REMARK Name = BDB060481 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.171 -0.826 -1.737 0.00 0.00 -0.145 NA ENDROOT BRANCH 1 2 ATOM 2 S LIG 1 -0.400 -1.137 -1.000 0.00 0.00 +0.063 S ATOM 3 O LIG 1 -0.386 -2.439 -0.340 0.00 0.00 -0.153 OA ATOM 4 O LIG 1 -1.446 -0.890 -1.981 0.00 0.00 -0.153 OA BRANCH 2 5 ATOM 5 C LIG 1 -0.628 0.094 0.285 0.00 0.00 +0.106 A ATOM 6 C LIG 1 -1.869 0.181 0.938 0.00 0.00 +0.029 A ATOM 7 C LIG 1 -2.052 1.106 1.983 0.00 0.00 +0.010 A ATOM 8 C LIG 1 -1.024 1.978 2.326 0.00 0.00 -0.017 A ATOM 9 C LIG 1 0.180 1.951 1.570 0.00 0.00 +0.010 A ATOM 10 C LIG 1 0.401 0.967 0.613 0.00 0.00 +0.029 A BRANCH 8 11 ATOM 11 C LIG 1 -0.966 2.918 3.517 0.00 0.00 -0.002 C ATOM 12 C LIG 1 -1.547 4.144 3.283 0.00 0.00 -0.002 C BRANCH 11 13 ATOM 13 C LIG 1 0.073 2.588 4.592 0.00 0.00 -0.017 A ATOM 14 C LIG 1 0.343 3.373 5.713 0.00 0.00 +0.008 A ATOM 15 C LIG 1 1.310 3.002 6.662 0.00 0.00 +0.001 A ATOM 16 C LIG 1 1.997 1.801 6.563 0.00 0.00 +0.000 A ATOM 17 C LIG 1 1.702 0.982 5.509 0.00 0.00 +0.001 A ATOM 18 C LIG 1 0.757 1.356 4.537 0.00 0.00 +0.008 A ENDBRANCH 11 13 BRANCH 12 19 ATOM 19 C LIG 1 -2.849 4.209 2.545 0.00 0.00 -0.017 A ATOM 20 C LIG 1 -2.956 4.199 1.146 0.00 0.00 +0.008 A ATOM 21 C LIG 1 -4.207 4.188 0.531 0.00 0.00 +0.001 A ATOM 22 C LIG 1 -5.363 4.205 1.282 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -5.291 4.260 2.667 0.00 0.00 +0.001 A ATOM 24 C LIG 1 -4.034 4.261 3.296 0.00 0.00 +0.008 A ENDBRANCH 12 19 BRANCH 12 25 ATOM 25 C LIG 1 -0.852 5.403 3.646 0.00 0.00 -0.017 A ATOM 26 C LIG 1 0.299 5.746 2.909 0.00 0.00 +0.008 A ATOM 27 C LIG 1 0.962 6.956 3.112 0.00 0.00 +0.001 A ATOM 28 C LIG 1 0.453 7.844 4.062 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -0.689 7.526 4.811 0.00 0.00 +0.001 A ATOM 30 C LIG 1 -1.345 6.321 4.579 0.00 0.00 +0.008 A ENDBRANCH 12 25 ENDBRANCH 8 11 ENDBRANCH 2 5 ENDBRANCH 1 2 BRANCH 1 31 ATOM 31 C LIG 1 2.255 -1.210 -0.979 0.00 0.00 +0.113 C BRANCH 31 32 ATOM 32 C LIG 1 3.475 -1.561 -0.148 0.00 0.00 +0.136 C BRANCH 32 33 ATOM 33 N LIG 1 3.422 -2.902 0.545 0.00 0.00 -0.210 NA ATOM 34 C LIG 1 3.034 -2.915 1.867 0.00 0.00 +0.255 C ATOM 35 O LIG 1 2.403 -1.994 2.416 0.00 0.00 -0.272 OA BRANCH 34 36 ATOM 36 C LIG 1 3.285 -4.341 2.604 0.00 0.00 +0.193 C BRANCH 36 37 ATOM 37 N LIG 1 4.655 -4.541 3.234 0.00 0.00 -0.203 NA ATOM 38 C LIG 1 4.926 -5.839 3.516 0.00 0.00 +0.259 C ATOM 39 O LIG 1 4.250 -6.827 3.230 0.00 0.00 -0.272 OA BRANCH 38 40 ATOM 40 C LIG 1 6.183 -6.202 4.215 0.00 0.00 +0.182 C BRANCH 40 41 ATOM 41 N LIG 1 7.177 -7.026 4.672 0.00 0.00 -0.149 NA BRANCH 41 42 ATOM 42 S LIG 1 7.465 -8.367 3.656 0.00 0.00 +0.046 S ATOM 43 O LIG 1 8.513 -9.298 4.098 0.00 0.00 -0.157 OA ATOM 44 O LIG 1 7.244 -8.148 2.244 0.00 0.00 -0.157 OA ATOM 45 C LIG 1 6.165 -9.649 3.857 0.00 0.00 +0.196 C ENDBRANCH 41 42 BRANCH 41 46 ATOM 46 C LIG 1 8.290 -6.539 5.271 0.00 0.00 +0.112 C BRANCH 46 47 ATOM 47 C LIG 1 9.693 -6.227 5.702 0.00 0.00 +0.136 C BRANCH 47 48 ATOM 48 N LIG 1 10.287 -7.444 6.283 0.00 0.00 -0.210 NA ATOM 49 C LIG 1 11.559 -7.410 6.723 0.00 0.00 +0.263 C ATOM 50 O LIG 1 12.448 -8.165 6.285 0.00 0.00 -0.271 OA BRANCH 49 51 ATOM 51 C LIG 1 11.987 -6.384 7.795 0.00 0.00 +0.197 C BRANCH 51 52 ATOM 52 N LIG 1 12.873 -5.438 7.294 0.00 0.00 -0.196 NA ATOM 53 C LIG 1 13.264 -4.378 7.972 0.00 0.00 +0.242 C ATOM 54 O LIG 1 12.686 -3.436 8.513 0.00 0.00 -0.273 OA ATOM 55 C LIG 1 14.805 -4.024 7.957 0.00 0.00 +0.096 C ENDBRANCH 51 52 BRANCH 51 56 ATOM 56 C LIG 1 11.610 -6.678 9.305 0.00 0.00 +0.202 C ATOM 57 O LIG 1 11.958 -7.918 9.671 0.00 0.00 -0.228 OA ATOM 58 C LIG 1 12.396 -5.829 10.424 0.00 0.00 +0.031 C ENDBRANCH 51 56 ENDBRANCH 49 51 ENDBRANCH 47 48 BRANCH 47 59 ATOM 59 C LIG 1 10.388 -5.889 4.443 0.00 0.00 +0.043 C BRANCH 59 60 ATOM 60 C LIG 1 10.761 -5.507 3.119 0.00 0.00 -0.037 A ATOM 61 C LIG 1 9.777 -5.174 2.195 0.00 0.00 +0.004 A ATOM 62 C LIG 1 10.146 -4.790 0.894 0.00 0.00 +0.000 A ATOM 63 C LIG 1 11.492 -4.794 0.535 0.00 0.00 +0.000 A ATOM 64 C LIG 1 12.480 -5.138 1.471 0.00 0.00 +0.000 A ATOM 65 C LIG 1 12.125 -5.481 2.769 0.00 0.00 +0.004 A ENDBRANCH 59 60 ENDBRANCH 47 59 ENDBRANCH 46 47 ENDBRANCH 41 46 ENDBRANCH 40 41 ENDBRANCH 38 40 ENDBRANCH 36 37 BRANCH 36 66 ATOM 66 C LIG 1 2.188 -4.630 3.638 0.00 0.00 +0.037 C BRANCH 66 67 ATOM 67 C LIG 1 1.104 -5.168 4.683 0.00 0.00 +0.116 C BRANCH 67 68 ATOM 68 C LIG 1 0.089 -5.809 5.682 0.00 0.00 +0.365 C ATOM 69 O LIG 1 -0.797 -6.606 5.236 0.00 0.00 -0.246 OA ATOM 70 O LIG 1 0.181 -5.507 6.934 0.00 0.00 -0.246 OA ENDBRANCH 67 68 ENDBRANCH 66 67 ENDBRANCH 36 66 ENDBRANCH 34 36 ENDBRANCH 32 33 BRANCH 32 71 ATOM 71 C LIG 1 4.696 -1.595 -1.040 0.00 0.00 +0.043 C BRANCH 71 72 ATOM 72 C LIG 1 5.867 -1.784 -1.868 0.00 0.00 -0.037 A ATOM 73 C LIG 1 5.743 -2.026 -3.245 0.00 0.00 +0.008 A ATOM 74 C LIG 1 6.878 -2.320 -4.045 0.00 0.00 +0.051 A ATOM 75 C LIG 1 8.201 -2.360 -3.544 0.00 0.00 +0.179 A ATOM 76 O LIG 1 9.187 -2.759 -4.252 0.00 0.00 -0.288 OA ATOM 77 C LIG 1 8.264 -2.098 -2.151 0.00 0.00 +0.051 A ATOM 78 C LIG 1 7.154 -1.800 -1.330 0.00 0.00 +0.008 A ENDBRANCH 71 72 ENDBRANCH 32 71 ENDBRANCH 31 32 ENDBRANCH 1 31 BRANCH 1 79 ATOM 79 C LIG 1 1.229 0.401 -2.346 0.00 0.00 +0.182 C BRANCH 79 81 ATOM 80 N LIG 1 0.049 2.471 -2.703 0.00 0.00 -0.203 NA ATOM 81 C LIG 1 1.102 1.722 -3.063 0.00 0.00 +0.259 C ATOM 82 O LIG 1 1.982 1.997 -3.878 0.00 0.00 -0.272 OA BRANCH 80 83 ATOM 83 C LIG 1 -0.308 3.544 -3.652 0.00 0.00 +0.192 C ATOM 84 C LIG 1 -1.074 2.901 -4.915 0.00 0.00 +0.027 C BRANCH 83 86 ATOM 85 N LIG 1 -2.231 5.262 -3.604 0.00 0.00 -0.210 NA ATOM 86 C LIG 1 -1.117 4.755 -2.925 0.00 0.00 +0.255 C ATOM 87 O LIG 1 -0.603 5.309 -1.920 0.00 0.00 -0.272 OA BRANCH 85 88 ATOM 88 C LIG 1 -3.128 6.091 -2.799 0.00 0.00 +0.131 C BRANCH 88 89 ATOM 89 C LIG 1 -2.668 7.479 -2.668 0.00 0.00 +0.018 C BRANCH 89 90 ATOM 90 C LIG 1 -2.068 8.812 -2.147 0.00 0.00 +0.003 C BRANCH 90 91 ATOM 91 C LIG 1 -1.444 10.071 -1.516 0.00 0.00 +0.021 C BRANCH 91 92 ATOM 92 C LIG 1 -0.916 11.334 -0.780 0.00 0.00 +0.109 C ATOM 93 N LIG 1 -0.517 12.508 0.004 0.00 0.00 -0.131 NA ENDBRANCH 91 92 ENDBRANCH 90 91 ENDBRANCH 89 90 ENDBRANCH 88 89 BRANCH 88 94 ATOM 94 C LIG 1 -4.558 6.055 -3.330 0.00 0.00 +0.112 C BRANCH 94 95 ATOM 95 N LIG 1 -5.909 6.113 -3.493 0.00 0.00 -0.149 NA BRANCH 95 96 ATOM 96 S LIG 1 -6.651 7.435 -2.743 0.00 0.00 +0.044 S ATOM 97 O LIG 1 -6.245 8.742 -3.230 0.00 0.00 -0.157 OA ATOM 98 O LIG 1 -8.019 7.176 -2.322 0.00 0.00 -0.157 OA BRANCH 96 99 ATOM 99 C LIG 1 -6.070 7.691 -1.093 0.00 0.00 +0.169 C BRANCH 99 100 ATOM 100 C LIG 1 -6.252 8.225 0.173 0.00 0.00 +0.025 C ATOM 101 C LIG 1 -7.224 9.429 0.363 0.00 0.00 +0.002 C ATOM 102 C LIG 1 -5.297 8.005 1.374 0.00 0.00 +0.002 C ENDBRANCH 99 100 ENDBRANCH 96 99 ENDBRANCH 95 96 BRANCH 95 103 ATOM 103 C LIG 1 -6.455 5.883 -4.713 0.00 0.00 +0.182 C BRANCH 103 105 ATOM 104 N LIG 1 -8.246 4.766 -5.791 0.00 0.00 -0.203 NA ATOM 105 C LIG 1 -7.420 5.830 -5.830 0.00 0.00 +0.259 C ATOM 106 O LIG 1 -7.600 6.864 -6.485 0.00 0.00 -0.272 OA BRANCH 104 107 ATOM 107 CA LIG 1 -7.926 3.671 -6.742 0.00 0.00 +0.192 C BRANCH 107 108 ATOM 108 C LIG 1 -9.010 2.976 -7.657 0.00 0.00 +0.255 C ATOM 109 N LIG 1 -10.178 2.667 -7.065 0.00 0.00 -0.208 NA ATOM 110 O LIG 1 -8.747 2.736 -8.843 0.00 0.00 -0.272 OA BRANCH 109 111 ATOM 111 CA LIG 1 -10.925 1.425 -7.436 0.00 0.00 +0.164 C BRANCH 111 112 ATOM 112 C LIG 1 -12.404 1.592 -7.056 0.00 0.00 +0.199 C ATOM 113 O LIG 1 -13.813 1.698 -6.785 0.00 0.00 -0.219 OA ENDBRANCH 111 112 BRANCH 111 114 ATOM 114 C LIG 1 -10.835 0.930 -8.841 0.00 0.00 +0.114 C BRANCH 114 115 ATOM 115 N LIG 1 -10.723 0.458 -10.118 0.00 0.00 -0.149 NA BRANCH 115 116 ATOM 116 S LIG 1 -9.533 1.201 -11.087 0.00 0.00 +0.046 S ATOM 117 O LIG 1 -8.181 0.672 -10.970 0.00 0.00 -0.157 OA ATOM 118 O LIG 1 -9.898 2.507 -11.615 0.00 0.00 -0.157 OA ATOM 119 C LIG 1 -9.752 0.494 -12.785 0.00 0.00 +0.196 C ENDBRANCH 115 116 BRANCH 115 120 ATOM 120 C LIG 1 -10.906 -0.875 -10.261 0.00 0.00 +0.182 C BRANCH 120 121 ATOM 121 C LIG 1 -11.026 -2.289 -10.645 0.00 0.00 +0.259 C ATOM 122 N LIG 1 -11.745 -3.055 -9.819 0.00 0.00 -0.203 NA ATOM 123 O LIG 1 -10.525 -2.635 -11.713 0.00 0.00 -0.272 OA BRANCH 122 124 ATOM 124 C LIG 1 -12.461 -4.160 -10.479 0.00 0.00 +0.194 C ATOM 125 C LIG 1 -11.617 -5.489 -10.590 0.00 0.00 +0.027 C BRANCH 124 126 ATOM 126 C LIG 1 -13.785 -4.390 -9.723 0.00 0.00 +0.275 C ATOM 127 O LIG 1 -14.340 -5.482 -9.525 0.00 0.00 -0.270 OA ATOM 128 N LIG 1 -14.647 -3.226 -9.413 0.00 0.00 -0.087 NA ENDBRANCH 124 126 ENDBRANCH 122 124 ENDBRANCH 120 121 ENDBRANCH 115 120 ENDBRANCH 114 115 ENDBRANCH 111 114 ENDBRANCH 109 111 ENDBRANCH 107 108 BRANCH 107 129 ATOM 129 CB LIG 1 -7.193 2.665 -5.967 0.00 0.00 +0.025 C BRANCH 129 131 ATOM 130 CD1 LIG 1 -5.474 2.197 -4.169 0.00 0.00 +0.000 C ATOM 131 CG LIG 1 -6.610 1.730 -5.092 0.00 0.00 +0.002 C ATOM 132 CD2 LIG 1 -7.423 0.502 -4.532 0.00 0.00 +0.000 C ENDBRANCH 129 131 ENDBRANCH 107 129 ENDBRANCH 104 107 ENDBRANCH 103 105 ENDBRANCH 95 103 ENDBRANCH 94 95 ENDBRANCH 88 94 ENDBRANCH 85 88 ENDBRANCH 83 86 ENDBRANCH 80 83 ENDBRANCH 79 81 ENDBRANCH 1 79 TORSDOF 56