REMARK Name = BDB043428 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.390 0.040 -0.051 0.00 0.00 +0.234 C ATOM 2 N LIG 1 0.474 -1.019 0.131 0.00 0.00 -0.308 N ATOM 3 H LIG 1 0.173 -1.948 -0.153 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -0.141 1.175 0.348 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -1.660 -0.293 -0.855 0.00 0.00 +0.165 C BRANCH 5 7 ATOM 6 C LIG 1 -3.724 0.238 0.407 0.00 0.00 +0.234 C ATOM 7 N LIG 1 -2.700 0.639 -0.423 0.00 0.00 -0.302 N ATOM 8 H LIG 1 -2.456 1.625 -0.453 0.00 0.00 +0.150 HD ATOM 9 O LIG 1 -3.916 -0.948 0.671 0.00 0.00 -0.274 OA BRANCH 6 10 ATOM 10 C LIG 1 -4.587 1.382 0.973 0.00 0.00 +0.166 C BRANCH 10 12 ATOM 11 C LIG 1 -6.821 0.543 0.440 0.00 0.00 +0.401 C ATOM 12 N LIG 1 -5.870 0.824 1.376 0.00 0.00 -0.269 N ATOM 13 H LIG 1 -5.906 0.205 2.177 0.00 0.00 +0.153 HD ATOM 14 O LIG 1 -6.766 0.888 -0.730 0.00 0.00 -0.226 OA BRANCH 11 15 ATOM 15 O LIG 1 -7.782 -0.215 1.013 0.00 0.00 -0.445 OA BRANCH 15 17 ATOM 16 C LIG 1 -9.746 0.431 -0.327 0.00 0.00 +0.055 C ATOM 17 C LIG 1 -8.896 -0.714 0.232 0.00 0.00 +0.107 C ATOM 18 C LIG 1 -9.745 -1.514 1.234 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -8.417 -1.664 -0.873 0.00 0.00 +0.055 C ENDBRANCH 15 17 ENDBRANCH 11 15 ENDBRANCH 10 12 BRANCH 10 20 ATOM 20 C LIG 1 -3.840 2.034 2.146 0.00 0.00 +0.067 C BRANCH 20 21 ATOM 21 C LIG 1 -4.444 3.354 2.561 0.00 0.00 -0.045 A ATOM 22 C LIG 1 -4.028 4.546 1.950 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -4.601 5.766 2.314 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -5.594 5.808 3.290 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -6.014 4.629 3.904 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -5.444 3.407 3.541 0.00 0.00 +0.004 A ENDBRANCH 20 21 ENDBRANCH 10 20 ENDBRANCH 6 10 ENDBRANCH 5 7 BRANCH 5 27 ATOM 27 C LIG 1 -1.366 -0.166 -2.352 0.00 0.00 +0.086 C BRANCH 27 28 ATOM 28 C LIG 1 -2.453 -0.655 -3.256 0.00 0.00 +0.038 A ATOM 29 N LIG 1 -3.688 -1.118 -2.853 0.00 0.00 -0.348 N ATOM 30 H LIG 1 -4.044 -1.177 -1.906 0.00 0.00 +0.166 HD ATOM 31 C LIG 1 -4.378 -1.482 -3.974 0.00 0.00 +0.196 A ATOM 32 N LIG 1 -3.679 -1.267 -5.064 0.00 0.00 -0.244 NA ATOM 33 C LIG 1 -2.487 -0.754 -4.633 0.00 0.00 +0.133 A ENDBRANCH 27 28 ENDBRANCH 5 27 ENDBRANCH 1 5 BRANCH 2 34 ATOM 34 C LIG 1 1.659 -0.931 1.000 0.00 0.00 +0.103 C BRANCH 34 35 ATOM 35 C LIG 1 1.811 -2.247 1.800 0.00 0.00 +0.028 C BRANCH 35 36 ATOM 36 C LIG 1 2.225 -3.516 1.012 0.00 0.00 -0.009 C ATOM 37 C LIG 1 1.559 -4.773 1.618 0.00 0.00 +0.003 C ATOM 38 C LIG 1 2.389 -5.375 2.744 0.00 0.00 +0.000 C ATOM 39 C LIG 1 3.758 -5.840 2.247 0.00 0.00 +0.000 C ATOM 40 C LIG 1 4.221 -5.123 0.978 0.00 0.00 +0.000 C ATOM 41 C LIG 1 3.765 -3.668 0.952 0.00 0.00 +0.003 C ENDBRANCH 35 36 ENDBRANCH 34 35 BRANCH 34 42 ATOM 42 C LIG 1 2.923 -0.499 0.210 0.00 0.00 +0.156 C BRANCH 42 43 ATOM 43 O LIG 1 2.961 -1.187 -1.042 0.00 0.00 -0.388 OA ATOM 44 H LIG 1 2.088 -1.077 -1.463 0.00 0.00 +0.210 HD ENDBRANCH 42 43 BRANCH 42 45 ATOM 45 C LIG 1 2.954 1.008 -0.030 0.00 0.00 +0.208 C BRANCH 45 46 ATOM 46 S LIG 1 4.515 1.618 -0.620 0.00 0.00 +0.036 S ATOM 47 O LIG 1 4.835 1.035 -1.909 0.00 0.00 -0.166 OA ATOM 48 O LIG 1 4.551 3.058 -0.445 0.00 0.00 -0.166 OA BRANCH 46 49 ATOM 49 C LIG 1 5.723 1.028 0.486 0.00 0.00 +0.289 A ATOM 50 N LIG 1 7.041 0.811 0.203 0.00 0.00 -0.210 N ATOM 51 N LIG 1 7.675 0.386 1.312 0.00 0.00 -0.043 NA ATOM 52 N LIG 1 6.745 0.345 2.255 0.00 0.00 -0.021 NA ATOM 53 N LIG 1 5.528 0.742 1.761 0.00 0.00 -0.089 NA BRANCH 50 54 ATOM 54 C LIG 1 7.770 0.950 -1.036 0.00 0.00 +0.153 C BRANCH 54 55 ATOM 55 C LIG 1 8.089 2.406 -1.367 0.00 0.00 +0.058 C BRANCH 55 56 ATOM 56 C LIG 1 8.723 2.546 -2.730 0.00 0.00 -0.043 A ATOM 57 C LIG 1 10.107 2.682 -2.864 0.00 0.00 +0.025 A ATOM 58 C LIG 1 10.670 2.816 -4.135 0.00 0.00 +0.133 A ATOM 59 N LIG 1 9.889 2.812 -5.277 0.00 0.00 -0.147 N ATOM 60 O LIG 1 10.415 2.939 -6.423 0.00 0.00 -0.164 OA ATOM 61 C LIG 1 8.522 2.663 -5.137 0.00 0.00 +0.133 A ATOM 62 C LIG 1 7.928 2.532 -3.881 0.00 0.00 +0.025 A ENDBRANCH 55 56 ENDBRANCH 54 55 ENDBRANCH 50 54 ENDBRANCH 46 49 ENDBRANCH 45 46 ENDBRANCH 42 45 ENDBRANCH 34 42 ENDBRANCH 2 34 TORSDOF 21