REMARK Name = BDB060479 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.806 4.067 3.311 0.00 0.00 -0.166 NA ENDROOT BRANCH 1 2 ATOM 2 S LIG 1 -0.202 5.647 3.517 0.00 0.00 +0.061 S ATOM 3 O LIG 1 -0.488 6.406 2.318 0.00 0.00 -0.153 OA ATOM 4 O LIG 1 1.158 5.521 3.995 0.00 0.00 -0.153 OA BRANCH 2 5 ATOM 5 C LIG 1 -1.167 6.330 4.847 0.00 0.00 +0.106 A ATOM 6 C LIG 1 -0.632 6.340 6.140 0.00 0.00 +0.037 A ATOM 7 C LIG 1 -1.352 6.900 7.205 0.00 0.00 -0.016 A ATOM 8 C LIG 1 -2.622 7.468 6.959 0.00 0.00 -0.018 A ATOM 9 C LIG 1 -3.342 8.018 8.032 0.00 0.00 +0.008 A ATOM 10 C LIG 1 -2.813 8.015 9.325 0.00 0.00 +0.001 A ATOM 11 C LIG 1 -1.558 7.460 9.567 0.00 0.00 +0.001 A ATOM 12 C LIG 1 -3.132 7.472 5.648 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -0.831 6.908 8.511 0.00 0.00 +0.008 A ATOM 14 C LIG 1 -2.402 6.920 4.590 0.00 0.00 +0.029 A ENDBRANCH 2 5 ENDBRANCH 1 2 BRANCH 1 15 ATOM 15 C LIG 1 -0.796 3.168 4.505 0.00 0.00 +0.132 C BRANCH 15 16 ATOM 16 C LIG 1 -0.231 1.757 4.217 0.00 0.00 +0.093 C BRANCH 16 18 ATOM 17 C LIG 1 -2.233 0.339 3.809 0.00 0.00 +0.234 C ATOM 18 N LIG 1 -1.072 0.923 3.346 0.00 0.00 -0.309 N ATOM 19 H LIG 1 -0.864 0.824 2.359 0.00 0.00 +0.149 HD ATOM 20 O LIG 1 -2.665 0.575 4.941 0.00 0.00 -0.274 OA BRANCH 17 21 ATOM 21 C LIG 1 -2.861 -0.773 2.922 0.00 0.00 +0.159 C BRANCH 21 23 ATOM 22 C LIG 1 -3.185 0.287 0.742 0.00 0.00 +0.229 C ATOM 23 N LIG 1 -2.525 -0.671 1.493 0.00 0.00 -0.303 N ATOM 24 H LIG 1 -2.356 -1.546 1.001 0.00 0.00 +0.149 HD ATOM 25 O LIG 1 -3.577 1.333 1.247 0.00 0.00 -0.274 OA BRANCH 22 26 ATOM 26 C LIG 1 -3.323 -0.060 -0.739 0.00 0.00 +0.204 C BRANCH 26 27 ATOM 27 N LIG 1 -4.479 0.530 -1.484 0.00 0.00 -0.171 NA BRANCH 27 28 ATOM 28 S LIG 1 -5.956 0.515 -0.633 0.00 0.00 +0.029 S ATOM 29 O LIG 1 -6.014 -0.731 0.104 0.00 0.00 -0.158 OA ATOM 30 O LIG 1 -6.159 1.795 0.006 0.00 0.00 -0.158 OA ATOM 31 C LIG 1 -7.139 0.391 -1.951 0.00 0.00 +0.215 C ENDBRANCH 27 28 BRANCH 27 32 ATOM 32 C LIG 1 -4.126 1.799 -2.192 0.00 0.00 +0.132 C BRANCH 32 33 ATOM 33 C LIG 1 -3.333 1.489 -3.490 0.00 0.00 +0.093 C BRANCH 33 35 ATOM 34 C LIG 1 -3.581 0.057 -5.515 0.00 0.00 +0.236 C ATOM 35 N LIG 1 -4.141 0.727 -4.453 0.00 0.00 -0.309 N ATOM 36 H LIG 1 -5.037 0.374 -4.125 0.00 0.00 +0.149 HD ATOM 37 O LIG 1 -2.382 0.113 -5.788 0.00 0.00 -0.274 OA BRANCH 34 38 ATOM 38 C LIG 1 -4.560 -0.777 -6.371 0.00 0.00 +0.187 C BRANCH 38 41 ATOM 39 C LIG 1 -7.541 1.470 -7.218 0.00 0.00 +0.109 C ATOM 40 C LIG 1 -6.708 0.561 -6.360 0.00 0.00 +0.211 C ATOM 41 N LIG 1 -5.586 0.083 -6.987 0.00 0.00 -0.302 N ATOM 42 H LIG 1 -5.333 0.504 -7.873 0.00 0.00 +0.150 HD ATOM 43 O LIG 1 -7.010 0.281 -5.206 0.00 0.00 -0.276 OA ENDBRANCH 38 41 BRANCH 38 44 ATOM 44 C LIG 1 -5.052 -2.050 -5.648 0.00 0.00 +0.141 C ATOM 45 C LIG 1 -5.960 -2.908 -6.529 0.00 0.00 +0.040 C BRANCH 44 46 ATOM 46 O LIG 1 -5.735 -1.789 -4.425 0.00 0.00 -0.390 OA ATOM 47 H LIG 1 -6.500 -1.210 -4.639 0.00 0.00 +0.210 HD ENDBRANCH 44 46 ENDBRANCH 38 44 ENDBRANCH 34 38 ENDBRANCH 33 35 BRANCH 33 48 ATOM 48 C LIG 1 -2.704 2.770 -4.092 0.00 0.00 +0.058 C BRANCH 48 49 ATOM 49 C LIG 1 -3.664 3.890 -4.423 0.00 0.00 -0.046 A ATOM 50 C LIG 1 -4.504 3.814 -5.539 0.00 0.00 +0.004 A ATOM 51 C LIG 1 -5.361 4.869 -5.860 0.00 0.00 +0.000 A ATOM 52 C LIG 1 -5.370 6.020 -5.073 0.00 0.00 +0.000 A ATOM 53 C LIG 1 -4.542 6.111 -3.957 0.00 0.00 +0.000 A ATOM 54 C LIG 1 -3.696 5.048 -3.630 0.00 0.00 +0.004 A ENDBRANCH 48 49 ENDBRANCH 33 48 ENDBRANCH 32 33 ENDBRANCH 27 32 ENDBRANCH 26 27 ENDBRANCH 22 26 ENDBRANCH 21 23 BRANCH 21 55 ATOM 55 C LIG 1 -2.435 -2.161 3.434 0.00 0.00 +0.043 C BRANCH 55 56 ATOM 56 C LIG 1 -3.275 -2.687 4.603 0.00 0.00 +0.123 C BRANCH 56 57 ATOM 57 C LIG 1 -2.913 -2.160 5.963 0.00 0.00 +0.305 C ATOM 58 O LIG 1 -3.685 -2.002 6.897 0.00 0.00 -0.251 OA BRANCH 57 59 ATOM 59 O LIG 1 -1.593 -1.968 6.136 0.00 0.00 -0.481 OA ATOM 60 H LIG 1 -1.544 -1.540 7.015 0.00 0.00 +0.295 HD ENDBRANCH 57 59 ENDBRANCH 56 57 ENDBRANCH 55 56 ENDBRANCH 21 55 ENDBRANCH 17 21 ENDBRANCH 16 18 BRANCH 16 61 ATOM 61 C LIG 1 1.222 1.788 3.706 0.00 0.00 +0.058 C BRANCH 61 62 ATOM 62 C LIG 1 2.288 2.086 4.734 0.00 0.00 -0.045 A ATOM 63 C LIG 1 3.214 3.109 4.486 0.00 0.00 +0.007 A ATOM 64 C LIG 1 4.240 3.371 5.391 0.00 0.00 +0.045 A ATOM 65 C LIG 1 4.346 2.601 6.545 0.00 0.00 +0.117 A ATOM 66 C LIG 1 3.447 1.573 6.804 0.00 0.00 +0.045 A ATOM 67 C LIG 1 2.426 1.304 5.892 0.00 0.00 +0.007 A BRANCH 65 68 ATOM 68 O LIG 1 5.330 2.842 7.460 0.00 0.00 -0.507 OA ATOM 69 H LIG 1 5.848 3.604 7.148 0.00 0.00 +0.292 HD ENDBRANCH 65 68 ENDBRANCH 61 62 ENDBRANCH 16 61 ENDBRANCH 15 16 ENDBRANCH 1 15 BRANCH 1 70 ATOM 70 C LIG 1 -2.034 3.952 2.463 0.00 0.00 +0.205 C BRANCH 70 71 ATOM 71 C LIG 1 -1.672 3.787 0.987 0.00 0.00 +0.229 C ATOM 72 N LIG 1 -0.358 3.440 0.751 0.00 0.00 -0.303 N ATOM 73 H LIG 1 0.302 3.666 1.489 0.00 0.00 +0.149 HD ATOM 74 O LIG 1 -2.489 3.902 0.076 0.00 0.00 -0.274 OA BRANCH 72 75 ATOM 75 C LIG 1 0.160 3.171 -0.575 0.00 0.00 +0.156 C ATOM 76 C LIG 1 0.180 4.412 -1.462 0.00 0.00 +0.038 C BRANCH 75 77 ATOM 77 C LIG 1 1.604 2.635 -0.467 0.00 0.00 +0.233 C ATOM 78 N LIG 1 2.002 1.914 -1.574 0.00 0.00 -0.310 N ATOM 79 H LIG 1 1.239 1.421 -2.042 0.00 0.00 +0.149 HD ATOM 80 O LIG 1 2.355 2.894 0.472 0.00 0.00 -0.274 OA BRANCH 78 81 ATOM 81 C LIG 1 3.370 1.443 -1.752 0.00 0.00 +0.089 C BRANCH 81 82 ATOM 82 C LIG 1 3.670 0.181 -0.915 0.00 0.00 +0.023 C BRANCH 82 83 ATOM 83 C LIG 1 5.155 -0.215 -0.918 0.00 0.00 +0.003 C BRANCH 83 84 ATOM 84 C LIG 1 5.417 -1.617 -1.477 0.00 0.00 +0.015 C BRANCH 84 85 ATOM 85 C LIG 1 5.130 -2.720 -0.465 0.00 0.00 +0.077 C BRANCH 85 86 ATOM 86 N LIG 1 5.507 -4.016 -1.005 0.00 0.00 -0.330 NA ATOM 87 H LIG 1 4.949 -4.253 -1.820 0.00 0.00 +0.118 HD ATOM 88 H LIG 1 5.326 -4.724 -0.284 0.00 0.00 +0.118 HD ENDBRANCH 85 86 ENDBRANCH 84 85 ENDBRANCH 83 84 ENDBRANCH 82 83 ENDBRANCH 81 82 BRANCH 81 89 ATOM 89 C LIG 1 3.739 1.332 -3.257 0.00 0.00 +0.131 C BRANCH 89 90 ATOM 90 N LIG 1 3.344 0.035 -3.920 0.00 0.00 -0.171 NA BRANCH 90 91 ATOM 91 S LIG 1 4.217 -0.308 -5.368 0.00 0.00 +0.033 S ATOM 92 O LIG 1 3.921 0.782 -6.272 0.00 0.00 -0.158 OA ATOM 93 O LIG 1 3.876 -1.674 -5.711 0.00 0.00 -0.158 OA BRANCH 91 94 ATOM 94 C LIG 1 5.959 -0.257 -4.921 0.00 0.00 +0.188 C BRANCH 94 95 ATOM 95 C LIG 1 6.882 -0.748 -6.048 0.00 0.00 +0.005 C ATOM 96 C LIG 1 8.297 -0.947 -5.491 0.00 0.00 +0.009 C ATOM 97 C LIG 1 6.936 0.229 -7.224 0.00 0.00 +0.009 C ENDBRANCH 94 95 ENDBRANCH 91 94 ENDBRANCH 90 91 BRANCH 90 98 ATOM 98 C LIG 1 1.872 0.002 -4.234 0.00 0.00 +0.204 C BRANCH 98 99 ATOM 99 C LIG 1 1.004 -0.673 -3.179 0.00 0.00 +0.229 C ATOM 100 N LIG 1 1.140 -2.049 -3.091 0.00 0.00 -0.303 N ATOM 101 H LIG 1 1.831 -2.452 -3.712 0.00 0.00 +0.149 HD ATOM 102 O LIG 1 0.188 -0.024 -2.521 0.00 0.00 -0.274 OA BRANCH 100 103 ATOM 103 CA LIG 1 -0.056 -2.831 -2.790 0.00 0.00 +0.159 C BRANCH 103 104 ATOM 104 C LIG 1 -0.255 -3.167 -1.284 0.00 0.00 +0.234 C ATOM 105 N LIG 1 0.799 -3.843 -0.697 0.00 0.00 -0.307 N ATOM 106 H LIG 1 1.737 -3.538 -0.936 0.00 0.00 +0.149 HD ATOM 107 O LIG 1 -1.353 -3.071 -0.731 0.00 0.00 -0.274 OA BRANCH 105 108 ATOM 108 CA LIG 1 0.583 -4.710 0.462 0.00 0.00 +0.114 C BRANCH 108 109 ATOM 109 C LIG 1 1.553 -5.901 0.445 0.00 0.00 +0.179 C BRANCH 109 110 ATOM 110 O LIG 1 1.277 -6.837 1.483 0.00 0.00 -0.393 OA ATOM 111 H LIG 1 0.383 -7.197 1.324 0.00 0.00 +0.209 HD ENDBRANCH 109 110 ENDBRANCH 108 109 BRANCH 108 112 ATOM 112 C LIG 1 0.526 -3.970 1.813 0.00 0.00 +0.134 C BRANCH 112 113 ATOM 113 N LIG 1 1.867 -3.453 2.248 0.00 0.00 -0.171 NA BRANCH 113 114 ATOM 114 S LIG 1 1.843 -1.790 2.591 0.00 0.00 +0.029 S ATOM 115 O LIG 1 1.315 -1.125 1.419 0.00 0.00 -0.158 OA ATOM 116 O LIG 1 1.202 -1.648 3.880 0.00 0.00 -0.158 OA ATOM 117 C LIG 1 3.556 -1.331 2.770 0.00 0.00 +0.215 C ENDBRANCH 113 114 BRANCH 113 118 ATOM 118 C LIG 1 2.462 -4.307 3.326 0.00 0.00 +0.204 C BRANCH 118 119 ATOM 119 C LIG 1 3.964 -4.462 3.131 0.00 0.00 +0.229 C ATOM 120 N LIG 1 4.684 -4.582 4.301 0.00 0.00 -0.303 N ATOM 121 H LIG 1 4.207 -4.808 5.165 0.00 0.00 +0.149 HD ATOM 122 O LIG 1 4.495 -4.488 2.026 0.00 0.00 -0.274 OA BRANCH 120 123 ATOM 123 C LIG 1 6.148 -4.670 4.287 0.00 0.00 +0.156 C ATOM 124 C LIG 1 6.703 -4.138 5.603 0.00 0.00 +0.038 C BRANCH 123 125 ATOM 125 C LIG 1 6.681 -6.102 4.056 0.00 0.00 +0.231 C ATOM 126 O LIG 1 7.878 -6.375 4.004 0.00 0.00 -0.274 OA ATOM 127 N LIG 1 5.752 -7.098 3.955 0.00 0.00 -0.328 N ATOM 128 H LIG 1 4.804 -6.879 3.675 0.00 0.00 +0.145 HD ATOM 129 H LIG 1 6.104 -8.009 3.693 0.00 0.00 +0.145 HD ENDBRANCH 123 125 ENDBRANCH 120 123 ENDBRANCH 118 119 ENDBRANCH 113 118 ENDBRANCH 112 113 ENDBRANCH 108 112 ENDBRANCH 105 108 ENDBRANCH 103 104 BRANCH 103 130 ATOM 130 C LIG 1 -0.053 -4.176 -3.544 0.00 0.00 +0.035 C BRANCH 130 131 ATOM 131 C LIG 1 -0.249 -4.112 -5.061 0.00 0.00 -0.009 C ATOM 132 C LIG 1 0.957 -3.827 -6.000 0.00 0.00 +0.003 C ATOM 133 C LIG 1 -0.057 -3.209 -6.986 0.00 0.00 +0.001 C ATOM 134 C LIG 1 -0.956 -2.923 -5.769 0.00 0.00 +0.003 C ENDBRANCH 130 131 ENDBRANCH 103 130 ENDBRANCH 100 103 ENDBRANCH 98 99 ENDBRANCH 90 98 ENDBRANCH 89 90 ENDBRANCH 81 89 ENDBRANCH 78 81 ENDBRANCH 75 77 ENDBRANCH 72 75 ENDBRANCH 70 71 ENDBRANCH 1 70 TORSDOF 57