REMARK Name = BDB044744 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.933 -1.337 2.795 0.00 0.00 -0.045 A ATOM 2 C LIG 1 -2.416 -0.123 3.264 0.00 0.00 +0.007 A ATOM 3 C LIG 1 -1.536 0.616 2.470 0.00 0.00 +0.046 A ATOM 4 C LIG 1 -1.156 0.161 1.204 0.00 0.00 +0.121 A ATOM 5 C LIG 1 -1.691 -1.033 0.723 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -2.566 -1.781 1.519 0.00 0.00 +0.007 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 -3.877 -2.152 3.649 0.00 0.00 +0.068 C BRANCH 7 8 ATOM 8 CA LIG 1 -5.356 -1.959 3.267 0.00 0.00 +0.184 C BRANCH 8 9 ATOM 9 N LIG 1 -5.754 -2.915 2.220 0.00 0.00 -0.335 N ATOM 10 H LIG 1 -6.092 -3.803 2.607 0.00 0.00 +0.147 HD BRANCH 9 12 ATOM 11 C LIG 1 -6.856 -3.828 0.237 0.00 0.00 +0.060 C ATOM 12 C LIG 1 -6.133 -2.672 0.905 0.00 0.00 +0.005 C ATOM 13 C LIG 1 -5.906 -1.513 0.252 0.00 0.00 +0.069 C BRANCH 13 14 ATOM 14 C LIG 1 -6.259 -1.252 -1.176 0.00 0.00 +0.187 C ATOM 15 O LIG 1 -6.296 -2.150 -2.011 0.00 0.00 -0.287 OA BRANCH 14 16 ATOM 16 C LIG 1 -6.495 0.162 -1.597 0.00 0.00 +0.022 A ATOM 17 C LIG 1 -6.750 1.200 -0.687 0.00 0.00 +0.012 A ATOM 18 C LIG 1 -6.956 2.504 -1.147 0.00 0.00 +0.001 A ATOM 19 C LIG 1 -6.915 2.780 -2.512 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -6.675 1.753 -3.423 0.00 0.00 +0.001 A ATOM 21 C LIG 1 -6.469 0.450 -2.968 0.00 0.00 +0.012 A ENDBRANCH 14 16 ENDBRANCH 13 14 ENDBRANCH 9 12 ENDBRANCH 8 9 BRANCH 8 22 ATOM 22 C LIG 1 -6.197 -2.219 4.529 0.00 0.00 +0.326 C ATOM 23 O LIG 1 -6.541 -3.334 4.903 0.00 0.00 -0.249 OA BRANCH 22 24 ATOM 24 OXT LIG 1 -6.500 -1.103 5.237 0.00 0.00 -0.479 OA ATOM 25 HXT LIG 1 -6.197 -0.264 4.838 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 8 22 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 4 26 ATOM 26 O LIG 1 -0.269 0.971 0.555 0.00 0.00 -0.489 OA BRANCH 26 27 ATOM 27 C LIG 1 0.442 0.439 -0.565 0.00 0.00 +0.270 C BRANCH 27 28 ATOM 28 C LIG 1 1.526 -0.552 -0.141 0.00 0.00 +0.270 C BRANCH 28 29 ATOM 29 O LIG 1 2.329 -0.932 -1.263 0.00 0.00 -0.489 OA BRANCH 29 30 ATOM 30 C LIG 1 3.564 -0.355 -1.375 0.00 0.00 +0.121 A ATOM 31 C LIG 1 4.473 -1.061 -2.165 0.00 0.00 +0.046 A ATOM 32 C LIG 1 5.772 -0.582 -2.357 0.00 0.00 +0.011 A ATOM 33 C LIG 1 6.182 0.612 -1.756 0.00 0.00 -0.025 A ATOM 34 C LIG 1 5.254 1.335 -0.996 0.00 0.00 +0.011 A ATOM 35 C LIG 1 3.953 0.856 -0.807 0.00 0.00 +0.046 A BRANCH 33 36 ATOM 36 C LIG 1 7.552 1.097 -1.978 0.00 0.00 +0.008 C ATOM 37 C LIG 1 8.323 1.584 -0.992 0.00 0.00 +0.008 C BRANCH 37 38 ATOM 38 C LIG 1 9.706 2.072 -1.148 0.00 0.00 -0.025 A ATOM 39 C LIG 1 10.563 1.620 -2.160 0.00 0.00 +0.008 A ATOM 40 C LIG 1 11.881 2.082 -2.236 0.00 0.00 +0.001 A ATOM 41 C LIG 1 12.361 2.990 -1.294 0.00 0.00 +0.000 A ATOM 42 C LIG 1 11.524 3.442 -0.277 0.00 0.00 +0.001 A ATOM 43 C LIG 1 10.206 2.981 -0.202 0.00 0.00 +0.008 A ENDBRANCH 37 38 ENDBRANCH 33 36 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 4 26 TORSDOF 15