951 14.933 1.00 0.00 C ATOM 48 O GLN B 817 17.868 2.391 15.525 1.00 0.00 O ATOM 49 CB GLN B 817 20.139 1.279 17.040 1.00 0.00 C ATOM 50 CG GLN B 817 19.736 2.317 18.110 1.00 0.00 C ATOM 51 CD GLN B 817 19.594 1.770 19.527 1.00 0.00 C ATOM 52 OE1 GLN B 817 19.580 0.573 19.795 1.00 0.00 O ATOM 53 NE2 GLN B 817 19.520 2.653 20.502 1.00 0.00 N ATOM 54 HE22 GLN B 817 19.531 3.670 20.285 1.00 0.00 H ATOM 55 HE21 GLN B 817 19.450 2.333 21.489 1.00 0.00 H ATOM 56 H GLN B 817 20.278 3.947 16.005 1.00 0.00 H ATOM 57 N HIS B 818 18.811 1.573 13.659 1.00 0.00 N ATOM 58 CA HIS B 818 17.612 1.719 12.844 1.00 0.00 C ATOM 59 C HIS B 818 16.635 0.565 13.103 1.00 0.00 C ATOM 60 O HIS B 818 16.464 -0.323 12.271 1.00 0.00 O ATOM 61 CB HIS B 818 18.008 1.852 11.376 1.00 0.00 C ATOM 62 CG HIS B 818 18.372 3.273 11.041 1.00 0.00 C ATOM 63 ND1 HIS B 818 17.550 4.138 10.315 1.00 0.00 N ATOM 64 CD2 HIS B 818 19.410 3.978 11.570 1.00 0.00 C ATOM 65 CE1 HIS B 818 18.109 5.353 10.433 1.00 0.00 C ATOM 66 NE2 HIS B 818 19.228 5.285 11.169 1.00 0.00 N ATOM 67 H HIS B 818 19.663 1.160 13.230 1.00 0.00 H ATOM 68 N VAL B 819 16.049 0.531 14.302 1.00 0.00 N ATOM 69 CA VAL B 819 15.058 -0.450 14.779 1.00 0.00 C ATOM 70 C VAL B 819 13.869 -0.562 13.797 1.00 0.00 C ATOM 71 O VAL B 819 12.968 0.277 13.793 1.00 0.00 O ATOM 72 CB VAL B 819 14.689 -0.129 16.245 1.00 0.00 C ATOM 73 CG1 VAL B 819 13.682 -1.120 16.830 1.00 0.00 C ATOM 74 CG2 VAL B 819 15.928 -0.203 17.157 1.00 0.00 C ATOM 75 H VAL B 819 16.321 1.278 14.972 1.00 0.00 H ATOM 76 N GLY B 820 13.910 -1.595 12.937 1.00 0.00 N ATOM 77 CA GLY B 820 13.006 -1.818 11.792 1.00 0.00 C ATOM 78 C GLY B 820 13.644 -1.768 10.394 1.00 0.00 C ATOM 79 O GLY B 820 12.903 -1.795 9.409 1.00 0.00 O ATOM 80 H GLY B 820 14.652 -2.307 13.094 1.00 0.00 H ATOM 81 N PHE B 821 14.976 -1.684 10.272 1.00 0.00 N ATOM 82 CA PHE B 821 15.686 -1.654 8.981 1.00 0.00 C ATOM 83 C PHE B 821 16.906 -2.583 9.021 1.00 0.00 C ATOM 84 O PHE B 821 17.954 -2.260 9.586 1.00 0.00 O ATOM 85 CB PHE B 821 16.087 -0.223 8.603 1.00 0.00 C ATOM 86 CG PHE B 821 14.940 0.771 8.523 1.00 0.00 C ATOM 87 CD1 PHE B 821 14.339 1.049 7.281 1.00 0.00 C ATOM 88 CD2 PHE B 821 14.482 1.427 9.682 1.00 0.00 C ATOM 89 CE1 PHE B 821 13.301 1.996 7.197 1.00 0.00 C ATOM 90 CE2 PHE B 821 13.439 2.366 9.600 1.00 0.00 C ATOM 91 CZ PHE B 821 12.850 2.651 8.357 1.00 0.00 C ATOM 92 H PHE B 821 15.544 -1.637 11.142 1.00 0.00 H ATOM 93 N LYS B 822 16.739 -3.763 8.429 1.00 0.00 N ATOM 94 CA LYS B 822 17.653 -4.907 8.460 1.00 0.00 C ATOM 95 C LYS B 822 18.755 -4.802 7.392 1.00 0.00 C ATOM 96 O LYS B 822 18.461 -4.369 6.273 1.00 0.00 O ATOM 97 CB LYS B 822 16.770 -6.141 8.226 1.00 0.00 C ATOM 98 CG LYS B 822 17.448 -7.522 8.238 1.00 0.00 C ATOM 99 CD LYS B 822 16.350 -8.592 8.389 1.00 0.00 C ATOM 100 CE LYS B 822 16.719 -9.926 7.747 1.00 0.00 C ATOM 101 NZ LYS B 822 15.721 -10.996 8.049 1.00 0.00 N ATOM 102 HZ1 LYS B 822 15.667 -11.137 9.078 1.00 0.00 H ATOM 103 HZ2 LYS B 822 14.789 -10.711 7.687 1.00 0.00 H ATOM 104 HZ3 LYS B 822 16.016 -11.882 7.591 1.00 0.00 H ATOM 105 H LYS B 822 15.862 -3.887 7.884 1.00 0.00 H ATOM 106 N CYS B 823 19.967 -5.278 7.696 1.00 0.00 N ATOM 107 CA CYS B 823 21.059 -5.446 6.724 1.00 0.00 C ATOM 108 C CYS B 823 20.721 -6.616 5.785 1.00 0.00 C ATOM 109 O CYS B 823 20.606 -7.745 6.250 1.00 0.00 O ATOM 110 CB CYS B 823 22.400 -5.680 7.470 1.00 0.00 C ATOM 111 SG CYS B 823 23.794 -6.078 6.358 1.00 0.00 S ATOM 112 H CYS B 823 20.150 -5.547 8.684 1.00 0.00 H ATOM 113 N ASP B 824 20.570 -6.406 4.477 1.00 0.00 N ATOM 114 CA ASP B 824 20.317 -7.505 3.530 1.00 0.00 C ATOM 115 C ASP B 824 21.509 -8.470 3.360 1.00 0.00 C ATOM 116 O ASP B 824 21.334 -9.599 2.895 1.00 0.00 O ATOM 117 CB ASP B 824 19.941 -6.957 2.147 1.00 0.00 C ATOM 118 CG ASP B 824 18.623 -6.177 2.149 1.00 0.00 C ATOM 119 OD1 ASP B 824 17.643 -6.675 1.552 1.00 0.00 O ATOM 120 OD2 ASP B 824 18.574 -5.061 2.717 1.00 0.00 O ATOM 121 H ASP B 824 20.633 -5.434 4.113 1.00 0.00 H ATOM 122 N ASN B 825 22.722 -8.036 3.712 1.00 0.00 N ATOM 123 CA ASN B 825 23.953 -8.778 3.446 1.00 0.00 C ATOM 124 C ASN B 825 24.301 -9.785 4.567 1.00 0.00 C ATOM 125 O ASN B 825 24.649 -10.925 4.256 1.00 0.00 O ATOM 126 CB ASN B 825 25.085 -7.781 3.182 1.00 0.00 C ATOM 127 CG ASN B 825 26.348 -8.506 2.760 1.00 0.00 C ATOM 128 OD1 ASN B 825 26.448 -9.055 1.675 1.00 0.00 O ATOM 129 ND2 ASN B 825 27.327 -8.560 3.627 1.00 0.00 N ATOM 130 HD22 ASN B 825 27.232 -8.089 4.549 1.00 0.00 H ATOM 131 HD21 ASN B 825 28.200 -9.074 3.394 1.00 0.00 H ATOM 132 H ASN B 825 22.795 -7.121 4.201 1.00 0.00 H ATOM 133 N CYS B 826 24.186 -9.393 5.844 1.00 0.00 N ATOM 134 CA CYS B 826 24.368 -10.278 7.008 1.00 0.00 C ATOM 135 C CYS B 826 23.088 -10.524 7.854 1.00 0.00 C ATOM 136 O CYS B 826 23.086 -11.389 8.735 1.00 0.00 O ATOM 137 CB CYS B 826 25.550 -9.775 7.853 1.00 0.00 C ATOM 138 SG CYS B 826 25.148 -8.247 8.736 1.00 0.00 S ATOM 139 H CYS B 826 23.952 -8.396 6.025 1.00 0.00 H ATOM 140 N GLY B 827 21.989 -9.813 7.577 1.00 0.00 N ATOM 141 CA GLY B 827 20.664 -10.073 8.149 1.00 0.00 C ATOM 142 C GLY B 827 20.396 -9.515 9.554 1.00 0.00 C ATOM 143 O GLY B 827 19.336 -9.817 10.103 1.00 0.00 O ATOM 144 H GLY B 827 22.081 -9.021 6.910 1.00 0.00 H ATOM 145 N ILE B 828 21.275 -8.682 10.135 1.00 0.00 N ATOM 146 CA ILE B 828 20.973 -7.952 11.386 1.00 0.00 C ATOM 147 C ILE B 828 19.777 -7.025 11.203 1.00 0.00 C ATOM 148 O ILE B 828 19.838 -6.048 10.464 1.00 0.00 O ATOM 149 CB ILE B 828 22.207 -7.213 11.973 1.00 0.00 C ATOM 150 CG1 ILE B 828 21.781 -6.327 13.167 1.00 0.00 C ATOM 151 CG2 ILE B 828 22.979 -6.329 10.973 1.00 0.00 C ATOM 152 CD1 ILE B 828 22.895 -6.118 14.197 1.00 0.00 C ATOM 153 H ILE B 828 22.204 -8.545 9.688 1.00 0.00 H ATOM 154 N GLU B 829 18.682 -7.371 11.876 1.00 0.00 N ATOM 155 CA GLU B 829 17.357 -6.783 11.716 1.00 0.00 C ATOM 156 C GLU B 829 17.190 -5.301 11.966 1.00 0.00 C ATOM 157 O GLU B 829 16.258 -4.712 11.413 1.00 0.00 O ATOM 158 CB GLU B 829 16.253 -7.729 12.179 1.00 0.00 C ATOM 159 CG GLU B 829 16.066 -8.002 13.681 1.00 0.00 C ATOM 160 CD GLU B 829 17.278 -8.655 14.383 1.00 0.00 C ATOM 161 OE1 GLU B 829 17.447 -8.429 15.605 1.00 0.00 O ATOM 162 OE2 GLU B 829 18.055 -9.401 13.738 1.00 0.00 O ATOM 163 H GLU B 829 18.780 -8.130 12.580 1.00 0.00 H ATOM 164 N PRO B 830 18.103 -4.684 12.713 1.00 0.00 N ATOM 165 CA PRO B 830 18.133 -3.245 12.705 1.00 0.00 C ATOM 166 C PRO B 830 19.574 -2.751 12.749 1.00 0.00 C ATOM 167 O PRO B 830 20.345 -3.062 13.654 1.00 0.00 O ATOM 168 CB PRO B 830 17.323 -2.847 13.892 1.00 0.00 C ATOM 169 CG PRO B 830 17.764 -3.857 14.926 1.00 0.00 C ATOM 170 CD PRO B 830 18.220 -5.078 14.118 1.00 0.00 C ATOM 171 N ILE B 831 19.967 -1.983 11.748 1.00 0.00 N ATOM 172 CA ILE B 831 21.375 -1.635 11.584 1.00 0.00 C ATOM 173 C ILE B 831 21.827 -0.679 12.694 1.00 0.00 C ATOM 174 O ILE B 831 21.371 0.462 12.749 1.00 0.00 O ATOM 175 CB ILE B 831 21.580 -1.097 10.167 1.00 0.00 C ATOM 176 CG1 ILE B 831 21.399 -2.237 9.135 1.00 0.00 C ATOM 177 CG2 ILE B 831 22.984 -0.505 10.048 1.00 0.00 C ATOM 178 CD1 ILE B 831 20.764 -1.713 7.848 1.00 0.00 C ATOM 179 H ILE B 831 19.266 -1.623 11.070 1.00 0.00 H ATOM 180 N GLN B 832 22.696 -1.171 13.583 1.00 0.00 N ATOM 181 CA GLN B 832 23.320 -0.437 14.689 1.00 0.00 C ATOM 182 C GLN B 832 24.722 0.111 14.319 1.00 0.00 C ATOM 183 O GLN B 832 25.456 -0.512 13.551 1.00 0.00 O ATOM 184 CB GLN B 832 23.323 -1.301 15.967 1.00 0.00 C ATOM 185 CG GLN B 832 21.942 -1.926 16.284 1.00 0.00 C ATOM 186 CD GLN B 832 21.638 -2.085 17.779 1.00 0.00 C ATOM 187 OE1 GLN B 832 22.517 -2.217 18.623 1.00 0.00 O ATOM 188 NE2 GLN B 832 20.377 -2.077 18.167 1.00 0.00 N ATOM 189 HE22 GLN B 832 19.618 -1.966 17.465 1.00 0.00 H ATOM 190 HE21 GLN B 832 20.142 -2.182 19.175 1.00 0.00 H ATOM 191 H GLN B 832 22.955 -2.173 13.480 1.00 0.00 H ATOM 192 N GLY B 833 25.092 1.281 14.860 1.00 0.00 N ATOM 193 CA GLY B 833 26.323 2.033 14.549 1.00 0.00 C ATOM 194 C GLY B 833 26.085 3.242 13.674 1.00 0.00 C ATOM 195 O GLY B 833 26.150 4.358 14.181 1.00 0.00 O ATOM 196 H GLY B 833 24.451 1.698 15.565 1.00 0.00 H ATOM 197 N VAL B 834 25.834 2.973 12.391 1.00 0.00 N ATOM 198 CA VAL B 834 25.360 3.854 11.312 1.00 0.00 C ATOM 199 C VAL B 834 24.562 3.002 10.328 1.00 0.00 C ATOM 200 O VAL B 834 24.971 1.879 10.030 1.00 0.00 O ATOM 201 CB VAL B 834 26.495 4.535 10.528 1.00 0.00 C ATOM 202 CG1 VAL B 834 27.223 5.537 11.401 1.00 0.00 C ATOM 203 CG2 VAL B 834 27.512 3.616 9.850 1.00 0.00 C ATOM 204 H VAL B 834 25.999 1.986 12.110 1.00 0.00 H ATOM 205 N ARG B 835 23.458 3.515 9.777 1.00 0.00 N ATOM 206 CA ARG B 835 22.756 2.839 8.667 1.00 0.00 C ATOM 207 C ARG B 835 23.392 3.165 7.317 1.00 0.00 C ATOM 208 O ARG B 835 23.616 4.329 7.020 1.00 0.00 O ATOM 209 CB ARG B 835 21.253 3.133 8.745 1.00 0.00 C ATOM 210 CG ARG B 835 20.441 2.630 7.536 1.00 0.00 C ATOM 211 CD ARG B 835 18.963 2.912 7.805 1.00 0.00 C ATOM 212 NE ARG B 835 18.112 2.670 6.636 1.00 0.00 N ATOM 213 CZ ARG B 835 16.890 3.124 6.449 1.00 0.00 C ATOM 214 NH1 ARG B 835 16.308 2.834 5.327 1.00 0.00 N ATOM 215 NH2 ARG B 835 16.257 3.832 7.343 1.00 0.00 N ATOM 216 HE ARG B 835 18.513 2.081 5.879 1.00 0.00 H ATOM 217 HH12 ARG B 835 15.343 3.173 5.139 1.00 0.00 H ATOM 218 HH11 ARG B 835 16.806 2.263 4.615 1.00 0.00 H ATOM 219 HH22 ARG B 835 15.292 4.169 7.151 1.00 0.00 H ATOM 220 HH21 ARG B 835 16.717 4.059 8.248 1.00 0.00 H ATOM 221 H ARG B 835 23.083 4.415 10.140 1.00 0.00 H ATOM 222 N TRP B 836 23.637 2.156 6.484 1.00 0.00 N ATOM 223 CA TRP B 836 24.035 2.314 5.085 1.00 0.00 C ATOM 224 C TRP B 836 22.820 2.038 4.182 1.00 0.00 C ATOM 225 O TRP B 836 22.524 0.896 3.844 1.00 0.00 O ATOM 226 CB TRP B 836 25.226 1.381 4.842 1.00 0.00 C ATOM 227 CG TRP B 836 26.554 1.957 5.198 1.00 0.00 C ATOM 228 CD1 TRP B 836 27.250 1.643 6.311 1.00 0.00 C ATOM 229 CD2 TRP B 836 27.389 2.893 4.452 1.00 0.00 C ATOM 230 NE1 TRP B 836 28.493 2.240 6.266 1.00 0.00 N ATOM 231 CE2 TRP B 836 28.616 3.063 5.164 1.00 0.00 C ATOM 232 CE3 TRP B 836 27.254 3.572 3.223 1.00 0.00 C ATOM 233 CZ2 TRP B 836 29.660 3.861 4.677 1.00 0.00 C ATOM 234 CZ3 TRP B 836 28.304 4.365 2.716 1.00 0.00 C ATOM 235 CH2 TRP B 836 29.498 4.519 3.445 1.00 0.00 C ATOM 236 HE1 TRP B 836 29.242 2.089 6.972 1.00 0.00 H ATOM 237 H TRP B 836 23.539 1.189 6.853 1.00 0.00 H ATOM 238 N HIS B 837 22.059 3.078 3.846 1.00 0.00 N ATOM 239 CA HIS B 837 20.839 2.973 3.030 1.00 0.00 C ATOM 240 C HIS B 837 21.166 2.766 1.542 1.00 0.00 C ATOM 241 O HIS B 837 22.064 3.434 1.015 1.00 0.00 O ATOM 242 CB HIS B 837 20.012 4.245 3.243 1.00 0.00 C ATOM 243 CG HIS B 837 18.816 4.367 2.334 1.00 0.00 C ATOM 244 ND1 HIS B 837 17.723 3.497 2.304 1.00 0.00 N ATOM 245 CD2 HIS B 837 18.607 5.375 1.440 1.00 0.00 C ATOM 246 CE1 HIS B 837 16.882 3.998 1.384 1.00 0.00 C ATOM 247 NE2 HIS B 837 17.385 5.128 0.852 1.00 0.00 N ATOM 248 H HIS B 837 22.344 4.021 4.180 1.00 0.00 H ATOM 249 N CYS B 838 20.432 1.888 0.850 1.00 0.00 N ATOM 250 CA CYS B 838 20.515 1.755 -0.598 1.00 0.00 C ATOM 251 C CYS B 838 19.704 2.884 -1.282 1.00 0.00 C ATOM 252 O CYS B 838 18.469 2.868 -1.311 1.00 0.00 O ATOM 253 CB CYS B 838 20.017 0.358 -0.996 1.00 0.00 C ATOM 254 SG CYS B 838 21.293 -0.908 -1.019 1.00 0.00 S ATOM 255 H CYS B 838 19.773 1.273 1.369 1.00 0.00 H ATOM 256 N GLN B 839 20.419 3.843 -1.879 1.00 0.00 N ATOM 257 CA GLN B 839 19.898 5.069 -2.484 1.00 0.00 C ATOM 258 C GLN B 839 18.958 4.879 -3.687 1.00 0.00 C ATOM 259 O GLN B 839 18.016 5.662 -3.827 1.00 0.00 O ATOM 260 CB GLN B 839 21.095 5.928 -2.938 1.00 0.00 C ATOM 261 CG GLN B 839 21.853 6.580 -1.776 1.00 0.00 C ATOM 262 CD GLN B 839 21.145 7.853 -1.335 1.00 0.00 C ATOM 263 OE1 GLN B 839 20.346 7.869 -0.410 1.00 0.00 O ATOM 264 NE2 GLN B 839 21.372 8.959 -2.007 1.00 0.00 N ATOM 265 HE22 GLN B 839 22.049 8.958 -2.796 1.00 0.00 H ATOM 266 HE21 GLN B 839 20.874 9.835 -1.750 1.00 0.00 H ATOM 267 H GLN B 839 21.449 3.704 -1.917 1.00 0.00 H ATOM 268 N ASP B 840 19.196 3.904 -4.575 1.00 0.00 N ATOM 269 CA ASP B 840 18.471 3.800 -5.853 1.00 0.00 C ATOM 270 C ASP B 840 17.378 2.729 -5.807 1.00 0.00 C ATOM 271 O ASP B 840 16.371 2.829 -6.517 1.00 0.00 O ATOM 272 CB ASP B 840 19.442 3.488 -7.005 1.00 0.00 C ATOM 273 CG ASP B 840 19.071 4.120 -8.360 1.00 0.00 C ATOM 274 OD1 ASP B 840 19.727 3.771 -9.371 1.00 0.00 O ATOM 275 OD2 ASP B 840 18.157 4.974 -8.443 1.00 0.00 O ATOM 276 H ASP B 840 19.921 3.193 -4.353 1.00 0.00 H ATOM 277 N CYS B 841 17.568 1.713 -4.961 1.00 0.00 N ATOM 278 CA CYS B 841 16.620 0.634 -4.781 1.00 0.00 C ATOM 279 C CYS B 841 15.248 1.175 -4.259 1.00 0.00 C ATOM 280 O CYS B 841 15.210 2.071 -3.404 1.00 0.00 O ATOM 281 CB CYS B 841 17.185 -0.444 -3.844 1.00 0.00 C ATOM 282 SG CYS B 841 18.978 -0.841 -3.957 1.00 0.00 S ATOM 283 H CYS B 841 18.444 1.696 -4.401 1.00 0.00 H ATOM 284 N PRO B 842 14.122 0.644 -4.764 1.00 0.00 N ATOM 285 CA PRO B 842 12.749 1.111 -4.546 1.00 0.00 C ATOM 286 C PRO B 842 12.162 0.593 -3.215 1.00 0.00 C ATOM 287 O PRO B 842 12.787 -0.251 -2.570 1.00 0.00 O ATOM 288 CB PRO B 842 12.000 0.550 -5.767 1.00 0.00 C ATOM 289 CG PRO B 842 12.676 -0.800 -5.961 1.00 0.00 C ATOM 290 CD PRO B 842 14.127 -0.461 -5.686 1.00 0.00 C ATOM 291 N PRO B 843 10.935 0.993 -2.818 1.00 0.00 N ATOM 292 CA PRO B 843 10.288 0.496 -1.596 1.00 0.00 C ATOM 293 C PRO B 843 10.109 -1.029 -1.535 1.00 0.00 C ATOM 294 O PRO B 843 9.992 -1.582 -0.443 1.00 0.00 O ATOM 295 CB PRO B 843 8.901 1.141 -1.543 1.00 0.00 C ATOM 296 CG PRO B 843 8.932 2.287 -2.545 1.00 0.00 C ATOM 297 CD PRO B 843 10.091 1.975 -3.487 1.00 0.00 C ATOM 298 N GLU B 844 10.073 -1.718 -2.684 1.00 0.00 N ATOM 299 CA GLU B 844 9.782 -3.153 -2.753 1.00 0.00 C ATOM 300 C GLU B 844 10.991 -3.975 -2.290 1.00 0.00 C ATOM 301 O GLU B 844 10.888 -5.036 -1.673 1.00 0.00 O ATOM 302 CB GLU B 844 9.499 -3.538 -4.215 1.00 0.00 C ATOM 303 CG GLU B 844 8.061 -3.284 -4.674 1.00 0.00 C ATOM 304 CD GLU B 844 7.660 -1.795 -4.698 1.00 0.00 C ATOM 305 OE1 GLU B 844 8.390 -0.972 -5.301 1.00 0.00 O ATOM 306 OE2 GLU B 844 6.578 -1.450 -4.157 1.00 0.00 O ATOM 307 H GLU B 844 10.261 -1.209 -3.571 1.00 0.00 H ATOM 308 N MET B 845 12.154 -3.435 -2.648 1.00 0.00 N ATOM 309 CA MET B 845 13.494 -3.964 -2.585 1.00 0.00 C ATOM 310 C MET B 845 14.348 -2.950 -1.830 1.00 0.00 C ATOM 311 O MET B 845 15.389 -2.487 -2.284 1.00 0.00 O ATOM 312 CB MET B 845 13.885 -4.100 -4.042 1.00 0.00 C ATOM 313 CG MET B 845 15.276 -4.677 -4.271 1.00 0.00 C ATOM 314 SD MET B 845 15.578 -6.353 -3.629 1.00 0.00 S ATOM 315 CE MET B 845 14.469 -7.334 -4.676 1.00 0.00 C ATOM 316 H MET B 845 12.085 -2.473 -3.037 1.00 0.00 H ATOM 317 N SER B 846 13.833 -2.491 -0.699 1.00 0.00 N ATOM 318 CA SER B 846 14.412 -1.360 0.019 1.00 0.00 C ATOM 319 C SER B 846 15.591 -1.826 0.853 1.00 0.00 C ATOM 320 O SER B 846 15.530 -1.982 2.074 1.00 0.00 O ATOM 321 CB SER B 846 13.323 -0.620 0.775 1.00 0.00 C ATOM 322 OG SER B 846 12.565 -1.497 1.602 1.00 0.00 O ATOM 323 HG SER B 846 13.165 -1.927 2.262 1.00 0.00 H ATOM 324 H SER B 846 12.987 -2.953 -0.309 1.00 0.00 H ATOM 325 N LEU B 847 16.664 -2.146 0.135 1.00 0.00 N ATOM 326 CA LEU B 847 17.873 -2.657 0.723 1.00 0.00 C ATOM 327 C LEU B 847 18.458 -1.658 1.738 1.00 0.00 C ATOM 328 O LEU B 847 18.272 -0.438 1.675 1.00 0.00 O ATOM 329 CB LEU B 847 18.943 -2.986 -0.317 1.00 0.00 C ATOM 330 CG LEU B 847 18.941 -4.410 -0.871 1.00 0.00 C ATOM 331 CD1 LEU B 847 18.225 -4.506 -2.195 1.00 0.00 C ATOM 332 CD2 LEU B 847 20.366 -4.937 -1.047 1.00 0.00 C ATOM 333 H LEU B 847 16.627 -2.021 -0.897 1.00 0.00 H ATOM 334 N ASP B 848 19.193 -2.222 2.674 1.00 0.00 N ATOM 335 CA ASP B 848 20.051 -1.530 3.617 1.00 0.00 C ATOM 336 C ASP B 848 21.238 -2.442 3.941 1.00 0.00 C ATOM 337 O ASP B 848 21.117 -3.667 3.893 1.00 0.00 O ATOM 338 CB ASP B 848 19.337 -1.134 4.911 1.00 0.00 C ATOM 339 CG ASP B 848 18.055 -0.330 4.714 1.00 0.00 C ATOM 340 OD1 ASP B 848 18.170 0.904 4.552 1.00 0.00 O ATOM 341 OD2 ASP B 848 16.961 -0.931 4.829 1.00 0.00 O ATOM 342 H ASP B 848 19.155 -3.259 2.743 1.00 0.00 H ATOM 343 N PHE B 849 22.371 -1.848 4.292 1.00 0.00 N ATOM 344 CA PHE B 849 23.552 -2.535 4.788 1.00 0.00 C ATOM 345 C PHE B 849 23.964 -1.986 6.154 1.00 0.00 C ATOM 346 O PHE B 849 23.594 -0.868 6.526 1.00 0.00 O ATOM 347 CB PHE B 849 24.702 -2.446 3.775 1.00 0.00 C ATOM 348 CG PHE B 849 24.499 -3.120 2.419 1.00 0.00 C ATOM 349 CD1 PHE B 849 25.124 -2.569 1.281 1.00 0.00 C ATOM 350 CD2 PHE B 849 23.727 -4.297 2.277 1.00 0.00 C ATOM 351 CE1 PHE B 849 24.986 -3.184 0.024 1.00 0.00 C ATOM 352 CE2 PHE B 849 23.544 -4.878 1.007 1.00 0.00 C ATOM 353 CZ PHE B 849 24.192 -4.333 -0.112 1.00 0.00 C ATOM 354 H PHE B 849 22.418 -0.813 4.206 1.00 0.00 H ATOM 355 N CYS B 850 24.704 -2.788 6.915 1.00 0.00 N ATOM 356 CA CYS B 850 25.379 -2.336 8.123 1.00 0.00 C ATOM 357 C CYS B 850 26.813 -1.878 7.787 1.00 0.00 C ATOM 358 O CYS B 850 27.311 -2.131 6.688 1.00 0.00 O ATOM 359 CB CYS B 850 25.260 -3.406 9.233 1.00 0.00 C ATOM 360 SG CYS B 850 26.074 -4.965 8.824 1.00 0.00 S ATOM 361 H CYS B 850 24.805 -3.784 6.634 1.00 0.00 H ATOM 362 N ASP B 851 27.479 -1.157 8.697 1.00 0.00 N ATOM 363 CA ASP B 851 28.840 -0.658 8.427 1.00 0.00 C ATOM 364 C ASP B 851 29.885 -1.786 8.298 1.00 0.00 C ATOM 365 O ASP B 851 30.926 -1.620 7.660 1.00 0.00 O ATOM 366 CB ASP B 851 29.199 0.423 9.446 1.00 0.00 C ATOM 367 CG ASP B 851 30.542 1.093 9.126 1.00 0.00 C ATOM 368 OD1 ASP B 851 31.455 1.053 9.985 1.00 0.00 O ATOM 369 OD2 ASP B 851 30.664 1.682 8.026 1.00 0.00 O ATOM 370 H ASP B 851 27.029 -0.945 9.610 1.00 0.00 H ATOM 371 N SER B 852 29.576 -2.970 8.835 1.00 0.00 N ATOM 372 CA SER B 852 30.338 -4.205 8.600 1.00 0.00 C ATOM 373 C SER B 852 30.155 -4.724 7.166 1.00 0.00 C ATOM 374 O SER B 852 31.017 -5.454 6.667 1.00 0.00 O ATOM 375 CB SER B 852 29.787 -5.327 9.486 1.00 0.00 C ATOM 376 OG SER B 852 29.942 -5.051 10.872 1.00 0.00 O ATOM 377 HG SER B 852 29.572 -5.802 11.400 1.00 0.00 H ATOM 378 H SER B 852 28.745 -3.021 9.458 1.00 0.00 H ATOM 379 N CYS B 853 29.032 -4.372 6.532 1.00 0.00 N ATOM 380 CA CYS B 853 28.549 -4.927 5.276 1.00 0.00 C ATOM 381 C CYS B 853 28.585 -3.991 4.041 1.00 0.00 C ATOM 382 O CYS B 853 28.527 -4.505 2.922 1.00 0.00 O ATOM 383 CB CYS B 853 27.122 -5.466 5.512 1.00 0.00 C ATOM 384 SG CYS B 853 27.182 -7.090 6.293 1.00 0.00 S ATOM 385 H CYS B 853 28.450 -3.634 6.977 1.00 0.00 H ATOM 386 N SER B 854 28.653 -2.657 4.172 1.00 0.00 N ATOM 387 CA SER B 854 28.526 -1.750 3.014 1.00 0.00 C ATOM 388 C SER B 854 29.693 -1.766 2.020 1.00 0.00 C ATOM 389 O SER B 854 29.590 -1.160 0.952 1.00 0.00 O ATOM 390 CB SER B 854 28.257 -0.340 3.500 1.00 0.00 C ATOM 391 OG SER B 854 29.286 0.016 4.407 1.00 0.00 O ATOM 392 HG SER B 854 29.129 0.936 4.738 1.00 0.00 H ATOM 393 H SER B 854 28.800 -2.250 5.118 1.00 0.00 H ATOM 394 N ASP B 855 30.778 -2.490 2.323 1.00 0.00 N ATOM 395 CA ASP B 855 31.837 -2.781 1.348 1.00 0.00 C ATOM 396 C ASP B 855 31.299 -3.672 0.201 1.00 0.00 C ATOM 397 O ASP B 855 31.951 -3.824 -0.834 1.00 0.00 O ATOM 398 CB ASP B 855 33.013 -3.479 2.050 1.00 0.00 C ATOM 399 CG ASP B 855 33.723 -2.626 3.120 1.00 0.00 C ATOM 400 OD1 ASP B 855 34.261 -3.216 4.087 1.00 0.00 O ATOM 401 OD2 ASP B 855 33.788 -1.380 2.987 1.00 0.00 O ATOM 402 H ASP B 855 30.875 -2.862 3.289 1.00 0.00 H ATOM 403 N CYS B 856 30.106 -4.263 0.378 1.00 0.00 N ATOM 404 CA CYS B 856 29.414 -5.065 -0.626 1.00 0.00 C ATOM 405 C CYS B 856 28.818 -4.200 -1.753 1.00 0.00 C ATOM 406 O CYS B 856 28.288 -3.109 -1.527 1.00 0.00 O ATOM 407 CB CYS B 856 28.356 -5.929 0.076 1.00 0.00 C ATOM 408 SG CYS B 856 27.461 -7.000 -1.084 1.00 0.00 S ATOM 409 H CYS B 856 29.640 -4.140 1.300 1.00 0.00 H ATOM 410 N LEU B 857 28.891 -4.728 -2.975 1.00 0.00 N ATOM 411 CA LEU B 857 28.430 -4.088 -4.215 1.00 0.00 C ATOM 412 C LEU B 857 27.773 -5.130 -5.141 1.00 0.00 C ATOM 413 O LEU B 857 28.211 -5.391 -6.263 1.00 0.00 O ATOM 414 CB LEU B 857 29.595 -3.285 -4.825 1.00 0.00 C ATOM 415 CG LEU B 857 29.125 -2.284 -5.893 1.00 0.00 C ATOM 416 CD1 LEU B 857 28.379 -1.079 -5.306 1.00 0.00 C ATOM 417 CD2 LEU B 857 30.321 -1.750 -6.681 1.00 0.00 C ATOM 418 H LEU B 857 29.311 -5.676 -3.058 1.00 0.00 H ATOM 419 N HIS B 858 26.750 -5.786 -4.593 1.00 0.00 N ATOM 420 CA HIS B 858 25.936 -6.825 -5.230 1.00 0.00 C ATOM 421 C HIS B 858 25.063 -6.297 -6.368 1.00 0.00 C ATOM 422 O HIS B 858 24.881 -5.091 -6.560 1.00 0.00 O ATOM 423 CB HIS B 858 25.106 -7.511 -4.125 1.00 0.00 C ATOM 424 CG HIS B 858 24.306 -8.715 -4.551 1.00 0.00 C ATOM 425 ND1 HIS B 858 24.781 -9.757 -5.352 1.00 0.00 N ATOM 426 CD2 HIS B 858 23.044 -9.017 -4.127 1.00 0.00 C ATOM 427 CE1 HIS B 858 23.785 -10.657 -5.412 1.00 0.00 C ATOM 428 NE2 HIS B 858 22.731 -10.241 -4.684 1.00 0.00 N ATOM 429 H HIS B 858 26.505 -5.535 -3.614 1.00 0.00 H ATOM 430 N GLU B 859 24.543 -7.240 -7.149 1.00 0.00 N ATOM 431 CA GLU B 859 23.599 -6.996 -8.210 1.00 0.00 C ATOM 432 C GLU B 859 22.445 -8.017 -8.192 1.00 0.00 C ATOM 433 O GLU B 859 22.663 -9.232 -8.219 1.00 0.00 O ATOM 434 CB GLU B 859 24.318 -7.012 -9.552 1.00 0.00 C ATOM 435 CG GLU B 859 25.502 -6.045 -9.709 1.00 0.00 C ATOM 436 CD GLU B 859 25.617 -5.574 -11.169 1.00 0.00 C ATOM 437 OE1 GLU B 859 25.813 -6.421 -12.075 1.00 0.00 O ATOM 438 OE2 GLU B 859 25.474 -4.352 -11.410 1.00 0.00 O ATOM 439 H GLU B 859 24.839 -8.223 -6.982 1.00 0.00 H ATOM 440 N THR B 860 21.212 -7.510 -8.182 1.00 0.00 N ATOM 441 CA THR B 860 19.953 -8.255 -8.345 1.00 0.00 C ATOM 442 C THR B 860 19.259 -7.788 -9.635 1.00 0.00 C ATOM 443 O THR B 860 19.909 -7.247 -10.531 1.00 0.00 O ATOM 444 CB THR B 860 19.048 -8.088 -7.104 1.00 0.00 C ATOM 445 OG1 THR B 860 18.498 -6.782 -7.047 1.00 0.00 O ATOM 446 CG2 THR B 860 19.758 -8.340 -5.777 1.00 0.00 C ATOM 447 HG1 THR B 860 17.924 -6.702 -6.245 1.00 0.00 H ATOM 448 H THR B 860 21.131 -6.482 -8.045 1.00 0.00 H ATOM 449 N ASP B 861 17.939 -7.950 -9.763 1.00 0.00 N ATOM 450 CA ASP B 861 17.167 -7.335 -10.852 1.00 0.00 C ATOM 451 C ASP B 861 17.157 -5.790 -10.771 1.00 0.00 C ATOM 452 O ASP B 861 16.927 -5.129 -11.784 1.00 0.00 O ATOM 453 CB ASP B 861 15.724 -7.870 -10.831 1.00 0.00 C ATOM 454 CG ASP B 861 15.593 -9.387 -11.072 1.00 0.00 C ATOM 455 OD1 ASP B 861 16.492 -10.012 -11.687 1.00 0.00 O ATOM 456 OD2 ASP B 861 14.551 -9.962 -10.672 1.00 0.00 O ATOM 457 H ASP B 861 17.438 -8.535 -9.064 1.00 0.00 H ATOM 458 N ILE B 862 17.429 -5.209 -9.588 1.00 0.00 N ATOM 459 CA ILE B 862 17.261 -3.774 -9.286 1.00 0.00 C ATOM 460 C ILE B 862 18.431 -3.161 -8.501 1.00 0.00 C ATOM 461 O ILE B 862 18.882 -2.061 -8.828 1.00 0.00 O ATOM 462 CB ILE B 862 15.941 -3.535 -8.519 1.00 0.00 C ATOM 463 CG1 ILE B 862 14.742 -4.134 -9.295 1.00 0.00 C ATOM 464 CG2 ILE B 862 15.828 -2.027 -8.252 1.00 0.00 C ATOM 465 CD1 ILE B 862 13.345 -3.752 -8.790 1.00 0.00 C ATOM 466 H ILE B 862 17.786 -5.820 -8.826 1.00 0.00 H ATOM 467 N HIS B 863 18.930 -3.841 -7.474 1.00 0.00 N ATOM 468 CA HIS B 863 20.168 -3.439 -6.817 1.00 0.00 C ATOM 469 C HIS B 863 21.337 -3.724 -7.791 1.00 0.00 C ATOM 470 O HIS B 863 21.312 -4.734 -8.499 1.00 0.00 O ATOM 471 CB HIS B 863 20.247 -4.172 -5.475 1.00 0.00 C ATOM 472 CG HIS B 863 21.476 -3.871 -4.653 1.00 0.00 C ATOM 473 ND1 HIS B 863 21.677 -2.786 -3.820 1.00 0.00 N ATOM 474 CD2 HIS B 863 22.559 -4.699 -4.539 1.00 0.00 C ATOM 475 CE1 HIS B 863 22.891 -2.970 -3.248 1.00 0.00 C ATOM 476 NE2 HIS B 863 23.463 -4.109 -3.653 1.00 0.00 N ATOM 477 H HIS B 863 18.424 -4.682 -7.130 1.00 0.00 H ATOM 478 N LYS B 864 22.319 -2.819 -7.914 1.00 0.00 N ATOM 479 CA LYS B 864 23.361 -2.867 -8.953 1.00 0.00 C ATOM 480 C LYS B 864 24.678 -2.263 -8.490 1.00 0.00 C ATOM 481 O LYS B 864 24.715 -1.467 -7.551 1.00 0.00 O ATOM 482 CB LYS B 864 22.955 -2.055 -10.206 1.00 0.00 C ATOM 483 CG LYS B 864 21.679 -2.483 -10.927 1.00 0.00 C ATOM 484 CD LYS B 864 21.772 -3.874 -11.572 1.00 0.00 C ATOM 485 CE LYS B 864 20.361 -4.333 -11.944 1.00 0.00 C ATOM 486 NZ LYS B 864 20.372 -5.600 -12.732 1.00 0.00 N ATOM 487 HZ1 LYS B 864 20.908 -5.455 -13.611 1.00 0.00 H ATOM 488 HZ2 LYS B 864 20.820 -6.352 -12.171 1.00 0.00 H ATOM 489 HZ3 LYS B 864 19.395 -5.873 -12.961 1.00 0.00 H ATOM 490 H LYS B 864 22.346 -2.034 -7.233 1.00 0.00 H ATOM 491 N GLU B 865 25.744 -2.543 -9.237 1.00 0.00 N ATOM 492 CA GLU B 865 27.013 -1.843 -9.077 1.00 0.00 C ATOM 493 C GLU B 865 26.886 -0.364 -9.528 1.00 0.00 C ATOM 494 O GLU B 865 27.766 0.446 -9.238 1.00 0.00 O ATOM 495 CB GLU B 865 28.134 -2.517 -9.890 1.00 0.00 C ATOM 496 CG GLU B 865 28.579 -3.893 -9.376 1.00 0.00 C ATOM 497 CD GLU B 865 29.467 -4.650 -10.386 1.00 0.00 C ATOM 498 OE1 GLU B 865 30.288 -4.019 -11.098 1.00 0.00 O ATOM 499 OE2 GLU B 865 29.381 -5.901 -10.452 1.00 0.00 O ATOM 500 H GLU B 865 25.669 -3.287 -9.960 1.00 0.00 H ATOM 501 N ASP B 866 25.798 -0.012 -10.237 1.00 0.00 N ATOM 502 CA ASP B 866 25.543 1.339 -10.779 1.00 0.00 C ATOM 503 C ASP B 866 24.742 2.225 -9.802 1.00 0.00 C ATOM 504 O ASP B 866 24.799 3.455 -9.838 1.00 0.00 O ATOM 505 CB ASP B 866 24.780 1.221 -12.110 1.00 0.00 C ATOM 506 CG ASP B 866 25.548 0.500 -13.235 1.00 0.00 C ATOM 507 OD1 ASP B 866 26.803 0.527 -13.259 1.00 0.00 O ATOM 508 OD2 ASP B 866 24.883 -0.069 -14.133 1.00 0.00 O ATOM 509 H ASP B 866 25.083 -0.745 -10.417 1.00 0.00 H ATOM 510 N HIS B 867 24.002 1.573 -8.914 1.00 0.00 N ATOM 511 CA HIS B 867 23.303 2.133 -7.779 1.00 0.00 C ATOM 512 C HIS B 867 24.287 2.642 -6.676 1.00 0.00 C ATOM 513 O HIS B 867 25.507 2.448 -6.752 1.00 0.00 O ATOM 514 CB HIS B 867 22.335 1.015 -7.365 1.00 0.00 C ATOM 515 CG HIS B 867 22.083 0.913 -5.911 1.00 0.00 C ATOM 516 ND1 HIS B 867 21.227 1.707 -5.188 1.00 0.00 N ATOM 517 CD2 HIS B 867 22.724 0.057 -5.069 1.00 0.00 C ATOM 518 CE1 HIS B 867 21.374 1.348 -3.917 1.00 0.00 C ATOM 519 NE2 HIS B 867 22.243 0.327 -3.794 1.00 0.00 N ATOM 520 H HIS B 867 23.915 0.546 -9.050 1.00 0.00 H ATOM 521 N GLN B 868 23.769 3.354 -5.664 1.00 0.00 N ATOM 522 CA GLN B 868 24.539 4.100 -4.656 1.00 0.00 C ATOM 523 C GLN B 868 24.212 3.736 -3.190 1.00 0.00 C ATOM 524 O GLN B 868 23.067 3.464 -2.838 1.00 0.00 O ATOM 525 CB GLN B 868 24.401 5.610 -4.931 1.00 0.00 C ATOM 526 CG GLN B 868 24.937 6.067 -6.302 1.00 0.00 C ATOM 527 CD GLN B 868 26.461 6.000 -6.422 1.00 0.00 C ATOM 528 OE1 GLN B 868 27.168 6.970 -6.177 1.00 0.00 O ATOM 529 NE2 GLN B 868 27.038 4.873 -6.788 1.00 0.00 N ATOM 530 HE22 GLN B 868 26.457 4.037 -7.001 1.00 0.00 H ATOM 531 HE21 GLN B 868 28.074 4.820 -6.864 1.00 0.00 H ATOM 532 H GLN B 868 22.732 3.381 -5.585 1.00 0.00 H ATOM 533 N LEU B 869 25.222 3.759 -2.312 1.00 0.00 N ATOM 534 CA LEU B 869 25.078 3.561 -0.866 1.00 0.00 C ATOM 535 C LEU B 869 25.253 4.891 -0.106 1.00 0.00 C ATOM 536 O LEU B 869 26.062 5.729 -0.505 1.00 0.00 O ATOM 537 CB LEU B 869 26.091 2.502 -0.396 1.00 0.00 C ATOM 538 CG LEU B 869 26.034 1.109 -1.059 1.00 0.00 C ATOM 539 CD1 LEU B 869 24.637 0.497 -1.003 1.00 0.00 C ATOM 540 CD2 LEU B 869 26.571 1.012 -2.491 1.00 0.00 C ATOM 541 H LEU B 869 26.179 3.930 -2.682 1.00 0.00 H ATOM 542 N GLU B 870 24.518 5.084 0.995 1.00 0.00 N ATOM 543 CA GLU B 870 24.496 6.349 1.752 1.00 0.00 C ATOM 544 C GLU B 870 24.608 6.120 3.278 1.00 0.00 C ATOM 545 O GLU B 870 23.730 5.461 3.846 1.00 0.00 O ATOM 546 CB GLU B 870 23.218 7.118 1.379 1.00 0.00 C ATOM 547 CG GLU B 870 22.913 8.393 2.180 1.00 0.00 C ATOM 548 CD GLU B 870 23.868 9.578 1.911 1.00 0.00 C ATOM 549 OE1 GLU B 870 24.744 9.499 1.017 1.00 0.00 O ATOM 550 OE2 GLU B 870 23.716 10.629 2.581 1.00 0.00 O ATOM 551 H GLU B 870 23.929 4.298 1.336 1.00 0.00 H ATOM 552 N PRO B 871 25.641 6.658 3.959 1.00 0.00 N ATOM 553 CA PRO B 871 25.777 6.591 5.416 1.00 0.00 C ATOM 554 C PRO B 871 24.791 7.543 6.113 1.00 0.00 C ATOM 555 O PRO B 871 24.629 8.705 5.724 1.00 0.00 O ATOM 556 CB PRO B 871 27.225 6.984 5.704 1.00 0.00 C ATOM 557 CG PRO B 871 27.594 7.927 4.561 1.00 0.00 C ATOM 558 CD PRO B 871 26.736 7.440 3.394 1.00 0.00 C ATOM 559 N ILE B 872 24.169 7.055 7.188 1.00 0.00 N ATOM 560 CA ILE B 872 23.182 7.772 8.002 1.00 0.00 C ATOM 561 C ILE B 872 23.633 7.759 9.465 1.00 0.00 C ATOM 562 O ILE B 872 23.730 6.703 10.095 1.00 0.00 O ATOM 563 CB ILE B 872 21.771 7.178 7.799 1.00 0.00 C ATOM 564 CG1 ILE B 872 21.328 7.307 6.324 1.00 0.00 C ATOM 565 CG2 ILE B 872 20.769 7.852 8.753 1.00 0.00 C ATOM 566 CD1 ILE B 872 19.952 6.703 6.011 1.00 0.00 C ATOM 567 H ILE B 872 24.404 6.083 7.473 1.00 0.00 H ATOM 568 N TYR B 873 23.912 8.953 9.997 1.00 0.00 N ATOM 569 CA TYR B 873 24.500 9.189 11.327 1.00 0.00 C ATOM 570 C TYR B 873 23.499 9.698 12.371 1.00 0.00 C ATOM 571 O TYR B 873 23.836 10.460 13.284 1.00 0.00 O ATOM 572 CB TYR B 873 25.674 10.157 11.215 1.00 0.00 C ATOM 573 CG TYR B 873 26.824 9.766 10.302 1.00 0.00 C ATOM 574 CD1 TYR B 873 26.968 8.447 9.833 1.00 0.00 C ATOM 575 CD2 TYR B 873 27.795 10.730 9.970 1.00 0.00 C ATOM 576 CE1 TYR B 873 28.092 8.079 9.071 1.00 0.00 C ATOM 577 CE2 TYR B 873 28.909 10.377 9.183 1.00 0.00 C ATOM 578 CZ TYR B 873 29.062 9.045 8.733 1.00 0.00 C ATOM 579 OH TYR B 873 30.141 8.684 7.983 1.00 0.00 O ATOM 580 HH TYR B 873 30.080 7.721 7.761 1.00 0.00 H ATOM 581 H TYR B 873 23.694 9.791 9.420 1.00 0.00 H ATOM 582 N ARG B 874 22.253 9.270 12.209 1.00 0.00 N ATOM 583 CA ARG B 874 21.135 9.629 13.090 1.00 0.00 C ATOM 584 C ARG B 874 19.970 8.629 13.043 1.00 0.00 C ATOM 585 O ARG B 874 19.991 7.739 12.164 1.00 0.00 O ATOM 586 CB ARG B 874 20.666 11.071 12.790 1.00 0.00 C ATOM 587 CG ARG B 874 20.357 11.408 11.319 1.00 0.00 C ATOM 588 CD ARG B 874 19.132 10.686 10.756 1.00 0.00 C ATOM 589 NE ARG B 874 18.818 11.133 9.385 1.00 0.00 N ATOM 590 CZ ARG B 874 17.827 10.700 8.630 1.00 0.00 C ATOM 591 NH1 ARG B 874 17.651 11.182 7.435 1.00 0.00 N ATOM 592 NH2 ARG B 874 16.997 9.782 9.039 1.00 0.00 N ATOM 593 OXT ARG B 874 19.072 8.721 13.912 1.00 0.00 O ATOM 594 HE ARG B 874 19.438 11.860 8.974 1.00 0.00 H ATOM 595 HH12 ARG B 874 16.868 10.836 6.845 1.00 0.00 H ATOM 596 HH11 ARG B 874 18.294 11.913 7.069 1.00 0.00 H ATOM 597 HH22 ARG B 874 16.226 9.464 8.418 1.00 0.00 H ATOM 598 HH21 ARG B 874 17.105 9.368 9.987 1.00 0.00 H ATOM 599 H ARG B 874 22.056 8.639 11.406 1.00 0.00 H TER 600 ARG B 874 HETATM 601 ZN ZN A 1 25.525 -6.551 7.513 1.00 0.00 ZN HETATM 602 ZN ZN A 2 20.915 -1.036 -3.087 1.00 0.00 ZN HETATM 603 N ALA A 3 16.816 -3.517 4.075 1.00 0.24 N HETATM 604 CA ALA A 3 15.508 -4.182 4.058 1.00 0.06 C HETATM 605 C ALA A 3 14.618 -3.624 5.148 1.00 0.23 C HETATM 606 O ALA A 3 14.963 -3.749 6.318 1.00 -0.39 O HETATM 607 N ALA A 3 13.453 -3.058 4.812 1.00 -0.26 N HETATM 608 CA ALA A 3 12.445 -2.703 5.829 1.00 0.13 C HETATM 609 C ALA A 3 11.894 -3.954 6.529 1.00 0.20 C HETATM 610 O ALA A 3 11.539 -4.932 5.870 1.00 -0.39 O HETATM 611 N ALA A 3 11.784 -3.891 7.855 1.00 -0.26 N HETATM 612 CA ALA A 3 11.155 -4.917 8.714 1.00 0.16 C HETATM 613 C ALA A 3 10.024 -4.354 9.589 1.00 0.21 C HETATM 614 O ALA A 3 9.137 -5.109 9.992 1.00 -0.39 O HETATM 615 N ALA A 3 9.997 -3.030 9.837 1.00 -0.26 N HETATM 616 CA ALA A 3 8.901 -2.314 10.522 1.00 0.13 C HETATM 617 C ALA A 3 7.861 -1.767 9.527 1.00 0.20 C HETATM 618 O ALA A 3 8.214 -1.112 8.542 1.00 -0.39 O HETATM 619 N ALA A 3 6.578 -2.001 9.812 1.00 -0.26 N HETATM 620 CA ALA A 3 5.441 -1.504 9.015 1.00 0.13 C HETATM 621 C ALA A 3 5.267 0.025 9.106 1.00 0.20 C HETATM 622 O ALA A 3 5.650 0.658 10.091 1.00 -0.39 O HETATM 623 N ALA A 3 4.675 0.623 8.067 1.00 -0.26 N HETATM 624 CA ALA A 3 4.369 2.070 7.994 1.00 0.16 C HETATM 625 C ALA A 3 3.276 2.465 9.004 1.00 0.21 C HETATM 626 O ALA A 3 2.416 1.650 9.341 1.00 -0.39 O HETATM 627 N ALA A 3 3.276 3.721 9.470 1.00 -0.26 N HETATM 628 CA ALA A 3 2.313 4.280 10.433 1.00 0.13 C HETATM 629 C ALA A 3 0.900 4.524 9.833 1.00 0.20 C HETATM 630 O ALA A 3 0.399 5.652 9.796 1.00 -0.39 O HETATM 631 N ALA A 3 0.262 3.454 9.331 1.00 -0.26 N HETATM 632 CA ALA A 3 -1.035 3.466 8.615 1.00 0.13 C HETATM 633 C ALA A 3 -2.244 3.866 9.472 1.00 0.20 C HETATM 634 O ALA A 3 -3.208 4.410 8.933 1.00 -0.39 O HETATM 635 N ALA A 3 -2.198 3.592 10.786 1.00 -0.26 N HETATM 636 CA ALA A 3 -3.228 3.939 11.799 1.00 0.13 C HETATM 637 C ALA A 3 -4.658 3.498 11.407 1.00 0.20 C HETATM 638 O ALA A 3 -5.643 4.193 11.666 1.00 -0.39 O HETATM 639 N ALA A 3 -4.763 2.345 10.737 1.00 -0.26 N HETATM 640 CA ALA A 3 -6.012 1.791 10.186 1.00 0.15 C HETATM 641 C ALA A 3 -5.911 0.275 9.962 1.00 0.21 C HETATM 642 O ALA A 3 -4.848 -0.234 9.587 1.00 -0.39 O HETATM 643 N ALA A 3 -7.020 -0.442 10.194 1.00 -0.26 N HETATM 644 CA ALA A 3 -7.190 -1.895 9.958 1.00 0.16 C HETATM 645 C ALA A 3 -6.034 -2.712 10.571 1.00 0.21 C HETATM 646 O ALA A 3 -5.356 -3.477 9.883 1.00 -0.39 O HETATM 647 N ALA A 3 -5.759 -2.461 11.863 1.00 -0.27 N HETATM 648 CA ALA A 3 -4.592 -2.929 12.642 1.00 0.08 C HETATM 649 C ALA A 3 -4.120 -4.355 12.349 1.00 0.06 C HETATM 650 O ALA A 3 -4.788 -5.312 12.799 1.00 -0.57 O HETATM 651 OXT ALA A 3 -3.068 -4.485 11.683 1.00 -0.57 O HETATM 652 H100 ALA A 3 -4.855 -2.874 13.709 1.00 0.07 H HETATM 653 H101 ALA A 3 -3.754 -2.248 12.435 1.00 0.07 H HETATM 654 H99 ALA A 3 -6.419 -1.893 12.354 1.00 0.19 H HETATM 655 CB ALA A 3 -7.439 -2.185 8.459 1.00 0.09 C HETATM 656 OG1 ALA A 3 -8.426 -1.308 7.940 1.00 -0.39 O HETATM 657 H95 ALA A 3 -8.132 -0.410 8.036 1.00 0.21 H HETATM 658 CG2 ALA A 3 -7.984 -3.593 8.191 1.00 -0.03 C HETATM 659 H96 ALA A 3 -8.136 -3.728 7.110 1.00 0.03 H HETATM 660 H97 ALA A 3 -8.943 -3.721 8.715 1.00 0.03 H HETATM 661 H98 ALA A 3 -7.264 -4.340 8.556 1.00 0.03 H HETATM 662 H94 ALA A 3 -6.491 -2.050 7.918 1.00 0.06 H HETATM 663 H93 ALA A 3 -8.102 -2.202 10.491 1.00 0.08 H HETATM 664 H92 ALA A 3 -7.808 0.051 10.562 1.00 0.19 H HETATM 665 CB ALA A 3 -6.352 2.498 8.864 1.00 0.08 C HETATM 666 OG ALA A 3 -7.552 1.981 8.305 1.00 -0.39 O HETATM 667 H91 ALA A 3 -7.447 1.052 8.136 1.00 0.21 H HETATM 668 H89 ALA A 3 -5.528 2.345 8.152 1.00 0.06 H HETATM 669 H90 ALA A 3 -6.478 3.574 9.053 1.00 0.06 H HETATM 670 H88 ALA A 3 -6.822 1.980 10.905 1.00 0.08 H HETATM 671 H87 ALA A 3 -3.926 1.816 10.599 1.00 0.19 H HETATM 672 CB ALA A 3 -3.081 5.434 12.163 1.00 -0.01 C HETATM 673 CG ALA A 3 -3.624 5.772 13.565 1.00 -0.04 C HETATM 674 CD ALA A 3 -3.393 7.238 13.967 1.00 -0.01 C HETATM 675 CE ALA A 3 -4.200 8.215 13.098 1.00 -0.04 C HETATM 676 NZ ALA A 3 -4.011 9.629 13.536 1.00 0.22 N HETATM 677 H84 ALA A 3 -4.554 10.239 12.945 1.00 0.20 H HETATM 678 H85 ALA A 3 -3.036 9.875 13.467 1.00 0.20 H HETATM 679 H86 ALA A 3 -4.316 9.728 14.492 1.00 0.20 H HETATM 680 H82 ALA A 3 -5.267 7.959 13.171 1.00 0.08 H HETATM 681 H83 ALA A 3 -3.870 8.118 12.053 1.00 0.08 H HETATM 682 H80 ALA A 3 -2.323 7.470 13.860 1.00 0.03 H HETATM 683 H81 ALA A 3 -3.693 7.368 15.017 1.00 0.03 H HETATM 684 H78 ALA A 3 -3.122 5.125 14.300 1.00 0.03 H HETATM 685 H79 ALA A 3 -4.706 5.572 13.579 1.00 0.03 H HETATM 686 H76 ALA A 3 -3.632 6.031 11.421 1.00 0.03 H HETATM 687 H77 ALA A 3 -2.014 5.699 12.128 1.00 0.03 H HETATM 688 H75 ALA A 3 -2.983 3.371 12.708 1.00 0.08 H HETATM 689 H74 ALA A 3 -1.389 3.105 11.116 1.00 0.19 H HETATM 690 CB ALA A 3 -1.250 2.103 7.918 1.00 -0.01 C HETATM 691 CG ALA A 3 -1.185 0.875 8.848 1.00 -0.02 C HETATM 692 CD ALA A 3 -1.346 -0.433 8.059 1.00 0.06 C HETATM 693 NE ALA A 3 -0.852 -1.594 8.826 1.00 -0.27 N HETATM 694 CZ ALA A 3 -1.540 -2.384 9.631 1.00 0.29 C HETATM 695 NH1 ALA A 3 -2.788 -2.209 9.929 1.00 -0.28 N HETATM 696 H70 ALA A 3 -3.263 -2.866 10.565 1.00 0.26 H HETATM 697 H71 ALA A 3 -3.306 -1.413 9.530 1.00 0.26 H HETATM 698 NH2 ALA A 3 -0.990 -3.413 10.191 1.00 -0.28 N HETATM 699 H72 ALA A 3 0.001 -3.629 10.011 1.00 0.26 H HETATM 700 H73 ALA A 3 -1.543 -4.016 10.817 1.00 0.26 H HETATM 701 H69 ALA A 3 0.149 -1.814 8.721 1.00 0.26 H HETATM 702 H67 ALA A 3 -0.777 -0.356 7.121 1.00 0.07 H HETATM 703 H68 ALA A 3 -2.411 -0.583 7.830 1.00 0.07 H HETATM 704 H65 ALA A 3 -1.992 0.946 9.592 1.00 0.03 H HETATM 705 H66 ALA A 3 -0.212 0.866 9.362 1.00 0.03 H HETATM 706 H63 ALA A 3 -0.473 1.988 7.147 1.00 0.03 H HETATM 707 H64 ALA A 3 -2.241 2.117 7.441 1.00 0.03 H HETATM 708 H62 ALA A 3 -0.953 4.228 7.826 1.00 0.08 H HETATM 709 H61 ALA A 3 0.704 2.565 9.452 1.00 0.19 H HETATM 710 CB ALA A 3 2.944 5.541 11.047 1.00 -0.02 C HETATM 711 H58 ALA A 3 2.246 5.984 11.773 1.00 0.03 H HETATM 712 H59 ALA A 3 3.156 6.270 10.251 1.00 0.03 H HETATM 713 H60 ALA A 3 3.881 5.271 11.556 1.00 0.03 H HETATM 714 H57 ALA A 3 2.186 3.544 11.241 1.00 0.08 H HETATM 715 H56 ALA A 3 3.993 4.332 9.134 1.00 0.19 H HETATM 716 CB ALA A 3 3.967 2.438 6.553 1.00 0.09 C HETATM 717 OG1 ALA A 3 4.981 1.989 5.674 1.00 -0.39 O HETATM 718 H52 ALA A 3 4.745 2.210 4.781 1.00 0.21 H HETATM 719 CG2 ALA A 3 3.810 3.933 6.292 1.00 -0.03 C HETATM 720 H53 ALA A 3 3.523 4.094 5.242 1.00 0.03 H HETATM 721 H54 ALA A 3 4.764 4.443 6.494 1.00 0.03 H HETATM 722 H55 ALA A 3 3.030 4.340 6.952 1.00 0.03 H HETATM 723 H51 ALA A 3 3.016 1.936 6.320 1.00 0.06 H HETATM 724 H50 ALA A 3 5.282 2.628 8.250 1.00 0.08 H HETATM 725 H49 ALA A 3 4.421 0.054 7.285 1.00 0.19 H HETATM 726 CB ALA A 3 4.137 -2.210 9.437 1.00 0.00 C HETATM 727 CG ALA A 3 4.163 -3.729 9.185 1.00 0.04 C HETATM 728 CD ALA A 3 2.796 -4.407 9.348 1.00 0.17 C HETATM 729 OE1 ALA A 3 1.756 -3.792 9.554 1.00 -0.40 O HETATM 730 NE2 ALA A 3 2.741 -5.719 9.251 1.00 -0.30 N HETATM 731 H47 ALA A 3 1.866 -6.192 9.352 1.00 0.18 H HETATM 732 H48 ALA A 3 3.575 -6.243 9.076 1.00 0.18 H HETATM 733 H45 ALA A 3 4.864 -4.187 9.898 1.00 0.05 H HETATM 734 H46 ALA A 3 4.517 -3.904 8.158 1.00 0.05 H HETATM 735 H43 ALA A 3 3.303 -1.775 8.867 1.00 0.03 H HETATM 736 H44 ALA A 3 3.977 -2.036 10.511 1.00 0.03 H HETATM 737 H42 ALA A 3 5.640 -1.754 7.963 1.00 0.08 H HETATM 738 H41 ALA A 3 6.374 -2.551 10.622 1.00 0.19 H HETATM 739 CB ALA A 3 9.520 -1.229 11.427 1.00 -0.01 C HETATM 740 CG ALA A 3 8.491 -0.334 12.128 1.00 -0.04 C HETATM 741 CD ALA A 3 9.119 0.695 13.082 1.00 -0.01 C HETATM 742 CE ALA A 3 9.657 0.055 14.373 1.00 -0.04 C HETATM 743 NZ ALA A 3 10.173 1.088 15.318 1.00 0.22 N HETATM 744 H38 ALA A 3 10.518 0.638 16.152 1.00 0.20 H HETATM 745 H39 ALA A 3 9.428 1.722 15.562 1.00 0.20 H HETATM 746 H40 ALA A 3 10.922 1.601 14.879 1.00 0.20 H HETATM 747 H36 ALA A 3 10.474 -0.636 14.117 1.00 0.08 H HETATM 748 H37 ALA A 3 8.845 -0.503 14.861 1.00 0.08 H HETATM 749 H34 ALA A 3 8.354 1.439 13.350 1.00 0.03 H HETATM 750 H35 ALA A 3 9.951 1.194 12.563 1.00 0.03 H HETATM 751 H32 ALA A 3 7.810 -0.975 12.707 1.00 0.03 H HETATM 752 H33 ALA A 3 7.920 0.207 11.359 1.00 0.03 H HETATM 753 H30 ALA A 3 10.167 -0.591 10.807 1.00 0.03 H HETATM 754 H31 ALA A 3 10.126 -1.727 12.198 1.00 0.03 H HETATM 755 H29 ALA A 3 8.379 -3.032 11.171 1.00 0.08 H HETATM 756 H28 ALA A 3 10.781 -2.489 9.533 1.00 0.19 H HETATM 757 CB ALA A 3 12.209 -5.624 9.583 1.00 0.09 C HETATM 758 OG1 ALA A 3 12.887 -4.687 10.381 1.00 -0.39 O HETATM 759 H24 ALA A 3 13.319 -4.051 9.823 1.00 0.21 H HETATM 760 CG2 ALA A 3 13.281 -6.334 8.754 1.00 -0.03 C HETATM 761 H25 ALA A 3 14.003 -6.819 9.427 1.00 0.03 H HETATM 762 H26 ALA A 3 13.803 -5.599 8.123 1.00 0.03 H HETATM 763 H27 ALA A 3 12.807 -7.094 8.116 1.00 0.03 H HETATM 764 H23 ALA A 3 11.698 -6.359 10.223 1.00 0.06 H HETATM 765 H22 ALA A 3 10.709 -5.671 8.049 1.00 0.08 H HETATM 766 H21 ALA A 3 12.158 -3.082 8.308 1.00 0.19 H HETATM 767 CB ALA A 3 11.286 -1.916 5.194 1.00 -0.01 C HETATM 768 CG ALA A 3 11.697 -0.474 4.855 1.00 -0.02 C HETATM 769 CD ALA A 3 10.496 0.387 4.448 1.00 0.06 C HETATM 770 NE ALA A 3 9.545 0.529 5.574 1.00 -0.27 N HETATM 771 CZ ALA A 3 8.325 1.032 5.525 1.00 0.29 C HETATM 772 NH1 ALA A 3 7.542 0.935 6.555 1.00 -0.28 N HETATM 773 H17 ALA A 3 6.590 1.327 6.517 1.00 0.26 H HETATM 774 H18 ALA A 3 7.872 0.466 7.410 1.00 0.26 H HETATM 775 NH2 ALA A 3 7.850 1.630 4.470 1.00 -0.28 N HETATM 776 H19 ALA A 3 8.435 1.731 3.628 1.00 0.26 H HETATM 777 H20 ALA A 3 6.890 2.002 4.478 1.00 0.26 H HETATM 778 H16 ALA A 3 9.870 0.200 6.494 1.00 0.26 H HETATM 779 H14 ALA A 3 9.982 -0.089 3.600 1.00 0.07 H HETATM 780 H15 ALA A 3 10.852 1.384 4.149 1.00 0.07 H HETATM 781 H12 ALA A 3 12.416 -0.496 4.023 1.00 0.03 H HETATM 782 H13 ALA A 3 12.173 -0.024 5.739 1.00 0.03 H HETATM 783 H10 ALA A 3 10.443 -1.890 5.901 1.00 0.03 H HETATM 784 H11 ALA A 3 10.974 -2.424 4.270 1.00 0.03 H HETATM 785 H9 ALA A 3 12.928 -2.066 6.584 1.00 0.08 H HETATM 786 H8 ALA A 3 13.261 -2.871 3.849 1.00 0.19 H HETATM 787 CB ALA A 3 15.636 -5.703 4.169 1.00 -0.00 C HETATM 788 H5 ALA A 3 14.634 -6.157 4.152 1.00 0.03 H HETATM 789 H6 ALA A 3 16.140 -5.961 5.112 1.00 0.03 H HETATM 790 H7 ALA A 3 16.226 -6.084 3.322 1.00 0.03 H HETATM 791 H4 ALA A 3 15.034 -3.960 3.091 1.00 0.11 H HETATM 792 H1 ALA A 3 17.396 -3.899 3.345 1.00 0.20 H HETATM 793 H2 ALA A 3 17.258 -3.667 4.968 1.00 0.20 H HETATM 794 H3 ALA A 3 16.692 -2.528 3.924 1.00 0.20 H CONECT 1 2 5 6 7 CONECT 5 1 CONECT 6 1 CONECT 7 1 CONECT 111 110 601 CONECT 138 137 601 CONECT 254 253 602 CONECT 282 281 602 CONECT 360 359 601 CONECT 384 383 601 CONECT 473 472 475 602 CONECT 519 517 518 602 CONECT 601 111 138 360 384 CONECT 602 254 282 473 519 CONECT 603 604 792 793 794 CONECT 604 603 605 787 791 CONECT 605 604 606 607 CONECT 606 605 CONECT 607 605 608 786 CONECT 608 607 609 767 785 CONECT 609 608 610 611 CONECT 610 609 CONECT 611 609 612 766 CONECT 612 611 613 757 765 CONECT 613 612 614 615 CONECT 614 613 CONECT 615 613 616 756 CONECT 616 615 617 739 755 CONECT 617 616 618 619 CONECT 618 617 CONECT 619 617 620 738 CONECT 620 619 621 726 737 CONECT 621 620 622 623 CONECT 622 621 CONECT 623 621 624 725 CONECT 624 623 625 716 724 CONECT 625 624 626 627 CONECT 626 625 CONECT 627 625 628 715 CONECT 628 627 629 710 714 CONECT 629 628 630 631 CONECT 630 629 CONECT 631 629 632 709 CONECT 632 631 633 690 708 CONECT 633 632 634 635 CONECT 634 633 CONECT 635 633 636 689 CONECT 636 635 637 672 688 CONECT 637 636 638 639 CONECT 638 637 CONECT 639 637 640 671 CONECT 640 639 641 665 670 CONECT 641 640 642 643 CONECT 642 641 CONECT 643 641 644 664 CONECT 644 643 645 655 663 CONECT 645 644 646 647 CONECT 646 645 CONECT 647 645 648 654 CONECT 648 647 649 652 653 CONECT 649 648 650 651 CONECT 650 649 CONECT 651 649 CONECT 652 648 CONECT 653 648 CONECT 654 647 CONECT 655 644 656 658 662 CONECT 656 655 657 CONECT 657 656 CONECT 658 655 659 660 661 CONECT 659 658 CONECT 660 658 CONECT 661 658 CONECT 662 655 CONECT 663 644 CONECT 664 643 CONECT 665 640 666 668 669 CONECT 666 665 667 CONECT 667 666 CONECT 668 665 CONECT 669 665 CONECT 670 640 CONECT 671 639 CONECT 672 636 673 686 687 CONECT 673 672 674 684 685 CONECT 674 673 675 682 683 CONECT 675 674 676 680 681 CONECT 676 675 677 678 679 CONECT 677 676 CONECT 678 676 CONECT 679 676 CONECT 680 675 CONECT 681 675 CONECT 682 674 CONECT 683 674 CONECT 684 673 CONECT 685 673 CONECT 686 672 CONECT 687 672 CONECT 688 636 CONECT 689 635 CONECT 690 632 691 706 707 CONECT 691 690 692 704 705 CONECT 692 691 693 702 703 CONECT 693 692 694 701 CONECT 694 693 695 698 CONECT 695 694 696 697 CONECT 696 695 CONECT 697 695 CONECT 698 694 699 700 CONECT 699 698 CONECT 700 698 CONECT 701 693 CONECT 702 692 CONECT 703 692 CONECT 704 691 CONECT 705 691 CONECT 706 690 CONECT 707 690 CONECT 708 632 CONECT 709 631 CONECT 710 628 711 712 713 CONECT 711 710 CONECT 712 710 CONECT 713 710 CONECT 714 628 CONECT 715 627 CONECT 716 624 717 719 723 CONECT 717 716 718 CONECT 718 717 CONECT 719 716 720 721 722 CONECT 720 719 CONECT 721 719 CONECT 722 719 CONECT 723 716 CONECT 724 624 CONECT 725 623 CONECT 726 620 727 735 736 CONECT 727 726 728 733 734 CONECT 728 727 729 730 CONECT 729 728 CONECT 730 728 731 732 CONECT 731 730 CONECT 732 730 CONECT 733 727 CONECT 734 727 CONECT 735 726 CONECT 736 726 CONECT 737 620 CONECT 738 619 CONECT 739 616 740 753 754 CONECT 740 739 741 751 752 CONECT 741 740 742 749 750 CONECT 742 741 743 747 748 CONECT 743 742 744 745 746 CONECT 744 743 CONECT 745 743 CONECT 746 743 CONECT 747 742 CONECT 748 742 CONECT 749 741 CONECT 750 741 CONECT 751 740 CONECT 752 740 CONECT 753 739 CONECT 754 739 CONECT 755 616 CONECT 756 615 CONECT 757 612 758 760 764 CONECT 758 757 759 CONECT 759 758 CONECT 760 757 761 762 763 CONECT 761 760 CONECT 762 760 CONECT 763 760 CONECT 764 757 CONECT 765 612 CONECT 766 611 CONECT 767 608 768 783 784 CONECT 768 767 769 781 782 CONECT 769 768 770 779 780 CONECT 770 769 771 778 CONECT 771 770 772 775 CONECT 772 771 773 774 CONECT 773 772 CONECT 774 772 CONECT 775 771 776 777 CONECT 776 775 CONECT 777 775 CONECT 778 770 CONECT 779 769 CONECT 780 769 CONECT 781 768 CONECT 782 768 CONECT 783 767 CONECT 784 767 CONECT 785 608 CONECT 786 607 CONECT 787 604 788 789 790 CONECT 788 787 CONECT 789 787 CONECT 790 787 CONECT 791 604 CONECT 792 603 CONECT 793 603 CONECT 794 603 MASTER 0 0 0 0 0 0 0 0 793 1 206 5 END
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6e86
RCSB PDB
PDBbind
64aa, >6E86_1|Chain... at 100%
Complexes with the same small molecule ligand
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PDBbind
12-mer
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RCSB PDB
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3tsz
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3uef
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RCSB PDB
PDBbind
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5etu
RCSB PDB
PDBbind
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RCSB PDB
PDBbind
12-mer
5f88
RCSB PDB
PDBbind
12-mer
5ff6
RCSB PDB
PDBbind
12-mer
5ggp
RCSB PDB
PDBbind
12-mer
5gr9
RCSB PDB
PDBbind
12-mer
5huw
RCSB PDB
PDBbind
12-mer
5huy
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PDBbind
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5hyq
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5i2i
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12-mer
5icy
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PDBbind
12-mer
5icz
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PDBbind
12-mer
5id1
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PDBbind
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5ih2
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PDBbind
12-mer
5iop
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5ir1
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PDBbind
12-mer
5itf
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5iv2
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5ivn
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5ivz
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PDBbind
12-mer
5ixq
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5iyv
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5t1k
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PDBbind
12-mer
5t1l
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PDBbind
12-mer
5t1m
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PDBbind
12-mer
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PDBbind
12-mer
5th2
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PDBbind
12-mer
5v1d
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PDBbind
12-mer
5w4s
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PDBbind
12-mer
5w5s
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PDBbind
12-mer
5w5u
RCSB PDB
PDBbind
12-mer
5w6i
RCSB PDB
PDBbind
12-mer
5w6r
RCSB PDB
PDBbind
12-mer
5w6t
RCSB PDB
PDBbind
12-mer
5w6u
RCSB PDB
PDBbind
12-mer
5wle
RCSB PDB
PDBbind
12-mer
5wxf
RCSB PDB
PDBbind
12-mer
5wxo
RCSB PDB
PDBbind
12-mer
5xup
RCSB PDB
PDBbind
12-mer
5xwr
RCSB PDB
PDBbind
12-mer
5xxk
RCSB PDB
PDBbind
12-mer
5y1u
RCSB PDB
PDBbind
12-mer
5y59
RCSB PDB
PDBbind
12-mer
6bgg
RCSB PDB
PDBbind
12-mer
6f7t
RCSB PDB
PDBbind
12-mer
6f8g
RCSB PDB
PDBbind
12-mer
6rr0
RCSB PDB
PDBbind
12-mer
6qtr
RCSB PDB
PDBbind
12-mer
6qto
RCSB PDB
PDBbind
12-mer
6pit
RCSB PDB
PDBbind
12-mer
6peu
RCSB PDB
PDBbind
12-mer
6o3x
RCSB PDB
PDBbind
12-mer
6nk0
RCSB PDB
PDBbind
12-mer
6mm5
RCSB PDB
PDBbind
12-mer
6k5t
RCSB PDB
PDBbind
12-mer
6k5r
RCSB PDB
PDBbind
12-mer
6iam
RCSB PDB
PDBbind
12-mer
6hy2
RCSB PDB
PDBbind
12-mer
6byk
RCSB PDB
PDBbind
12-mer
6bw4
RCSB PDB
PDBbind
12-mer
6bw3
RCSB PDB
PDBbind
12-mer
6a8g
RCSB PDB
PDBbind
12-mer
5zop
RCSB PDB
PDBbind
12-mer
Entry Information
PDB ID
6e83
Complex Type
Protein-Ligand
PDBbind Subset
general set
Protein Name
ZZ-type zinc finger-containing protein 3
Ligand Name
12-mer
EC.Number
E.C.-.-.-.-
Resolution
NMR
Affinity (Kd/Ki/IC50)
Kd=29uM
Release Year
2018
Protein/NA Sequence
Check fasta file
Primary Reference
(2018) Nat Commun Vol. 9: pp. 3759-3759
Ligand Properties
Formula
C
5
2
H
1
0
2
N
2
1
O
1
8
Molecular Weight
1309.500
Exact Mass
1308.770
No. of atoms
193
No. of bonds
192
Polar Surface Area
696.35
LOGP Value
-8.03 (
Computed with XLOGP3
)
-10.02 (
Computed with Open Babel
)
Drug likeness
No. of Hydrogen Bond Donors: 19
No. of Hydrogen Bond Acceptors: 18
No. of Rotatable Bonds: 60
No. of Nitrogen and Oxygen Atoms: 39
No. of Rings: 0
Canonical SMILES
[NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)O)[C@H](O)C)CO)CCCC[NH3+])CCC[NH+]=C(N)N)C)[C@H](O)C)CCC(=O)N)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])C)CCC[NH+]=C(N)N
InChI String
InChI=1S/C52H97N21O18/c1-24(55)40(81)65-32(15-11-21-62-52(59)60)45(86)73-39(28(5)77)50(91)69-30(13-7-9-19-54)42(83)68-33(16-17-35(56)78)46(87)72-38(27(4)76)49(90)64-25(2)41(82)66-31(14-10-20-61-51(57)58)43(84)67-29(12-6-8-18-53)44(85)70-34(23-74)47(88)71-37(26(3)75)48(89)63-22-36(79)80/h24-34,37-39,74-77H,6-23,53-55H2,1-5H3,(H2,56,78)(H,63,89)(H,64,90)(H,65,81)(H,66,82)(H,67,84)(H,68,83)(H,69,91)(H,70,85)(H,71,88)(H,72,87)(H,73,86)(H,79,80)(H4,57,58,61)(H4,59,60,62)/p+5/t24-,25-,26+,27+,28+,29-,30-,31-,32-,33-,34-,37-,38-,39-/m0/s1
Links to External Databases
RCSB PDB
The mother database
PDBsum
Enhanced annotations on PDB entries
Pubchem
Comprehensive collection of chemical and biological data
UniProtKB AC
UniProt accession number (AC):
Q8IYH5
P68431
Entrez Gene ID
NCBI Entrez Gene ID:
26009
8350
8351
8352
8353
8354
8355
8356
8357
8358
8968
ASD
Information of known allosteric effects of PDB entries
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