USER MOD reduce.3.24.130724 H: found=0, std=0, add=240, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 240 hydrogens (58 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 DC O5' : rot -30:sc= 0.00425 USER MOD Single : A 4 DT C7 :methyl 150:sc= 0 (180deg=0) USER MOD Single : A 8 DG O3' : rot 180:sc= 0 USER MOD Single : B 1 DC O5' : rot 180:sc= 0 USER MOD Single : B 4 DT C7 :methyl 150:sc= 0 (180deg=0) USER MOD Single : B 8 DG O3' : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 O5' DC A 1 -8.688 -18.340 -4.691 1.00 0.00 O ATOM 2 C5' DC A 1 -8.580 -16.988 -4.298 1.00 0.00 C ATOM 3 C4' DC A 1 -8.283 -16.893 -2.796 1.00 0.00 C ATOM 4 O4' DC A 1 -7.017 -17.493 -2.571 1.00 0.00 O ATOM 5 C3' DC A 1 -8.202 -15.432 -2.332 1.00 0.00 C ATOM 6 O3' DC A 1 -9.066 -15.278 -1.222 1.00 0.00 O ATOM 7 C2' DC A 1 -6.730 -15.270 -1.968 1.00 0.00 C ATOM 8 C1' DC A 1 -6.274 -16.686 -1.675 1.00 0.00 C ATOM 9 N1 DC A 1 -4.825 -16.782 -1.996 1.00 0.00 N ATOM 10 C2 DC A 1 -3.909 -16.437 -1.000 1.00 0.00 C ATOM 11 O2 DC A 1 -4.278 -16.202 0.150 1.00 0.00 O ATOM 12 N3 DC A 1 -2.589 -16.362 -1.330 1.00 0.00 N ATOM 13 C4 DC A 1 -2.169 -16.584 -2.584 1.00 0.00 C ATOM 14 N4 DC A 1 -0.868 -16.449 -2.857 1.00 0.00 N ATOM 15 C5 DC A 1 -3.099 -16.881 -3.637 1.00 0.00 C ATOM 16 C6 DC A 1 -4.407 -16.960 -3.295 1.00 0.00 C ATOM 0 H5' DC A 1 -9.506 -16.461 -4.527 1.00 0.00 H new ATOM 0 H5'' DC A 1 -7.787 -16.500 -4.864 1.00 0.00 H new ATOM 0 H4' DC A 1 -9.082 -17.389 -2.245 1.00 0.00 H new ATOM 0 H3' DC A 1 -8.508 -14.684 -3.064 1.00 0.00 H new ATOM 0 H2' DC A 1 -6.162 -14.828 -2.786 1.00 0.00 H new ATOM 0 H2'' DC A 1 -6.601 -14.621 -1.102 1.00 0.00 H new ATOM 0 HO5' DC A 1 -8.121 -18.894 -4.115 1.00 0.00 H new ATOM 0 H1' DC A 1 -6.422 -16.984 -0.637 1.00 0.00 H new ATOM 0 H41 DC A 1 -0.526 -16.613 -3.804 1.00 0.00 H new ATOM 0 H42 DC A 1 -0.217 -16.182 -2.119 1.00 0.00 H new ATOM 0 H5 DC A 1 -2.771 -17.034 -4.654 1.00 0.00 H new ATOM 0 H6 DC A 1 -5.140 -17.168 -4.060 1.00 0.00 H new ATOM 29 P DG A 2 -9.320 -13.851 -0.517 1.00 0.00 P ATOM 30 OP1 DG A 2 -10.506 -13.976 0.359 1.00 0.00 O ATOM 31 OP2 DG A 2 -9.280 -12.794 -1.552 1.00 0.00 O ATOM 32 O5' DG A 2 -8.021 -13.687 0.420 1.00 0.00 O ATOM 33 C5' DG A 2 -7.615 -14.707 1.311 1.00 0.00 C ATOM 34 C4' DG A 2 -6.979 -14.113 2.579 1.00 0.00 C ATOM 35 O4' DG A 2 -5.644 -13.762 2.246 1.00 0.00 O ATOM 36 C3' DG A 2 -7.679 -12.845 3.077 1.00 0.00 C ATOM 37 O3' DG A 2 -7.533 -12.781 4.489 1.00 0.00 O ATOM 38 C2' DG A 2 -6.860 -11.775 2.367 1.00 0.00 C ATOM 39 C1' DG A 2 -5.450 -12.373 2.438 1.00 0.00 C ATOM 40 N9 DG A 2 -4.532 -11.968 1.339 1.00 0.00 N ATOM 41 C8 DG A 2 -4.787 -11.888 -0.014 1.00 0.00 C ATOM 42 N7 DG A 2 -3.742 -11.613 -0.742 1.00 0.00 N ATOM 43 C5 DG A 2 -2.708 -11.512 0.177 1.00 0.00 C ATOM 44 C6 DG A 2 -1.319 -11.250 -0.036 1.00 0.00 C ATOM 45 O6 DG A 2 -0.738 -11.062 -1.101 1.00 0.00 O ATOM 46 N1 DG A 2 -0.593 -11.222 1.150 1.00 0.00 N ATOM 47 C2 DG A 2 -1.134 -11.457 2.400 1.00 0.00 C ATOM 48 N2 DG A 2 -0.299 -11.387 3.442 1.00 0.00 N ATOM 49 N3 DG A 2 -2.434 -11.738 2.598 1.00 0.00 N ATOM 50 C4 DG A 2 -3.173 -11.743 1.452 1.00 0.00 C ATOM 0 H5' DG A 2 -6.900 -15.364 0.815 1.00 0.00 H new ATOM 0 H5'' DG A 2 -8.475 -15.319 1.584 1.00 0.00 H new ATOM 0 H4' DG A 2 -7.054 -14.857 3.372 1.00 0.00 H new ATOM 0 H3' DG A 2 -8.748 -12.767 2.880 1.00 0.00 H new ATOM 0 H2' DG A 2 -7.189 -11.621 1.339 1.00 0.00 H new ATOM 0 H2'' DG A 2 -6.922 -10.810 2.870 1.00 0.00 H new ATOM 0 H1' DG A 2 -5.001 -12.048 3.377 1.00 0.00 H new ATOM 0 H8 DG A 2 -5.770 -12.040 -0.435 1.00 0.00 H new ATOM 0 H1 DG A 2 0.404 -11.014 1.094 1.00 0.00 H new ATOM 0 H21 DG A 2 -0.647 -11.552 4.386 1.00 0.00 H new ATOM 0 H22 DG A 2 0.686 -11.169 3.292 1.00 0.00 H new ATOM 62 P DC A 3 -8.037 -11.520 5.373 1.00 0.00 P ATOM 63 OP1 DC A 3 -8.259 -11.991 6.759 1.00 0.00 O ATOM 64 OP2 DC A 3 -9.135 -10.846 4.645 1.00 0.00 O ATOM 65 O5' DC A 3 -6.755 -10.534 5.375 1.00 0.00 O ATOM 66 C5' DC A 3 -5.568 -10.886 6.063 1.00 0.00 C ATOM 67 C4' DC A 3 -4.441 -9.865 5.847 1.00 0.00 C ATOM 68 O4' DC A 3 -4.043 -10.039 4.508 1.00 0.00 O ATOM 69 C3' DC A 3 -4.804 -8.372 5.980 1.00 0.00 C ATOM 70 O3' DC A 3 -4.380 -7.800 7.205 1.00 0.00 O ATOM 71 C2' DC A 3 -4.076 -7.747 4.787 1.00 0.00 C ATOM 72 C1' DC A 3 -3.280 -8.904 4.200 1.00 0.00 C ATOM 73 N1 DC A 3 -3.185 -8.740 2.741 1.00 0.00 N ATOM 74 C2 DC A 3 -2.002 -8.267 2.187 1.00 0.00 C ATOM 75 O2 DC A 3 -0.987 -8.149 2.864 1.00 0.00 O ATOM 76 N3 DC A 3 -1.995 -7.935 0.866 1.00 0.00 N ATOM 77 C4 DC A 3 -3.113 -7.984 0.131 1.00 0.00 C ATOM 78 N4 DC A 3 -3.015 -7.766 -1.183 1.00 0.00 N ATOM 79 C5 DC A 3 -4.363 -8.344 0.737 1.00 0.00 C ATOM 80 C6 DC A 3 -4.332 -8.749 2.009 1.00 0.00 C ATOM 0 H5' DC A 3 -5.234 -11.868 5.727 1.00 0.00 H new ATOM 0 H5'' DC A 3 -5.780 -10.969 7.129 1.00 0.00 H new ATOM 0 H4' DC A 3 -3.703 -10.058 6.626 1.00 0.00 H new ATOM 0 H3' DC A 3 -5.881 -8.206 5.981 1.00 0.00 H new ATOM 0 H2' DC A 3 -4.777 -7.335 4.061 1.00 0.00 H new ATOM 0 H2'' DC A 3 -3.424 -6.931 5.099 1.00 0.00 H new ATOM 0 H1' DC A 3 -2.265 -8.967 4.591 1.00 0.00 H new ATOM 0 H41 DC A 3 -3.849 -7.797 -1.769 1.00 0.00 H new ATOM 0 H42 DC A 3 -2.106 -7.569 -1.601 1.00 0.00 H new ATOM 0 H5 DC A 3 -5.291 -8.290 0.187 1.00 0.00 H new ATOM 0 H6 DC A 3 -5.245 -9.094 2.471 1.00 0.00 H new ATOM 92 P DT A 4 -4.883 -6.333 7.691 1.00 0.00 P ATOM 93 OP1 DT A 4 -4.641 -6.250 9.148 1.00 0.00 O ATOM 94 OP2 DT A 4 -6.250 -6.107 7.170 1.00 0.00 O ATOM 95 O5' DT A 4 -3.909 -5.260 6.968 1.00 0.00 O ATOM 96 C5' DT A 4 -3.809 -3.930 7.453 1.00 0.00 C ATOM 97 C4' DT A 4 -2.764 -3.111 6.685 1.00 0.00 C ATOM 98 O4' DT A 4 -3.163 -2.993 5.339 1.00 0.00 O ATOM 99 C3' DT A 4 -2.634 -1.669 7.204 1.00 0.00 C ATOM 100 O3' DT A 4 -1.389 -1.530 7.869 1.00 0.00 O ATOM 101 C2' DT A 4 -2.725 -0.812 5.933 1.00 0.00 C ATOM 102 C1' DT A 4 -2.511 -1.849 4.839 1.00 0.00 C ATOM 103 N1 DT A 4 -3.132 -1.498 3.534 1.00 0.00 N ATOM 104 C2 DT A 4 -2.282 -1.278 2.455 1.00 0.00 C ATOM 105 O2 DT A 4 -1.068 -1.137 2.574 1.00 0.00 O ATOM 106 N3 DT A 4 -2.881 -1.223 1.208 1.00 0.00 N ATOM 107 C4 DT A 4 -4.235 -1.337 0.941 1.00 0.00 C ATOM 108 O4 DT A 4 -4.630 -1.320 -0.223 1.00 0.00 O ATOM 109 C5 DT A 4 -5.063 -1.471 2.126 1.00 0.00 C ATOM 110 C7 DT A 4 -6.570 -1.549 1.981 1.00 0.00 C ATOM 111 C6 DT A 4 -4.497 -1.544 3.358 1.00 0.00 C ATOM 0 H5' DT A 4 -3.547 -3.949 8.511 1.00 0.00 H new ATOM 0 H5'' DT A 4 -4.780 -3.442 7.374 1.00 0.00 H new ATOM 0 H4' DT A 4 -1.817 -3.636 6.811 1.00 0.00 H new ATOM 0 H3' DT A 4 -3.396 -1.377 7.927 1.00 0.00 H new ATOM 0 H2' DT A 4 -3.692 -0.317 5.843 1.00 0.00 H new ATOM 0 H2'' DT A 4 -1.964 -0.032 5.911 1.00 0.00 H new ATOM 0 H1' DT A 4 -1.446 -1.958 4.634 1.00 0.00 H new ATOM 0 H3 DT A 4 -2.264 -1.085 0.407 1.00 0.00 H new ATOM 0 H71 DT A 4 -6.983 -2.148 2.793 1.00 0.00 H new ATOM 0 H72 DT A 4 -6.992 -0.545 2.020 1.00 0.00 H new ATOM 0 H73 DT A 4 -6.820 -2.011 1.026 1.00 0.00 H new ATOM 0 H6 DT A 4 -5.135 -1.641 4.224 1.00 0.00 H new ATOM 124 P DA A 5 -0.953 -0.162 8.611 1.00 0.00 P ATOM 125 OP1 DA A 5 -0.022 -0.512 9.707 1.00 0.00 O ATOM 126 OP2 DA A 5 -2.175 0.618 8.909 1.00 0.00 O ATOM 127 O5' DA A 5 -0.124 0.634 7.478 1.00 0.00 O ATOM 128 C5' DA A 5 1.179 0.238 7.097 1.00 0.00 C ATOM 129 C4' DA A 5 1.888 1.149 6.108 1.00 0.00 C ATOM 130 O4' DA A 5 1.157 1.120 4.888 1.00 0.00 O ATOM 131 C3' DA A 5 1.852 2.546 6.706 1.00 0.00 C ATOM 132 O3' DA A 5 2.942 3.343 6.311 1.00 0.00 O ATOM 133 C2' DA A 5 0.613 3.043 6.008 1.00 0.00 C ATOM 134 C1' DA A 5 0.682 2.423 4.613 1.00 0.00 C ATOM 135 N9 DA A 5 -0.654 2.277 3.974 1.00 0.00 N ATOM 136 C8 DA A 5 -1.933 2.431 4.471 1.00 0.00 C ATOM 137 N7 DA A 5 -2.880 2.318 3.579 1.00 0.00 N ATOM 138 C5 DA A 5 -2.190 2.051 2.406 1.00 0.00 C ATOM 139 C6 DA A 5 -2.592 1.852 1.069 1.00 0.00 C ATOM 140 N6 DA A 5 -3.859 1.908 0.639 1.00 0.00 N ATOM 141 N1 DA A 5 -1.642 1.575 0.165 1.00 0.00 N ATOM 142 C2 DA A 5 -0.373 1.510 0.548 1.00 0.00 C ATOM 143 N3 DA A 5 0.136 1.690 1.756 1.00 0.00 N ATOM 144 C4 DA A 5 -0.841 1.972 2.653 1.00 0.00 C ATOM 0 H5' DA A 5 1.122 -0.761 6.665 1.00 0.00 H new ATOM 0 H5'' DA A 5 1.792 0.162 7.995 1.00 0.00 H new ATOM 0 H4' DA A 5 2.916 0.842 5.917 1.00 0.00 H new ATOM 0 H3' DA A 5 1.875 2.568 7.796 1.00 0.00 H new ATOM 0 H2' DA A 5 -0.290 2.734 6.535 1.00 0.00 H new ATOM 0 H2'' DA A 5 0.596 4.132 5.958 1.00 0.00 H new ATOM 0 H1' DA A 5 1.285 3.033 3.940 1.00 0.00 H new ATOM 0 H8 DA A 5 -2.134 2.629 5.514 1.00 0.00 H new ATOM 0 H61 DA A 5 -4.070 1.752 -0.347 1.00 0.00 H new ATOM 0 H62 DA A 5 -4.613 2.106 1.297 1.00 0.00 H new ATOM 0 H2 DA A 5 0.339 1.279 -0.230 1.00 0.00 H new ATOM 156 P DG A 6 4.448 3.211 6.905 1.00 0.00 P ATOM 157 OP1 DG A 6 5.033 1.933 6.442 1.00 0.00 O ATOM 158 OP2 DG A 6 4.425 3.547 8.345 1.00 0.00 O ATOM 159 O5' DG A 6 5.156 4.422 6.091 1.00 0.00 O ATOM 160 C5' DG A 6 4.513 4.888 4.924 1.00 0.00 C ATOM 161 C4' DG A 6 5.269 5.788 3.952 1.00 0.00 C ATOM 162 O4' DG A 6 4.237 6.289 3.126 1.00 0.00 O ATOM 163 C3' DG A 6 5.878 6.982 4.685 1.00 0.00 C ATOM 164 O3' DG A 6 6.836 7.737 3.961 1.00 0.00 O ATOM 165 C2' DG A 6 4.672 7.898 4.784 1.00 0.00 C ATOM 166 C1' DG A 6 4.105 7.668 3.382 1.00 0.00 C ATOM 167 N9 DG A 6 2.701 8.074 3.181 1.00 0.00 N ATOM 168 C8 DG A 6 1.759 8.533 4.069 1.00 0.00 C ATOM 169 N7 DG A 6 0.589 8.752 3.533 1.00 0.00 N ATOM 170 C5 DG A 6 0.760 8.403 2.196 1.00 0.00 C ATOM 171 C6 DG A 6 -0.185 8.321 1.128 1.00 0.00 C ATOM 172 O6 DG A 6 -1.386 8.578 1.153 1.00 0.00 O ATOM 173 N1 DG A 6 0.401 7.884 -0.057 1.00 0.00 N ATOM 174 C2 DG A 6 1.720 7.500 -0.193 1.00 0.00 C ATOM 175 N2 DG A 6 2.133 7.088 -1.395 1.00 0.00 N ATOM 176 N3 DG A 6 2.593 7.527 0.821 1.00 0.00 N ATOM 177 C4 DG A 6 2.053 7.994 1.977 1.00 0.00 C ATOM 0 H5' DG A 6 3.619 5.427 5.238 1.00 0.00 H new ATOM 0 H5'' DG A 6 4.179 4.014 4.365 1.00 0.00 H new ATOM 0 H4' DG A 6 6.070 5.259 3.436 1.00 0.00 H new ATOM 0 H3' DG A 6 6.383 6.637 5.587 1.00 0.00 H new ATOM 0 H2' DG A 6 3.981 7.605 5.574 1.00 0.00 H new ATOM 0 H2'' DG A 6 4.943 8.938 4.967 1.00 0.00 H new ATOM 0 H1' DG A 6 4.664 8.303 2.695 1.00 0.00 H new ATOM 0 H8 DG A 6 1.967 8.698 5.116 1.00 0.00 H new ATOM 0 H1 DG A 6 -0.189 7.845 -0.888 1.00 0.00 H new ATOM 0 H21 DG A 6 3.101 6.797 -1.530 1.00 0.00 H new ATOM 0 H22 DG A 6 1.480 7.064 -2.178 1.00 0.00 H new ATOM 189 P DC A 7 8.240 7.180 3.399 1.00 0.00 P ATOM 190 OP1 DC A 7 8.269 5.701 3.439 1.00 0.00 O ATOM 191 OP2 DC A 7 9.327 7.959 4.029 1.00 0.00 O ATOM 192 O5' DC A 7 8.083 7.670 1.870 1.00 0.00 O ATOM 193 C5' DC A 7 7.429 6.887 0.887 1.00 0.00 C ATOM 194 C4' DC A 7 6.796 7.763 -0.205 1.00 0.00 C ATOM 195 O4' DC A 7 5.552 8.255 0.289 1.00 0.00 O ATOM 196 C3' DC A 7 7.641 8.993 -0.600 1.00 0.00 C ATOM 197 O3' DC A 7 7.669 9.074 -2.021 1.00 0.00 O ATOM 198 C2' DC A 7 6.809 10.109 0.042 1.00 0.00 C ATOM 199 C1' DC A 7 5.411 9.563 -0.216 1.00 0.00 C ATOM 200 N1 DC A 7 4.260 10.305 0.394 1.00 0.00 N ATOM 201 C2 DC A 7 3.078 10.406 -0.355 1.00 0.00 C ATOM 202 O2 DC A 7 3.016 10.047 -1.529 1.00 0.00 O ATOM 203 N3 DC A 7 1.964 10.918 0.238 1.00 0.00 N ATOM 204 C4 DC A 7 1.998 11.392 1.489 1.00 0.00 C ATOM 205 N4 DC A 7 0.865 11.863 2.019 1.00 0.00 N ATOM 206 C5 DC A 7 3.224 11.422 2.234 1.00 0.00 C ATOM 207 C6 DC A 7 4.319 10.875 1.651 1.00 0.00 C ATOM 0 H5' DC A 7 6.657 6.279 1.359 1.00 0.00 H new ATOM 0 H5'' DC A 7 8.143 6.200 0.434 1.00 0.00 H new ATOM 0 H4' DC A 7 6.700 7.132 -1.089 1.00 0.00 H new ATOM 0 H3' DC A 7 8.684 9.005 -0.285 1.00 0.00 H new ATOM 0 H2' DC A 7 7.021 10.231 1.104 1.00 0.00 H new ATOM 0 H2'' DC A 7 6.974 11.078 -0.429 1.00 0.00 H new ATOM 0 H1' DC A 7 5.130 9.647 -1.266 1.00 0.00 H new ATOM 0 H41 DC A 7 0.861 12.230 2.970 1.00 0.00 H new ATOM 0 H42 DC A 7 0.004 11.855 1.472 1.00 0.00 H new ATOM 0 H5 DC A 7 3.273 11.862 3.219 1.00 0.00 H new ATOM 0 H6 DC A 7 5.260 10.885 2.182 1.00 0.00 H new ATOM 219 P DG A 8 8.549 10.170 -2.834 1.00 0.00 P ATOM 220 OP1 DG A 8 9.617 9.450 -3.563 1.00 0.00 O ATOM 221 OP2 DG A 8 8.907 11.272 -1.914 1.00 0.00 O ATOM 222 O5' DG A 8 7.494 10.747 -3.919 1.00 0.00 O ATOM 223 C5' DG A 8 6.174 11.077 -3.539 1.00 0.00 C ATOM 224 C4' DG A 8 5.682 12.402 -4.073 1.00 0.00 C ATOM 225 O4' DG A 8 4.424 12.451 -3.453 1.00 0.00 O ATOM 226 C3' DG A 8 6.410 13.637 -3.558 1.00 0.00 C ATOM 227 O3' DG A 8 7.403 14.077 -4.459 1.00 0.00 O ATOM 228 C2' DG A 8 5.256 14.638 -3.472 1.00 0.00 C ATOM 229 C1' DG A 8 3.992 13.768 -3.541 1.00 0.00 C ATOM 230 N9 DG A 8 3.121 13.953 -2.362 1.00 0.00 N ATOM 231 C8 DG A 8 3.460 13.786 -1.044 1.00 0.00 C ATOM 232 N7 DG A 8 2.478 13.982 -0.212 1.00 0.00 N ATOM 233 C5 DG A 8 1.400 14.283 -1.038 1.00 0.00 C ATOM 234 C6 DG A 8 0.044 14.568 -0.702 1.00 0.00 C ATOM 235 O6 DG A 8 -0.473 14.575 0.413 1.00 0.00 O ATOM 236 N1 DG A 8 -0.727 14.867 -1.821 1.00 0.00 N ATOM 237 C2 DG A 8 -0.261 14.851 -3.122 1.00 0.00 C ATOM 238 N2 DG A 8 -1.140 15.136 -4.088 1.00 0.00 N ATOM 239 N3 DG A 8 1.011 14.560 -3.442 1.00 0.00 N ATOM 240 C4 DG A 8 1.789 14.289 -2.357 1.00 0.00 C ATOM 0 H5' DG A 8 6.116 11.094 -2.451 1.00 0.00 H new ATOM 0 H5'' DG A 8 5.503 10.289 -3.882 1.00 0.00 H new ATOM 0 H4' DG A 8 5.771 12.432 -5.159 1.00 0.00 H new ATOM 0 H3' DG A 8 6.947 13.479 -2.623 1.00 0.00 H new ATOM 0 H2' DG A 8 5.295 15.211 -2.545 1.00 0.00 H new ATOM 0 H2'' DG A 8 5.290 15.356 -4.292 1.00 0.00 H new ATOM 0 HO3' DG A 8 7.847 14.871 -4.095 1.00 0.00 H new ATOM 0 H1' DG A 8 3.447 14.025 -4.449 1.00 0.00 H new ATOM 0 H8 DG A 8 4.455 13.515 -0.724 1.00 0.00 H new ATOM 0 H1 DG A 8 -1.705 15.115 -1.671 1.00 0.00 H new ATOM 0 H21 DG A 8 -0.843 15.137 -5.064 1.00 0.00 H new ATOM 0 H22 DG A 8 -2.108 15.353 -3.849 1.00 0.00 H new TER 253 DG A 8 ATOM 254 O5' DC B 1 -9.659 19.032 -1.135 1.00 0.00 O ATOM 255 C5' DC B 1 -9.442 17.655 -1.357 1.00 0.00 C ATOM 256 C4' DC B 1 -8.445 17.450 -2.503 1.00 0.00 C ATOM 257 O4' DC B 1 -7.201 17.995 -2.092 1.00 0.00 O ATOM 258 C3' DC B 1 -8.231 15.957 -2.795 1.00 0.00 C ATOM 259 O3' DC B 1 -8.444 15.743 -4.177 1.00 0.00 O ATOM 260 C2' DC B 1 -6.783 15.732 -2.376 1.00 0.00 C ATOM 261 C1' DC B 1 -6.160 17.112 -2.466 1.00 0.00 C ATOM 262 N1 DC B 1 -5.052 17.191 -1.478 1.00 0.00 N ATOM 263 C2 DC B 1 -3.784 16.767 -1.877 1.00 0.00 C ATOM 264 O2 DC B 1 -3.552 16.466 -3.047 1.00 0.00 O ATOM 265 N3 DC B 1 -2.798 16.689 -0.937 1.00 0.00 N ATOM 266 C4 DC B 1 -3.038 16.985 0.348 1.00 0.00 C ATOM 267 N4 DC B 1 -2.043 16.853 1.233 1.00 0.00 N ATOM 268 C5 DC B 1 -4.348 17.366 0.793 1.00 0.00 C ATOM 269 C6 DC B 1 -5.315 17.445 -0.151 1.00 0.00 C ATOM 0 H5' DC B 1 -10.386 17.165 -1.596 1.00 0.00 H new ATOM 0 H5'' DC B 1 -9.062 17.189 -0.448 1.00 0.00 H new ATOM 0 H4' DC B 1 -8.832 17.931 -3.401 1.00 0.00 H new ATOM 0 H3' DC B 1 -8.902 15.273 -2.275 1.00 0.00 H new ATOM 0 H2' DC B 1 -6.717 15.329 -1.365 1.00 0.00 H new ATOM 0 H2'' DC B 1 -6.282 15.023 -3.035 1.00 0.00 H new ATOM 0 HO5' DC B 1 -10.299 19.148 -0.402 1.00 0.00 H new ATOM 0 H1' DC B 1 -5.760 17.344 -3.453 1.00 0.00 H new ATOM 0 H41 DC B 1 -2.203 17.073 2.216 1.00 0.00 H new ATOM 0 H42 DC B 1 -1.125 16.533 0.924 1.00 0.00 H new ATOM 0 H5 DC B 1 -4.553 17.580 1.832 1.00 0.00 H new ATOM 0 H6 DC B 1 -6.318 17.714 0.145 1.00 0.00 H new ATOM 282 P DG B 2 -8.400 14.272 -4.838 1.00 0.00 P ATOM 283 OP1 DG B 2 -8.997 14.358 -6.190 1.00 0.00 O ATOM 284 OP2 DG B 2 -8.933 13.296 -3.863 1.00 0.00 O ATOM 285 O5' DG B 2 -6.821 14.004 -5.005 1.00 0.00 O ATOM 286 C5' DG B 2 -5.970 14.953 -5.621 1.00 0.00 C ATOM 287 C4' DG B 2 -4.799 14.264 -6.341 1.00 0.00 C ATOM 288 O4' DG B 2 -3.848 13.927 -5.344 1.00 0.00 O ATOM 289 C3' DG B 2 -5.197 12.972 -7.058 1.00 0.00 C ATOM 290 O3' DG B 2 -4.348 12.812 -8.188 1.00 0.00 O ATOM 291 C2' DG B 2 -4.903 11.945 -5.971 1.00 0.00 C ATOM 292 C1' DG B 2 -3.635 12.528 -5.341 1.00 0.00 C ATOM 293 N9 DG B 2 -3.420 12.177 -3.911 1.00 0.00 N ATOM 294 C8 DG B 2 -4.327 12.185 -2.873 1.00 0.00 C ATOM 295 N7 DG B 2 -3.807 11.932 -1.704 1.00 0.00 N ATOM 296 C5 DG B 2 -2.456 11.750 -1.969 1.00 0.00 C ATOM 297 C6 DG B 2 -1.378 11.462 -1.076 1.00 0.00 C ATOM 298 O6 DG B 2 -1.414 11.341 0.146 1.00 0.00 O ATOM 299 N1 DG B 2 -0.164 11.313 -1.740 1.00 0.00 N ATOM 300 C2 DG B 2 0.008 11.481 -3.100 1.00 0.00 C ATOM 301 N2 DG B 2 1.238 11.283 -3.584 1.00 0.00 N ATOM 302 N3 DG B 2 -0.996 11.803 -3.932 1.00 0.00 N ATOM 303 C4 DG B 2 -2.205 11.909 -3.313 1.00 0.00 C ATOM 0 H5' DG B 2 -5.584 15.641 -4.869 1.00 0.00 H new ATOM 0 H5'' DG B 2 -6.540 15.548 -6.335 1.00 0.00 H new ATOM 0 H4' DG B 2 -4.420 14.948 -7.100 1.00 0.00 H new ATOM 0 H3' DG B 2 -6.218 12.916 -7.435 1.00 0.00 H new ATOM 0 H2' DG B 2 -5.718 11.863 -5.252 1.00 0.00 H new ATOM 0 H2'' DG B 2 -4.737 10.949 -6.381 1.00 0.00 H new ATOM 0 H1' DG B 2 -2.781 12.147 -5.901 1.00 0.00 H new ATOM 0 H8 DG B 2 -5.379 12.384 -3.016 1.00 0.00 H new ATOM 0 H1 DG B 2 0.654 11.063 -1.185 1.00 0.00 H new ATOM 0 H21 DG B 2 1.417 11.394 -4.582 1.00 0.00 H new ATOM 0 H22 DG B 2 1.997 11.020 -2.955 1.00 0.00 H new ATOM 315 P DC B 3 -4.364 11.493 -9.130 1.00 0.00 P ATOM 316 OP1 DC B 3 -3.844 11.873 -10.462 1.00 0.00 O ATOM 317 OP2 DC B 3 -5.695 10.853 -9.019 1.00 0.00 O ATOM 318 O5' DC B 3 -3.278 10.523 -8.424 1.00 0.00 O ATOM 319 C5' DC B 3 -1.902 10.853 -8.422 1.00 0.00 C ATOM 320 C4' DC B 3 -1.064 9.863 -7.603 1.00 0.00 C ATOM 321 O4' DC B 3 -1.453 10.062 -6.264 1.00 0.00 O ATOM 322 C3' DC B 3 -1.276 8.361 -7.883 1.00 0.00 C ATOM 323 O3' DC B 3 -0.199 7.797 -8.611 1.00 0.00 O ATOM 324 C2' DC B 3 -1.390 7.770 -6.474 1.00 0.00 C ATOM 325 C1' DC B 3 -0.993 8.932 -5.575 1.00 0.00 C ATOM 326 N1 DC B 3 -1.678 8.811 -4.279 1.00 0.00 N ATOM 327 C2 DC B 3 -0.972 8.353 -3.169 1.00 0.00 C ATOM 328 O2 DC B 3 0.240 8.164 -3.216 1.00 0.00 O ATOM 329 N3 DC B 3 -1.665 8.116 -2.020 1.00 0.00 N ATOM 330 C4 DC B 3 -2.997 8.240 -1.972 1.00 0.00 C ATOM 331 N4 DC B 3 -3.605 8.117 -0.788 1.00 0.00 N ATOM 332 C5 DC B 3 -3.736 8.571 -3.156 1.00 0.00 C ATOM 333 C6 DC B 3 -3.036 8.881 -4.250 1.00 0.00 C ATOM 0 H5' DC B 3 -1.773 11.857 -8.017 1.00 0.00 H new ATOM 0 H5'' DC B 3 -1.535 10.874 -9.448 1.00 0.00 H new ATOM 0 H4' DC B 3 -0.024 10.066 -7.858 1.00 0.00 H new ATOM 0 H3' DC B 3 -2.148 8.160 -8.505 1.00 0.00 H new ATOM 0 H2' DC B 3 -2.402 7.425 -6.263 1.00 0.00 H new ATOM 0 H2'' DC B 3 -0.728 6.914 -6.342 1.00 0.00 H new ATOM 0 H1' DC B 3 0.077 8.972 -5.371 1.00 0.00 H new ATOM 0 H41 DC B 3 -4.619 8.207 -0.724 1.00 0.00 H new ATOM 0 H42 DC B 3 -3.055 7.933 0.051 1.00 0.00 H new ATOM 0 H5 DC B 3 -4.816 8.570 -3.162 1.00 0.00 H new ATOM 0 H6 DC B 3 -3.564 9.197 -5.138 1.00 0.00 H new ATOM 345 P DT B 4 -0.262 6.292 -9.213 1.00 0.00 P ATOM 346 OP1 DT B 4 0.580 6.265 -10.428 1.00 0.00 O ATOM 347 OP2 DT B 4 -1.680 5.875 -9.299 1.00 0.00 O ATOM 348 O5' DT B 4 0.449 5.360 -8.102 1.00 0.00 O ATOM 349 C5' DT B 4 0.820 4.026 -8.414 1.00 0.00 C ATOM 350 C4' DT B 4 1.434 3.333 -7.193 1.00 0.00 C ATOM 351 O4' DT B 4 0.410 3.178 -6.232 1.00 0.00 O ATOM 352 C3' DT B 4 1.942 1.917 -7.520 1.00 0.00 C ATOM 353 O3' DT B 4 3.345 1.866 -7.318 1.00 0.00 O ATOM 354 C2' DT B 4 1.183 1.024 -6.532 1.00 0.00 C ATOM 355 C1' DT B 4 0.738 2.031 -5.481 1.00 0.00 C ATOM 356 N1 DT B 4 -0.474 1.620 -4.722 1.00 0.00 N ATOM 357 C2 DT B 4 -0.349 1.463 -3.345 1.00 0.00 C ATOM 358 O2 DT B 4 0.733 1.436 -2.763 1.00 0.00 O ATOM 359 N3 DT B 4 -1.532 1.334 -2.641 1.00 0.00 N ATOM 360 C4 DT B 4 -2.814 1.353 -3.160 1.00 0.00 C ATOM 361 O4 DT B 4 -3.783 1.320 -2.401 1.00 0.00 O ATOM 362 C5 DT B 4 -2.856 1.412 -4.610 1.00 0.00 C ATOM 363 C7 DT B 4 -4.197 1.369 -5.317 1.00 0.00 C ATOM 364 C6 DT B 4 -1.708 1.538 -5.327 1.00 0.00 C ATOM 0 H5' DT B 4 1.536 4.025 -9.236 1.00 0.00 H new ATOM 0 H5'' DT B 4 -0.054 3.470 -8.752 1.00 0.00 H new ATOM 0 H4' DT B 4 2.271 3.940 -6.847 1.00 0.00 H new ATOM 0 H3' DT B 4 1.773 1.606 -8.551 1.00 0.00 H new ATOM 0 H2' DT B 4 0.337 0.522 -7.001 1.00 0.00 H new ATOM 0 H2'' DT B 4 1.821 0.247 -6.110 1.00 0.00 H new ATOM 0 H1' DT B 4 1.525 2.160 -4.738 1.00 0.00 H new ATOM 0 H3 DT B 4 -1.451 1.212 -1.632 1.00 0.00 H new ATOM 0 H71 DT B 4 -4.134 1.927 -6.251 1.00 0.00 H new ATOM 0 H72 DT B 4 -4.463 0.334 -5.530 1.00 0.00 H new ATOM 0 H73 DT B 4 -4.959 1.816 -4.679 1.00 0.00 H new ATOM 0 H6 DT B 4 -1.766 1.575 -6.405 1.00 0.00 H new ATOM 377 P DA B 5 4.229 0.559 -7.683 1.00 0.00 P ATOM 378 OP1 DA B 5 5.575 1.016 -8.093 1.00 0.00 O ATOM 379 OP2 DA B 5 3.437 -0.294 -8.598 1.00 0.00 O ATOM 380 O5' DA B 5 4.366 -0.224 -6.277 1.00 0.00 O ATOM 381 C5' DA B 5 5.289 0.181 -5.284 1.00 0.00 C ATOM 382 C4' DA B 5 5.330 -0.666 -4.019 1.00 0.00 C ATOM 383 O4' DA B 5 4.035 -0.607 -3.435 1.00 0.00 O ATOM 384 C3' DA B 5 5.636 -2.103 -4.426 1.00 0.00 C ATOM 385 O3' DA B 5 6.251 -2.856 -3.398 1.00 0.00 O ATOM 386 C2' DA B 5 4.216 -2.587 -4.571 1.00 0.00 C ATOM 387 C1' DA B 5 3.528 -1.922 -3.386 1.00 0.00 C ATOM 388 N9 DA B 5 2.053 -1.871 -3.500 1.00 0.00 N ATOM 389 C8 DA B 5 1.225 -2.060 -4.584 1.00 0.00 C ATOM 390 N7 DA B 5 -0.048 -2.033 -4.300 1.00 0.00 N ATOM 391 C5 DA B 5 -0.070 -1.804 -2.931 1.00 0.00 C ATOM 392 C6 DA B 5 -1.112 -1.682 -1.989 1.00 0.00 C ATOM 393 N6 DA B 5 -2.409 -1.790 -2.304 1.00 0.00 N ATOM 394 N1 DA B 5 -0.781 -1.426 -0.712 1.00 0.00 N ATOM 395 C2 DA B 5 0.502 -1.322 -0.378 1.00 0.00 C ATOM 396 N3 DA B 5 1.570 -1.431 -1.156 1.00 0.00 N ATOM 397 C4 DA B 5 1.206 -1.679 -2.442 1.00 0.00 C ATOM 0 H5' DA B 5 5.059 1.208 -5.001 1.00 0.00 H new ATOM 0 H5'' DA B 5 6.286 0.187 -5.725 1.00 0.00 H new ATOM 0 H4' DA B 5 6.084 -0.313 -3.316 1.00 0.00 H new ATOM 0 H3' DA B 5 6.309 -2.188 -5.279 1.00 0.00 H new ATOM 0 H2' DA B 5 3.777 -2.282 -5.521 1.00 0.00 H new ATOM 0 H2'' DA B 5 4.149 -3.674 -4.523 1.00 0.00 H new ATOM 0 H1' DA B 5 3.720 -2.471 -2.464 1.00 0.00 H new ATOM 0 H8 DA B 5 1.598 -2.217 -5.585 1.00 0.00 H new ATOM 0 H61 DA B 5 -3.120 -1.692 -1.579 1.00 0.00 H new ATOM 0 H62 DA B 5 -2.686 -1.970 -3.269 1.00 0.00 H new ATOM 0 H2 DA B 5 0.700 -1.122 0.665 1.00 0.00 H new ATOM 409 P DG B 6 7.791 -2.670 -2.926 1.00 0.00 P ATOM 410 OP1 DG B 6 7.865 -1.487 -2.038 1.00 0.00 O ATOM 411 OP2 DG B 6 8.668 -2.766 -4.114 1.00 0.00 O ATOM 412 O5' DG B 6 7.997 -3.999 -2.018 1.00 0.00 O ATOM 413 C5' DG B 6 6.889 -4.506 -1.304 1.00 0.00 C ATOM 414 C4' DG B 6 7.115 -5.634 -0.288 1.00 0.00 C ATOM 415 O4' DG B 6 5.818 -6.178 -0.108 1.00 0.00 O ATOM 416 C3' DG B 6 7.980 -6.750 -0.875 1.00 0.00 C ATOM 417 O3' DG B 6 8.492 -7.707 0.039 1.00 0.00 O ATOM 418 C2' DG B 6 6.946 -7.521 -1.673 1.00 0.00 C ATOM 419 C1' DG B 6 5.796 -7.476 -0.666 1.00 0.00 C ATOM 420 N9 DG B 6 4.456 -7.785 -1.220 1.00 0.00 N ATOM 421 C8 DG B 6 4.048 -7.981 -2.518 1.00 0.00 C ATOM 422 N7 DG B 6 2.770 -8.199 -2.656 1.00 0.00 N ATOM 423 C5 DG B 6 2.277 -8.106 -1.362 1.00 0.00 C ATOM 424 C6 DG B 6 0.930 -8.090 -0.891 1.00 0.00 C ATOM 425 O6 DG B 6 -0.103 -8.243 -1.539 1.00 0.00 O ATOM 426 N1 DG B 6 0.855 -7.861 0.481 1.00 0.00 N ATOM 427 C2 DG B 6 1.944 -7.639 1.301 1.00 0.00 C ATOM 428 N2 DG B 6 1.720 -7.394 2.595 1.00 0.00 N ATOM 429 N3 DG B 6 3.203 -7.637 0.852 1.00 0.00 N ATOM 430 C4 DG B 6 3.303 -7.863 -0.481 1.00 0.00 C ATOM 0 H5' DG B 6 6.161 -4.861 -2.034 1.00 0.00 H new ATOM 0 H5'' DG B 6 6.429 -3.672 -0.774 1.00 0.00 H new ATOM 0 H4' DG B 6 7.602 -5.263 0.614 1.00 0.00 H new ATOM 0 H3' DG B 6 8.847 -6.307 -1.366 1.00 0.00 H new ATOM 0 H2' DG B 6 6.698 -7.040 -2.619 1.00 0.00 H new ATOM 0 H2'' DG B 6 7.264 -8.537 -1.906 1.00 0.00 H new ATOM 0 H1' DG B 6 5.954 -8.263 0.071 1.00 0.00 H new ATOM 0 H8 DG B 6 4.730 -7.956 -3.355 1.00 0.00 H new ATOM 0 H1 DG B 6 -0.070 -7.857 0.911 1.00 0.00 H new ATOM 0 H21 DG B 6 2.504 -7.226 3.225 1.00 0.00 H new ATOM 0 H22 DG B 6 0.765 -7.375 2.952 1.00 0.00 H new ATOM 442 P DC B 7 9.490 -7.402 1.265 1.00 0.00 P ATOM 443 OP1 DC B 7 9.566 -5.947 1.528 1.00 0.00 O ATOM 444 OP2 DC B 7 10.729 -8.183 1.057 1.00 0.00 O ATOM 445 O5' DC B 7 8.628 -8.108 2.430 1.00 0.00 O ATOM 446 C5' DC B 7 7.575 -7.429 3.085 1.00 0.00 C ATOM 447 C4' DC B 7 6.481 -8.379 3.595 1.00 0.00 C ATOM 448 O4' DC B 7 5.599 -8.673 2.515 1.00 0.00 O ATOM 449 C3' DC B 7 7.001 -9.726 4.133 1.00 0.00 C ATOM 450 O3' DC B 7 6.371 -9.956 5.389 1.00 0.00 O ATOM 451 C2' DC B 7 6.508 -10.670 3.028 1.00 0.00 C ATOM 452 C1' DC B 7 5.179 -10.006 2.694 1.00 0.00 C ATOM 453 N1 DC B 7 4.423 -10.546 1.516 1.00 0.00 N ATOM 454 C2 DC B 7 3.026 -10.637 1.625 1.00 0.00 C ATOM 455 O2 DC B 7 2.438 -10.427 2.684 1.00 0.00 O ATOM 456 N3 DC B 7 2.299 -10.968 0.522 1.00 0.00 N ATOM 457 C4 DC B 7 2.895 -11.278 -0.635 1.00 0.00 C ATOM 458 N4 DC B 7 2.128 -11.576 -1.688 1.00 0.00 N ATOM 459 C5 DC B 7 4.327 -11.306 -0.746 1.00 0.00 C ATOM 460 C6 DC B 7 5.042 -10.937 0.345 1.00 0.00 C ATOM 0 H5' DC B 7 7.132 -6.707 2.399 1.00 0.00 H new ATOM 0 H5'' DC B 7 7.980 -6.864 3.925 1.00 0.00 H new ATOM 0 H4' DC B 7 5.999 -7.862 4.424 1.00 0.00 H new ATOM 0 H3' DC B 7 8.072 -9.821 4.315 1.00 0.00 H new ATOM 0 H2' DC B 7 7.185 -10.703 2.174 1.00 0.00 H new ATOM 0 H2'' DC B 7 6.386 -11.695 3.378 1.00 0.00 H new ATOM 0 H1' DC B 7 4.432 -10.174 3.470 1.00 0.00 H new ATOM 0 H41 DC B 7 2.559 -11.816 -2.581 1.00 0.00 H new ATOM 0 H42 DC B 7 1.112 -11.564 -1.599 1.00 0.00 H new ATOM 0 H5 DC B 7 4.814 -11.609 -1.661 1.00 0.00 H new ATOM 0 H6 DC B 7 6.121 -10.949 0.297 1.00 0.00 H new ATOM 472 P DG B 8 6.731 -11.212 6.351 1.00 0.00 P ATOM 473 OP1 DG B 8 7.387 -10.684 7.567 1.00 0.00 O ATOM 474 OP2 DG B 8 7.408 -12.252 5.545 1.00 0.00 O ATOM 475 O5' DG B 8 5.269 -11.771 6.765 1.00 0.00 O ATOM 476 C5' DG B 8 4.246 -11.890 5.797 1.00 0.00 C ATOM 477 C4' DG B 8 3.456 -13.173 5.878 1.00 0.00 C ATOM 478 O4' DG B 8 2.641 -13.009 4.747 1.00 0.00 O ATOM 479 C3' DG B 8 4.238 -14.452 5.607 1.00 0.00 C ATOM 480 O3' DG B 8 4.640 -15.085 6.802 1.00 0.00 O ATOM 481 C2' DG B 8 3.188 -15.282 4.866 1.00 0.00 C ATOM 482 C1' DG B 8 2.119 -14.260 4.450 1.00 0.00 C ATOM 483 N9 DG B 8 1.908 -14.236 2.989 1.00 0.00 N ATOM 484 C8 DG B 8 2.850 -14.027 2.014 1.00 0.00 C ATOM 485 N7 DG B 8 2.378 -14.055 0.801 1.00 0.00 N ATOM 486 C5 DG B 8 1.019 -14.279 0.981 1.00 0.00 C ATOM 487 C6 DG B 8 -0.023 -14.394 0.014 1.00 0.00 C ATOM 488 O6 DG B 8 0.061 -14.277 -1.206 1.00 0.00 O ATOM 489 N1 DG B 8 -1.257 -14.675 0.596 1.00 0.00 N ATOM 490 C2 DG B 8 -1.475 -14.786 1.956 1.00 0.00 C ATOM 491 N2 DG B 8 -2.726 -15.043 2.353 1.00 0.00 N ATOM 492 N3 DG B 8 -0.500 -14.654 2.870 1.00 0.00 N ATOM 493 C4 DG B 8 0.721 -14.407 2.318 1.00 0.00 C ATOM 0 H5' DG B 8 4.691 -11.814 4.805 1.00 0.00 H new ATOM 0 H5'' DG B 8 3.561 -11.049 5.905 1.00 0.00 H new ATOM 0 H4' DG B 8 3.020 -13.295 6.869 1.00 0.00 H new ATOM 0 H3' DG B 8 5.167 -14.298 5.058 1.00 0.00 H new ATOM 0 H2' DG B 8 3.617 -15.784 3.999 1.00 0.00 H new ATOM 0 H2'' DG B 8 2.769 -16.057 5.507 1.00 0.00 H new ATOM 0 HO3' DG B 8 5.137 -15.902 6.588 1.00 0.00 H new ATOM 0 H1' DG B 8 1.187 -14.513 4.956 1.00 0.00 H new ATOM 0 H8 DG B 8 3.893 -13.854 2.234 1.00 0.00 H new ATOM 0 H1 DG B 8 -2.055 -14.808 -0.025 1.00 0.00 H new ATOM 0 H21 DG B 8 -2.937 -15.134 3.347 1.00 0.00 H new ATOM 0 H22 DG B 8 -3.469 -15.148 1.662 1.00 0.00 H new TER 506 DG B 8 HETATM 507 C1 TOT A 9 -5.491 -4.787 3.970 1.00 0.00 C HETATM 508 C2 TOT A 9 -6.867 -5.046 3.900 1.00 0.00 C HETATM 509 C3 TOT A 9 -7.459 -5.282 2.653 1.00 0.00 C HETATM 510 C4 TOT A 9 -6.689 -5.198 1.482 1.00 0.00 C HETATM 511 N5 TOT A 9 -4.419 -4.806 0.470 1.00 0.00 N HETATM 512 C6 TOT A 9 -4.819 -4.738 -0.959 1.00 0.00 C HETATM 513 C7 TOT A 9 -3.151 -4.730 0.955 1.00 0.00 C HETATM 514 C8 TOT A 9 -1.997 -4.644 0.051 1.00 0.00 C HETATM 515 S9 TOT A 9 -3.025 -4.744 2.598 1.00 0.00 S HETATM 516 C10 TOT A 9 -4.704 -4.812 2.797 1.00 0.00 C HETATM 517 C11 TOT A 9 -5.295 -4.958 1.536 1.00 0.00 C HETATM 518 C12 TOT A 9 1.743 -4.622 -0.481 1.00 0.00 C HETATM 519 C13 TOT A 9 2.694 -4.992 -1.440 1.00 0.00 C HETATM 520 C14 TOT A 9 2.331 -5.145 -2.780 1.00 0.00 C HETATM 521 C15 TOT A 9 0.982 -5.100 -3.129 1.00 0.00 C HETATM 522 C16 TOT A 9 -0.004 -4.986 -2.130 1.00 0.00 C HETATM 523 C17 TOT A 9 0.358 -4.693 -0.786 1.00 0.00 C HETATM 524 C18 TOT A 9 -0.598 -4.459 0.254 1.00 0.00 C HETATM 525 C19 TOT A 9 -0.109 -4.021 1.504 1.00 0.00 C HETATM 526 C20 TOT A 9 1.262 -3.859 1.732 1.00 0.00 C HETATM 527 N21 TOT A 9 2.179 -4.176 0.760 1.00 0.00 N HETATM 528 C22 TOT A 9 3.603 -3.980 1.136 1.00 0.00 C HETATM 529 C23 TOT A 9 4.013 -4.730 2.417 1.00 0.00 C HETATM 530 C24 TOT A 9 5.366 -4.298 2.999 1.00 0.00 C HETATM 531 N25 TOT A 9 5.333 -3.344 4.148 1.00 0.00 N HETATM 532 C26 TOT A 9 4.728 -2.030 3.792 1.00 0.00 C HETATM 533 C27 TOT A 9 5.527 -1.211 2.763 1.00 0.00 C HETATM 534 C28 TOT A 9 6.733 -3.172 4.617 1.00 0.00 C HETATM 535 C29 TOT A 9 4.565 -3.904 5.293 1.00 0.00 C HETATM 536 C31 TOT A 9 -2.845 4.690 -6.194 1.00 0.00 C HETATM 537 C32 TOT A 9 -4.000 4.996 -6.928 1.00 0.00 C HETATM 538 C33 TOT A 9 -5.176 5.340 -6.250 1.00 0.00 C HETATM 539 C34 TOT A 9 -5.198 5.348 -4.846 1.00 0.00 C HETATM 540 N35 TOT A 9 -3.914 5.018 -2.709 1.00 0.00 N HETATM 541 C36 TOT A 9 -5.055 5.067 -1.762 1.00 0.00 C HETATM 542 C37 TOT A 9 -2.598 4.903 -2.382 1.00 0.00 C HETATM 543 C38 TOT A 9 -2.163 4.951 -0.978 1.00 0.00 C HETATM 544 S39 TOT A 9 -1.581 4.713 -3.667 1.00 0.00 S HETATM 545 C40 TOT A 9 -2.848 4.804 -4.786 1.00 0.00 C HETATM 546 C41 TOT A 9 -4.031 5.081 -4.091 1.00 0.00 C HETATM 547 C42 TOT A 9 0.514 4.868 1.679 1.00 0.00 C HETATM 548 C43 TOT A 9 0.752 5.368 2.967 1.00 0.00 C HETATM 549 C44 TOT A 9 -0.306 5.683 3.813 1.00 0.00 C HETATM 550 C45 TOT A 9 -1.613 5.516 3.351 1.00 0.00 C HETATM 551 C46 TOT A 9 -1.855 5.246 1.985 1.00 0.00 C HETATM 552 C47 TOT A 9 -0.776 4.962 1.102 1.00 0.00 C HETATM 553 C48 TOT A 9 -0.917 4.760 -0.311 1.00 0.00 C HETATM 554 C49 TOT A 9 0.236 4.356 -1.027 1.00 0.00 C HETATM 555 C50 TOT A 9 1.444 4.096 -0.370 1.00 0.00 C HETATM 556 N51 TOT A 9 1.561 4.294 0.980 1.00 0.00 N HETATM 557 C52 TOT A 9 2.836 3.889 1.610 1.00 0.00 C HETATM 558 C53 TOT A 9 3.358 2.481 1.267 1.00 0.00 C HETATM 559 C54 TOT A 9 4.851 2.384 1.639 1.00 0.00 C HETATM 560 N55 TOT A 9 5.448 1.021 1.516 1.00 0.00 N HETATM 561 C56 TOT A 9 4.798 0.118 2.513 1.00 0.00 C HETATM 562 C58 TOT A 9 6.901 1.167 1.792 1.00 0.00 C HETATM 563 C59 TOT A 9 5.284 0.490 0.137 1.00 0.00 C HETATM 0 H593 TOT A 9 4.223 0.430 -0.106 1.00 0.00 H new HETATM 0 H592 TOT A 9 5.781 1.154 -0.570 1.00 0.00 H new HETATM 0 H591 TOT A 9 5.727 -0.504 0.075 1.00 0.00 H new HETATM 0 H583 TOT A 9 7.342 1.851 1.067 1.00 0.00 H new HETATM 0 H582 TOT A 9 7.042 1.563 2.797 1.00 0.00 H new HETATM 0 H581 TOT A 9 7.386 0.194 1.714 1.00 0.00 H new HETATM 0 H562 TOT A 9 3.784 -0.100 2.176 1.00 0.00 H new HETATM 0 H561 TOT A 9 4.712 0.651 3.460 1.00 0.00 H new HETATM 0 H542 TOT A 9 5.413 3.068 1.003 1.00 0.00 H new HETATM 0 H541 TOT A 9 4.976 2.727 2.666 1.00 0.00 H new HETATM 0 H532 TOT A 9 2.787 1.727 1.809 1.00 0.00 H new HETATM 0 H531 TOT A 9 3.223 2.280 0.204 1.00 0.00 H new HETATM 0 H522 TOT A 9 3.600 4.614 1.329 1.00 0.00 H new HETATM 0 H521 TOT A 9 2.717 3.954 2.692 1.00 0.00 H new HETATM 0 H363 TOT A 9 -5.077 4.151 -1.171 1.00 0.00 H new HETATM 0 H362 TOT A 9 -4.940 5.924 -1.098 1.00 0.00 H new HETATM 0 H361 TOT A 9 -5.987 5.162 -2.320 1.00 0.00 H new HETATM 0 H293 TOT A 9 3.540 -4.106 4.980 1.00 0.00 H new HETATM 0 H292 TOT A 9 5.032 -4.831 5.626 1.00 0.00 H new HETATM 0 H291 TOT A 9 4.559 -3.186 6.113 1.00 0.00 H new HETATM 0 H283 TOT A 9 7.133 -4.136 4.931 1.00 0.00 H new HETATM 0 H282 TOT A 9 7.342 -2.774 3.806 1.00 0.00 H new HETATM 0 H281 TOT A 9 6.752 -2.480 5.459 1.00 0.00 H new HETATM 0 H272 TOT A 9 6.536 -1.024 3.131 1.00 0.00 H new HETATM 0 H271 TOT A 9 5.625 -1.768 1.831 1.00 0.00 H new HETATM 0 H262 TOT A 9 3.725 -2.201 3.400 1.00 0.00 H new HETATM 0 H261 TOT A 9 4.618 -1.438 4.701 1.00 0.00 H new HETATM 0 H242 TOT A 9 5.900 -5.193 3.317 1.00 0.00 H new HETATM 0 H241 TOT A 9 5.951 -3.845 2.198 1.00 0.00 H new HETATM 0 H232 TOT A 9 3.242 -4.581 3.173 1.00 0.00 H new HETATM 0 H231 TOT A 9 4.048 -5.798 2.203 1.00 0.00 H new HETATM 0 H222 TOT A 9 4.236 -4.312 0.313 1.00 0.00 H new HETATM 0 H221 TOT A 9 3.790 -2.915 1.273 1.00 0.00 H new HETATM 0 H8 TOT A 9 -2.268 -4.743 -1.000 1.00 0.00 H new HETATM 0 H63 TOT A 9 -4.502 -3.784 -1.381 1.00 0.00 H new HETATM 0 H62 TOT A 9 -4.347 -5.553 -1.508 1.00 0.00 H new HETATM 0 H61 TOT A 9 -5.902 -4.827 -1.038 1.00 0.00 H new HETATM 0 H50 TOT A 9 2.300 3.732 -0.938 1.00 0.00 H new HETATM 0 H49 TOT A 9 0.182 4.245 -2.110 1.00 0.00 H new HETATM 0 H46 TOT A 9 -2.877 5.255 1.605 1.00 0.00 H new HETATM 0 H45 TOT A 9 -2.449 5.594 4.046 1.00 0.00 H new HETATM 0 H44 TOT A 9 -0.118 6.054 4.820 1.00 0.00 H new HETATM 0 H43 TOT A 9 1.777 5.511 3.309 1.00 0.00 H new HETATM 0 H4 TOT A 9 -7.174 -5.320 0.513 1.00 0.00 H new HETATM 0 H38 TOT A 9 -2.977 5.186 -0.292 1.00 0.00 H new HETATM 0 H34 TOT A 9 -6.132 5.564 -4.327 1.00 0.00 H new HETATM 0 H33 TOT A 9 -6.073 5.601 -6.811 1.00 0.00 H new HETATM 0 H32 TOT A 9 -3.983 4.966 -8.017 1.00 0.00 H new HETATM 0 H31 TOT A 9 -1.943 4.363 -6.711 1.00 0.00 H new HETATM 0 H3 TOT A 9 -8.518 -5.531 2.591 1.00 0.00 H new HETATM 0 H20 TOT A 9 1.606 -3.477 2.693 1.00 0.00 H new HETATM 0 H2 TOT A 9 -7.470 -5.064 4.808 1.00 0.00 H new HETATM 0 H19 TOT A 9 -0.813 -3.805 2.307 1.00 0.00 H new HETATM 0 H16 TOT A 9 -1.054 -5.124 -2.389 1.00 0.00 H new HETATM 0 H15 TOT A 9 0.690 -5.153 -4.178 1.00 0.00 H new HETATM 0 H14 TOT A 9 3.093 -5.298 -3.544 1.00 0.00 H new HETATM 0 H13 TOT A 9 3.727 -5.162 -1.138 1.00 0.00 H new HETATM 0 H1 TOT A 9 -5.027 -4.566 4.931 1.00 0.00 H new