REMARK Name = BDB053646 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.777 2.356 -0.388 0.00 0.00 +0.153 A ATOM 2 C LIG 1 -1.203 1.004 -0.598 0.00 0.00 +0.107 A ATOM 3 N LIG 1 -0.454 0.221 -1.422 0.00 0.00 -0.232 N ATOM 4 C LIG 1 -1.012 -1.024 -1.496 0.00 0.00 +0.136 A ATOM 5 C LIG 1 -2.140 -1.042 -0.708 0.00 0.00 +0.054 A ATOM 6 N LIG 1 0.655 0.622 -2.050 0.00 0.00 -0.139 NA ATOM 7 C LIG 1 0.981 1.850 -1.803 0.00 0.00 +0.214 A ATOM 8 C LIG 1 -2.264 0.251 -0.135 0.00 0.00 +0.056 A ATOM 9 N LIG 1 0.303 2.739 -1.006 0.00 0.00 -0.203 NA ENDROOT BRANCH 5 10 ATOM 10 N LIG 1 -3.007 -2.091 -0.489 0.00 0.00 -0.283 N ATOM 11 H LIG 1 -3.822 -1.932 0.098 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -2.937 -3.350 -1.059 0.00 0.00 +0.231 C ATOM 13 O LIG 1 -2.079 -3.760 -1.836 0.00 0.00 -0.274 OA BRANCH 12 14 ATOM 14 C LIG 1 -4.059 -4.271 -0.557 0.00 0.00 +0.181 C BRANCH 14 15 ATOM 15 N LIG 1 -5.282 -3.500 -0.227 0.00 0.00 -0.290 NA ATOM 16 C LIG 1 -6.006 -3.069 -1.436 0.00 0.00 +0.113 C ATOM 17 C LIG 1 -7.230 -2.209 -1.058 0.00 0.00 +0.175 C ATOM 18 O LIG 1 -7.944 -2.661 0.102 0.00 0.00 -0.377 OA ATOM 19 C LIG 1 -7.688 -4.034 0.391 0.00 0.00 +0.175 C ATOM 20 C LIG 1 -6.187 -4.288 0.640 0.00 0.00 +0.113 C ENDBRANCH 14 15 ENDBRANCH 12 14 ENDBRANCH 5 10 BRANCH 1 21 ATOM 21 N LIG 1 -1.484 3.220 0.435 0.00 0.00 -0.283 N ATOM 22 H LIG 1 -2.297 2.810 0.879 0.00 0.00 +0.155 HD BRANCH 21 28 ATOM 23 C LIG 1 -1.326 7.907 2.123 0.00 0.00 +0.067 C ATOM 24 C LIG 1 -1.091 6.610 1.444 0.00 0.00 +0.062 A ATOM 25 N LIG 1 -0.053 6.467 0.611 0.00 0.00 -0.178 NA ATOM 26 N LIG 1 -0.148 5.192 0.195 0.00 0.00 -0.264 N ATOM 27 H LIG 1 0.537 4.823 -0.457 0.00 0.00 +0.190 HD ATOM 28 C LIG 1 -1.213 4.516 0.730 0.00 0.00 +0.120 A ATOM 29 C LIG 1 -1.848 5.418 1.550 0.00 0.00 +0.068 A ENDBRANCH 21 28 ENDBRANCH 1 21 BRANCH 7 30 ATOM 30 S LIG 1 2.438 2.479 -2.566 0.00 0.00 -0.048 S BRANCH 30 31 ATOM 31 C LIG 1 3.661 1.568 -1.647 0.00 0.00 +0.016 A ATOM 32 C LIG 1 4.269 2.139 -0.527 0.00 0.00 +0.017 A ATOM 33 C LIG 1 5.228 1.425 0.203 0.00 0.00 +0.024 A ATOM 34 C LIG 1 5.593 0.134 -0.181 0.00 0.00 +0.033 A ATOM 35 C LIG 1 4.988 -0.431 -1.311 0.00 0.00 +0.024 A ATOM 36 C LIG 1 4.030 0.281 -2.040 0.00 0.00 +0.017 A BRANCH 34 37 ATOM 37 N LIG 1 6.545 -0.654 0.499 0.00 0.00 -0.285 N ATOM 38 H LIG 1 6.720 -1.566 0.104 0.00 0.00 +0.155 HD ATOM 39 C LIG 1 7.252 -0.328 1.637 0.00 0.00 +0.220 C ATOM 40 O LIG 1 7.177 0.714 2.273 0.00 0.00 -0.275 OA BRANCH 39 41 ATOM 41 C LIG 1 8.204 -1.374 2.131 0.00 0.00 +0.075 C ATOM 42 C LIG 1 9.001 -2.258 1.200 0.00 0.00 +0.013 C ATOM 43 C LIG 1 7.912 -2.854 2.046 0.00 0.00 +0.013 C ENDBRANCH 39 41 ENDBRANCH 34 37 ENDBRANCH 30 31 ENDBRANCH 7 30 TORSDOF 9