REMARK Name = BDB000404 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.676 0.336 1.968 0.00 0.00 +0.080 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.943 1.720 2.401 0.00 0.00 -0.325 NA ATOM 3 H LIG 1 -2.534 1.714 3.236 0.00 0.00 +0.119 HD ATOM 4 H LIG 1 -2.566 2.159 1.703 0.00 0.00 +0.119 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 -2.428 -0.667 2.900 0.00 0.00 +0.132 C BRANCH 5 6 ATOM 6 O LIG 1 -2.161 -0.321 4.274 0.00 0.00 -0.390 OA ATOM 7 H LIG 1 -1.419 0.312 4.277 0.00 0.00 +0.210 HD ENDBRANCH 5 6 BRANCH 5 8 ATOM 8 C LIG 1 -3.965 -0.705 2.750 0.00 0.00 +0.046 C BRANCH 8 9 ATOM 9 C LIG 1 -4.456 -1.601 1.588 0.00 0.00 +0.080 C BRANCH 9 10 ATOM 10 C LIG 1 -4.342 -0.849 0.262 0.00 0.00 +0.217 C ATOM 11 N LIG 1 -5.236 0.174 0.081 0.00 0.00 -0.302 N ATOM 12 H LIG 1 -5.725 0.556 0.884 0.00 0.00 +0.150 HD ATOM 13 O LIG 1 -3.500 -1.154 -0.580 0.00 0.00 -0.275 OA BRANCH 11 14 ATOM 14 CA LIG 1 -5.137 1.089 -1.049 0.00 0.00 +0.184 C BRANCH 14 15 ATOM 15 C LIG 1 -4.248 2.281 -0.656 0.00 0.00 +0.233 C ATOM 16 O LIG 1 -3.966 2.580 0.502 0.00 0.00 -0.274 OA ATOM 17 N LIG 1 -3.780 3.044 -1.693 0.00 0.00 -0.328 N ATOM 18 H LIG 1 -3.631 2.624 -2.602 0.00 0.00 +0.145 HD ATOM 19 H LIG 1 -3.105 3.751 -1.422 0.00 0.00 +0.145 HD ENDBRANCH 14 15 BRANCH 14 20 ATOM 20 C LIG 1 -6.526 1.578 -1.476 0.00 0.00 +0.187 C BRANCH 20 21 ATOM 21 O LIG 1 -7.282 2.021 -0.346 0.00 0.00 -0.393 OA ATOM 22 H LIG 1 -8.140 2.336 -0.680 0.00 0.00 +0.209 HD ENDBRANCH 20 21 ENDBRANCH 14 20 ENDBRANCH 11 14 ENDBRANCH 9 10 BRANCH 9 23 ATOM 23 C LIG 1 -5.904 -2.148 1.796 0.00 0.00 -0.005 C ATOM 24 C LIG 1 -6.021 -3.032 3.046 0.00 0.00 +0.008 C ATOM 25 C LIG 1 -6.367 -2.980 0.588 0.00 0.00 +0.008 C ENDBRANCH 9 23 ENDBRANCH 8 9 ENDBRANCH 5 8 ENDBRANCH 1 5 BRANCH 1 26 ATOM 26 C LIG 1 -0.147 0.093 2.030 0.00 0.00 +0.025 C BRANCH 26 27 ATOM 27 C LIG 1 0.595 0.075 0.662 0.00 0.00 -0.003 C BRANCH 27 28 ATOM 28 C LIG 1 0.775 1.450 -0.055 0.00 0.00 -0.014 C ATOM 29 C LIG 1 -0.493 1.937 -0.756 0.00 0.00 +0.007 C ATOM 30 C LIG 1 1.343 2.556 0.837 0.00 0.00 +0.007 C ENDBRANCH 27 28 BRANCH 27 31 ATOM 31 C LIG 1 1.973 -0.620 0.889 0.00 0.00 +0.039 C BRANCH 31 36 ATOM 32 C LIG 1 4.603 -0.683 -1.887 0.00 0.00 +0.162 A ATOM 33 C LIG 1 4.089 -1.689 -2.731 0.00 0.00 +0.162 A ATOM 34 C LIG 1 2.894 -2.331 -2.392 0.00 0.00 +0.049 A ATOM 35 C LIG 1 2.211 -1.984 -1.225 0.00 0.00 +0.007 A ATOM 36 C LIG 1 2.711 -0.992 -0.377 0.00 0.00 -0.043 A ATOM 37 C LIG 1 3.913 -0.350 -0.714 0.00 0.00 +0.053 A BRANCH 33 38 ATOM 38 O LIG 1 4.824 -1.965 -3.858 0.00 0.00 -0.491 OA ATOM 39 C LIG 1 4.351 -2.990 -4.718 0.00 0.00 +0.277 C ENDBRANCH 33 38 BRANCH 32 40 ATOM 40 O LIG 1 5.782 -0.110 -2.291 0.00 0.00 -0.488 OA BRANCH 40 41 ATOM 41 C LIG 1 6.305 1.013 -1.582 0.00 0.00 +0.231 C BRANCH 41 42 ATOM 42 C LIG 1 7.214 0.570 -0.435 0.00 0.00 +0.069 C BRANCH 42 43 ATOM 43 C LIG 1 8.476 -0.132 -0.937 0.00 0.00 +0.163 C BRANCH 43 45 ATOM 44 C LIG 1 10.178 1.528 -0.848 0.00 0.00 +0.193 C ATOM 45 O LIG 1 9.316 0.757 -1.674 0.00 0.00 -0.383 OA ENDBRANCH 43 45 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 32 40 ENDBRANCH 31 36 ENDBRANCH 27 31 ENDBRANCH 26 27 ENDBRANCH 1 26 TORSDOF 22