REMARK Name = BDB045428 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 8.954 1.536 -0.626 0.00 0.00 +0.237 C ATOM 2 N LIG 1 7.893 1.637 0.249 0.00 0.00 -0.286 N ATOM 3 CA LIG 1 7.887 2.258 1.577 0.00 0.00 +0.164 C ATOM 4 C LIG 1 8.597 1.596 2.779 0.00 0.00 +0.234 C ATOM 5 N LIG 1 8.963 0.291 2.832 0.00 0.00 -0.302 N ATOM 6 H LIG 1 9.219 0.048 3.785 0.00 0.00 +0.150 HD ATOM 7 CA LIG 1 8.664 -0.862 1.965 0.00 0.00 +0.163 C ATOM 8 C LIG 1 7.287 -1.447 2.361 0.00 0.00 +0.234 C ATOM 9 N LIG 1 6.684 -2.217 1.392 0.00 0.00 -0.301 N ATOM 10 H LIG 1 7.280 -2.665 0.705 0.00 0.00 +0.150 HD ATOM 11 CA LIG 1 5.365 -2.843 1.602 0.00 0.00 +0.186 C ATOM 12 C LIG 1 4.614 -2.909 0.261 0.00 0.00 +0.069 C ATOM 13 C LIG 1 3.151 -3.294 0.326 0.00 0.00 -0.045 A ATOM 14 C LIG 1 2.673 -4.383 -0.411 0.00 0.00 +0.007 A ATOM 15 C LIG 1 1.310 -4.701 -0.406 0.00 0.00 +0.046 A ATOM 16 C LIG 1 0.414 -3.946 0.348 0.00 0.00 +0.121 A ATOM 17 O LIG 1 -0.906 -4.298 0.262 0.00 0.00 -0.486 OA ATOM 18 C LIG 1 -1.601 -4.328 1.517 0.00 0.00 +0.287 C ATOM 19 C LIG 1 -2.710 -3.336 1.577 0.00 0.00 +0.120 A ATOM 20 N LIG 1 -2.539 -2.123 2.193 0.00 0.00 -0.131 NA ATOM 21 N LIG 1 -3.693 -1.472 2.150 0.00 0.00 -0.065 NA ATOM 22 N LIG 1 -4.585 -2.258 1.522 0.00 0.00 -0.247 N ATOM 23 C LIG 1 -5.943 -1.800 1.399 0.00 0.00 +0.128 C ATOM 24 C LIG 1 -7.039 -2.862 1.395 0.00 0.00 +0.135 C ATOM 25 N LIG 1 -8.189 -2.153 0.855 0.00 0.00 -0.286 N ATOM 26 C LIG 1 -9.470 -2.491 1.235 0.00 0.00 +0.237 C ATOM 27 O LIG 1 -9.685 -3.511 1.897 0.00 0.00 -0.274 OA ATOM 28 CA LIG 1 -7.763 -0.997 0.046 0.00 0.00 +0.164 C ATOM 29 C LIG 1 -8.254 -1.089 -1.418 0.00 0.00 +0.234 C ATOM 30 N LIG 1 -8.319 0.011 -2.222 0.00 0.00 -0.302 N ATOM 31 H LIG 1 -8.595 -0.252 -3.162 0.00 0.00 +0.150 HD ATOM 32 CA LIG 1 -7.877 1.422 -2.054 0.00 0.00 +0.163 C ATOM 33 C LIG 1 -6.345 1.470 -2.316 0.00 0.00 +0.234 C ATOM 34 N LIG 1 -5.650 2.629 -2.423 0.00 0.00 -0.301 N ATOM 35 H LIG 1 -4.686 2.470 -2.710 0.00 0.00 +0.150 HD ATOM 36 CA LIG 1 -5.911 3.987 -1.941 0.00 0.00 +0.186 C ATOM 37 C LIG 1 -5.382 4.205 -0.505 0.00 0.00 +0.069 C ATOM 38 C LIG 1 -3.901 3.926 -0.333 0.00 0.00 -0.045 A ATOM 39 C LIG 1 -2.963 4.965 -0.316 0.00 0.00 +0.007 A ATOM 40 C LIG 1 -1.595 4.686 -0.197 0.00 0.00 +0.046 A ATOM 41 C LIG 1 -1.137 3.367 -0.105 0.00 0.00 +0.121 A ATOM 42 O LIG 1 0.222 3.218 0.013 0.00 0.00 -0.486 OA ATOM 43 C LIG 1 0.677 1.878 0.254 0.00 0.00 +0.287 C ATOM 44 C LIG 1 2.133 1.795 0.545 0.00 0.00 +0.120 A ATOM 45 N LIG 1 2.593 0.830 1.406 0.00 0.00 -0.131 NA ATOM 46 N LIG 1 3.912 0.909 1.454 0.00 0.00 -0.065 NA ATOM 47 N LIG 1 4.286 1.938 0.678 0.00 0.00 -0.247 N ATOM 48 C LIG 1 5.673 2.319 0.594 0.00 0.00 +0.128 C ATOM 49 C LIG 1 3.212 2.511 0.062 0.00 0.00 +0.137 A ATOM 50 C LIG 1 -2.067 2.329 -0.134 0.00 0.00 +0.046 A ATOM 51 C LIG 1 -3.434 2.607 -0.235 0.00 0.00 +0.007 A ATOM 52 O LIG 1 -5.698 0.433 -2.498 0.00 0.00 -0.274 OA ATOM 53 O LIG 1 -8.624 -2.166 -1.890 0.00 0.00 -0.274 OA ATOM 54 C LIG 1 -6.231 -1.032 0.112 0.00 0.00 +0.060 C ATOM 55 C LIG 1 -4.014 -3.431 1.127 0.00 0.00 +0.137 A ATOM 56 C LIG 1 0.875 -2.852 1.073 0.00 0.00 +0.046 A ATOM 57 C LIG 1 2.238 -2.536 1.071 0.00 0.00 +0.007 A ATOM 58 O LIG 1 6.742 -1.184 3.433 0.00 0.00 -0.274 OA ATOM 59 O LIG 1 8.773 2.271 3.799 0.00 0.00 -0.274 OA ATOM 60 C LIG 1 6.400 2.396 1.937 0.00 0.00 +0.060 C ATOM 61 C LIG 1 6.532 1.337 -0.189 0.00 0.00 +0.135 C ATOM 62 O LIG 1 8.816 1.003 -1.734 0.00 0.00 -0.274 OA ENDROOT BRANCH 11 63 ATOM 63 C LIG 1 5.600 -4.255 2.139 0.00 0.00 +0.326 C ATOM 64 O LIG 1 6.598 -4.937 1.959 0.00 0.00 -0.249 OA BRANCH 63 65 ATOM 65 OXT LIG 1 4.548 -4.762 2.819 0.00 0.00 -0.479 OA ATOM 66 HXT LIG 1 4.826 -5.666 3.064 0.00 0.00 +0.295 HD ENDBRANCH 63 65 ENDBRANCH 11 63 BRANCH 36 67 ATOM 67 C LIG 1 -5.292 5.018 -2.891 0.00 0.00 +0.326 C ATOM 68 O LIG 1 -4.591 4.805 -3.868 0.00 0.00 -0.249 OA BRANCH 67 69 ATOM 69 OXT LIG 1 -5.632 6.282 -2.562 0.00 0.00 -0.479 OA ATOM 70 HXT LIG 1 -5.192 6.864 -3.223 0.00 0.00 +0.295 HD ENDBRANCH 67 69 ENDBRANCH 36 67 BRANCH 32 71 ATOM 71 C LIG 1 -8.409 2.028 -0.744 0.00 0.00 +0.067 C BRANCH 71 72 ATOM 72 C LIG 1 -9.108 3.372 -0.775 0.00 0.00 -0.045 A ATOM 73 C LIG 1 -8.991 4.221 0.342 0.00 0.00 +0.012 A ATOM 74 C LIG 1 -9.693 5.433 0.424 0.00 0.00 -0.018 A ATOM 75 C LIG 1 -10.547 5.807 -0.636 0.00 0.00 -0.018 A ATOM 76 C LIG 1 -11.261 7.013 -0.550 0.00 0.00 +0.008 A ATOM 77 C LIG 1 -11.144 7.833 0.575 0.00 0.00 +0.001 A ATOM 78 C LIG 1 -10.305 7.461 1.622 0.00 0.00 +0.001 A ATOM 79 C LIG 1 -10.674 4.955 -1.746 0.00 0.00 +0.009 A ATOM 80 C LIG 1 -9.584 6.269 1.548 0.00 0.00 +0.008 A ATOM 81 C LIG 1 -9.975 3.748 -1.808 0.00 0.00 +0.004 A ENDBRANCH 71 72 ENDBRANCH 32 71 BRANCH 26 82 ATOM 82 CA LIG 1 -10.656 -1.605 0.775 0.00 0.00 +0.162 C BRANCH 82 83 ATOM 83 N LIG 1 -11.455 -2.461 -0.096 0.00 0.00 -0.302 N ATOM 84 H LIG 1 -11.476 -3.449 0.133 0.00 0.00 +0.150 HD ATOM 85 C LIG 1 -11.835 -2.067 -1.364 0.00 0.00 +0.230 C ATOM 86 O LIG 1 -11.679 -0.920 -1.785 0.00 0.00 -0.274 OA BRANCH 85 87 ATOM 87 CA LIG 1 -12.479 -3.195 -2.201 0.00 0.00 +0.137 C ATOM 88 CB LIG 1 -11.383 -4.113 -2.743 0.00 0.00 +0.034 C BRANCH 87 89 ATOM 89 N LIG 1 -13.237 -2.639 -3.346 0.00 0.00 -0.309 NA ATOM 90 H LIG 1 -12.687 -1.857 -3.713 0.00 0.00 +0.122 HD ATOM 91 C LIG 1 -14.535 -2.119 -2.930 0.00 0.00 +0.101 C ENDBRANCH 87 89 ENDBRANCH 85 87 ENDBRANCH 82 83 BRANCH 82 92 ATOM 92 CB LIG 1 -11.483 -1.120 1.991 0.00 0.00 +0.012 C ATOM 93 CG2 LIG 1 -12.728 -0.340 1.554 0.00 0.00 +0.009 C ATOM 94 CG1 LIG 1 -10.636 -0.231 2.910 0.00 0.00 +0.009 C ENDBRANCH 82 92 ENDBRANCH 26 82 BRANCH 1 95 ATOM 95 CA LIG 1 10.325 2.116 -0.209 0.00 0.00 +0.162 C BRANCH 95 97 ATOM 96 C LIG 1 12.504 0.917 -0.366 0.00 0.00 +0.230 C ATOM 97 N LIG 1 11.349 1.381 -0.952 0.00 0.00 -0.302 N ATOM 98 H LIG 1 11.139 1.177 -1.921 0.00 0.00 +0.150 HD ATOM 99 O LIG 1 12.757 1.123 0.823 0.00 0.00 -0.274 OA BRANCH 96 100 ATOM 100 CA LIG 1 13.514 0.236 -1.330 0.00 0.00 +0.137 C ATOM 101 CB LIG 1 12.896 -0.902 -2.132 0.00 0.00 +0.034 C BRANCH 100 103 ATOM 102 C LIG 1 15.915 -0.165 -1.240 0.00 0.00 +0.101 C ATOM 103 N LIG 1 14.649 -0.285 -0.535 0.00 0.00 -0.309 NA ATOM 104 H LIG 1 14.689 0.248 0.341 0.00 0.00 +0.122 HD ENDBRANCH 100 103 ENDBRANCH 96 100 ENDBRANCH 95 97 BRANCH 95 105 ATOM 105 CB LIG 1 10.396 3.640 -0.473 0.00 0.00 +0.012 C ATOM 106 CG2 LIG 1 11.604 4.271 0.227 0.00 0.00 +0.009 C ATOM 107 CG1 LIG 1 10.407 4.006 -1.963 0.00 0.00 +0.009 C ENDBRANCH 95 105 ENDBRANCH 1 95 BRANCH 7 108 ATOM 108 C LIG 1 9.783 -1.907 2.119 0.00 0.00 +0.067 C BRANCH 108 109 ATOM 109 C LIG 1 9.846 -2.983 1.060 0.00 0.00 -0.045 A ATOM 110 C LIG 1 9.925 -4.330 1.448 0.00 0.00 +0.012 A ATOM 111 C LIG 1 10.051 -5.361 0.501 0.00 0.00 -0.018 A ATOM 112 C LIG 1 10.099 -5.035 -0.871 0.00 0.00 -0.018 A ATOM 113 C LIG 1 10.242 -6.066 -1.817 0.00 0.00 +0.008 A ATOM 114 C LIG 1 10.335 -7.399 -1.411 0.00 0.00 +0.001 A ATOM 115 C LIG 1 10.282 -7.719 -0.058 0.00 0.00 +0.001 A ATOM 116 C LIG 1 10.017 -3.688 -1.256 0.00 0.00 +0.009 A ATOM 117 C LIG 1 10.142 -6.707 0.892 0.00 0.00 +0.008 A ATOM 118 C LIG 1 9.902 -2.672 -0.302 0.00 0.00 +0.004 A ENDBRANCH 108 109 ENDBRANCH 7 108 TORSDOF 18