REMARK Name = BDB003928 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.963 -0.488 -0.105 0.00 0.00 +0.244 C ATOM 2 N LIG 1 0.689 0.377 -1.145 0.00 0.00 -0.309 N ATOM 3 H LIG 1 -0.152 0.054 -1.623 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 0.173 -1.389 0.171 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 8 ATOM 5 C LIG 1 4.656 -0.237 2.091 0.00 0.00 +0.065 A ATOM 6 C LIG 1 3.558 -0.932 2.614 0.00 0.00 +0.028 A ATOM 7 C LIG 1 2.359 -0.986 1.890 0.00 0.00 +0.015 A ATOM 8 C LIG 1 2.245 -0.357 0.642 0.00 0.00 +0.037 A ATOM 9 C LIG 1 3.357 0.297 0.105 0.00 0.00 +0.015 A ATOM 10 C LIG 1 4.547 0.378 0.834 0.00 0.00 +0.028 A BRANCH 5 14 ATOM 11 C LIG 1 7.823 0.612 3.334 0.00 0.00 +0.168 A ATOM 12 C LIG 1 7.546 -0.452 4.242 0.00 0.00 +0.085 A ATOM 13 C LIG 1 6.258 -0.831 3.938 0.00 0.00 +0.138 A ATOM 14 N LIG 1 5.883 -0.144 2.807 0.00 0.00 -0.237 N ATOM 15 N LIG 1 6.852 0.709 2.399 0.00 0.00 -0.160 NA BRANCH 11 19 ATOM 16 N LIG 1 9.080 2.278 2.175 0.00 0.00 -0.324 N ATOM 17 H LIG 1 9.728 3.050 2.143 0.00 0.00 +0.145 HD ATOM 18 H LIG 1 8.387 2.156 1.449 0.00 0.00 +0.145 HD ATOM 19 C LIG 1 8.919 1.594 3.349 0.00 0.00 +0.263 C ATOM 20 O LIG 1 9.616 1.841 4.328 0.00 0.00 -0.269 OA ENDBRANCH 11 19 BRANCH 12 21 ATOM 21 N LIG 1 8.254 -1.039 5.279 0.00 0.00 -0.277 N ATOM 22 H LIG 1 7.718 -1.513 5.993 0.00 0.00 +0.155 HD ATOM 23 C LIG 1 9.615 -1.099 5.505 0.00 0.00 +0.270 C ATOM 24 O LIG 1 10.009 -1.393 6.635 0.00 0.00 -0.268 OA BRANCH 23 25 ATOM 25 C LIG 1 10.549 -0.931 4.399 0.00 0.00 +0.164 A ATOM 26 N LIG 1 10.249 -1.092 3.054 0.00 0.00 -0.204 NA ATOM 27 C LIG 1 11.367 -0.770 2.433 0.00 0.00 +0.228 A ATOM 28 O LIG 1 12.414 -0.499 3.270 0.00 0.00 -0.443 OA ATOM 29 C LIG 1 11.885 -0.621 4.519 0.00 0.00 +0.230 A BRANCH 27 30 ATOM 30 C LIG 1 11.607 -0.629 1.003 0.00 0.00 +0.042 A ATOM 31 C LIG 1 12.736 0.033 0.505 0.00 0.00 +0.056 A ATOM 32 C LIG 1 12.884 0.199 -0.866 0.00 0.00 +0.119 A ATOM 33 N LIG 1 11.973 -0.259 -1.742 0.00 0.00 -0.240 NA ATOM 34 C LIG 1 10.891 -0.901 -1.252 0.00 0.00 +0.113 A ATOM 35 C LIG 1 10.662 -1.104 0.094 0.00 0.00 +0.033 A BRANCH 32 36 ATOM 36 N LIG 1 13.939 0.910 -1.423 0.00 0.00 -0.329 N ATOM 37 H LIG 1 13.781 0.870 -2.430 0.00 0.00 +0.147 HD BRANCH 36 38 ATOM 38 C LIG 1 15.289 0.494 -1.077 0.00 0.00 +0.106 C BRANCH 38 39 ATOM 39 C LIG 1 15.702 -0.686 -1.910 0.00 0.00 +0.006 C ATOM 40 C LIG 1 16.100 -0.508 -3.355 0.00 0.00 +0.005 C ATOM 41 C LIG 1 17.142 -0.856 -2.329 0.00 0.00 +0.005 C ENDBRANCH 38 39 ENDBRANCH 36 38 ENDBRANCH 32 36 ENDBRANCH 27 30 ENDBRANCH 23 25 ENDBRANCH 12 21 ENDBRANCH 5 14 ENDBRANCH 1 8 BRANCH 2 42 ATOM 42 C LIG 1 0.638 1.826 -0.943 0.00 0.00 +0.132 C BRANCH 42 43 ATOM 43 C LIG 1 0.426 2.557 -2.274 0.00 0.00 +0.178 C BRANCH 43 44 ATOM 44 O LIG 1 -0.730 3.390 -2.324 0.00 0.00 -0.376 OA BRANCH 44 45 ATOM 45 C LIG 1 -2.009 2.765 -2.171 0.00 0.00 +0.188 C BRANCH 45 46 ATOM 46 C LIG 1 -2.272 1.565 -3.089 0.00 0.00 +0.188 C BRANCH 46 47 ATOM 47 O LIG 1 -1.813 0.345 -2.480 0.00 0.00 -0.376 OA BRANCH 47 48 ATOM 48 C LIG 1 -2.789 -0.229 -1.602 0.00 0.00 +0.178 C BRANCH 48 49 ATOM 49 C LIG 1 -3.710 -1.201 -2.346 0.00 0.00 +0.132 C BRANCH 49 50 ATOM 50 N LIG 1 -5.058 -1.185 -1.802 0.00 0.00 -0.309 N ATOM 51 H LIG 1 -5.256 -1.791 -1.019 0.00 0.00 +0.149 HD ATOM 52 C LIG 1 -6.017 -0.335 -2.307 0.00 0.00 +0.246 C ATOM 53 O LIG 1 -5.830 0.408 -3.264 0.00 0.00 -0.270 OA BRANCH 52 54 ATOM 54 C LIG 1 -7.343 -0.360 -1.653 0.00 0.00 +0.055 A ATOM 55 C LIG 1 -8.459 -0.068 -2.417 0.00 0.00 +0.126 A ATOM 56 N LIG 1 -9.725 -0.048 -1.930 0.00 0.00 -0.239 NA ATOM 57 C LIG 1 -9.929 -0.321 -0.614 0.00 0.00 +0.127 A ATOM 58 C LIG 1 -8.842 -0.596 0.216 0.00 0.00 +0.045 A ATOM 59 C LIG 1 -7.542 -0.623 -0.305 0.00 0.00 +0.018 A BRANCH 57 60 ATOM 60 N LIG 1 -11.290 -0.261 -0.152 0.00 0.00 -0.256 N ATOM 61 C LIG 1 -11.694 -0.778 1.076 0.00 0.00 +0.222 C ATOM 62 O LIG 1 -10.961 -1.351 1.883 0.00 0.00 -0.275 OA ATOM 63 C LIG 1 -13.127 -0.492 1.505 0.00 0.00 +0.112 C ATOM 64 C LIG 1 -14.174 -0.409 0.376 0.00 0.00 +0.057 C ATOM 65 C LIG 1 -14.388 -1.819 -0.201 0.00 0.00 +0.226 C ATOM 66 O LIG 1 -13.779 -2.802 0.223 0.00 0.00 -0.275 OA ATOM 67 N LIG 1 -15.285 -2.013 -1.215 0.00 0.00 -0.256 N ATOM 68 H LIG 1 -15.285 -3.022 -1.356 0.00 0.00 +0.157 HD ATOM 69 C LIG 1 -16.597 -1.635 -1.084 0.00 0.00 +0.219 C ATOM 70 O LIG 1 -17.490 -2.464 -0.942 0.00 0.00 -0.275 OA ATOM 71 C LIG 1 -16.867 -0.157 -1.186 0.00 0.00 +0.096 C ATOM 72 C LIG 1 -16.566 0.637 0.072 0.00 0.00 +0.010 C ATOM 73 C LIG 1 -15.498 0.081 1.012 0.00 0.00 +0.017 C ATOM 74 C LIG 1 -13.613 0.564 -0.658 0.00 0.00 +0.036 C ATOM 75 C LIG 1 -12.265 0.095 -1.185 0.00 0.00 +0.116 C ENDBRANCH 57 60 ENDBRANCH 52 54 ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 2 42 TORSDOF 20