REMARK Name = BDB055210 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.706 -0.938 -0.707 0.00 0.00 -0.298 N ATOM 2 H LIG 1 -1.509 -1.876 -0.345 0.00 0.00 +0.150 HD ATOM 3 C LIG 1 -0.748 0.034 -0.514 0.00 0.00 +0.264 C ATOM 4 O LIG 1 -0.896 1.224 -0.782 0.00 0.00 -0.268 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 0.541 -0.445 0.064 0.00 0.00 +0.143 A ATOM 6 N LIG 1 0.519 -1.592 0.798 0.00 0.00 -0.247 NA ATOM 7 C LIG 1 1.703 -1.921 1.388 0.00 0.00 +0.144 A ATOM 8 C LIG 1 2.858 -1.177 1.202 0.00 0.00 +0.143 A ATOM 9 N LIG 1 2.891 -0.053 0.420 0.00 0.00 -0.247 NA ATOM 10 C LIG 1 1.697 0.307 -0.118 0.00 0.00 +0.144 A BRANCH 8 11 ATOM 11 C LIG 1 4.110 -1.537 1.928 0.00 0.00 +0.264 C ATOM 12 N LIG 1 5.198 -0.771 1.600 0.00 0.00 -0.308 N ATOM 13 H LIG 1 5.027 0.028 0.991 0.00 0.00 +0.149 HD ATOM 14 O LIG 1 4.125 -2.416 2.784 0.00 0.00 -0.268 OA BRANCH 12 15 ATOM 15 C LIG 1 6.462 -0.898 2.302 0.00 0.00 +0.132 C BRANCH 15 16 ATOM 16 C LIG 1 7.509 0.088 1.774 0.00 0.00 +0.178 C BRANCH 16 17 ATOM 17 O LIG 1 7.099 1.424 2.104 0.00 0.00 -0.376 OA BRANCH 17 18 ATOM 18 C LIG 1 7.861 2.413 1.409 0.00 0.00 +0.188 C BRANCH 18 19 ATOM 19 C LIG 1 7.174 2.800 0.091 0.00 0.00 +0.188 C BRANCH 19 20 ATOM 20 O LIG 1 7.995 3.674 -0.681 0.00 0.00 -0.374 OA BRANCH 20 21 ATOM 21 C LIG 1 8.898 2.955 -1.541 0.00 0.00 +0.201 C BRANCH 21 22 ATOM 22 C LIG 1 9.924 3.926 -2.138 0.00 0.00 +0.257 C BRANCH 22 23 ATOM 23 O LIG 1 10.689 4.584 -1.126 0.00 0.00 -0.490 OA BRANCH 23 24 ATOM 24 C LIG 1 11.664 3.894 -0.460 0.00 0.00 +0.122 A ATOM 25 C LIG 1 12.088 4.507 0.722 0.00 0.00 +0.054 A ATOM 26 C LIG 1 13.099 3.943 1.513 0.00 0.00 -0.013 A ATOM 27 C LIG 1 13.718 2.748 1.079 0.00 0.00 +0.007 A ATOM 28 C LIG 1 14.748 2.195 1.845 0.00 0.00 +0.048 A ATOM 29 C LIG 1 15.429 0.958 1.401 0.00 0.00 +0.262 A ATOM 30 N LIG 1 15.011 0.407 0.187 0.00 0.00 -0.263 N ATOM 31 C LIG 1 13.951 0.902 -0.576 0.00 0.00 +0.263 A ATOM 32 O LIG 1 13.554 0.375 -1.611 0.00 0.00 -0.267 OA ATOM 33 O LIG 1 16.310 0.470 2.104 0.00 0.00 -0.267 OA ATOM 34 C LIG 1 15.166 2.804 3.037 0.00 0.00 +0.014 A ATOM 35 C LIG 1 14.538 3.961 3.482 0.00 0.00 +0.001 A ATOM 36 C LIG 1 13.294 2.145 -0.105 0.00 0.00 +0.051 A ATOM 37 C LIG 1 13.513 4.529 2.723 0.00 0.00 +0.009 A ATOM 38 C LIG 1 12.264 2.709 -0.875 0.00 0.00 +0.059 A BRANCH 30 39 ATOM 39 C LIG 1 15.636 -0.842 -0.266 0.00 0.00 +0.180 C ATOM 40 C LIG 1 15.224 -2.003 0.645 0.00 0.00 +0.242 C ATOM 41 O LIG 1 14.278 -1.962 1.431 0.00 0.00 -0.273 OA ATOM 42 N LIG 1 15.950 -3.162 0.499 0.00 0.00 -0.255 N ATOM 43 H LIG 1 15.706 -3.887 1.163 0.00 0.00 +0.158 HD ATOM 44 C LIG 1 17.226 -3.250 0.004 0.00 0.00 +0.219 C ATOM 45 O LIG 1 17.947 -4.205 0.273 0.00 0.00 -0.275 OA ATOM 46 C LIG 1 17.660 -2.142 -0.924 0.00 0.00 +0.099 C ATOM 47 C LIG 1 17.155 -0.791 -0.433 0.00 0.00 +0.044 C ENDBRANCH 30 39 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 8 11 ENDBRANCH 3 5 BRANCH 1 48 ATOM 48 C LIG 1 -3.080 -0.640 -1.098 0.00 0.00 +0.162 C BRANCH 48 49 ATOM 49 C LIG 1 -3.322 -0.675 -2.631 0.00 0.00 +0.018 C ATOM 50 C LIG 1 -2.887 -1.994 -3.302 0.00 0.00 +0.006 C ATOM 51 C LIG 1 -1.760 -1.807 -4.310 0.00 0.00 +0.000 C ATOM 52 C LIG 1 -2.120 -0.776 -5.384 0.00 0.00 +0.000 C ATOM 53 C LIG 1 -2.874 0.445 -4.851 0.00 0.00 +0.000 C ATOM 54 C LIG 1 -2.744 0.566 -3.339 0.00 0.00 +0.006 C ENDBRANCH 48 49 BRANCH 48 57 ATOM 55 N LIG 1 -5.296 -1.240 -0.226 0.00 0.00 -0.302 N ATOM 56 H LIG 1 -5.572 -0.313 -0.548 0.00 0.00 +0.150 HD ATOM 57 C LIG 1 -4.005 -1.664 -0.403 0.00 0.00 +0.234 C ATOM 58 O LIG 1 -3.621 -2.778 -0.060 0.00 0.00 -0.274 OA BRANCH 55 59 ATOM 59 C LIG 1 -6.372 -2.100 0.273 0.00 0.00 +0.164 C BRANCH 59 62 ATOM 60 C LIG 1 -9.796 -2.301 -1.572 0.00 0.00 +0.165 C ATOM 61 N LIG 1 -8.539 -2.674 -0.906 0.00 0.00 -0.288 N ATOM 62 C LIG 1 -7.598 -1.715 -0.596 0.00 0.00 +0.237 C ATOM 63 O LIG 1 -7.758 -0.545 -0.962 0.00 0.00 -0.274 OA ATOM 64 C LIG 1 -8.368 -4.115 -0.863 0.00 0.00 +0.112 C ATOM 65 C LIG 1 -9.222 -4.635 -2.009 0.00 0.00 +0.012 C ATOM 66 C LIG 1 -8.501 -4.673 -3.365 0.00 0.00 +0.005 C ATOM 67 C LIG 1 -9.242 -3.704 -4.273 0.00 0.00 +0.001 C ATOM 68 C LIG 1 -10.622 -3.570 -3.651 0.00 0.00 +0.006 C ATOM 69 C LIG 1 -10.361 -3.615 -2.152 0.00 0.00 +0.023 C BRANCH 60 72 ATOM 70 N LIG 1 -10.434 -0.343 -0.244 0.00 0.00 -0.304 N ATOM 71 H LIG 1 -9.520 0.022 -0.542 0.00 0.00 +0.149 HD ATOM 72 C LIG 1 -10.756 -1.650 -0.549 0.00 0.00 +0.234 C ATOM 73 O LIG 1 -11.697 -2.235 -0.021 0.00 0.00 -0.274 OA BRANCH 70 74 ATOM 74 C LIG 1 -11.211 0.450 0.705 0.00 0.00 +0.149 C BRANCH 74 75 ATOM 75 C LIG 1 -10.856 1.899 0.413 0.00 0.00 +0.237 C ATOM 76 O LIG 1 -9.745 2.277 0.027 0.00 0.00 -0.285 OA BRANCH 75 77 ATOM 77 C LIG 1 -11.930 2.955 0.643 0.00 0.00 +0.282 C ATOM 78 N LIG 1 -11.447 4.235 0.451 0.00 0.00 -0.306 N ATOM 79 H LIG 1 -10.477 4.316 0.149 0.00 0.00 +0.149 HD ATOM 80 O LIG 1 -13.069 2.635 0.931 0.00 0.00 -0.267 OA BRANCH 78 81 ATOM 81 C LIG 1 -12.275 5.397 0.490 0.00 0.00 +0.073 C ATOM 82 C LIG 1 -11.941 6.601 -0.352 0.00 0.00 +0.024 C ATOM 83 C LIG 1 -11.791 6.665 1.139 0.00 0.00 +0.024 C ENDBRANCH 78 81 ENDBRANCH 75 77 ENDBRANCH 74 75 BRANCH 74 84 ATOM 84 C LIG 1 -10.857 0.072 2.154 0.00 0.00 +0.030 C BRANCH 84 86 ATOM 85 C LIG 1 -11.657 -0.135 4.546 0.00 0.00 +0.004 C ATOM 86 C LIG 1 -12.017 0.307 3.137 0.00 0.00 -0.001 C ENDBRANCH 84 86 ENDBRANCH 74 84 ENDBRANCH 70 74 ENDBRANCH 60 72 ENDBRANCH 59 62 BRANCH 59 87 ATOM 87 C LIG 1 -6.630 -1.922 1.809 0.00 0.00 -0.011 C ATOM 88 C LIG 1 -5.384 -2.354 2.607 0.00 0.00 +0.013 C ATOM 89 C LIG 1 -6.948 -0.456 2.182 0.00 0.00 +0.013 C ATOM 90 C LIG 1 -7.794 -2.813 2.287 0.00 0.00 +0.013 C ENDBRANCH 59 87 ENDBRANCH 55 59 ENDBRANCH 48 57 ENDBRANCH 1 48 TORSDOF 26