REMARK Name = BDB061504 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.821 1.814 1.050 0.00 0.00 +0.159 C ATOM 2 C LIG 1 -5.495 0.588 0.143 0.00 0.00 +0.234 C ATOM 3 O LIG 1 -5.090 0.756 -1.004 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -5.718 -0.664 0.661 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -5.944 -0.739 1.645 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 -5.190 -1.910 0.093 0.00 0.00 +0.159 C ATOM 7 C LIG 1 -5.288 -2.177 -1.427 0.00 0.00 +0.234 C ATOM 8 O LIG 1 -6.123 -1.633 -2.151 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 -4.452 -3.113 -1.993 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -4.543 -3.173 -3.009 0.00 0.00 +0.150 HD ATOM 11 C LIG 1 -3.361 -3.909 -1.402 0.00 0.00 +0.163 C ATOM 12 C LIG 1 -1.988 -3.555 -2.014 0.00 0.00 +0.234 C ATOM 13 O LIG 1 -1.883 -3.017 -3.119 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 -0.831 -3.895 -1.355 0.00 0.00 -0.302 N ATOM 15 H LIG 1 0.014 -3.737 -1.902 0.00 0.00 +0.150 HD ATOM 16 C LIG 1 -0.646 -4.422 -0.008 0.00 0.00 +0.159 C ATOM 17 C LIG 1 0.049 -3.466 0.999 0.00 0.00 +0.237 C ATOM 18 O LIG 1 -0.459 -3.339 2.119 0.00 0.00 -0.274 OA ATOM 19 N LIG 1 1.328 -2.978 0.738 0.00 0.00 -0.288 N ATOM 20 C LIG 1 1.677 -2.088 -0.393 0.00 0.00 +0.162 C ATOM 21 C LIG 1 2.606 -1.037 0.235 0.00 0.00 +0.033 C ATOM 22 C LIG 1 3.318 -1.820 1.322 0.00 0.00 +0.021 C ATOM 23 C LIG 1 2.289 -2.858 -1.579 0.00 0.00 +0.234 C ATOM 24 O LIG 1 1.871 -3.967 -1.915 0.00 0.00 -0.274 OA ATOM 25 N LIG 1 3.162 -2.193 -2.411 0.00 0.00 -0.302 N ATOM 26 H LIG 1 2.949 -2.468 -3.370 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 4.637 -2.359 -2.261 0.00 0.00 +0.159 C ATOM 28 C LIG 1 5.204 -1.517 -3.425 0.00 0.00 +0.234 C ATOM 29 O LIG 1 4.829 -1.681 -4.587 0.00 0.00 -0.274 OA ATOM 30 N LIG 1 6.016 -0.440 -3.123 0.00 0.00 -0.302 N ATOM 31 H LIG 1 5.869 0.254 -3.851 0.00 0.00 +0.150 HD ATOM 32 C LIG 1 7.479 -0.647 -2.974 0.00 0.00 +0.169 C ATOM 33 C LIG 1 8.148 0.649 -2.438 0.00 0.00 +0.234 C ATOM 34 O LIG 1 9.213 1.084 -2.871 0.00 0.00 -0.274 OA ATOM 35 N LIG 1 7.517 1.218 -1.335 0.00 0.00 -0.302 N ATOM 36 H LIG 1 6.827 0.615 -0.897 0.00 0.00 +0.150 HD ATOM 37 C LIG 1 8.332 2.014 -0.406 0.00 0.00 +0.159 C ATOM 38 C LIG 1 7.682 1.972 0.985 0.00 0.00 +0.234 C ATOM 39 O LIG 1 8.003 1.093 1.790 0.00 0.00 -0.274 OA ATOM 40 N LIG 1 6.717 2.852 1.367 0.00 0.00 -0.305 N ATOM 41 H LIG 1 6.413 2.670 2.318 0.00 0.00 +0.149 HD ATOM 42 C LIG 1 5.782 3.629 0.553 0.00 0.00 +0.200 C ATOM 43 C LIG 1 4.350 3.175 0.848 0.00 0.00 +0.231 C ATOM 44 O LIG 1 4.072 1.994 1.089 0.00 0.00 -0.274 OA ATOM 45 N LIG 1 3.332 4.085 0.859 0.00 0.00 -0.305 N ATOM 46 H LIG 1 2.439 3.645 1.030 0.00 0.00 +0.149 HD ATOM 47 C LIG 1 3.317 5.433 0.282 0.00 0.00 +0.200 C ATOM 48 C LIG 1 3.039 5.329 -1.217 0.00 0.00 +0.231 C ATOM 49 O LIG 1 3.863 4.788 -1.964 0.00 0.00 -0.274 OA ATOM 50 N LIG 1 1.862 5.748 -1.764 0.00 0.00 -0.302 N ATOM 51 H LIG 1 1.783 5.477 -2.742 0.00 0.00 +0.150 HD ATOM 52 C LIG 1 0.649 6.319 -1.158 0.00 0.00 +0.168 C ATOM 53 C LIG 1 -0.064 5.369 -0.189 0.00 0.00 +0.101 C ATOM 54 S LIG 1 -1.195 4.248 -1.088 0.00 0.00 -0.149 S ATOM 55 C LIG 1 -2.662 4.391 -0.027 0.00 0.00 +0.164 C ATOM 56 C LIG 1 -3.277 5.792 -0.004 0.00 0.00 +0.223 C ATOM 57 O LIG 1 -2.730 6.792 -0.472 0.00 0.00 -0.275 OA ATOM 58 N LIG 1 -4.479 5.940 0.654 0.00 0.00 -0.303 N ATOM 59 H LIG 1 -4.915 6.839 0.478 0.00 0.00 +0.149 HD ATOM 60 C LIG 1 -5.327 4.871 1.198 0.00 0.00 +0.163 C ATOM 61 C LIG 1 -6.089 4.168 0.057 0.00 0.00 +0.234 C ATOM 62 O LIG 1 -6.469 4.780 -0.940 0.00 0.00 -0.274 OA ATOM 63 C LIG 1 2.184 -2.663 1.875 0.00 0.00 +0.109 C ATOM 64 N LIG 1 -6.404 2.841 0.166 0.00 0.00 -0.302 N ATOM 65 H LIG 1 -6.792 2.481 -0.708 0.00 0.00 +0.150 HD ENDROOT BRANCH 52 66 ATOM 66 C LIG 1 0.877 7.700 -0.530 0.00 0.00 +0.232 C ATOM 67 O LIG 1 1.982 8.186 -0.308 0.00 0.00 -0.274 OA ATOM 68 N LIG 1 -0.264 8.385 -0.203 0.00 0.00 -0.328 N ATOM 69 H LIG 1 -1.202 8.035 -0.408 0.00 0.00 +0.145 HD ATOM 70 H LIG 1 -0.193 9.360 0.068 0.00 0.00 +0.145 HD ENDBRANCH 52 66 BRANCH 37 71 ATOM 71 C LIG 1 8.730 3.420 -0.895 0.00 0.00 +0.033 C BRANCH 71 72 ATOM 72 C LIG 1 9.818 4.031 0.002 0.00 0.00 +0.023 C BRANCH 72 73 ATOM 73 C LIG 1 9.985 5.527 -0.255 0.00 0.00 +0.115 C BRANCH 73 74 ATOM 74 N LIG 1 11.118 6.048 0.487 0.00 0.00 -0.356 N ATOM 75 H LIG 1 11.876 6.372 -0.105 0.00 0.00 +0.162 HD BRANCH 74 76 ATOM 76 C LIG 1 11.107 6.559 1.739 0.00 0.00 +0.188 C ATOM 77 N LIG 1 12.071 7.247 2.232 0.00 0.00 -0.269 NA ATOM 78 H LIG 1 12.802 7.362 1.533 0.00 0.00 +0.190 HD BRANCH 76 79 ATOM 79 N LIG 1 10.060 6.253 2.532 0.00 0.00 -0.370 N ATOM 80 H LIG 1 10.290 6.519 3.489 0.00 0.00 +0.159 HD ATOM 81 H LIG 1 9.820 5.270 2.497 0.00 0.00 +0.159 HD ENDBRANCH 76 79 ENDBRANCH 74 76 ENDBRANCH 73 74 ENDBRANCH 72 73 ENDBRANCH 71 72 ENDBRANCH 37 71 BRANCH 60 82 ATOM 82 C LIG 1 -6.283 5.384 2.293 0.00 0.00 +0.067 C BRANCH 82 83 ATOM 83 C LIG 1 -7.297 6.430 1.883 0.00 0.00 -0.043 A ATOM 84 C LIG 1 -7.088 7.785 2.168 0.00 0.00 +0.040 A ATOM 85 C LIG 1 -8.051 8.742 1.805 0.00 0.00 +0.168 A ATOM 86 C LIG 1 -9.215 8.358 1.132 0.00 0.00 +0.147 A ATOM 87 C LIG 1 -9.416 7.012 0.839 0.00 0.00 +0.048 A ATOM 88 C LIG 1 -8.475 6.053 1.231 0.00 0.00 +0.007 A BRANCH 85 89 ATOM 89 N LIG 1 -7.806 10.148 2.135 0.00 0.00 +0.060 N ATOM 90 O LIG 1 -8.786 10.902 2.166 0.00 0.00 -0.126 OA ATOM 91 O LIG 1 -6.640 10.480 2.397 0.00 0.00 -0.126 OA ENDBRANCH 85 89 BRANCH 86 92 ATOM 92 O LIG 1 -10.195 9.208 0.687 0.00 0.00 -0.504 OA ATOM 93 H LIG 1 -10.082 10.090 1.093 0.00 0.00 +0.292 HD ENDBRANCH 86 92 ENDBRANCH 82 83 ENDBRANCH 60 82 BRANCH 32 94 ATOM 94 C LIG 1 8.160 -1.068 -4.287 0.00 0.00 +0.152 C BRANCH 94 95 ATOM 95 C LIG 1 9.214 -2.103 -4.015 0.00 0.00 +0.307 C ATOM 96 O LIG 1 9.104 -3.299 -4.258 0.00 0.00 -0.251 OA BRANCH 95 97 ATOM 97 O LIG 1 10.285 -1.657 -3.336 0.00 0.00 -0.481 OA ATOM 98 H LIG 1 10.786 -2.477 -3.140 0.00 0.00 +0.295 HD ENDBRANCH 95 97 ENDBRANCH 94 95 ENDBRANCH 32 94 BRANCH 27 99 ATOM 99 C LIG 1 5.029 -3.842 -2.402 0.00 0.00 +0.032 C BRANCH 99 100 ATOM 100 C LIG 1 6.501 -4.148 -2.168 0.00 0.00 +0.003 C BRANCH 100 101 ATOM 101 C LIG 1 7.011 -3.894 -0.749 0.00 0.00 +0.015 C BRANCH 101 102 ATOM 102 C LIG 1 6.469 -4.901 0.262 0.00 0.00 +0.077 C BRANCH 102 103 ATOM 103 N LIG 1 7.031 -4.622 1.579 0.00 0.00 -0.330 NA ATOM 104 H LIG 1 6.581 -3.807 1.990 0.00 0.00 +0.118 HD ATOM 105 H LIG 1 6.826 -5.401 2.205 0.00 0.00 +0.118 HD ENDBRANCH 102 103 ENDBRANCH 101 102 ENDBRANCH 100 101 ENDBRANCH 99 100 ENDBRANCH 27 99 BRANCH 16 106 ATOM 106 C LIG 1 0.073 -5.785 -0.036 0.00 0.00 +0.033 C BRANCH 106 107 ATOM 107 C LIG 1 -0.217 -6.595 1.232 0.00 0.00 +0.023 C BRANCH 107 108 ATOM 108 C LIG 1 0.625 -7.869 1.298 0.00 0.00 +0.115 C BRANCH 108 109 ATOM 109 N LIG 1 0.292 -8.592 2.507 0.00 0.00 -0.356 N ATOM 110 H LIG 1 -0.699 -8.777 2.635 0.00 0.00 +0.162 HD BRANCH 109 111 ATOM 111 C LIG 1 1.069 -9.530 3.093 0.00 0.00 +0.188 C ATOM 112 N LIG 1 2.215 -9.960 2.732 0.00 0.00 -0.269 NA ATOM 113 H LIG 1 2.503 -9.499 1.869 0.00 0.00 +0.190 HD BRANCH 111 114 ATOM 114 N LIG 1 0.482 -10.009 4.208 0.00 0.00 -0.370 N ATOM 115 H LIG 1 1.128 -10.628 4.692 0.00 0.00 +0.159 HD ATOM 116 H LIG 1 0.191 -9.265 4.830 0.00 0.00 +0.159 HD ENDBRANCH 111 114 ENDBRANCH 109 111 ENDBRANCH 108 109 ENDBRANCH 107 108 ENDBRANCH 106 107 ENDBRANCH 16 106 BRANCH 11 117 ATOM 117 C LIG 1 -3.650 -5.418 -1.516 0.00 0.00 +0.067 C BRANCH 117 118 ATOM 118 C LIG 1 -3.828 -5.943 -2.920 0.00 0.00 -0.045 A ATOM 119 C LIG 1 -2.720 -6.346 -3.676 0.00 0.00 +0.004 A ATOM 120 C LIG 1 -2.886 -6.815 -4.978 0.00 0.00 +0.000 A ATOM 121 C LIG 1 -4.160 -6.888 -5.538 0.00 0.00 +0.000 A ATOM 122 C LIG 1 -5.269 -6.485 -4.794 0.00 0.00 +0.000 A ATOM 123 C LIG 1 -5.105 -6.018 -3.490 0.00 0.00 +0.004 A ENDBRANCH 117 118 ENDBRANCH 11 117 BRANCH 6 124 ATOM 124 C LIG 1 -5.830 -3.103 0.846 0.00 0.00 +0.033 C BRANCH 124 125 ATOM 125 C LIG 1 -7.345 -3.043 1.115 0.00 0.00 +0.023 C BRANCH 125 126 ATOM 126 C LIG 1 -8.210 -2.703 -0.096 0.00 0.00 +0.115 C BRANCH 126 127 ATOM 127 N LIG 1 -9.622 -2.632 0.260 0.00 0.00 -0.356 N ATOM 128 H LIG 1 -10.082 -1.885 -0.251 0.00 0.00 +0.162 HD BRANCH 127 129 ATOM 129 C LIG 1 -10.395 -3.750 0.265 0.00 0.00 +0.188 C ATOM 130 N LIG 1 -9.948 -4.953 0.255 0.00 0.00 -0.269 NA ATOM 131 H LIG 1 -10.726 -5.615 0.231 0.00 0.00 +0.190 HD BRANCH 129 132 ATOM 132 N LIG 1 -11.705 -3.442 0.255 0.00 0.00 -0.370 N ATOM 133 H LIG 1 -12.359 -4.208 0.383 0.00 0.00 +0.159 HD ATOM 134 H LIG 1 -11.953 -2.625 0.806 0.00 0.00 +0.159 HD ENDBRANCH 129 132 ENDBRANCH 127 129 ENDBRANCH 126 127 ENDBRANCH 125 126 ENDBRANCH 124 125 ENDBRANCH 6 124 BRANCH 1 135 ATOM 135 C LIG 1 -6.740 1.587 2.259 0.00 0.00 +0.034 C BRANCH 135 137 ATOM 136 C LIG 1 -4.984 0.408 3.737 0.00 0.00 +0.007 C ATOM 137 C LIG 1 -6.004 1.535 3.612 0.00 0.00 -0.015 C ATOM 138 C LIG 1 -7.032 1.422 4.745 0.00 0.00 +0.007 C ENDBRANCH 135 137 ENDBRANCH 1 135 TORSDOF 35