REMARK Name = BDB003500 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.561 4.644 7.241 0.00 0.00 +0.225 A ATOM 2 N LIG 1 -3.694 3.452 6.646 0.00 0.00 -0.181 NA ATOM 3 C LIG 1 -2.586 2.705 6.554 0.00 0.00 +0.225 A ATOM 4 N LIG 1 -1.400 3.095 7.023 0.00 0.00 -0.179 NA ATOM 5 C LIG 1 -1.357 4.292 7.604 0.00 0.00 +0.241 A ATOM 6 N LIG 1 -2.417 5.079 7.767 0.00 0.00 -0.179 NA ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -2.693 1.403 6.017 0.00 0.00 -0.275 N ATOM 8 C LIG 1 -1.604 0.905 5.124 0.00 0.00 +0.115 C ATOM 9 C LIG 1 -1.815 0.090 3.799 0.00 0.00 +0.115 C ATOM 10 N LIG 1 -2.968 -0.332 3.176 0.00 0.00 -0.276 N ATOM 11 C LIG 1 -3.146 -1.245 2.142 0.00 0.00 +0.226 C ATOM 12 O LIG 1 -4.238 -1.666 1.772 0.00 0.00 -0.275 OA ATOM 13 C LIG 1 -3.971 0.214 3.946 0.00 0.00 +0.115 C ATOM 14 C LIG 1 -3.924 1.033 5.268 0.00 0.00 +0.115 C BRANCH 11 15 ATOM 15 C LIG 1 -1.965 -1.764 1.483 0.00 0.00 +0.085 C BRANCH 15 16 ATOM 16 C LIG 1 -0.787 -2.393 0.712 0.00 0.00 +0.010 C BRANCH 16 17 ATOM 17 C LIG 1 0.322 -3.086 -0.104 0.00 0.00 +0.001 C BRANCH 17 18 ATOM 18 C LIG 1 1.389 -3.833 -0.931 0.00 0.00 +0.000 C BRANCH 18 19 ATOM 19 C LIG 1 2.416 -4.641 -1.752 0.00 0.00 +0.000 C BRANCH 19 20 ATOM 20 C LIG 1 3.400 -5.516 -2.554 0.00 0.00 +0.000 C BRANCH 20 21 ATOM 21 C LIG 1 4.346 -6.444 -3.331 0.00 0.00 +0.000 C BRANCH 21 22 ATOM 22 C LIG 1 5.321 -7.355 -4.109 0.00 0.00 +0.002 C BRANCH 22 23 ATOM 23 C LIG 1 6.305 -8.250 -4.889 0.00 0.00 +0.023 C BRANCH 23 24 ATOM 24 C LIG 1 7.299 -9.123 -5.683 0.00 0.00 +0.115 C BRANCH 24 25 ATOM 25 N LIG 1 8.250 -9.905 -6.492 0.00 0.00 -0.204 NA ATOM 26 C LIG 1 8.002 -11.203 -6.668 0.00 0.00 +0.266 C ATOM 27 O LIG 1 8.652 -11.956 -7.386 0.00 0.00 -0.271 OA BRANCH 26 28 ATOM 28 C LIG 1 6.879 -11.787 -5.980 0.00 0.00 +0.215 C BRANCH 28 29 ATOM 29 N LIG 1 5.738 -12.309 -5.251 0.00 0.00 -0.230 N ATOM 30 N LIG 1 5.016 -13.403 -5.600 0.00 0.00 -0.064 NA ATOM 31 N LIG 1 4.086 -13.597 -4.668 0.00 0.00 -0.134 NA ATOM 32 C LIG 1 4.235 -12.619 -3.733 0.00 0.00 +0.091 A ATOM 33 C LIG 1 5.262 -11.784 -4.079 0.00 0.00 +0.135 A BRANCH 32 34 ATOM 34 C LIG 1 3.385 -12.542 -2.603 0.00 0.00 +0.049 C BRANCH 34 35 ATOM 35 C LIG 1 2.458 -12.461 -1.377 0.00 0.00 +0.006 C BRANCH 35 36 ATOM 36 C LIG 1 1.514 -12.392 -0.165 0.00 0.00 +0.002 C BRANCH 36 37 ATOM 37 C LIG 1 0.552 -12.319 1.034 0.00 0.00 +0.021 C BRANCH 37 38 ATOM 38 C LIG 1 -0.395 -12.240 2.246 0.00 0.00 +0.109 C ATOM 39 N LIG 1 -1.272 -12.145 3.412 0.00 0.00 -0.131 NA ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 32 34 ENDBRANCH 28 29 ENDBRANCH 26 28 ENDBRANCH 24 25 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 11 15 ENDBRANCH 3 7 BRANCH 1 44 ATOM 40 C LIG 1 -5.565 9.723 5.380 0.00 0.00 +0.226 C ATOM 41 N LIG 1 -5.351 8.474 5.948 0.00 0.00 -0.276 N ATOM 42 C LIG 1 -5.552 7.229 5.396 0.00 0.00 +0.115 C ATOM 43 C LIG 1 -5.291 5.798 5.962 0.00 0.00 +0.115 C ATOM 44 N LIG 1 -4.721 5.464 7.312 0.00 0.00 -0.275 N ATOM 45 C LIG 1 -4.535 6.838 7.893 0.00 0.00 +0.115 C ATOM 46 C LIG 1 -4.864 8.203 7.206 0.00 0.00 +0.115 C ATOM 47 O LIG 1 -5.422 10.801 5.951 0.00 0.00 -0.275 OA BRANCH 40 48 ATOM 48 C LIG 1 -5.979 9.727 3.994 0.00 0.00 +0.085 C BRANCH 48 49 ATOM 49 C LIG 1 -6.304 9.606 2.496 0.00 0.00 +0.010 C BRANCH 49 50 ATOM 50 C LIG 1 -6.473 9.336 0.989 0.00 0.00 +0.001 C BRANCH 50 51 ATOM 51 C LIG 1 -6.489 8.920 -0.491 0.00 0.00 +0.000 C BRANCH 51 52 ATOM 52 C LIG 1 -6.353 8.357 -1.921 0.00 0.00 +0.000 C BRANCH 52 53 ATOM 53 C LIG 1 -6.045 7.680 -3.275 0.00 0.00 +0.000 C BRANCH 53 54 ATOM 54 C LIG 1 -5.559 6.926 -4.527 0.00 0.00 +0.000 C BRANCH 54 55 ATOM 55 C LIG 1 -4.933 6.067 -5.637 0.00 0.00 +0.002 C BRANCH 55 56 ATOM 56 C LIG 1 -4.231 5.062 -6.572 0.00 0.00 +0.023 C BRANCH 56 57 ATOM 57 C LIG 1 -3.462 3.965 -7.336 0.00 0.00 +0.115 C BRANCH 57 59 ATOM 58 C LIG 1 -1.878 2.312 -7.013 0.00 0.00 +0.257 C ATOM 59 N LIG 1 -2.684 2.870 -7.926 0.00 0.00 -0.204 NA ATOM 60 O LIG 1 -1.929 1.140 -6.651 0.00 0.00 -0.272 OA BRANCH 58 61 ATOM 61 C LIG 1 -0.709 3.217 -6.622 0.00 0.00 +0.200 C BRANCH 61 62 ATOM 62 N LIG 1 -0.380 3.156 -5.205 0.00 0.00 -0.239 N ATOM 63 N LIG 1 -0.179 4.311 -4.524 0.00 0.00 -0.065 NA ATOM 64 N LIG 1 0.176 3.997 -3.284 0.00 0.00 -0.134 NA ATOM 65 C LIG 1 0.197 2.639 -3.190 0.00 0.00 +0.091 A ATOM 66 C LIG 1 -0.175 2.079 -4.387 0.00 0.00 +0.135 A BRANCH 65 67 ATOM 67 C LIG 1 0.545 1.990 -1.978 0.00 0.00 +0.049 C BRANCH 67 68 ATOM 68 C LIG 1 0.936 1.324 -0.642 0.00 0.00 +0.008 C BRANCH 68 69 ATOM 69 C LIG 1 1.300 0.714 0.721 0.00 0.00 +0.027 C BRANCH 69 70 ATOM 70 C LIG 1 1.619 0.148 2.116 0.00 0.00 +0.129 C BRANCH 70 71 ATOM 71 N LIG 1 1.866 -0.308 3.356 0.00 0.00 -0.234 NA ATOM 72 C LIG 1 2.790 0.268 4.056 0.00 0.00 +0.284 C ATOM 73 N LIG 1 3.648 1.341 3.554 0.00 0.00 -0.104 NA ATOM 74 N LIG 1 2.998 -0.200 5.422 0.00 0.00 -0.104 NA ENDBRANCH 70 71 ENDBRANCH 69 70 ENDBRANCH 68 69 ENDBRANCH 67 68 ENDBRANCH 65 67 ENDBRANCH 61 62 BRANCH 61 75 ATOM 75 C LIG 1 0.444 2.861 -7.561 0.00 0.00 +0.038 C ATOM 76 C LIG 1 1.581 3.981 -7.622 0.00 0.00 -0.002 C BRANCH 75 78 ATOM 77 C LIG 1 1.727 0.134 -7.142 0.00 0.00 -0.000 C ATOM 78 C LIG 1 1.040 1.522 -7.321 0.00 0.00 -0.002 C ENDBRANCH 75 78 ENDBRANCH 61 75 ENDBRANCH 58 61 ENDBRANCH 57 59 ENDBRANCH 56 57 ENDBRANCH 55 56 ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 40 48 ENDBRANCH 1 44 BRANCH 5 79 ATOM 79 N LIG 1 -0.210 4.727 8.153 0.00 0.00 -0.201 NA BRANCH 79 80 ATOM 80 C LIG 1 0.934 4.623 7.232 0.00 0.00 +0.147 C BRANCH 80 81 ATOM 81 C LIG 1 2.124 4.550 6.256 0.00 0.00 +0.166 C BRANCH 81 82 ATOM 82 O LIG 1 3.160 4.506 5.423 0.00 0.00 -0.349 OA BRANCH 82 83 ATOM 83 C LIG 1 2.682 4.572 4.182 0.00 0.00 +0.174 C BRANCH 83 84 ATOM 84 C LIG 1 2.165 4.603 2.729 0.00 0.00 +0.174 C BRANCH 84 85 ATOM 85 O LIG 1 1.726 4.602 1.475 0.00 0.00 -0.348 OA BRANCH 85 86 ATOM 86 C LIG 1 2.750 4.261 0.697 0.00 0.00 +0.174 C BRANCH 86 87 ATOM 87 C LIG 1 3.935 3.857 -0.203 0.00 0.00 +0.175 C BRANCH 87 88 ATOM 88 O LIG 1 4.963 3.524 -0.981 0.00 0.00 -0.337 OA BRANCH 88 89 ATOM 89 C LIG 1 4.562 2.527 -1.769 0.00 0.00 +0.218 C BRANCH 89 90 ATOM 90 C LIG 1 4.116 1.371 -2.689 0.00 0.00 -0.063 C ATOM 91 C LIG 1 3.763 0.478 -3.411 0.00 0.00 +0.007 C ENDBRANCH 89 90 ENDBRANCH 88 89 ENDBRANCH 87 88 ENDBRANCH 86 87 ENDBRANCH 85 86 ENDBRANCH 84 85 ENDBRANCH 83 84 ENDBRANCH 82 83 ENDBRANCH 81 82 ENDBRANCH 80 81 ENDBRANCH 79 80 ENDBRANCH 5 79 TORSDOF 52