REMARK Name = BDB060486 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.485 6.610 -0.401 0.00 0.00 +0.229 C ATOM 2 N LIG 1 2.679 6.342 -1.721 0.00 0.00 -0.303 N ATOM 3 H LIG 1 3.528 6.789 -2.065 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 3.314 7.332 0.159 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 1.345 5.963 0.368 0.00 0.00 +0.204 C BRANCH 5 6 ATOM 6 N LIG 1 1.658 4.687 1.088 0.00 0.00 -0.171 NA BRANCH 6 7 ATOM 7 S LIG 1 3.153 4.550 1.877 0.00 0.00 +0.033 S ATOM 8 O LIG 1 4.183 4.670 0.870 0.00 0.00 -0.158 OA ATOM 9 O LIG 1 3.104 3.346 2.682 0.00 0.00 -0.158 OA BRANCH 7 10 ATOM 10 C LIG 1 3.209 5.964 2.992 0.00 0.00 +0.188 C BRANCH 10 11 ATOM 11 C LIG 1 2.452 5.782 4.316 0.00 0.00 +0.005 C ATOM 12 C LIG 1 2.758 6.971 5.234 0.00 0.00 +0.009 C ATOM 13 C LIG 1 0.938 5.671 4.127 0.00 0.00 +0.009 C ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 1.245 3.474 0.314 0.00 0.00 +0.131 C BRANCH 14 15 ATOM 15 C LIG 1 0.574 2.399 1.200 0.00 0.00 +0.089 C BRANCH 15 17 ATOM 16 C LIG 1 -1.596 3.723 1.672 0.00 0.00 +0.236 C ATOM 17 N LIG 1 -0.863 2.570 1.492 0.00 0.00 -0.310 N ATOM 18 H LIG 1 -1.208 1.778 2.025 0.00 0.00 +0.149 HD ATOM 19 O LIG 1 -1.220 4.842 1.351 0.00 0.00 -0.274 OA BRANCH 16 20 ATOM 20 CA LIG 1 -3.037 3.445 2.193 0.00 0.00 +0.184 C BRANCH 20 22 ATOM 21 C LIG 1 -3.022 1.196 3.154 0.00 0.00 +0.229 C ATOM 22 N LIG 1 -3.003 2.554 3.376 0.00 0.00 -0.301 N ATOM 23 H LIG 1 -2.182 2.769 3.938 0.00 0.00 +0.150 HD ATOM 24 O LIG 1 -1.950 0.590 3.180 0.00 0.00 -0.274 OA BRANCH 21 25 ATOM 25 C LIG 1 -4.337 0.561 2.736 0.00 0.00 +0.204 C BRANCH 25 26 ATOM 26 N LIG 1 -4.423 -0.800 3.292 0.00 0.00 -0.170 NA BRANCH 26 27 ATOM 27 S LIG 1 -5.508 -1.145 4.514 0.00 0.00 +0.036 S ATOM 28 O LIG 1 -6.096 0.096 4.975 0.00 0.00 -0.158 OA ATOM 29 O LIG 1 -6.353 -2.217 4.018 0.00 0.00 -0.158 OA BRANCH 27 30 ATOM 30 C LIG 1 -4.502 -1.833 5.840 0.00 0.00 +0.220 C BRANCH 30 31 ATOM 31 C LIG 1 -3.344 -0.938 6.203 0.00 0.00 -0.025 A ATOM 32 C LIG 1 -2.039 -1.296 5.842 0.00 0.00 +0.005 A ATOM 33 C LIG 1 -0.953 -0.497 6.196 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -1.159 0.668 6.932 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -2.451 1.029 7.310 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -3.538 0.232 6.956 0.00 0.00 +0.005 A ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 26 27 BRANCH 26 37 ATOM 37 C LIG 1 -3.775 -1.903 2.548 0.00 0.00 +0.134 C BRANCH 37 38 ATOM 38 C LIG 1 -4.646 -2.375 1.359 0.00 0.00 +0.117 C BRANCH 38 40 ATOM 39 C LIG 1 -5.018 -0.929 -0.640 0.00 0.00 +0.234 C ATOM 40 N LIG 1 -4.202 -1.749 0.106 0.00 0.00 -0.307 N ATOM 41 H LIG 1 -3.278 -1.973 -0.247 0.00 0.00 +0.149 HD ATOM 42 O LIG 1 -6.167 -0.641 -0.306 0.00 0.00 -0.274 OA BRANCH 39 43 ATOM 43 C LIG 1 -4.351 -0.304 -1.881 0.00 0.00 +0.159 C BRANCH 43 46 ATOM 44 C LIG 1 -7.105 -0.217 -4.457 0.00 0.00 +0.109 C ATOM 45 C LIG 1 -5.809 -0.654 -3.828 0.00 0.00 +0.211 C ATOM 46 N LIG 1 -5.434 0.128 -2.757 0.00 0.00 -0.304 N ATOM 47 H LIG 1 -6.183 0.639 -2.294 0.00 0.00 +0.149 HD ATOM 48 O LIG 1 -5.158 -1.609 -4.234 0.00 0.00 -0.276 OA ENDBRANCH 43 46 BRANCH 43 49 ATOM 49 C LIG 1 -3.467 0.873 -1.444 0.00 0.00 +0.034 C BRANCH 49 50 ATOM 50 C LIG 1 -2.885 1.718 -2.594 0.00 0.00 -0.015 C ATOM 51 C LIG 1 -2.107 0.888 -3.612 0.00 0.00 +0.007 C ATOM 52 C LIG 1 -1.976 2.804 -2.023 0.00 0.00 +0.007 C ENDBRANCH 49 50 ENDBRANCH 43 49 ENDBRANCH 39 43 ENDBRANCH 38 40 BRANCH 38 53 ATOM 53 C LIG 1 -4.708 -3.918 1.249 0.00 0.00 +0.133 C ATOM 54 C LIG 1 -3.377 -4.571 0.883 0.00 0.00 +0.039 C BRANCH 53 55 ATOM 55 O LIG 1 -5.131 -4.495 2.486 0.00 0.00 -0.390 OA ATOM 56 H LIG 1 -5.934 -4.019 2.794 0.00 0.00 +0.210 HD ENDBRANCH 53 55 ENDBRANCH 38 53 ENDBRANCH 37 38 ENDBRANCH 26 37 ENDBRANCH 25 26 ENDBRANCH 21 25 ENDBRANCH 20 22 BRANCH 20 57 ATOM 57 C LIG 1 -3.776 4.744 2.513 0.00 0.00 +0.187 C BRANCH 57 58 ATOM 58 O LIG 1 -5.168 4.476 2.684 0.00 0.00 -0.393 OA ATOM 59 H LIG 1 -5.279 3.997 3.523 0.00 0.00 +0.209 HD ENDBRANCH 57 58 ENDBRANCH 20 57 ENDBRANCH 16 20 ENDBRANCH 15 17 BRANCH 15 60 ATOM 60 C LIG 1 0.701 0.998 0.545 0.00 0.00 +0.035 C BRANCH 60 61 ATOM 61 C LIG 1 1.815 0.129 1.134 0.00 0.00 +0.122 C BRANCH 61 62 ATOM 62 C LIG 1 1.474 -1.336 0.953 0.00 0.00 +0.305 C ATOM 63 O LIG 1 0.936 -1.838 -0.022 0.00 0.00 -0.251 OA BRANCH 62 64 ATOM 64 O LIG 1 1.773 -2.056 2.054 0.00 0.00 -0.481 OA ATOM 65 H LIG 1 1.401 -2.968 1.996 0.00 0.00 +0.295 HD ENDBRANCH 62 64 ENDBRANCH 61 62 ENDBRANCH 60 61 ENDBRANCH 15 60 ENDBRANCH 14 15 ENDBRANCH 6 14 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 2 66 ATOM 66 C LIG 1 1.650 6.099 -2.744 0.00 0.00 +0.163 C BRANCH 66 67 ATOM 67 C LIG 1 2.406 5.532 -3.960 0.00 0.00 +0.234 C ATOM 68 N LIG 1 2.937 4.273 -3.757 0.00 0.00 -0.310 N ATOM 69 H LIG 1 2.975 3.923 -2.800 0.00 0.00 +0.149 HD ATOM 70 O LIG 1 2.551 6.155 -5.012 0.00 0.00 -0.274 OA BRANCH 68 71 ATOM 71 C LIG 1 3.953 3.726 -4.655 0.00 0.00 +0.086 C ATOM 72 C LIG 1 5.344 4.159 -4.183 0.00 0.00 +0.029 C BRANCH 71 73 ATOM 73 C LIG 1 3.825 2.200 -4.853 0.00 0.00 +0.131 C BRANCH 73 74 ATOM 74 N LIG 1 3.363 1.478 -3.636 0.00 0.00 -0.171 NA BRANCH 74 75 ATOM 75 S LIG 1 4.472 0.681 -2.657 0.00 0.00 +0.033 S ATOM 76 O LIG 1 3.693 -0.108 -1.721 0.00 0.00 -0.158 OA ATOM 77 O LIG 1 5.382 1.694 -2.170 0.00 0.00 -0.158 OA BRANCH 75 78 ATOM 78 C LIG 1 5.397 -0.430 -3.720 0.00 0.00 +0.200 C BRANCH 78 79 ATOM 79 C LIG 1 6.610 -0.992 -2.987 0.00 0.00 +0.102 C BRANCH 79 80 ATOM 80 N LIG 1 7.779 -0.101 -2.964 0.00 0.00 -0.328 NA ATOM 81 H LIG 1 8.489 -0.544 -2.378 0.00 0.00 +0.118 HD ATOM 82 H LIG 1 7.523 0.764 -2.475 0.00 0.00 +0.118 HD ENDBRANCH 79 80 ENDBRANCH 78 79 ENDBRANCH 75 78 ENDBRANCH 74 75 BRANCH 74 83 ATOM 83 C LIG 1 2.007 0.885 -3.746 0.00 0.00 +0.204 C BRANCH 83 84 ATOM 84 C LIG 1 1.976 -0.522 -4.321 0.00 0.00 +0.229 C ATOM 85 N LIG 1 1.094 -1.371 -3.683 0.00 0.00 -0.303 N ATOM 86 H LIG 1 0.956 -1.203 -2.692 0.00 0.00 +0.149 HD ATOM 87 O LIG 1 2.640 -0.832 -5.306 0.00 0.00 -0.274 OA BRANCH 85 88 ATOM 88 C LIG 1 0.776 -2.724 -4.146 0.00 0.00 +0.159 C BRANCH 88 89 ATOM 89 C LIG 1 1.742 -3.837 -3.655 0.00 0.00 +0.234 C ATOM 90 N LIG 1 2.370 -3.597 -2.447 0.00 0.00 -0.310 N ATOM 91 H LIG 1 2.183 -2.724 -1.971 0.00 0.00 +0.149 HD ATOM 92 O LIG 1 1.765 -4.954 -4.173 0.00 0.00 -0.274 OA BRANCH 90 93 ATOM 93 C LIG 1 2.761 -4.739 -1.596 0.00 0.00 +0.089 C BRANCH 93 94 ATOM 94 C LIG 1 3.651 -4.266 -0.432 0.00 0.00 +0.026 C BRANCH 94 95 ATOM 95 C LIG 1 4.977 -3.608 -0.857 0.00 0.00 -0.015 C ATOM 96 C LIG 1 5.886 -4.558 -1.641 0.00 0.00 +0.007 C ATOM 97 C LIG 1 5.713 -3.095 0.386 0.00 0.00 +0.007 C ENDBRANCH 94 95 ENDBRANCH 93 94 BRANCH 93 98 ATOM 98 C LIG 1 1.459 -5.425 -1.102 0.00 0.00 +0.131 C BRANCH 98 99 ATOM 99 N LIG 1 1.601 -6.374 0.023 0.00 0.00 -0.171 NA BRANCH 99 100 ATOM 100 S LIG 1 2.483 -7.793 -0.152 0.00 0.00 +0.029 S ATOM 101 O LIG 1 3.710 -7.505 -0.848 0.00 0.00 -0.158 OA ATOM 102 O LIG 1 2.503 -8.408 1.165 0.00 0.00 -0.158 OA ATOM 103 C LIG 1 1.460 -8.787 -1.219 0.00 0.00 +0.215 C ENDBRANCH 99 100 BRANCH 99 104 ATOM 104 C LIG 1 0.401 -6.438 0.886 0.00 0.00 +0.204 C BRANCH 104 105 ATOM 105 C LIG 1 0.785 -5.871 2.252 0.00 0.00 +0.229 C ATOM 106 N LIG 1 1.133 -6.847 3.162 0.00 0.00 -0.303 N ATOM 107 H LIG 1 1.377 -7.762 2.785 0.00 0.00 +0.149 HD ATOM 108 O LIG 1 0.771 -4.660 2.471 0.00 0.00 -0.274 OA BRANCH 106 109 ATOM 109 C LIG 1 1.613 -6.565 4.515 0.00 0.00 +0.156 C ATOM 110 C LIG 1 0.688 -7.228 5.531 0.00 0.00 +0.038 C BRANCH 109 111 ATOM 111 C LIG 1 3.066 -7.062 4.709 0.00 0.00 +0.231 C ATOM 112 O LIG 1 3.558 -7.309 5.806 0.00 0.00 -0.274 OA ATOM 113 N LIG 1 3.840 -7.096 3.581 0.00 0.00 -0.328 N ATOM 114 H LIG 1 3.397 -7.196 2.674 0.00 0.00 +0.145 HD ATOM 115 H LIG 1 4.756 -7.508 3.663 0.00 0.00 +0.145 HD ENDBRANCH 109 111 ENDBRANCH 106 109 ENDBRANCH 104 105 ENDBRANCH 99 104 ENDBRANCH 98 99 ENDBRANCH 93 98 ENDBRANCH 90 93 ENDBRANCH 88 89 BRANCH 88 116 ATOM 116 C LIG 1 0.484 -2.874 -5.653 0.00 0.00 +0.034 C BRANCH 116 117 ATOM 117 C LIG 1 -0.619 -1.960 -6.213 0.00 0.00 -0.015 C ATOM 118 C LIG 1 -1.997 -2.318 -5.649 0.00 0.00 +0.007 C ATOM 119 C LIG 1 -0.653 -2.068 -7.741 0.00 0.00 +0.007 C ENDBRANCH 116 117 ENDBRANCH 88 116 ENDBRANCH 85 88 ENDBRANCH 83 84 ENDBRANCH 74 83 ENDBRANCH 73 74 ENDBRANCH 71 73 ENDBRANCH 68 71 ENDBRANCH 66 67 BRANCH 66 120 ATOM 120 C LIG 1 0.902 7.388 -3.146 0.00 0.00 +0.069 C BRANCH 120 121 ATOM 121 C LIG 1 -0.150 7.789 -2.158 0.00 0.00 -0.020 A ATOM 122 C LIG 1 -1.482 7.272 -2.082 0.00 0.00 +0.003 A ATOM 123 C LIG 1 -2.091 7.844 -0.962 0.00 0.00 +0.047 A ATOM 124 C LIG 1 -3.390 7.517 -0.556 0.00 0.00 +0.026 A ATOM 125 C LIG 1 -4.100 6.593 -1.329 0.00 0.00 +0.002 A ATOM 126 C LIG 1 -3.531 6.024 -2.466 0.00 0.00 +0.001 A ATOM 127 N LIG 1 -1.185 8.721 -0.414 0.00 0.00 -0.360 N ATOM 128 H LIG 1 -1.364 9.290 0.407 0.00 0.00 +0.165 HD ATOM 129 C LIG 1 -2.226 6.350 -2.849 0.00 0.00 +0.010 A ATOM 130 C LIG 1 -0.021 8.712 -1.136 0.00 0.00 +0.087 A ENDBRANCH 120 121 ENDBRANCH 66 120 ENDBRANCH 2 66 TORSDOF 57