REMARK Name = BDB057514 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 -2.082 1.230 -0.439 0.00 0.00 +0.184 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -3.258 1.908 0.168 0.00 0.00 -0.331 N ATOM 3 H LIG 1 -3.349 1.671 1.168 0.00 0.00 +0.147 HD BRANCH 2 5 ATOM 4 C LIG 1 -5.587 1.077 0.202 0.00 0.00 +0.043 A ATOM 5 C LIG 1 -4.500 1.685 -0.468 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -4.674 2.070 -1.806 0.00 0.00 +0.023 A ATOM 7 C LIG 1 -5.891 1.872 -2.462 0.00 0.00 +0.002 A ATOM 8 C LIG 1 -6.962 1.292 -1.788 0.00 0.00 +0.001 A ATOM 9 C LIG 1 -6.815 0.900 -0.458 0.00 0.00 +0.013 A BRANCH 4 11 ATOM 10 O LIG 1 -4.736 1.266 2.396 0.00 0.00 -0.287 OA ATOM 11 C LIG 1 -5.443 0.628 1.618 0.00 0.00 +0.195 C BRANCH 11 12 ATOM 12 C LIG 1 -6.127 -0.591 2.113 0.00 0.00 +0.022 A ATOM 13 C LIG 1 -6.202 -1.752 1.334 0.00 0.00 +0.012 A ATOM 14 C LIG 1 -6.847 -2.884 1.835 0.00 0.00 +0.001 A ATOM 15 C LIG 1 -7.405 -2.861 3.114 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -7.311 -1.713 3.900 0.00 0.00 +0.001 A ATOM 17 C LIG 1 -6.667 -0.579 3.404 0.00 0.00 +0.012 A ENDBRANCH 11 12 ENDBRANCH 4 11 ENDBRANCH 2 5 ENDBRANCH 1 2 BRANCH 1 18 ATOM 18 C LIG 1 -2.274 -0.291 -0.494 0.00 0.00 +0.326 C ATOM 19 O LIG 1 -2.646 -1.022 0.412 0.00 0.00 -0.249 OA BRANCH 18 20 ATOM 20 OXT LIG 1 -1.985 -0.816 -1.705 0.00 0.00 -0.479 OA ATOM 21 HXT LIG 1 -2.133 -1.777 -1.590 0.00 0.00 +0.295 HD ENDBRANCH 18 20 ENDBRANCH 1 18 BRANCH 1 22 ATOM 22 C LIG 1 -0.842 1.550 0.415 0.00 0.00 +0.068 C BRANCH 22 23 ATOM 23 C LIG 1 0.456 1.075 -0.195 0.00 0.00 -0.045 A ATOM 24 C LIG 1 1.031 1.764 -1.268 0.00 0.00 +0.007 A ATOM 25 C LIG 1 2.223 1.310 -1.838 0.00 0.00 +0.046 A ATOM 26 C LIG 1 2.858 0.167 -1.349 0.00 0.00 +0.121 A ATOM 27 C LIG 1 2.289 -0.523 -0.280 0.00 0.00 +0.046 A ATOM 28 C LIG 1 1.095 -0.072 0.293 0.00 0.00 +0.007 A BRANCH 26 29 ATOM 29 O LIG 1 4.014 -0.166 -2.000 0.00 0.00 -0.489 OA BRANCH 29 30 ATOM 30 C LIG 1 4.742 -1.293 -1.504 0.00 0.00 +0.270 C BRANCH 30 31 ATOM 31 C LIG 1 6.003 -1.473 -2.353 0.00 0.00 +0.270 C BRANCH 31 32 ATOM 32 O LIG 1 6.953 -0.428 -2.122 0.00 0.00 -0.489 OA BRANCH 32 33 ATOM 33 C LIG 1 7.813 -0.529 -1.066 0.00 0.00 +0.121 A ATOM 34 C LIG 1 8.677 0.560 -0.922 0.00 0.00 +0.047 A ATOM 35 C LIG 1 9.613 0.601 0.115 0.00 0.00 +0.019 A ATOM 36 C LIG 1 9.693 -0.453 1.027 0.00 0.00 +0.024 A ATOM 37 C LIG 1 8.833 -1.546 0.881 0.00 0.00 +0.019 A ATOM 38 C LIG 1 7.895 -1.584 -0.159 0.00 0.00 +0.047 A BRANCH 36 39 ATOM 39 S LIG 1 10.897 -0.409 2.339 0.00 0.00 -0.019 S ATOM 40 CL LIG 1 9.640 0.014 3.881 0.00 0.00 -0.038 Cl ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 26 29 ENDBRANCH 22 23 ENDBRANCH 1 22 TORSDOF 14