REMARK Name = BDB061499 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -6.269 2.180 -1.744 0.00 0.00 +0.159 C ATOM 2 C LIG 1 -6.163 1.006 -2.740 0.00 0.00 +0.234 C ATOM 3 O LIG 1 -6.271 1.157 -3.957 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -5.909 -0.252 -2.273 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -5.780 -0.894 -3.048 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 -5.221 -0.628 -1.026 0.00 0.00 +0.159 C ATOM 7 C LIG 1 -3.777 -0.962 -1.484 0.00 0.00 +0.234 C ATOM 8 O LIG 1 -3.156 -0.208 -2.233 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 -3.291 -2.183 -1.084 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -3.358 -2.355 -0.088 0.00 0.00 +0.150 HD ATOM 11 C LIG 1 -2.166 -2.870 -1.748 0.00 0.00 +0.163 C ATOM 12 C LIG 1 -0.798 -2.329 -1.282 0.00 0.00 +0.234 C ATOM 13 O LIG 1 -0.182 -1.466 -1.931 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 -0.235 -2.743 -0.102 0.00 0.00 -0.302 N ATOM 15 H LIG 1 0.669 -2.292 0.030 0.00 0.00 +0.150 HD ATOM 16 C LIG 1 -0.471 -3.936 0.730 0.00 0.00 +0.159 C ATOM 17 C LIG 1 -0.111 -5.196 -0.098 0.00 0.00 +0.237 C ATOM 18 O LIG 1 -0.977 -5.776 -0.759 0.00 0.00 -0.274 OA ATOM 19 N LIG 1 1.214 -5.595 -0.164 0.00 0.00 -0.288 N ATOM 20 C LIG 1 2.191 -5.394 0.912 0.00 0.00 +0.162 C ATOM 21 C LIG 1 3.175 -6.563 0.777 0.00 0.00 +0.033 C ATOM 22 C LIG 1 3.030 -7.017 -0.669 0.00 0.00 +0.021 C ATOM 23 C LIG 1 2.902 -4.031 0.842 0.00 0.00 +0.234 C ATOM 24 O LIG 1 2.861 -3.251 1.796 0.00 0.00 -0.274 OA ATOM 25 N LIG 1 3.614 -3.756 -0.299 0.00 0.00 -0.302 N ATOM 26 H LIG 1 3.436 -4.268 -1.159 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 4.600 -2.670 -0.352 0.00 0.00 +0.159 C ATOM 28 C LIG 1 4.845 -2.271 -1.821 0.00 0.00 +0.234 C ATOM 29 O LIG 1 4.415 -2.963 -2.754 0.00 0.00 -0.274 OA ATOM 30 N LIG 1 5.558 -1.154 -2.140 0.00 0.00 -0.302 N ATOM 31 H LIG 1 5.604 -0.975 -3.143 0.00 0.00 +0.150 HD ATOM 32 C LIG 1 6.339 -0.219 -1.304 0.00 0.00 +0.169 C ATOM 33 C LIG 1 6.155 1.168 -1.951 0.00 0.00 +0.234 C ATOM 34 O LIG 1 6.056 1.290 -3.177 0.00 0.00 -0.274 OA ATOM 35 N LIG 1 6.193 2.306 -1.210 0.00 0.00 -0.302 N ATOM 36 H LIG 1 6.110 3.130 -1.797 0.00 0.00 +0.150 HD ATOM 37 C LIG 1 5.834 2.509 0.198 0.00 0.00 +0.159 C ATOM 38 C LIG 1 4.867 3.718 0.244 0.00 0.00 +0.234 C ATOM 39 O LIG 1 5.234 4.861 0.519 0.00 0.00 -0.274 OA ATOM 40 N LIG 1 3.569 3.574 -0.152 0.00 0.00 -0.305 N ATOM 41 H LIG 1 3.051 4.428 0.001 0.00 0.00 +0.149 HD ATOM 42 C LIG 1 2.811 2.339 -0.289 0.00 0.00 +0.200 C ATOM 43 C LIG 1 2.320 1.882 1.081 0.00 0.00 +0.231 C ATOM 44 O LIG 1 2.867 0.947 1.670 0.00 0.00 -0.274 OA ATOM 45 N LIG 1 1.285 2.532 1.678 0.00 0.00 -0.305 N ATOM 46 H LIG 1 1.126 2.235 2.636 0.00 0.00 +0.149 HD ATOM 47 C LIG 1 0.645 3.786 1.290 0.00 0.00 +0.200 C ATOM 48 C LIG 1 1.170 4.918 2.181 0.00 0.00 +0.231 C ATOM 49 O LIG 1 1.342 4.744 3.391 0.00 0.00 -0.274 OA ATOM 50 N LIG 1 1.479 6.131 1.656 0.00 0.00 -0.302 N ATOM 51 H LIG 1 1.817 6.788 2.362 0.00 0.00 +0.150 HD ATOM 52 C LIG 1 1.193 6.725 0.344 0.00 0.00 +0.168 C ATOM 53 C LIG 1 -0.234 7.293 0.233 0.00 0.00 +0.101 C ATOM 54 S LIG 1 -1.449 6.019 -0.236 0.00 0.00 -0.149 S ATOM 55 C LIG 1 -2.971 7.021 -0.127 0.00 0.00 +0.164 C ATOM 56 C LIG 1 -3.958 6.550 -1.177 0.00 0.00 +0.223 C ATOM 57 O LIG 1 -4.053 7.118 -2.273 0.00 0.00 -0.275 OA ATOM 58 N LIG 1 -4.774 5.484 -0.925 0.00 0.00 -0.303 N ATOM 59 H LIG 1 -5.282 5.195 -1.755 0.00 0.00 +0.149 HD ATOM 60 C LIG 1 -4.720 4.525 0.180 0.00 0.00 +0.163 C ATOM 61 C LIG 1 -4.467 3.104 -0.362 0.00 0.00 +0.234 C ATOM 62 O LIG 1 -4.054 2.195 0.355 0.00 0.00 -0.274 OA ATOM 63 C LIG 1 1.563 -6.763 -0.960 0.00 0.00 +0.109 C ATOM 64 N LIG 1 -4.936 2.827 -1.642 0.00 0.00 -0.302 N ATOM 65 H LIG 1 -4.267 2.179 -2.055 0.00 0.00 +0.150 HD ENDROOT BRANCH 52 66 ATOM 66 C LIG 1 2.150 7.921 0.185 0.00 0.00 +0.232 C ATOM 67 O LIG 1 2.482 8.637 1.123 0.00 0.00 -0.274 OA ATOM 68 N LIG 1 2.529 8.226 -1.089 0.00 0.00 -0.328 N ATOM 69 H LIG 1 3.162 9.012 -1.207 0.00 0.00 +0.145 HD ATOM 70 H LIG 1 2.322 7.658 -1.903 0.00 0.00 +0.145 HD ENDBRANCH 52 66 BRANCH 60 71 ATOM 71 C LIG 1 -6.004 4.527 1.024 0.00 0.00 +0.068 C BRANCH 71 72 ATOM 72 C LIG 1 -6.260 5.824 1.743 0.00 0.00 -0.027 A ATOM 73 C LIG 1 -5.753 6.052 3.019 0.00 0.00 +0.114 A ATOM 74 N LIG 1 -5.940 7.196 3.711 0.00 0.00 -0.263 NA ATOM 75 C LIG 1 -6.680 8.155 3.116 0.00 0.00 +0.111 A ATOM 76 C LIG 1 -7.224 8.031 1.849 0.00 0.00 +0.020 A ATOM 77 C LIG 1 -7.006 6.847 1.153 0.00 0.00 +0.006 A ENDBRANCH 71 72 ENDBRANCH 60 71 BRANCH 37 78 ATOM 78 C LIG 1 7.050 2.733 1.115 0.00 0.00 +0.033 C BRANCH 78 79 ATOM 79 C LIG 1 8.320 3.327 0.492 0.00 0.00 +0.023 C BRANCH 79 80 ATOM 80 C LIG 1 8.238 4.804 0.133 0.00 0.00 +0.115 C BRANCH 80 81 ATOM 81 N LIG 1 9.448 5.253 -0.542 0.00 0.00 -0.356 N ATOM 82 H LIG 1 9.275 5.782 -1.388 0.00 0.00 +0.162 HD BRANCH 81 83 ATOM 83 C LIG 1 10.632 5.440 0.070 0.00 0.00 +0.188 C ATOM 84 N LIG 1 10.938 5.001 1.238 0.00 0.00 -0.269 NA ATOM 85 H LIG 1 11.908 5.234 1.441 0.00 0.00 +0.190 HD BRANCH 83 86 ATOM 86 N LIG 1 11.511 6.121 -0.693 0.00 0.00 -0.370 N ATOM 87 H LIG 1 12.311 6.487 -0.194 0.00 0.00 +0.159 HD ATOM 88 H LIG 1 11.107 6.806 -1.314 0.00 0.00 +0.159 HD ENDBRANCH 83 86 ENDBRANCH 81 83 ENDBRANCH 80 81 ENDBRANCH 79 80 ENDBRANCH 78 79 ENDBRANCH 37 78 BRANCH 27 89 ATOM 89 C LIG 1 5.879 -3.110 0.380 0.00 0.00 +0.032 C BRANCH 89 90 ATOM 90 C LIG 1 6.613 -4.295 -0.263 0.00 0.00 +0.003 C BRANCH 90 91 ATOM 91 C LIG 1 8.017 -4.499 0.324 0.00 0.00 +0.015 C BRANCH 91 92 ATOM 92 C LIG 1 8.005 -4.940 1.788 0.00 0.00 +0.077 C BRANCH 92 93 ATOM 93 N LIG 1 9.364 -5.034 2.313 0.00 0.00 -0.330 NA ATOM 94 H LIG 1 9.779 -4.102 2.330 0.00 0.00 +0.118 HD ATOM 95 H LIG 1 9.946 -5.586 1.679 0.00 0.00 +0.118 HD ENDBRANCH 92 93 ENDBRANCH 91 92 ENDBRANCH 90 91 ENDBRANCH 89 90 ENDBRANCH 27 89 BRANCH 32 96 ATOM 96 C LIG 1 7.828 -0.583 -1.405 0.00 0.00 +0.152 C BRANCH 96 97 ATOM 97 C LIG 1 8.571 -0.241 -0.146 0.00 0.00 +0.307 C ATOM 98 O LIG 1 8.218 -0.523 0.985 0.00 0.00 -0.251 OA BRANCH 97 99 ATOM 99 O LIG 1 9.734 0.387 -0.387 0.00 0.00 -0.481 OA ATOM 100 H LIG 1 10.121 0.605 0.490 0.00 0.00 +0.295 HD ENDBRANCH 97 99 ENDBRANCH 96 97 ENDBRANCH 32 96 BRANCH 16 101 ATOM 101 C LIG 1 -1.860 -3.990 1.389 0.00 0.00 +0.033 C BRANCH 101 102 ATOM 102 C LIG 1 -1.910 -4.946 2.598 0.00 0.00 +0.023 C BRANCH 102 103 ATOM 103 C LIG 1 -2.387 -6.362 2.243 0.00 0.00 +0.115 C BRANCH 103 104 ATOM 104 N LIG 1 -1.989 -7.296 3.278 0.00 0.00 -0.356 N ATOM 105 H LIG 1 -2.411 -7.088 4.179 0.00 0.00 +0.162 HD BRANCH 104 106 ATOM 106 C LIG 1 -0.740 -7.798 3.391 0.00 0.00 +0.188 C ATOM 107 N LIG 1 0.140 -7.933 2.471 0.00 0.00 -0.269 NA ATOM 108 H LIG 1 -0.250 -7.624 1.579 0.00 0.00 +0.190 HD BRANCH 106 109 ATOM 109 N LIG 1 -0.482 -8.217 4.644 0.00 0.00 -0.370 N ATOM 110 H LIG 1 -1.169 -8.892 4.967 0.00 0.00 +0.159 HD ATOM 111 H LIG 1 0.438 -8.654 4.667 0.00 0.00 +0.159 HD ENDBRANCH 106 109 ENDBRANCH 104 106 ENDBRANCH 103 104 ENDBRANCH 102 103 ENDBRANCH 101 102 ENDBRANCH 16 101 BRANCH 11 112 ATOM 112 C LIG 1 -2.318 -2.883 -3.292 0.00 0.00 +0.067 C BRANCH 112 113 ATOM 113 C LIG 1 -2.179 -4.276 -3.862 0.00 0.00 -0.045 A ATOM 114 C LIG 1 -3.279 -5.152 -3.855 0.00 0.00 +0.004 A ATOM 115 C LIG 1 -3.160 -6.443 -4.367 0.00 0.00 +0.000 A ATOM 116 C LIG 1 -1.938 -6.876 -4.884 0.00 0.00 +0.000 A ATOM 117 C LIG 1 -0.840 -6.017 -4.888 0.00 0.00 +0.000 A ATOM 118 C LIG 1 -0.957 -4.721 -4.380 0.00 0.00 +0.004 A ENDBRANCH 112 113 ENDBRANCH 11 112 BRANCH 6 119 ATOM 119 C LIG 1 -6.024 -1.751 -0.364 0.00 0.00 +0.033 C BRANCH 119 120 ATOM 120 C LIG 1 -5.824 -1.797 1.156 0.00 0.00 +0.023 C BRANCH 120 121 ATOM 121 C LIG 1 -6.735 -2.813 1.855 0.00 0.00 +0.115 C BRANCH 121 122 ATOM 122 N LIG 1 -8.148 -2.494 1.688 0.00 0.00 -0.356 N ATOM 123 H LIG 1 -8.497 -2.653 0.752 0.00 0.00 +0.162 HD BRANCH 122 124 ATOM 124 C LIG 1 -8.716 -1.424 2.288 0.00 0.00 +0.188 C ATOM 125 N LIG 1 -8.146 -0.664 3.148 0.00 0.00 -0.269 NA ATOM 126 H LIG 1 -8.781 0.076 3.443 0.00 0.00 +0.190 HD BRANCH 124 127 ATOM 127 N LIG 1 -9.984 -1.246 1.868 0.00 0.00 -0.370 N ATOM 128 H LIG 1 -10.534 -0.609 2.428 0.00 0.00 +0.159 HD ATOM 129 H LIG 1 -10.485 -2.121 1.737 0.00 0.00 +0.159 HD ENDBRANCH 124 127 ENDBRANCH 122 124 ENDBRANCH 121 122 ENDBRANCH 120 121 ENDBRANCH 119 120 ENDBRANCH 6 119 BRANCH 1 130 ATOM 130 C LIG 1 -7.340 3.184 -2.229 0.00 0.00 +0.034 C BRANCH 130 132 ATOM 131 C LIG 1 -9.275 1.689 -3.025 0.00 0.00 +0.007 C ATOM 132 C LIG 1 -8.819 2.766 -2.038 0.00 0.00 -0.015 C ATOM 133 C LIG 1 -9.154 2.341 -0.610 0.00 0.00 +0.007 C ENDBRANCH 130 132 ENDBRANCH 1 130 TORSDOF 33