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 -29:sc= 0.00294 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 -31:sc= 0.00338 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 -8.967 -16.556 -4.655 1.00 0.00 O ATOM 2 C5' DC A 1 -9.089 -15.302 -4.016 1.00 0.00 C ATOM 3 C4' DC A 1 -8.714 -15.423 -2.535 1.00 0.00 C ATOM 4 O4' DC A 1 -7.344 -15.795 -2.473 1.00 0.00 O ATOM 5 C3' DC A 1 -8.880 -14.074 -1.818 1.00 0.00 C ATOM 6 O3' DC A 1 -9.683 -14.261 -0.670 1.00 0.00 O ATOM 7 C2' DC A 1 -7.442 -13.705 -1.478 1.00 0.00 C ATOM 8 C1' DC A 1 -6.684 -15.017 -1.490 1.00 0.00 C ATOM 9 N1 DC A 1 -5.286 -14.736 -1.920 1.00 0.00 N ATOM 10 C2 DC A 1 -4.344 -14.415 -0.938 1.00 0.00 C ATOM 11 O2 DC A 1 -4.589 -14.568 0.257 1.00 0.00 O ATOM 12 N3 DC A 1 -3.135 -13.922 -1.331 1.00 0.00 N ATOM 13 C4 DC A 1 -2.851 -13.721 -2.627 1.00 0.00 C ATOM 14 N4 DC A 1 -1.669 -13.193 -2.955 1.00 0.00 N ATOM 15 C5 DC A 1 -3.802 -14.035 -3.653 1.00 0.00 C ATOM 16 C6 DC A 1 -4.995 -14.533 -3.251 1.00 0.00 C ATOM 0 H5' DC A 1 -10.111 -14.935 -4.111 1.00 0.00 H new ATOM 0 H5'' DC A 1 -8.442 -14.573 -4.504 1.00 0.00 H new ATOM 0 H4' DC A 1 -9.360 -16.157 -2.053 1.00 0.00 H new ATOM 0 H3' DC A 1 -9.373 -13.293 -2.397 1.00 0.00 H new ATOM 0 H2' DC A 1 -7.032 -13.006 -2.207 1.00 0.00 H new ATOM 0 H2'' DC A 1 -7.379 -13.222 -0.503 1.00 0.00 H new ATOM 0 HO5' DC A 1 -8.278 -17.087 -4.204 1.00 0.00 H new ATOM 0 H1' DC A 1 -6.657 -15.519 -0.523 1.00 0.00 H new ATOM 0 H41 DC A 1 -1.436 -13.033 -3.935 1.00 0.00 H new ATOM 0 H42 DC A 1 -0.999 -12.950 -2.225 1.00 0.00 H new ATOM 0 H5 DC A 1 -3.577 -13.881 -4.698 1.00 0.00 H new ATOM 0 H6 DC A 1 -5.739 -14.778 -3.994 1.00 0.00 H new ATOM 29 P DG A 2 -10.173 -13.022 0.241 1.00 0.00 P ATOM 30 OP1 DG A 2 -11.203 -13.524 1.177 1.00 0.00 O ATOM 31 OP2 DG A 2 -10.480 -11.873 -0.640 1.00 0.00 O ATOM 32 O5' DG A 2 -8.850 -12.669 1.090 1.00 0.00 O ATOM 33 C5' DG A 2 -8.161 -13.667 1.821 1.00 0.00 C ATOM 34 C4' DG A 2 -7.299 -13.054 2.936 1.00 0.00 C ATOM 35 O4' DG A 2 -6.018 -12.811 2.377 1.00 0.00 O ATOM 36 C3' DG A 2 -7.833 -11.715 3.462 1.00 0.00 C ATOM 37 O3' DG A 2 -7.560 -11.649 4.854 1.00 0.00 O ATOM 38 C2' DG A 2 -6.992 -10.732 2.650 1.00 0.00 C ATOM 39 C1' DG A 2 -5.650 -11.466 2.606 1.00 0.00 C ATOM 40 N9 DG A 2 -4.753 -11.124 1.466 1.00 0.00 N ATOM 41 C8 DG A 2 -5.065 -10.890 0.143 1.00 0.00 C ATOM 42 N7 DG A 2 -4.030 -10.787 -0.643 1.00 0.00 N ATOM 43 C5 DG A 2 -2.945 -10.939 0.210 1.00 0.00 C ATOM 44 C6 DG A 2 -1.546 -10.907 -0.074 1.00 0.00 C ATOM 45 O6 DG A 2 -0.994 -10.867 -1.170 1.00 0.00 O ATOM 46 N1 DG A 2 -0.771 -10.925 1.080 1.00 0.00 N ATOM 47 C2 DG A 2 -1.275 -11.072 2.356 1.00 0.00 C ATOM 48 N2 DG A 2 -0.397 -11.037 3.364 1.00 0.00 N ATOM 49 N3 DG A 2 -2.587 -11.212 2.614 1.00 0.00 N ATOM 50 C4 DG A 2 -3.373 -11.114 1.505 1.00 0.00 C ATOM 0 H5' DG A 2 -7.528 -14.243 1.145 1.00 0.00 H new ATOM 0 H5'' DG A 2 -8.879 -14.362 2.255 1.00 0.00 H new ATOM 0 H4' DG A 2 -7.293 -13.750 3.775 1.00 0.00 H new ATOM 0 H3' DG A 2 -8.903 -11.536 3.358 1.00 0.00 H new ATOM 0 H2' DG A 2 -7.402 -10.562 1.655 1.00 0.00 H new ATOM 0 H2'' DG A 2 -6.914 -9.758 3.133 1.00 0.00 H new ATOM 0 H1' DG A 2 -5.106 -11.220 3.518 1.00 0.00 H new ATOM 0 H8 DG A 2 -6.081 -10.800 -0.212 1.00 0.00 H new ATOM 0 H1 DG A 2 0.239 -10.823 0.976 1.00 0.00 H new ATOM 0 H21 DG A 2 -0.720 -11.141 4.326 1.00 0.00 H new ATOM 0 H22 DG A 2 0.596 -10.906 3.171 1.00 0.00 H new ATOM 62 P DC A 3 -7.854 -10.333 5.747 1.00 0.00 P ATOM 63 OP1 DC A 3 -8.069 -10.767 7.145 1.00 0.00 O ATOM 64 OP2 DC A 3 -8.881 -9.513 5.066 1.00 0.00 O ATOM 65 O5' DC A 3 -6.445 -9.549 5.672 1.00 0.00 O ATOM 66 C5' DC A 3 -5.283 -10.095 6.268 1.00 0.00 C ATOM 67 C4' DC A 3 -4.042 -9.233 6.016 1.00 0.00 C ATOM 68 O4' DC A 3 -3.744 -9.394 4.650 1.00 0.00 O ATOM 69 C3' DC A 3 -4.195 -7.715 6.241 1.00 0.00 C ATOM 70 O3' DC A 3 -3.530 -7.302 7.421 1.00 0.00 O ATOM 71 C2' DC A 3 -3.559 -7.122 4.982 1.00 0.00 C ATOM 72 C1' DC A 3 -2.894 -8.327 4.333 1.00 0.00 C ATOM 73 N1 DC A 3 -2.848 -8.144 2.875 1.00 0.00 N ATOM 74 C2 DC A 3 -1.642 -7.816 2.263 1.00 0.00 C ATOM 75 O2 DC A 3 -0.592 -7.781 2.898 1.00 0.00 O ATOM 76 N3 DC A 3 -1.655 -7.533 0.931 1.00 0.00 N ATOM 77 C4 DC A 3 -2.797 -7.496 0.236 1.00 0.00 C ATOM 78 N4 DC A 3 -2.713 -7.378 -1.093 1.00 0.00 N ATOM 79 C5 DC A 3 -4.055 -7.704 0.898 1.00 0.00 C ATOM 80 C6 DC A 3 -4.019 -8.061 2.185 1.00 0.00 C ATOM 0 H5' DC A 3 -5.112 -11.097 5.875 1.00 0.00 H new ATOM 0 H5'' DC A 3 -5.441 -10.196 7.342 1.00 0.00 H new ATOM 0 H4' DC A 3 -3.288 -9.565 6.730 1.00 0.00 H new ATOM 0 H3' DC A 3 -5.227 -7.395 6.383 1.00 0.00 H new ATOM 0 H2' DC A 3 -4.305 -6.672 4.327 1.00 0.00 H new ATOM 0 H2'' DC A 3 -2.835 -6.344 5.224 1.00 0.00 H new ATOM 0 H1' DC A 3 -1.871 -8.483 4.675 1.00 0.00 H new ATOM 0 H41 DC A 3 -3.562 -7.346 -1.657 1.00 0.00 H new ATOM 0 H42 DC A 3 -1.800 -7.320 -1.543 1.00 0.00 H new ATOM 0 H5 DC A 3 -4.992 -7.577 0.376 1.00 0.00 H new ATOM 0 H6 DC A 3 -4.945 -8.290 2.692 1.00 0.00 H new ATOM 92 P DT A 4 -3.918 -5.933 8.196 1.00 0.00 P ATOM 93 OP1 DT A 4 -3.325 -6.014 9.549 1.00 0.00 O ATOM 94 OP2 DT A 4 -5.375 -5.711 8.057 1.00 0.00 O ATOM 95 O5' DT A 4 -3.163 -4.740 7.411 1.00 0.00 O ATOM 96 C5' DT A 4 -3.366 -3.395 7.812 1.00 0.00 C ATOM 97 C4' DT A 4 -2.390 -2.439 7.119 1.00 0.00 C ATOM 98 O4' DT A 4 -2.712 -2.411 5.747 1.00 0.00 O ATOM 99 C3' DT A 4 -2.560 -0.998 7.621 1.00 0.00 C ATOM 100 O3' DT A 4 -1.473 -0.657 8.463 1.00 0.00 O ATOM 101 C2' DT A 4 -2.613 -0.161 6.338 1.00 0.00 C ATOM 102 C1' DT A 4 -2.266 -1.171 5.249 1.00 0.00 C ATOM 103 N1 DT A 4 -2.992 -0.934 3.974 1.00 0.00 N ATOM 104 C2 DT A 4 -2.243 -0.731 2.819 1.00 0.00 C ATOM 105 O2 DT A 4 -1.017 -0.656 2.813 1.00 0.00 O ATOM 106 N3 DT A 4 -2.962 -0.614 1.642 1.00 0.00 N ATOM 107 C4 DT A 4 -4.341 -0.670 1.510 1.00 0.00 C ATOM 108 O4 DT A 4 -4.862 -0.555 0.404 1.00 0.00 O ATOM 109 C5 DT A 4 -5.050 -0.869 2.757 1.00 0.00 C ATOM 110 C7 DT A 4 -6.565 -0.932 2.754 1.00 0.00 C ATOM 111 C6 DT A 4 -4.367 -0.993 3.922 1.00 0.00 C ATOM 0 H5' DT A 4 -3.246 -3.316 8.892 1.00 0.00 H new ATOM 0 H5'' DT A 4 -4.389 -3.098 7.583 1.00 0.00 H new ATOM 0 H4' DT A 4 -1.377 -2.786 7.320 1.00 0.00 H new ATOM 0 H3' DT A 4 -3.453 -0.837 8.224 1.00 0.00 H new ATOM 0 H2' DT A 4 -3.599 0.276 6.183 1.00 0.00 H new ATOM 0 H2'' DT A 4 -1.900 0.663 6.365 1.00 0.00 H new ATOM 0 H1' DT A 4 -1.199 -1.110 5.032 1.00 0.00 H new ATOM 0 H3 DT A 4 -2.424 -0.473 0.787 1.00 0.00 H new ATOM 0 H71 DT A 4 -6.904 -1.575 3.566 1.00 0.00 H new ATOM 0 H72 DT A 4 -6.971 0.070 2.891 1.00 0.00 H new ATOM 0 H73 DT A 4 -6.910 -1.336 1.802 1.00 0.00 H new ATOM 0 H6 DT A 4 -4.919 -1.143 4.838 1.00 0.00 H new ATOM 124 P DA A 5 -1.362 0.784 9.188 1.00 0.00 P ATOM 125 OP1 DA A 5 -0.588 0.610 10.437 1.00 0.00 O ATOM 126 OP2 DA A 5 -2.711 1.390 9.240 1.00 0.00 O ATOM 127 O5' DA A 5 -0.469 1.644 8.155 1.00 0.00 O ATOM 128 C5' DA A 5 0.906 1.377 7.969 1.00 0.00 C ATOM 129 C4' DA A 5 1.644 2.316 7.030 1.00 0.00 C ATOM 130 O4' DA A 5 1.086 2.160 5.730 1.00 0.00 O ATOM 131 C3' DA A 5 1.389 3.723 7.549 1.00 0.00 C ATOM 132 O3' DA A 5 2.437 4.615 7.259 1.00 0.00 O ATOM 133 C2' DA A 5 0.210 4.061 6.672 1.00 0.00 C ATOM 134 C1' DA A 5 0.507 3.385 5.331 1.00 0.00 C ATOM 135 N9 DA A 5 -0.717 3.067 4.542 1.00 0.00 N ATOM 136 C8 DA A 5 -2.054 3.165 4.868 1.00 0.00 C ATOM 137 N7 DA A 5 -2.872 2.960 3.874 1.00 0.00 N ATOM 138 C5 DA A 5 -2.028 2.668 2.816 1.00 0.00 C ATOM 139 C6 DA A 5 -2.255 2.397 1.452 1.00 0.00 C ATOM 140 N6 DA A 5 -3.466 2.432 0.885 1.00 0.00 N ATOM 141 N1 DA A 5 -1.197 2.087 0.684 1.00 0.00 N ATOM 142 C2 DA A 5 0.017 2.066 1.227 1.00 0.00 C ATOM 143 N3 DA A 5 0.365 2.345 2.476 1.00 0.00 N ATOM 144 C4 DA A 5 -0.719 2.653 3.233 1.00 0.00 C ATOM 0 H5' DA A 5 1.011 0.360 7.591 1.00 0.00 H new ATOM 0 H5'' DA A 5 1.397 1.407 8.942 1.00 0.00 H new ATOM 0 H4' DA A 5 2.714 2.114 6.983 1.00 0.00 H new ATOM 0 H3' DA A 5 1.264 3.787 8.630 1.00 0.00 H new ATOM 0 H2' DA A 5 -0.721 3.692 7.103 1.00 0.00 H new ATOM 0 H2'' DA A 5 0.101 5.139 6.555 1.00 0.00 H new ATOM 0 H1' DA A 5 1.117 4.029 4.697 1.00 0.00 H new ATOM 0 H8 DA A 5 -2.396 3.393 5.867 1.00 0.00 H new ATOM 0 H61 DA A 5 -3.570 2.226 -0.109 1.00 0.00 H new ATOM 0 H62 DA A 5 -4.285 2.664 1.446 1.00 0.00 H new ATOM 0 H2 DA A 5 0.823 1.786 0.566 1.00 0.00 H new ATOM 156 P DG A 6 3.849 4.677 8.059 1.00 0.00 P ATOM 157 OP1 DG A 6 4.616 3.446 7.763 1.00 0.00 O ATOM 158 OP2 DG A 6 3.593 5.082 9.458 1.00 0.00 O ATOM 159 O5' DG A 6 4.544 5.911 7.269 1.00 0.00 O ATOM 160 C5' DG A 6 3.991 6.278 6.024 1.00 0.00 C ATOM 161 C4' DG A 6 4.775 7.181 5.079 1.00 0.00 C ATOM 162 O4' DG A 6 3.800 7.547 4.125 1.00 0.00 O ATOM 163 C3' DG A 6 5.211 8.458 5.795 1.00 0.00 C ATOM 164 O3' DG A 6 6.188 9.243 5.132 1.00 0.00 O ATOM 165 C2' DG A 6 3.938 9.278 5.710 1.00 0.00 C ATOM 166 C1' DG A 6 3.541 8.922 4.277 1.00 0.00 C ATOM 167 N9 DG A 6 2.140 9.198 3.906 1.00 0.00 N ATOM 168 C8 DG A 6 1.078 9.632 4.660 1.00 0.00 C ATOM 169 N7 DG A 6 -0.040 9.726 3.993 1.00 0.00 N ATOM 170 C5 DG A 6 0.298 9.308 2.709 1.00 0.00 C ATOM 171 C6 DG A 6 -0.518 9.087 1.559 1.00 0.00 C ATOM 172 O6 DG A 6 -1.729 9.258 1.439 1.00 0.00 O ATOM 173 N1 DG A 6 0.218 8.613 0.476 1.00 0.00 N ATOM 174 C2 DG A 6 1.569 8.325 0.504 1.00 0.00 C ATOM 175 N2 DG A 6 2.134 7.860 -0.613 1.00 0.00 N ATOM 176 N3 DG A 6 2.324 8.490 1.595 1.00 0.00 N ATOM 177 C4 DG A 6 1.632 8.988 2.653 1.00 0.00 C ATOM 0 H5' DG A 6 3.038 6.768 6.224 1.00 0.00 H new ATOM 0 H5'' DG A 6 3.769 5.358 5.484 1.00 0.00 H new ATOM 0 H4' DG A 6 5.665 6.695 4.679 1.00 0.00 H new ATOM 0 H3' DG A 6 5.637 8.205 6.766 1.00 0.00 H new ATOM 0 H2' DG A 6 3.190 8.978 6.444 1.00 0.00 H new ATOM 0 H2'' DG A 6 4.111 10.345 5.849 1.00 0.00 H new ATOM 0 H1' DG A 6 4.122 9.562 3.613 1.00 0.00 H new ATOM 0 H8 DG A 6 1.160 9.874 5.709 1.00 0.00 H new ATOM 0 H1 DG A 6 -0.277 8.468 -0.404 1.00 0.00 H new ATOM 0 H21 DG A 6 3.129 7.637 -0.627 1.00 0.00 H new ATOM 0 H22 DG A 6 1.570 7.727 -1.453 1.00 0.00 H new ATOM 189 P DC A 7 7.679 8.763 4.756 1.00 0.00 P ATOM 190 OP1 DC A 7 7.807 7.297 4.910 1.00 0.00 O ATOM 191 OP2 DC A 7 8.639 9.664 5.431 1.00 0.00 O ATOM 192 O5' DC A 7 7.651 9.133 3.185 1.00 0.00 O ATOM 193 C5' DC A 7 7.163 8.235 2.205 1.00 0.00 C ATOM 194 C4' DC A 7 6.591 8.984 0.992 1.00 0.00 C ATOM 195 O4' DC A 7 5.270 9.410 1.317 1.00 0.00 O ATOM 196 C3' DC A 7 7.386 10.245 0.595 1.00 0.00 C ATOM 197 O3' DC A 7 7.557 10.233 -0.819 1.00 0.00 O ATOM 198 C2' DC A 7 6.417 11.336 1.068 1.00 0.00 C ATOM 199 C1' DC A 7 5.096 10.670 0.708 1.00 0.00 C ATOM 200 N1 DC A 7 3.837 11.359 1.144 1.00 0.00 N ATOM 201 C2 DC A 7 2.738 11.317 0.273 1.00 0.00 C ATOM 202 O2 DC A 7 2.826 10.875 -0.870 1.00 0.00 O ATOM 203 N3 DC A 7 1.535 11.782 0.710 1.00 0.00 N ATOM 204 C4 DC A 7 1.401 12.340 1.918 1.00 0.00 C ATOM 205 N4 DC A 7 0.187 12.757 2.291 1.00 0.00 N ATOM 206 C5 DC A 7 2.535 12.512 2.781 1.00 0.00 C ATOM 207 C6 DC A 7 3.721 12.013 2.354 1.00 0.00 C ATOM 0 H5' DC A 7 6.390 7.603 2.642 1.00 0.00 H new ATOM 0 H5'' DC A 7 7.968 7.576 1.881 1.00 0.00 H new ATOM 0 H4' DC A 7 6.634 8.290 0.153 1.00 0.00 H new ATOM 0 H3' DC A 7 8.387 10.357 1.011 1.00 0.00 H new ATOM 0 H2' DC A 7 6.506 11.542 2.135 1.00 0.00 H new ATOM 0 H2'' DC A 7 6.565 12.282 0.548 1.00 0.00 H new ATOM 0 H1' DC A 7 4.926 10.666 -0.369 1.00 0.00 H new ATOM 0 H41 DC A 7 0.054 13.186 3.207 1.00 0.00 H new ATOM 0 H42 DC A 7 -0.607 12.646 1.660 1.00 0.00 H new ATOM 0 H5 DC A 7 2.447 13.018 3.731 1.00 0.00 H new ATOM 0 H6 DC A 7 4.596 12.130 2.976 1.00 0.00 H new ATOM 219 P DG A 8 8.441 11.334 -1.618 1.00 0.00 P ATOM 220 OP1 DG A 8 9.620 10.645 -2.186 1.00 0.00 O ATOM 221 OP2 DG A 8 8.632 12.519 -0.752 1.00 0.00 O ATOM 222 O5' DG A 8 7.468 11.759 -2.841 1.00 0.00 O ATOM 223 C5' DG A 8 6.099 12.031 -2.616 1.00 0.00 C ATOM 224 C4' DG A 8 5.596 13.291 -3.278 1.00 0.00 C ATOM 225 O4' DG A 8 4.275 13.295 -2.802 1.00 0.00 O ATOM 226 C3' DG A 8 6.188 14.596 -2.761 1.00 0.00 C ATOM 227 O3' DG A 8 7.253 15.050 -3.569 1.00 0.00 O ATOM 228 C2' DG A 8 4.977 15.527 -2.864 1.00 0.00 C ATOM 229 C1' DG A 8 3.782 14.576 -3.019 1.00 0.00 C ATOM 230 N9 DG A 8 2.771 14.768 -1.960 1.00 0.00 N ATOM 231 C8 DG A 8 2.962 14.693 -0.604 1.00 0.00 C ATOM 232 N7 DG A 8 1.878 14.862 0.097 1.00 0.00 N ATOM 233 C5 DG A 8 0.890 15.049 -0.862 1.00 0.00 C ATOM 234 C6 DG A 8 -0.512 15.259 -0.702 1.00 0.00 C ATOM 235 O6 DG A 8 -1.158 15.287 0.343 1.00 0.00 O ATOM 236 N1 DG A 8 -1.163 15.448 -1.918 1.00 0.00 N ATOM 237 C2 DG A 8 -0.544 15.399 -3.154 1.00 0.00 C ATOM 238 N2 DG A 8 -1.317 15.573 -4.230 1.00 0.00 N ATOM 239 N3 DG A 8 0.772 15.179 -3.308 1.00 0.00 N ATOM 240 C4 DG A 8 1.430 15.016 -2.127 1.00 0.00 C ATOM 0 H5' DG A 8 5.928 12.106 -1.542 1.00 0.00 H new ATOM 0 H5'' DG A 8 5.510 11.187 -2.974 1.00 0.00 H new ATOM 0 H4' DG A 8 5.806 13.267 -4.347 1.00 0.00 H new ATOM 0 H3' DG A 8 6.621 14.522 -1.764 1.00 0.00 H new ATOM 0 H2' DG A 8 4.877 16.150 -1.975 1.00 0.00 H new ATOM 0 H2'' DG A 8 5.064 16.200 -3.717 1.00 0.00 H new ATOM 0 HO3' DG A 8 7.605 15.889 -3.206 1.00 0.00 H new ATOM 0 H1' DG A 8 3.332 14.749 -3.997 1.00 0.00 H new ATOM 0 H8 DG A 8 3.928 14.510 -0.157 1.00 0.00 H new ATOM 0 H1 DG A 8 -2.165 15.636 -1.896 1.00 0.00 H new ATOM 0 H21 DG A 8 -0.906 15.545 -5.163 1.00 0.00 H new ATOM 0 H22 DG A 8 -2.318 15.733 -4.118 1.00 0.00 H new TER 253 DG A 8 ATOM 254 O5' DC B 1 -10.368 18.961 -2.546 1.00 0.00 O ATOM 255 C5' DC B 1 -10.037 17.593 -2.664 1.00 0.00 C ATOM 256 C4' DC B 1 -8.894 17.409 -3.668 1.00 0.00 C ATOM 257 O4' DC B 1 -7.752 18.065 -3.140 1.00 0.00 O ATOM 258 C3' DC B 1 -8.544 15.924 -3.847 1.00 0.00 C ATOM 259 O3' DC B 1 -8.565 15.629 -5.230 1.00 0.00 O ATOM 260 C2' DC B 1 -7.147 15.828 -3.242 1.00 0.00 C ATOM 261 C1' DC B 1 -6.614 17.245 -3.335 1.00 0.00 C ATOM 262 N1 DC B 1 -5.646 17.454 -2.226 1.00 0.00 N ATOM 263 C2 DC B 1 -4.311 17.111 -2.446 1.00 0.00 C ATOM 264 O2 DC B 1 -3.915 16.776 -3.561 1.00 0.00 O ATOM 265 N3 DC B 1 -3.447 17.150 -1.391 1.00 0.00 N ATOM 266 C4 DC B 1 -3.865 17.484 -0.161 1.00 0.00 C ATOM 267 N4 DC B 1 -2.981 17.469 0.842 1.00 0.00 N ATOM 268 C5 DC B 1 -5.244 17.785 0.101 1.00 0.00 C ATOM 269 C6 DC B 1 -6.089 17.748 -0.956 1.00 0.00 C ATOM 0 H5' DC B 1 -10.910 17.027 -2.988 1.00 0.00 H new ATOM 0 H5'' DC B 1 -9.744 17.197 -1.692 1.00 0.00 H new ATOM 0 H4' DC B 1 -9.198 17.816 -4.632 1.00 0.00 H new ATOM 0 H3' DC B 1 -9.227 15.218 -3.375 1.00 0.00 H new ATOM 0 H2' DC B 1 -7.181 15.481 -2.209 1.00 0.00 H new ATOM 0 H2'' DC B 1 -6.520 15.128 -3.793 1.00 0.00 H new ATOM 0 HO5' DC B 1 -9.568 19.506 -2.698 1.00 0.00 H new ATOM 0 H1' DC B 1 -6.111 17.459 -4.278 1.00 0.00 H new ATOM 0 H41 DC B 1 -3.276 17.719 1.786 1.00 0.00 H new ATOM 0 H42 DC B 1 -2.011 17.207 0.663 1.00 0.00 H new ATOM 0 H5 DC B 1 -5.591 18.029 1.094 1.00 0.00 H new ATOM 0 H6 DC B 1 -7.137 17.954 -0.799 1.00 0.00 H new ATOM 282 P DG B 2 -8.343 14.135 -5.797 1.00 0.00 P ATOM 283 OP1 DG B 2 -8.760 14.120 -7.216 1.00 0.00 O ATOM 284 OP2 DG B 2 -8.939 13.170 -4.846 1.00 0.00 O ATOM 285 O5' DG B 2 -6.742 13.970 -5.745 1.00 0.00 O ATOM 286 C5' DG B 2 -5.878 14.942 -6.305 1.00 0.00 C ATOM 287 C4' DG B 2 -4.579 14.300 -6.816 1.00 0.00 C ATOM 288 O4' DG B 2 -3.748 14.097 -5.684 1.00 0.00 O ATOM 289 C3' DG B 2 -4.791 12.938 -7.484 1.00 0.00 C ATOM 290 O3' DG B 2 -3.794 12.775 -8.484 1.00 0.00 O ATOM 291 C2' DG B 2 -4.573 12.007 -6.299 1.00 0.00 C ATOM 292 C1' DG B 2 -3.436 12.722 -5.564 1.00 0.00 C ATOM 293 N9 DG B 2 -3.375 12.470 -4.099 1.00 0.00 N ATOM 294 C8 DG B 2 -4.399 12.465 -3.177 1.00 0.00 C ATOM 295 N7 DG B 2 -4.009 12.309 -1.943 1.00 0.00 N ATOM 296 C5 DG B 2 -2.627 12.209 -2.036 1.00 0.00 C ATOM 297 C6 DG B 2 -1.649 12.034 -1.009 1.00 0.00 C ATOM 298 O6 DG B 2 -1.824 11.965 0.205 1.00 0.00 O ATOM 299 N1 DG B 2 -0.358 11.939 -1.517 1.00 0.00 N ATOM 300 C2 DG B 2 -0.033 12.055 -2.854 1.00 0.00 C ATOM 301 N2 DG B 2 1.256 11.916 -3.180 1.00 0.00 N ATOM 302 N3 DG B 2 -0.948 12.268 -3.815 1.00 0.00 N ATOM 303 C4 DG B 2 -2.226 12.321 -3.348 1.00 0.00 C ATOM 0 H5' DG B 2 -5.643 15.699 -5.556 1.00 0.00 H new ATOM 0 H5'' DG B 2 -6.383 15.452 -7.126 1.00 0.00 H new ATOM 0 H4' DG B 2 -4.149 14.964 -7.566 1.00 0.00 H new ATOM 0 H3' DG B 2 -5.748 12.779 -7.981 1.00 0.00 H new ATOM 0 H2' DG B 2 -5.466 11.911 -5.681 1.00 0.00 H new ATOM 0 H2'' DG B 2 -4.292 11.001 -6.612 1.00 0.00 H new ATOM 0 H1' DG B 2 -2.494 12.380 -5.993 1.00 0.00 H new ATOM 0 H8 DG B 2 -5.437 12.581 -3.453 1.00 0.00 H new ATOM 0 H1 DG B 2 0.401 11.772 -0.856 1.00 0.00 H new ATOM 0 H21 DG B 2 1.547 11.993 -4.155 1.00 0.00 H new ATOM 0 H22 DG B 2 1.949 11.733 -2.454 1.00 0.00 H new ATOM 315 P DC B 3 -3.601 11.404 -9.327 1.00 0.00 P ATOM 316 OP1 DC B 3 -2.936 11.745 -10.604 1.00 0.00 O ATOM 317 OP2 DC B 3 -4.890 10.676 -9.344 1.00 0.00 O ATOM 318 O5' DC B 3 -2.556 10.559 -8.426 1.00 0.00 O ATOM 319 C5' DC B 3 -1.212 10.981 -8.281 1.00 0.00 C ATOM 320 C4' DC B 3 -0.422 10.095 -7.309 1.00 0.00 C ATOM 321 O4' DC B 3 -0.976 10.351 -6.040 1.00 0.00 O ATOM 322 C3' DC B 3 -0.524 8.568 -7.511 1.00 0.00 C ATOM 323 O3' DC B 3 0.656 8.017 -8.070 1.00 0.00 O ATOM 324 C2' DC B 3 -0.773 8.059 -6.089 1.00 0.00 C ATOM 325 C1' DC B 3 -0.545 9.294 -5.230 1.00 0.00 C ATOM 326 N1 DC B 3 -1.370 9.213 -4.014 1.00 0.00 N ATOM 327 C2 DC B 3 -0.777 8.865 -2.804 1.00 0.00 C ATOM 328 O2 DC B 3 0.440 8.747 -2.700 1.00 0.00 O ATOM 329 N3 DC B 3 -1.587 8.656 -1.729 1.00 0.00 N ATOM 330 C4 DC B 3 -2.920 8.702 -1.840 1.00 0.00 C ATOM 331 N4 DC B 3 -3.655 8.615 -0.728 1.00 0.00 N ATOM 332 C5 DC B 3 -3.531 8.918 -3.119 1.00 0.00 C ATOM 333 C6 DC B 3 -2.725 9.204 -4.144 1.00 0.00 C ATOM 0 H5' DC B 3 -1.194 12.011 -7.926 1.00 0.00 H new ATOM 0 H5'' DC B 3 -0.724 10.971 -9.256 1.00 0.00 H new ATOM 0 H4' DC B 3 0.629 10.343 -7.457 1.00 0.00 H new ATOM 0 H3' DC B 3 -1.305 8.284 -8.217 1.00 0.00 H new ATOM 0 H2' DC B 3 -1.784 7.669 -5.973 1.00 0.00 H new ATOM 0 H2'' DC B 3 -0.088 7.253 -5.825 1.00 0.00 H new ATOM 0 H1' DC B 3 0.490 9.407 -4.908 1.00 0.00 H new ATOM 0 H41 DC B 3 -4.673 8.648 -0.786 1.00 0.00 H new ATOM 0 H42 DC B 3 -3.198 8.516 0.179 1.00 0.00 H new ATOM 0 H5 DC B 3 -4.601 8.852 -3.248 1.00 0.00 H new ATOM 0 H6 DC B 3 -3.161 9.435 -5.105 1.00 0.00 H new ATOM 345 P DT B 4 0.681 6.540 -8.745 1.00 0.00 P ATOM 346 OP1 DT B 4 1.641 6.590 -9.869 1.00 0.00 O ATOM 347 OP2 DT B 4 -0.713 6.113 -9.002 1.00 0.00 O ATOM 348 O5' DT B 4 1.291 5.533 -7.636 1.00 0.00 O ATOM 349 C5' DT B 4 1.531 4.176 -7.974 1.00 0.00 C ATOM 350 C4' DT B 4 2.044 3.363 -6.779 1.00 0.00 C ATOM 351 O4' DT B 4 1.039 3.375 -5.788 1.00 0.00 O ATOM 352 C3' DT B 4 2.238 1.884 -7.145 1.00 0.00 C ATOM 353 O3' DT B 4 3.615 1.588 -7.329 1.00 0.00 O ATOM 354 C2' DT B 4 1.628 1.132 -5.957 1.00 0.00 C ATOM 355 C1' DT B 4 1.256 2.244 -4.976 1.00 0.00 C ATOM 356 N1 DT B 4 -0.009 2.005 -4.226 1.00 0.00 N ATOM 357 C2 DT B 4 0.028 2.062 -2.834 1.00 0.00 C ATOM 358 O2 DT B 4 1.070 2.122 -2.184 1.00 0.00 O ATOM 359 N3 DT B 4 -1.199 2.051 -2.190 1.00 0.00 N ATOM 360 C4 DT B 4 -2.445 1.974 -2.789 1.00 0.00 C ATOM 361 O4 DT B 4 -3.462 2.013 -2.100 1.00 0.00 O ATOM 362 C5 DT B 4 -2.399 1.852 -4.233 1.00 0.00 C ATOM 363 C7 DT B 4 -3.692 1.721 -5.013 1.00 0.00 C ATOM 364 C6 DT B 4 -1.210 1.874 -4.889 1.00 0.00 C ATOM 0 H5' DT B 4 2.260 4.128 -8.783 1.00 0.00 H new ATOM 0 H5'' DT B 4 0.610 3.728 -8.347 1.00 0.00 H new ATOM 0 H4' DT B 4 2.989 3.799 -6.455 1.00 0.00 H new ATOM 0 H3' DT B 4 1.764 1.603 -8.086 1.00 0.00 H new ATOM 0 H2' DT B 4 0.754 0.553 -6.256 1.00 0.00 H new ATOM 0 H2'' DT B 4 2.339 0.432 -5.518 1.00 0.00 H new ATOM 0 H1' DT B 4 2.047 2.333 -4.232 1.00 0.00 H new ATOM 0 H3 DT B 4 -1.183 2.105 -1.172 1.00 0.00 H new ATOM 0 H71 DT B 4 -3.565 2.158 -6.003 1.00 0.00 H new ATOM 0 H72 DT B 4 -3.952 0.667 -5.112 1.00 0.00 H new ATOM 0 H73 DT B 4 -4.490 2.243 -4.485 1.00 0.00 H new ATOM 0 H6 DT B 4 -1.206 1.786 -5.965 1.00 0.00 H new ATOM 377 P DA B 5 4.125 0.227 -8.052 1.00 0.00 P ATOM 378 OP1 DA B 5 5.543 0.423 -8.424 1.00 0.00 O ATOM 379 OP2 DA B 5 3.143 -0.138 -9.097 1.00 0.00 O ATOM 380 O5' DA B 5 4.067 -0.907 -6.902 1.00 0.00 O ATOM 381 C5' DA B 5 5.066 -1.001 -5.901 1.00 0.00 C ATOM 382 C4' DA B 5 4.792 -1.959 -4.740 1.00 0.00 C ATOM 383 O4' DA B 5 3.825 -1.253 -3.918 1.00 0.00 O ATOM 384 C3' DA B 5 4.252 -3.263 -5.342 1.00 0.00 C ATOM 385 O3' DA B 5 4.634 -4.471 -4.723 1.00 0.00 O ATOM 386 C2' DA B 5 2.824 -2.942 -4.961 1.00 0.00 C ATOM 387 C1' DA B 5 2.713 -2.101 -3.713 1.00 0.00 C ATOM 388 N9 DA B 5 1.342 -1.507 -3.592 1.00 0.00 N ATOM 389 C8 DA B 5 0.261 -1.591 -4.462 1.00 0.00 C ATOM 390 N7 DA B 5 -0.903 -1.397 -3.921 1.00 0.00 N ATOM 391 C5 DA B 5 -0.599 -1.174 -2.596 1.00 0.00 C ATOM 392 C6 DA B 5 -1.418 -0.986 -1.474 1.00 0.00 C ATOM 393 N6 DA B 5 -2.752 -0.983 -1.569 1.00 0.00 N ATOM 394 N1 DA B 5 -0.829 -0.807 -0.280 1.00 0.00 N ATOM 395 C2 DA B 5 0.500 -0.823 -0.209 1.00 0.00 C ATOM 396 N3 DA B 5 1.381 -1.015 -1.188 1.00 0.00 N ATOM 397 C4 DA B 5 0.757 -1.192 -2.384 1.00 0.00 C ATOM 0 H5' DA B 5 5.228 -0.005 -5.489 1.00 0.00 H new ATOM 0 H5'' DA B 5 5.998 -1.304 -6.379 1.00 0.00 H new ATOM 0 H4' DA B 5 5.658 -2.230 -4.136 1.00 0.00 H new ATOM 0 H3' DA B 5 4.557 -3.458 -6.370 1.00 0.00 H new ATOM 0 H2' DA B 5 2.344 -2.418 -5.788 1.00 0.00 H new ATOM 0 H2'' DA B 5 2.277 -3.873 -4.813 1.00 0.00 H new ATOM 0 H1' DA B 5 2.772 -2.582 -2.737 1.00 0.00 H new ATOM 0 H8 DA B 5 0.381 -1.803 -5.514 1.00 0.00 H new ATOM 0 H61 DA B 5 -3.322 -0.844 -0.735 1.00 0.00 H new ATOM 0 H62 DA B 5 -3.199 -1.120 -2.476 1.00 0.00 H new ATOM 0 H2 DA B 5 0.919 -0.658 0.773 1.00 0.00 H new ATOM 409 P DG B 6 5.711 -5.506 -5.367 1.00 0.00 P ATOM 410 OP1 DG B 6 6.755 -4.722 -6.064 1.00 0.00 O ATOM 411 OP2 DG B 6 4.972 -6.568 -6.083 1.00 0.00 O ATOM 412 O5' DG B 6 6.367 -6.141 -4.029 1.00 0.00 O ATOM 413 C5' DG B 6 6.934 -5.256 -3.097 1.00 0.00 C ATOM 414 C4' DG B 6 7.177 -5.662 -1.660 1.00 0.00 C ATOM 415 O4' DG B 6 5.956 -6.072 -1.134 1.00 0.00 O ATOM 416 C3' DG B 6 8.163 -6.797 -1.606 1.00 0.00 C ATOM 417 O3' DG B 6 8.877 -6.613 -0.389 1.00 0.00 O ATOM 418 C2' DG B 6 7.252 -8.011 -1.754 1.00 0.00 C ATOM 419 C1' DG B 6 6.004 -7.471 -1.038 1.00 0.00 C ATOM 420 N9 DG B 6 4.681 -7.877 -1.534 1.00 0.00 N ATOM 421 C8 DG B 6 4.274 -8.146 -2.810 1.00 0.00 C ATOM 422 N7 DG B 6 2.996 -8.393 -2.917 1.00 0.00 N ATOM 423 C5 DG B 6 2.498 -8.135 -1.641 1.00 0.00 C ATOM 424 C6 DG B 6 1.151 -8.034 -1.166 1.00 0.00 C ATOM 425 O6 DG B 6 0.103 -8.278 -1.762 1.00 0.00 O ATOM 426 N1 DG B 6 1.092 -7.590 0.152 1.00 0.00 N ATOM 427 C2 DG B 6 2.182 -7.211 0.909 1.00 0.00 C ATOM 428 N2 DG B 6 1.963 -6.785 2.155 1.00 0.00 N ATOM 429 N3 DG B 6 3.436 -7.267 0.453 1.00 0.00 N ATOM 430 C4 DG B 6 3.524 -7.741 -0.817 1.00 0.00 C ATOM 0 H5' DG B 6 6.296 -4.373 -3.072 1.00 0.00 H new ATOM 0 H5'' DG B 6 7.896 -4.943 -3.504 1.00 0.00 H new ATOM 0 H4' DG B 6 7.586 -4.829 -1.088 1.00 0.00 H new ATOM 0 H3' DG B 6 8.946 -6.888 -2.359 1.00 0.00 H new ATOM 0 H2' DG B 6 7.060 -8.268 -2.796 1.00 0.00 H new ATOM 0 H2'' DG B 6 7.658 -8.902 -1.275 1.00 0.00 H new ATOM 0 H1' DG B 6 6.143 -7.893 -0.043 1.00 0.00 H new ATOM 0 H8 DG B 6 4.948 -8.154 -3.654 1.00 0.00 H new ATOM 0 H1 DG B 6 0.173 -7.541 0.592 1.00 0.00 H new ATOM 0 H21 DG B 6 2.747 -6.498 2.741 1.00 0.00 H new ATOM 0 H22 DG B 6 1.012 -6.747 2.521 1.00 0.00 H new ATOM 442 P DC B 7 9.542 -7.788 0.495 1.00 0.00 P ATOM 443 OP1 DC B 7 10.586 -7.175 1.346 1.00 0.00 O ATOM 444 OP2 DC B 7 9.889 -8.927 -0.383 1.00 0.00 O ATOM 445 O5' DC B 7 8.303 -8.206 1.444 1.00 0.00 O ATOM 446 C5' DC B 7 7.764 -7.293 2.389 1.00 0.00 C ATOM 447 C4' DC B 7 6.596 -7.897 3.185 1.00 0.00 C ATOM 448 O4' DC B 7 5.545 -8.199 2.269 1.00 0.00 O ATOM 449 C3' DC B 7 6.991 -9.205 3.891 1.00 0.00 C ATOM 450 O3' DC B 7 6.357 -9.245 5.165 1.00 0.00 O ATOM 451 C2' DC B 7 6.393 -10.199 2.900 1.00 0.00 C ATOM 452 C1' DC B 7 5.083 -9.495 2.580 1.00 0.00 C ATOM 453 N1 DC B 7 4.267 -10.120 1.490 1.00 0.00 N ATOM 454 C2 DC B 7 2.882 -10.248 1.674 1.00 0.00 C ATOM 455 O2 DC B 7 2.335 -9.953 2.735 1.00 0.00 O ATOM 456 N3 DC B 7 2.123 -10.714 0.642 1.00 0.00 N ATOM 457 C4 DC B 7 2.677 -11.092 -0.517 1.00 0.00 C ATOM 458 N4 DC B 7 1.877 -11.498 -1.508 1.00 0.00 N ATOM 459 C5 DC B 7 4.097 -11.040 -0.707 1.00 0.00 C ATOM 460 C6 DC B 7 4.839 -10.559 0.317 1.00 0.00 C ATOM 0 H5' DC B 7 7.422 -6.397 1.871 1.00 0.00 H new ATOM 0 H5'' DC B 7 8.549 -6.983 3.079 1.00 0.00 H new ATOM 0 H4' DC B 7 6.294 -7.174 3.942 1.00 0.00 H new ATOM 0 H3' DC B 7 8.048 -9.370 4.098 1.00 0.00 H new ATOM 0 H2' DC B 7 7.019 -10.336 2.018 1.00 0.00 H new ATOM 0 H2'' DC B 7 6.240 -11.185 3.339 1.00 0.00 H new ATOM 0 H1' DC B 7 4.367 -9.538 3.400 1.00 0.00 H new ATOM 0 H41 DC B 7 2.277 -11.790 -2.399 1.00 0.00 H new ATOM 0 H42 DC B 7 0.866 -11.515 -1.373 1.00 0.00 H new ATOM 0 H5 DC B 7 4.555 -11.370 -1.628 1.00 0.00 H new ATOM 0 H6 DC B 7 5.913 -10.518 0.211 1.00 0.00 H new ATOM 472 P DG B 8 6.615 -10.424 6.250 1.00 0.00 P ATOM 473 OP1 DG B 8 7.331 -9.831 7.401 1.00 0.00 O ATOM 474 OP2 DG B 8 7.192 -11.598 5.557 1.00 0.00 O ATOM 475 O5' DG B 8 5.118 -10.812 6.735 1.00 0.00 O ATOM 476 C5' DG B 8 4.103 -11.105 5.795 1.00 0.00 C ATOM 477 C4' DG B 8 3.358 -12.395 6.054 1.00 0.00 C ATOM 478 O4' DG B 8 2.545 -12.415 4.910 1.00 0.00 O ATOM 479 C3' DG B 8 4.173 -13.680 5.974 1.00 0.00 C ATOM 480 O3' DG B 8 4.565 -14.132 7.253 1.00 0.00 O ATOM 481 C2' DG B 8 3.157 -14.633 5.338 1.00 0.00 C ATOM 482 C1' DG B 8 2.067 -13.712 4.770 1.00 0.00 C ATOM 483 N9 DG B 8 1.886 -13.865 3.311 1.00 0.00 N ATOM 484 C8 DG B 8 2.846 -13.737 2.340 1.00 0.00 C ATOM 485 N7 DG B 8 2.392 -13.809 1.123 1.00 0.00 N ATOM 486 C5 DG B 8 1.024 -13.980 1.295 1.00 0.00 C ATOM 487 C6 DG B 8 -0.009 -14.063 0.317 1.00 0.00 C ATOM 488 O6 DG B 8 0.104 -14.010 -0.904 1.00 0.00 O ATOM 489 N1 DG B 8 -1.269 -14.222 0.887 1.00 0.00 N ATOM 490 C2 DG B 8 -1.509 -14.300 2.247 1.00 0.00 C ATOM 491 N2 DG B 8 -2.784 -14.432 2.629 1.00 0.00 N ATOM 492 N3 DG B 8 -0.538 -14.205 3.172 1.00 0.00 N ATOM 493 C4 DG B 8 0.703 -14.040 2.631 1.00 0.00 C ATOM 0 H5' DG B 8 4.549 -11.152 4.801 1.00 0.00 H new ATOM 0 H5'' DG B 8 3.387 -10.283 5.785 1.00 0.00 H new ATOM 0 H4' DG B 8 2.926 -12.391 7.055 1.00 0.00 H new ATOM 0 H3' DG B 8 5.108 -13.579 5.423 1.00 0.00 H new ATOM 0 H2' DG B 8 3.615 -15.236 4.554 1.00 0.00 H new ATOM 0 H2'' DG B 8 2.748 -15.325 6.074 1.00 0.00 H new ATOM 0 HO3' DG B 8 5.084 -14.958 7.163 1.00 0.00 H new ATOM 0 H1' DG B 8 1.135 -13.942 5.287 1.00 0.00 H new ATOM 0 H8 DG B 8 3.891 -13.589 2.567 1.00 0.00 H new ATOM 0 H1 DG B 8 -2.070 -14.285 0.259 1.00 0.00 H new ATOM 0 H21 DG B 8 -3.016 -14.494 3.620 1.00 0.00 H new ATOM 0 H22 DG B 8 -3.525 -14.471 1.929 1.00 0.00 H new TER 506 DG B 8 HETATM 507 C1 TOT A 9 -4.928 -4.145 3.842 1.00 0.00 C HETATM 508 C2 TOT A 9 -6.311 -4.361 3.895 1.00 0.00 C HETATM 509 C3 TOT A 9 -7.023 -4.538 2.702 1.00 0.00 C HETATM 510 C4 TOT A 9 -6.350 -4.490 1.471 1.00 0.00 C HETATM 511 N5 TOT A 9 -4.152 -4.245 0.264 1.00 0.00 N HETATM 512 C6 TOT A 9 -4.661 -4.203 -1.128 1.00 0.00 C HETATM 513 C7 TOT A 9 -2.845 -4.219 0.634 1.00 0.00 C HETATM 514 C8 TOT A 9 -1.773 -4.248 -0.374 1.00 0.00 C HETATM 515 S9 TOT A 9 -2.584 -4.161 2.263 1.00 0.00 S HETATM 516 C10 TOT A 9 -4.243 -4.191 2.607 1.00 0.00 C HETATM 517 C11 TOT A 9 -4.945 -4.319 1.403 1.00 0.00 C HETATM 518 C12 TOT A 9 1.875 -4.507 -1.366 1.00 0.00 C HETATM 519 C13 TOT A 9 2.685 -4.965 -2.434 1.00 0.00 C HETATM 520 C14 TOT A 9 2.109 -5.632 -3.514 1.00 0.00 C HETATM 521 C15 TOT A 9 0.718 -5.715 -3.632 1.00 0.00 C HETATM 522 C16 TOT A 9 -0.103 -5.249 -2.593 1.00 0.00 C HETATM 523 C17 TOT A 9 0.459 -4.683 -1.421 1.00 0.00 C HETATM 524 C18 TOT A 9 -0.351 -4.297 -0.303 1.00 0.00 C HETATM 525 C19 TOT A 9 0.316 -3.956 0.887 1.00 0.00 C HETATM 526 C20 TOT A 9 1.687 -3.740 0.885 1.00 0.00 C HETATM 527 N21 TOT A 9 2.442 -3.904 -0.241 1.00 0.00 N HETATM 528 C22 TOT A 9 3.817 -3.415 0.005 1.00 0.00 C HETATM 529 C23 TOT A 9 4.693 -2.558 -0.917 1.00 0.00 C HETATM 530 C24 TOT A 9 5.989 -2.302 -0.101 1.00 0.00 C HETATM 531 N25 TOT A 9 6.873 -1.191 -0.564 1.00 0.00 N HETATM 532 C26 TOT A 9 6.325 0.147 -0.189 1.00 0.00 C HETATM 533 C27 TOT A 9 6.434 0.521 1.305 1.00 0.00 C HETATM 534 C28 TOT A 9 7.025 -1.224 -2.035 1.00 0.00 C HETATM 535 C29 TOT A 9 8.219 -1.386 0.033 1.00 0.00 C HETATM 536 C31 TOT A 9 -2.085 4.940 -5.760 1.00 0.00 C HETATM 537 C32 TOT A 9 -3.165 5.124 -6.633 1.00 0.00 C HETATM 538 C33 TOT A 9 -4.428 5.427 -6.110 1.00 0.00 C HETATM 539 C34 TOT A 9 -4.603 5.527 -4.720 1.00 0.00 C HETATM 540 N35 TOT A 9 -3.544 5.411 -2.442 1.00 0.00 N HETATM 541 C36 TOT A 9 -4.787 5.434 -1.632 1.00 0.00 C HETATM 542 C37 TOT A 9 -2.269 5.397 -1.966 1.00 0.00 C HETATM 543 C38 TOT A 9 -1.998 5.526 -0.525 1.00 0.00 C HETATM 544 S39 TOT A 9 -1.102 5.229 -3.122 1.00 0.00 S HETATM 545 C40 TOT A 9 -2.243 5.157 -4.373 1.00 0.00 C HETATM 546 C41 TOT A 9 -3.510 5.394 -3.829 1.00 0.00 C HETATM 547 C42 TOT A 9 0.370 5.731 2.402 1.00 0.00 C HETATM 548 C43 TOT A 9 0.425 6.326 3.673 1.00 0.00 C HETATM 549 C44 TOT A 9 -0.743 6.604 4.376 1.00 0.00 C HETATM 550 C45 TOT A 9 -1.975 6.289 3.797 1.00 0.00 C HETATM 551 C46 TOT A 9 -2.043 5.902 2.441 1.00 0.00 C HETATM 552 C47 TOT A 9 -0.855 5.678 1.692 1.00 0.00 C HETATM 553 C48 TOT A 9 -0.833 5.398 0.287 1.00 0.00 C HETATM 554 C49 TOT A 9 0.399 4.983 -0.271 1.00 0.00 C HETATM 555 C50 TOT A 9 1.552 4.879 0.517 1.00 0.00 C HETATM 556 N51 TOT A 9 1.526 5.208 1.847 1.00 0.00 N HETATM 557 C52 TOT A 9 2.778 4.987 2.607 1.00 0.00 C HETATM 558 C53 TOT A 9 3.393 3.583 2.473 1.00 0.00 C HETATM 559 C54 TOT A 9 4.831 3.572 3.021 1.00 0.00 C HETATM 560 N55 TOT A 9 5.515 2.245 2.974 1.00 0.00 N HETATM 561 C56 TOT A 9 5.581 1.775 1.557 1.00 0.00 C HETATM 562 C58 TOT A 9 4.794 1.267 3.832 1.00 0.00 C HETATM 563 C59 TOT A 9 6.878 2.442 3.532 1.00 0.00 C HETATM 0 H593 TOT A 9 7.415 3.175 2.930 1.00 0.00 H new HETATM 0 H592 TOT A 9 6.803 2.801 4.558 1.00 0.00 H new HETATM 0 H591 TOT A 9 7.417 1.495 3.518 1.00 0.00 H new HETATM 0 H583 TOT A 9 4.781 1.626 4.861 1.00 0.00 H new HETATM 0 H582 TOT A 9 3.771 1.154 3.474 1.00 0.00 H new HETATM 0 H581 TOT A 9 5.301 0.303 3.790 1.00 0.00 H new HETATM 0 H562 TOT A 9 5.972 2.586 0.943 1.00 0.00 H new HETATM 0 H561 TOT A 9 4.566 1.576 1.213 1.00 0.00 H new HETATM 0 H542 TOT A 9 5.425 4.290 2.455 1.00 0.00 H new HETATM 0 H541 TOT A 9 4.812 3.918 4.055 1.00 0.00 H new HETATM 0 H532 TOT A 9 2.785 2.859 3.016 1.00 0.00 H new HETATM 0 H531 TOT A 9 3.394 3.278 1.427 1.00 0.00 H new HETATM 0 H522 TOT A 9 3.515 5.721 2.281 1.00 0.00 H new HETATM 0 H521 TOT A 9 2.582 5.180 3.662 1.00 0.00 H new HETATM 0 H363 TOT A 9 -4.824 4.549 -0.996 1.00 0.00 H new HETATM 0 H362 TOT A 9 -4.799 6.329 -1.009 1.00 0.00 H new HETATM 0 H361 TOT A 9 -5.653 5.441 -2.294 1.00 0.00 H new HETATM 0 H293 TOT A 9 8.140 -1.372 1.120 1.00 0.00 H new HETATM 0 H292 TOT A 9 8.625 -2.345 -0.289 1.00 0.00 H new HETATM 0 H291 TOT A 9 8.881 -0.584 -0.293 1.00 0.00 H new HETATM 0 H283 TOT A 9 7.467 -2.174 -2.334 1.00 0.00 H new HETATM 0 H282 TOT A 9 6.047 -1.115 -2.504 1.00 0.00 H new HETATM 0 H281 TOT A 9 7.673 -0.407 -2.352 1.00 0.00 H new HETATM 0 H272 TOT A 9 6.088 -0.304 1.928 1.00 0.00 H new HETATM 0 H271 TOT A 9 7.473 0.710 1.573 1.00 0.00 H new HETATM 0 H262 TOT A 9 6.842 0.908 -0.774 1.00 0.00 H new HETATM 0 H261 TOT A 9 5.275 0.183 -0.478 1.00 0.00 H new HETATM 0 H242 TOT A 9 5.705 -2.101 0.932 1.00 0.00 H new HETATM 0 H241 TOT A 9 6.574 -3.222 -0.097 1.00 0.00 H new HETATM 0 H232 TOT A 9 4.909 -3.075 -1.852 1.00 0.00 H new HETATM 0 H231 TOT A 9 4.198 -1.623 -1.178 1.00 0.00 H new HETATM 0 H222 TOT A 9 3.757 -2.857 0.940 1.00 0.00 H new HETATM 0 H221 TOT A 9 4.406 -4.310 0.205 1.00 0.00 H new HETATM 0 H8 TOT A 9 -2.149 -4.228 -1.397 1.00 0.00 H new HETATM 0 H63 TOT A 9 -4.332 -3.281 -1.608 1.00 0.00 H new HETATM 0 H62 TOT A 9 -4.275 -5.059 -1.682 1.00 0.00 H new HETATM 0 H61 TOT A 9 -5.750 -4.238 -1.118 1.00 0.00 H new HETATM 0 H50 TOT A 9 2.482 4.532 0.067 1.00 0.00 H new HETATM 0 H49 TOT A 9 0.452 4.740 -1.332 1.00 0.00 H new HETATM 0 H46 TOT A 9 -3.015 5.774 1.964 1.00 0.00 H new HETATM 0 H45 TOT A 9 -2.886 6.342 4.394 1.00 0.00 H new HETATM 0 H44 TOT A 9 -0.698 7.061 5.364 1.00 0.00 H new HETATM 0 H43 TOT A 9 1.392 6.572 4.113 1.00 0.00 H new HETATM 0 H4 TOT A 9 -6.921 -4.586 0.547 1.00 0.00 H new HETATM 0 H38 TOT A 9 -2.889 5.776 0.051 1.00 0.00 H new HETATM 0 H34 TOT A 9 -5.600 5.711 -4.319 1.00 0.00 H new HETATM 0 H33 TOT A 9 -5.273 5.585 -6.780 1.00 0.00 H new HETATM 0 H32 TOT A 9 -3.023 5.032 -7.710 1.00 0.00 H new HETATM 0 H31 TOT A 9 -1.117 4.628 -6.153 1.00 0.00 H new HETATM 0 H3 TOT A 9 -8.099 -4.713 2.729 1.00 0.00 H new HETATM 0 H20 TOT A 9 2.175 -3.430 1.809 1.00 0.00 H new HETATM 0 H2 TOT A 9 -6.827 -4.391 4.854 1.00 0.00 H new HETATM 0 H19 TOT A 9 -0.247 -3.861 1.816 1.00 0.00 H new HETATM 0 H16 TOT A 9 -1.186 -5.323 -2.689 1.00 0.00 H new HETATM 0 H15 TOT A 9 0.271 -6.141 -4.530 1.00 0.00 H new HETATM 0 H14 TOT A 9 2.746 -6.091 -4.270 1.00 0.00 H new HETATM 0 H13 TOT A 9 3.761 -4.795 -2.411 1.00 0.00 H new HETATM 0 H1 TOT A 9 -4.377 -3.940 4.760 1.00 0.00 H new