REMARK Name = BDB062958 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.992 -0.305 -6.365 0.00 0.00 +0.162 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 3.072 -1.010 -5.504 0.00 0.00 +0.237 C ATOM 3 N LIG 1 3.478 -2.283 -5.858 0.00 0.00 -0.288 N ATOM 4 C LIG 1 2.633 -3.337 -6.447 0.00 0.00 +0.162 C ATOM 5 C LIG 1 3.642 -4.391 -6.894 0.00 0.00 +0.033 C ATOM 6 C LIG 1 4.793 -4.255 -5.898 0.00 0.00 +0.021 C ATOM 7 C LIG 1 4.820 -2.769 -5.568 0.00 0.00 +0.109 C ATOM 8 O LIG 1 3.594 -0.456 -4.531 0.00 0.00 -0.274 OA BRANCH 4 9 ATOM 9 C LIG 1 1.657 -3.902 -5.380 0.00 0.00 +0.234 C ATOM 10 N LIG 1 2.120 -3.827 -4.074 0.00 0.00 -0.302 N ATOM 11 H LIG 1 2.941 -3.244 -3.966 0.00 0.00 +0.150 HD ATOM 12 O LIG 1 0.617 -4.475 -5.683 0.00 0.00 -0.274 OA BRANCH 10 13 ATOM 13 C LIG 1 1.158 -3.673 -2.971 0.00 0.00 +0.163 C ATOM 14 C LIG 1 1.137 -2.143 -2.790 0.00 0.00 +0.234 C ATOM 15 O LIG 1 0.336 -1.413 -3.369 0.00 0.00 -0.274 OA ATOM 16 N LIG 1 2.304 -1.594 -2.251 0.00 0.00 -0.302 N ATOM 17 H LIG 1 2.726 -1.022 -2.989 0.00 0.00 +0.150 HD ATOM 18 C LIG 1 2.117 -0.685 -1.115 0.00 0.00 +0.159 C ATOM 19 C LIG 1 1.390 0.580 -1.552 0.00 0.00 +0.234 C ATOM 20 O LIG 1 1.902 1.365 -2.357 0.00 0.00 -0.274 OA ATOM 21 N LIG 1 0.088 0.785 -1.235 0.00 0.00 -0.302 N ATOM 22 H LIG 1 -0.110 1.754 -1.467 0.00 0.00 +0.150 HD ATOM 23 C LIG 1 -0.761 0.353 -0.100 0.00 0.00 +0.163 C ATOM 24 C LIG 1 -0.847 -1.172 0.137 0.00 0.00 +0.234 C ATOM 25 O LIG 1 -1.089 -1.971 -0.766 0.00 0.00 -0.274 OA ATOM 26 N LIG 1 -0.781 -1.634 1.436 0.00 0.00 -0.302 N ATOM 27 H LIG 1 -1.442 -2.403 1.472 0.00 0.00 +0.150 HD ATOM 28 C LIG 1 0.472 -2.177 2.047 0.00 0.00 +0.163 C ATOM 29 C LIG 1 1.148 -3.337 1.262 0.00 0.00 +0.058 C ATOM 30 C LIG 1 0.272 -4.285 0.494 0.00 0.00 -0.029 C ATOM 31 C LIG 1 0.460 -4.731 -0.760 0.00 0.00 -0.029 C ATOM 32 C LIG 1 1.596 -4.445 -1.715 0.00 0.00 +0.058 C BRANCH 28 33 ATOM 33 C LIG 1 1.486 -1.055 2.433 0.00 0.00 +0.234 C ATOM 34 N LIG 1 2.638 -1.308 3.121 0.00 0.00 -0.302 N ATOM 35 H LIG 1 3.161 -0.452 3.290 0.00 0.00 +0.150 HD ATOM 36 O LIG 1 1.316 0.125 2.111 0.00 0.00 -0.274 OA BRANCH 34 37 ATOM 37 C LIG 1 3.127 -2.531 3.767 0.00 0.00 +0.169 C BRANCH 37 38 ATOM 38 C LIG 1 3.591 -2.167 5.201 0.00 0.00 +0.234 C ATOM 39 N LIG 1 4.930 -1.912 5.387 0.00 0.00 -0.303 N ATOM 40 H LIG 1 5.488 -1.575 4.611 0.00 0.00 +0.149 HD ATOM 41 O LIG 1 2.787 -1.972 6.114 0.00 0.00 -0.274 OA BRANCH 39 42 ATOM 42 C LIG 1 5.502 -1.738 6.723 0.00 0.00 +0.156 C ATOM 43 C LIG 1 6.943 -2.231 6.739 0.00 0.00 +0.038 C BRANCH 42 44 ATOM 44 C LIG 1 5.408 -0.276 7.212 0.00 0.00 +0.234 C ATOM 45 N LIG 1 4.148 0.274 7.113 0.00 0.00 -0.302 N ATOM 46 H LIG 1 3.373 -0.357 6.893 0.00 0.00 +0.150 HD ATOM 47 O LIG 1 6.342 0.317 7.746 0.00 0.00 -0.274 OA BRANCH 45 48 ATOM 48 C LIG 1 3.837 1.604 7.658 0.00 0.00 +0.169 C BRANCH 48 49 ATOM 49 C LIG 1 3.381 1.506 9.124 0.00 0.00 +0.231 C ATOM 50 O LIG 1 3.247 2.490 9.845 0.00 0.00 -0.274 OA ATOM 51 N LIG 1 2.979 0.273 9.562 0.00 0.00 -0.328 N ATOM 52 H LIG 1 2.793 0.207 10.555 0.00 0.00 +0.145 HD ATOM 53 H LIG 1 3.360 -0.549 9.116 0.00 0.00 +0.145 HD ENDBRANCH 48 49 BRANCH 48 54 ATOM 54 C LIG 1 2.727 2.260 6.845 0.00 0.00 +0.152 C BRANCH 54 55 ATOM 55 C LIG 1 3.123 3.641 6.421 0.00 0.00 +0.307 C ATOM 56 O LIG 1 2.557 4.675 6.725 0.00 0.00 -0.251 OA BRANCH 55 57 ATOM 57 O LIG 1 4.164 3.644 5.566 0.00 0.00 -0.481 OA ATOM 58 H LIG 1 4.327 4.594 5.365 0.00 0.00 +0.295 HD ENDBRANCH 55 57 ENDBRANCH 54 55 ENDBRANCH 48 54 ENDBRANCH 45 48 ENDBRANCH 42 44 ENDBRANCH 39 42 ENDBRANCH 37 38 BRANCH 37 59 ATOM 59 C LIG 1 4.208 -3.209 2.915 0.00 0.00 +0.152 C BRANCH 59 60 ATOM 60 C LIG 1 4.459 -4.603 3.401 0.00 0.00 +0.307 C ATOM 61 O LIG 1 4.142 -5.062 4.484 0.00 0.00 -0.251 OA BRANCH 60 62 ATOM 62 O LIG 1 5.133 -5.344 2.500 0.00 0.00 -0.481 OA ATOM 63 H LIG 1 5.247 -6.221 2.930 0.00 0.00 +0.295 HD ENDBRANCH 60 62 ENDBRANCH 59 60 ENDBRANCH 37 59 ENDBRANCH 34 37 ENDBRANCH 28 33 BRANCH 18 64 ATOM 64 C LIG 1 3.453 -0.373 -0.423 0.00 0.00 +0.041 C BRANCH 64 65 ATOM 65 C LIG 1 4.553 0.211 -1.309 0.00 0.00 +0.098 C BRANCH 65 66 ATOM 66 C LIG 1 5.823 0.364 -0.507 0.00 0.00 +0.211 C ATOM 67 O LIG 1 6.146 1.396 0.071 0.00 0.00 -0.276 OA ATOM 68 N LIG 1 6.583 -0.767 -0.398 0.00 0.00 -0.329 N ATOM 69 H LIG 1 6.581 -1.433 -1.161 0.00 0.00 +0.145 HD ATOM 70 H LIG 1 7.478 -0.625 0.052 0.00 0.00 +0.145 HD ENDBRANCH 65 66 ENDBRANCH 64 65 ENDBRANCH 18 64 BRANCH 23 71 ATOM 71 C LIG 1 -2.206 0.823 -0.475 0.00 0.00 +0.067 C BRANCH 71 72 ATOM 72 C LIG 1 -3.157 1.361 0.567 0.00 0.00 -0.045 A ATOM 73 C LIG 1 -4.498 1.549 0.168 0.00 0.00 +0.004 A ATOM 74 C LIG 1 -5.443 2.097 1.035 0.00 0.00 +0.000 A ATOM 75 C LIG 1 -5.064 2.476 2.314 0.00 0.00 +0.000 A ATOM 76 C LIG 1 -3.737 2.318 2.716 0.00 0.00 +0.000 A ATOM 77 C LIG 1 -2.792 1.756 1.853 0.00 0.00 +0.004 A ENDBRANCH 71 72 ENDBRANCH 23 71 ENDBRANCH 10 13 ENDBRANCH 4 9 ENDBRANCH 1 2 BRANCH 1 79 ATOM 78 C LIG 1 -0.192 0.771 -5.979 0.00 0.00 +0.234 C ATOM 79 N LIG 1 1.091 0.491 -5.530 0.00 0.00 -0.302 N ATOM 80 H LIG 1 1.246 0.501 -4.525 0.00 0.00 +0.150 HD ATOM 81 O LIG 1 -0.548 0.474 -7.119 0.00 0.00 -0.274 OA BRANCH 78 82 ATOM 82 C LIG 1 -1.150 1.345 -4.899 0.00 0.00 +0.161 C BRANCH 82 83 ATOM 83 N LIG 1 -0.594 2.547 -4.266 0.00 0.00 -0.302 N ATOM 84 H LIG 1 0.034 2.405 -3.487 0.00 0.00 +0.150 HD ATOM 85 C LIG 1 -0.541 3.772 -4.909 0.00 0.00 +0.234 C ATOM 86 O LIG 1 -0.682 3.889 -6.122 0.00 0.00 -0.274 OA BRANCH 85 87 ATOM 87 C LIG 1 -0.181 4.982 -4.011 0.00 0.00 +0.159 C BRANCH 87 88 ATOM 88 N LIG 1 -0.719 4.805 -2.661 0.00 0.00 -0.302 N ATOM 89 H LIG 1 -0.479 3.966 -2.138 0.00 0.00 +0.150 HD ATOM 90 C LIG 1 -1.542 5.713 -2.023 0.00 0.00 +0.236 C ATOM 91 O LIG 1 -1.726 6.853 -2.452 0.00 0.00 -0.274 OA BRANCH 90 92 ATOM 92 CA LIG 1 -2.199 5.169 -0.722 0.00 0.00 +0.184 C BRANCH 92 93 ATOM 93 N LIG 1 -1.235 5.086 0.384 0.00 0.00 -0.300 N ATOM 94 H LIG 1 -1.556 5.362 1.308 0.00 0.00 +0.150 HD ATOM 95 C LIG 1 -0.280 4.093 0.424 0.00 0.00 +0.239 C ATOM 96 O LIG 1 -0.037 3.369 -0.540 0.00 0.00 -0.273 OA BRANCH 95 97 ATOM 97 C LIG 1 0.470 3.990 1.753 0.00 0.00 +0.255 C BRANCH 97 98 ATOM 98 O LIG 1 -0.430 4.076 2.860 0.00 0.00 -0.368 OA BRANCH 98 99 ATOM 99 C LIG 1 0.244 3.798 4.094 0.00 0.00 +0.188 C BRANCH 99 100 ATOM 100 C LIG 1 -0.716 3.937 5.282 0.00 0.00 +0.188 C BRANCH 100 101 ATOM 101 O LIG 1 -1.668 2.869 5.404 0.00 0.00 -0.376 OA BRANCH 101 102 ATOM 102 C LIG 1 -1.093 1.607 5.757 0.00 0.00 +0.178 C BRANCH 102 103 ATOM 103 C LIG 1 -2.054 0.853 6.687 0.00 0.00 +0.131 C BRANCH 103 104 ATOM 104 N LIG 1 -3.271 0.397 6.020 0.00 0.00 -0.324 N ATOM 105 H LIG 1 -3.918 1.144 5.791 0.00 0.00 +0.148 HD BRANCH 104 106 ATOM 106 C LIG 1 -3.406 -0.733 5.234 0.00 0.00 +0.135 C ATOM 107 S LIG 1 -2.214 -1.892 5.022 0.00 0.00 -0.019 S BRANCH 106 108 ATOM 108 N LIG 1 -4.699 -0.803 4.730 0.00 0.00 -0.297 N ATOM 109 H LIG 1 -5.412 -0.497 5.377 0.00 0.00 +0.154 HD BRANCH 108 110 ATOM 110 C LIG 1 -5.152 -1.362 3.518 0.00 0.00 +0.033 A ATOM 111 C LIG 1 -6.502 -1.705 3.411 0.00 0.00 +0.038 A ATOM 112 C LIG 1 -6.959 -2.157 2.183 0.00 0.00 +0.068 A ATOM 113 C LIG 1 -8.295 -2.608 1.827 0.00 0.00 +0.341 C ATOM 114 O LIG 1 -8.268 -2.939 0.502 0.00 0.00 -0.440 OA ATOM 115 C LIG 1 -6.975 -2.676 -0.109 0.00 0.00 +0.196 C ATOM 116 C LIG 1 -6.438 -3.949 -0.734 0.00 0.00 +0.047 A ATOM 117 C LIG 1 -5.732 -3.860 -1.942 0.00 0.00 +0.140 A ATOM 118 C LIG 1 -5.134 -4.985 -2.514 0.00 0.00 +0.092 A ATOM 119 C LIG 1 -5.254 -6.214 -1.880 0.00 0.00 +0.120 A ATOM 120 C LIG 1 -5.956 -6.333 -0.687 0.00 0.00 +0.046 A ATOM 121 O LIG 1 -5.569 -2.682 -2.632 0.00 0.00 -0.455 OA ATOM 122 C LIG 1 -6.398 -1.633 -2.321 0.00 0.00 +0.140 A ATOM 123 C LIG 1 -6.466 -0.609 -3.264 0.00 0.00 +0.092 A ATOM 124 C LIG 1 -7.287 0.485 -3.037 0.00 0.00 +0.120 A ATOM 125 C LIG 1 -8.040 0.577 -1.872 0.00 0.00 +0.046 A ATOM 126 C LIG 1 -7.965 -0.445 -0.923 0.00 0.00 +0.015 A ATOM 127 C LIG 1 -6.546 -5.204 -0.113 0.00 0.00 +0.015 A ATOM 128 C LIG 1 -7.138 -1.566 -1.134 0.00 0.00 +0.047 A ATOM 129 O LIG 1 -9.242 -2.686 2.580 0.00 0.00 -0.245 OA ATOM 130 C LIG 1 -6.152 -2.242 1.066 0.00 0.00 +0.019 A ATOM 131 C LIG 1 -4.811 -1.920 1.156 0.00 0.00 +0.011 A ATOM 132 C LIG 1 -4.319 -1.481 2.390 0.00 0.00 +0.024 A BRANCH 119 133 ATOM 133 O LIG 1 -4.684 -7.338 -2.400 0.00 0.00 -0.507 OA ATOM 134 H LIG 1 -4.283 -7.113 -3.256 0.00 0.00 +0.292 HD ENDBRANCH 119 133 BRANCH 124 135 ATOM 135 O LIG 1 -7.316 1.459 -3.988 0.00 0.00 -0.507 OA ATOM 136 H LIG 1 -7.933 2.161 -3.720 0.00 0.00 +0.292 HD ENDBRANCH 124 135 ENDBRANCH 108 110 ENDBRANCH 106 108 ENDBRANCH 104 106 ENDBRANCH 103 104 ENDBRANCH 102 103 ENDBRANCH 101 102 ENDBRANCH 100 101 ENDBRANCH 99 100 ENDBRANCH 98 99 ENDBRANCH 97 98 ENDBRANCH 95 97 ENDBRANCH 92 93 BRANCH 92 137 ATOM 137 C LIG 1 -3.394 6.053 -0.344 0.00 0.00 +0.187 C BRANCH 137 138 ATOM 138 O LIG 1 -4.512 5.780 -1.186 0.00 0.00 -0.393 OA ATOM 139 H LIG 1 -4.788 6.631 -1.575 0.00 0.00 +0.209 HD ENDBRANCH 137 138 ENDBRANCH 92 137 ENDBRANCH 90 92 ENDBRANCH 87 88 BRANCH 87 140 ATOM 140 C LIG 1 1.321 5.300 -4.001 0.00 0.00 +0.033 C BRANCH 140 141 ATOM 141 C LIG 1 2.200 4.171 -3.451 0.00 0.00 +0.023 C BRANCH 141 142 ATOM 142 C LIG 1 3.695 4.490 -3.447 0.00 0.00 +0.115 C BRANCH 142 143 ATOM 143 N LIG 1 4.014 5.458 -2.405 0.00 0.00 -0.356 N ATOM 144 H LIG 1 3.421 6.282 -2.454 0.00 0.00 +0.162 HD BRANCH 143 145 ATOM 145 C LIG 1 5.275 5.881 -2.164 0.00 0.00 +0.188 C ATOM 146 N LIG 1 5.498 7.131 -1.966 0.00 0.00 -0.269 NA ATOM 147 H LIG 1 6.499 7.278 -1.825 0.00 0.00 +0.190 HD BRANCH 145 148 ATOM 148 N LIG 1 6.229 4.934 -2.144 0.00 0.00 -0.370 N ATOM 149 H LIG 1 5.895 4.039 -1.802 0.00 0.00 +0.159 HD ATOM 150 H LIG 1 7.083 5.206 -1.677 0.00 0.00 +0.159 HD ENDBRANCH 145 148 ENDBRANCH 143 145 ENDBRANCH 142 143 ENDBRANCH 141 142 ENDBRANCH 140 141 ENDBRANCH 87 140 ENDBRANCH 85 87 ENDBRANCH 82 83 BRANCH 82 152 ATOM 151 C LIG 1 -3.493 2.224 -4.338 0.00 0.00 +0.009 C ATOM 152 C LIG 1 -2.616 1.514 -5.383 0.00 0.00 +0.012 C ATOM 153 C LIG 1 -3.262 0.153 -5.687 0.00 0.00 +0.009 C ENDBRANCH 82 152 ENDBRANCH 78 82 ENDBRANCH 1 79 BRANCH 1 154 ATOM 154 C LIG 1 2.645 0.560 -7.477 0.00 0.00 +0.012 C ATOM 155 C LIG 1 3.468 -0.278 -8.461 0.00 0.00 +0.009 C ATOM 156 C LIG 1 3.506 1.700 -6.920 0.00 0.00 +0.009 C ENDBRANCH 1 154 TORSDOF 51