REMARK Name = BDB055226 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.896 -1.496 -0.335 0.00 0.00 -0.302 N ATOM 2 H LIG 1 1.139 -0.655 -0.852 0.00 0.00 +0.150 HD ATOM 3 C LIG 1 -0.419 -1.759 -0.033 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -0.786 -2.803 0.505 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 1.972 -2.457 -0.104 0.00 0.00 +0.159 C BRANCH 5 8 ATOM 6 N LIG 1 3.678 -1.938 1.587 0.00 0.00 -0.302 N ATOM 7 H LIG 1 3.616 -2.916 1.848 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 3.168 -1.607 0.346 0.00 0.00 +0.234 C ATOM 9 O LIG 1 3.592 -0.661 -0.320 0.00 0.00 -0.274 OA BRANCH 6 10 ATOM 10 C LIG 1 4.833 -1.206 2.094 0.00 0.00 +0.162 C BRANCH 10 11 ATOM 11 C LIG 1 6.096 -1.748 1.399 0.00 0.00 +0.234 C ATOM 12 N LIG 1 7.068 -0.806 1.195 0.00 0.00 -0.302 N ATOM 13 H LIG 1 6.906 0.169 1.442 0.00 0.00 +0.150 HD ATOM 14 O LIG 1 6.213 -2.923 1.057 0.00 0.00 -0.274 OA BRANCH 12 15 ATOM 15 C LIG 1 8.300 -1.056 0.453 0.00 0.00 +0.165 C BRANCH 15 16 ATOM 16 C LIG 1 9.140 0.228 0.593 0.00 0.00 +0.234 C ATOM 17 N LIG 1 10.415 0.171 0.095 0.00 0.00 -0.304 N ATOM 18 H LIG 1 10.815 -0.697 -0.256 0.00 0.00 +0.149 HD ATOM 19 O LIG 1 8.678 1.249 1.112 0.00 0.00 -0.274 OA BRANCH 17 20 ATOM 20 C LIG 1 11.293 1.340 0.104 0.00 0.00 +0.139 C BRANCH 20 21 ATOM 21 C LIG 1 12.331 1.080 -0.993 0.00 0.00 +0.150 C ATOM 22 O LIG 1 12.738 -0.061 -1.232 0.00 0.00 -0.296 OA ATOM 23 C LIG 1 12.846 2.273 -1.753 0.00 0.00 +0.088 C ENDBRANCH 20 21 BRANCH 20 24 ATOM 24 C LIG 1 11.965 1.527 1.474 0.00 0.00 +0.030 C BRANCH 24 25 ATOM 25 C LIG 1 12.143 3.009 1.818 0.00 0.00 +0.003 C BRANCH 25 26 ATOM 26 C LIG 1 12.929 3.244 3.114 0.00 0.00 +0.015 C BRANCH 26 27 ATOM 27 C LIG 1 12.321 2.623 4.374 0.00 0.00 +0.077 C BRANCH 27 28 ATOM 28 N LIG 1 10.985 3.144 4.641 0.00 0.00 -0.330 NA ATOM 29 H LIG 1 10.633 2.752 5.514 0.00 0.00 +0.118 HD ATOM 30 H LIG 1 11.032 4.153 4.782 0.00 0.00 +0.118 HD ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 20 24 ENDBRANCH 17 20 ENDBRANCH 15 16 BRANCH 15 31 ATOM 31 C LIG 1 8.061 -1.428 -1.021 0.00 0.00 +0.086 C BRANCH 31 32 ATOM 32 C LIG 1 7.419 -0.349 -1.831 0.00 0.00 +0.038 A ATOM 33 N LIG 1 6.066 -0.099 -1.844 0.00 0.00 -0.348 N ATOM 34 H LIG 1 5.340 -0.573 -1.318 0.00 0.00 +0.166 HD ATOM 35 C LIG 1 5.853 0.948 -2.692 0.00 0.00 +0.196 A ATOM 36 N LIG 1 6.971 1.371 -3.237 0.00 0.00 -0.244 NA ATOM 37 C LIG 1 7.950 0.576 -2.708 0.00 0.00 +0.133 A ENDBRANCH 31 32 ENDBRANCH 15 31 ENDBRANCH 12 15 ENDBRANCH 10 11 BRANCH 10 38 ATOM 38 C LIG 1 4.963 -1.243 3.639 0.00 0.00 +0.015 C ATOM 39 C LIG 1 3.830 -0.428 4.274 0.00 0.00 +0.010 C BRANCH 38 41 ATOM 40 C LIG 1 5.355 -2.724 5.702 0.00 0.00 +0.004 C ATOM 41 C LIG 1 5.022 -2.679 4.213 0.00 0.00 +0.002 C ENDBRANCH 38 41 ENDBRANCH 10 38 ENDBRANCH 6 10 ENDBRANCH 5 8 BRANCH 5 42 ATOM 42 C LIG 1 2.291 -3.212 -1.396 0.00 0.00 +0.032 C BRANCH 42 43 ATOM 43 C LIG 1 3.342 -4.309 -1.196 0.00 0.00 +0.007 C BRANCH 43 44 ATOM 44 C LIG 1 3.657 -5.076 -2.488 0.00 0.00 +0.035 C BRANCH 44 45 ATOM 45 C LIG 1 4.281 -4.209 -3.553 0.00 0.00 -0.047 A ATOM 46 C LIG 1 5.593 -3.735 -3.407 0.00 0.00 +0.003 A ATOM 47 C LIG 1 6.159 -2.896 -4.370 0.00 0.00 +0.000 A ATOM 48 C LIG 1 5.416 -2.515 -5.486 0.00 0.00 +0.000 A ATOM 49 C LIG 1 4.113 -2.983 -5.647 0.00 0.00 +0.000 A ATOM 50 C LIG 1 3.549 -3.829 -4.689 0.00 0.00 +0.003 A ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 5 42 ENDBRANCH 1 5 BRANCH 3 51 ATOM 51 C LIG 1 -1.383 -0.600 -0.333 0.00 0.00 +0.165 C BRANCH 51 52 ATOM 52 N LIG 1 -2.728 -1.146 -0.482 0.00 0.00 -0.302 N ATOM 53 H LIG 1 -3.040 -1.815 0.211 0.00 0.00 +0.150 HD ATOM 54 C LIG 1 -3.608 -0.588 -1.389 0.00 0.00 +0.234 C ATOM 55 O LIG 1 -3.219 0.150 -2.296 0.00 0.00 -0.274 OA BRANCH 54 56 ATOM 56 C LIG 1 -5.093 -0.882 -1.103 0.00 0.00 +0.163 C BRANCH 56 57 ATOM 57 N LIG 1 -5.895 0.216 -1.633 0.00 0.00 -0.302 N ATOM 58 H LIG 1 -5.835 1.089 -1.118 0.00 0.00 +0.150 HD ATOM 59 C LIG 1 -6.207 0.363 -2.970 0.00 0.00 +0.234 C ATOM 60 O LIG 1 -5.978 -0.490 -3.823 0.00 0.00 -0.274 OA BRANCH 59 61 ATOM 61 C LIG 1 -6.739 1.763 -3.340 0.00 0.00 +0.162 C ATOM 62 N LIG 1 -7.335 2.465 -2.188 0.00 0.00 -0.288 N ATOM 63 C LIG 1 -8.544 2.034 -1.673 0.00 0.00 +0.237 C ATOM 64 O LIG 1 -9.164 1.110 -2.208 0.00 0.00 -0.274 OA ATOM 65 C LIG 1 -6.729 3.779 -2.000 0.00 0.00 +0.109 C ATOM 66 C LIG 1 -6.028 4.055 -3.320 0.00 0.00 +0.021 C ATOM 67 C LIG 1 -5.580 2.670 -3.766 0.00 0.00 +0.033 C BRANCH 63 68 ATOM 68 C LIG 1 -9.088 2.729 -0.400 0.00 0.00 +0.165 C BRANCH 68 69 ATOM 69 N LIG 1 -10.515 2.356 -0.307 0.00 0.00 -0.302 N ATOM 70 H LIG 1 -11.007 2.539 -1.173 0.00 0.00 +0.150 HD ATOM 71 C LIG 1 -11.024 1.301 0.425 0.00 0.00 +0.231 C ATOM 72 O LIG 1 -10.463 0.827 1.409 0.00 0.00 -0.274 OA BRANCH 71 73 ATOM 73 C LIG 1 -12.361 0.754 -0.113 0.00 0.00 +0.140 C ATOM 74 N LIG 1 -13.077 -0.014 0.923 0.00 0.00 -0.306 NA ATOM 75 H LIG 1 -12.599 -0.899 1.089 0.00 0.00 +0.123 HD ATOM 76 C LIG 1 -14.416 -0.210 0.389 0.00 0.00 +0.081 C ATOM 77 C LIG 1 -14.746 1.137 -0.238 0.00 0.00 +0.017 C ATOM 78 C LIG 1 -13.397 1.808 -0.485 0.00 0.00 +0.029 C ENDBRANCH 71 73 ENDBRANCH 68 69 BRANCH 68 79 ATOM 79 C LIG 1 -8.168 2.428 0.795 0.00 0.00 +0.086 C BRANCH 79 80 ATOM 80 C LIG 1 -8.469 3.254 1.997 0.00 0.00 +0.038 A ATOM 81 N LIG 1 -9.464 2.926 2.887 0.00 0.00 -0.348 N ATOM 82 H LIG 1 -10.074 2.116 2.808 0.00 0.00 +0.166 HD ATOM 83 C LIG 1 -9.464 3.869 3.872 0.00 0.00 +0.196 A ATOM 84 N LIG 1 -8.529 4.771 3.675 0.00 0.00 -0.244 NA ATOM 85 C LIG 1 -7.912 4.407 2.504 0.00 0.00 +0.133 A ENDBRANCH 79 80 ENDBRANCH 68 79 ENDBRANCH 63 68 ENDBRANCH 59 61 ENDBRANCH 56 57 BRANCH 56 86 ATOM 86 C LIG 1 -5.498 -2.315 -1.484 0.00 0.00 +0.067 C BRANCH 86 87 ATOM 87 C LIG 1 -6.772 -2.752 -0.791 0.00 0.00 -0.045 A ATOM 88 C LIG 1 -6.721 -3.590 0.329 0.00 0.00 +0.004 A ATOM 89 C LIG 1 -7.897 -3.970 0.980 0.00 0.00 +0.000 A ATOM 90 C LIG 1 -9.129 -3.520 0.513 0.00 0.00 +0.000 A ATOM 91 C LIG 1 -9.192 -2.689 -0.599 0.00 0.00 +0.000 A ATOM 92 C LIG 1 -8.020 -2.312 -1.253 0.00 0.00 +0.004 A ENDBRANCH 86 87 ENDBRANCH 56 86 ENDBRANCH 54 56 ENDBRANCH 51 52 BRANCH 51 93 ATOM 93 C LIG 1 -1.294 0.426 0.823 0.00 0.00 +0.086 C BRANCH 93 94 ATOM 94 C LIG 1 -2.426 1.405 0.890 0.00 0.00 +0.038 A ATOM 95 N LIG 1 -3.229 1.544 1.997 0.00 0.00 -0.348 N ATOM 96 H LIG 1 -3.151 1.041 2.872 0.00 0.00 +0.166 HD ATOM 97 C LIG 1 -4.181 2.477 1.704 0.00 0.00 +0.196 A ATOM 98 N LIG 1 -4.054 2.933 0.480 0.00 0.00 -0.244 NA ATOM 99 C LIG 1 -2.935 2.311 -0.018 0.00 0.00 +0.133 A ENDBRANCH 93 94 ENDBRANCH 51 93 ENDBRANCH 3 51 TORSDOF 35