REMARK Name = BDB057469 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.514 1.308 0.919 0.00 0.00 +0.121 A ATOM 2 C LIG 1 -1.241 1.542 -0.430 0.00 0.00 +0.046 A ATOM 3 C LIG 1 0.072 1.538 -0.905 0.00 0.00 +0.007 A ATOM 4 C LIG 1 1.138 1.303 -0.031 0.00 0.00 -0.045 A ATOM 5 C LIG 1 0.863 1.074 1.324 0.00 0.00 +0.007 A ATOM 6 C LIG 1 -0.454 1.078 1.796 0.00 0.00 +0.046 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 -2.840 1.337 1.250 0.00 0.00 -0.492 OA BRANCH 7 8 ATOM 8 C LIG 1 -3.182 0.978 2.592 0.00 0.00 +0.235 C BRANCH 8 9 ATOM 9 C LIG 1 -4.706 0.987 2.746 0.00 0.00 +0.096 C BRANCH 9 11 ATOM 10 N LIG 1 -5.977 -0.139 0.839 0.00 0.00 -0.304 N ATOM 11 C LIG 1 -5.357 -0.182 2.074 0.00 0.00 +0.047 A ATOM 12 C LIG 1 -5.499 -1.494 2.489 0.00 0.00 +0.060 A ATOM 13 C LIG 1 -5.030 -2.135 3.739 0.00 0.00 +0.067 C ATOM 14 N LIG 1 -6.179 -2.226 1.552 0.00 0.00 -0.232 NA ATOM 15 C LIG 1 -6.513 -1.388 0.587 0.00 0.00 +0.143 A BRANCH 15 16 ATOM 16 C LIG 1 -7.305 -1.754 -0.589 0.00 0.00 +0.018 A ATOM 17 C LIG 1 -6.935 -2.869 -1.353 0.00 0.00 +0.011 A ATOM 18 C LIG 1 -7.675 -3.235 -2.479 0.00 0.00 +0.001 A ATOM 19 C LIG 1 -8.800 -2.496 -2.845 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -9.191 -1.398 -2.079 0.00 0.00 +0.001 A ATOM 21 C LIG 1 -8.450 -1.032 -0.953 0.00 0.00 +0.011 A ENDBRANCH 15 16 BRANCH 10 22 ATOM 22 C LIG 1 -5.993 0.991 -0.075 0.00 0.00 +0.285 C BRANCH 22 24 ATOM 23 C LIG 1 -7.143 2.980 -0.564 0.00 0.00 +0.196 C ATOM 24 O LIG 1 -7.077 1.844 0.287 0.00 0.00 -0.362 OA ENDBRANCH 22 24 ENDBRANCH 10 22 ENDBRANCH 9 11 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 4 25 ATOM 25 C LIG 1 2.564 1.270 -0.538 0.00 0.00 +0.068 C BRANCH 25 26 ATOM 26 CA LIG 1 3.059 -0.158 -0.826 0.00 0.00 +0.184 C BRANCH 26 27 ATOM 27 C LIG 1 2.518 -0.730 -2.140 0.00 0.00 +0.326 C ATOM 28 O LIG 1 2.011 -0.114 -3.067 0.00 0.00 -0.249 OA BRANCH 27 29 ATOM 29 OXT LIG 1 2.652 -2.075 -2.225 0.00 0.00 -0.479 OA ATOM 30 HXT LIG 1 2.308 -2.295 -3.115 0.00 0.00 +0.295 HD ENDBRANCH 27 29 ENDBRANCH 26 27 BRANCH 26 31 ATOM 31 N LIG 1 4.535 -0.280 -0.721 0.00 0.00 -0.331 N ATOM 32 H LIG 1 4.806 -0.377 0.268 0.00 0.00 +0.147 HD BRANCH 31 33 ATOM 33 C LIG 1 5.447 0.564 -1.369 0.00 0.00 +0.039 A ATOM 34 C LIG 1 6.755 0.734 -0.846 0.00 0.00 +0.043 A ATOM 35 C LIG 1 7.705 1.544 -1.493 0.00 0.00 +0.013 A ATOM 36 C LIG 1 7.392 2.151 -2.704 0.00 0.00 +0.001 A ATOM 37 C LIG 1 6.136 1.950 -3.266 0.00 0.00 +0.002 A ATOM 38 C LIG 1 5.183 1.159 -2.611 0.00 0.00 +0.023 A BRANCH 34 39 ATOM 39 C LIG 1 7.125 0.101 0.449 0.00 0.00 +0.195 C ATOM 40 O LIG 1 6.321 0.127 1.381 0.00 0.00 -0.287 OA BRANCH 39 41 ATOM 41 C LIG 1 8.438 -0.569 0.633 0.00 0.00 +0.022 A ATOM 42 C LIG 1 9.013 -0.574 1.911 0.00 0.00 +0.012 A ATOM 43 C LIG 1 10.242 -1.200 2.123 0.00 0.00 +0.001 A ATOM 44 C LIG 1 10.894 -1.832 1.063 0.00 0.00 +0.000 A ATOM 45 C LIG 1 10.316 -1.846 -0.207 0.00 0.00 +0.001 A ATOM 46 C LIG 1 9.086 -1.220 -0.424 0.00 0.00 +0.012 A ENDBRANCH 39 41 ENDBRANCH 34 39 ENDBRANCH 31 33 ENDBRANCH 26 31 ENDBRANCH 25 26 ENDBRANCH 4 25 TORSDOF 15