REMARK Name = BDB003742 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.149 -1.280 0.860 0.00 0.00 -0.296 N ATOM 2 H LIG 1 -0.023 -1.631 -0.088 0.00 0.00 +0.150 HD ATOM 3 C LIG 1 0.996 -1.077 1.602 0.00 0.00 +0.268 C ATOM 4 O LIG 1 0.993 -0.722 2.771 0.00 0.00 -0.268 OA ENDROOT BRANCH 1 12 ATOM 5 C LIG 1 -3.587 2.346 0.009 0.00 0.00 -0.010 C ATOM 6 C LIG 1 -2.350 2.921 0.692 0.00 0.00 +0.108 C ATOM 7 S LIG 1 -0.955 1.753 0.809 0.00 0.00 -0.131 S ATOM 8 C LIG 1 -1.974 0.452 1.556 0.00 0.00 +0.169 C ATOM 9 N LIG 1 -3.023 0.120 0.623 0.00 0.00 -0.249 N ATOM 10 C LIG 1 -2.687 -1.173 0.427 0.00 0.00 +0.244 C ATOM 11 O LIG 1 -3.107 -2.029 -0.314 0.00 0.00 -0.273 OA ATOM 12 CA LIG 1 -1.496 -1.029 1.424 0.00 0.00 +0.191 C ATOM 13 CA LIG 1 -3.814 1.007 -0.046 0.00 0.00 +0.126 C BRANCH 5 15 ATOM 14 C LIG 1 -4.465 4.658 -0.444 0.00 0.00 +0.009 C ATOM 15 C LIG 1 -4.489 3.328 -0.608 0.00 0.00 -0.001 C ENDBRANCH 5 15 BRANCH 13 16 ATOM 16 C LIG 1 -4.942 0.421 -0.829 0.00 0.00 +0.352 C ATOM 17 O LIG 1 -5.233 0.653 -1.988 0.00 0.00 -0.244 OA BRANCH 16 18 ATOM 18 OXT LIG 1 -5.667 -0.422 -0.068 0.00 0.00 -0.476 OA ATOM 19 HXT LIG 1 -6.310 -0.813 -0.697 0.00 0.00 +0.295 HD ENDBRANCH 16 18 ENDBRANCH 13 16 ENDBRANCH 1 12 BRANCH 3 20 ATOM 20 C LIG 1 2.303 -1.323 0.825 0.00 0.00 +0.190 C ATOM 21 N LIG 1 2.171 -2.085 -0.233 0.00 0.00 -0.077 NA BRANCH 20 22 ATOM 22 C LIG 1 3.556 -0.703 1.276 0.00 0.00 +0.107 A ATOM 23 N LIG 1 4.808 -1.270 1.024 0.00 0.00 -0.223 NA ATOM 24 C LIG 1 5.764 -0.539 1.534 0.00 0.00 +0.156 A ATOM 25 S LIG 1 5.251 0.879 2.346 0.00 0.00 -0.060 S ATOM 26 C LIG 1 3.624 0.476 2.001 0.00 0.00 +0.078 A BRANCH 24 27 ATOM 27 N LIG 1 7.065 -0.853 1.422 0.00 0.00 -0.338 N ATOM 28 H LIG 1 7.726 -0.089 1.475 0.00 0.00 +0.144 HD ATOM 29 H LIG 1 7.271 -1.515 0.682 0.00 0.00 +0.144 HD ENDBRANCH 24 27 ENDBRANCH 20 22 BRANCH 21 30 ATOM 30 O LIG 1 3.357 -2.212 -0.970 0.00 0.00 -0.382 OA BRANCH 30 31 ATOM 31 C LIG 1 3.177 -3.155 -2.013 0.00 0.00 +0.382 C BRANCH 31 32 ATOM 32 C LIG 1 2.493 -2.584 -3.237 0.00 0.00 +0.345 C ATOM 33 O LIG 1 1.711 -3.180 -3.963 0.00 0.00 -0.247 OA BRANCH 32 34 ATOM 34 O LIG 1 2.864 -1.324 -3.542 0.00 0.00 -0.478 OA ATOM 35 H LIG 1 2.346 -1.112 -4.345 0.00 0.00 +0.295 HD ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 21 30 ENDBRANCH 3 20 TORSDOF 11