Browse entries in the PDBbind-CN Database
HEADER 2HUG_COMPLEX COMPND 2HUG_COMPLEX REMARK GENERATED BY SYBYL (TRIPOS, INC.) 15-AUG-21 SEQRES 1 A 57 GLY SER GLN VAL PHE GLU TYR ALA GLU VAL ASP GLU ILE SEQRES 2 A 57 VAL GLU LYS ARG GLY LYS GLY LYS ASP VAL GLU TYR LEU SEQRES 3 A 57 VAL ARG TRP LYS ASP GLY GLY ASP CYS GLU TRP VAL LYS SEQRES 4 A 57 GLY VAL HIS VAL ALA GLU ASP VAL ALA LYS ASP TYR GLU SEQRES 5 A 57 ASP GLY LEU GLU TYR HET ALA A 58 221 ATOM 1 N GLY A 1 9.418 3.399 -6.125 1.00 2.97 N ATOM 2 CA GLY A 1 10.894 3.577 -6.217 1.00 2.83 C ATOM 3 C GLY A 1 11.377 4.840 -5.526 1.00 2.42 C ATOM 4 O GLY A 1 12.348 5.458 -5.963 1.00 2.48 O ATOM 5 HA3 GLY A 1 11.175 3.626 -7.269 1.00 0.00 H ATOM 6 HA2 GLY A 1 11.379 2.718 -5.753 1.00 0.00 H ATOM 7 HN3 GLY A 1 8.944 4.209 -6.573 1.00 0.00 H ATOM 8 HN2 GLY A 1 9.139 3.342 -5.125 1.00 0.00 H ATOM 9 HN1 GLY A 1 9.145 2.522 -6.613 1.00 0.00 H ATOM 10 N SER A 2 10.704 5.219 -4.442 1.00 2.16 N ATOM 11 CA SER A 2 11.071 6.419 -3.691 1.00 2.05 C ATOM 12 C SER A 2 10.100 6.665 -2.544 1.00 1.75 C ATOM 13 O SER A 2 10.480 7.184 -1.496 1.00 1.62 O ATOM 14 CB SER A 2 11.109 7.637 -4.610 1.00 2.84 C ATOM 15 OG SER A 2 9.856 7.845 -5.239 1.00 3.15 O ATOM 16 HA SER A 2 12.065 6.259 -3.274 1.00 0.00 H ATOM 17 HB2 SER A 2 11.870 7.482 -5.375 1.00 0.00 H ATOM 18 HB3 SER A 2 11.362 8.519 -4.021 1.00 0.00 H ATOM 19 HG SER A 2 9.911 8.639 -5.827 1.00 0.00 H ATOM 20 H SER A 2 9.897 4.647 -4.121 1.00 0.00 H ATOM 21 N GLN A 3 8.843 6.287 -2.749 1.00 1.94 N ATOM 22 CA GLN A 3 7.824 6.451 -1.732 1.00 1.65 C ATOM 23 C GLN A 3 7.810 5.236 -0.813 1.00 1.12 C ATOM 24 O GLN A 3 7.892 4.097 -1.274 1.00 1.83 O ATOM 25 CB GLN A 3 6.461 6.644 -2.399 1.00 2.43 C ATOM 26 CG GLN A 3 5.838 5.362 -2.941 1.00 3.29 C ATOM 27 CD GLN A 3 6.495 4.888 -4.223 1.00 4.00 C ATOM 28 OE1 GLN A 3 6.922 5.694 -5.050 1.00 4.57 O ATOM 29 NE2 GLN A 3 6.594 3.575 -4.388 1.00 4.45 N ATOM 30 HA GLN A 3 8.045 7.333 -1.131 1.00 0.00 H ATOM 31 HB2 GLN A 3 5.779 7.071 -1.664 1.00 0.00 H ATOM 32 HB3 GLN A 3 6.582 7.341 -3.228 1.00 0.00 H ATOM 33 HG2 GLN A 3 5.938 4.580 -2.188 1.00 0.00 H ATOM 34 HG3 GLN A 3 4.781 5.543 -3.137 1.00 0.00 H ATOM 35 HE22 GLN A 3 6.219 2.930 -3.663 1.00 0.00 H ATOM 36 HE21 GLN A 3 7.046 3.191 -5.242 1.00 0.00 H ATOM 37 H GLN A 3 8.584 5.863 -3.662 1.00 0.00 H ATOM 38 N VAL A 4 7.706 5.481 0.485 1.00 0.52 N ATOM 39 CA VAL A 4 7.712 4.402 1.457 1.00 1.23 C ATOM 40 C VAL A 4 6.304 3.913 1.748 1.00 1.08 C ATOM 41 O VAL A 4 5.918 3.763 2.907 1.00 1.66 O ATOM 42 CB VAL A 4 8.374 4.824 2.784 1.00 2.03 C ATOM 43 CG1 VAL A 4 8.892 3.604 3.529 1.00 3.08 C ATOM 44 CG2 VAL A 4 9.494 5.827 2.543 1.00 2.57 C ATOM 45 HA VAL A 4 8.295 3.595 1.012 1.00 0.00 H ATOM 46 HB VAL A 4 7.619 5.311 3.401 1.00 0.00 H ATOM 47 HG11 VAL A 4 8.062 2.931 3.744 1.00 0.00 H ATOM 48 HG12 VAL A 4 9.628 3.089 2.912 1.00 0.00 H ATOM 49 HG13 VAL A 4 9.356 3.920 4.463 1.00 0.00 H ATOM 50 HG21 VAL A 4 10.252 5.376 1.902 1.00 0.00 H ATOM 51 HG22 VAL A 4 9.087 6.714 2.058 1.00 0.00 H ATOM 52 HG23 VAL A 4 9.942 6.106 3.497 1.00 0.00 H ATOM 53 H VAL A 4 7.618 6.464 0.814 1.00 0.00 H ATOM 54 N PHE A 5 5.530 3.660 0.692 1.00 0.41 N ATOM 55 CA PHE A 5 4.166 3.164 0.855 1.00 0.40 C ATOM 56 C PHE A 5 3.400 3.155 -0.470 1.00 0.40 C ATOM 57 O PHE A 5 3.703 3.925 -1.382 1.00 0.65 O ATOM 58 CB PHE A 5 3.414 4.021 1.867 1.00 0.52 C ATOM 59 CG PHE A 5 3.698 5.491 1.744 1.00 0.85 C ATOM 60 CD1 PHE A 5 3.195 6.222 0.679 1.00 1.61 C ATOM 61 CD2 PHE A 5 4.471 6.142 2.692 1.00 1.24 C ATOM 62 CE1 PHE A 5 3.456 7.574 0.564 1.00 2.16 C ATOM 63 CE2 PHE A 5 4.736 7.493 2.582 1.00 1.82 C ATOM 64 CZ PHE A 5 4.229 8.210 1.517 1.00 1.82 C ATOM 65 HA PHE A 5 4.235 2.137 1.214 1.00 0.00 H ATOM 66 HB2 PHE A 5 2.345 3.864 1.724 1.00 0.00 H ATOM 67 HB3 PHE A 5 3.697 3.698 2.869 1.00 0.00 H ATOM 68 HD2 PHE A 5 4.875 5.581 3.535 1.00 0.00 H ATOM 69 HE2 PHE A 5 5.345 7.993 3.335 1.00 0.00 H ATOM 70 HZ PHE A 5 4.438 9.276 1.428 1.00 0.00 H ATOM 71 HE1 PHE A 5 3.053 8.138 -0.277 1.00 0.00 H ATOM 72 HD1 PHE A 5 2.587 5.725 -0.076 1.00 0.00 H ATOM 73 H PHE A 5 5.904 3.819 -0.265 1.00 0.00 H ATOM 74 N GLU A 6 2.405 2.272 -0.563 1.00 0.26 N ATOM 75 CA GLU A 6 1.573 2.160 -1.761 1.00 0.29 C ATOM 76 C GLU A 6 0.091 2.064 -1.408 1.00 0.27 C ATOM 77 O GLU A 6 -0.287 1.423 -0.431 1.00 0.32 O ATOM 78 CB GLU A 6 1.976 0.937 -2.579 1.00 0.35 C ATOM 79 CG GLU A 6 2.832 1.277 -3.782 1.00 1.04 C ATOM 80 CD GLU A 6 3.983 2.194 -3.427 1.00 1.84 C ATOM 81 OE1 GLU A 6 4.821 1.797 -2.590 1.00 2.41 O ATOM 82 OE2 GLU A 6 4.046 3.310 -3.982 1.00 2.36 O ATOM 83 HA GLU A 6 1.731 3.063 -2.350 1.00 0.00 H ATOM 84 HB2 GLU A 6 2.537 0.259 -1.935 1.00 0.00 H ATOM 85 HB3 GLU A 6 1.071 0.440 -2.927 1.00 0.00 H ATOM 86 HG2 GLU A 6 3.235 0.354 -4.198 1.00 0.00 H ATOM 87 HG3 GLU A 6 2.209 1.769 -4.528 1.00 0.00 H ATOM 88 H GLU A 6 2.214 1.642 0.243 1.00 0.00 H ATOM 89 N TYR A 7 -0.744 2.698 -2.222 1.00 0.26 N ATOM 90 CA TYR A 7 -2.179 2.689 -2.013 1.00 0.26 C ATOM 91 C TYR A 7 -2.835 1.520 -2.723 1.00 0.24 C ATOM 92 O TYR A 7 -2.705 1.359 -3.937 1.00 0.32 O ATOM 93 CB TYR A 7 -2.771 3.997 -2.514 1.00 0.31 C ATOM 94 CG TYR A 7 -2.404 4.327 -3.947 1.00 0.41 C ATOM 95 CD1 TYR A 7 -3.088 3.763 -5.014 1.00 1.25 C ATOM 96 CD2 TYR A 7 -1.365 5.207 -4.228 1.00 1.40 C ATOM 97 CE1 TYR A 7 -2.751 4.065 -6.320 1.00 1.45 C ATOM 98 CE2 TYR A 7 -1.021 5.515 -5.529 1.00 1.70 C ATOM 99 CZ TYR A 7 -1.717 4.942 -6.573 1.00 1.28 C ATOM 100 OH TYR A 7 -1.377 5.247 -7.871 1.00 1.73 O ATOM 101 HA TYR A 7 -2.369 2.580 -0.945 1.00 0.00 H ATOM 102 HB3 TYR A 7 -2.414 4.803 -1.873 1.00 0.00 H ATOM 103 HB2 TYR A 7 -3.857 3.932 -2.444 1.00 0.00 H ATOM 104 HD2 TYR A 7 -0.812 5.662 -3.406 1.00 0.00 H ATOM 105 HE2 TYR A 7 -0.204 6.207 -5.730 1.00 0.00 H ATOM 106 HE1 TYR A 7 -3.300 3.612 -7.146 1.00 0.00 H ATOM 107 HD1 TYR A 7 -3.906 3.069 -4.819 1.00 0.00 H ATOM 108 HH TYR A 7 -1.971 4.754 -8.491 1.00 0.00 H ATOM 109 H TYR A 7 -0.357 3.218 -3.035 1.00 0.00 H ATOM 110 N ALA A 8 -3.530 0.694 -1.954 1.00 0.23 N ATOM 111 CA ALA A 8 -4.223 -0.452 -2.514 1.00 0.26 C ATOM 112 C ALA A 8 -5.727 -0.219 -2.521 1.00 0.28 C ATOM 113 O ALA A 8 -6.490 -1.035 -2.004 1.00 0.38 O ATOM 114 CB ALA A 8 -3.887 -1.709 -1.729 1.00 0.35 C ATOM 115 HA ALA A 8 -3.891 -0.584 -3.544 1.00 0.00 H ATOM 116 HB1 ALA A 8 -2.812 -1.887 -1.773 1.00 0.00 H ATOM 117 HB2 ALA A 8 -4.193 -1.580 -0.691 1.00 0.00 H ATOM 118 HB3 ALA A 8 -4.415 -2.558 -2.162 1.00 0.00 H ATOM 119 H ALA A 8 -3.580 0.870 -0.930 1.00 0.00 H ATOM 120 N GLU A 9 -6.154 0.899 -3.105 1.00 0.25 N ATOM 121 CA GLU A 9 -7.573 1.216 -3.150 1.00 0.32 C ATOM 122 C GLU A 9 -8.167 1.029 -4.515 1.00 0.33 C ATOM 123 O GLU A 9 -7.482 0.698 -5.484 1.00 0.44 O ATOM 124 CB GLU A 9 -7.850 2.630 -2.651 1.00 0.41 C ATOM 125 CG GLU A 9 -7.622 3.730 -3.674 1.00 0.36 C ATOM 126 CD GLU A 9 -6.241 3.695 -4.291 1.00 2.29 C ATOM 127 OE1 GLU A 9 -6.020 2.865 -5.198 1.00 2.80 O ATOM 128 OE2 GLU A 9 -5.384 4.500 -3.872 1.00 2.65 O ATOM 129 HA GLU A 9 -8.057 0.505 -2.480 1.00 0.00 H ATOM 130 HB2 GLU A 9 -8.891 2.677 -2.330 1.00 0.00 H ATOM 131 HB3 GLU A 9 -7.199 2.821 -1.798 1.00 0.00 H ATOM 132 HG2 GLU A 9 -8.360 3.622 -4.469 1.00 0.00 H ATOM 133 HG3 GLU A 9 -7.758 4.694 -3.183 1.00 0.00 H ATOM 134 H GLU A 9 -5.467 1.552 -3.533 1.00 0.00 H ATOM 135 N VAL A 10 -9.465 1.245 -4.569 1.00 0.24 N ATOM 136 CA VAL A 10 -10.197 1.096 -5.788 1.00 0.27 C ATOM 137 C VAL A 10 -10.541 2.448 -6.402 1.00 0.27 C ATOM 138 O VAL A 10 -10.728 2.564 -7.614 1.00 0.35 O ATOM 139 CB VAL A 10 -11.444 0.243 -5.557 1.00 0.31 C ATOM 140 CG1 VAL A 10 -12.211 0.029 -6.854 1.00 0.42 C ATOM 141 CG2 VAL A 10 -11.045 -1.084 -4.923 1.00 0.31 C ATOM 142 HA VAL A 10 -9.563 0.578 -6.507 1.00 0.00 H ATOM 143 HB VAL A 10 -12.111 0.770 -4.874 1.00 0.00 H ATOM 144 HG11 VAL A 10 -12.518 0.994 -7.256 1.00 0.00 H ATOM 145 HG12 VAL A 10 -11.570 -0.479 -7.574 1.00 0.00 H ATOM 146 HG13 VAL A 10 -13.092 -0.581 -6.657 1.00 0.00 H ATOM 147 HG21 VAL A 10 -10.362 -1.612 -5.588 1.00 0.00 H ATOM 148 HG22 VAL A 10 -10.552 -0.896 -3.969 1.00 0.00 H ATOM 149 HG23 VAL A 10 -11.936 -1.690 -4.760 1.00 0.00 H ATOM 150 H VAL A 10 -9.969 1.530 -3.705 1.00 0.00 H ATOM 151 N ASP A 11 -10.591 3.471 -5.560 1.00 0.23 N ATOM 152 CA ASP A 11 -10.887 4.827 -6.013 1.00 0.26 C ATOM 153 C ASP A 11 -10.211 5.869 -5.115 1.00 0.24 C ATOM 154 O ASP A 11 -9.707 6.880 -5.604 1.00 0.28 O ATOM 155 CB ASP A 11 -12.410 5.057 -6.079 1.00 0.31 C ATOM 156 CG ASP A 11 -12.799 6.526 -6.144 1.00 1.76 C ATOM 157 OD1 ASP A 11 -12.664 7.128 -7.230 1.00 2.09 O ATOM 158 OD2 ASP A 11 -13.239 7.070 -5.109 1.00 2.19 O ATOM 159 HA ASP A 11 -10.482 4.944 -7.018 1.00 0.00 H ATOM 160 HB2 ASP A 11 -12.797 4.558 -6.967 1.00 0.00 H ATOM 161 HB3 ASP A 11 -12.864 4.618 -5.191 1.00 0.00 H ATOM 162 H ASP A 11 -10.414 3.303 -4.549 1.00 0.00 H ATOM 163 N GLU A 12 -10.203 5.623 -3.807 1.00 0.21 N ATOM 164 CA GLU A 12 -9.603 6.571 -2.864 1.00 0.23 C ATOM 165 C GLU A 12 -9.091 5.882 -1.600 1.00 0.23 C ATOM 166 O GLU A 12 -9.473 4.760 -1.302 1.00 0.29 O ATOM 167 CB GLU A 12 -10.619 7.650 -2.489 1.00 0.26 C ATOM 168 CG GLU A 12 -10.954 8.596 -3.631 1.00 0.31 C ATOM 169 CD GLU A 12 -11.931 9.681 -3.221 1.00 1.19 C ATOM 170 OE1 GLU A 12 -13.154 9.442 -3.306 1.00 2.18 O ATOM 171 OE2 GLU A 12 -11.472 10.770 -2.815 1.00 1.09 O ATOM 172 HA GLU A 12 -8.746 7.025 -3.362 1.00 0.00 H ATOM 173 HB2 GLU A 12 -11.538 7.161 -2.166 1.00 0.00 H ATOM 174 HB3 GLU A 12 -10.212 8.235 -1.665 1.00 0.00 H ATOM 175 HG2 GLU A 12 -10.034 9.067 -3.976 1.00 0.00 H ATOM 176 HG3 GLU A 12 -11.393 8.019 -4.445 1.00 0.00 H ATOM 177 H GLU A 12 -10.629 4.745 -3.449 1.00 0.00 H ATOM 178 N ILE A 13 -8.229 6.579 -0.862 1.00 0.22 N ATOM 179 CA ILE A 13 -7.660 6.055 0.384 1.00 0.22 C ATOM 180 C ILE A 13 -7.781 7.110 1.483 1.00 0.27 C ATOM 181 O ILE A 13 -8.478 8.111 1.312 1.00 0.34 O ATOM 182 CB ILE A 13 -6.165 5.676 0.216 1.00 0.20 C ATOM 183 CG1 ILE A 13 -5.342 6.928 -0.104 1.00 0.28 C ATOM 184 CG2 ILE A 13 -6.012 4.655 -0.889 1.00 0.20 C ATOM 185 CD1 ILE A 13 -5.584 7.463 -1.500 1.00 0.34 C ATOM 186 HA ILE A 13 -8.216 5.156 0.651 1.00 0.00 H ATOM 187 HB ILE A 13 -5.800 5.243 1.148 1.00 0.00 H ATOM 188 HG12 ILE A 13 -5.601 7.706 0.615 1.00 0.00 H ATOM 189 HG13 ILE A 13 -4.285 6.682 -0.006 1.00 0.00 H ATOM 190 HD11 ILE A 13 -5.319 6.699 -2.231 1.00 0.00 H ATOM 191 HD12 ILE A 13 -6.637 7.724 -1.610 1.00 0.00 H ATOM 192 HD13 ILE A 13 -4.970 8.349 -1.660 1.00 0.00 H ATOM 193 HG21 ILE A 13 -6.583 3.761 -0.638 1.00 0.00 H ATOM 194 HG22 ILE A 13 -6.384 5.075 -1.824 1.00 0.00 H ATOM 195 HG23 ILE A 13 -4.959 4.396 -0.999 1.00 0.00 H ATOM 196 H ILE A 13 -7.949 7.529 -1.181 1.00 0.00 H ATOM 197 N VAL A 14 -7.107 6.891 2.607 1.00 0.25 N ATOM 198 CA VAL A 14 -7.140 7.846 3.713 1.00 0.30 C ATOM 199 C VAL A 14 -5.838 7.802 4.507 1.00 0.27 C ATOM 200 O VAL A 14 -5.234 8.838 4.784 1.00 0.30 O ATOM 201 CB VAL A 14 -8.340 7.586 4.657 1.00 0.35 C ATOM 202 CG1 VAL A 14 -8.274 8.483 5.887 1.00 0.61 C ATOM 203 CG2 VAL A 14 -9.651 7.803 3.919 1.00 0.67 C ATOM 204 HA VAL A 14 -7.258 8.838 3.277 1.00 0.00 H ATOM 205 HB VAL A 14 -8.289 6.549 4.989 1.00 0.00 H ATOM 206 HG11 VAL A 14 -7.351 8.283 6.432 1.00 0.00 H ATOM 207 HG12 VAL A 14 -8.295 9.527 5.575 1.00 0.00 H ATOM 208 HG13 VAL A 14 -9.129 8.278 6.531 1.00 0.00 H ATOM 209 HG21 VAL A 14 -9.698 8.831 3.559 1.00 0.00 H ATOM 210 HG22 VAL A 14 -9.708 7.117 3.074 1.00 0.00 H ATOM 211 HG23 VAL A 14 -10.484 7.616 4.597 1.00 0.00 H ATOM 212 H VAL A 14 -6.544 6.022 2.702 1.00 0.00 H ATOM 213 N GLU A 15 -5.415 6.600 4.869 1.00 0.28 N ATOM 214 CA GLU A 15 -4.183 6.419 5.625 1.00 0.27 C ATOM 215 C GLU A 15 -3.039 6.032 4.695 1.00 0.26 C ATOM 216 O GLU A 15 -3.251 5.370 3.684 1.00 0.48 O ATOM 217 CB GLU A 15 -4.372 5.350 6.701 1.00 0.32 C ATOM 218 CG GLU A 15 -3.121 5.081 7.519 1.00 1.30 C ATOM 219 CD GLU A 15 -3.375 4.115 8.659 1.00 1.98 C ATOM 220 OE1 GLU A 15 -3.559 2.911 8.387 1.00 2.96 O ATOM 221 OE2 GLU A 15 -3.396 4.565 9.825 1.00 2.07 O ATOM 222 HA GLU A 15 -3.934 7.363 6.109 1.00 0.00 H ATOM 223 HB2 GLU A 15 -5.162 5.677 7.377 1.00 0.00 H ATOM 224 HB3 GLU A 15 -4.673 4.422 6.215 1.00 0.00 H ATOM 225 HG2 GLU A 15 -2.358 4.659 6.865 1.00 0.00 H ATOM 226 HG3 GLU A 15 -2.762 6.024 7.932 1.00 0.00 H ATOM 227 H GLU A 15 -5.976 5.765 4.607 1.00 0.00 H ATOM 228 N LYS A 16 -1.833 6.481 5.013 1.00 0.20 N ATOM 229 CA LYS A 16 -0.673 6.161 4.187 1.00 0.23 C ATOM 230 C LYS A 16 0.630 6.168 4.998 1.00 0.25 C ATOM 231 O LYS A 16 1.287 7.204 5.102 1.00 0.35 O ATOM 232 CB LYS A 16 -0.567 7.160 3.036 1.00 0.32 C ATOM 233 CG LYS A 16 -0.678 8.612 3.475 1.00 0.41 C ATOM 234 CD LYS A 16 -0.531 9.563 2.298 1.00 0.50 C ATOM 235 CE LYS A 16 -0.901 10.987 2.682 1.00 1.43 C ATOM 236 NZ LYS A 16 -2.342 11.109 3.037 1.00 2.13 N ATOM 237 HA LYS A 16 -0.815 5.154 3.796 1.00 0.00 H ATOM 238 HB2 LYS A 16 0.397 7.021 2.547 1.00 0.00 H ATOM 239 HB3 LYS A 16 -1.367 6.953 2.325 1.00 0.00 H ATOM 240 HG2 LYS A 16 -1.652 8.769 3.938 1.00 0.00 H ATOM 241 HG3 LYS A 16 0.106 8.824 4.202 1.00 0.00 H ATOM 242 HD2 LYS A 16 0.504 9.546 1.955 1.00 0.00 H ATOM 243 HD3 LYS A 16 -1.185 9.232 1.491 1.00 0.00 H ATOM 244 HE2 LYS A 16 -0.688 11.646 1.840 1.00 0.00 H ATOM 245 HE3 LYS A 16 -0.300 11.289 3.540 1.00 0.00 H ATOM 246 HZ1 LYS A 16 -2.924 10.829 2.222 1.00 0.00 H ATOM 247 HZ2 LYS A 16 -2.553 10.488 3.844 1.00 0.00 H ATOM 248 HZ3 LYS A 16 -2.553 12.095 3.292 1.00 0.00 H ATOM 249 H LYS A 16 -1.712 7.069 5.862 1.00 0.00 H ATOM 250 N ARG A 17 1.005 5.025 5.572 1.00 0.22 N ATOM 251 CA ARG A 17 2.231 4.947 6.372 1.00 0.31 C ATOM 252 C ARG A 17 2.783 3.525 6.394 1.00 0.30 C ATOM 253 O ARG A 17 2.458 2.754 7.297 1.00 0.33 O ATOM 254 CB ARG A 17 1.956 5.413 7.800 1.00 0.41 C ATOM 255 CG ARG A 17 3.183 5.385 8.695 1.00 1.20 C ATOM 256 CD ARG A 17 2.805 5.548 10.158 1.00 1.68 C ATOM 257 NE ARG A 17 2.235 6.862 10.434 1.00 2.30 N ATOM 258 CZ ARG A 17 1.964 7.304 11.657 1.00 3.07 C ATOM 259 NH1 ARG A 17 2.209 6.537 12.711 1.00 3.46 N ATOM 260 NH2 ARG A 17 1.446 8.512 11.827 1.00 3.83 N ATOM 261 HA ARG A 17 2.975 5.599 5.913 1.00 0.00 H ATOM 262 HB2 ARG A 17 1.579 6.435 7.763 1.00 0.00 H ATOM 263 HB3 ARG A 17 1.197 4.763 8.235 1.00 0.00 H ATOM 264 HG2 ARG A 17 3.696 4.432 8.565 1.00 0.00 H ATOM 265 HG3 ARG A 17 3.850 6.198 8.408 1.00 0.00 H ATOM 266 HD2 ARG A 17 3.698 5.417 10.769 1.00 0.00 H ATOM 267 HD3 ARG A 17 2.072 4.785 10.419 1.00 0.00 H ATOM 268 HE ARG A 17 2.029 7.487 9.629 1.00 0.00 H ATOM 269 HH12 ARG A 17 1.996 6.885 13.668 1.00 0.00 H ATOM 270 HH11 ARG A 17 2.614 5.588 12.581 1.00 0.00 H ATOM 271 HH22 ARG A 17 1.234 8.857 12.785 1.00 0.00 H ATOM 272 HH21 ARG A 17 1.251 9.115 11.002 1.00 0.00 H ATOM 273 H ARG A 17 0.418 4.175 5.450 1.00 0.00 H ATOM 274 N GLY A 18 3.612 3.162 5.417 1.00 0.29 N ATOM 275 CA GLY A 18 4.127 1.808 5.401 1.00 0.28 C ATOM 276 C GLY A 18 5.477 1.643 4.738 1.00 0.32 C ATOM 277 O GLY A 18 6.390 2.446 4.932 1.00 0.41 O ATOM 278 HA3 GLY A 18 3.411 1.180 4.871 1.00 0.00 H ATOM 279 HA2 GLY A 18 4.213 1.467 6.433 1.00 0.00 H ATOM 280 H GLY A 18 3.885 3.840 4.677 1.00 0.00 H ATOM 281 N LYS A 19 5.583 0.573 3.953 1.00 0.30 N ATOM 282 CA LYS A 19 6.801 0.220 3.250 1.00 0.36 C ATOM 283 C LYS A 19 6.583 0.300 1.732 1.00 0.45 C ATOM 284 O LYS A 19 6.219 1.341 1.220 1.00 0.76 O ATOM 285 CB LYS A 19 7.179 -1.181 3.692 1.00 0.29 C ATOM 286 CG LYS A 19 7.602 -1.257 5.143 1.00 0.37 C ATOM 287 CD LYS A 19 7.965 -2.675 5.512 1.00 0.33 C ATOM 288 CE LYS A 19 8.438 -2.771 6.954 1.00 0.51 C ATOM 289 NZ LYS A 19 9.694 -2.003 7.182 1.00 1.13 N ATOM 290 HA LYS A 19 7.609 0.913 3.484 1.00 0.00 H ATOM 291 HB2 LYS A 19 6.318 -1.834 3.548 1.00 0.00 H ATOM 292 HB3 LYS A 19 8.005 -1.529 3.072 1.00 0.00 H ATOM 293 HG2 LYS A 19 8.467 -0.612 5.299 1.00 0.00 H ATOM 294 HG3 LYS A 19 6.780 -0.920 5.775 1.00 0.00 H ATOM 295 HD2 LYS A 19 7.089 -3.310 5.383 1.00 0.00 H ATOM 296 HD3 LYS A 19 8.762 -3.020 4.854 1.00 0.00 H ATOM 297 HE2 LYS A 19 8.617 -3.818 7.197 1.00 0.00 H ATOM 298 HE3 LYS A 19 7.660 -2.375 7.607 1.00 0.00 H ATOM 299 HZ1 LYS A 19 10.445 -2.378 6.568 1.00 0.00 H ATOM 300 HZ2 LYS A 19 9.531 -1.000 6.959 1.00 0.00 H ATOM 301 HZ3 LYS A 19 9.980 -2.096 8.178 1.00 0.00 H ATOM 302 H LYS A 19 4.751 -0.040 3.838 1.00 0.00 H ATOM 303 N GLY A 20 6.809 -0.786 1.005 1.00 0.47 N ATOM 304 CA GLY A 20 6.574 -0.772 -0.413 1.00 0.51 C ATOM 305 C GLY A 20 5.163 -1.198 -0.652 1.00 0.42 C ATOM 306 O GLY A 20 4.442 -0.646 -1.481 1.00 0.48 O ATOM 307 HA3 GLY A 20 7.258 -1.462 -0.908 1.00 0.00 H ATOM 308 HA2 GLY A 20 6.728 0.234 -0.804 1.00 0.00 H ATOM 309 H GLY A 20 7.158 -1.652 1.463 1.00 0.00 H ATOM 310 N LYS A 21 4.796 -2.213 0.104 1.00 0.33 N ATOM 311 CA LYS A 21 3.460 -2.762 0.087 1.00 0.33 C ATOM 312 C LYS A 21 3.008 -3.136 1.510 1.00 0.27 C ATOM 313 O LYS A 21 1.943 -3.723 1.687 1.00 0.32 O ATOM 314 CB LYS A 21 3.405 -3.976 -0.838 1.00 0.46 C ATOM 315 CG LYS A 21 3.683 -3.636 -2.296 1.00 0.88 C ATOM 316 CD LYS A 21 5.153 -3.803 -2.641 1.00 1.58 C ATOM 317 CE LYS A 21 5.390 -3.654 -4.136 1.00 2.52 C ATOM 318 NZ LYS A 21 4.862 -2.363 -4.656 1.00 3.41 N ATOM 319 HA LYS A 21 2.775 -2.005 -0.294 1.00 0.00 H ATOM 320 HB2 LYS A 21 4.148 -4.700 -0.504 1.00 0.00 H ATOM 321 HB3 LYS A 21 2.411 -4.419 -0.769 1.00 0.00 H ATOM 322 HG2 LYS A 21 3.093 -4.296 -2.932 1.00 0.00 H ATOM 323 HG3 LYS A 21 3.392 -2.602 -2.480 1.00 0.00 H ATOM 324 HD2 LYS A 21 5.731 -3.045 -2.112 1.00 0.00 H ATOM 325 HD3 LYS A 21 5.482 -4.793 -2.326 1.00 0.00 H ATOM 326 HE2 LYS A 21 4.893 -4.473 -4.655 1.00 0.00 H ATOM 327 HE3 LYS A 21 6.462 -3.700 -4.329 1.00 0.00 H ATOM 328 HZ1 LYS A 21 3.838 -2.313 -4.482 1.00 0.00 H ATOM 329 HZ2 LYS A 21 5.336 -1.575 -4.170 1.00 0.00 H ATOM 330 HZ3 LYS A 21 5.044 -2.302 -5.678 1.00 0.00 H ATOM 331 H LYS A 21 5.500 -2.638 0.741 1.00 0.00 H ATOM 332 N ASP A 22 3.813 -2.772 2.525 1.00 0.21 N ATOM 333 CA ASP A 22 3.487 -3.065 3.913 1.00 0.23 C ATOM 334 C ASP A 22 2.658 -1.955 4.524 1.00 0.21 C ATOM 335 O ASP A 22 2.447 -1.918 5.734 1.00 0.26 O ATOM 336 CB ASP A 22 4.748 -3.228 4.758 1.00 0.26 C ATOM 337 CG ASP A 22 4.477 -3.950 6.065 1.00 0.34 C ATOM 338 OD1 ASP A 22 3.291 -4.187 6.373 1.00 0.94 O ATOM 339 OD2 ASP A 22 5.447 -4.266 6.785 1.00 1.22 O ATOM 340 HA ASP A 22 2.921 -3.997 3.909 1.00 0.00 H ATOM 341 HB2 ASP A 22 5.481 -3.798 4.188 1.00 0.00 H ATOM 342 HB3 ASP A 22 5.151 -2.240 4.980 1.00 0.00 H ATOM 343 H ASP A 22 4.696 -2.265 2.311 1.00 0.00 H ATOM 344 N VAL A 23 2.204 -1.050 3.690 1.00 0.17 N ATOM 345 CA VAL A 23 1.411 0.056 4.145 1.00 0.18 C ATOM 346 C VAL A 23 -0.061 -0.296 4.177 1.00 0.16 C ATOM 347 O VAL A 23 -0.546 -1.084 3.365 1.00 0.18 O ATOM 348 CB VAL A 23 1.636 1.279 3.255 1.00 0.20 C ATOM 349 CG1 VAL A 23 0.868 1.170 1.945 1.00 0.34 C ATOM 350 CG2 VAL A 23 1.244 2.535 3.991 1.00 0.23 C ATOM 351 HA VAL A 23 1.727 0.292 5.161 1.00 0.00 H ATOM 352 HB VAL A 23 2.697 1.324 3.011 1.00 0.00 H ATOM 353 HG11 VAL A 23 1.200 0.284 1.403 1.00 0.00 H ATOM 354 HG12 VAL A 23 -0.198 1.090 2.156 1.00 0.00 H ATOM 355 HG13 VAL A 23 1.054 2.058 1.341 1.00 0.00 H ATOM 356 HG21 VAL A 23 0.190 2.480 4.265 1.00 0.00 H ATOM 357 HG22 VAL A 23 1.850 2.631 4.892 1.00 0.00 H ATOM 358 HG23 VAL A 23 1.409 3.399 3.347 1.00 0.00 H ATOM 359 H VAL A 23 2.424 -1.136 2.677 1.00 0.00 H ATOM 360 N GLU A 24 -0.769 0.325 5.086 1.00 0.18 N ATOM 361 CA GLU A 24 -2.186 0.070 5.226 1.00 0.22 C ATOM 362 C GLU A 24 -2.989 1.300 4.823 1.00 0.24 C ATOM 363 O GLU A 24 -3.240 2.186 5.639 1.00 0.48 O ATOM 364 CB GLU A 24 -2.532 -0.324 6.659 1.00 0.34 C ATOM 365 CG GLU A 24 -1.801 0.496 7.710 1.00 0.45 C ATOM 366 CD GLU A 24 -2.133 0.060 9.124 1.00 0.86 C ATOM 367 OE1 GLU A 24 -1.486 -0.886 9.621 1.00 1.26 O ATOM 368 OE2 GLU A 24 -3.039 0.664 9.736 1.00 1.22 O ATOM 369 HA GLU A 24 -2.444 -0.759 4.566 1.00 0.00 H ATOM 370 HB2 GLU A 24 -3.604 -0.192 6.803 1.00 0.00 H ATOM 371 HB3 GLU A 24 -2.274 -1.374 6.800 1.00 0.00 H ATOM 372 HG2 GLU A 24 -0.728 0.387 7.554 1.00 0.00 H ATOM 373 HG3 GLU A 24 -2.080 1.543 7.593 1.00 0.00 H ATOM 374 H GLU A 24 -0.307 1.011 5.716 1.00 0.00 H ATOM 375 N TYR A 25 -3.390 1.346 3.562 1.00 0.18 N ATOM 376 CA TYR A 25 -4.164 2.453 3.045 1.00 0.22 C ATOM 377 C TYR A 25 -5.645 2.178 3.268 1.00 0.30 C ATOM 378 O TYR A 25 -6.005 1.292 4.034 1.00 0.65 O ATOM 379 CB TYR A 25 -3.867 2.632 1.555 1.00 0.23 C ATOM 380 CG TYR A 25 -2.696 3.549 1.295 1.00 0.21 C ATOM 381 CD1 TYR A 25 -1.459 3.298 1.864 1.00 0.34 C ATOM 382 CD2 TYR A 25 -2.831 4.671 0.493 1.00 0.27 C ATOM 383 CE1 TYR A 25 -0.389 4.138 1.636 1.00 0.38 C ATOM 384 CE2 TYR A 25 -1.762 5.518 0.261 1.00 0.25 C ATOM 385 CZ TYR A 25 -0.543 5.244 0.833 1.00 0.25 C ATOM 386 OH TYR A 25 0.526 6.080 0.601 1.00 0.30 O ATOM 387 HA TYR A 25 -3.894 3.372 3.566 1.00 0.00 H ATOM 388 HB3 TYR A 25 -4.750 3.050 1.072 1.00 0.00 H ATOM 389 HB2 TYR A 25 -3.647 1.655 1.124 1.00 0.00 H ATOM 390 HD2 TYR A 25 -3.796 4.890 0.037 1.00 0.00 H ATOM 391 HE2 TYR A 25 -1.886 6.397 -0.371 1.00 0.00 H ATOM 392 HE1 TYR A 25 0.578 3.925 2.092 1.00 0.00 H ATOM 393 HD1 TYR A 25 -1.329 2.424 2.502 1.00 0.00 H ATOM 394 HH TYR A 25 1.320 5.740 1.084 1.00 0.00 H ATOM 395 H TYR A 25 -3.141 0.563 2.924 1.00 0.00 H ATOM 396 N LEU A 26 -6.496 2.963 2.637 1.00 0.19 N ATOM 397 CA LEU A 26 -7.930 2.767 2.729 1.00 0.19 C ATOM 398 C LEU A 26 -8.481 2.675 1.326 1.00 0.17 C ATOM 399 O LEU A 26 -7.817 3.082 0.374 1.00 0.17 O ATOM 400 CB LEU A 26 -8.603 3.909 3.498 1.00 0.20 C ATOM 401 CG LEU A 26 -10.126 3.777 3.635 1.00 0.29 C ATOM 402 CD1 LEU A 26 -10.489 2.686 4.622 1.00 0.88 C ATOM 403 CD2 LEU A 26 -10.751 5.098 4.051 1.00 0.96 C ATOM 404 HA LEU A 26 -8.137 1.849 3.279 1.00 0.00 H ATOM 405 HB2 LEU A 26 -8.173 3.945 4.499 1.00 0.00 H ATOM 406 HB3 LEU A 26 -8.388 4.843 2.978 1.00 0.00 H ATOM 407 HG LEU A 26 -10.525 3.502 2.659 1.00 0.00 H ATOM 408 HD21 LEU A 26 -10.338 5.407 5.011 1.00 0.00 H ATOM 409 HD22 LEU A 26 -10.531 5.855 3.299 1.00 0.00 H ATOM 410 HD23 LEU A 26 -11.830 4.976 4.141 1.00 0.00 H ATOM 411 HD11 LEU A 26 -10.085 1.735 4.275 1.00 0.00 H ATOM 412 HD12 LEU A 26 -10.069 2.927 5.599 1.00 0.00 H ATOM 413 HD13 LEU A 26 -11.574 2.614 4.700 1.00 0.00 H ATOM 414 H LEU A 26 -6.129 3.744 2.057 1.00 0.00 H ATOM 415 N VAL A 27 -9.667 2.119 1.168 1.00 0.18 N ATOM 416 CA VAL A 27 -10.215 2.012 -0.160 1.00 0.18 C ATOM 417 C VAL A 27 -11.701 2.317 -0.229 1.00 0.18 C ATOM 418 O VAL A 27 -12.537 1.576 0.289 1.00 0.22 O ATOM 419 CB VAL A 27 -9.895 0.647 -0.823 1.00 0.24 C ATOM 420 CG1 VAL A 27 -8.628 0.035 -0.236 1.00 0.40 C ATOM 421 CG2 VAL A 27 -11.044 -0.356 -0.748 1.00 0.36 C ATOM 422 HA VAL A 27 -9.712 2.789 -0.736 1.00 0.00 H ATOM 423 HB VAL A 27 -9.738 0.865 -1.879 1.00 0.00 H ATOM 424 HG11 VAL A 27 -7.789 0.710 -0.404 1.00 0.00 H ATOM 425 HG12 VAL A 27 -8.763 -0.120 0.834 1.00 0.00 H ATOM 426 HG13 VAL A 27 -8.430 -0.921 -0.721 1.00 0.00 H ATOM 427 HG21 VAL A 27 -11.287 -0.551 0.297 1.00 0.00 H ATOM 428 HG22 VAL A 27 -11.917 0.055 -1.255 1.00 0.00 H ATOM 429 HG23 VAL A 27 -10.745 -1.286 -1.232 1.00 0.00 H ATOM 430 H VAL A 27 -10.198 1.764 1.989 1.00 0.00 H ATOM 431 N ARG A 28 -12.013 3.437 -0.853 1.00 0.16 N ATOM 432 CA ARG A 28 -13.387 3.799 -1.077 1.00 0.18 C ATOM 433 C ARG A 28 -13.789 3.099 -2.336 1.00 0.16 C ATOM 434 O ARG A 28 -13.902 3.711 -3.399 1.00 0.20 O ATOM 435 CB ARG A 28 -13.563 5.302 -1.227 1.00 0.21 C ATOM 436 CG ARG A 28 -12.682 6.117 -0.292 1.00 1.14 C ATOM 437 CD ARG A 28 -13.074 7.586 -0.292 1.00 1.22 C ATOM 438 NE ARG A 28 -12.139 8.400 0.477 1.00 1.99 N ATOM 439 CZ ARG A 28 -12.372 9.663 0.821 1.00 2.29 C ATOM 440 NH1 ARG A 28 -13.508 10.248 0.470 1.00 2.04 N ATOM 441 NH2 ARG A 28 -11.468 10.339 1.517 1.00 3.27 N ATOM 442 HA ARG A 28 -14.005 3.508 -0.227 1.00 0.00 H ATOM 443 HB2 ARG A 28 -13.322 5.576 -2.254 1.00 0.00 H ATOM 444 HB3 ARG A 28 -14.605 5.549 -1.021 1.00 0.00 H ATOM 445 HG2 ARG A 28 -12.781 5.724 0.720 1.00 0.00 H ATOM 446 HG3 ARG A 28 -11.645 6.027 -0.615 1.00 0.00 H ATOM 447 HD2 ARG A 28 -14.068 7.685 0.143 1.00 0.00 H ATOM 448 HD3 ARG A 28 -13.091 7.946 -1.321 1.00 0.00 H ATOM 449 HE ARG A 28 -11.240 7.968 0.773 1.00 0.00 H ATOM 450 HH12 ARG A 28 -13.689 11.236 0.740 1.00 0.00 H ATOM 451 HH11 ARG A 28 -14.218 9.719 -0.075 1.00 0.00 H ATOM 452 HH22 ARG A 28 -11.651 11.327 1.786 1.00 0.00 H ATOM 453 HH21 ARG A 28 -10.576 9.881 1.794 1.00 0.00 H ATOM 454 H ARG A 28 -11.255 4.066 -1.187 1.00 0.00 H ATOM 455 N TRP A 29 -13.976 1.790 -2.188 1.00 0.19 N ATOM 456 CA TRP A 29 -14.329 0.893 -3.278 1.00 0.25 C ATOM 457 C TRP A 29 -15.071 1.615 -4.384 1.00 0.25 C ATOM 458 O TRP A 29 -16.286 1.776 -4.332 1.00 0.30 O ATOM 459 CB TRP A 29 -15.197 -0.227 -2.724 1.00 0.34 C ATOM 460 CG TRP A 29 -15.082 -1.510 -3.490 1.00 0.44 C ATOM 461 CD1 TRP A 29 -14.246 -1.762 -4.537 1.00 0.61 C ATOM 462 CD2 TRP A 29 -15.828 -2.713 -3.271 1.00 0.67 C ATOM 463 NE1 TRP A 29 -14.427 -3.048 -4.986 1.00 0.93 N ATOM 464 CE2 TRP A 29 -15.393 -3.652 -4.224 1.00 0.98 C ATOM 465 CE3 TRP A 29 -16.821 -3.086 -2.362 1.00 0.71 C ATOM 466 CZ2 TRP A 29 -15.916 -4.942 -4.294 1.00 1.30 C ATOM 467 CZ3 TRP A 29 -17.341 -4.367 -2.431 1.00 1.02 C ATOM 468 CH2 TRP A 29 -16.888 -5.280 -3.391 1.00 1.31 C ATOM 469 HA TRP A 29 -13.411 0.492 -3.708 1.00 0.00 H ATOM 470 HB2 TRP A 29 -14.901 -0.414 -1.692 1.00 0.00 H ATOM 471 HB3 TRP A 29 -16.237 0.098 -2.750 1.00 0.00 H ATOM 472 HE1 TRP A 29 -13.915 -3.491 -5.775 1.00 0.00 H ATOM 473 HD1 TRP A 29 -13.538 -1.048 -4.957 1.00 0.00 H ATOM 474 HZ2 TRP A 29 -15.564 -5.655 -5.040 1.00 0.00 H ATOM 475 HH2 TRP A 29 -17.318 -6.281 -3.420 1.00 0.00 H ATOM 476 HZ3 TRP A 29 -18.116 -4.670 -1.727 1.00 0.00 H ATOM 477 HE3 TRP A 29 -17.180 -2.381 -1.612 1.00 0.00 H ATOM 478 H TRP A 29 -13.863 1.384 -1.237 1.00 0.00 H ATOM 479 N LYS A 30 -14.285 2.111 -5.341 1.00 0.25 N ATOM 480 CA LYS A 30 -14.807 2.828 -6.519 1.00 0.30 C ATOM 481 C LYS A 30 -16.229 2.387 -6.887 1.00 0.36 C ATOM 482 O LYS A 30 -17.052 3.198 -7.309 1.00 0.42 O ATOM 483 CB LYS A 30 -13.895 2.584 -7.718 1.00 0.35 C ATOM 484 CG LYS A 30 -14.165 3.517 -8.887 1.00 0.69 C ATOM 485 CD LYS A 30 -13.154 3.317 -10.003 1.00 1.11 C ATOM 486 CE LYS A 30 -13.367 4.312 -11.132 1.00 1.70 C ATOM 487 NZ LYS A 30 -12.358 4.149 -12.215 1.00 2.46 N ATOM 488 HA LYS A 30 -14.835 3.887 -6.262 1.00 0.00 H ATOM 489 HB2 LYS A 30 -12.862 2.721 -7.399 1.00 0.00 H ATOM 490 HB3 LYS A 30 -14.037 1.557 -8.056 1.00 0.00 H ATOM 491 HG2 LYS A 30 -15.165 3.320 -9.274 1.00 0.00 H ATOM 492 HG3 LYS A 30 -14.109 4.548 -8.538 1.00 0.00 H ATOM 493 HD2 LYS A 30 -12.150 3.448 -9.600 1.00 0.00 H ATOM 494 HD3 LYS A 30 -13.257 2.306 -10.397 1.00 0.00 H ATOM 495 HE2 LYS A 30 -13.293 5.322 -10.730 1.00 0.00 H ATOM 496 HE3 LYS A 30 -14.362 4.162 -11.551 1.00 0.00 H ATOM 497 HZ1 LYS A 30 -11.405 4.298 -11.825 1.00 0.00 H ATOM 498 HZ2 LYS A 30 -12.426 3.189 -12.609 1.00 0.00 H ATOM 499 HZ3 LYS A 30 -12.540 4.847 -12.964 1.00 0.00 H ATOM 500 H LYS A 30 -13.256 1.986 -5.252 1.00 0.00 H ATOM 501 N ASP A 31 -16.498 1.094 -6.734 1.00 0.39 N ATOM 502 CA ASP A 31 -17.817 0.540 -7.020 1.00 0.48 C ATOM 503 C ASP A 31 -18.394 -0.099 -5.759 1.00 0.45 C ATOM 504 O ASP A 31 -18.742 -1.281 -5.748 1.00 0.52 O ATOM 505 CB ASP A 31 -17.731 -0.495 -8.144 1.00 0.59 C ATOM 506 CG ASP A 31 -16.848 -1.672 -7.781 1.00 1.31 C ATOM 507 OD1 ASP A 31 -15.629 -1.604 -8.048 1.00 1.92 O ATOM 508 OD2 ASP A 31 -17.373 -2.660 -7.227 1.00 2.02 O ATOM 509 HA ASP A 31 -18.474 1.347 -7.344 1.00 0.00 H ATOM 510 HB2 ASP A 31 -18.734 -0.863 -8.359 1.00 0.00 H ATOM 511 HB3 ASP A 31 -17.324 -0.013 -9.033 1.00 0.00 H ATOM 512 H ASP A 31 -15.746 0.458 -6.400 1.00 0.00 H ATOM 513 N GLY A 32 -18.492 0.700 -4.699 1.00 0.39 N ATOM 514 CA GLY A 32 -19.001 0.211 -3.431 1.00 0.40 C ATOM 515 C GLY A 32 -19.731 1.281 -2.644 1.00 0.42 C ATOM 516 O GLY A 32 -19.876 2.414 -3.104 1.00 0.59 O ATOM 517 HA3 GLY A 32 -18.164 -0.151 -2.835 1.00 0.00 H ATOM 518 HA2 GLY A 32 -19.690 -0.611 -3.625 1.00 0.00 H ATOM 519 H GLY A 32 -18.198 1.694 -4.781 1.00 0.00 H ATOM 520 N GLY A 33 -20.191 0.918 -1.451 1.00 0.43 N ATOM 521 CA GLY A 33 -20.897 1.863 -0.607 1.00 0.48 C ATOM 522 C GLY A 33 -20.147 2.171 0.677 1.00 0.46 C ATOM 523 O GLY A 33 -20.479 3.125 1.382 1.00 0.86 O ATOM 524 HA3 GLY A 33 -21.870 1.444 -0.351 1.00 0.00 H ATOM 525 HA2 GLY A 33 -21.036 2.791 -1.162 1.00 0.00 H ATOM 526 H GLY A 33 -20.043 -0.056 -1.118 1.00 0.00 H ATOM 527 N ASP A 34 -19.133 1.364 0.984 1.00 0.45 N ATOM 528 CA ASP A 34 -18.339 1.558 2.191 1.00 0.40 C ATOM 529 C ASP A 34 -16.853 1.633 1.858 1.00 0.38 C ATOM 530 O ASP A 34 -16.425 1.222 0.779 1.00 0.62 O ATOM 531 CB ASP A 34 -18.596 0.422 3.183 1.00 0.55 C ATOM 532 CG ASP A 34 -17.743 0.541 4.431 1.00 1.31 C ATOM 533 OD1 ASP A 34 -18.145 1.276 5.356 1.00 1.40 O ATOM 534 OD2 ASP A 34 -16.674 -0.103 4.483 1.00 2.13 O ATOM 535 HA ASP A 34 -18.638 2.502 2.646 1.00 0.00 H ATOM 536 HB2 ASP A 34 -19.646 0.441 3.473 1.00 0.00 H ATOM 537 HB3 ASP A 34 -18.373 -0.527 2.695 1.00 0.00 H ATOM 538 H ASP A 34 -18.902 0.575 0.347 1.00 0.00 H ATOM 539 N CYS A 35 -16.069 2.158 2.793 1.00 0.40 N ATOM 540 CA CYS A 35 -14.630 2.287 2.602 1.00 0.44 C ATOM 541 C CYS A 35 -13.874 1.430 3.609 1.00 0.39 C ATOM 542 O CYS A 35 -13.989 1.632 4.818 1.00 0.61 O ATOM 543 CB CYS A 35 -14.207 3.750 2.744 1.00 0.72 C ATOM 544 SG CYS A 35 -15.073 4.880 1.627 1.00 1.60 S ATOM 545 HA CYS A 35 -14.387 1.940 1.598 1.00 0.00 H ATOM 546 HB2 CYS A 35 -13.138 3.819 2.541 1.00 0.00 H ATOM 547 HB3 CYS A 35 -14.402 4.065 3.769 1.00 0.00 H ATOM 548 HG CYS A 35 -14.620 6.167 1.835 1.00 0.00 H ATOM 549 H CYS A 35 -16.493 2.485 3.684 1.00 0.00 H ATOM 550 N GLU A 36 -13.101 0.472 3.109 1.00 0.32 N ATOM 551 CA GLU A 36 -12.337 -0.414 3.977 1.00 0.43 C ATOM 552 C GLU A 36 -10.845 -0.117 3.911 1.00 0.34 C ATOM 553 O GLU A 36 -10.368 0.544 2.993 1.00 0.36 O ATOM 554 CB GLU A 36 -12.578 -1.869 3.603 1.00 0.63 C ATOM 555 CG GLU A 36 -13.895 -2.422 4.123 1.00 1.20 C ATOM 556 CD GLU A 36 -14.167 -3.832 3.638 1.00 1.70 C ATOM 557 OE1 GLU A 36 -13.493 -4.766 4.120 1.00 2.22 O ATOM 558 OE2 GLU A 36 -15.052 -4.001 2.772 1.00 2.27 O ATOM 559 HA GLU A 36 -12.679 -0.238 4.997 1.00 0.00 H ATOM 560 HB2 GLU A 36 -12.575 -1.951 2.516 1.00 0.00 H ATOM 561 HB3 GLU A 36 -11.766 -2.469 4.013 1.00 0.00 H ATOM 562 HG2 GLU A 36 -13.866 -2.427 5.213 1.00 0.00 H ATOM 563 HG3 GLU A 36 -14.704 -1.774 3.785 1.00 0.00 H ATOM 564 H GLU A 36 -13.040 0.352 2.078 1.00 0.00 H ATOM 565 N TRP A 37 -10.119 -0.632 4.895 1.00 0.40 N ATOM 566 CA TRP A 37 -8.677 -0.436 4.991 1.00 0.33 C ATOM 567 C TRP A 37 -7.905 -1.497 4.222 1.00 0.35 C ATOM 568 O TRP A 37 -8.337 -2.643 4.102 1.00 0.46 O ATOM 569 CB TRP A 37 -8.241 -0.472 6.458 1.00 0.38 C ATOM 570 CG TRP A 37 -8.605 0.763 7.219 1.00 0.39 C ATOM 571 CD1 TRP A 37 -8.594 2.038 6.745 1.00 0.45 C ATOM 572 CD2 TRP A 37 -9.022 0.845 8.588 1.00 0.46 C ATOM 573 NE1 TRP A 37 -8.985 2.913 7.729 1.00 0.51 N ATOM 574 CE2 TRP A 37 -9.253 2.204 8.870 1.00 0.50 C ATOM 575 CE3 TRP A 37 -9.228 -0.098 9.600 1.00 0.58 C ATOM 576 CZ2 TRP A 37 -9.676 2.643 10.122 1.00 0.61 C ATOM 577 CZ3 TRP A 37 -9.647 0.338 10.842 1.00 0.71 C ATOM 578 CH2 TRP A 37 -9.868 1.699 11.094 1.00 0.70 C ATOM 579 HA TRP A 37 -8.454 0.536 4.551 1.00 0.00 H ATOM 580 HB2 TRP A 37 -8.717 -1.327 6.939 1.00 0.00 H ATOM 581 HB3 TRP A 37 -7.158 -0.593 6.494 1.00 0.00 H ATOM 582 HE1 TRP A 37 -9.065 3.945 7.625 1.00 0.00 H ATOM 583 HD1 TRP A 37 -8.315 2.324 5.731 1.00 0.00 H ATOM 584 HZ2 TRP A 37 -9.848 3.701 10.321 1.00 0.00 H ATOM 585 HH2 TRP A 37 -10.199 2.012 12.084 1.00 0.00 H ATOM 586 HZ3 TRP A 37 -9.808 -0.388 11.639 1.00 0.00 H ATOM 587 HE3 TRP A 37 -9.061 -1.159 9.412 1.00 0.00 H ATOM 588 H TRP A 37 -10.597 -1.197 5.626 1.00 0.00 H ATOM 589 N VAL A 38 -6.752 -1.088 3.704 1.00 0.28 N ATOM 590 CA VAL A 38 -5.874 -1.978 2.963 1.00 0.37 C ATOM 591 C VAL A 38 -4.930 -2.690 3.926 1.00 0.36 C ATOM 592 O VAL A 38 -4.744 -2.255 5.062 1.00 0.31 O ATOM 593 CB VAL A 38 -5.065 -1.191 1.904 1.00 0.41 C ATOM 594 CG1 VAL A 38 -3.909 -2.011 1.340 1.00 0.65 C ATOM 595 CG2 VAL A 38 -5.979 -0.718 0.786 1.00 0.46 C ATOM 596 HA VAL A 38 -6.483 -2.719 2.445 1.00 0.00 H ATOM 597 HB VAL A 38 -4.632 -0.323 2.402 1.00 0.00 H ATOM 598 HG11 VAL A 38 -3.233 -2.287 2.149 1.00 0.00 H ATOM 599 HG12 VAL A 38 -4.301 -2.912 0.868 1.00 0.00 H ATOM 600 HG13 VAL A 38 -3.371 -1.417 0.601 1.00 0.00 H ATOM 601 HG21 VAL A 38 -6.445 -1.581 0.310 1.00 0.00 H ATOM 602 HG22 VAL A 38 -6.751 -0.069 1.200 1.00 0.00 H ATOM 603 HG23 VAL A 38 -5.395 -0.166 0.050 1.00 0.00 H ATOM 604 H VAL A 38 -6.468 -0.096 3.833 1.00 0.00 H ATOM 605 N LYS A 39 -4.338 -3.783 3.466 1.00 0.46 N ATOM 606 CA LYS A 39 -3.438 -4.561 4.301 1.00 0.48 C ATOM 607 C LYS A 39 -2.041 -3.962 4.364 1.00 0.38 C ATOM 608 O LYS A 39 -1.272 -4.033 3.407 1.00 0.45 O ATOM 609 CB LYS A 39 -3.369 -6.007 3.806 1.00 0.63 C ATOM 610 CG LYS A 39 -2.427 -6.886 4.614 1.00 0.67 C ATOM 611 CD LYS A 39 -2.377 -8.301 4.060 1.00 1.09 C ATOM 612 CE LYS A 39 -1.438 -9.184 4.866 1.00 1.61 C ATOM 613 NZ LYS A 39 -1.362 -10.564 4.314 1.00 2.32 N ATOM 614 HA LYS A 39 -3.844 -4.542 5.312 1.00 0.00 H ATOM 615 HB2 LYS A 39 -4.369 -6.437 3.857 1.00 0.00 H ATOM 616 HB3 LYS A 39 -3.030 -6.001 2.770 1.00 0.00 H ATOM 617 HG2 LYS A 39 -1.426 -6.457 4.582 1.00 0.00 H ATOM 618 HG3 LYS A 39 -2.773 -6.921 5.647 1.00 0.00 H ATOM 619 HD2 LYS A 39 -3.379 -8.729 4.091 1.00 0.00 H ATOM 620 HD3 LYS A 39 -2.030 -8.265 3.027 1.00 0.00 H ATOM 621 HE2 LYS A 39 -1.797 -9.235 5.894 1.00 0.00 H ATOM 622 HE3 LYS A 39 -0.441 -8.743 4.852 1.00 0.00 H ATOM 623 HZ1 LYS A 39 -2.308 -10.995 4.330 1.00 0.00 H ATOM 624 HZ2 LYS A 39 -1.013 -10.526 3.335 1.00 0.00 H ATOM 625 HZ3 LYS A 39 -0.711 -11.132 4.893 1.00 0.00 H ATOM 626 H LYS A 39 -4.521 -4.090 2.489 1.00 0.00 H ATOM 627 N GLY A 40 -1.727 -3.373 5.513 1.00 0.32 N ATOM 628 CA GLY A 40 -0.419 -2.785 5.716 1.00 0.27 C ATOM 629 C GLY A 40 0.504 -3.692 6.492 1.00 0.28 C ATOM 630 O GLY A 40 1.259 -3.245 7.355 1.00 0.35 O ATOM 631 HA3 GLY A 40 -0.536 -1.851 6.265 1.00 0.00 H ATOM 632 HA2 GLY A 40 0.028 -2.579 4.743 1.00 0.00 H ATOM 633 H GLY A 40 -2.431 -3.334 6.278 1.00 0.00 H ATOM 634 N VAL A 41 0.423 -4.976 6.194 1.00 0.29 N ATOM 635 CA VAL A 41 1.281 -5.965 6.824 1.00 0.39 C ATOM 636 C VAL A 41 2.228 -6.560 5.791 1.00 0.38 C ATOM 637 O VAL A 41 3.047 -7.421 6.116 1.00 0.45 O ATOM 638 CB VAL A 41 0.487 -7.123 7.452 1.00 0.50 C ATOM 639 CG1 VAL A 41 1.274 -7.748 8.595 1.00 0.68 C ATOM 640 CG2 VAL A 41 -0.886 -6.665 7.925 1.00 0.51 C ATOM 641 HA VAL A 41 1.825 -5.446 7.613 1.00 0.00 H ATOM 642 HB VAL A 41 0.332 -7.880 6.683 1.00 0.00 H ATOM 643 HG11 VAL A 41 2.221 -8.131 8.215 1.00 0.00 H ATOM 644 HG12 VAL A 41 1.465 -6.993 9.358 1.00 0.00 H ATOM 645 HG13 VAL A 41 0.697 -8.565 9.027 1.00 0.00 H ATOM 646 HG21 VAL A 41 -0.768 -5.881 8.673 1.00 0.00 H ATOM 647 HG22 VAL A 41 -1.451 -6.278 7.077 1.00 0.00 H ATOM 648 HG23 VAL A 41 -1.418 -7.509 8.363 1.00 0.00 H ATOM 649 H VAL A 41 -0.275 -5.288 5.489 1.00 0.00 H ATOM 650 N HIS A 42 2.121 -6.100 4.541 1.00 0.35 N ATOM 651 CA HIS A 42 2.969 -6.623 3.485 1.00 0.40 C ATOM 652 C HIS A 42 4.354 -6.048 3.575 1.00 0.36 C ATOM 653 O HIS A 42 4.741 -5.170 2.806 1.00 0.31 O ATOM 654 CB HIS A 42 2.337 -6.400 2.113 1.00 0.43 C ATOM 655 CG HIS A 42 1.875 -7.674 1.475 1.00 0.64 C ATOM 656 ND1 HIS A 42 0.559 -8.086 1.485 1.00 1.35 N ATOM 657 CD2 HIS A 42 2.562 -8.637 0.812 1.00 1.27 C ATOM 658 CE1 HIS A 42 0.457 -9.244 0.858 1.00 1.32 C ATOM 659 NE2 HIS A 42 1.657 -9.600 0.441 1.00 1.17 N ATOM 660 HA HIS A 42 3.061 -7.701 3.620 1.00 0.00 H ATOM 661 HB2 HIS A 42 1.480 -5.736 2.227 1.00 0.00 H ATOM 662 HB3 HIS A 42 3.074 -5.931 1.461 1.00 0.00 H ATOM 663 HD2 HIS A 42 3.633 -8.645 0.611 1.00 0.00 H ATOM 664 HE1 HIS A 42 -0.463 -9.810 0.710 1.00 0.00 H ATOM 665 H HIS A 42 1.424 -5.360 4.322 1.00 0.00 H ATOM 666 N VAL A 43 5.095 -6.609 4.521 1.00 0.43 N ATOM 667 CA VAL A 43 6.465 -6.208 4.801 1.00 0.44 C ATOM 668 C VAL A 43 7.367 -6.322 3.587 1.00 0.44 C ATOM 669 O VAL A 43 8.153 -7.258 3.452 1.00 0.54 O ATOM 670 CB VAL A 43 7.056 -7.034 5.966 1.00 0.55 C ATOM 671 CG1 VAL A 43 6.947 -8.526 5.682 1.00 1.49 C ATOM 672 CG2 VAL A 43 8.502 -6.641 6.239 1.00 1.34 C ATOM 673 HA VAL A 43 6.423 -5.156 5.085 1.00 0.00 H ATOM 674 HB VAL A 43 6.474 -6.814 6.861 1.00 0.00 H ATOM 675 HG11 VAL A 43 5.898 -8.795 5.557 1.00 0.00 H ATOM 676 HG12 VAL A 43 7.495 -8.762 4.770 1.00 0.00 H ATOM 677 HG13 VAL A 43 7.370 -9.085 6.517 1.00 0.00 H ATOM 678 HG21 VAL A 43 9.101 -6.819 5.346 1.00 0.00 H ATOM 679 HG22 VAL A 43 8.546 -5.584 6.503 1.00 0.00 H ATOM 680 HG23 VAL A 43 8.890 -7.239 7.063 1.00 0.00 H ATOM 681 H VAL A 43 4.677 -7.372 5.090 1.00 0.00 H ATOM 682 N ALA A 44 7.234 -5.350 2.703 1.00 0.36 N ATOM 683 CA ALA A 44 8.059 -5.278 1.518 1.00 0.42 C ATOM 684 C ALA A 44 9.274 -4.421 1.807 1.00 0.41 C ATOM 685 O ALA A 44 9.613 -3.514 1.048 1.00 0.45 O ATOM 686 CB ALA A 44 7.269 -4.732 0.342 1.00 0.48 C ATOM 687 HA ALA A 44 8.390 -6.281 1.248 1.00 0.00 H ATOM 688 HB1 ALA A 44 6.421 -5.386 0.141 1.00 0.00 H ATOM 689 HB2 ALA A 44 6.909 -3.731 0.581 1.00 0.00 H ATOM 690 HB3 ALA A 44 7.912 -4.688 -0.537 1.00 0.00 H ATOM 691 H ALA A 44 6.515 -4.616 2.864 1.00 0.00 H ATOM 692 N GLU A 45 9.929 -4.727 2.921 1.00 0.43 N ATOM 693 CA GLU A 45 11.112 -3.991 3.350 1.00 0.49 C ATOM 694 C GLU A 45 12.084 -3.841 2.193 1.00 0.53 C ATOM 695 O GLU A 45 12.862 -2.890 2.136 1.00 0.62 O ATOM 696 CB GLU A 45 11.792 -4.707 4.518 1.00 0.58 C ATOM 697 CG GLU A 45 13.054 -4.014 5.004 1.00 1.27 C ATOM 698 CD GLU A 45 13.700 -4.730 6.175 1.00 1.96 C ATOM 699 OE1 GLU A 45 14.502 -5.656 5.936 1.00 2.44 O ATOM 700 OE2 GLU A 45 13.402 -4.364 7.332 1.00 2.42 O ATOM 701 HA GLU A 45 10.802 -3.000 3.682 1.00 0.00 H ATOM 702 HB2 GLU A 45 11.087 -4.761 5.347 1.00 0.00 H ATOM 703 HB3 GLU A 45 12.053 -5.716 4.199 1.00 0.00 H ATOM 704 HG2 GLU A 45 13.769 -3.974 4.182 1.00 0.00 H ATOM 705 HG3 GLU A 45 12.799 -3.000 5.312 1.00 0.00 H ATOM 706 H GLU A 45 9.587 -5.516 3.506 1.00 0.00 H ATOM 707 N ASP A 46 12.025 -4.792 1.272 1.00 0.54 N ATOM 708 CA ASP A 46 12.883 -4.765 0.097 1.00 0.62 C ATOM 709 C ASP A 46 12.380 -3.721 -0.880 1.00 0.65 C ATOM 710 O ASP A 46 13.160 -2.962 -1.443 1.00 0.75 O ATOM 711 CB ASP A 46 12.922 -6.138 -0.570 1.00 0.68 C ATOM 712 CG ASP A 46 13.920 -6.201 -1.710 1.00 1.64 C ATOM 713 OD1 ASP A 46 13.550 -5.828 -2.843 1.00 2.48 O ATOM 714 OD2 ASP A 46 15.071 -6.622 -1.469 1.00 1.96 O ATOM 715 HA ASP A 46 13.896 -4.506 0.407 1.00 0.00 H ATOM 716 HB2 ASP A 46 13.197 -6.882 0.177 1.00 0.00 H ATOM 717 HB3 ASP A 46 11.930 -6.366 -0.960 1.00 0.00 H ATOM 718 H ASP A 46 11.351 -5.575 1.392 1.00 0.00 H ATOM 719 N VAL A 47 11.069 -3.677 -1.072 1.00 0.62 N ATOM 720 CA VAL A 47 10.478 -2.702 -1.969 1.00 0.72 C ATOM 721 C VAL A 47 10.731 -1.300 -1.428 1.00 0.75 C ATOM 722 O VAL A 47 11.155 -0.427 -2.150 1.00 0.88 O ATOM 723 CB VAL A 47 8.963 -2.933 -2.135 1.00 0.73 C ATOM 724 CG1 VAL A 47 8.348 -1.856 -3.014 1.00 0.84 C ATOM 725 CG2 VAL A 47 8.699 -4.314 -2.718 1.00 0.76 C ATOM 726 HA VAL A 47 10.942 -2.813 -2.949 1.00 0.00 H ATOM 727 HB VAL A 47 8.497 -2.877 -1.151 1.00 0.00 H ATOM 728 HG11 VAL A 47 8.508 -0.880 -2.556 1.00 0.00 H ATOM 729 HG12 VAL A 47 8.818 -1.879 -3.997 1.00 0.00 H ATOM 730 HG13 VAL A 47 7.279 -2.040 -3.117 1.00 0.00 H ATOM 731 HG21 VAL A 47 9.180 -4.394 -3.693 1.00 0.00 H ATOM 732 HG22 VAL A 47 9.104 -5.073 -2.049 1.00 0.00 H ATOM 733 HG23 VAL A 47 7.625 -4.461 -2.829 1.00 0.00 H ATOM 734 H VAL A 47 10.455 -4.351 -0.572 1.00 0.00 H ATOM 735 N ALA A 48 10.477 -1.146 -0.135 1.00 0.68 N ATOM 736 CA ALA A 48 10.653 0.096 0.627 1.00 0.77 C ATOM 737 C ALA A 48 12.121 0.481 0.726 1.00 0.86 C ATOM 738 O ALA A 48 12.507 1.591 0.360 1.00 0.99 O ATOM 739 CB ALA A 48 10.079 -0.081 2.025 1.00 0.70 C ATOM 740 HA ALA A 48 10.126 0.894 0.104 1.00 0.00 H ATOM 741 HB1 ALA A 48 9.017 -0.317 1.953 1.00 0.00 H ATOM 742 HB2 ALA A 48 10.600 -0.895 2.530 1.00 0.00 H ATOM 743 HB3 ALA A 48 10.210 0.842 2.590 1.00 0.00 H ATOM 744 H ALA A 48 10.123 -1.976 0.383 1.00 0.00 H ATOM 745 N LYS A 49 12.941 -0.442 1.225 1.00 0.81 N ATOM 746 CA LYS A 49 14.370 -0.190 1.362 1.00 0.92 C ATOM 747 C LYS A 49 14.967 0.098 -0.006 1.00 0.98 C ATOM 748 O LYS A 49 15.910 0.876 -0.143 1.00 1.11 O ATOM 749 CB LYS A 49 15.069 -1.392 2.000 1.00 0.90 C ATOM 750 CG LYS A 49 16.539 -1.151 2.301 1.00 1.34 C ATOM 751 CD LYS A 49 17.222 -2.416 2.795 1.00 2.07 C ATOM 752 CE LYS A 49 16.533 -2.978 4.028 1.00 2.67 C ATOM 753 NZ LYS A 49 16.550 -2.014 5.163 1.00 3.35 N ATOM 754 HA LYS A 49 14.517 0.674 2.010 1.00 0.00 H ATOM 755 HB2 LYS A 49 14.560 -1.631 2.934 1.00 0.00 H ATOM 756 HB3 LYS A 49 14.991 -2.239 1.318 1.00 0.00 H ATOM 757 HG2 LYS A 49 17.036 -0.812 1.392 1.00 0.00 H ATOM 758 HG3 LYS A 49 16.622 -0.381 3.068 1.00 0.00 H ATOM 759 HD2 LYS A 49 17.197 -3.165 2.003 1.00 0.00 H ATOM 760 HD3 LYS A 49 18.258 -2.186 3.042 1.00 0.00 H ATOM 761 HE2 LYS A 49 17.045 -3.891 4.333 1.00 0.00 H ATOM 762 HE3 LYS A 49 15.498 -3.210 3.778 1.00 0.00 H ATOM 763 HZ1 LYS A 49 17.535 -1.792 5.413 1.00 0.00 H ATOM 764 HZ2 LYS A 49 16.057 -1.142 4.883 1.00 0.00 H ATOM 765 HZ3 LYS A 49 16.070 -2.437 5.983 1.00 0.00 H ATOM 766 H LYS A 49 12.554 -1.360 1.523 1.00 0.00 H ATOM 767 N ASP A 50 14.408 -0.552 -1.015 1.00 0.91 N ATOM 768 CA ASP A 50 14.853 -0.371 -2.387 1.00 1.00 C ATOM 769 C ASP A 50 14.045 0.735 -3.069 1.00 1.12 C ATOM 770 O ASP A 50 14.395 1.185 -4.160 1.00 1.28 O ATOM 771 CB ASP A 50 14.713 -1.681 -3.164 1.00 0.94 C ATOM 772 CG ASP A 50 15.587 -1.717 -4.403 1.00 1.38 C ATOM 773 OD1 ASP A 50 15.118 -1.275 -5.472 1.00 1.45 O ATOM 774 OD2 ASP A 50 16.739 -2.187 -4.303 1.00 2.00 O ATOM 775 HA ASP A 50 15.903 -0.078 -2.376 1.00 0.00 H ATOM 776 HB2 ASP A 50 14.997 -2.507 -2.512 1.00 0.00 H ATOM 777 HB3 ASP A 50 13.672 -1.799 -3.466 1.00 0.00 H ATOM 778 H ASP A 50 13.628 -1.211 -0.820 1.00 0.00 H ATOM 779 N TYR A 51 12.958 1.168 -2.424 1.00 1.07 N ATOM 780 CA TYR A 51 12.112 2.206 -2.976 1.00 1.22 C ATOM 781 C TYR A 51 12.673 3.574 -2.641 1.00 1.37 C ATOM 782 O TYR A 51 13.062 4.341 -3.521 1.00 1.51 O ATOM 783 CB TYR A 51 10.684 2.119 -2.452 1.00 1.20 C ATOM 784 CG TYR A 51 9.709 1.412 -3.383 1.00 1.26 C ATOM 785 CD1 TYR A 51 10.158 0.623 -4.442 1.00 1.68 C ATOM 786 CD2 TYR A 51 8.334 1.543 -3.209 1.00 1.11 C ATOM 787 CE1 TYR A 51 9.270 -0.006 -5.292 1.00 1.87 C ATOM 788 CE2 TYR A 51 7.442 0.910 -4.055 1.00 1.18 C ATOM 789 CZ TYR A 51 7.915 0.141 -5.095 1.00 1.57 C ATOM 790 OH TYR A 51 7.028 -0.485 -5.942 1.00 1.77 O ATOM 791 HA TYR A 51 12.093 2.059 -4.056 1.00 0.00 H ATOM 792 HB3 TYR A 51 10.320 3.133 -2.285 1.00 0.00 H ATOM 793 HB2 TYR A 51 10.701 1.580 -1.505 1.00 0.00 H ATOM 794 HD2 TYR A 51 7.954 2.155 -2.391 1.00 0.00 H ATOM 795 HE2 TYR A 51 6.369 1.019 -3.899 1.00 0.00 H ATOM 796 HE1 TYR A 51 9.640 -0.616 -6.116 1.00 0.00 H ATOM 797 HD1 TYR A 51 11.229 0.501 -4.601 1.00 0.00 H ATOM 798 HH TYR A 51 7.530 -0.992 -6.628 1.00 0.00 H ATOM 799 H TYR A 51 12.714 0.750 -1.504 1.00 0.00 H ATOM 800 N GLU A 52 12.717 3.862 -1.344 1.00 1.35 N ATOM 801 CA GLU A 52 13.218 5.137 -0.862 1.00 1.51 C ATOM 802 C GLU A 52 14.728 5.085 -0.661 1.00 1.55 C ATOM 803 O GLU A 52 15.456 5.984 -1.079 1.00 1.70 O ATOM 804 CB GLU A 52 12.529 5.523 0.452 1.00 1.52 C ATOM 805 CG GLU A 52 12.994 4.708 1.651 1.00 1.43 C ATOM 806 CD GLU A 52 12.301 5.111 2.939 1.00 1.44 C ATOM 807 OE1 GLU A 52 12.564 6.229 3.431 1.00 1.77 O ATOM 808 OE2 GLU A 52 11.498 4.309 3.458 1.00 1.20 O ATOM 809 HA GLU A 52 12.993 5.893 -1.614 1.00 0.00 H ATOM 810 HB2 GLU A 52 12.733 6.575 0.651 1.00 0.00 H ATOM 811 HB3 GLU A 52 11.455 5.378 0.333 1.00 0.00 H ATOM 812 HG2 GLU A 52 12.787 3.655 1.458 1.00 0.00 H ATOM 813 HG3 GLU A 52 14.068 4.850 1.774 1.00 0.00 H ATOM 814 H GLU A 52 12.384 3.156 -0.657 1.00 0.00 H ATOM 815 N ASP A 53 15.185 4.019 -0.014 1.00 1.43 N ATOM 816 CA ASP A 53 16.602 3.833 0.260 1.00 1.48 C ATOM 817 C ASP A 53 17.337 3.277 -0.957 1.00 1.47 C ATOM 818 O ASP A 53 18.552 3.430 -1.080 1.00 1.59 O ATOM 819 CB ASP A 53 16.777 2.897 1.457 1.00 1.40 C ATOM 820 CG ASP A 53 16.916 3.651 2.765 1.00 1.76 C ATOM 821 OD1 ASP A 53 15.882 4.097 3.306 1.00 2.30 O ATOM 822 OD2 ASP A 53 18.058 3.796 3.248 1.00 1.84 O ATOM 823 HA ASP A 53 17.035 4.806 0.493 1.00 0.00 H ATOM 824 HB2 ASP A 53 15.907 2.243 1.520 1.00 0.00 H ATOM 825 HB3 ASP A 53 17.672 2.295 1.303 1.00 0.00 H ATOM 826 H ASP A 53 14.510 3.296 0.306 1.00 0.00 H ATOM 827 N GLY A 54 16.597 2.631 -1.852 1.00 1.36 N ATOM 828 CA GLY A 54 17.207 2.071 -3.044 1.00 1.37 C ATOM 829 C GLY A 54 17.729 3.144 -3.980 1.00 1.49 C ATOM 830 O GLY A 54 18.833 3.029 -4.513 1.00 1.61 O ATOM 831 HA3 GLY A 54 16.463 1.476 -3.573 1.00 0.00 H ATOM 832 HA2 GLY A 54 18.037 1.431 -2.746 1.00 0.00 H ATOM 833 H GLY A 54 15.574 2.526 -1.697 1.00 0.00 H ATOM 834 N LEU A 55 16.933 4.189 -4.180 1.00 1.49 N ATOM 835 CA LEU A 55 17.321 5.289 -5.053 1.00 1.63 C ATOM 836 C LEU A 55 18.283 6.234 -4.341 1.00 1.70 C ATOM 837 O LEU A 55 19.406 6.451 -4.796 1.00 1.78 O ATOM 838 CB LEU A 55 16.083 6.058 -5.521 1.00 1.67 C ATOM 839 CG LEU A 55 15.296 5.394 -6.652 1.00 1.85 C ATOM 840 CD1 LEU A 55 16.138 5.321 -7.916 1.00 2.26 C ATOM 841 CD2 LEU A 55 14.833 4.005 -6.238 1.00 2.34 C ATOM 842 HA LEU A 55 17.829 4.870 -5.922 1.00 0.00 H ATOM 843 HB2 LEU A 55 15.415 6.175 -4.668 1.00 0.00 H ATOM 844 HB3 LEU A 55 16.406 7.041 -5.865 1.00 0.00 H ATOM 845 HG LEU A 55 14.415 6.001 -6.860 1.00 0.00 H ATOM 846 HD21 LEU A 55 15.701 3.389 -6.002 1.00 0.00 H ATOM 847 HD22 LEU A 55 14.192 4.084 -5.360 1.00 0.00 H ATOM 848 HD23 LEU A 55 14.275 3.550 -7.057 1.00 0.00 H ATOM 849 HD11 LEU A 55 16.418 6.329 -8.223 1.00 0.00 H ATOM 850 HD12 LEU A 55 17.037 4.737 -7.719 1.00 0.00 H ATOM 851 HD13 LEU A 55 15.560 4.846 -8.709 1.00 0.00 H ATOM 852 H LEU A 55 16.010 4.223 -3.702 1.00 0.00 H ATOM 853 N GLU A 56 17.835 6.793 -3.221 1.00 1.70 N ATOM 854 CA GLU A 56 18.660 7.711 -2.446 1.00 1.80 C ATOM 855 C GLU A 56 19.511 6.954 -1.431 1.00 1.75 C ATOM 856 O GLU A 56 19.360 7.132 -0.222 1.00 1.78 O ATOM 857 CB GLU A 56 17.784 8.738 -1.730 1.00 1.87 C ATOM 858 CG GLU A 56 16.962 9.599 -2.673 1.00 1.94 C ATOM 859 CD GLU A 56 17.818 10.343 -3.679 1.00 2.37 C ATOM 860 OE1 GLU A 56 18.281 11.457 -3.357 1.00 2.57 O ATOM 861 OE2 GLU A 56 18.027 9.811 -4.790 1.00 2.95 O ATOM 862 HA GLU A 56 19.326 8.231 -3.135 1.00 0.00 H ATOM 863 HB2 GLU A 56 17.102 8.207 -1.066 1.00 0.00 H ATOM 864 HB3 GLU A 56 18.429 9.390 -1.141 1.00 0.00 H ATOM 865 HG2 GLU A 56 16.265 8.958 -3.213 1.00 0.00 H ATOM 866 HG3 GLU A 56 16.403 10.326 -2.084 1.00 0.00 H ATOM 867 H GLU A 56 16.874 6.570 -2.891 1.00 0.00 H ATOM 868 N TYR A 57 20.406 6.110 -1.931 1.00 1.71 N ATOM 869 CA TYR A 57 21.283 5.324 -1.071 1.00 1.68 C ATOM 870 C TYR A 57 22.572 6.082 -0.772 1.00 1.81 C ATOM 871 O TYR A 57 23.519 5.979 -1.580 1.00 2.23 O ATOM 872 CB TYR A 57 21.607 3.980 -1.728 1.00 1.60 C ATOM 873 CG TYR A 57 22.568 3.128 -0.928 1.00 1.59 C ATOM 874 CD1 TYR A 57 22.152 2.468 0.221 1.00 1.54 C ATOM 875 CD2 TYR A 57 23.891 2.984 -1.324 1.00 1.67 C ATOM 876 CE1 TYR A 57 23.027 1.689 0.953 1.00 1.58 C ATOM 877 CE2 TYR A 57 24.773 2.206 -0.598 1.00 1.68 C ATOM 878 CZ TYR A 57 24.336 1.560 0.539 1.00 1.64 C ATOM 879 OH TYR A 57 25.211 0.784 1.266 1.00 1.69 O ATOM 880 HA TYR A 57 20.762 5.143 -0.131 1.00 0.00 H ATOM 881 OXT TYR A 57 22.625 6.770 0.269 1.00 2.06 O ATOM 882 HB3 TYR A 57 22.049 4.172 -2.706 1.00 0.00 H ATOM 883 HB2 TYR A 57 20.677 3.425 -1.854 1.00 0.00 H ATOM 884 HD2 TYR A 57 24.240 3.493 -2.222 1.00 0.00 H ATOM 885 HE2 TYR A 57 25.809 2.104 -0.923 1.00 0.00 H ATOM 886 HE1 TYR A 57 22.684 1.179 1.853 1.00 0.00 H ATOM 887 HD1 TYR A 57 21.118 2.566 0.551 1.00 0.00 H ATOM 888 HH TYR A 57 24.738 0.396 2.044 1.00 0.00 H ATOM 889 H TYR A 57 20.484 6.007 -2.963 1.00 0.00 H TER 890 TYR A 57 HETATM 891 N ALA A 1 -11.866 -9.837 -6.594 1.00 0.24 N HETATM 892 CA ALA A 1 -11.793 -10.998 -5.668 1.00 0.06 C HETATM 893 C ALA A 1 -12.190 -10.605 -4.240 1.00 0.23 C HETATM 894 O ALA A 1 -13.278 -10.961 -3.786 1.00 -0.39 O HETATM 895 N ALA A 1 -11.331 -9.867 -3.500 1.00 -0.25 N HETATM 896 CA ALA A 1 -11.645 -9.456 -2.127 1.00 0.13 C HETATM 897 C ALA A 1 -12.627 -8.286 -2.075 1.00 0.21 C HETATM 898 O ALA A 1 -12.280 -7.160 -2.435 1.00 -0.39 O HETATM 899 N ALA A 1 -13.871 -8.534 -1.626 1.00 -0.25 N HETATM 900 CA ALA A 1 -14.895 -7.490 -1.527 1.00 0.13 C HETATM 901 C ALA A 1 -14.591 -6.487 -0.418 1.00 0.20 C HETATM 902 O ALA A 1 -14.739 -6.791 0.765 1.00 -0.39 O HETATM 903 N ALA A 1 -14.165 -5.291 -0.813 1.00 -0.27 N HETATM 904 CA ALA A 1 -13.840 -4.262 0.157 1.00 0.12 C HETATM 905 C ALA A 1 -12.523 -3.580 -0.154 1.00 0.20 C HETATM 906 O ALA A 1 -12.485 -2.597 -0.893 1.00 -0.39 O HETATM 907 N ALA A 1 -11.440 -4.109 0.407 1.00 -0.26 N HETATM 908 CA ALA A 1 -10.111 -3.557 0.183 1.00 0.16 C HETATM 909 C ALA A 1 -9.454 -4.167 -1.049 1.00 0.21 C HETATM 910 O ALA A 1 -9.944 -5.149 -1.608 1.00 -0.39 O HETATM 911 N ALA A 1 -8.337 -3.577 -1.464 1.00 -0.26 N HETATM 912 CA ALA A 1 -7.602 -4.052 -2.629 1.00 0.13 C HETATM 913 C ALA A 1 -6.109 -4.169 -2.324 1.00 0.20 C HETATM 914 O ALA A 1 -5.657 -3.790 -1.244 1.00 -0.39 O HETATM 915 N ALA A 1 -5.351 -4.697 -3.281 1.00 -0.26 N HETATM 916 CA ALA A 1 -3.910 -4.866 -3.113 1.00 0.13 C HETATM 917 C ALA A 1 -3.146 -4.171 -4.241 1.00 0.20 C HETATM 918 O ALA A 1 -3.400 -4.431 -5.416 1.00 -0.39 O HETATM 919 N ALA A 1 -2.213 -3.280 -3.887 1.00 -0.26 N HETATM 920 CA ALA A 1 -1.429 -2.557 -4.889 1.00 0.13 C HETATM 921 C ALA A 1 -0.968 -3.489 -6.014 1.00 0.20 C HETATM 922 O ALA A 1 -1.281 -3.271 -7.185 1.00 -0.39 O HETATM 923 N ALA A 1 -0.233 -4.530 -5.638 1.00 -0.26 N HETATM 924 CA ALA A 1 0.277 -5.512 -6.592 1.00 0.13 C HETATM 925 C ALA A 1 0.511 -6.838 -5.875 1.00 0.20 C HETATM 926 O ALA A 1 -0.098 -7.096 -4.840 1.00 -0.39 O HETATM 927 N ALA A 1 1.368 -7.695 -6.424 1.00 -0.26 N HETATM 928 CA ALA A 1 1.669 -8.965 -5.774 1.00 0.13 C HETATM 929 C ALA A 1 2.083 -8.717 -4.324 1.00 0.20 C HETATM 930 O ALA A 1 1.942 -9.588 -3.465 1.00 -0.39 O HETATM 931 N ALA A 1 2.591 -7.513 -4.066 1.00 -0.26 N HETATM 932 CA ALA A 1 3.031 -7.128 -2.734 1.00 0.13 C HETATM 933 C ALA A 1 4.053 -8.116 -2.190 1.00 0.20 C HETATM 934 O ALA A 1 3.697 -9.197 -1.718 1.00 -0.39 O HETATM 935 N ALA A 1 5.323 -7.739 -2.262 1.00 -0.26 N HETATM 936 CA ALA A 1 6.395 -8.588 -1.769 1.00 0.13 C HETATM 937 C ALA A 1 6.545 -8.440 -0.260 1.00 0.20 C HETATM 938 O ALA A 1 6.850 -7.360 0.233 1.00 -0.39 O HETATM 939 N ALA A 1 6.323 -9.524 0.472 1.00 -0.26 N HETATM 940 CA ALA A 1 6.444 -9.491 1.925 1.00 0.14 C HETATM 941 C ALA A 1 7.335 -10.621 2.422 1.00 0.21 C HETATM 942 O ALA A 1 6.936 -11.414 3.274 1.00 -0.39 O HETATM 943 N ALA A 1 8.546 -10.688 1.880 1.00 -0.27 N HETATM 944 CA ALA A 1 9.500 -11.718 2.265 1.00 0.12 C HETATM 945 C ALA A 1 8.938 -13.111 1.998 1.00 0.06 C HETATM 946 O ALA A 1 9.194 -13.651 0.900 1.00 -0.57 O HETATM 947 OXT ALA A 1 8.246 -13.650 2.887 1.00 -0.57 O HETATM 948 CB ALA A 1 9.864 -11.575 3.744 1.00 0.08 C HETATM 949 OG ALA A 1 10.530 -10.350 3.989 1.00 -0.39 O HETATM 950 H115 ALA A 1 10.744 -10.287 4.912 1.00 0.21 H HETATM 951 H113 ALA A 1 10.523 -12.406 4.034 1.00 0.06 H HETATM 952 H114 ALA A 1 8.944 -11.610 4.346 1.00 0.06 H HETATM 953 H112 ALA A 1 10.412 -11.589 1.664 1.00 0.07 H HETATM 954 H111 ALA A 1 8.809 -10.014 1.190 1.00 0.19 H HETATM 955 CB ALA A 1 5.067 -9.577 2.583 1.00 0.04 C HETATM 956 CG ALA A 1 4.293 -10.804 2.146 1.00 0.04 C HETATM 957 OD1 ALA A 1 3.988 -10.914 0.940 1.00 -0.57 O HETATM 958 OD2 ALA A 1 3.995 -11.657 3.009 1.00 -0.57 O HETATM 959 H109 ALA A 1 4.490 -8.681 2.313 1.00 0.05 H HETATM 960 H110 ALA A 1 5.199 -9.613 3.675 1.00 0.05 H HETATM 961 H108 ALA A 1 6.906 -8.534 2.211 1.00 0.08 H HETATM 962 H107 ALA A 1 6.068 -10.379 0.019 1.00 0.19 H HETATM 963 CB ALA A 1 7.706 -8.240 -2.460 1.00 -0.02 C HETATM 964 H104 ALA A 1 8.506 -8.890 -2.077 1.00 0.03 H HETATM 965 H105 ALA A 1 7.959 -7.189 -2.258 1.00 0.03 H HETATM 966 H106 ALA A 1 7.600 -8.390 -3.545 1.00 0.03 H HETATM 967 H103 ALA A 1 6.145 -9.635 -1.996 1.00 0.08 H HETATM 968 H102 ALA A 1 5.548 -6.851 -2.664 1.00 0.19 H HETATM 969 CB ALA A 1 1.847 -7.024 -1.769 1.00 -0.01 C HETATM 970 CG ALA A 1 0.875 -5.901 -2.090 1.00 -0.04 C HETATM 971 CD ALA A 1 -0.037 -5.608 -0.908 1.00 -0.01 C HETATM 972 CE ALA A 1 -1.079 -4.557 -1.255 1.00 -0.04 C HETATM 973 NZ ALA A 1 -1.936 -4.216 -0.087 1.00 0.22 N HETATM 974 H99 ALA A 1 -2.611 -3.518 -0.358 1.00 0.20 H HETATM 975 H100 ALA A 1 -1.361 -3.855 0.658 1.00 0.20 H HETATM 976 H101 ALA A 1 -2.417 -5.043 0.230 1.00 0.20 H HETATM 977 H97 ALA A 1 -1.717 -4.943 -2.063 1.00 0.08 H HETATM 978 H98 ALA A 1 -0.565 -3.646 -1.597 1.00 0.08 H HETATM 979 H95 ALA A 1 0.573 -5.243 -0.068 1.00 0.03 H HETATM 980 H96 ALA A 1 -0.549 -6.536 -0.613 1.00 0.03 H HETATM 981 H93 ALA A 1 0.260 -6.195 -2.954 1.00 0.03 H HETATM 982 H94 ALA A 1 1.445 -4.993 -2.337 1.00 0.03 H HETATM 983 H91 ALA A 1 2.242 -6.859 -0.756 1.00 0.03 H HETATM 984 H92 ALA A 1 1.295 -7.975 -1.797 1.00 0.03 H HETATM 985 H90 ALA A 1 3.508 -6.139 -2.804 1.00 0.08 H HETATM 986 H89 ALA A 1 2.673 -6.852 -4.812 1.00 0.19 H HETATM 987 CB ALA A 1 2.795 -9.688 -6.512 1.00 -0.01 C HETATM 988 CG ALA A 1 4.127 -8.961 -6.432 1.00 -0.02 C HETATM 989 CD ALA A 1 5.266 -9.818 -6.959 1.00 0.06 C HETATM 990 NE ALA A 1 5.428 -11.045 -6.182 1.00 -0.27 N HETATM 991 CZ ALA A 1 6.516 -11.808 -6.226 1.00 0.29 C HETATM 992 NH1 ALA A 1 7.538 -11.466 -6.999 1.00 -0.28 N HETATM 993 H85 ALA A 1 8.380 -12.059 -7.032 1.00 0.26 H HETATM 994 H86 ALA A 1 7.490 -10.608 -7.567 1.00 0.26 H HETATM 995 NH2 ALA A 1 6.583 -12.911 -5.495 1.00 -0.28 N HETATM 996 H87 ALA A 1 5.791 -13.179 -4.894 1.00 0.26 H HETATM 997 H88 ALA A 1 7.427 -13.500 -5.528 1.00 0.26 H HETATM 998 H84 ALA A 1 4.656 -11.335 -5.565 1.00 0.26 H HETATM 999 H82 ALA A 1 6.200 -9.239 -6.908 1.00 0.07 H HETATM 1000 H83 ALA A 1 5.056 -10.085 -8.005 1.00 0.07 H HETATM 1001 H80 ALA A 1 4.330 -8.704 -5.382 1.00 0.03 H HETATM 1002 H81 ALA A 1 4.067 -8.040 -7.030 1.00 0.03 H HETATM 1003 H78 ALA A 1 2.513 -9.785 -7.571 1.00 0.03 H HETATM 1004 H79 ALA A 1 2.916 -10.688 -6.071 1.00 0.03 H HETATM 1005 H77 ALA A 1 0.768 -9.596 -5.789 1.00 0.08 H HETATM 1006 H76 ALA A 1 1.810 -7.466 -7.291 1.00 0.19 H HETATM 1007 CB ALA A 1 1.575 -5.003 -7.227 1.00 -0.01 C HETATM 1008 CG ALA A 1 1.411 -3.695 -7.983 1.00 -0.04 C HETATM 1009 CD ALA A 1 2.734 -3.215 -8.560 1.00 -0.01 C HETATM 1010 CE ALA A 1 2.565 -1.928 -9.351 1.00 -0.04 C HETATM 1011 NZ ALA A 1 2.088 -0.807 -8.495 1.00 0.22 N HETATM 1012 H73 ALA A 1 1.989 0.025 -9.055 1.00 0.20 H HETATM 1013 H74 ALA A 1 2.756 -0.639 -7.759 1.00 0.20 H HETATM 1014 H75 ALA A 1 1.196 -1.048 -8.091 1.00 0.20 H HETATM 1015 H71 ALA A 1 1.833 -2.098 -10.154 1.00 0.08 H HETATM 1016 H72 ALA A 1 3.534 -1.651 -9.791 1.00 0.08 H HETATM 1017 H69 ALA A 1 3.136 -3.993 -9.226 1.00 0.03 H HETATM 1018 H70 ALA A 1 3.440 -3.037 -7.735 1.00 0.03 H HETATM 1019 H67 ALA A 1 1.023 -2.930 -7.294 1.00 0.03 H HETATM 1020 H68 ALA A 1 0.696 -3.845 -8.805 1.00 0.03 H HETATM 1021 H65 ALA A 1 1.941 -5.767 -7.929 1.00 0.03 H HETATM 1022 H66 ALA A 1 2.317 -4.853 -6.429 1.00 0.03 H HETATM 1023 H64 ALA A 1 -0.470 -5.663 -7.386 1.00 0.08 H HETATM 1024 H63 ALA A 1 -0.021 -4.646 -4.668 1.00 0.19 H HETATM 1025 CB ALA A 1 -0.217 -1.894 -4.228 1.00 -0.01 C HETATM 1026 CG ALA A 1 0.587 -1.012 -5.169 1.00 -0.02 C HETATM 1027 CD ALA A 1 -0.293 0.020 -5.856 1.00 0.06 C HETATM 1028 NE ALA A 1 0.493 0.968 -6.641 1.00 -0.27 N HETATM 1029 CZ ALA A 1 -0.042 1.887 -7.437 1.00 0.29 C HETATM 1030 NH1 ALA A 1 -1.360 1.979 -7.555 1.00 -0.28 N HETATM 1031 H59 ALA A 1 -1.773 2.692 -8.173 1.00 0.26 H HETATM 1032 H60 ALA A 1 -1.970 1.337 -7.029 1.00 0.26 H HETATM 1033 NH2 ALA A 1 0.740 2.713 -8.117 1.00 -0.28 N HETATM 1034 H61 ALA A 1 1.764 2.644 -8.027 1.00 0.26 H HETATM 1035 H62 ALA A 1 0.324 3.424 -8.735 1.00 0.26 H HETATM 1036 H58 ALA A 1 1.520 0.921 -6.574 1.00 0.26 H HETATM 1037 H56 ALA A 1 -0.857 0.573 -5.090 1.00 0.07 H HETATM 1038 H57 ALA A 1 -0.995 -0.499 -6.525 1.00 0.07 H HETATM 1039 H54 ALA A 1 1.060 -1.645 -5.935 1.00 0.03 H HETATM 1040 H55 ALA A 1 1.365 -0.491 -4.592 1.00 0.03 H HETATM 1041 H52 ALA A 1 0.444 -2.684 -3.843 1.00 0.03 H HETATM 1042 H53 ALA A 1 -0.573 -1.275 -3.392 1.00 0.03 H HETATM 1043 H51 ALA A 1 -2.064 -1.772 -5.327 1.00 0.08 H HETATM 1044 H50 ALA A 1 -2.048 -3.104 -2.917 1.00 0.19 H HETATM 1045 CB ALA A 1 -3.556 -6.355 -3.086 1.00 -0.01 C HETATM 1046 CG ALA A 1 -3.945 -7.092 -4.355 1.00 -0.02 C HETATM 1047 CD ALA A 1 -3.638 -8.575 -4.252 1.00 0.06 C HETATM 1048 NE ALA A 1 -3.937 -9.278 -5.494 1.00 -0.27 N HETATM 1049 CZ ALA A 1 -3.783 -10.586 -5.655 1.00 0.29 C HETATM 1050 NH1 ALA A 1 -3.343 -11.333 -4.652 1.00 -0.28 N HETATM 1051 H46 ALA A 1 -3.224 -12.348 -4.779 1.00 0.26 H HETATM 1052 H47 ALA A 1 -3.120 -10.898 -3.745 1.00 0.26 H HETATM 1053 NH2 ALA A 1 -4.072 -11.149 -6.820 1.00 -0.28 N HETATM 1054 H48 ALA A 1 -4.414 -10.571 -7.601 1.00 0.26 H HETATM 1055 H49 ALA A 1 -3.954 -12.165 -6.944 1.00 0.26 H HETATM 1056 H45 ALA A 1 -4.287 -8.728 -6.291 1.00 0.26 H HETATM 1057 H43 ALA A 1 -4.244 -9.009 -3.443 1.00 0.07 H HETATM 1058 H44 ALA A 1 -2.571 -8.702 -4.019 1.00 0.07 H HETATM 1059 H41 ALA A 1 -3.384 -6.668 -5.201 1.00 0.03 H HETATM 1060 H42 ALA A 1 -5.023 -6.961 -4.528 1.00 0.03 H HETATM 1061 H39 ALA A 1 -4.078 -6.822 -2.238 1.00 0.03 H HETATM 1062 H40 ALA A 1 -2.469 -6.452 -2.946 1.00 0.03 H HETATM 1063 H38 ALA A 1 -3.613 -4.413 -2.156 1.00 0.08 H HETATM 1064 H37 ALA A 1 -5.779 -4.986 -4.138 1.00 0.19 H HETATM 1065 CB ALA A 1 -7.834 -3.120 -3.811 1.00 -0.02 C HETATM 1066 H34 ALA A 1 -7.275 -3.488 -4.684 1.00 0.03 H HETATM 1067 H35 ALA A 1 -7.487 -2.108 -3.554 1.00 0.03 H HETATM 1068 H36 ALA A 1 -8.907 -3.090 -4.049 1.00 0.03 H HETATM 1069 H33 ALA A 1 -7.980 -5.051 -2.894 1.00 0.08 H HETATM 1070 H32 ALA A 1 -7.991 -2.784 -0.962 1.00 0.19 H HETATM 1071 CB ALA A 1 -9.189 -3.791 1.391 1.00 0.09 C HETATM 1072 OG1 ALA A 1 -7.834 -3.528 1.016 1.00 -0.39 O HETATM 1073 H28 ALA A 1 -7.584 -4.111 0.309 1.00 0.21 H HETATM 1074 CG2 ALA A 1 -9.307 -5.219 1.903 1.00 -0.03 C HETATM 1075 H29 ALA A 1 -8.637 -5.356 2.765 1.00 0.03 H HETATM 1076 H30 ALA A 1 -9.024 -5.920 1.104 1.00 0.03 H HETATM 1077 H31 ALA A 1 -10.345 -5.414 2.210 1.00 0.03 H HETATM 1078 H27 ALA A 1 -9.480 -3.101 2.197 1.00 0.06 H HETATM 1079 H26 ALA A 1 -10.215 -2.473 0.026 1.00 0.08 H HETATM 1080 H25 ALA A 1 -11.541 -4.908 0.999 1.00 0.19 H HETATM 1081 H23 ALA A 1 -13.774 -4.723 1.154 1.00 0.08 H HETATM 1082 H24 ALA A 1 -14.640 -3.507 0.154 1.00 0.08 H HETATM 1083 H22 ALA A 1 -14.068 -5.098 -1.790 1.00 0.19 H HETATM 1084 CB ALA A 1 -16.171 -8.271 -1.208 1.00 -0.01 C HETATM 1085 CG ALA A 1 -15.697 -9.519 -0.548 1.00 -0.03 C HETATM 1086 CD ALA A 1 -14.374 -9.847 -1.182 1.00 0.04 C HETATM 1087 H20 ALA A 1 -13.690 -10.304 -0.451 1.00 0.05 H HETATM 1088 H21 ALA A 1 -14.505 -10.527 -2.036 1.00 0.05 H HETATM 1089 H18 ALA A 1 -16.414 -10.336 -0.716 1.00 0.03 H HETATM 1090 H19 ALA A 1 -15.573 -9.356 0.533 1.00 0.03 H HETATM 1091 H16 ALA A 1 -16.723 -8.506 -2.130 1.00 0.03 H HETATM 1092 H17 ALA A 1 -16.818 -7.696 -0.530 1.00 0.03 H HETATM 1093 H15 ALA A 1 -14.992 -6.953 -2.482 1.00 0.08 H HETATM 1094 CB ALA A 1 -10.287 -9.033 -1.576 1.00 -0.01 C HETATM 1095 CG ALA A 1 -9.547 -8.532 -2.765 1.00 -0.03 C HETATM 1096 CD ALA A 1 -9.998 -9.383 -3.922 1.00 0.04 C HETATM 1097 H13 ALA A 1 -10.070 -8.786 -4.843 1.00 0.05 H HETATM 1098 H14 ALA A 1 -9.308 -10.224 -4.083 1.00 0.05 H HETATM 1099 H11 ALA A 1 -8.463 -8.637 -2.613 1.00 0.03 H HETATM 1100 H12 ALA A 1 -9.791 -7.475 -2.950 1.00 0.03 H HETATM 1101 H9 ALA A 1 -9.765 -9.890 -1.125 1.00 0.03 H HETATM 1102 H10 ALA A 1 -10.402 -8.238 -0.825 1.00 0.03 H HETATM 1103 H8 ALA A 1 -12.058 -10.300 -1.555 1.00 0.08 H HETATM 1104 CB ALA A 1 -10.404 -11.622 -5.704 1.00 -0.00 C HETATM 1105 H5 ALA A 1 -10.369 -12.478 -5.014 1.00 0.03 H HETATM 1106 H6 ALA A 1 -9.658 -10.874 -5.399 1.00 0.03 H HETATM 1107 H7 ALA A 1 -10.182 -11.965 -6.725 1.00 0.03 H HETATM 1108 H4 ALA A 1 -12.512 -11.754 -6.018 1.00 0.11 H HETATM 1109 H1 ALA A 1 -11.600 -10.129 -7.521 1.00 0.20 H HETATM 1110 H2 ALA A 1 -11.239 -9.114 -6.277 1.00 0.20 H HETATM 1111 H3 ALA A 1 -12.809 -9.480 -6.612 1.00 0.20 H CONECT 1 2 7 8 9 CONECT 7 1 CONECT 8 1 CONECT 9 1 CONECT 891 892 1109 1110 1111 CONECT 892 891 893 1104 1108 CONECT 893 892 894 895 CONECT 894 893 CONECT 895 893 896 1096 CONECT 896 895 897 1094 1103 CONECT 897 896 898 899 CONECT 898 897 CONECT 899 897 900 1086 CONECT 900 899 901 1084 1093 CONECT 901 900 902 903 CONECT 902 901 CONECT 903 901 904 1083 CONECT 904 903 905 1081 1082 CONECT 905 904 906 907 CONECT 906 905 CONECT 907 905 908 1080 CONECT 908 907 909 1071 1079 CONECT 909 908 910 911 CONECT 910 909 CONECT 911 909 912 1070 CONECT 912 911 913 1065 1069 CONECT 913 912 914 915 CONECT 914 913 CONECT 915 913 916 1064 CONECT 916 915 917 1045 1063 CONECT 917 916 918 919 CONECT 918 917 CONECT 919 917 920 1044 CONECT 920 919 921 1025 1043 CONECT 921 920 922 923 CONECT 922 921 CONECT 923 921 924 1024 CONECT 924 923 925 1007 1023 CONECT 925 924 926 927 CONECT 926 925 CONECT 927 925 928 1006 CONECT 928 927 929 987 1005 CONECT 929 928 930 931 CONECT 930 929 CONECT 931 929 932 986 CONECT 932 931 933 969 985 CONECT 933 932 934 935 CONECT 934 933 CONECT 935 933 936 968 CONECT 936 935 937 963 967 CONECT 937 936 938 939 CONECT 938 937 CONECT 939 937 940 962 CONECT 940 939 941 955 961 CONECT 941 940 942 943 CONECT 942 941 CONECT 943 941 944 954 CONECT 944 943 945 948 953 CONECT 945 944 946 947 CONECT 946 945 CONECT 947 945 CONECT 948 944 949 951 952 CONECT 949 948 950 CONECT 950 949 CONECT 951 948 CONECT 952 948 CONECT 953 944 CONECT 954 943 CONECT 955 940 956 959 960 CONECT 956 955 957 958 CONECT 957 956 CONECT 958 956 CONECT 959 955 CONECT 960 955 CONECT 961 940 CONECT 962 939 CONECT 963 936 964 965 966 CONECT 964 963 CONECT 965 963 CONECT 966 963 CONECT 967 936 CONECT 968 935 CONECT 969 932 970 983 984 CONECT 970 969 971 981 982 CONECT 971 970 972 979 980 CONECT 972 971 973 977 978 CONECT 973 972 974 975 976 CONECT 974 973 CONECT 975 973 CONECT 976 973 CONECT 977 972 CONECT 978 972 CONECT 979 971 CONECT 980 971 CONECT 981 970 CONECT 982 970 CONECT 983 969 CONECT 984 969 CONECT 985 932 CONECT 986 931 CONECT 987 928 988 1003 1004 CONECT 988 987 989 1001 1002 CONECT 989 988 990 999 1000 CONECT 990 989 991 998 CONECT 991 990 992 995 CONECT 992 991 993 994 CONECT 993 992 CONECT 994 992 CONECT 995 991 996 997 CONECT 996 995 CONECT 997 995 CONECT 998 990 CONECT 999 989 CONECT 1000 989 CONECT 1001 988 CONECT 1002 988 CONECT 1003 987 CONECT 1004 987 CONECT 1005 928 CONECT 1006 927 CONECT 1007 924 1008 1021 1022 CONECT 1008 1007 1009 1019 1020 CONECT 1009 1008 1010 1017 1018 CONECT 1010 1009 1011 1015 1016 CONECT 1011 1010 1012 1013 1014 CONECT 1012 1011 CONECT 1013 1011 CONECT 1014 1011 CONECT 1015 1010 CONECT 1016 1010 CONECT 1017 1009 CONECT 1018 1009 CONECT 1019 1008 CONECT 1020 1008 CONECT 1021 1007 CONECT 1022 1007 CONECT 1023 924 CONECT 1024 923 CONECT 1025 920 1026 1041 1042 CONECT 1026 1025 1027 1039 1040 CONECT 1027 1026 1028 1037 1038 CONECT 1028 1027 1029 1036 CONECT 1029 1028 1030 1033 CONECT 1030 1029 1031 1032 CONECT 1031 1030 CONECT 1032 1030 CONECT 1033 1029 1034 1035 CONECT 1034 1033 CONECT 1035 1033 CONECT 1036 1028 CONECT 1037 1027 CONECT 1038 1027 CONECT 1039 1026 CONECT 1040 1026 CONECT 1041 1025 CONECT 1042 1025 CONECT 1043 920 CONECT 1044 919 CONECT 1045 916 1046 1061 1062 CONECT 1046 1045 1047 1059 1060 CONECT 1047 1046 1048 1057 1058 CONECT 1048 1047 1049 1056 CONECT 1049 1048 1050 1053 CONECT 1050 1049 1051 1052 CONECT 1051 1050 CONECT 1052 1050 CONECT 1053 1049 1054 1055 CONECT 1054 1053 CONECT 1055 1053 CONECT 1056 1048 CONECT 1057 1047 CONECT 1058 1047 CONECT 1059 1046 CONECT 1060 1046 CONECT 1061 1045 CONECT 1062 1045 CONECT 1063 916 CONECT 1064 915 CONECT 1065 912 1066 1067 1068 CONECT 1066 1065 CONECT 1067 1065 CONECT 1068 1065 CONECT 1069 912 CONECT 1070 911 CONECT 1071 908 1072 1074 1078 CONECT 1072 1071 1073 CONECT 1073 1072 CONECT 1074 1071 1075 1076 1077 CONECT 1075 1074 CONECT 1076 1074 CONECT 1077 1074 CONECT 1078 1071 CONECT 1079 908 CONECT 1080 907 CONECT 1081 904 CONECT 1082 904 CONECT 1083 903 CONECT 1084 900 1085 1091 1092 CONECT 1085 1084 1086 1089 1090 CONECT 1086 899 1085 1087 1088 CONECT 1087 1086 CONECT 1088 1086 CONECT 1089 1085 CONECT 1090 1085 CONECT 1091 1084 CONECT 1092 1084 CONECT 1093 900 CONECT 1094 896 1095 1101 1102 CONECT 1095 1094 1096 1099 1100 CONECT 1096 895 1095 1097 1098 CONECT 1097 1096 CONECT 1098 1096 CONECT 1099 1095 CONECT 1100 1095 CONECT 1101 1094 CONECT 1102 1094 CONECT 1103 896 CONECT 1104 892 1105 1106 1107 CONECT 1105 1104 CONECT 1106 1104 CONECT 1107 1104 CONECT 1108 892 CONECT 1109 891 CONECT 1110 891 CONECT 1111 891 MASTER 0 0 0 0 0 0 0 0 1110 1 225 5 END
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Entry Information
PDB ID
2hug
Complex Type
Protein-Ligand
PDBbind Subset
general set
Protein Name
Signal recognition particle 43 kDa protein, chloroplast
Ligand Name
14-mer
EC.Number
E.C.-.-.-.-
Resolution
NMR
Affinity (Kd/Ki/IC50)
Kd=1.06uM
Release Year
2007
Protein/NA Sequence
Check fasta file
Primary Reference
(2008) J.Mol.Biol. Vol. 381: pp. 49-60
Ligand Properties
Formula
C
6
2
H
1
1
7
N
2
5
O
1
9
Molecular Weight
1516.750
Exact Mass
1515.900
No. of atoms
223
No. of bonds
224
Polar Surface Area
756.73
LOGP Value
-6.33 (
Computed with XLOGP3
)
-10.86 (
Computed with Open Babel
)
Drug likeness
No. of Hydrogen Bond Donors: 16
No. of Hydrogen Bond Acceptors: 19
No. of Rotatable Bonds: 62
No. of Nitrogen and Oxygen Atoms: 44
No. of Rings: 2
Canonical SMILES
OC[C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])C)C)CCC[NH+]=C(N)N)CCC[NH+]=C(N)N)CCCC[NH3+])CCC[NH+]=C(N)N)CCCC[NH3+])C)CC(=O)O
InChI String
InChI=1S/C62H111N25O19/c1-31(65)57(103)87-27-13-20-43(87)58(104)86-26-12-19-42(86)55(101)75-29-44(90)85-46(34(4)89)56(102)77-33(3)47(93)78-37(16-9-23-72-60(66)67)51(97)82-39(18-11-25-74-62(70)71)53(99)80-36(15-6-8-22-64)50(96)81-38(17-10-24-73-61(68)69)52(98)79-35(14-5-7-21-63)49(95)76-32(2)48(94)83-40(28-45(91)92)54(100)84-41(30-88)59(105)106/h31-43,46,88-89H,5-30,63-65H2,1-4H3,(H,75,101)(H,76,95)(H,77,102)(H,78,93)(H,79,98)(H,80,99)(H,81,96)(H,82,97)(H,83,94)(H,84,100)(H,85,90)(H,91,92)(H,105,106)(H4,66,67,72)(H4,68,69,73)(H4,70,71,74)/p+6/t31-,32-,33-,34+,35-,36-,37-,38-,39-,40-,41-,42-,43-,46-/m0/s1
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Enhanced annotations on PDB entries
Pubchem
Comprehensive collection of chemical and biological data
UniProtKB AC
UniProt accession number (AC):
P37107
O22265
Entrez Gene ID
NCBI Entrez Gene ID:
830273
819358
ASD
Information of known allosteric effects of PDB entries
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