REMARK Name = BDB045427 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -9.413 -1.049 0.437 0.00 0.00 +0.237 C ATOM 2 N LIG 1 -8.139 -1.498 0.197 0.00 0.00 -0.286 N ATOM 3 CA LIG 1 -7.024 -0.569 0.126 0.00 0.00 +0.164 C ATOM 4 C LIG 1 -6.947 -0.024 -1.313 0.00 0.00 +0.234 C ATOM 5 N LIG 1 -7.138 1.274 -1.639 0.00 0.00 -0.302 N ATOM 6 H LIG 1 -6.954 1.394 -2.632 0.00 0.00 +0.150 HD ATOM 7 CA LIG 1 -7.093 2.511 -0.848 0.00 0.00 +0.163 C ATOM 8 C LIG 1 -5.695 2.664 -0.220 0.00 0.00 +0.234 C ATOM 9 N LIG 1 -4.986 3.816 -0.372 0.00 0.00 -0.301 N ATOM 10 H LIG 1 -4.033 3.686 -0.045 0.00 0.00 +0.150 HD ATOM 11 CA LIG 1 -5.231 4.965 -1.258 0.00 0.00 +0.186 C ATOM 12 C LIG 1 -4.503 6.233 -0.750 0.00 0.00 +0.069 C ATOM 13 C LIG 1 -3.026 6.005 -0.518 0.00 0.00 -0.045 A ATOM 14 C LIG 1 -2.553 5.632 0.752 0.00 0.00 +0.007 A ATOM 15 C LIG 1 -1.235 5.203 0.917 0.00 0.00 +0.046 A ATOM 16 C LIG 1 -0.361 5.156 -0.168 0.00 0.00 +0.121 A ATOM 17 O LIG 1 0.875 4.620 0.089 0.00 0.00 -0.486 OA ATOM 18 C LIG 1 1.657 4.306 -1.068 0.00 0.00 +0.287 C ATOM 19 C LIG 1 2.880 3.520 -0.757 0.00 0.00 +0.120 A ATOM 20 N LIG 1 3.730 3.177 -1.779 0.00 0.00 -0.131 NA ATOM 21 N LIG 1 4.752 2.516 -1.263 0.00 0.00 -0.065 NA ATOM 22 N LIG 1 4.571 2.451 0.067 0.00 0.00 -0.247 N ATOM 23 C LIG 1 5.601 1.929 0.927 0.00 0.00 +0.128 C ATOM 24 C LIG 1 7.024 1.975 0.361 0.00 0.00 +0.135 C ATOM 25 N LIG 1 7.740 0.777 0.852 0.00 0.00 -0.286 N ATOM 26 C LIG 1 9.057 1.022 1.282 0.00 0.00 +0.237 C ATOM 27 O LIG 1 9.488 2.173 1.413 0.00 0.00 -0.274 OA ATOM 28 CA LIG 1 6.846 0.079 1.775 0.00 0.00 +0.164 C ATOM 29 C LIG 1 6.837 -1.442 2.039 0.00 0.00 +0.234 C ATOM 30 N LIG 1 7.080 -2.390 1.107 0.00 0.00 -0.302 N ATOM 31 H LIG 1 6.901 -3.334 1.464 0.00 0.00 +0.150 HD ATOM 32 CA LIG 1 7.182 -2.307 -0.347 0.00 0.00 +0.163 C ATOM 33 C LIG 1 5.829 -2.143 -1.102 0.00 0.00 +0.234 C ATOM 34 N LIG 1 4.619 -2.578 -0.652 0.00 0.00 -0.301 N ATOM 35 H LIG 1 3.933 -2.546 -1.402 0.00 0.00 +0.150 HD ATOM 36 CA LIG 1 4.126 -3.081 0.634 0.00 0.00 +0.186 C ATOM 37 C LIG 1 2.642 -2.755 0.920 0.00 0.00 +0.069 C ATOM 38 C LIG 1 1.581 -3.108 -0.097 0.00 0.00 -0.045 A ATOM 39 C LIG 1 0.752 -4.224 0.076 0.00 0.00 +0.007 A ATOM 40 C LIG 1 -0.313 -4.489 -0.800 0.00 0.00 +0.046 A ATOM 41 C LIG 1 -0.556 -3.642 -1.869 0.00 0.00 +0.121 A ATOM 42 O LIG 1 -1.572 -3.705 -2.767 0.00 0.00 -0.486 OA ATOM 43 C LIG 1 -2.509 -4.790 -2.740 0.00 0.00 +0.287 C ATOM 44 C LIG 1 -3.798 -4.418 -2.097 0.00 0.00 +0.120 A ATOM 45 N LIG 1 -4.993 -4.812 -2.653 0.00 0.00 -0.131 NA ATOM 46 N LIG 1 -5.971 -4.365 -1.879 0.00 0.00 -0.065 NA ATOM 47 N LIG 1 -5.426 -3.551 -0.959 0.00 0.00 -0.247 N ATOM 48 C LIG 1 -6.233 -2.906 0.055 0.00 0.00 +0.128 C ATOM 49 C LIG 1 -4.061 -3.697 -0.948 0.00 0.00 +0.137 A ATOM 50 C LIG 1 0.288 -2.547 -2.070 0.00 0.00 +0.046 A ATOM 51 C LIG 1 1.341 -2.277 -1.199 0.00 0.00 +0.007 A ATOM 52 O LIG 1 5.850 -1.706 -2.257 0.00 0.00 -0.274 OA ATOM 53 O LIG 1 6.349 -1.846 3.107 0.00 0.00 -0.274 OA ATOM 54 C LIG 1 5.438 0.471 1.305 0.00 0.00 +0.060 C ATOM 55 C LIG 1 3.389 3.031 0.428 0.00 0.00 +0.137 A ATOM 56 C LIG 1 -0.799 5.622 -1.408 0.00 0.00 +0.046 A ATOM 57 C LIG 1 -2.120 6.046 -1.582 0.00 0.00 +0.007 A ATOM 58 O LIG 1 -5.194 1.758 0.457 0.00 0.00 -0.274 OA ATOM 59 O LIG 1 -6.727 -0.791 -2.260 0.00 0.00 -0.274 OA ATOM 60 C LIG 1 -5.808 -1.459 0.396 0.00 0.00 +0.060 C ATOM 61 C LIG 1 -7.734 -2.820 -0.261 0.00 0.00 +0.135 C ATOM 62 O LIG 1 -9.614 0.053 0.962 0.00 0.00 -0.274 OA ENDROOT BRANCH 11 63 ATOM 63 C LIG 1 -4.810 4.598 -2.683 0.00 0.00 +0.326 C ATOM 64 O LIG 1 -4.406 3.503 -3.056 0.00 0.00 -0.249 OA BRANCH 63 65 ATOM 65 OXT LIG 1 -4.988 5.590 -3.579 0.00 0.00 -0.479 OA ATOM 66 HXT LIG 1 -4.692 5.196 -4.429 0.00 0.00 +0.295 HD ENDBRANCH 63 65 ENDBRANCH 11 63 BRANCH 36 67 ATOM 67 C LIG 1 4.523 -4.535 0.864 0.00 0.00 +0.326 C ATOM 68 O LIG 1 5.673 -4.908 1.067 0.00 0.00 -0.249 OA BRANCH 67 69 ATOM 69 OXT LIG 1 3.541 -5.433 0.742 0.00 0.00 -0.479 OA ATOM 70 HXT LIG 1 3.971 -6.309 0.868 0.00 0.00 +0.295 HD ENDBRANCH 67 69 ENDBRANCH 36 67 BRANCH 32 71 ATOM 71 C LIG 1 7.850 -3.572 -0.958 0.00 0.00 +0.067 C BRANCH 71 72 ATOM 72 C LIG 1 9.332 -3.807 -0.744 0.00 0.00 -0.045 A ATOM 73 C LIG 1 10.108 -4.277 -1.821 0.00 0.00 +0.012 A ATOM 74 C LIG 1 11.484 -4.540 -1.686 0.00 0.00 -0.018 A ATOM 75 C LIG 1 12.111 -4.296 -0.448 0.00 0.00 -0.018 A ATOM 76 C LIG 1 13.495 -4.490 -0.322 0.00 0.00 +0.008 A ATOM 77 C LIG 1 14.246 -4.964 -1.393 0.00 0.00 +0.001 A ATOM 78 C LIG 1 13.624 -5.251 -2.604 0.00 0.00 +0.001 A ATOM 79 C LIG 1 11.329 -3.874 0.637 0.00 0.00 +0.009 A ATOM 80 C LIG 1 12.252 -5.032 -2.755 0.00 0.00 +0.008 A ATOM 81 C LIG 1 9.952 -3.667 0.497 0.00 0.00 +0.004 A ENDBRANCH 71 72 ENDBRANCH 32 71 BRANCH 26 82 ATOM 82 CA LIG 1 10.024 -0.188 1.254 0.00 0.00 +0.162 C BRANCH 82 83 ATOM 83 C LIG 1 10.845 -0.358 2.551 0.00 0.00 +0.018 C ATOM 84 C LIG 1 9.954 -0.739 3.750 0.00 0.00 +0.006 C ATOM 85 C LIG 1 10.804 -1.054 4.982 0.00 0.00 +0.000 C ATOM 86 C LIG 1 11.751 0.089 5.336 0.00 0.00 +0.000 C ATOM 87 C LIG 1 12.600 0.513 4.138 0.00 0.00 +0.000 C ATOM 88 C LIG 1 11.718 0.849 2.937 0.00 0.00 +0.006 C ENDBRANCH 82 83 BRANCH 82 89 ATOM 89 N LIG 1 10.775 -0.007 -0.005 0.00 0.00 -0.302 N ATOM 90 H LIG 1 10.297 0.531 -0.724 0.00 0.00 +0.150 HD ATOM 91 C LIG 1 12.090 -0.318 -0.256 0.00 0.00 +0.230 C ATOM 92 O LIG 1 12.864 -0.762 0.580 0.00 0.00 -0.274 OA BRANCH 91 93 ATOM 93 CA LIG 1 12.547 0.068 -1.691 0.00 0.00 +0.137 C ATOM 94 CB LIG 1 11.919 -0.862 -2.728 0.00 0.00 +0.034 C BRANCH 93 95 ATOM 95 N LIG 1 14.021 -0.002 -1.833 0.00 0.00 -0.309 NA ATOM 96 H LIG 1 14.327 -0.851 -1.343 0.00 0.00 +0.122 HD ATOM 97 C LIG 1 14.675 1.141 -1.203 0.00 0.00 +0.101 C ENDBRANCH 93 95 ENDBRANCH 91 93 ENDBRANCH 82 89 ENDBRANCH 26 82 BRANCH 1 98 ATOM 98 CA LIG 1 -10.601 -1.911 -0.053 0.00 0.00 +0.162 C BRANCH 98 99 ATOM 99 C LIG 1 -10.863 -1.601 -1.542 0.00 0.00 +0.018 C ATOM 100 C LIG 1 -11.372 -0.175 -1.818 0.00 0.00 +0.006 C ATOM 101 C LIG 1 -11.398 0.124 -3.318 0.00 0.00 +0.000 C ATOM 102 C LIG 1 -11.761 -1.089 -4.176 0.00 0.00 +0.000 C ATOM 103 C LIG 1 -12.569 -2.119 -3.398 0.00 0.00 +0.000 C ATOM 104 C LIG 1 -11.818 -2.638 -2.169 0.00 0.00 +0.006 C ENDBRANCH 98 99 BRANCH 98 106 ATOM 105 C LIG 1 -11.889 -2.264 2.003 0.00 0.00 +0.230 C ATOM 106 N LIG 1 -11.739 -1.592 0.804 0.00 0.00 -0.302 N ATOM 107 H LIG 1 -12.021 -0.619 0.813 0.00 0.00 +0.150 HD ATOM 108 O LIG 1 -11.275 -3.302 2.269 0.00 0.00 -0.274 OA BRANCH 105 109 ATOM 109 CA LIG 1 -12.929 -1.647 2.967 0.00 0.00 +0.137 C ATOM 110 CB LIG 1 -12.295 -1.558 4.359 0.00 0.00 +0.034 C BRANCH 109 112 ATOM 111 C LIG 1 -15.241 -1.972 3.694 0.00 0.00 +0.101 C ATOM 112 N LIG 1 -14.127 -2.501 2.926 0.00 0.00 -0.309 NA ATOM 113 H LIG 1 -13.879 -3.433 3.266 0.00 0.00 +0.122 HD ENDBRANCH 109 112 ENDBRANCH 105 109 ENDBRANCH 98 106 ENDBRANCH 1 98 BRANCH 7 114 ATOM 114 C LIG 1 -8.202 2.705 0.186 0.00 0.00 +0.067 C BRANCH 114 115 ATOM 115 C LIG 1 -8.384 4.168 0.524 0.00 0.00 -0.045 A ATOM 116 C LIG 1 -9.213 4.981 -0.266 0.00 0.00 +0.012 A ATOM 117 C LIG 1 -9.299 6.365 -0.045 0.00 0.00 -0.018 A ATOM 118 C LIG 1 -8.542 6.948 0.995 0.00 0.00 -0.018 A ATOM 119 C LIG 1 -8.610 8.335 1.198 0.00 0.00 +0.008 A ATOM 120 C LIG 1 -9.416 9.138 0.391 0.00 0.00 +0.001 A ATOM 121 C LIG 1 -10.170 8.562 -0.624 0.00 0.00 +0.001 A ATOM 122 C LIG 1 -7.741 6.130 1.802 0.00 0.00 +0.009 A ATOM 123 C LIG 1 -10.112 7.184 -0.842 0.00 0.00 +0.008 A ATOM 124 C LIG 1 -7.663 4.754 1.572 0.00 0.00 +0.004 A ENDBRANCH 114 115 ENDBRANCH 7 114 TORSDOF 18