REMARK Name = BDB003497 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.278 7.346 -2.801 0.00 0.00 +0.221 A ATOM 2 N LIG 1 1.980 6.556 -3.600 0.00 0.00 -0.181 NA ATOM 3 C LIG 1 2.512 5.480 -3.049 0.00 0.00 +0.224 A ATOM 4 N LIG 1 2.346 5.187 -1.766 0.00 0.00 -0.181 NA ATOM 5 C LIG 1 1.601 6.003 -1.025 0.00 0.00 +0.224 A ATOM 6 N LIG 1 1.056 7.108 -1.519 0.00 0.00 -0.181 NA ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 1.368 5.660 0.315 0.00 0.00 -0.296 N ATOM 8 C LIG 1 0.040 6.060 0.841 0.00 0.00 +0.127 C ATOM 9 C LIG 1 -0.796 4.840 1.307 0.00 0.00 +0.126 C ATOM 10 N LIG 1 -0.672 3.721 0.367 0.00 0.00 -0.298 N ATOM 11 C LIG 1 -1.794 3.203 -0.245 0.00 0.00 +0.216 C ATOM 12 O LIG 1 -2.933 3.484 0.137 0.00 0.00 -0.276 OA ATOM 13 C LIG 1 0.711 3.289 0.103 0.00 0.00 +0.126 C ATOM 14 C LIG 1 1.761 4.276 0.656 0.00 0.00 +0.127 C BRANCH 11 15 ATOM 15 C LIG 1 -1.608 2.322 -1.468 0.00 0.00 +0.096 C BRANCH 15 16 ATOM 16 C LIG 1 -1.079 0.916 -1.190 0.00 0.00 +0.009 C BRANCH 16 17 ATOM 17 C LIG 1 0.011 0.547 -2.199 0.00 0.00 +0.000 C BRANCH 17 18 ATOM 18 C LIG 1 0.499 -0.896 -2.113 0.00 0.00 +0.000 C BRANCH 18 19 ATOM 19 C LIG 1 1.048 -1.280 -0.739 0.00 0.00 +0.000 C BRANCH 19 20 ATOM 20 C LIG 1 1.922 -2.535 -0.800 0.00 0.00 +0.000 C BRANCH 20 21 ATOM 21 C LIG 1 3.329 -2.269 -1.363 0.00 0.00 +0.000 C BRANCH 21 22 ATOM 22 C LIG 1 4.455 -2.468 -0.334 0.00 0.00 +0.002 C BRANCH 22 23 ATOM 23 C LIG 1 5.271 -1.203 -0.039 0.00 0.00 +0.019 C BRANCH 23 24 ATOM 24 C LIG 1 4.506 -0.102 0.692 0.00 0.00 +0.104 C BRANCH 24 25 ATOM 25 N LIG 1 4.112 -0.489 2.037 0.00 0.00 -0.314 N ATOM 26 H LIG 1 4.835 -0.900 2.616 0.00 0.00 +0.149 HD ATOM 27 C LIG 1 3.029 0.114 2.666 0.00 0.00 +0.238 C ATOM 28 O LIG 1 2.277 0.868 2.049 0.00 0.00 -0.273 OA BRANCH 27 29 ATOM 29 C LIG 1 2.909 -0.176 4.169 0.00 0.00 +0.197 C BRANCH 29 30 ATOM 30 N LIG 1 1.889 0.634 4.828 0.00 0.00 -0.239 N ATOM 31 N LIG 1 2.180 1.230 6.001 0.00 0.00 -0.065 NA ATOM 32 N LIG 1 1.076 1.823 6.437 0.00 0.00 -0.134 NA ATOM 33 C LIG 1 0.080 1.611 5.522 0.00 0.00 +0.083 A ATOM 34 C LIG 1 0.596 0.883 4.468 0.00 0.00 +0.134 A BRANCH 33 35 ATOM 35 C LIG 1 -1.282 2.166 5.752 0.00 0.00 +0.059 C BRANCH 35 36 ATOM 36 C LIG 1 -2.105 2.342 4.474 0.00 0.00 +0.006 C BRANCH 36 37 ATOM 37 C LIG 1 -3.419 3.087 4.745 0.00 0.00 +0.002 C BRANCH 37 38 ATOM 38 C LIG 1 -4.184 3.413 3.458 0.00 0.00 +0.015 C BRANCH 38 39 ATOM 39 C LIG 1 -4.826 2.183 2.814 0.00 0.00 +0.077 C BRANCH 39 40 ATOM 40 N LIG 1 -5.383 2.506 1.506 0.00 0.00 -0.330 NA ATOM 41 H LIG 1 -4.607 2.825 0.904 0.00 0.00 +0.118 HD ATOM 42 H LIG 1 -6.007 3.304 1.582 0.00 0.00 +0.118 HD ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 33 35 ENDBRANCH 29 30 BRANCH 29 43 ATOM 43 C LIG 1 2.861 -1.687 4.550 0.00 0.00 +0.019 C ATOM 44 C LIG 1 3.363 -1.894 5.992 0.00 0.00 +0.010 C BRANCH 43 45 ATOM 45 C LIG 1 1.496 -2.392 4.408 0.00 0.00 +0.002 C ATOM 46 C LIG 1 1.007 -2.517 2.977 0.00 0.00 +0.004 C ENDBRANCH 43 45 ENDBRANCH 29 43 ENDBRANCH 27 29 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 11 15 ENDBRANCH 5 7 BRANCH 3 47 ATOM 47 N LIG 1 3.252 4.605 -3.835 0.00 0.00 -0.296 N ATOM 48 C LIG 1 3.235 4.774 -5.291 0.00 0.00 +0.127 C ATOM 49 C LIG 1 2.429 3.653 -5.972 0.00 0.00 +0.126 C ATOM 50 N LIG 1 2.853 2.301 -5.566 0.00 0.00 -0.298 N ATOM 51 C LIG 1 2.417 1.122 -6.150 0.00 0.00 +0.216 C ATOM 52 O LIG 1 2.783 0.018 -5.745 0.00 0.00 -0.276 OA ATOM 53 C LIG 1 3.768 2.234 -4.415 0.00 0.00 +0.126 C ATOM 54 C LIG 1 3.368 3.233 -3.317 0.00 0.00 +0.127 C BRANCH 51 55 ATOM 55 C LIG 1 1.408 1.214 -7.286 0.00 0.00 +0.096 C BRANCH 55 56 ATOM 56 C LIG 1 -0.019 1.402 -6.766 0.00 0.00 +0.009 C BRANCH 56 57 ATOM 57 C LIG 1 -0.880 0.134 -6.790 0.00 0.00 +0.000 C BRANCH 57 58 ATOM 58 C LIG 1 -0.262 -1.048 -6.044 0.00 0.00 +0.000 C BRANCH 58 59 ATOM 59 C LIG 1 -1.292 -2.137 -5.738 0.00 0.00 +0.000 C BRANCH 59 60 ATOM 60 C LIG 1 -0.621 -3.347 -5.088 0.00 0.00 +0.000 C BRANCH 60 61 ATOM 61 C LIG 1 -1.613 -4.355 -4.501 0.00 0.00 +0.000 C BRANCH 61 62 ATOM 62 C LIG 1 -2.249 -3.849 -3.201 0.00 0.00 +0.002 C BRANCH 62 63 ATOM 63 C LIG 1 -3.121 -4.886 -2.484 0.00 0.00 +0.019 C BRANCH 63 64 ATOM 64 C LIG 1 -2.398 -6.156 -2.037 0.00 0.00 +0.104 C BRANCH 64 65 ATOM 65 N LIG 1 -1.275 -5.891 -1.156 0.00 0.00 -0.313 N ATOM 66 H LIG 1 -0.678 -5.104 -1.383 0.00 0.00 +0.149 HD ATOM 67 C LIG 1 -0.707 -6.920 -0.418 0.00 0.00 +0.240 C ATOM 68 O LIG 1 -1.181 -8.055 -0.399 0.00 0.00 -0.273 OA BRANCH 67 69 ATOM 69 C LIG 1 0.571 -6.532 0.309 0.00 0.00 +0.219 C BRANCH 69 70 ATOM 70 N LIG 1 0.656 -7.099 1.648 0.00 0.00 -0.237 N ATOM 71 N LIG 1 1.845 -7.133 2.290 0.00 0.00 -0.065 NA ATOM 72 N LIG 1 1.645 -7.652 3.494 0.00 0.00 -0.134 NA ATOM 73 C LIG 1 0.303 -7.871 3.644 0.00 0.00 +0.083 A ATOM 74 C LIG 1 -0.344 -7.500 2.486 0.00 0.00 +0.134 A BRANCH 73 75 ATOM 75 C LIG 1 -0.254 -8.419 4.905 0.00 0.00 +0.059 C BRANCH 75 76 ATOM 76 C LIG 1 -0.560 -7.346 5.953 0.00 0.00 +0.006 C BRANCH 76 77 ATOM 77 C LIG 1 0.649 -6.556 6.469 0.00 0.00 +0.002 C BRANCH 77 78 ATOM 78 C LIG 1 1.705 -7.431 7.149 0.00 0.00 +0.015 C BRANCH 78 79 ATOM 79 C LIG 1 2.909 -6.641 7.665 0.00 0.00 +0.077 C BRANCH 79 80 ATOM 80 N LIG 1 2.566 -5.753 8.771 0.00 0.00 -0.330 NA ATOM 81 H LIG 1 3.403 -5.253 9.066 0.00 0.00 +0.118 HD ATOM 82 H LIG 1 1.913 -5.038 8.455 0.00 0.00 +0.118 HD ENDBRANCH 79 80 ENDBRANCH 78 79 ENDBRANCH 77 78 ENDBRANCH 76 77 ENDBRANCH 75 76 ENDBRANCH 73 75 ENDBRANCH 69 70 BRANCH 69 83 ATOM 83 C LIG 1 1.749 -6.927 -0.595 0.00 0.00 +0.192 C BRANCH 83 84 ATOM 84 O LIG 1 2.661 -5.830 -0.721 0.00 0.00 -0.392 OA ATOM 85 H LIG 1 3.536 -6.215 -0.914 0.00 0.00 +0.210 HD ENDBRANCH 83 84 ENDBRANCH 69 83 ENDBRANCH 67 69 ENDBRANCH 64 65 ENDBRANCH 63 64 ENDBRANCH 62 63 ENDBRANCH 61 62 ENDBRANCH 60 61 ENDBRANCH 59 60 ENDBRANCH 58 59 ENDBRANCH 57 58 ENDBRANCH 56 57 ENDBRANCH 55 56 ENDBRANCH 51 55 ENDBRANCH 3 47 BRANCH 1 86 ATOM 86 N LIG 1 0.660 8.473 -3.326 0.00 0.00 -0.311 N ATOM 87 H LIG 1 -0.029 8.801 -2.660 0.00 0.00 +0.149 HD BRANCH 86 88 ATOM 88 C LIG 1 0.231 8.380 -4.718 0.00 0.00 +0.132 C BRANCH 88 89 ATOM 89 C LIG 1 -0.893 7.351 -4.944 0.00 0.00 +0.178 C BRANCH 89 90 ATOM 90 O LIG 1 -2.190 7.931 -5.068 0.00 0.00 -0.376 OA BRANCH 90 91 ATOM 91 C LIG 1 -2.723 8.583 -3.913 0.00 0.00 +0.188 C BRANCH 91 92 ATOM 92 C LIG 1 -2.896 7.705 -2.671 0.00 0.00 +0.188 C BRANCH 92 93 ATOM 93 O LIG 1 -3.764 6.604 -2.947 0.00 0.00 -0.375 OA BRANCH 93 94 ATOM 94 C LIG 1 -4.220 5.988 -1.739 0.00 0.00 +0.188 C BRANCH 94 95 ATOM 95 C LIG 1 -4.943 4.678 -2.042 0.00 0.00 +0.189 C BRANCH 95 96 ATOM 96 O LIG 1 -6.200 4.940 -2.679 0.00 0.00 -0.365 OA BRANCH 96 97 ATOM 97 C LIG 1 -7.013 3.767 -2.783 0.00 0.00 +0.248 C BRANCH 97 99 ATOM 98 C LIG 1 -6.083 2.033 -4.588 0.00 0.00 +0.006 C ATOM 99 C LIG 1 -6.502 2.831 -3.791 0.00 0.00 -0.077 C ENDBRANCH 97 99 ENDBRANCH 96 97 ENDBRANCH 95 96 ENDBRANCH 94 95 ENDBRANCH 93 94 ENDBRANCH 92 93 ENDBRANCH 91 92 ENDBRANCH 90 91 ENDBRANCH 89 90 ENDBRANCH 88 89 ENDBRANCH 86 88 ENDBRANCH 1 86 TORSDOF 56