REMARK Name = BDB061694 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.438 -0.243 -0.199 0.00 0.00 +0.161 C ATOM 2 C LIG 1 0.385 0.570 1.100 0.00 0.00 +0.177 C ATOM 3 C LIG 1 -1.091 0.554 1.449 0.00 0.00 +0.195 C ATOM 4 C LIG 1 -1.712 0.676 0.059 0.00 0.00 +0.253 C ATOM 5 O LIG 1 -0.864 -0.076 -0.838 0.00 0.00 -0.347 OA ENDROOT BRANCH 4 6 ATOM 6 N LIG 1 -3.056 0.137 -0.013 0.00 0.00 -0.286 N ATOM 7 C LIG 1 -4.215 0.859 0.080 0.00 0.00 +0.167 A ATOM 8 C LIG 1 -5.228 -0.083 -0.007 0.00 0.00 +0.147 A ATOM 9 C LIG 1 -6.545 0.400 0.066 0.00 0.00 +0.147 A ATOM 10 N LIG 1 -6.743 1.731 0.196 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -5.656 2.531 0.277 0.00 0.00 +0.225 A ATOM 12 N LIG 1 -4.711 -1.352 -0.174 0.00 0.00 -0.231 NA ATOM 13 N LIG 1 -4.356 2.186 0.222 0.00 0.00 -0.216 NA ATOM 14 C LIG 1 -3.405 -1.179 -0.178 0.00 0.00 +0.203 A BRANCH 9 15 ATOM 15 N LIG 1 -7.663 -0.425 -0.020 0.00 0.00 -0.341 N ATOM 16 H LIG 1 -8.472 0.084 -0.349 0.00 0.00 +0.144 HD ATOM 17 H LIG 1 -7.453 -1.315 -0.459 0.00 0.00 +0.144 HD ENDBRANCH 9 15 ENDBRANCH 4 6 BRANCH 2 18 ATOM 18 O LIG 1 0.739 1.945 0.868 0.00 0.00 -0.386 OA ATOM 19 H LIG 1 1.702 1.944 0.586 0.00 0.00 +0.210 HD ENDBRANCH 2 18 BRANCH 3 20 ATOM 20 O LIG 1 -1.423 1.623 2.330 0.00 0.00 -0.385 OA ATOM 21 H LIG 1 -0.796 2.342 2.088 0.00 0.00 +0.210 HD ENDBRANCH 3 20 BRANCH 1 22 ATOM 22 C LIG 1 0.640 -1.755 0.018 0.00 0.00 +0.093 C BRANCH 22 24 ATOM 23 C LIG 1 2.457 -1.826 -2.055 0.00 0.00 +0.073 C ATOM 24 S LIG 1 2.256 -2.503 -0.405 0.00 0.00 -0.209 S BRANCH 24 25 ATOM 25 C LIG 1 3.322 -1.425 0.584 0.00 0.00 +0.061 C BRANCH 25 26 ATOM 26 C LIG 1 4.726 -1.164 0.043 0.00 0.00 +0.040 C BRANCH 26 27 ATOM 27 CA LIG 1 4.880 0.161 -0.720 0.00 0.00 +0.166 C BRANCH 27 28 ATOM 28 C LIG 1 4.431 1.383 0.174 0.00 0.00 +0.372 C ATOM 29 OXT LIG 1 3.202 1.686 0.101 0.00 0.00 -0.245 OA ATOM 30 O LIG 1 5.353 1.911 0.860 0.00 0.00 -0.245 OA ENDBRANCH 27 28 BRANCH 27 31 ATOM 31 N LIG 1 6.322 0.341 -1.095 0.00 0.00 -0.318 NA ATOM 32 H1 LIG 1 6.364 1.232 -1.596 0.00 0.00 +0.119 HD ATOM 33 H2 LIG 1 6.763 0.609 -0.200 0.00 0.00 +0.119 HD ENDBRANCH 27 31 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 22 24 ENDBRANCH 1 22 TORSDOF 11