REMARK Name = BDB013818 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 9.071 -1.653 0.017 0.00 0.00 +0.237 C ATOM 2 N LIG 1 7.772 -2.107 -0.123 0.00 0.00 -0.286 N ATOM 3 C LIG 1 6.987 -1.764 -1.322 0.00 0.00 +0.187 C ATOM 4 C LIG 1 6.388 -0.352 -1.098 0.00 0.00 +0.242 C ATOM 5 N LIG 1 7.314 0.666 -1.253 0.00 0.00 -0.255 N ATOM 6 H LIG 1 8.272 0.329 -1.382 0.00 0.00 +0.158 HD ATOM 7 C LIG 1 7.359 1.793 -0.472 0.00 0.00 +0.220 C ATOM 8 C LIG 1 6.055 2.479 -0.096 0.00 0.00 +0.109 C ATOM 9 C LIG 1 6.309 3.800 0.658 0.00 0.00 +0.088 C ATOM 10 C LIG 1 5.165 4.042 1.637 0.00 0.00 +0.218 C ATOM 11 N LIG 1 3.925 4.469 1.297 0.00 0.00 -0.302 N ATOM 12 H LIG 1 3.384 4.616 2.146 0.00 0.00 +0.150 HD ATOM 13 CA LIG 1 3.448 5.233 0.138 0.00 0.00 +0.186 C ATOM 14 C LIG 1 1.908 5.242 0.053 0.00 0.00 +0.069 C ATOM 15 C LIG 1 1.172 4.063 -0.540 0.00 0.00 -0.045 A ATOM 16 C LIG 1 -0.229 4.165 -0.617 0.00 0.00 +0.007 A ATOM 17 C LIG 1 -0.996 3.173 -1.230 0.00 0.00 +0.046 A ATOM 18 C LIG 1 -0.368 2.068 -1.794 0.00 0.00 +0.121 A ATOM 19 O LIG 1 -1.058 1.096 -2.466 0.00 0.00 -0.486 OA ATOM 20 C LIG 1 -1.865 1.620 -3.538 0.00 0.00 +0.287 C ATOM 21 C LIG 1 -3.320 1.657 -3.226 0.00 0.00 +0.120 A ATOM 22 N LIG 1 -3.996 2.850 -3.233 0.00 0.00 -0.131 NA ATOM 23 N LIG 1 -5.264 2.607 -2.945 0.00 0.00 -0.065 NA ATOM 24 N LIG 1 -5.402 1.283 -2.749 0.00 0.00 -0.246 N ATOM 25 C LIG 1 -6.705 0.679 -2.536 0.00 0.00 +0.140 C ATOM 26 C LIG 1 -7.139 0.498 -1.068 0.00 0.00 +0.186 C ATOM 27 C LIG 1 -5.957 0.212 -0.130 0.00 0.00 +0.236 C ATOM 28 N LIG 1 -5.679 -1.089 0.216 0.00 0.00 -0.302 N ATOM 29 H LIG 1 -4.926 -1.069 0.899 0.00 0.00 +0.150 HD ATOM 30 C LIG 1 -6.693 -2.137 0.462 0.00 0.00 +0.163 C ATOM 31 C LIG 1 -6.299 -2.915 1.742 0.00 0.00 +0.234 C ATOM 32 N LIG 1 -5.035 -3.393 1.935 0.00 0.00 -0.302 N ATOM 33 H LIG 1 -4.960 -3.881 2.826 0.00 0.00 +0.150 HD ATOM 34 C LIG 1 -3.987 -3.688 0.958 0.00 0.00 +0.165 C ATOM 35 C LIG 1 -2.647 -3.059 1.364 0.00 0.00 +0.067 C ATOM 36 C LIG 1 -1.681 -3.097 0.205 0.00 0.00 -0.045 A ATOM 37 C LIG 1 -1.728 -2.098 -0.774 0.00 0.00 +0.007 A ATOM 38 C LIG 1 -0.929 -2.193 -1.913 0.00 0.00 +0.046 A ATOM 39 C LIG 1 -0.042 -3.257 -2.058 0.00 0.00 +0.121 A ATOM 40 O LIG 1 0.741 -3.438 -3.163 0.00 0.00 -0.486 OA ATOM 41 C LIG 1 1.487 -2.285 -3.582 0.00 0.00 +0.287 C ATOM 42 C LIG 1 2.924 -2.401 -3.223 0.00 0.00 +0.120 A ATOM 43 N LIG 1 3.911 -2.171 -4.146 0.00 0.00 -0.131 NA ATOM 44 N LIG 1 5.080 -2.323 -3.544 0.00 0.00 -0.065 NA ATOM 45 N LIG 1 4.839 -2.629 -2.257 0.00 0.00 -0.246 N ATOM 46 C LIG 1 3.506 -2.712 -2.012 0.00 0.00 +0.137 A ATOM 47 C LIG 1 0.007 -4.256 -1.089 0.00 0.00 +0.046 A ATOM 48 C LIG 1 -0.801 -4.174 0.046 0.00 0.00 +0.007 A ATOM 49 O LIG 1 -7.121 -3.118 2.640 0.00 0.00 -0.274 OA ATOM 50 O LIG 1 -5.186 1.085 0.262 0.00 0.00 -0.274 OA ATOM 51 N LIG 1 -7.912 1.698 -0.738 0.00 0.00 -0.286 N ATOM 52 C LIG 1 -8.592 1.742 0.458 0.00 0.00 +0.237 C ATOM 53 O LIG 1 -8.443 0.833 1.285 0.00 0.00 -0.274 OA ATOM 54 C LIG 1 -8.220 2.460 -1.944 0.00 0.00 +0.111 C ATOM 55 C LIG 1 -7.870 1.517 -3.092 0.00 0.00 +0.048 C ATOM 56 C LIG 1 -4.207 0.641 -2.934 0.00 0.00 +0.137 A ATOM 57 C LIG 1 1.013 1.916 -1.667 0.00 0.00 +0.046 A ATOM 58 C LIG 1 1.780 2.909 -1.042 0.00 0.00 +0.007 A ATOM 59 O LIG 1 5.324 3.747 2.829 0.00 0.00 -0.275 OA ATOM 60 O LIG 1 8.456 2.200 -0.091 0.00 0.00 -0.275 OA ATOM 61 O LIG 1 5.205 -0.162 -0.827 0.00 0.00 -0.273 OA ATOM 62 C LIG 1 5.948 -2.888 -1.387 0.00 0.00 +0.140 C ATOM 63 C LIG 1 5.664 -3.160 0.097 0.00 0.00 +0.048 C ATOM 64 C LIG 1 7.056 -3.058 0.714 0.00 0.00 +0.111 C ATOM 65 O LIG 1 9.491 -0.842 -0.814 0.00 0.00 -0.274 OA ENDROOT BRANCH 34 66 ATOM 66 C LIG 1 -3.867 -5.189 0.887 0.00 0.00 +0.239 A ATOM 67 O LIG 1 -4.269 -5.785 -0.257 0.00 0.00 -0.391 OA ATOM 68 C LIG 1 -4.060 -7.110 -0.023 0.00 0.00 +0.436 A ATOM 69 O LIG 1 -4.288 -8.018 -0.804 0.00 0.00 -0.221 OA ATOM 70 N LIG 1 -3.550 -7.200 1.240 0.00 0.00 -0.208 N ATOM 71 H LIG 1 -3.280 -8.060 1.702 0.00 0.00 +0.195 HD ATOM 72 N LIG 1 -3.419 -5.977 1.820 0.00 0.00 -0.133 NA ENDBRANCH 34 66 BRANCH 13 73 ATOM 73 C LIG 1 3.840 6.699 0.337 0.00 0.00 +0.326 C ATOM 74 O LIG 1 3.764 7.338 1.372 0.00 0.00 -0.249 OA BRANCH 73 75 ATOM 75 OXT LIG 1 4.262 7.283 -0.801 0.00 0.00 -0.479 OA ATOM 76 HXT LIG 1 4.574 8.169 -0.509 0.00 0.00 +0.295 HD ENDBRANCH 73 75 ENDBRANCH 13 73 BRANCH 52 77 ATOM 77 C LIG 1 -9.513 2.952 0.793 0.00 0.00 +0.164 C BRANCH 77 78 ATOM 78 C LIG 1 -8.776 4.189 1.416 0.00 0.00 -0.011 C ATOM 79 C LIG 1 -9.607 4.841 2.546 0.00 0.00 +0.013 C ATOM 80 C LIG 1 -7.390 3.850 1.997 0.00 0.00 +0.013 C ATOM 81 C LIG 1 -8.586 5.272 0.330 0.00 0.00 +0.013 C ENDBRANCH 77 78 BRANCH 77 82 ATOM 82 N LIG 1 -10.522 2.376 1.692 0.00 0.00 -0.302 N ATOM 83 H LIG 1 -10.137 1.970 2.542 0.00 0.00 +0.150 HD ATOM 84 C LIG 1 -11.626 1.730 1.167 0.00 0.00 +0.230 C ATOM 85 O LIG 1 -11.924 1.773 -0.027 0.00 0.00 -0.274 OA BRANCH 84 86 ATOM 86 C LIG 1 -12.438 0.922 2.203 0.00 0.00 +0.137 C ATOM 87 C LIG 1 -11.804 -0.459 2.355 0.00 0.00 +0.034 C BRANCH 86 88 ATOM 88 N LIG 1 -13.838 0.758 1.756 0.00 0.00 -0.309 NA ATOM 89 H LIG 1 -13.818 0.538 0.755 0.00 0.00 +0.122 HD ATOM 90 C LIG 1 -14.607 1.986 1.936 0.00 0.00 +0.101 C ENDBRANCH 86 88 ENDBRANCH 84 86 ENDBRANCH 77 82 ENDBRANCH 52 77 BRANCH 30 91 ATOM 91 C LIG 1 -6.920 -3.022 -0.781 0.00 0.00 +0.067 C BRANCH 91 92 ATOM 92 C LIG 1 -7.795 -4.238 -0.592 0.00 0.00 -0.045 A ATOM 93 C LIG 1 -7.403 -5.466 -1.147 0.00 0.00 +0.012 A ATOM 94 C LIG 1 -8.169 -6.630 -0.969 0.00 0.00 -0.018 A ATOM 95 C LIG 1 -9.379 -6.556 -0.247 0.00 0.00 -0.018 A ATOM 96 C LIG 1 -10.140 -7.721 -0.058 0.00 0.00 +0.008 A ATOM 97 C LIG 1 -9.709 -8.945 -0.571 0.00 0.00 +0.001 A ATOM 98 C LIG 1 -8.516 -9.018 -1.282 0.00 0.00 +0.001 A ATOM 99 C LIG 1 -9.791 -5.317 0.267 0.00 0.00 +0.009 A ATOM 100 C LIG 1 -7.751 -7.868 -1.485 0.00 0.00 +0.008 A ATOM 101 C LIG 1 -9.011 -4.171 0.094 0.00 0.00 +0.004 A ENDBRANCH 91 92 ENDBRANCH 30 91 BRANCH 9 102 ATOM 102 C LIG 1 6.729 4.926 -0.297 0.00 0.00 +0.048 C BRANCH 102 103 ATOM 103 C LIG 1 7.176 6.256 0.270 0.00 0.00 -0.046 A ATOM 104 C LIG 1 7.484 7.281 -0.644 0.00 0.00 +0.012 A ATOM 105 C LIG 1 7.889 8.557 -0.219 0.00 0.00 -0.018 A ATOM 106 C LIG 1 8.008 8.814 1.163 0.00 0.00 -0.018 A ATOM 107 C LIG 1 8.405 10.091 1.593 0.00 0.00 +0.008 A ATOM 108 C LIG 1 8.681 11.103 0.672 0.00 0.00 +0.001 A ATOM 109 C LIG 1 8.581 10.844 -0.691 0.00 0.00 +0.001 A ATOM 110 C LIG 1 7.735 7.783 2.074 0.00 0.00 +0.009 A ATOM 111 C LIG 1 8.186 9.581 -1.135 0.00 0.00 +0.008 A ATOM 112 C LIG 1 7.330 6.518 1.633 0.00 0.00 +0.004 A ENDBRANCH 102 103 ENDBRANCH 9 102 BRANCH 1 113 ATOM 113 C LIG 1 9.876 -2.058 1.294 0.00 0.00 +0.164 C BRANCH 113 115 ATOM 114 C LIG 1 10.311 -4.411 0.561 0.00 0.00 +0.230 C ATOM 115 N LIG 1 9.910 -3.510 1.526 0.00 0.00 -0.302 N ATOM 116 H LIG 1 9.952 -3.800 2.493 0.00 0.00 +0.150 HD ATOM 117 O LIG 1 10.447 -4.090 -0.617 0.00 0.00 -0.274 OA BRANCH 114 118 ATOM 118 C LIG 1 10.399 -5.890 1.031 0.00 0.00 +0.137 C ATOM 119 C LIG 1 11.232 -6.085 2.296 0.00 0.00 +0.034 C BRANCH 118 121 ATOM 120 C LIG 1 12.263 -6.706 -0.367 0.00 0.00 +0.101 C ATOM 121 N LIG 1 10.830 -6.757 -0.095 0.00 0.00 -0.309 NA ATOM 122 H LIG 1 10.353 -6.407 -0.932 0.00 0.00 +0.122 HD ENDBRANCH 118 121 ENDBRANCH 114 118 ENDBRANCH 113 115 BRANCH 113 123 ATOM 123 C LIG 1 11.268 -1.355 1.485 0.00 0.00 -0.011 C ATOM 124 C LIG 1 11.080 0.179 1.569 0.00 0.00 +0.013 C ATOM 125 C LIG 1 11.895 -1.797 2.827 0.00 0.00 +0.013 C ATOM 126 C LIG 1 12.276 -1.674 0.368 0.00 0.00 +0.013 C ENDBRANCH 113 123 ENDBRANCH 1 113 TORSDOF 17