REMARK Name = BDB054586 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.465 -1.582 3.894 0.00 0.00 +0.067 C ATOM 2 C LIG 1 0.409 -0.856 2.580 0.00 0.00 +0.057 A ATOM 3 N LIG 1 -0.794 -0.957 1.900 0.00 0.00 -0.232 NA ATOM 4 C LIG 1 -0.946 -0.369 0.737 0.00 0.00 +0.167 A ATOM 5 C LIG 1 0.175 0.385 0.192 0.00 0.00 +0.179 A ATOM 6 N LIG 1 1.353 0.473 0.889 0.00 0.00 -0.295 N ATOM 7 C LIG 1 2.199 1.244 0.121 0.00 0.00 +0.076 A ATOM 8 C LIG 1 1.460 1.562 -1.006 0.00 0.00 +0.140 A ATOM 9 N LIG 1 0.197 1.026 -0.958 0.00 0.00 -0.232 NA ATOM 10 C LIG 1 1.467 -0.165 2.109 0.00 0.00 +0.116 A ENDROOT BRANCH 7 11 ATOM 11 C LIG 1 3.658 1.691 0.398 0.00 0.00 +0.038 A ATOM 12 C LIG 1 4.414 2.461 -0.458 0.00 0.00 +0.118 A ATOM 13 N LIG 1 5.626 2.628 0.149 0.00 0.00 -0.262 N ATOM 14 N LIG 1 5.705 2.021 1.354 0.00 0.00 -0.179 NA ATOM 15 C LIG 1 4.504 1.451 1.496 0.00 0.00 +0.144 A BRANCH 13 16 ATOM 16 C LIG 1 6.767 3.369 -0.360 0.00 0.00 +0.239 C BRANCH 16 17 ATOM 17 C LIG 1 7.899 2.477 -0.824 0.00 0.00 +0.235 C ATOM 18 N LIG 1 8.129 1.345 -0.080 0.00 0.00 -0.310 N ATOM 19 H LIG 1 7.567 1.200 0.761 0.00 0.00 +0.149 HD ATOM 20 O LIG 1 8.611 2.793 -1.776 0.00 0.00 -0.274 OA BRANCH 18 21 ATOM 21 C LIG 1 9.244 0.470 -0.332 0.00 0.00 +0.139 C BRANCH 21 22 ATOM 22 C LIG 1 9.022 -0.869 0.310 0.00 0.00 -0.027 A ATOM 23 C LIG 1 9.463 -1.126 1.611 0.00 0.00 +0.025 A ATOM 24 C LIG 1 9.200 -2.368 2.168 0.00 0.00 +0.111 A ATOM 25 N LIG 1 8.532 -3.351 1.530 0.00 0.00 -0.263 NA ATOM 26 C LIG 1 8.105 -3.081 0.279 0.00 0.00 +0.111 A ATOM 27 C LIG 1 8.318 -1.871 -0.363 0.00 0.00 +0.025 A ENDBRANCH 21 22 ENDBRANCH 18 21 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 7 11 BRANCH 4 28 ATOM 28 N LIG 1 -2.113 -0.426 -0.007 0.00 0.00 -0.290 N ATOM 29 H LIG 1 -2.019 0.089 -0.880 0.00 0.00 +0.154 HD BRANCH 28 30 ATOM 30 C LIG 1 -3.301 -1.037 0.237 0.00 0.00 +0.091 A ATOM 31 S LIG 1 -3.737 -1.957 1.621 0.00 0.00 +0.027 S ATOM 32 N LIG 1 -5.272 -2.332 1.134 0.00 0.00 -0.212 NA ATOM 33 C LIG 1 -5.505 -1.760 -0.049 0.00 0.00 +0.066 A ATOM 34 C LIG 1 -4.400 -1.030 -0.603 0.00 0.00 +0.057 A BRANCH 33 35 ATOM 35 C LIG 1 -6.841 -1.958 -0.721 0.00 0.00 +0.140 C BRANCH 35 36 ATOM 36 N LIG 1 -7.860 -1.012 -0.227 0.00 0.00 -0.296 NA ATOM 37 C LIG 1 -7.611 0.395 -0.568 0.00 0.00 +0.088 C ATOM 38 C LIG 1 -7.818 0.726 -2.056 0.00 0.00 +0.000 C ATOM 39 C LIG 1 -7.607 2.218 -2.311 0.00 0.00 +0.009 C ATOM 40 C LIG 1 -9.217 0.294 -2.509 0.00 0.00 +0.006 C ATOM 41 C LIG 1 -9.492 -1.158 -2.131 0.00 0.00 +0.016 C ATOM 42 C LIG 1 -9.210 -1.411 -0.648 0.00 0.00 +0.085 C ENDBRANCH 35 36 ENDBRANCH 33 35 ENDBRANCH 28 30 ENDBRANCH 4 28 TORSDOF 9