REMARK Name = BDB061012 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.003 1.933 1.603 0.00 0.00 +0.153 C ATOM 2 C LIG 1 -0.061 2.959 0.462 0.00 0.00 +0.176 C ATOM 3 C LIG 1 1.082 2.542 -0.447 0.00 0.00 +0.195 C ATOM 4 C LIG 1 2.107 2.066 0.588 0.00 0.00 +0.253 C ATOM 5 O LIG 1 1.337 1.373 1.605 0.00 0.00 -0.348 OA ENDROOT BRANCH 4 6 ATOM 6 N LIG 1 3.147 1.172 0.130 0.00 0.00 -0.286 N ATOM 7 C LIG 1 3.461 0.811 -1.157 0.00 0.00 +0.167 A ATOM 8 C LIG 1 4.535 -0.060 -1.015 0.00 0.00 +0.147 A ATOM 9 C LIG 1 5.035 -0.635 -2.195 0.00 0.00 +0.147 A ATOM 10 N LIG 1 4.433 -0.332 -3.370 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 3.416 0.553 -3.363 0.00 0.00 +0.225 A ATOM 12 N LIG 1 4.905 -0.195 0.314 0.00 0.00 -0.231 NA ATOM 13 N LIG 1 2.878 1.200 -2.308 0.00 0.00 -0.216 NA ATOM 14 C LIG 1 4.054 0.563 0.966 0.00 0.00 +0.203 A BRANCH 9 15 ATOM 15 N LIG 1 6.107 -1.518 -2.216 0.00 0.00 -0.341 N ATOM 16 H LIG 1 6.312 -1.939 -1.320 0.00 0.00 +0.144 HD ATOM 17 H LIG 1 6.090 -2.111 -3.046 0.00 0.00 +0.144 HD ENDBRANCH 9 15 ENDBRANCH 4 6 BRANCH 2 18 ATOM 18 O LIG 1 0.235 4.272 0.990 0.00 0.00 -0.387 OA ATOM 19 H LIG 1 0.533 4.795 0.215 0.00 0.00 +0.210 HD ENDBRANCH 2 18 BRANCH 3 20 ATOM 20 O LIG 1 1.527 3.642 -1.242 0.00 0.00 -0.385 OA ATOM 21 H LIG 1 2.152 3.248 -1.890 0.00 0.00 +0.210 HD ENDBRANCH 3 20 BRANCH 1 22 ATOM 22 C LIG 1 -1.020 0.773 1.574 0.00 0.00 +0.053 C BRANCH 22 23 ATOM 23 C LIG 1 -0.990 -0.143 0.321 0.00 0.00 +0.056 C BRANCH 23 24 ATOM 24 N LIG 1 -1.617 0.525 -0.841 0.00 0.00 -0.311 NA ATOM 25 H LIG 1 -1.076 0.261 -1.670 0.00 0.00 +0.122 HD BRANCH 24 26 ATOM 26 C LIG 1 -3.029 0.240 -1.159 0.00 0.00 +0.051 C ATOM 27 C LIG 1 -3.319 0.830 -2.555 0.00 0.00 +0.024 C BRANCH 26 29 ATOM 28 C LIG 1 -4.146 2.257 0.055 0.00 0.00 +0.005 C ATOM 29 C LIG 1 -4.061 0.743 -0.131 0.00 0.00 +0.015 C ENDBRANCH 26 29 ENDBRANCH 24 26 ENDBRANCH 23 24 BRANCH 23 30 ATOM 30 C LIG 1 -1.503 -1.584 0.582 0.00 0.00 +0.021 C BRANCH 30 31 ATOM 31 C LIG 1 -0.574 -2.411 1.488 0.00 0.00 +0.031 C BRANCH 31 32 ATOM 32 CA LIG 1 -1.079 -3.845 1.732 0.00 0.00 +0.161 C BRANCH 32 33 ATOM 33 N LIG 1 -0.221 -4.496 2.748 0.00 0.00 -0.318 NA ATOM 34 H1 LIG 1 -0.485 -5.487 2.829 0.00 0.00 +0.119 HD ATOM 35 H2 LIG 1 0.736 -4.531 2.372 0.00 0.00 +0.119 HD ENDBRANCH 32 33 BRANCH 32 36 ATOM 36 C LIG 1 -1.046 -4.679 0.440 0.00 0.00 +0.322 C ATOM 37 O LIG 1 -0.048 -5.253 0.022 0.00 0.00 -0.249 OA BRANCH 36 38 ATOM 38 OXT LIG 1 -2.240 -4.734 -0.209 0.00 0.00 -0.480 OA ATOM 39 HXT LIG 1 -2.984 -4.311 0.261 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 32 36 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 23 30 ENDBRANCH 22 23 ENDBRANCH 1 22 TORSDOF 15