REMARK Name = BDB060490 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.294 -1.223 0.731 0.00 0.00 +0.089 C ATOM 2 N LIG 1 -3.385 -2.054 1.941 0.00 0.00 -0.310 N ATOM 3 H LIG 1 -3.918 -1.640 2.700 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -3.043 -3.329 2.269 0.00 0.00 +0.233 C ATOM 5 O LIG 1 -3.331 -3.703 3.413 0.00 0.00 -0.274 OA ATOM 6 C LIG 1 -2.321 -4.272 1.291 0.00 0.00 +0.156 C ATOM 7 C LIG 1 -3.307 -5.262 0.683 0.00 0.00 +0.038 C ATOM 8 N LIG 1 -1.318 -5.026 2.059 0.00 0.00 -0.303 N ATOM 9 H LIG 1 -1.689 -5.715 2.706 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 0.034 -4.896 2.136 0.00 0.00 +0.229 C ATOM 11 O LIG 1 0.668 -5.691 2.837 0.00 0.00 -0.274 OA ATOM 12 C LIG 1 0.751 -3.782 1.389 0.00 0.00 +0.205 C ATOM 13 N LIG 1 1.859 -4.288 0.514 0.00 0.00 -0.166 NA ATOM 14 C LIG 1 2.924 -3.244 0.333 0.00 0.00 +0.132 C ATOM 15 C LIG 1 4.297 -3.739 -0.153 0.00 0.00 +0.093 C ATOM 16 N LIG 1 5.099 -2.708 -0.868 0.00 0.00 -0.309 N ATOM 17 H LIG 1 5.631 -3.187 -1.586 0.00 0.00 +0.149 HD ATOM 18 C LIG 1 5.970 -1.786 -0.360 0.00 0.00 +0.234 C ATOM 19 O LIG 1 7.164 -1.971 -0.637 0.00 0.00 -0.274 OA ATOM 20 C LIG 1 5.511 -0.432 0.266 0.00 0.00 +0.159 C ATOM 21 C LIG 1 4.020 -0.240 0.542 0.00 0.00 +0.041 C ATOM 22 C LIG 1 3.577 1.204 0.779 0.00 0.00 +0.098 C ATOM 23 C LIG 1 2.235 1.289 1.480 0.00 0.00 +0.213 C ATOM 24 O LIG 1 2.153 1.597 2.668 0.00 0.00 -0.276 OA ATOM 25 N LIG 1 1.079 1.033 0.799 0.00 0.00 -0.315 N ATOM 26 H LIG 1 0.282 1.076 1.426 0.00 0.00 +0.149 HD ATOM 27 C LIG 1 0.926 0.296 -0.441 0.00 0.00 +0.104 C ATOM 28 C LIG 1 -0.377 0.598 -1.175 0.00 0.00 +0.019 C ATOM 29 C LIG 1 -1.677 0.378 -0.395 0.00 0.00 +0.003 C ATOM 30 C LIG 1 -1.856 -1.027 0.206 0.00 0.00 +0.023 C ENDROOT BRANCH 20 31 ATOM 31 N LIG 1 6.060 0.639 -0.587 0.00 0.00 -0.303 N ATOM 32 H LIG 1 6.725 1.272 -0.147 0.00 0.00 +0.149 HD ATOM 33 C LIG 1 5.620 0.843 -1.878 0.00 0.00 +0.229 C ATOM 34 O LIG 1 4.785 0.115 -2.411 0.00 0.00 -0.274 OA BRANCH 33 35 ATOM 35 C LIG 1 6.197 2.046 -2.596 0.00 0.00 +0.204 C BRANCH 35 36 ATOM 36 N LIG 1 7.597 1.973 -3.082 0.00 0.00 -0.171 NA BRANCH 36 37 ATOM 37 S LIG 1 7.902 0.933 -4.387 0.00 0.00 +0.029 S ATOM 38 O LIG 1 6.754 0.968 -5.263 0.00 0.00 -0.158 OA ATOM 39 O LIG 1 9.219 1.268 -4.888 0.00 0.00 -0.158 OA ATOM 40 C LIG 1 8.009 -0.684 -3.641 0.00 0.00 +0.215 C ENDBRANCH 36 37 BRANCH 36 41 ATOM 41 C LIG 1 8.678 2.104 -2.074 0.00 0.00 +0.132 C BRANCH 41 42 ATOM 42 C LIG 1 8.668 3.478 -1.352 0.00 0.00 +0.093 C BRANCH 42 43 ATOM 43 N LIG 1 9.557 3.463 -0.194 0.00 0.00 -0.309 N ATOM 44 H LIG 1 10.540 3.632 -0.379 0.00 0.00 +0.149 HD ATOM 45 C LIG 1 9.294 2.659 0.903 0.00 0.00 +0.236 C ATOM 46 O LIG 1 8.207 2.099 1.047 0.00 0.00 -0.274 OA BRANCH 45 47 ATOM 47 C LIG 1 10.450 2.598 1.935 0.00 0.00 +0.187 C BRANCH 47 48 ATOM 48 N LIG 1 11.711 3.044 1.311 0.00 0.00 -0.302 N ATOM 49 H LIG 1 11.923 4.035 1.293 0.00 0.00 +0.150 HD ATOM 50 C LIG 1 12.487 2.177 0.571 0.00 0.00 +0.214 C ATOM 51 O LIG 1 12.235 0.982 0.479 0.00 0.00 -0.276 OA BRANCH 50 52 ATOM 52 C LIG 1 13.572 2.867 -0.234 0.00 0.00 +0.100 C BRANCH 52 53 ATOM 53 C LIG 1 14.774 1.972 -0.512 0.00 0.00 +0.044 C BRANCH 53 54 ATOM 54 C LIG 1 15.766 2.010 0.626 0.00 0.00 -0.047 A ATOM 55 C LIG 1 15.684 1.087 1.675 0.00 0.00 +0.003 A ATOM 56 C LIG 1 16.593 1.142 2.732 0.00 0.00 +0.000 A ATOM 57 C LIG 1 17.587 2.121 2.752 0.00 0.00 +0.000 A ATOM 58 C LIG 1 17.673 3.047 1.714 0.00 0.00 +0.000 A ATOM 59 C LIG 1 16.767 2.992 0.656 0.00 0.00 +0.003 A ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 50 52 ENDBRANCH 47 48 BRANCH 47 60 ATOM 60 C LIG 1 10.142 3.416 3.209 0.00 0.00 +0.141 C ATOM 61 C LIG 1 9.589 4.812 2.944 0.00 0.00 +0.040 C BRANCH 60 62 ATOM 62 O LIG 1 9.226 2.734 4.069 0.00 0.00 -0.390 OA ATOM 63 H LIG 1 9.626 1.882 4.318 0.00 0.00 +0.210 HD ENDBRANCH 60 62 ENDBRANCH 47 60 ENDBRANCH 45 47 ENDBRANCH 42 43 BRANCH 42 64 ATOM 64 C LIG 1 8.954 4.679 -2.286 0.00 0.00 +0.058 C BRANCH 64 65 ATOM 65 C LIG 1 10.409 4.915 -2.627 0.00 0.00 -0.046 A ATOM 66 C LIG 1 11.162 5.857 -1.905 0.00 0.00 +0.004 A ATOM 67 C LIG 1 12.504 6.086 -2.216 0.00 0.00 +0.000 A ATOM 68 C LIG 1 13.109 5.376 -3.250 0.00 0.00 +0.000 A ATOM 69 C LIG 1 12.371 4.441 -3.975 0.00 0.00 +0.000 A ATOM 70 C LIG 1 11.027 4.216 -3.669 0.00 0.00 +0.004 A ENDBRANCH 64 65 ENDBRANCH 42 64 ENDBRANCH 41 42 ENDBRANCH 36 41 ENDBRANCH 35 36 ENDBRANCH 33 35 ENDBRANCH 20 31 BRANCH 13 71 ATOM 71 S LIG 1 1.283 -5.047 -0.915 0.00 0.00 +0.061 S ATOM 72 O LIG 1 -0.079 -5.487 -0.710 0.00 0.00 -0.153 OA ATOM 73 O LIG 1 1.613 -4.174 -2.022 0.00 0.00 -0.153 OA BRANCH 71 74 ATOM 74 C LIG 1 2.274 -6.510 -1.041 0.00 0.00 +0.106 A ATOM 75 C LIG 1 2.880 -6.831 -2.259 0.00 0.00 +0.037 A ATOM 76 C LIG 1 3.643 -8.004 -2.376 0.00 0.00 -0.016 A ATOM 77 C LIG 1 3.801 -8.848 -1.252 0.00 0.00 -0.018 A ATOM 78 C LIG 1 4.562 -10.022 -1.376 0.00 0.00 +0.008 A ATOM 79 C LIG 1 5.153 -10.361 -2.594 0.00 0.00 +0.001 A ATOM 80 C LIG 1 4.994 -9.533 -3.700 0.00 0.00 +0.001 A ATOM 81 C LIG 1 3.187 -8.501 -0.036 0.00 0.00 +0.010 A ATOM 82 C LIG 1 4.246 -8.359 -3.593 0.00 0.00 +0.008 A ATOM 83 C LIG 1 2.421 -7.337 0.071 0.00 0.00 +0.029 A ENDBRANCH 71 74 ENDBRANCH 13 71 BRANCH 15 84 ATOM 84 C LIG 1 5.107 -4.573 0.870 0.00 0.00 +0.058 C BRANCH 84 85 ATOM 85 C LIG 1 5.316 -3.979 2.242 0.00 0.00 -0.045 A ATOM 86 C LIG 1 6.488 -3.276 2.552 0.00 0.00 +0.007 A ATOM 87 C LIG 1 6.687 -2.751 3.834 0.00 0.00 +0.045 A ATOM 88 C LIG 1 5.712 -2.937 4.807 0.00 0.00 +0.117 A ATOM 89 C LIG 1 4.552 -3.645 4.524 0.00 0.00 +0.045 A ATOM 90 C LIG 1 4.354 -4.169 3.246 0.00 0.00 +0.007 A BRANCH 88 91 ATOM 91 O LIG 1 5.860 -2.439 6.067 0.00 0.00 -0.507 OA ATOM 92 H LIG 1 6.710 -1.971 6.117 0.00 0.00 +0.292 HD ENDBRANCH 88 91 ENDBRANCH 84 85 ENDBRANCH 15 84 BRANCH 1 93 ATOM 93 C LIG 1 -4.287 -1.634 -0.383 0.00 0.00 +0.131 C BRANCH 93 94 ATOM 94 N LIG 1 -5.680 -1.202 -0.004 0.00 0.00 -0.171 NA BRANCH 94 95 ATOM 95 S LIG 1 -6.859 -2.427 -0.126 0.00 0.00 +0.033 S ATOM 96 O LIG 1 -7.403 -2.340 -1.466 0.00 0.00 -0.158 OA ATOM 97 O LIG 1 -6.252 -3.651 0.351 0.00 0.00 -0.158 OA BRANCH 95 98 ATOM 98 C LIG 1 -8.121 -1.955 1.062 0.00 0.00 +0.188 C BRANCH 98 99 ATOM 99 C LIG 1 -9.067 -3.111 1.426 0.00 0.00 +0.005 C ATOM 100 C LIG 1 -9.972 -2.685 2.585 0.00 0.00 +0.009 C ATOM 101 C LIG 1 -9.928 -3.557 0.243 0.00 0.00 +0.009 C ENDBRANCH 98 99 ENDBRANCH 95 98 ENDBRANCH 94 95 BRANCH 94 102 ATOM 102 C LIG 1 -6.025 0.097 -0.661 0.00 0.00 +0.204 C BRANCH 102 105 ATOM 103 N LIG 1 -7.936 1.579 -0.903 0.00 0.00 -0.303 N ATOM 104 H LIG 1 -7.736 1.566 -1.901 0.00 0.00 +0.149 HD ATOM 105 C LIG 1 -7.137 0.899 -0.015 0.00 0.00 +0.229 C ATOM 106 O LIG 1 -7.299 0.959 1.200 0.00 0.00 -0.274 OA BRANCH 103 107 ATOM 107 CA LIG 1 -8.973 2.523 -0.473 0.00 0.00 +0.159 C BRANCH 107 108 ATOM 108 C LIG 1 -9.925 2.632 -1.679 0.00 0.00 +0.234 C ATOM 109 N LIG 1 -11.264 2.523 -1.376 0.00 0.00 -0.307 N ATOM 110 H LIG 1 -11.521 2.769 -0.425 0.00 0.00 +0.149 HD ATOM 111 O LIG 1 -9.495 2.748 -2.826 0.00 0.00 -0.274 OA BRANCH 109 112 ATOM 112 CA LIG 1 -12.323 2.812 -2.357 0.00 0.00 +0.114 C BRANCH 112 113 ATOM 113 C LIG 1 -13.718 2.626 -1.704 0.00 0.00 +0.134 C BRANCH 113 114 ATOM 114 N LIG 1 -13.755 3.171 -0.319 0.00 0.00 -0.171 NA BRANCH 114 115 ATOM 115 S LIG 1 -13.986 4.819 -0.070 0.00 0.00 +0.029 S ATOM 116 O LIG 1 -13.472 5.510 -1.230 0.00 0.00 -0.158 OA ATOM 117 O LIG 1 -13.494 5.122 1.255 0.00 0.00 -0.158 OA ATOM 118 C LIG 1 -15.752 5.013 -0.071 0.00 0.00 +0.215 C ENDBRANCH 114 115 BRANCH 114 119 ATOM 119 C LIG 1 -14.004 2.223 0.786 0.00 0.00 +0.204 C BRANCH 119 120 ATOM 120 C LIG 1 -15.444 1.852 1.105 0.00 0.00 +0.229 C ATOM 121 N LIG 1 -16.220 1.484 0.025 0.00 0.00 -0.303 N ATOM 122 H LIG 1 -15.999 1.912 -0.862 0.00 0.00 +0.149 HD ATOM 123 O LIG 1 -15.857 1.801 2.262 0.00 0.00 -0.274 OA BRANCH 121 124 ATOM 124 C LIG 1 -17.614 1.051 0.175 0.00 0.00 +0.156 C ATOM 125 C LIG 1 -17.781 -0.135 1.120 0.00 0.00 +0.038 C BRANCH 124 126 ATOM 126 C LIG 1 -18.505 2.280 0.455 0.00 0.00 +0.231 C ATOM 127 O LIG 1 -18.309 3.365 -0.091 0.00 0.00 -0.274 OA ATOM 128 N LIG 1 -19.590 2.121 1.266 0.00 0.00 -0.328 N ATOM 129 H LIG 1 -19.549 1.449 2.021 0.00 0.00 +0.145 HD ATOM 130 H LIG 1 -20.058 2.986 1.501 0.00 0.00 +0.145 HD ENDBRANCH 124 126 ENDBRANCH 121 124 ENDBRANCH 119 120 ENDBRANCH 114 119 ENDBRANCH 113 114 ENDBRANCH 112 113 BRANCH 112 131 ATOM 131 C LIG 1 -12.227 1.955 -3.636 0.00 0.00 +0.179 C BRANCH 131 132 ATOM 132 O LIG 1 -13.422 2.051 -4.409 0.00 0.00 -0.393 OA ATOM 133 H LIG 1 -13.196 1.742 -5.305 0.00 0.00 +0.209 HD ENDBRANCH 131 132 ENDBRANCH 112 131 ENDBRANCH 109 112 ENDBRANCH 107 108 BRANCH 107 134 ATOM 134 CB LIG 1 -8.320 3.869 -0.114 0.00 0.00 +0.034 C BRANCH 134 136 ATOM 135 CD1 LIG 1 -10.095 5.700 -0.317 0.00 0.00 +0.007 C ATOM 136 CG LIG 1 -9.175 4.923 0.620 0.00 0.00 -0.015 C ATOM 137 CD2 LIG 1 -9.951 4.353 1.806 0.00 0.00 +0.007 C ENDBRANCH 134 136 ENDBRANCH 107 134 ENDBRANCH 103 107 ENDBRANCH 102 105 ENDBRANCH 94 102 ENDBRANCH 93 94 ENDBRANCH 1 93 TORSDOF 42