REMARK Name = BDB062973 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.732 -0.636 -0.049 0.00 0.00 +0.231 C ATOM 2 N LIG 1 -2.259 0.406 -0.776 0.00 0.00 -0.303 N ATOM 3 H LIG 1 -1.905 1.319 -0.490 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -2.339 -1.687 0.158 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -0.385 -0.345 0.637 0.00 0.00 +0.200 C BRANCH 5 7 ATOM 6 C LIG 1 0.397 1.893 -0.071 0.00 0.00 +0.234 C ATOM 7 N LIG 1 0.551 0.532 -0.069 0.00 0.00 -0.305 N ATOM 8 H LIG 1 1.495 0.156 -0.169 0.00 0.00 +0.149 HD ATOM 9 O LIG 1 -0.653 2.418 0.303 0.00 0.00 -0.274 OA BRANCH 6 12 ATOM 10 C LIG 1 3.870 1.554 -0.782 0.00 0.00 +0.237 C ATOM 11 N LIG 1 2.679 2.064 -1.264 0.00 0.00 -0.288 N ATOM 12 C LIG 1 1.599 2.751 -0.539 0.00 0.00 +0.162 C ATOM 13 C LIG 1 1.108 3.778 -1.565 0.00 0.00 +0.033 C ATOM 14 C LIG 1 1.224 3.011 -2.877 0.00 0.00 +0.021 C ATOM 15 C LIG 1 2.523 2.239 -2.703 0.00 0.00 +0.109 C ATOM 16 O LIG 1 4.724 1.112 -1.563 0.00 0.00 -0.274 OA BRANCH 10 17 ATOM 17 C LIG 1 4.115 1.519 0.749 0.00 0.00 +0.162 C BRANCH 17 18 ATOM 18 N LIG 1 4.707 0.215 1.053 0.00 0.00 -0.302 N ATOM 19 H LIG 1 5.713 0.105 0.942 0.00 0.00 +0.150 HD ATOM 20 C LIG 1 3.991 -0.943 0.833 0.00 0.00 +0.239 C ATOM 21 O LIG 1 2.783 -0.946 0.616 0.00 0.00 -0.273 OA BRANCH 20 22 ATOM 22 C LIG 1 4.842 -2.217 0.869 0.00 0.00 +0.255 C BRANCH 22 23 ATOM 23 O LIG 1 6.229 -1.997 0.635 0.00 0.00 -0.368 OA BRANCH 23 24 ATOM 24 C LIG 1 6.562 -1.756 -0.739 0.00 0.00 +0.188 C BRANCH 24 25 ATOM 25 C LIG 1 7.590 -2.787 -1.223 0.00 0.00 +0.188 C BRANCH 25 26 ATOM 26 O LIG 1 8.665 -3.010 -0.307 0.00 0.00 -0.376 OA BRANCH 26 27 ATOM 27 C LIG 1 9.562 -1.910 -0.168 0.00 0.00 +0.178 C BRANCH 27 28 ATOM 28 C LIG 1 10.446 -2.186 1.051 0.00 0.00 +0.131 C BRANCH 28 29 ATOM 29 N LIG 1 11.467 -1.173 1.302 0.00 0.00 -0.324 N ATOM 30 H LIG 1 12.391 -1.559 1.444 0.00 0.00 +0.148 HD BRANCH 29 31 ATOM 31 C LIG 1 11.284 0.034 1.920 0.00 0.00 +0.135 C ATOM 32 S LIG 1 9.822 0.678 2.412 0.00 0.00 -0.019 S BRANCH 31 33 ATOM 33 N LIG 1 12.415 0.747 2.215 0.00 0.00 -0.297 N ATOM 34 H LIG 1 12.245 1.475 2.903 0.00 0.00 +0.154 HD BRANCH 33 35 ATOM 35 C LIG 1 13.729 0.663 1.717 0.00 0.00 +0.033 A ATOM 36 C LIG 1 14.741 1.247 2.486 0.00 0.00 +0.038 A ATOM 37 C LIG 1 16.043 1.164 2.016 0.00 0.00 +0.068 A ATOM 38 C LIG 1 17.258 1.649 2.649 0.00 0.00 +0.341 C ATOM 39 O LIG 1 18.297 1.323 1.827 0.00 0.00 -0.440 OA ATOM 40 C LIG 1 17.850 0.664 0.608 0.00 0.00 +0.196 C ATOM 41 C LIG 1 18.208 1.542 -0.573 0.00 0.00 +0.047 A ATOM 42 C LIG 1 18.654 0.936 -1.753 0.00 0.00 +0.140 A ATOM 43 C LIG 1 18.950 1.704 -2.882 0.00 0.00 +0.092 A ATOM 44 C LIG 1 18.815 3.084 -2.830 0.00 0.00 +0.120 A ATOM 45 C LIG 1 18.378 3.712 -1.670 0.00 0.00 +0.046 A ATOM 46 O LIG 1 18.834 -0.419 -1.882 0.00 0.00 -0.455 OA ATOM 47 C LIG 1 18.925 -1.169 -0.733 0.00 0.00 +0.140 A ATOM 48 C LIG 1 19.462 -2.449 -0.875 0.00 0.00 +0.092 A ATOM 49 C LIG 1 19.610 -3.260 0.242 0.00 0.00 +0.120 A ATOM 50 C LIG 1 19.213 -2.818 1.500 0.00 0.00 +0.046 A ATOM 51 C LIG 1 18.660 -1.542 1.637 0.00 0.00 +0.015 A ATOM 52 C LIG 1 18.072 2.942 -0.545 0.00 0.00 +0.015 A ATOM 53 C LIG 1 18.503 -0.703 0.518 0.00 0.00 +0.047 A ATOM 54 O LIG 1 17.328 2.235 3.710 0.00 0.00 -0.245 OA ATOM 55 C LIG 1 16.371 0.570 0.817 0.00 0.00 +0.019 A ATOM 56 C LIG 1 15.377 0.021 0.023 0.00 0.00 +0.011 A ATOM 57 C LIG 1 14.053 0.075 0.480 0.00 0.00 +0.024 A BRANCH 44 58 ATOM 58 O LIG 1 19.136 3.800 -3.947 0.00 0.00 -0.507 OA ATOM 59 H LIG 1 19.056 4.745 -3.744 0.00 0.00 +0.292 HD ENDBRANCH 44 58 BRANCH 49 60 ATOM 60 O LIG 1 20.158 -4.496 0.062 0.00 0.00 -0.507 OA ATOM 61 H LIG 1 20.328 -4.888 0.934 0.00 0.00 +0.292 HD ENDBRANCH 49 60 ENDBRANCH 33 35 ENDBRANCH 31 33 ENDBRANCH 29 31 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 17 18 BRANCH 17 63 ATOM 62 C LIG 1 4.360 4.022 1.268 0.00 0.00 +0.009 C ATOM 63 C LIG 1 5.047 2.655 1.249 0.00 0.00 +0.012 C ATOM 64 C LIG 1 6.365 2.771 0.467 0.00 0.00 +0.009 C ENDBRANCH 17 63 ENDBRANCH 10 17 ENDBRANCH 6 12 ENDBRANCH 5 7 ENDBRANCH 1 5 BRANCH 2 65 ATOM 65 C LIG 1 -3.587 0.399 -1.385 0.00 0.00 +0.159 C BRANCH 65 66 ATOM 66 C LIG 1 -4.735 0.435 -0.338 0.00 0.00 +0.234 C ATOM 67 N LIG 1 -6.014 0.422 -0.865 0.00 0.00 -0.302 N ATOM 68 H LIG 1 -6.134 0.098 -1.816 0.00 0.00 +0.150 HD ATOM 69 O LIG 1 -4.541 0.576 0.869 0.00 0.00 -0.274 OA BRANCH 67 70 ATOM 70 C LIG 1 -7.189 0.249 -0.001 0.00 0.00 +0.163 C BRANCH 70 71 ATOM 71 C LIG 1 -7.739 -1.169 -0.281 0.00 0.00 +0.234 C ATOM 72 N LIG 1 -8.639 -1.664 0.637 0.00 0.00 -0.302 N ATOM 73 H LIG 1 -8.823 -1.113 1.476 0.00 0.00 +0.150 HD ATOM 74 O LIG 1 -7.405 -1.814 -1.277 0.00 0.00 -0.274 OA BRANCH 72 75 ATOM 75 C LIG 1 -8.993 -3.090 0.631 0.00 0.00 +0.169 C BRANCH 75 76 ATOM 76 C LIG 1 -10.013 -3.396 -0.487 0.00 0.00 +0.234 C ATOM 77 N LIG 1 -11.143 -2.607 -0.507 0.00 0.00 -0.302 N ATOM 78 H LIG 1 -11.108 -1.702 -0.044 0.00 0.00 +0.150 HD ATOM 79 O LIG 1 -9.910 -4.385 -1.209 0.00 0.00 -0.274 OA BRANCH 77 80 ATOM 80 C LIG 1 -12.214 -2.845 -1.479 0.00 0.00 +0.169 C BRANCH 80 81 ATOM 81 C LIG 1 -13.144 -1.608 -1.605 0.00 0.00 +0.234 C ATOM 82 N LIG 1 -14.473 -1.783 -1.297 0.00 0.00 -0.303 N ATOM 83 H LIG 1 -14.656 -2.394 -0.494 0.00 0.00 +0.149 HD ATOM 84 O LIG 1 -12.689 -0.516 -1.951 0.00 0.00 -0.274 OA BRANCH 82 85 ATOM 85 C LIG 1 -15.422 -0.679 -1.421 0.00 0.00 +0.156 C ATOM 86 C LIG 1 -16.840 -1.228 -1.542 0.00 0.00 +0.038 C BRANCH 85 87 ATOM 87 C LIG 1 -15.317 0.269 -0.210 0.00 0.00 +0.234 C ATOM 88 N LIG 1 -16.009 1.450 -0.337 0.00 0.00 -0.302 N ATOM 89 H LIG 1 -16.584 1.640 -1.155 0.00 0.00 +0.150 HD ATOM 90 O LIG 1 -14.650 0.011 0.787 0.00 0.00 -0.274 OA BRANCH 88 91 ATOM 91 C LIG 1 -15.989 2.478 0.706 0.00 0.00 +0.169 C BRANCH 91 92 ATOM 92 C LIG 1 -17.146 3.442 0.390 0.00 0.00 +0.231 C ATOM 93 O LIG 1 -17.761 3.417 -0.675 0.00 0.00 -0.274 OA ATOM 94 N LIG 1 -17.445 4.360 1.349 0.00 0.00 -0.328 N ATOM 95 H LIG 1 -18.217 4.994 1.199 0.00 0.00 +0.145 HD ATOM 96 H LIG 1 -16.998 4.355 2.266 0.00 0.00 +0.145 HD ENDBRANCH 91 92 BRANCH 91 97 ATOM 97 C LIG 1 -14.656 3.229 0.700 0.00 0.00 +0.152 C BRANCH 97 98 ATOM 98 C LIG 1 -14.395 3.881 2.032 0.00 0.00 +0.307 C ATOM 99 O LIG 1 -15.209 3.970 2.942 0.00 0.00 -0.251 OA BRANCH 98 100 ATOM 100 O LIG 1 -13.156 4.422 2.119 0.00 0.00 -0.481 OA ATOM 101 H LIG 1 -12.575 4.228 1.356 0.00 0.00 +0.295 HD ENDBRANCH 98 100 ENDBRANCH 97 98 ENDBRANCH 91 97 ENDBRANCH 88 91 ENDBRANCH 85 87 ENDBRANCH 82 85 ENDBRANCH 80 81 BRANCH 80 102 ATOM 102 C LIG 1 -12.912 -4.202 -1.323 0.00 0.00 +0.152 C BRANCH 102 103 ATOM 103 C LIG 1 -13.391 -4.419 0.081 0.00 0.00 +0.307 C ATOM 104 O LIG 1 -14.291 -3.749 0.579 0.00 0.00 -0.251 OA BRANCH 103 105 ATOM 105 O LIG 1 -12.726 -5.358 0.776 0.00 0.00 -0.481 OA ATOM 106 H LIG 1 -11.835 -5.605 0.434 0.00 0.00 +0.295 HD ENDBRANCH 103 105 ENDBRANCH 102 103 ENDBRANCH 80 102 ENDBRANCH 77 80 ENDBRANCH 75 76 BRANCH 75 107 ATOM 107 C LIG 1 -9.558 -3.508 1.987 0.00 0.00 +0.152 C BRANCH 107 108 ATOM 108 C LIG 1 -9.653 -5.006 2.085 0.00 0.00 +0.307 C ATOM 109 O LIG 1 -10.175 -5.752 1.272 0.00 0.00 -0.251 OA BRANCH 108 110 ATOM 110 O LIG 1 -9.116 -5.485 3.222 0.00 0.00 -0.481 OA ATOM 111 H LIG 1 -9.213 -6.457 3.175 0.00 0.00 +0.295 HD ENDBRANCH 108 110 ENDBRANCH 107 108 ENDBRANCH 75 107 ENDBRANCH 72 75 ENDBRANCH 70 71 BRANCH 70 112 ATOM 112 C LIG 1 -8.230 1.337 -0.293 0.00 0.00 +0.067 C BRANCH 112 113 ATOM 113 C LIG 1 -9.257 1.476 0.806 0.00 0.00 -0.045 A ATOM 114 C LIG 1 -10.569 1.027 0.615 0.00 0.00 +0.004 A ATOM 115 C LIG 1 -11.484 1.067 1.667 0.00 0.00 +0.000 A ATOM 116 C LIG 1 -11.114 1.596 2.902 0.00 0.00 +0.000 A ATOM 117 C LIG 1 -9.820 2.077 3.091 0.00 0.00 +0.000 A ATOM 118 C LIG 1 -8.893 2.013 2.051 0.00 0.00 +0.004 A ENDBRANCH 112 113 ENDBRANCH 70 112 ENDBRANCH 67 70 ENDBRANCH 65 66 BRANCH 65 119 ATOM 119 C LIG 1 -3.744 -0.604 -2.543 0.00 0.00 +0.041 C BRANCH 119 120 ATOM 120 C LIG 1 -4.027 -2.055 -2.157 0.00 0.00 +0.098 C BRANCH 120 121 ATOM 121 C LIG 1 -4.704 -2.777 -3.301 0.00 0.00 +0.211 C ATOM 122 O LIG 1 -4.245 -2.823 -4.437 0.00 0.00 -0.276 OA ATOM 123 N LIG 1 -5.885 -3.384 -2.994 0.00 0.00 -0.329 N ATOM 124 H LIG 1 -6.479 -2.962 -2.281 0.00 0.00 +0.145 HD ATOM 125 H LIG 1 -6.388 -3.773 -3.781 0.00 0.00 +0.145 HD ENDBRANCH 120 121 ENDBRANCH 119 120 ENDBRANCH 65 119 ENDBRANCH 2 65 TORSDOF 45