REMARK Name = BDB056479 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.079 -5.348 -3.016 0.00 0.00 +0.192 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 6.929 -6.145 -4.147 0.00 0.00 +0.255 C ATOM 3 N LIG 1 6.268 -6.878 -5.085 0.00 0.00 -0.203 NA ATOM 4 O LIG 1 8.164 -5.936 -4.252 0.00 0.00 -0.272 OA BRANCH 3 5 ATOM 5 C LIG 1 5.107 -6.265 -5.687 0.00 0.00 +0.191 C ATOM 6 C LIG 1 5.679 -5.715 -7.137 0.00 0.00 +0.027 C BRANCH 5 7 ATOM 7 C LIG 1 3.932 -7.327 -5.900 0.00 0.00 +0.240 C ATOM 8 N LIG 1 4.146 -8.117 -7.062 0.00 0.00 -0.277 N ATOM 9 C LIG 1 2.820 -8.506 -7.693 0.00 0.00 +0.172 C ATOM 10 C LIG 1 2.767 -9.990 -7.434 0.00 0.00 +0.025 C ATOM 11 C LIG 1 4.007 -10.768 -6.973 0.00 0.00 +0.023 C ATOM 12 C LIG 1 4.659 -9.393 -6.875 0.00 0.00 +0.094 C ATOM 13 O LIG 1 3.256 -7.705 -4.920 0.00 0.00 -0.273 OA BRANCH 9 14 ATOM 14 C LIG 1 1.563 -7.663 -7.977 0.00 0.00 +0.254 C ATOM 15 N LIG 1 0.703 -8.367 -8.746 0.00 0.00 -0.203 NA ATOM 16 O LIG 1 1.523 -6.466 -7.712 0.00 0.00 -0.272 OA BRANCH 15 17 ATOM 17 C LIG 1 -0.590 -7.619 -9.016 0.00 0.00 +0.193 C BRANCH 17 18 ATOM 18 C LIG 1 -1.875 -8.370 -8.607 0.00 0.00 +0.255 C ATOM 19 N LIG 1 -2.011 -8.635 -7.248 0.00 0.00 -0.203 NA ATOM 20 O LIG 1 -2.749 -8.741 -9.421 0.00 0.00 -0.272 OA BRANCH 19 21 ATOM 21 C LIG 1 -3.203 -9.324 -6.779 0.00 0.00 +0.194 C BRANCH 21 22 ATOM 22 C LIG 1 -3.914 -8.958 -5.396 0.00 0.00 +0.275 C ATOM 23 O LIG 1 -4.910 -9.652 -5.100 0.00 0.00 -0.270 OA ATOM 24 N LIG 1 -3.169 -8.402 -4.167 0.00 0.00 -0.087 NA ENDBRANCH 21 22 BRANCH 21 25 ATOM 25 C LIG 1 -2.753 -10.757 -6.527 0.00 0.00 +0.025 C BRANCH 25 26 ATOM 26 C LIG 1 -2.489 -12.165 -6.011 0.00 0.00 +0.003 C BRANCH 26 27 ATOM 27 C LIG 1 -2.480 -13.518 -5.168 0.00 0.00 +0.021 C BRANCH 27 28 ATOM 28 C LIG 1 -2.248 -14.843 -4.409 0.00 0.00 +0.109 C ATOM 29 N LIG 1 -1.611 -16.110 -4.024 0.00 0.00 -0.131 NA ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 21 25 ENDBRANCH 19 21 ENDBRANCH 17 18 BRANCH 17 30 ATOM 30 C LIG 1 -0.533 -7.255 -10.522 0.00 0.00 +0.027 C BRANCH 30 31 ATOM 31 C LIG 1 0.534 -7.504 -11.857 0.00 0.00 +0.028 C BRANCH 31 32 ATOM 32 C LIG 1 1.518 -7.580 -13.098 0.00 0.00 +0.129 C BRANCH 32 33 ATOM 33 N LIG 1 1.978 -7.067 -14.487 0.00 0.00 -0.234 NA BRANCH 33 34 ATOM 34 C LIG 1 2.759 -6.013 -14.268 0.00 0.00 +0.284 C ATOM 35 N LIG 1 4.255 -6.049 -14.351 0.00 0.00 -0.104 NA ATOM 36 N LIG 1 2.076 -4.722 -14.027 0.00 0.00 -0.104 NA ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 17 30 ENDBRANCH 15 17 ENDBRANCH 9 14 ENDBRANCH 5 7 ENDBRANCH 3 5 ENDBRANCH 1 2 BRANCH 1 38 ATOM 37 C LIG 1 4.230 -5.538 -1.329 0.00 0.00 +0.264 C ATOM 38 N LIG 1 5.088 -6.140 -2.216 0.00 0.00 -0.202 NA ATOM 39 O LIG 1 3.988 -6.017 -0.186 0.00 0.00 -0.271 OA BRANCH 37 40 ATOM 40 C LIG 1 3.664 -4.069 -1.608 0.00 0.00 +0.201 C BRANCH 40 42 ATOM 41 C LIG 1 2.850 -1.757 -2.268 0.00 0.00 +0.264 C ATOM 42 N LIG 1 3.857 -2.617 -1.871 0.00 0.00 -0.194 NA ATOM 43 O LIG 1 3.191 -0.631 -2.664 0.00 0.00 -0.271 OA BRANCH 41 44 ATOM 44 C LIG 1 1.366 -1.955 -2.271 0.00 0.00 +0.201 C BRANCH 44 46 ATOM 45 C LIG 1 -1.130 -1.186 -2.584 0.00 0.00 +0.258 C ATOM 46 N LIG 1 -0.245 -2.280 -2.546 0.00 0.00 -0.194 NA ATOM 47 O LIG 1 -0.859 -0.002 -2.336 0.00 0.00 -0.272 OA BRANCH 45 48 ATOM 48 C LIG 1 -2.797 -1.706 -3.095 0.00 0.00 +0.217 C BRANCH 48 49 ATOM 49 C LIG 1 -2.759 -3.255 -3.529 0.00 0.00 +0.196 C ATOM 50 O LIG 1 -2.280 -3.588 -4.740 0.00 0.00 -0.228 OA ATOM 51 C LIG 1 -4.216 -4.067 -3.550 0.00 0.00 +0.030 C ENDBRANCH 48 49 BRANCH 48 53 ATOM 52 C LIG 1 -4.968 -0.352 -4.007 0.00 0.00 +0.258 C ATOM 53 N LIG 1 -3.564 -0.784 -4.066 0.00 0.00 -0.201 NA ATOM 54 O LIG 1 -5.362 -0.004 -5.178 0.00 0.00 -0.272 OA BRANCH 52 55 ATOM 55 C LIG 1 -6.012 -0.330 -2.691 0.00 0.00 +0.223 C BRANCH 55 57 ATOM 56 C LIG 1 -7.398 1.550 -1.687 0.00 0.00 +0.256 C ATOM 57 N LIG 1 -6.806 1.006 -2.819 0.00 0.00 -0.200 NA ATOM 58 O LIG 1 -8.503 1.163 -1.203 0.00 0.00 -0.272 OA BRANCH 56 59 ATOM 59 C LIG 1 -6.729 2.821 -1.067 0.00 0.00 +0.192 C BRANCH 59 61 ATOM 60 C LIG 1 -8.290 4.701 -1.723 0.00 0.00 +0.255 C ATOM 61 N LIG 1 -7.025 4.283 -1.391 0.00 0.00 -0.203 NA ATOM 62 O LIG 1 -8.977 4.273 -2.623 0.00 0.00 -0.272 OA BRANCH 60 63 ATOM 63 C LIG 1 -8.702 6.136 -1.110 0.00 0.00 +0.193 C BRANCH 63 65 ATOM 64 C LIG 1 -10.741 6.018 0.419 0.00 0.00 +0.255 C ATOM 65 N LIG 1 -10.036 6.638 -0.672 0.00 0.00 -0.203 NA ATOM 66 O LIG 1 -11.063 6.358 1.608 0.00 0.00 -0.272 OA BRANCH 64 67 ATOM 67 C LIG 1 -11.646 4.821 -0.137 0.00 0.00 +0.192 C ATOM 68 C LIG 1 -12.701 5.147 -1.342 0.00 0.00 +0.027 C BRANCH 67 71 ATOM 69 C LIG 1 -14.615 5.902 0.929 0.00 0.00 +0.096 C ATOM 70 C LIG 1 -13.352 5.253 1.674 0.00 0.00 +0.242 C ATOM 71 N LIG 1 -12.583 4.349 1.038 0.00 0.00 -0.204 NA ATOM 72 O LIG 1 -13.577 5.543 2.848 0.00 0.00 -0.273 OA ENDBRANCH 67 71 ENDBRANCH 64 67 ENDBRANCH 63 65 BRANCH 63 73 ATOM 73 C LIG 1 -7.566 6.893 -0.432 0.00 0.00 +0.027 C BRANCH 73 74 ATOM 74 C LIG 1 -6.160 7.490 -0.137 0.00 0.00 +0.028 C BRANCH 74 75 ATOM 75 C LIG 1 -4.698 7.645 -0.608 0.00 0.00 +0.129 C BRANCH 75 76 ATOM 76 N LIG 1 -3.528 7.541 -1.237 0.00 0.00 -0.234 NA ATOM 77 C LIG 1 -3.023 6.336 -1.178 0.00 0.00 +0.284 C ATOM 78 N LIG 1 -2.817 5.698 0.212 0.00 0.00 -0.104 NA ATOM 79 N LIG 1 -2.459 5.752 -2.388 0.00 0.00 -0.104 NA ENDBRANCH 75 76 ENDBRANCH 74 75 ENDBRANCH 73 74 ENDBRANCH 63 73 ENDBRANCH 60 63 ENDBRANCH 59 61 BRANCH 59 80 ATOM 80 C LIG 1 -6.987 2.907 0.416 0.00 0.00 +0.025 C BRANCH 80 81 ATOM 81 C LIG 1 -7.324 3.643 1.775 0.00 0.00 +0.003 C BRANCH 81 82 ATOM 82 C LIG 1 -7.663 4.750 2.735 0.00 0.00 +0.021 C BRANCH 82 83 ATOM 83 C LIG 1 -7.681 5.994 3.632 0.00 0.00 +0.109 C ATOM 84 N LIG 1 -8.106 7.249 4.216 0.00 0.00 -0.131 NA ENDBRANCH 82 83 ENDBRANCH 81 82 ENDBRANCH 80 81 ENDBRANCH 59 80 ENDBRANCH 56 59 ENDBRANCH 55 57 BRANCH 55 85 ATOM 85 C LIG 1 -7.038 -1.595 -2.675 0.00 0.00 +0.178 C BRANCH 85 86 ATOM 86 O LIG 1 -7.814 -2.809 -2.640 0.00 0.00 -0.268 OA BRANCH 86 87 ATOM 87 P LIG 1 -9.176 -3.308 -1.916 0.00 0.00 +0.533 P ATOM 88 O LIG 1 -10.448 -2.948 -2.710 0.00 0.00 -0.222 OA ATOM 89 O LIG 1 -9.201 -4.865 -1.811 0.00 0.00 -0.115 OA ATOM 90 O LIG 1 -9.224 -2.772 -0.433 0.00 0.00 -0.115 OA ENDBRANCH 86 87 ENDBRANCH 85 86 ENDBRANCH 55 85 ENDBRANCH 52 55 ENDBRANCH 48 53 ENDBRANCH 45 48 ENDBRANCH 44 46 ENDBRANCH 41 44 ENDBRANCH 40 42 ENDBRANCH 37 40 ENDBRANCH 1 38 BRANCH 1 91 ATOM 91 C LIG 1 6.952 -4.691 -1.988 0.00 0.00 +0.025 C BRANCH 91 92 ATOM 92 C LIG 1 7.269 -3.586 -1.066 0.00 0.00 +0.004 C BRANCH 92 93 ATOM 93 C LIG 1 7.166 -2.192 -0.294 0.00 0.00 +0.026 C BRANCH 93 94 ATOM 94 C LIG 1 6.862 -0.656 0.001 0.00 0.00 +0.128 C BRANCH 94 95 ATOM 95 N LIG 1 6.883 0.855 -0.119 0.00 0.00 -0.240 N ATOM 96 N LIG 1 7.809 1.582 0.556 0.00 0.00 -0.065 NA ATOM 97 N LIG 1 7.707 2.819 0.157 0.00 0.00 -0.133 NA ATOM 98 C LIG 1 6.626 2.923 -0.650 0.00 0.00 +0.102 A ATOM 99 C LIG 1 5.909 1.739 -0.685 0.00 0.00 +0.136 A BRANCH 98 100 ATOM 100 C LIG 1 6.665 3.986 -1.620 0.00 0.00 +0.106 C BRANCH 100 101 ATOM 101 S LIG 1 6.510 4.999 -2.987 0.00 0.00 -0.132 S BRANCH 101 102 ATOM 102 C LIG 1 7.456 6.352 -2.586 0.00 0.00 +0.081 C BRANCH 102 103 ATOM 103 C LIG 1 8.458 7.501 -2.566 0.00 0.00 +0.127 C BRANCH 103 104 ATOM 104 N LIG 1 9.778 7.947 -3.155 0.00 0.00 -0.204 NA ATOM 105 C LIG 1 10.822 7.427 -2.392 0.00 0.00 +0.243 C ATOM 106 O LIG 1 11.954 7.304 -2.810 0.00 0.00 -0.273 OA BRANCH 105 107 ATOM 107 C LIG 1 10.521 7.157 -0.923 0.00 0.00 +0.110 C BRANCH 107 108 ATOM 108 C LIG 1 9.743 7.351 0.396 0.00 0.00 +0.125 C BRANCH 108 109 ATOM 109 N LIG 1 8.909 7.257 1.637 0.00 0.00 -0.203 NA ATOM 110 C LIG 1 8.687 5.963 2.097 0.00 0.00 +0.265 C ATOM 111 O LIG 1 9.505 5.054 1.930 0.00 0.00 -0.271 OA BRANCH 110 112 ATOM 112 C LIG 1 7.463 5.966 3.234 0.00 0.00 +0.254 C ATOM 113 O LIG 1 6.394 6.112 2.478 0.00 0.00 -0.220 OA BRANCH 112 114 ATOM 114 C LIG 1 7.359 4.516 4.252 0.00 0.00 +0.058 C ATOM 115 C LIG 1 8.837 3.722 4.372 0.00 0.00 +0.005 C ATOM 116 C LIG 1 7.406 5.198 5.768 0.00 0.00 +0.005 C BRANCH 114 117 ATOM 117 C LIG 1 6.254 3.616 4.234 0.00 0.00 +0.156 C BRANCH 117 118 ATOM 118 O LIG 1 5.444 2.491 4.099 0.00 0.00 -0.271 OA BRANCH 118 119 ATOM 119 P LIG 1 4.872 1.813 5.495 0.00 0.00 +0.514 P ATOM 120 O LIG 1 5.959 1.805 6.635 0.00 0.00 -0.224 OA ATOM 121 O LIG 1 4.480 0.395 5.212 0.00 0.00 -0.116 OA BRANCH 119 122 ATOM 122 O LIG 1 3.512 2.564 5.949 0.00 0.00 -0.183 OA BRANCH 122 123 ATOM 123 P LIG 1 2.254 2.166 6.938 0.00 0.00 +0.514 P ATOM 124 O LIG 1 2.327 0.792 7.520 0.00 0.00 -0.224 OA ATOM 125 O LIG 1 0.965 2.621 6.223 0.00 0.00 -0.116 OA BRANCH 123 126 ATOM 126 O LIG 1 2.078 3.198 8.238 0.00 0.00 -0.269 OA BRANCH 126 127 ATOM 127 C LIG 1 3.093 3.739 8.999 0.00 0.00 +0.179 C BRANCH 127 128 ATOM 128 C LIG 1 3.455 4.656 10.136 0.00 0.00 +0.191 C ATOM 129 C LIG 1 2.962 4.521 11.735 0.00 0.00 +0.198 C ATOM 130 C LIG 1 1.989 5.825 11.976 0.00 0.00 +0.238 C ATOM 131 O LIG 1 2.175 6.619 13.055 0.00 0.00 -0.224 OA ATOM 132 C LIG 1 2.241 6.725 10.692 0.00 0.00 +0.257 C ATOM 133 O LIG 1 2.635 5.746 9.808 0.00 0.00 -0.345 OA BRANCH 132 134 ATOM 134 N LIG 1 1.236 7.530 10.046 0.00 0.00 -0.285 N ATOM 135 C LIG 1 0.836 7.349 8.722 0.00 0.00 +0.168 A ATOM 136 C LIG 1 -0.477 7.872 8.606 0.00 0.00 +0.151 A ATOM 137 C LIG 1 -1.129 7.512 7.449 0.00 0.00 +0.191 A ATOM 138 N LIG 1 -0.485 6.744 6.477 0.00 0.00 -0.215 NA ATOM 139 C LIG 1 0.787 6.322 6.752 0.00 0.00 +0.225 A ATOM 140 N LIG 1 -2.414 8.110 7.065 0.00 0.00 -0.105 NA ATOM 141 N LIG 1 -0.646 8.668 9.680 0.00 0.00 -0.230 NA ATOM 142 N LIG 1 1.577 6.764 7.740 0.00 0.00 -0.216 NA ATOM 143 C LIG 1 0.021 7.964 10.636 0.00 0.00 +0.203 A ENDBRANCH 132 134 BRANCH 129 144 ATOM 144 O LIG 1 4.063 4.541 12.717 0.00 0.00 -0.275 OA BRANCH 144 145 ATOM 145 P LIG 1 4.274 3.373 13.850 0.00 0.00 +0.532 P ATOM 146 O LIG 1 3.543 2.097 13.516 0.00 0.00 -0.222 OA ATOM 147 O LIG 1 3.782 3.852 15.230 0.00 0.00 -0.115 OA ATOM 148 O LIG 1 5.824 3.149 13.905 0.00 0.00 -0.115 OA ENDBRANCH 144 145 ENDBRANCH 129 144 ENDBRANCH 127 128 ENDBRANCH 126 127 ENDBRANCH 123 126 ENDBRANCH 122 123 ENDBRANCH 119 122 ENDBRANCH 118 119 ENDBRANCH 117 118 ENDBRANCH 114 117 ENDBRANCH 112 114 ENDBRANCH 110 112 ENDBRANCH 108 109 ENDBRANCH 107 108 ENDBRANCH 105 107 ENDBRANCH 103 104 ENDBRANCH 102 103 ENDBRANCH 101 102 ENDBRANCH 100 101 ENDBRANCH 98 100 ENDBRANCH 94 95 ENDBRANCH 93 94 ENDBRANCH 92 93 ENDBRANCH 91 92 ENDBRANCH 1 91 TORSDOF 70