REMARK Name = BDB062882 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 -1.464 0.799 -1.664 0.00 0.00 +0.213 C ENDROOT BRANCH 1 4 ATOM 2 C LIG 1 1.922 -0.985 -1.801 0.00 0.00 -0.032 A ATOM 3 C LIG 1 0.915 -0.056 -1.504 0.00 0.00 +0.011 A ATOM 4 C LIG 1 -0.387 -0.211 -2.014 0.00 0.00 -0.016 A ATOM 5 C LIG 1 -0.670 -1.330 -2.815 0.00 0.00 +0.006 A ATOM 6 C LIG 1 0.322 -2.266 -3.103 0.00 0.00 +0.001 A ATOM 7 C LIG 1 1.610 -2.096 -2.598 0.00 0.00 +0.005 A BRANCH 2 8 ATOM 8 C LIG 1 3.324 -0.817 -1.270 0.00 0.00 +0.141 C BRANCH 8 9 ATOM 9 N LIG 1 3.603 -1.790 -0.230 0.00 0.00 -0.186 NA ATOM 10 H LIG 1 3.014 -1.841 0.596 0.00 0.00 +0.148 HD BRANCH 9 11 ATOM 11 S LIG 1 5.072 -2.562 -0.154 0.00 0.00 +0.059 S ATOM 12 O LIG 1 5.357 -3.108 -1.462 0.00 0.00 -0.153 OA ATOM 13 O LIG 1 5.035 -3.395 1.027 0.00 0.00 -0.153 OA BRANCH 11 16 ATOM 14 C LIG 1 7.232 0.299 1.718 0.00 0.00 +0.122 A ATOM 15 C LIG 1 6.342 -0.744 1.456 0.00 0.00 +0.074 A ATOM 16 C LIG 1 6.193 -1.224 0.152 0.00 0.00 +0.109 A ATOM 17 C LIG 1 6.939 -0.683 -0.896 0.00 0.00 +0.029 A ATOM 18 C LIG 1 7.823 0.362 -0.634 0.00 0.00 +0.005 A ATOM 19 C LIG 1 7.967 0.855 0.667 0.00 0.00 +0.046 A BRANCH 14 21 ATOM 20 C LIG 1 8.274 1.647 3.377 0.00 0.00 +0.277 C ATOM 21 O LIG 1 7.283 0.688 3.028 0.00 0.00 -0.495 OA ENDBRANCH 14 21 ENDBRANCH 11 16 ENDBRANCH 9 11 ENDBRANCH 8 9 ENDBRANCH 2 8 ENDBRANCH 1 4 BRANCH 1 22 ATOM 22 N LIG 1 -2.416 0.179 -0.727 0.00 0.00 -0.295 N ATOM 23 H LIG 1 -2.450 -0.835 -0.699 0.00 0.00 +0.150 HD ATOM 24 C LIG 1 -2.986 0.907 0.294 0.00 0.00 +0.246 C ATOM 25 O LIG 1 -2.901 2.121 0.388 0.00 0.00 -0.270 OA BRANCH 24 26 ATOM 26 C LIG 1 -3.752 0.115 1.271 0.00 0.00 +0.045 A ATOM 27 C LIG 1 -5.116 0.291 1.467 0.00 0.00 +0.006 A ATOM 28 C LIG 1 -6.123 1.158 0.867 0.00 0.00 -0.006 A ATOM 29 C LIG 1 -7.380 0.859 1.428 0.00 0.00 +0.030 A ATOM 30 C LIG 1 -7.190 -0.215 2.418 0.00 0.00 +0.194 C ATOM 31 O LIG 1 -8.046 -0.740 3.096 0.00 0.00 -0.287 OA ATOM 32 C LIG 1 -8.557 1.490 1.071 0.00 0.00 +0.012 A ATOM 33 C LIG 1 -8.474 2.481 0.098 0.00 0.00 +0.001 A ATOM 34 C LIG 1 -7.234 2.811 -0.477 0.00 0.00 +0.001 A ATOM 35 C LIG 1 -6.054 2.153 -0.095 0.00 0.00 +0.009 A ATOM 36 C LIG 1 -5.751 -0.543 2.408 0.00 0.00 +0.031 A ATOM 37 C LIG 1 -5.104 -1.513 3.156 0.00 0.00 +0.012 A ATOM 38 C LIG 1 -3.735 -1.666 2.955 0.00 0.00 +0.001 A ATOM 39 C LIG 1 -3.062 -0.862 2.019 0.00 0.00 +0.014 A ENDBRANCH 24 26 ENDBRANCH 1 22 BRANCH 1 40 ATOM 40 C LIG 1 -2.165 1.368 -2.922 0.00 0.00 +0.330 C ATOM 41 O LIG 1 -1.589 1.897 -3.864 0.00 0.00 -0.249 OA BRANCH 40 42 ATOM 42 OXT LIG 1 -3.516 1.215 -2.907 0.00 0.00 -0.479 OA ATOM 43 HXT LIG 1 -3.791 0.809 -2.061 0.00 0.00 +0.295 HD ENDBRANCH 40 42 ENDBRANCH 1 40 TORSDOF 10