REMARK Name = BDB063339 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.773 -2.228 -1.512 0.00 0.00 -0.218 N ATOM 2 C LIG 1 -2.592 -1.891 -0.881 0.00 0.00 +0.072 A ATOM 3 C LIG 1 -1.658 -1.685 -1.904 0.00 0.00 +0.002 A ATOM 4 C LIG 1 -0.336 -1.329 -1.564 0.00 0.00 +0.018 A ATOM 5 C LIG 1 0.035 -1.172 -0.218 0.00 0.00 -0.012 A ATOM 6 C LIG 1 -0.922 -1.397 0.780 0.00 0.00 +0.011 A ATOM 7 C LIG 1 -2.318 -1.899 -3.147 0.00 0.00 +0.029 A ATOM 8 C LIG 1 -2.241 -1.753 0.471 0.00 0.00 +0.029 A ATOM 9 C LIG 1 -3.630 -2.213 -2.876 0.00 0.00 +0.113 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 1.430 -0.804 0.123 0.00 0.00 +0.045 A ATOM 11 C LIG 1 2.586 -1.428 -0.425 0.00 0.00 +0.173 A ATOM 12 N LIG 1 3.806 -0.955 -0.010 0.00 0.00 -0.253 N ATOM 13 C LIG 1 4.734 -1.752 -0.613 0.00 0.00 +0.232 A ATOM 14 N LIG 1 4.134 -2.613 -1.403 0.00 0.00 -0.137 NA ATOM 15 C LIG 1 3.953 0.115 0.877 0.00 0.00 +0.203 A ATOM 16 N LIG 1 2.894 0.681 1.389 0.00 0.00 -0.223 NA ATOM 17 N LIG 1 2.775 -2.410 -1.283 0.00 0.00 -0.129 NA ATOM 18 C LIG 1 1.658 0.210 0.989 0.00 0.00 +0.126 A BRANCH 15 19 ATOM 19 N LIG 1 5.207 0.562 1.230 0.00 0.00 -0.307 N ATOM 20 H LIG 1 5.104 1.161 2.051 0.00 0.00 +0.149 HD BRANCH 19 21 ATOM 21 C LIG 1 5.978 1.336 0.254 0.00 0.00 +0.178 C BRANCH 21 22 ATOM 22 C LIG 1 7.284 1.807 0.788 0.00 0.00 +0.122 A ATOM 23 O LIG 1 7.253 2.934 1.557 0.00 0.00 -0.466 OA ATOM 24 C LIG 1 8.531 3.185 1.942 0.00 0.00 +0.195 A ATOM 25 C LIG 1 9.384 2.234 1.432 0.00 0.00 +0.041 A ATOM 26 C LIG 1 8.578 1.339 0.686 0.00 0.00 +0.046 A ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 15 19 ENDBRANCH 5 10 BRANCH 1 27 ATOM 27 S LIG 1 -5.274 -2.433 -0.732 0.00 0.00 +0.084 S ATOM 28 O LIG 1 -6.219 -2.833 -1.757 0.00 0.00 -0.148 OA ATOM 29 O LIG 1 -5.003 -3.259 0.429 0.00 0.00 -0.148 OA BRANCH 27 34 ATOM 30 C LIG 1 -6.777 3.154 1.092 0.00 0.00 +0.044 C ATOM 31 C LIG 1 -6.380 1.777 0.643 0.00 0.00 -0.050 A ATOM 32 C LIG 1 -6.207 1.500 -0.720 0.00 0.00 +0.005 A ATOM 33 C LIG 1 -5.870 0.214 -1.145 0.00 0.00 +0.029 A ATOM 34 C LIG 1 -5.708 -0.801 -0.198 0.00 0.00 +0.111 A ATOM 35 C LIG 1 -5.905 -0.547 1.161 0.00 0.00 +0.029 A ATOM 36 C LIG 1 -6.242 0.741 1.578 0.00 0.00 +0.005 A ENDBRANCH 27 34 ENDBRANCH 1 27 TORSDOF 6