REMARK Name = BDB057557 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.460 1.986 -0.017 0.00 0.00 +0.068 C ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 1.543 0.561 0.827 0.00 0.00 +0.121 A ATOM 3 C LIG 1 1.281 1.929 0.727 0.00 0.00 +0.046 A ATOM 4 C LIG 1 -0.010 2.394 0.464 0.00 0.00 +0.007 A ATOM 5 C LIG 1 -1.063 1.490 0.293 0.00 0.00 -0.045 A ATOM 6 C LIG 1 -0.798 0.119 0.392 0.00 0.00 +0.007 A ATOM 7 C LIG 1 0.496 -0.343 0.657 0.00 0.00 +0.046 A BRANCH 2 8 ATOM 8 O LIG 1 2.850 0.256 1.080 0.00 0.00 -0.490 OA BRANCH 8 9 ATOM 9 C LIG 1 3.219 -1.115 1.271 0.00 0.00 +0.248 C BRANCH 9 10 ATOM 10 C LIG 1 3.501 -1.827 -0.063 0.00 0.00 +0.150 C BRANCH 10 12 ATOM 11 C LIG 1 4.765 -0.094 -1.341 0.00 0.00 +0.134 C ATOM 12 N LIG 1 4.755 -1.395 -0.693 0.00 0.00 -0.285 N BRANCH 12 13 ATOM 13 C LIG 1 5.910 -1.876 -0.172 0.00 0.00 +0.291 A ATOM 14 O LIG 1 7.082 -1.296 -0.586 0.00 0.00 -0.424 OA ATOM 15 C LIG 1 8.049 -1.976 0.091 0.00 0.00 +0.157 A ATOM 16 C LIG 1 7.423 -2.928 0.876 0.00 0.00 +0.111 A ATOM 17 C LIG 1 8.207 -3.769 1.677 0.00 0.00 +0.031 A ATOM 18 C LIG 1 9.600 -3.603 1.643 0.00 0.00 +0.002 A ATOM 19 C LIG 1 10.194 -2.627 0.833 0.00 0.00 +0.004 A ATOM 20 C LIG 1 9.423 -1.779 0.028 0.00 0.00 +0.048 A ATOM 21 N LIG 1 6.066 -2.853 0.702 0.00 0.00 -0.195 NA ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 2 8 ENDBRANCH 1 5 BRANCH 1 22 ATOM 22 CA LIG 1 -2.663 2.274 -1.510 0.00 0.00 +0.184 C BRANCH 22 23 ATOM 23 C LIG 1 -2.795 0.987 -2.333 0.00 0.00 +0.326 C ATOM 24 O LIG 1 -3.231 -0.094 -1.965 0.00 0.00 -0.249 OA BRANCH 23 25 ATOM 25 OXT LIG 1 -2.409 1.157 -3.619 0.00 0.00 -0.479 OA ATOM 26 HXT LIG 1 -2.595 0.292 -4.041 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 22 23 BRANCH 22 27 ATOM 27 N LIG 1 -3.780 3.229 -1.772 0.00 0.00 -0.325 N ATOM 28 H LIG 1 -3.502 3.807 -2.565 0.00 0.00 +0.147 HD BRANCH 27 29 ATOM 29 C LIG 1 -5.059 2.768 -1.938 0.00 0.00 +0.077 A ATOM 30 C LIG 1 -5.949 2.175 -1.050 0.00 0.00 +0.050 A ATOM 31 C LIG 1 -7.178 1.810 -1.712 0.00 0.00 +0.021 A ATOM 32 C LIG 1 -7.200 2.163 -3.039 0.00 0.00 +0.048 A ATOM 33 S LIG 1 -5.769 2.958 -3.499 0.00 0.00 -0.082 S BRANCH 30 34 ATOM 34 C LIG 1 -5.716 2.000 0.383 0.00 0.00 +0.195 C ATOM 35 O LIG 1 -5.277 2.897 1.097 0.00 0.00 -0.287 OA BRANCH 34 36 ATOM 36 C LIG 1 -6.060 0.690 1.010 0.00 0.00 +0.022 A ATOM 37 C LIG 1 -6.440 0.674 2.358 0.00 0.00 +0.012 A ATOM 38 C LIG 1 -6.754 -0.532 2.986 0.00 0.00 +0.001 A ATOM 39 C LIG 1 -6.676 -1.728 2.274 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -6.280 -1.722 0.937 0.00 0.00 +0.001 A ATOM 41 C LIG 1 -5.967 -0.517 0.304 0.00 0.00 +0.012 A ENDBRANCH 34 36 ENDBRANCH 30 34 ENDBRANCH 27 29 ENDBRANCH 22 27 ENDBRANCH 1 22 TORSDOF 13