REMARK Name = BDB044757 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.081 0.356 1.847 0.00 0.00 -0.045 A ATOM 2 C LIG 1 -2.001 -0.189 3.132 0.00 0.00 +0.007 A ATOM 3 C LIG 1 -0.943 0.152 3.977 0.00 0.00 +0.046 A ATOM 4 C LIG 1 0.050 1.044 3.561 0.00 0.00 +0.121 A ATOM 5 C LIG 1 -0.024 1.584 2.280 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -1.082 1.244 1.428 0.00 0.00 +0.007 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 -3.225 -0.001 0.931 0.00 0.00 +0.069 C BRANCH 7 8 ATOM 8 CA LIG 1 -4.558 0.648 1.321 0.00 0.00 +0.186 C BRANCH 8 11 ATOM 9 O LIG 1 -7.228 0.216 2.136 0.00 0.00 -0.271 OA ATOM 10 C LIG 1 -6.918 0.024 0.967 0.00 0.00 +0.238 C ATOM 11 N LIG 1 -5.641 0.120 0.479 0.00 0.00 -0.299 N ATOM 12 H LIG 1 -5.547 0.284 -0.516 0.00 0.00 +0.150 HD BRANCH 10 13 ATOM 13 C LIG 1 -7.967 -0.260 -0.042 0.00 0.00 +0.068 C ATOM 14 C LIG 1 -7.763 -0.994 -1.147 0.00 0.00 +0.013 C BRANCH 14 15 ATOM 15 C LIG 1 -8.817 -1.293 -2.127 0.00 0.00 -0.025 A ATOM 16 C LIG 1 -10.129 -1.601 -1.744 0.00 0.00 +0.008 A ATOM 17 C LIG 1 -11.096 -1.908 -2.705 0.00 0.00 +0.001 A ATOM 18 C LIG 1 -10.758 -1.921 -4.056 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -9.453 -1.633 -4.448 0.00 0.00 +0.001 A ATOM 20 C LIG 1 -8.486 -1.326 -3.488 0.00 0.00 +0.008 A ENDBRANCH 14 15 ENDBRANCH 10 13 ENDBRANCH 8 11 BRANCH 8 21 ATOM 21 C LIG 1 -4.498 2.153 1.075 0.00 0.00 +0.326 C ATOM 22 O LIG 1 -4.618 2.702 -0.013 0.00 0.00 -0.249 OA BRANCH 21 23 ATOM 23 OXT LIG 1 -4.275 2.876 2.188 0.00 0.00 -0.479 OA ATOM 24 HXT LIG 1 -4.273 3.808 1.887 0.00 0.00 +0.295 HD ENDBRANCH 21 23 ENDBRANCH 8 21 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 4 25 ATOM 25 O LIG 1 1.021 1.278 4.492 0.00 0.00 -0.489 OA BRANCH 25 26 ATOM 26 C LIG 1 1.982 2.313 4.263 0.00 0.00 +0.270 C BRANCH 26 27 ATOM 27 C LIG 1 3.288 1.739 3.709 0.00 0.00 +0.270 C BRANCH 27 28 ATOM 28 O LIG 1 3.168 1.562 2.296 0.00 0.00 -0.489 OA BRANCH 28 29 ATOM 29 C LIG 1 4.237 1.017 1.641 0.00 0.00 +0.121 A ATOM 30 C LIG 1 4.036 0.802 0.276 0.00 0.00 +0.046 A ATOM 31 C LIG 1 5.048 0.254 -0.518 0.00 0.00 +0.011 A ATOM 32 C LIG 1 6.286 -0.077 0.042 0.00 0.00 -0.025 A ATOM 33 C LIG 1 6.477 0.125 1.414 0.00 0.00 +0.011 A ATOM 34 C LIG 1 5.462 0.675 2.209 0.00 0.00 +0.046 A BRANCH 32 35 ATOM 35 C LIG 1 7.369 -0.683 -0.745 0.00 0.00 +0.008 C ATOM 36 C LIG 1 7.669 -0.323 -2.004 0.00 0.00 +0.008 C BRANCH 36 37 ATOM 37 C LIG 1 8.751 -0.929 -2.792 0.00 0.00 -0.025 A ATOM 38 C LIG 1 8.557 -1.131 -4.165 0.00 0.00 +0.008 A ATOM 39 C LIG 1 9.572 -1.679 -4.954 0.00 0.00 +0.001 A ATOM 40 C LIG 1 10.795 -2.020 -4.381 0.00 0.00 +0.000 A ATOM 41 C LIG 1 11.006 -1.809 -3.020 0.00 0.00 +0.001 A ATOM 42 C LIG 1 9.991 -1.261 -2.230 0.00 0.00 +0.008 A ENDBRANCH 36 37 ENDBRANCH 32 35 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 4 25 TORSDOF 14