REMARK Name = BDB049504 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 -1.692 -0.812 3.247 0.00 0.00 +0.186 C ENDROOT BRANCH 1 4 ATOM 2 O LIG 1 -4.464 -0.429 2.917 0.00 0.00 -0.276 OA ATOM 3 C LIG 1 -3.698 0.078 2.103 0.00 0.00 +0.215 C ATOM 4 N LIG 1 -2.336 -0.112 2.132 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -1.764 0.585 1.667 0.00 0.00 +0.150 HD BRANCH 3 6 ATOM 6 C LIG 1 -4.168 0.986 0.985 0.00 0.00 +0.108 C BRANCH 6 7 ATOM 7 C LIG 1 -5.345 0.351 0.216 0.00 0.00 +0.058 C BRANCH 7 8 ATOM 8 C LIG 1 -4.862 -0.875 -0.567 0.00 0.00 -0.040 A ATOM 9 C LIG 1 -4.128 -0.749 -1.757 0.00 0.00 +0.004 A ATOM 10 C LIG 1 -3.675 -1.883 -2.438 0.00 0.00 +0.000 A ATOM 11 C LIG 1 -3.943 -3.155 -1.935 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -4.665 -3.296 -0.752 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -5.123 -2.164 -0.072 0.00 0.00 +0.004 A ENDBRANCH 7 8 BRANCH 7 14 ATOM 14 C LIG 1 -6.125 1.329 -0.667 0.00 0.00 -0.040 A ATOM 15 C LIG 1 -7.447 1.006 -1.027 0.00 0.00 +0.004 A ATOM 16 C LIG 1 -8.198 1.852 -1.846 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -7.636 3.033 -2.326 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -6.328 3.369 -1.984 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -5.576 2.524 -1.162 0.00 0.00 +0.004 A ENDBRANCH 7 14 ENDBRANCH 6 7 ENDBRANCH 3 6 ENDBRANCH 1 4 BRANCH 1 20 ATOM 20 C LIG 1 -1.311 0.205 4.323 0.00 0.00 +0.326 C ATOM 21 O LIG 1 -1.284 1.422 4.207 0.00 0.00 -0.249 OA BRANCH 20 22 ATOM 22 OXT LIG 1 -0.970 -0.368 5.497 0.00 0.00 -0.479 OA ATOM 23 HXT LIG 1 -0.807 0.395 6.092 0.00 0.00 +0.295 HD ENDBRANCH 20 22 ENDBRANCH 1 20 BRANCH 1 24 ATOM 24 C LIG 1 -0.477 -1.637 2.793 0.00 0.00 +0.069 C BRANCH 24 25 ATOM 25 C LIG 1 0.560 -0.862 2.009 0.00 0.00 -0.045 A ATOM 26 C LIG 1 0.491 -0.804 0.612 0.00 0.00 +0.007 A ATOM 27 C LIG 1 1.428 -0.059 -0.109 0.00 0.00 +0.046 A ATOM 28 C LIG 1 2.446 0.636 0.547 0.00 0.00 +0.121 A ATOM 29 C LIG 1 2.523 0.573 1.937 0.00 0.00 +0.046 A ATOM 30 C LIG 1 1.587 -0.172 2.663 0.00 0.00 +0.007 A BRANCH 28 31 ATOM 31 O LIG 1 3.286 1.322 -0.285 0.00 0.00 -0.492 OA BRANCH 31 32 ATOM 32 C LIG 1 4.361 2.072 0.278 0.00 0.00 +0.230 C BRANCH 32 33 ATOM 33 C LIG 1 5.589 1.202 0.531 0.00 0.00 +0.060 C BRANCH 33 34 ATOM 34 C LIG 1 6.110 0.570 -0.761 0.00 0.00 +0.106 C BRANCH 34 35 ATOM 35 N LIG 1 7.306 -0.215 -0.451 0.00 0.00 -0.329 N ATOM 36 H LIG 1 7.098 -0.970 0.197 0.00 0.00 +0.147 HD BRANCH 35 37 ATOM 37 C LIG 1 7.938 -0.772 -1.579 0.00 0.00 +0.119 A ATOM 38 N LIG 1 7.499 -0.496 -2.822 0.00 0.00 -0.241 NA ATOM 39 C LIG 1 8.162 -1.043 -3.865 0.00 0.00 +0.113 A ATOM 40 C LIG 1 9.267 -1.863 -3.735 0.00 0.00 +0.020 A ATOM 41 C LIG 1 9.723 -2.135 -2.454 0.00 0.00 +0.005 A ATOM 42 C LIG 1 9.053 -1.581 -1.366 0.00 0.00 +0.043 A ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 15