REMARK Name = BDB057569 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.518 -1.656 3.091 0.00 0.00 +0.068 C ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 0.529 -0.438 -0.528 0.00 0.00 +0.121 A ATOM 3 C LIG 1 0.841 0.166 0.688 0.00 0.00 +0.046 A ATOM 4 C LIG 1 0.190 -0.231 1.863 0.00 0.00 +0.007 A ATOM 5 C LIG 1 -0.790 -1.230 1.835 0.00 0.00 -0.045 A ATOM 6 C LIG 1 -1.089 -1.841 0.611 0.00 0.00 +0.007 A ATOM 7 C LIG 1 -0.430 -1.450 -0.557 0.00 0.00 +0.046 A BRANCH 2 8 ATOM 8 O LIG 1 1.072 -0.131 -1.744 0.00 0.00 -0.490 OA BRANCH 8 9 ATOM 9 C LIG 1 2.034 0.930 -1.776 0.00 0.00 +0.248 C BRANCH 9 10 ATOM 10 C LIG 1 2.494 1.155 -3.225 0.00 0.00 +0.150 C BRANCH 10 12 ATOM 11 C LIG 1 2.776 -1.162 -4.113 0.00 0.00 +0.134 C ATOM 12 N LIG 1 3.385 0.099 -3.717 0.00 0.00 -0.285 N BRANCH 12 13 ATOM 13 C LIG 1 4.668 0.043 -3.285 0.00 0.00 +0.291 A ATOM 14 O LIG 1 5.174 1.158 -2.663 0.00 0.00 -0.424 OA ATOM 15 C LIG 1 6.453 0.812 -2.346 0.00 0.00 +0.157 A ATOM 16 C LIG 1 6.661 -0.482 -2.787 0.00 0.00 +0.111 A ATOM 17 C LIG 1 7.912 -1.077 -2.578 0.00 0.00 +0.031 A ATOM 18 C LIG 1 8.902 -0.324 -1.926 0.00 0.00 +0.002 A ATOM 19 C LIG 1 8.649 0.986 -1.495 0.00 0.00 +0.004 A ATOM 20 C LIG 1 7.404 1.593 -1.698 0.00 0.00 +0.048 A ATOM 21 N LIG 1 5.521 -0.958 -3.379 0.00 0.00 -0.195 NA ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 2 8 ENDBRANCH 1 5 BRANCH 1 22 ATOM 22 CA LIG 1 -2.534 -0.651 3.671 0.00 0.00 +0.184 C BRANCH 22 23 ATOM 23 C LIG 1 -1.807 0.490 4.410 0.00 0.00 +0.326 C ATOM 24 O LIG 1 -1.803 1.656 4.034 0.00 0.00 -0.249 OA BRANCH 23 25 ATOM 25 OXT LIG 1 -1.176 0.109 5.547 0.00 0.00 -0.479 OA ATOM 26 HXT LIG 1 -1.286 -0.827 5.798 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 22 23 BRANCH 22 27 ATOM 27 N LIG 1 -3.407 -0.084 2.624 0.00 0.00 -0.331 N ATOM 28 H LIG 1 -3.300 0.935 2.576 0.00 0.00 +0.147 HD BRANCH 27 29 ATOM 29 C LIG 1 -4.674 -0.569 2.314 0.00 0.00 +0.039 A ATOM 30 C LIG 1 -5.607 0.202 1.582 0.00 0.00 +0.043 A ATOM 31 C LIG 1 -6.880 -0.296 1.254 0.00 0.00 +0.013 A ATOM 32 C LIG 1 -7.230 -1.597 1.596 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -6.311 -2.396 2.264 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -5.052 -1.889 2.610 0.00 0.00 +0.023 A BRANCH 30 35 ATOM 35 C LIG 1 -5.341 1.599 1.169 0.00 0.00 +0.195 C ATOM 36 O LIG 1 -6.063 2.482 1.629 0.00 0.00 -0.287 OA BRANCH 35 37 ATOM 37 C LIG 1 -4.277 1.877 0.201 0.00 0.00 +0.029 A ATOM 38 C LIG 1 -3.901 3.173 -0.114 0.00 0.00 +0.057 A ATOM 39 S LIG 1 -2.644 3.248 -1.271 0.00 0.00 -0.104 S ATOM 40 C LIG 1 -2.579 1.547 -1.384 0.00 0.00 +0.046 A ATOM 41 C LIG 1 -3.499 0.938 -0.558 0.00 0.00 +0.019 A ENDBRANCH 35 37 ENDBRANCH 30 35 ENDBRANCH 27 29 ENDBRANCH 22 27 ENDBRANCH 1 22 TORSDOF 13