REMARK Name = BDB055401 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.246 -1.078 -0.099 0.00 0.00 +0.234 C ATOM 2 N LIG 1 0.601 -2.198 0.415 0.00 0.00 -0.287 N ATOM 3 O LIG 1 0.908 0.062 0.238 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 4 ATOM 4 C LIG 1 0.926 -3.576 0.043 0.00 0.00 +0.143 C BRANCH 4 5 ATOM 5 C LIG 1 1.707 -4.334 1.091 0.00 0.00 -0.026 A ATOM 6 C LIG 1 2.828 -3.777 1.734 0.00 0.00 +0.054 A ATOM 7 C LIG 1 3.524 -4.561 2.634 0.00 0.00 +0.167 A ATOM 8 O LIG 1 4.627 -4.174 3.329 0.00 0.00 -0.453 OA ATOM 9 C LIG 1 4.927 -5.386 4.051 0.00 0.00 +0.466 C ATOM 10 O LIG 1 3.982 -6.451 3.812 0.00 0.00 -0.453 OA ATOM 11 C LIG 1 3.156 -5.857 2.910 0.00 0.00 +0.166 A ATOM 12 C LIG 1 2.063 -6.439 2.307 0.00 0.00 +0.050 A ATOM 13 C LIG 1 1.336 -5.670 1.389 0.00 0.00 +0.009 A ENDBRANCH 4 5 ENDBRANCH 2 4 BRANCH 1 14 ATOM 14 C LIG 1 2.341 -1.297 -1.167 0.00 0.00 +0.203 C BRANCH 14 16 ATOM 15 C LIG 1 4.029 0.337 -0.532 0.00 0.00 +0.233 C ATOM 16 N LIG 1 3.078 -0.069 -1.469 0.00 0.00 -0.289 N ATOM 17 O LIG 1 4.286 -0.366 0.449 0.00 0.00 -0.274 OA BRANCH 16 18 ATOM 18 C LIG 1 2.657 0.723 -2.631 0.00 0.00 +0.136 C BRANCH 18 19 ATOM 19 C LIG 1 1.316 1.435 -2.454 0.00 0.00 +0.174 C BRANCH 19 20 ATOM 20 O LIG 1 1.322 2.260 -1.297 0.00 0.00 -0.393 OA ATOM 21 H LIG 1 1.171 1.668 -0.529 0.00 0.00 +0.209 HD ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 16 18 BRANCH 15 22 ATOM 22 C LIG 1 4.774 1.668 -0.738 0.00 0.00 +0.201 C BRANCH 22 23 ATOM 23 N LIG 1 5.748 1.620 -1.867 0.00 0.00 -0.316 N BRANCH 23 24 ATOM 24 C LIG 1 6.008 2.763 -2.669 0.00 0.00 +0.014 C ATOM 25 C LIG 1 6.820 2.749 -3.741 0.00 0.00 +0.030 C BRANCH 24 26 ATOM 26 C LIG 1 5.313 4.097 -2.348 0.00 0.00 +0.132 C BRANCH 26 27 ATOM 27 N LIG 1 5.588 4.639 -1.012 0.00 0.00 -0.300 NA ATOM 28 H LIG 1 5.073 5.511 -0.919 0.00 0.00 +0.123 HD BRANCH 27 29 ATOM 29 C LIG 1 7.007 4.930 -0.832 0.00 0.00 +0.171 C BRANCH 29 31 ATOM 30 C LIG 1 7.387 6.256 1.455 0.00 0.00 +0.005 C ATOM 31 C LIG 1 7.203 5.662 0.426 0.00 0.00 -0.090 C ENDBRANCH 29 31 ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 24 26 ENDBRANCH 23 24 BRANCH 23 32 ATOM 32 C LIG 1 6.744 0.518 -1.752 0.00 0.00 +0.179 C BRANCH 32 33 ATOM 33 C LIG 1 8.007 0.850 -1.025 0.00 0.00 +0.122 A ATOM 34 O LIG 1 9.158 0.869 -1.761 0.00 0.00 -0.466 OA ATOM 35 C LIG 1 10.163 1.188 -0.910 0.00 0.00 +0.195 A ATOM 36 C LIG 1 9.685 1.366 0.366 0.00 0.00 +0.041 A ATOM 37 C LIG 1 8.292 1.142 0.293 0.00 0.00 +0.046 A ENDBRANCH 32 33 ENDBRANCH 23 32 ENDBRANCH 22 23 ENDBRANCH 15 22 ENDBRANCH 14 16 ENDBRANCH 1 14 BRANCH 2 38 ATOM 38 C LIG 1 -0.355 -2.010 1.519 0.00 0.00 +0.204 C BRANCH 38 39 ATOM 39 C LIG 1 -1.696 -2.744 1.338 0.00 0.00 +0.234 C ATOM 40 N LIG 1 -2.548 -2.358 0.307 0.00 0.00 -0.284 N ATOM 41 O LIG 1 -1.986 -3.670 2.107 0.00 0.00 -0.274 OA BRANCH 40 42 ATOM 42 C LIG 1 -2.241 -1.321 -0.678 0.00 0.00 +0.204 C BRANCH 42 43 ATOM 43 C LIG 1 -3.426 -0.445 -1.103 0.00 0.00 +0.233 C ATOM 44 N LIG 1 -3.841 0.580 -0.258 0.00 0.00 -0.291 N ATOM 45 O LIG 1 -4.004 -0.666 -2.170 0.00 0.00 -0.274 OA BRANCH 44 46 ATOM 46 C LIG 1 -3.384 0.781 1.122 0.00 0.00 +0.108 C BRANCH 46 47 ATOM 47 C LIG 1 -4.282 0.104 2.154 0.00 0.00 +0.020 C BRANCH 47 48 ATOM 48 C LIG 1 -3.607 -0.088 3.516 0.00 0.00 +0.016 C BRANCH 48 49 ATOM 49 C LIG 1 -3.200 1.225 4.180 0.00 0.00 +0.078 C BRANCH 49 50 ATOM 50 N LIG 1 -2.589 0.951 5.470 0.00 0.00 -0.330 NA ATOM 51 H LIG 1 -3.262 0.500 6.085 0.00 0.00 +0.118 HD ATOM 52 H LIG 1 -2.328 1.827 5.922 0.00 0.00 +0.118 HD ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 44 46 BRANCH 44 53 ATOM 53 C LIG 1 -4.913 1.449 -0.765 0.00 0.00 +0.203 C BRANCH 53 54 ATOM 54 C LIG 1 -6.319 0.815 -0.690 0.00 0.00 +0.234 C ATOM 55 N LIG 1 -7.282 1.212 -1.611 0.00 0.00 -0.284 N ATOM 56 O LIG 1 -6.614 0.025 0.217 0.00 0.00 -0.274 OA BRANCH 55 57 ATOM 57 C LIG 1 -8.605 0.594 -1.520 0.00 0.00 +0.203 C BRANCH 57 58 ATOM 58 C LIG 1 -9.460 1.309 -0.480 0.00 0.00 +0.228 C ATOM 59 O LIG 1 -10.162 2.283 -0.727 0.00 0.00 -0.274 OA ATOM 60 N LIG 1 -9.303 0.850 0.804 0.00 0.00 -0.328 N ATOM 61 H LIG 1 -9.728 1.417 1.527 0.00 0.00 +0.145 HD ATOM 62 H LIG 1 -8.402 0.426 1.021 0.00 0.00 +0.145 HD ENDBRANCH 57 58 ENDBRANCH 55 57 BRANCH 55 63 ATOM 63 C LIG 1 -7.073 2.194 -2.676 0.00 0.00 +0.182 C BRANCH 63 64 ATOM 64 C LIG 1 -7.005 3.576 -2.133 0.00 0.00 +0.122 A ATOM 65 O LIG 1 -5.757 4.105 -1.961 0.00 0.00 -0.466 OA ATOM 66 C LIG 1 -5.920 5.366 -1.489 0.00 0.00 +0.195 A ATOM 67 C LIG 1 -7.259 5.666 -1.371 0.00 0.00 +0.041 A ATOM 68 C LIG 1 -7.960 4.508 -1.776 0.00 0.00 +0.046 A ENDBRANCH 63 64 ENDBRANCH 55 63 ENDBRANCH 53 54 ENDBRANCH 44 53 ENDBRANCH 42 43 ENDBRANCH 40 42 BRANCH 40 69 ATOM 69 C LIG 1 -3.655 -3.269 -0.006 0.00 0.00 +0.182 C BRANCH 69 70 ATOM 70 C LIG 1 -3.158 -4.370 -0.875 0.00 0.00 +0.122 A ATOM 71 O LIG 1 -3.151 -4.142 -2.221 0.00 0.00 -0.466 OA ATOM 72 C LIG 1 -2.663 -5.263 -2.813 0.00 0.00 +0.195 A ATOM 73 C LIG 1 -2.346 -6.208 -1.866 0.00 0.00 +0.041 A ATOM 74 C LIG 1 -2.662 -5.631 -0.613 0.00 0.00 +0.046 A ENDBRANCH 69 70 ENDBRANCH 40 69 ENDBRANCH 38 39 ENDBRANCH 2 38 TORSDOF 33