REMARK Name = BDB045360 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.179 1.208 -2.386 0.00 0.00 +0.153 C ATOM 2 C LIG 1 -0.202 -0.078 -3.132 0.00 0.00 +0.176 C ATOM 3 C LIG 1 1.010 -0.992 -2.965 0.00 0.00 +0.195 C ATOM 4 C LIG 1 2.126 0.009 -2.678 0.00 0.00 +0.253 C ATOM 5 O LIG 1 1.525 1.067 -1.908 0.00 0.00 -0.348 OA ENDROOT BRANCH 4 6 ATOM 6 N LIG 1 3.264 -0.515 -1.957 0.00 0.00 -0.286 N ATOM 7 C LIG 1 3.271 -1.144 -0.742 0.00 0.00 +0.167 A ATOM 8 C LIG 1 4.606 -1.438 -0.503 0.00 0.00 +0.147 A ATOM 9 C LIG 1 4.904 -2.101 0.699 0.00 0.00 +0.147 A ATOM 10 N LIG 1 3.893 -2.391 1.546 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 2.638 -2.053 1.179 0.00 0.00 +0.225 A ATOM 12 N LIG 1 5.403 -0.990 -1.536 0.00 0.00 -0.231 NA ATOM 13 N LIG 1 2.227 -1.428 0.056 0.00 0.00 -0.216 NA ATOM 14 C LIG 1 4.564 -0.448 -2.393 0.00 0.00 +0.203 A BRANCH 9 15 ATOM 15 N LIG 1 6.195 -2.457 1.070 0.00 0.00 -0.341 N ATOM 16 H LIG 1 6.287 -2.566 2.071 0.00 0.00 +0.144 HD ATOM 17 H LIG 1 6.911 -1.929 0.584 0.00 0.00 +0.144 HD ENDBRANCH 9 15 ENDBRANCH 4 6 BRANCH 2 18 ATOM 18 O LIG 1 -0.352 0.194 -4.540 0.00 0.00 -0.387 OA ATOM 19 H LIG 1 -1.173 0.710 -4.650 0.00 0.00 +0.210 HD ENDBRANCH 2 18 BRANCH 3 20 ATOM 20 O LIG 1 1.248 -1.768 -4.141 0.00 0.00 -0.385 OA ATOM 21 H LIG 1 0.772 -1.302 -4.862 0.00 0.00 +0.210 HD ENDBRANCH 3 20 BRANCH 1 22 ATOM 22 C LIG 1 -0.767 1.676 -1.273 0.00 0.00 +0.053 C BRANCH 22 23 ATOM 23 C LIG 1 -0.699 0.968 0.101 0.00 0.00 +0.056 C BRANCH 23 24 ATOM 24 N LIG 1 -1.333 1.778 1.160 0.00 0.00 -0.313 NA ATOM 25 H LIG 1 -0.740 2.587 1.350 0.00 0.00 +0.122 HD BRANCH 24 26 ATOM 26 C LIG 1 -2.694 2.245 0.880 0.00 0.00 +0.081 C BRANCH 26 28 ATOM 27 C LIG 1 -2.614 4.215 2.510 0.00 0.00 +0.005 C ATOM 28 C LIG 1 -3.316 2.926 2.105 0.00 0.00 +0.012 C ENDBRANCH 26 28 ENDBRANCH 24 26 ENDBRANCH 23 24 BRANCH 23 29 ATOM 29 C LIG 1 -1.269 -0.466 0.082 0.00 0.00 +0.021 C BRANCH 29 30 ATOM 30 C LIG 1 -1.161 -1.224 1.420 0.00 0.00 +0.031 C BRANCH 30 31 ATOM 31 CA LIG 1 -2.362 -1.078 2.364 0.00 0.00 +0.161 C BRANCH 31 32 ATOM 32 N LIG 1 -2.080 -1.765 3.650 0.00 0.00 -0.318 NA ATOM 33 H1 LIG 1 -1.157 -1.492 3.982 0.00 0.00 +0.119 HD ATOM 34 H2 LIG 1 -2.049 -2.770 3.469 0.00 0.00 +0.119 HD ENDBRANCH 31 32 BRANCH 31 35 ATOM 35 C LIG 1 -3.623 -1.681 1.731 0.00 0.00 +0.322 C ATOM 36 O LIG 1 -4.481 -1.082 1.101 0.00 0.00 -0.249 OA BRANCH 35 37 ATOM 37 OXT LIG 1 -3.701 -3.026 1.869 0.00 0.00 -0.480 OA ATOM 38 HXT LIG 1 -4.558 -3.251 1.452 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 31 35 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 23 29 ENDBRANCH 22 23 ENDBRANCH 1 22 TORSDOF 15