REMARK Name = BDB054557 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.027 2.179 3.805 0.00 0.00 +0.067 C ATOM 2 C LIG 1 1.043 1.892 2.332 0.00 0.00 +0.057 A ATOM 3 N LIG 1 2.297 1.650 1.793 0.00 0.00 -0.232 NA ATOM 4 C LIG 1 2.426 1.383 0.515 0.00 0.00 +0.167 A ATOM 5 C LIG 1 1.226 1.351 -0.309 0.00 0.00 +0.179 A ATOM 6 N LIG 1 -0.003 1.597 0.250 0.00 0.00 -0.295 N ATOM 7 C LIG 1 -0.920 1.491 -0.772 0.00 0.00 +0.076 A ATOM 8 C LIG 1 -0.166 1.178 -1.891 0.00 0.00 +0.140 A ATOM 9 N LIG 1 1.172 1.097 -1.599 0.00 0.00 -0.232 NA ATOM 10 C LIG 1 -0.089 1.870 1.602 0.00 0.00 +0.116 A ENDROOT BRANCH 7 11 ATOM 11 C LIG 1 -2.461 1.666 -0.751 0.00 0.00 +0.038 A ATOM 12 C LIG 1 -3.274 1.504 -1.849 0.00 0.00 +0.118 A ATOM 13 N LIG 1 -4.549 1.725 -1.416 0.00 0.00 -0.262 N ATOM 14 N LIG 1 -4.619 2.045 -0.106 0.00 0.00 -0.179 NA ATOM 15 C LIG 1 -3.342 2.002 0.294 0.00 0.00 +0.144 A BRANCH 13 16 ATOM 16 C LIG 1 -5.762 1.649 -2.204 0.00 0.00 +0.239 C BRANCH 16 17 ATOM 17 C LIG 1 -6.488 0.352 -1.933 0.00 0.00 +0.234 C ATOM 18 N LIG 1 -7.116 0.300 -0.701 0.00 0.00 -0.314 N ATOM 19 H LIG 1 -6.746 0.941 0.003 0.00 0.00 +0.149 HD ATOM 20 O LIG 1 -6.518 -0.562 -2.753 0.00 0.00 -0.274 OA BRANCH 18 21 ATOM 21 C LIG 1 -7.744 -0.912 -0.218 0.00 0.00 +0.104 C BRANCH 21 22 ATOM 22 C LIG 1 -9.077 -1.224 -0.902 0.00 0.00 +0.022 C BRANCH 22 23 ATOM 23 C LIG 1 -10.144 -0.117 -0.783 0.00 0.00 -0.016 C ATOM 24 C LIG 1 -10.534 0.166 0.668 0.00 0.00 +0.007 C ATOM 25 C LIG 1 -11.389 -0.516 -1.580 0.00 0.00 +0.007 C ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 18 21 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 7 11 BRANCH 4 26 ATOM 26 N LIG 1 3.642 1.130 -0.097 0.00 0.00 -0.290 N ATOM 27 H LIG 1 3.524 0.961 -1.094 0.00 0.00 +0.154 HD BRANCH 26 28 ATOM 28 C LIG 1 4.901 1.066 0.411 0.00 0.00 +0.091 A ATOM 29 S LIG 1 5.370 1.269 2.051 0.00 0.00 +0.027 S ATOM 30 N LIG 1 6.993 1.052 1.821 0.00 0.00 -0.212 NA ATOM 31 C LIG 1 7.221 0.803 0.530 0.00 0.00 +0.066 A ATOM 32 C LIG 1 6.056 0.820 -0.310 0.00 0.00 +0.057 A BRANCH 31 33 ATOM 33 C LIG 1 8.639 0.581 0.062 0.00 0.00 +0.140 C BRANCH 33 34 ATOM 34 N LIG 1 9.114 -0.807 0.170 0.00 0.00 -0.297 NA ATOM 35 C LIG 1 9.139 -1.327 1.532 0.00 0.00 +0.085 C ATOM 36 C LIG 1 10.051 -2.559 1.608 0.00 0.00 +0.015 C ATOM 37 C LIG 1 10.004 -3.428 0.349 0.00 0.00 +0.002 C ATOM 38 C LIG 1 8.708 -3.209 -0.423 0.00 0.00 +0.015 C ATOM 39 C LIG 1 8.508 -1.731 -0.788 0.00 0.00 +0.085 C ENDBRANCH 33 34 ENDBRANCH 31 33 ENDBRANCH 26 28 ENDBRANCH 4 26 TORSDOF 10