REMARK Name = BDB049952 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 -0.476 0.931 -1.260 0.00 0.00 +0.187 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -2.827 0.267 -1.047 0.00 0.00 +0.231 C ATOM 3 N LIG 1 -1.866 1.256 -0.923 0.00 0.00 -0.301 N ATOM 4 H LIG 1 -1.966 1.883 -0.131 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -2.616 -0.777 -1.658 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 CA LIG 1 -4.172 0.607 -0.356 0.00 0.00 +0.141 C BRANCH 6 7 ATOM 7 N LIG 1 -5.140 0.971 -1.412 0.00 0.00 -0.306 NA ATOM 8 H LIG 1 -4.676 1.563 -2.103 0.00 0.00 +0.123 HD BRANCH 7 9 ATOM 9 C ACE A 0 -6.310 1.675 -0.885 0.00 0.00 +0.081 C BRANCH 9 11 ATOM 10 C LIG 1 -8.454 2.827 -1.542 0.00 0.00 +0.005 C ATOM 11 C LIG 1 -7.217 2.097 -2.043 0.00 0.00 +0.012 C ENDBRANCH 9 11 ENDBRANCH 7 9 ENDBRANCH 6 7 BRANCH 6 12 ATOM 12 CB LIG 1 -4.638 -0.610 0.466 0.00 0.00 +0.039 C BRANCH 12 13 ATOM 13 CG LIG 1 -3.667 -0.990 1.590 0.00 0.00 +0.122 C BRANCH 13 14 ATOM 14 CD LIG 1 -3.527 0.133 2.586 0.00 0.00 +0.305 C ATOM 15 OE1 LIG 1 -4.465 0.581 3.230 0.00 0.00 -0.251 OA BRANCH 14 16 ATOM 16 OE2 LIG 1 -2.289 0.656 2.675 0.00 0.00 -0.481 OA ATOM 17 HE2 LIG 1 -1.590 0.238 2.109 0.00 0.00 +0.295 HD ENDBRANCH 14 16 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 6 12 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 18 ATOM 18 C LIG 1 0.139 0.166 -0.062 0.00 0.00 +0.236 C ATOM 19 N LIG 1 1.366 -0.402 -0.299 0.00 0.00 -0.303 N ATOM 20 H LIG 1 1.818 -0.319 -1.206 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 -0.437 0.053 1.025 0.00 0.00 -0.274 OA BRANCH 19 22 ATOM 22 CA LIG 1 2.110 -1.139 0.716 0.00 0.00 +0.156 C ATOM 23 CB LIG 1 1.572 -2.557 0.872 0.00 0.00 +0.038 C BRANCH 22 24 ATOM 24 C LIG 1 3.586 -1.163 0.275 0.00 0.00 +0.234 C ATOM 25 N LIG 1 4.477 -1.576 1.242 0.00 0.00 -0.301 N ATOM 26 H LIG 1 4.103 -2.111 2.018 0.00 0.00 +0.150 HD ATOM 27 O LIG 1 3.930 -0.838 -0.862 0.00 0.00 -0.274 OA BRANCH 25 28 ATOM 28 CA LIG 1 5.880 -1.848 0.901 0.00 0.00 +0.184 C BRANCH 28 29 ATOM 29 CB LIG 1 6.799 -1.597 2.116 0.00 0.00 +0.014 C ATOM 30 CG2 LIG 1 6.670 -0.153 2.617 0.00 0.00 +0.009 C ATOM 31 CG1 LIG 1 8.270 -1.879 1.790 0.00 0.00 +0.009 C ENDBRANCH 28 29 BRANCH 28 32 ATOM 32 C LIG 1 5.923 -3.315 0.465 0.00 0.00 +0.326 C ATOM 33 O LIG 1 5.235 -4.218 0.921 0.00 0.00 -0.249 OA BRANCH 32 34 ATOM 34 OXT LIG 1 6.834 -3.565 -0.495 0.00 0.00 -0.479 OA ATOM 35 HXT LIG 1 6.734 -4.520 -0.689 0.00 0.00 +0.295 HD ENDBRANCH 32 34 ENDBRANCH 28 32 ENDBRANCH 25 28 ENDBRANCH 22 24 ENDBRANCH 19 22 ENDBRANCH 1 18 BRANCH 1 36 ATOM 36 CB LIG 1 0.336 2.202 -1.578 0.00 0.00 +0.141 C ATOM 37 CG2 LIG 1 0.047 2.716 -2.986 0.00 0.00 +0.040 C BRANCH 36 38 ATOM 38 OG1 LIG 1 0.040 3.238 -0.632 0.00 0.00 -0.390 OA ATOM 39 HG1 LIG 1 -0.751 3.713 -0.943 0.00 0.00 +0.210 HD ENDBRANCH 36 38 ENDBRANCH 1 36 TORSDOF 18