REMARK Name = BDB057501 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.255 -0.291 -0.420 0.00 0.00 +0.068 C ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 1.988 -0.243 -1.276 0.00 0.00 +0.121 A ATOM 3 C LIG 1 1.283 -1.444 -1.286 0.00 0.00 +0.046 A ATOM 4 C LIG 1 -0.088 -1.460 -1.002 0.00 0.00 +0.007 A ATOM 5 C LIG 1 -0.770 -0.274 -0.705 0.00 0.00 -0.045 A ATOM 6 C LIG 1 -0.059 0.931 -0.697 0.00 0.00 +0.007 A ATOM 7 C LIG 1 1.308 0.941 -0.981 0.00 0.00 +0.046 A BRANCH 2 8 ATOM 8 O LIG 1 3.321 -0.079 -1.522 0.00 0.00 -0.492 OA BRANCH 8 9 ATOM 9 C LIG 1 4.119 -1.223 -1.840 0.00 0.00 +0.235 C BRANCH 9 10 ATOM 10 C LIG 1 4.587 -1.961 -0.585 0.00 0.00 +0.100 C BRANCH 10 15 ATOM 11 C LIG 1 7.567 -0.588 0.801 0.00 0.00 +0.234 A ATOM 12 O LIG 1 6.692 0.186 1.528 0.00 0.00 -0.440 OA ATOM 13 C LIG 1 5.451 -0.212 1.124 0.00 0.00 +0.126 A ATOM 14 C LIG 1 4.296 0.465 1.740 0.00 0.00 +0.088 C ATOM 15 C LIG 1 5.612 -1.196 0.175 0.00 0.00 +0.086 A ATOM 16 N LIG 1 6.955 -1.429 -0.019 0.00 0.00 -0.213 NA BRANCH 11 20 ATOM 17 C LIG 1 12.523 0.715 2.146 0.00 0.00 +0.051 C ATOM 18 C LIG 1 11.324 0.088 1.521 0.00 0.00 -0.013 A ATOM 19 S LIG 1 9.757 0.600 1.982 0.00 0.00 -0.089 S ATOM 20 C LIG 1 8.998 -0.500 0.912 0.00 0.00 +0.074 A ATOM 21 C LIG 1 9.932 -1.244 0.217 0.00 0.00 +0.021 A ATOM 22 C LIG 1 11.272 -0.905 0.567 0.00 0.00 +0.012 A ENDBRANCH 11 20 ENDBRANCH 10 15 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 2 8 ENDBRANCH 1 5 BRANCH 1 23 ATOM 23 CA LIG 1 -3.105 0.117 -1.638 0.00 0.00 +0.184 C BRANCH 23 24 ATOM 24 C LIG 1 -3.012 -0.982 -2.704 0.00 0.00 +0.326 C ATOM 25 O LIG 1 -3.201 -2.179 -2.541 0.00 0.00 -0.249 OA BRANCH 24 26 ATOM 26 OXT LIG 1 -2.714 -0.509 -3.934 0.00 0.00 -0.479 OA ATOM 27 HXT LIG 1 -2.738 -1.307 -4.502 0.00 0.00 +0.295 HD ENDBRANCH 24 26 ENDBRANCH 23 24 BRANCH 23 28 ATOM 28 N LIG 1 -4.531 0.279 -1.261 0.00 0.00 -0.331 N ATOM 29 H LIG 1 -4.889 -0.607 -0.871 0.00 0.00 +0.147 HD BRANCH 28 30 ATOM 30 C LIG 1 -4.923 1.355 -0.443 0.00 0.00 +0.039 A ATOM 31 C LIG 1 -6.013 1.227 0.449 0.00 0.00 +0.043 A ATOM 32 C LIG 1 -6.431 2.306 1.246 0.00 0.00 +0.013 A ATOM 33 C LIG 1 -5.812 3.546 1.121 0.00 0.00 +0.001 A ATOM 34 C LIG 1 -4.782 3.710 0.202 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -4.351 2.630 -0.577 0.00 0.00 +0.023 A BRANCH 31 36 ATOM 36 C LIG 1 -6.696 -0.084 0.607 0.00 0.00 +0.195 C ATOM 37 O LIG 1 -6.015 -1.107 0.666 0.00 0.00 -0.287 OA BRANCH 36 38 ATOM 38 C LIG 1 -8.176 -0.181 0.684 0.00 0.00 +0.022 A ATOM 39 C LIG 1 -8.739 -1.230 1.420 0.00 0.00 +0.012 A ATOM 40 C LIG 1 -10.126 -1.357 1.509 0.00 0.00 +0.001 A ATOM 41 C LIG 1 -10.953 -0.445 0.854 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -10.396 0.591 0.103 0.00 0.00 +0.001 A ATOM 43 C LIG 1 -9.009 0.722 0.011 0.00 0.00 +0.012 A ENDBRANCH 36 38 ENDBRANCH 31 36 ENDBRANCH 28 30 ENDBRANCH 23 28 ENDBRANCH 1 23 TORSDOF 13