REMARK Name = BDB038888 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.085 -0.372 0.792 0.00 0.00 +0.051 A ATOM 2 C LIG 1 1.515 -1.596 0.446 0.00 0.00 +0.025 A ATOM 3 C LIG 1 0.206 -1.642 -0.043 0.00 0.00 +0.012 A ATOM 4 C LIG 1 -0.565 -0.473 -0.178 0.00 0.00 +0.003 A ATOM 5 C LIG 1 0.035 0.750 0.164 0.00 0.00 +0.012 A ATOM 6 C LIG 1 1.343 0.799 0.655 0.00 0.00 +0.025 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -1.939 -0.548 -0.677 0.00 0.00 +0.096 A ATOM 8 C LIG 1 -3.031 0.096 -0.084 0.00 0.00 +0.074 A ATOM 9 N LIG 1 -3.114 0.869 1.054 0.00 0.00 -0.352 N ATOM 10 H LIG 1 -2.336 1.077 1.664 0.00 0.00 +0.166 HD ATOM 11 C LIG 1 -4.398 1.313 1.259 0.00 0.00 +0.048 A ATOM 12 C LIG 1 -5.181 0.788 0.234 0.00 0.00 +0.008 A ATOM 13 C LIG 1 -6.559 1.089 0.216 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -7.097 1.903 1.220 0.00 0.00 +0.001 A ATOM 15 C LIG 1 -6.287 2.413 2.231 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -4.920 2.126 2.272 0.00 0.00 +0.026 A ATOM 17 C LIG 1 -4.322 0.008 -0.604 0.00 0.00 +0.012 A ATOM 18 C LIG 1 -4.530 -0.764 -1.756 0.00 0.00 +0.045 A ATOM 19 CA LIG 1 -3.420 -1.410 -2.288 0.00 0.00 +0.149 A ATOM 20 N LIG 1 -2.168 -1.319 -1.770 0.00 0.00 -0.238 NA BRANCH 19 21 ATOM 21 C LIG 1 -3.544 -2.282 -3.500 0.00 0.00 +0.355 C ATOM 22 O LIG 1 -2.661 -2.931 -4.033 0.00 0.00 -0.243 OA BRANCH 21 23 ATOM 23 OXT LIG 1 -4.796 -2.307 -4.005 0.00 0.00 -0.476 OA ATOM 24 HXT LIG 1 -4.709 -2.903 -4.780 0.00 0.00 +0.295 HD ENDBRANCH 21 23 ENDBRANCH 19 21 ENDBRANCH 4 7 BRANCH 1 25 ATOM 25 N LIG 1 3.409 -0.284 1.331 0.00 0.00 -0.203 N BRANCH 25 27 ATOM 26 C LIG 1 3.499 -2.017 3.402 0.00 0.00 +0.218 C ATOM 27 S LIG 1 3.570 -0.280 3.012 0.00 0.00 +0.043 S ATOM 28 O LIG 1 2.417 0.357 3.615 0.00 0.00 -0.155 OA ATOM 29 O LIG 1 4.910 0.173 3.330 0.00 0.00 -0.155 OA ENDBRANCH 25 27 BRANCH 25 30 ATOM 30 C LIG 1 4.536 -0.790 0.521 0.00 0.00 +0.166 C BRANCH 30 31 ATOM 31 C LIG 1 4.839 0.102 -0.661 0.00 0.00 -0.028 A ATOM 32 C LIG 1 4.413 -0.240 -1.952 0.00 0.00 +0.005 A ATOM 33 C LIG 1 4.683 0.603 -3.031 0.00 0.00 +0.000 A ATOM 34 C LIG 1 5.373 1.797 -2.829 0.00 0.00 +0.000 A ATOM 35 C LIG 1 5.791 2.153 -1.548 0.00 0.00 +0.000 A ATOM 36 C LIG 1 5.522 1.313 -0.468 0.00 0.00 +0.005 A ENDBRANCH 30 31 ENDBRANCH 25 30 ENDBRANCH 1 25 TORSDOF 7