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= 0.00313 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 -30:sc= 0.00164 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 -8.839 -18.531 -4.370 1.00 0.00 O ATOM 2 C5' DC A 1 -8.731 -17.169 -4.013 1.00 0.00 C ATOM 3 C4' DC A 1 -8.421 -17.037 -2.517 1.00 0.00 C ATOM 4 O4' DC A 1 -7.147 -17.621 -2.289 1.00 0.00 O ATOM 5 C3' DC A 1 -8.346 -15.565 -2.089 1.00 0.00 C ATOM 6 O3' DC A 1 -9.196 -15.390 -0.973 1.00 0.00 O ATOM 7 C2' DC A 1 -6.872 -15.383 -1.746 1.00 0.00 C ATOM 8 C1' DC A 1 -6.401 -16.787 -1.423 1.00 0.00 C ATOM 9 N1 DC A 1 -4.954 -16.877 -1.757 1.00 0.00 N ATOM 10 C2 DC A 1 -4.032 -16.494 -0.781 1.00 0.00 C ATOM 11 O2 DC A 1 -4.389 -16.239 0.367 1.00 0.00 O ATOM 12 N3 DC A 1 -2.717 -16.405 -1.130 1.00 0.00 N ATOM 13 C4 DC A 1 -2.309 -16.650 -2.384 1.00 0.00 C ATOM 14 N4 DC A 1 -1.015 -16.497 -2.677 1.00 0.00 N ATOM 15 C5 DC A 1 -3.247 -16.989 -3.418 1.00 0.00 C ATOM 16 C6 DC A 1 -4.548 -17.080 -3.057 1.00 0.00 C ATOM 0 H5' DC A 1 -9.660 -16.649 -4.247 1.00 0.00 H new ATOM 0 H5'' DC A 1 -7.944 -16.693 -4.598 1.00 0.00 H new ATOM 0 H4' DC A 1 -9.211 -17.527 -1.948 1.00 0.00 H new ATOM 0 H3' DC A 1 -8.668 -14.839 -2.835 1.00 0.00 H new ATOM 0 H2' DC A 1 -6.316 -14.957 -2.581 1.00 0.00 H new ATOM 0 H2'' DC A 1 -6.738 -14.711 -0.898 1.00 0.00 H new ATOM 0 HO5' DC A 1 -8.264 -19.069 -3.786 1.00 0.00 H new ATOM 0 H1' DC A 1 -6.535 -17.062 -0.377 1.00 0.00 H new ATOM 0 H41 DC A 1 -0.682 -16.678 -3.624 1.00 0.00 H new ATOM 0 H42 DC A 1 -0.360 -16.200 -1.954 1.00 0.00 H new ATOM 0 H5 DC A 1 -2.929 -17.163 -4.435 1.00 0.00 H new ATOM 0 H6 DC A 1 -5.287 -17.318 -3.808 1.00 0.00 H new ATOM 29 P DG A 2 -9.455 -13.948 -0.300 1.00 0.00 P ATOM 30 OP1 DG A 2 -10.627 -14.061 0.596 1.00 0.00 O ATOM 31 OP2 DG A 2 -9.442 -12.919 -1.363 1.00 0.00 O ATOM 32 O5' DG A 2 -8.144 -13.746 0.613 1.00 0.00 O ATOM 33 C5' DG A 2 -7.717 -14.736 1.529 1.00 0.00 C ATOM 34 C4' DG A 2 -7.068 -14.099 2.768 1.00 0.00 C ATOM 35 O4' DG A 2 -5.739 -13.754 2.410 1.00 0.00 O ATOM 36 C3' DG A 2 -7.770 -12.818 3.230 1.00 0.00 C ATOM 37 O3' DG A 2 -7.617 -12.709 4.639 1.00 0.00 O ATOM 38 C2' DG A 2 -6.957 -11.768 2.483 1.00 0.00 C ATOM 39 C1' DG A 2 -5.546 -12.360 2.562 1.00 0.00 C ATOM 40 N9 DG A 2 -4.639 -11.982 1.443 1.00 0.00 N ATOM 41 C8 DG A 2 -4.909 -11.943 0.091 1.00 0.00 C ATOM 42 N7 DG A 2 -3.876 -11.671 -0.655 1.00 0.00 N ATOM 43 C5 DG A 2 -2.834 -11.531 0.251 1.00 0.00 C ATOM 44 C6 DG A 2 -1.454 -11.248 0.016 1.00 0.00 C ATOM 45 O6 DG A 2 -0.891 -11.073 -1.062 1.00 0.00 O ATOM 46 N1 DG A 2 -0.714 -11.177 1.191 1.00 0.00 N ATOM 47 C2 DG A 2 -1.236 -11.393 2.453 1.00 0.00 C ATOM 48 N2 DG A 2 -0.390 -11.278 3.482 1.00 0.00 N ATOM 49 N3 DG A 2 -2.529 -11.690 2.673 1.00 0.00 N ATOM 50 C4 DG A 2 -3.281 -11.737 1.536 1.00 0.00 C ATOM 0 H5' DG A 2 -7.004 -15.402 1.043 1.00 0.00 H new ATOM 0 H5'' DG A 2 -8.568 -15.346 1.833 1.00 0.00 H new ATOM 0 H4' DG A 2 -7.129 -14.817 3.586 1.00 0.00 H new ATOM 0 H3' DG A 2 -8.840 -12.750 3.036 1.00 0.00 H new ATOM 0 H2' DG A 2 -7.293 -11.645 1.453 1.00 0.00 H new ATOM 0 H2'' DG A 2 -7.018 -10.788 2.957 1.00 0.00 H new ATOM 0 H1' DG A 2 -5.090 -12.009 3.488 1.00 0.00 H new ATOM 0 H8 DG A 2 -5.894 -12.123 -0.315 1.00 0.00 H new ATOM 0 H1 DG A 2 0.278 -10.951 1.117 1.00 0.00 H new ATOM 0 H21 DG A 2 -0.723 -11.427 4.435 1.00 0.00 H new ATOM 0 H22 DG A 2 0.588 -11.041 3.314 1.00 0.00 H new ATOM 62 P DC A 3 -8.134 -11.426 5.484 1.00 0.00 P ATOM 63 OP1 DC A 3 -8.335 -11.853 6.887 1.00 0.00 O ATOM 64 OP2 DC A 3 -9.249 -10.796 4.743 1.00 0.00 O ATOM 65 O5' DC A 3 -6.868 -10.423 5.439 1.00 0.00 O ATOM 66 C5' DC A 3 -5.671 -10.728 6.129 1.00 0.00 C ATOM 67 C4' DC A 3 -4.564 -9.694 5.877 1.00 0.00 C ATOM 68 O4' DC A 3 -4.136 -9.926 4.555 1.00 0.00 O ATOM 69 C3' DC A 3 -4.962 -8.205 5.922 1.00 0.00 C ATOM 70 O3' DC A 3 -4.605 -7.568 7.135 1.00 0.00 O ATOM 71 C2' DC A 3 -4.200 -7.621 4.730 1.00 0.00 C ATOM 72 C1' DC A 3 -3.385 -8.796 4.205 1.00 0.00 C ATOM 73 N1 DC A 3 -3.283 -8.697 2.743 1.00 0.00 N ATOM 74 C2 DC A 3 -2.108 -8.218 2.174 1.00 0.00 C ATOM 75 O2 DC A 3 -1.096 -8.048 2.847 1.00 0.00 O ATOM 76 N3 DC A 3 -2.104 -7.939 0.840 1.00 0.00 N ATOM 77 C4 DC A 3 -3.220 -8.040 0.106 1.00 0.00 C ATOM 78 N4 DC A 3 -3.126 -7.876 -1.216 1.00 0.00 N ATOM 79 C5 DC A 3 -4.465 -8.395 0.724 1.00 0.00 C ATOM 80 C6 DC A 3 -4.428 -8.751 2.011 1.00 0.00 C ATOM 0 H5' DC A 3 -5.320 -11.713 5.822 1.00 0.00 H new ATOM 0 H5'' DC A 3 -5.876 -10.782 7.198 1.00 0.00 H new ATOM 0 H4' DC A 3 -3.838 -9.831 6.678 1.00 0.00 H new ATOM 0 H3' DC A 3 -6.041 -8.061 5.870 1.00 0.00 H new ATOM 0 H2' DC A 3 -4.881 -7.236 3.971 1.00 0.00 H new ATOM 0 H2'' DC A 3 -3.559 -6.793 5.033 1.00 0.00 H new ATOM 0 H1' DC A 3 -2.374 -8.829 4.610 1.00 0.00 H new ATOM 0 H41 DC A 3 -3.960 -7.948 -1.799 1.00 0.00 H new ATOM 0 H42 DC A 3 -2.221 -7.679 -1.642 1.00 0.00 H new ATOM 0 H5 DC A 3 -5.393 -8.375 0.172 1.00 0.00 H new ATOM 0 H6 DC A 3 -5.336 -9.093 2.485 1.00 0.00 H new ATOM 92 P DT A 4 -5.125 -6.075 7.509 1.00 0.00 P ATOM 93 OP1 DT A 4 -4.934 -5.897 8.966 1.00 0.00 O ATOM 94 OP2 DT A 4 -6.472 -5.885 6.926 1.00 0.00 O ATOM 95 O5' DT A 4 -4.120 -5.058 6.749 1.00 0.00 O ATOM 96 C5' DT A 4 -3.998 -3.708 7.167 1.00 0.00 C ATOM 97 C4' DT A 4 -2.903 -2.963 6.393 1.00 0.00 C ATOM 98 O4' DT A 4 -3.262 -2.869 5.034 1.00 0.00 O ATOM 99 C3' DT A 4 -2.729 -1.513 6.870 1.00 0.00 C ATOM 100 O3' DT A 4 -1.527 -1.420 7.616 1.00 0.00 O ATOM 101 C2' DT A 4 -2.691 -0.698 5.570 1.00 0.00 C ATOM 102 C1' DT A 4 -2.524 -1.783 4.515 1.00 0.00 C ATOM 103 N1 DT A 4 -3.080 -1.442 3.178 1.00 0.00 N ATOM 104 C2 DT A 4 -2.179 -1.275 2.131 1.00 0.00 C ATOM 105 O2 DT A 4 -0.971 -1.130 2.302 1.00 0.00 O ATOM 106 N3 DT A 4 -2.717 -1.278 0.855 1.00 0.00 N ATOM 107 C4 DT A 4 -4.057 -1.392 0.527 1.00 0.00 C ATOM 108 O4 DT A 4 -4.396 -1.433 -0.655 1.00 0.00 O ATOM 109 C5 DT A 4 -4.943 -1.454 1.678 1.00 0.00 C ATOM 110 C7 DT A 4 -6.443 -1.522 1.467 1.00 0.00 C ATOM 111 C6 DT A 4 -4.436 -1.474 2.939 1.00 0.00 C ATOM 0 H5' DT A 4 -3.773 -3.678 8.233 1.00 0.00 H new ATOM 0 H5'' DT A 4 -4.951 -3.198 7.028 1.00 0.00 H new ATOM 0 H4' DT A 4 -1.984 -3.527 6.554 1.00 0.00 H new ATOM 0 H3' DT A 4 -3.520 -1.151 7.527 1.00 0.00 H new ATOM 0 H2' DT A 4 -3.606 -0.124 5.422 1.00 0.00 H new ATOM 0 H2'' DT A 4 -1.864 0.012 5.558 1.00 0.00 H new ATOM 0 H1' DT A 4 -1.463 -1.965 4.344 1.00 0.00 H new ATOM 0 H3 DT A 4 -2.061 -1.187 0.080 1.00 0.00 H new ATOM 0 H71 DT A 4 -6.901 -2.072 2.289 1.00 0.00 H new ATOM 0 H72 DT A 4 -6.852 -0.512 1.434 1.00 0.00 H new ATOM 0 H73 DT A 4 -6.655 -2.030 0.527 1.00 0.00 H new ATOM 0 H6 DT A 4 -5.116 -1.516 3.777 1.00 0.00 H new ATOM 124 P DA A 5 -1.084 -0.064 8.376 1.00 0.00 P ATOM 125 OP1 DA A 5 -0.261 -0.442 9.546 1.00 0.00 O ATOM 126 OP2 DA A 5 -2.285 0.777 8.567 1.00 0.00 O ATOM 127 O5' DA A 5 -0.131 0.678 7.305 1.00 0.00 O ATOM 128 C5' DA A 5 1.196 0.257 7.066 1.00 0.00 C ATOM 129 C4' DA A 5 2.018 1.153 6.150 1.00 0.00 C ATOM 130 O4' DA A 5 1.405 1.139 4.868 1.00 0.00 O ATOM 131 C3' DA A 5 1.957 2.555 6.739 1.00 0.00 C ATOM 132 O3' DA A 5 3.073 3.343 6.401 1.00 0.00 O ATOM 133 C2' DA A 5 0.775 3.067 5.957 1.00 0.00 C ATOM 134 C1' DA A 5 0.935 2.438 4.572 1.00 0.00 C ATOM 135 N9 DA A 5 -0.347 2.279 3.837 1.00 0.00 N ATOM 136 C8 DA A 5 -1.656 2.448 4.239 1.00 0.00 C ATOM 137 N7 DA A 5 -2.538 2.317 3.287 1.00 0.00 N ATOM 138 C5 DA A 5 -1.768 2.010 2.175 1.00 0.00 C ATOM 139 C6 DA A 5 -2.084 1.757 0.825 1.00 0.00 C ATOM 140 N6 DA A 5 -3.327 1.816 0.332 1.00 0.00 N ATOM 141 N1 DA A 5 -1.081 1.418 -0.003 1.00 0.00 N ATOM 142 C2 DA A 5 0.161 1.354 0.466 1.00 0.00 C ATOM 143 N3 DA A 5 0.589 1.592 1.698 1.00 0.00 N ATOM 144 C4 DA A 5 -0.441 1.926 2.517 1.00 0.00 C ATOM 0 H5' DA A 5 1.168 -0.744 6.635 1.00 0.00 H new ATOM 0 H5'' DA A 5 1.711 0.178 8.024 1.00 0.00 H new ATOM 0 H4' DA A 5 3.053 0.823 6.061 1.00 0.00 H new ATOM 0 H3' DA A 5 1.911 2.575 7.828 1.00 0.00 H new ATOM 0 H2' DA A 5 -0.166 2.772 6.421 1.00 0.00 H new ATOM 0 H2'' DA A 5 0.776 4.156 5.902 1.00 0.00 H new ATOM 0 H1' DA A 5 1.575 3.059 3.946 1.00 0.00 H new ATOM 0 H8 DA A 5 -1.928 2.671 5.260 1.00 0.00 H new ATOM 0 H61 DA A 5 -3.494 1.622 -0.655 1.00 0.00 H new ATOM 0 H62 DA A 5 -4.107 2.055 0.944 1.00 0.00 H new ATOM 0 H2 DA A 5 0.920 1.072 -0.249 1.00 0.00 H new ATOM 156 P DG A 6 4.542 3.206 7.074 1.00 0.00 P ATOM 157 OP1 DG A 6 5.176 1.961 6.580 1.00 0.00 O ATOM 158 OP2 DG A 6 4.431 3.466 8.525 1.00 0.00 O ATOM 159 O5' DG A 6 5.273 4.468 6.364 1.00 0.00 O ATOM 160 C5' DG A 6 4.686 4.996 5.192 1.00 0.00 C ATOM 161 C4' DG A 6 5.496 5.929 4.294 1.00 0.00 C ATOM 162 O4' DG A 6 4.514 6.442 3.415 1.00 0.00 O ATOM 163 C3' DG A 6 6.064 7.088 5.119 1.00 0.00 C ATOM 164 O3' DG A 6 7.249 7.777 4.719 1.00 0.00 O ATOM 165 C2' DG A 6 4.898 8.073 5.072 1.00 0.00 C ATOM 166 C1' DG A 6 4.340 7.817 3.668 1.00 0.00 C ATOM 167 N9 DG A 6 2.918 8.172 3.432 1.00 0.00 N ATOM 168 C8 DG A 6 1.931 8.601 4.289 1.00 0.00 C ATOM 169 N7 DG A 6 0.776 8.801 3.718 1.00 0.00 N ATOM 170 C5 DG A 6 0.995 8.458 2.389 1.00 0.00 C ATOM 171 C6 DG A 6 0.079 8.350 1.299 1.00 0.00 C ATOM 172 O6 DG A 6 -1.128 8.583 1.290 1.00 0.00 O ATOM 173 N1 DG A 6 0.700 7.918 0.131 1.00 0.00 N ATOM 174 C2 DG A 6 2.028 7.554 0.034 1.00 0.00 C ATOM 175 N2 DG A 6 2.477 7.154 -1.159 1.00 0.00 N ATOM 176 N3 DG A 6 2.872 7.600 1.071 1.00 0.00 N ATOM 177 C4 DG A 6 2.300 8.069 2.211 1.00 0.00 C ATOM 0 H5' DG A 6 3.786 5.533 5.492 1.00 0.00 H new ATOM 0 H5'' DG A 6 4.365 4.153 4.580 1.00 0.00 H new ATOM 0 H4' DG A 6 6.331 5.432 3.800 1.00 0.00 H new ATOM 0 H3' DG A 6 6.404 6.674 6.068 1.00 0.00 H new ATOM 0 H2' DG A 6 4.161 7.873 5.849 1.00 0.00 H new ATOM 0 H2'' DG A 6 5.226 9.104 5.201 1.00 0.00 H new ATOM 0 H1' DG A 6 4.887 8.479 2.997 1.00 0.00 H new ATOM 0 H8 DG A 6 2.099 8.759 5.344 1.00 0.00 H new ATOM 0 H1 DG A 6 0.133 7.867 -0.715 1.00 0.00 H new ATOM 0 H21 DG A 6 3.452 6.877 -1.270 1.00 0.00 H new ATOM 0 H22 DG A 6 1.844 7.125 -1.959 1.00 0.00 H new ATOM 189 P DC A 7 8.237 7.391 3.493 1.00 0.00 P ATOM 190 OP1 DC A 7 8.373 5.920 3.396 1.00 0.00 O ATOM 191 OP2 DC A 7 9.455 8.218 3.630 1.00 0.00 O ATOM 192 O5' DC A 7 7.426 7.944 2.219 1.00 0.00 O ATOM 193 C5' DC A 7 7.378 7.238 0.997 1.00 0.00 C ATOM 194 C4' DC A 7 6.763 8.129 -0.088 1.00 0.00 C ATOM 195 O4' DC A 7 5.491 8.560 0.379 1.00 0.00 O ATOM 196 C3' DC A 7 7.598 9.392 -0.378 1.00 0.00 C ATOM 197 O3' DC A 7 7.688 9.540 -1.792 1.00 0.00 O ATOM 198 C2' DC A 7 6.731 10.472 0.278 1.00 0.00 C ATOM 199 C1' DC A 7 5.349 9.902 -0.024 1.00 0.00 C ATOM 200 N1 DC A 7 4.169 10.562 0.618 1.00 0.00 N ATOM 201 C2 DC A 7 2.977 10.616 -0.118 1.00 0.00 C ATOM 202 O2 DC A 7 2.919 10.256 -1.292 1.00 0.00 O ATOM 203 N3 DC A 7 1.851 11.078 0.488 1.00 0.00 N ATOM 204 C4 DC A 7 1.871 11.537 1.744 1.00 0.00 C ATOM 205 N4 DC A 7 0.720 11.960 2.278 1.00 0.00 N ATOM 206 C5 DC A 7 3.095 11.582 2.493 1.00 0.00 C ATOM 207 C6 DC A 7 4.207 11.090 1.895 1.00 0.00 C ATOM 0 H5' DC A 7 6.787 6.329 1.113 1.00 0.00 H new ATOM 0 H5'' DC A 7 8.382 6.930 0.703 1.00 0.00 H new ATOM 0 H4' DC A 7 6.711 7.543 -1.006 1.00 0.00 H new ATOM 0 H3' DC A 7 8.623 9.402 -0.008 1.00 0.00 H new ATOM 0 H2' DC A 7 6.920 10.569 1.347 1.00 0.00 H new ATOM 0 H2'' DC A 7 6.884 11.457 -0.163 1.00 0.00 H new ATOM 0 H1' DC A 7 5.098 10.061 -1.073 1.00 0.00 H new ATOM 0 H41 DC A 7 0.702 12.316 3.234 1.00 0.00 H new ATOM 0 H42 DC A 7 -0.139 11.927 1.729 1.00 0.00 H new ATOM 0 H5 DC A 7 3.128 11.991 3.492 1.00 0.00 H new ATOM 0 H6 DC A 7 5.146 11.111 2.429 1.00 0.00 H new ATOM 219 P DG A 8 8.585 10.683 -2.515 1.00 0.00 P ATOM 220 OP1 DG A 8 9.687 10.012 -3.238 1.00 0.00 O ATOM 221 OP2 DG A 8 8.896 11.741 -1.528 1.00 0.00 O ATOM 222 O5' DG A 8 7.569 11.308 -3.612 1.00 0.00 O ATOM 223 C5' DG A 8 6.214 11.549 -3.286 1.00 0.00 C ATOM 224 C4' DG A 8 5.661 12.852 -3.812 1.00 0.00 C ATOM 225 O4' DG A 8 4.383 12.809 -3.230 1.00 0.00 O ATOM 226 C3' DG A 8 6.293 14.118 -3.247 1.00 0.00 C ATOM 227 O3' DG A 8 7.282 14.643 -4.106 1.00 0.00 O ATOM 228 C2' DG A 8 5.075 15.044 -3.171 1.00 0.00 C ATOM 229 C1' DG A 8 3.872 14.099 -3.297 1.00 0.00 C ATOM 230 N9 DG A 8 2.958 14.200 -2.140 1.00 0.00 N ATOM 231 C8 DG A 8 3.271 14.021 -0.817 1.00 0.00 C ATOM 232 N7 DG A 8 2.258 14.142 -0.008 1.00 0.00 N ATOM 233 C5 DG A 8 1.188 14.404 -0.857 1.00 0.00 C ATOM 234 C6 DG A 8 -0.190 14.606 -0.552 1.00 0.00 C ATOM 235 O6 DG A 8 -0.736 14.565 0.549 1.00 0.00 O ATOM 236 N1 DG A 8 -0.950 14.882 -1.685 1.00 0.00 N ATOM 237 C2 DG A 8 -0.449 14.920 -2.974 1.00 0.00 C ATOM 238 N2 DG A 8 -1.320 15.169 -3.958 1.00 0.00 N ATOM 239 N3 DG A 8 0.846 14.711 -3.265 1.00 0.00 N ATOM 240 C4 DG A 8 1.610 14.461 -2.165 1.00 0.00 C ATOM 0 H5' DG A 8 6.108 11.536 -2.201 1.00 0.00 H new ATOM 0 H5'' DG A 8 5.609 10.730 -3.675 1.00 0.00 H new ATOM 0 H4' DG A 8 5.784 12.912 -4.893 1.00 0.00 H new ATOM 0 H3' DG A 8 6.812 13.970 -2.300 1.00 0.00 H new ATOM 0 H2' DG A 8 5.052 15.594 -2.230 1.00 0.00 H new ATOM 0 H2'' DG A 8 5.086 15.783 -3.972 1.00 0.00 H new ATOM 0 HO3' DG A 8 7.662 15.455 -3.710 1.00 0.00 H new ATOM 0 H1' DG A 8 3.337 14.345 -4.214 1.00 0.00 H new ATOM 0 H8 DG A 8 4.271 13.799 -0.476 1.00 0.00 H new ATOM 0 H1 DG A 8 -1.944 15.069 -1.556 1.00 0.00 H new ATOM 0 H21 DG A 8 -0.999 15.207 -4.925 1.00 0.00 H new ATOM 0 H22 DG A 8 -2.305 15.321 -3.741 1.00 0.00 H new TER 253 DG A 8 ATOM 254 O5' DC B 1 -10.193 18.406 -1.204 1.00 0.00 O ATOM 255 C5' DC B 1 -9.879 17.049 -1.429 1.00 0.00 C ATOM 256 C4' DC B 1 -8.850 16.919 -2.558 1.00 0.00 C ATOM 257 O4' DC B 1 -7.654 17.546 -2.119 1.00 0.00 O ATOM 258 C3' DC B 1 -8.530 15.446 -2.849 1.00 0.00 C ATOM 259 O3' DC B 1 -8.705 15.217 -4.234 1.00 0.00 O ATOM 260 C2' DC B 1 -7.076 15.321 -2.407 1.00 0.00 C ATOM 261 C1' DC B 1 -6.548 16.741 -2.480 1.00 0.00 C ATOM 262 N1 DC B 1 -5.465 16.888 -1.472 1.00 0.00 N ATOM 263 C2 DC B 1 -4.164 16.554 -1.851 1.00 0.00 C ATOM 264 O2 DC B 1 -3.891 16.278 -3.017 1.00 0.00 O ATOM 265 N3 DC B 1 -3.192 16.534 -0.894 1.00 0.00 N ATOM 266 C4 DC B 1 -3.474 16.804 0.390 1.00 0.00 C ATOM 267 N4 DC B 1 -2.489 16.733 1.291 1.00 0.00 N ATOM 268 C5 DC B 1 -4.813 17.093 0.813 1.00 0.00 C ATOM 269 C6 DC B 1 -5.767 17.114 -0.148 1.00 0.00 C ATOM 0 H5' DC B 1 -10.783 16.498 -1.687 1.00 0.00 H new ATOM 0 H5'' DC B 1 -9.484 16.604 -0.516 1.00 0.00 H new ATOM 0 H4' DC B 1 -9.251 17.377 -3.462 1.00 0.00 H new ATOM 0 H3' DC B 1 -9.162 14.718 -2.341 1.00 0.00 H new ATOM 0 H2' DC B 1 -6.999 14.918 -1.397 1.00 0.00 H new ATOM 0 H2'' DC B 1 -6.516 14.653 -3.061 1.00 0.00 H new ATOM 0 HO5' DC B 1 -9.417 18.962 -1.426 1.00 0.00 H new ATOM 0 H1' DC B 1 -6.148 17.008 -3.458 1.00 0.00 H new ATOM 0 H41 DC B 1 -2.680 16.934 2.273 1.00 0.00 H new ATOM 0 H42 DC B 1 -1.546 16.478 0.997 1.00 0.00 H new ATOM 0 H5 DC B 1 -5.050 17.285 1.849 1.00 0.00 H new ATOM 0 H6 DC B 1 -6.791 17.313 0.131 1.00 0.00 H new ATOM 282 P DG B 2 -8.553 13.752 -4.893 1.00 0.00 P ATOM 283 OP1 DG B 2 -9.132 13.799 -6.254 1.00 0.00 O ATOM 284 OP2 DG B 2 -9.037 12.743 -3.924 1.00 0.00 O ATOM 285 O5' DG B 2 -6.957 13.590 -5.033 1.00 0.00 O ATOM 286 C5' DG B 2 -6.162 14.597 -5.630 1.00 0.00 C ATOM 287 C4' DG B 2 -4.916 13.998 -6.299 1.00 0.00 C ATOM 288 O4' DG B 2 -3.976 13.748 -5.265 1.00 0.00 O ATOM 289 C3' DG B 2 -5.182 12.671 -7.015 1.00 0.00 C ATOM 290 O3' DG B 2 -4.290 12.581 -8.118 1.00 0.00 O ATOM 291 C2' DG B 2 -4.833 11.679 -5.912 1.00 0.00 C ATOM 292 C1' DG B 2 -3.636 12.375 -5.257 1.00 0.00 C ATOM 293 N9 DG B 2 -3.427 12.043 -3.822 1.00 0.00 N ATOM 294 C8 DG B 2 -4.352 11.974 -2.803 1.00 0.00 C ATOM 295 N7 DG B 2 -3.837 11.752 -1.627 1.00 0.00 N ATOM 296 C5 DG B 2 -2.472 11.670 -1.866 1.00 0.00 C ATOM 297 C6 DG B 2 -1.393 11.446 -0.957 1.00 0.00 C ATOM 298 O6 DG B 2 -1.440 11.318 0.264 1.00 0.00 O ATOM 299 N1 DG B 2 -0.163 11.376 -1.603 1.00 0.00 N ATOM 300 C2 DG B 2 0.022 11.571 -2.957 1.00 0.00 C ATOM 301 N2 DG B 2 1.269 11.454 -3.425 1.00 0.00 N ATOM 302 N3 DG B 2 -0.986 11.841 -3.802 1.00 0.00 N ATOM 303 C4 DG B 2 -2.208 11.860 -3.204 1.00 0.00 C ATOM 0 H5' DG B 2 -5.859 15.321 -4.874 1.00 0.00 H new ATOM 0 H5'' DG B 2 -6.751 15.138 -6.371 1.00 0.00 H new ATOM 0 H4' DG B 2 -4.567 14.704 -7.052 1.00 0.00 H new ATOM 0 H3' DG B 2 -6.184 12.523 -7.419 1.00 0.00 H new ATOM 0 H2' DG B 2 -5.657 11.533 -5.214 1.00 0.00 H new ATOM 0 H2'' DG B 2 -4.573 10.697 -6.308 1.00 0.00 H new ATOM 0 H1' DG B 2 -2.738 12.076 -5.798 1.00 0.00 H new ATOM 0 H8 DG B 2 -5.413 12.094 -2.965 1.00 0.00 H new ATOM 0 H1 DG B 2 0.659 11.166 -1.037 1.00 0.00 H new ATOM 0 H21 DG B 2 1.456 11.589 -4.419 1.00 0.00 H new ATOM 0 H22 DG B 2 2.034 11.230 -2.788 1.00 0.00 H new ATOM 315 P DC B 3 -4.163 11.259 -9.048 1.00 0.00 P ATOM 316 OP1 DC B 3 -3.637 11.675 -10.367 1.00 0.00 O ATOM 317 OP2 DC B 3 -5.437 10.509 -8.972 1.00 0.00 O ATOM 318 O5' DC B 3 -3.022 10.391 -8.301 1.00 0.00 O ATOM 319 C5' DC B 3 -1.675 10.826 -8.273 1.00 0.00 C ATOM 320 C4' DC B 3 -0.774 9.891 -7.456 1.00 0.00 C ATOM 321 O4' DC B 3 -1.166 10.063 -6.114 1.00 0.00 O ATOM 322 C3' DC B 3 -0.905 8.381 -7.740 1.00 0.00 C ATOM 323 O3' DC B 3 0.197 7.875 -8.473 1.00 0.00 O ATOM 324 C2' DC B 3 -0.986 7.779 -6.334 1.00 0.00 C ATOM 325 C1' DC B 3 -0.648 8.955 -5.428 1.00 0.00 C ATOM 326 N1 DC B 3 -1.332 8.790 -4.135 1.00 0.00 N ATOM 327 C2 DC B 3 -0.615 8.334 -3.031 1.00 0.00 C ATOM 328 O2 DC B 3 0.606 8.207 -3.067 1.00 0.00 O ATOM 329 N3 DC B 3 -1.308 8.031 -1.897 1.00 0.00 N ATOM 330 C4 DC B 3 -2.645 8.088 -1.859 1.00 0.00 C ATOM 331 N4 DC B 3 -3.253 7.911 -0.683 1.00 0.00 N ATOM 332 C5 DC B 3 -3.389 8.418 -3.039 1.00 0.00 C ATOM 333 C6 DC B 3 -2.693 8.797 -4.115 1.00 0.00 C ATOM 0 H5' DC B 3 -1.629 11.830 -7.851 1.00 0.00 H new ATOM 0 H5'' DC B 3 -1.296 10.891 -9.293 1.00 0.00 H new ATOM 0 H4' DC B 3 0.252 10.158 -7.711 1.00 0.00 H new ATOM 0 H3' DC B 3 -1.766 8.137 -8.362 1.00 0.00 H new ATOM 0 H2' DC B 3 -1.979 7.382 -6.123 1.00 0.00 H new ATOM 0 H2'' DC B 3 -0.281 6.958 -6.207 1.00 0.00 H new ATOM 0 H1' DC B 3 0.418 9.050 -5.220 1.00 0.00 H new ATOM 0 H41 DC B 3 -4.271 7.949 -0.624 1.00 0.00 H new ATOM 0 H42 DC B 3 -2.700 7.738 0.156 1.00 0.00 H new ATOM 0 H5 DC B 3 -4.467 8.363 -3.058 1.00 0.00 H new ATOM 0 H6 DC B 3 -3.227 9.119 -4.997 1.00 0.00 H new ATOM 345 P DT B 4 0.168 6.409 -9.168 1.00 0.00 P ATOM 346 OP1 DT B 4 1.079 6.456 -10.333 1.00 0.00 O ATOM 347 OP2 DT B 4 -1.245 6.008 -9.367 1.00 0.00 O ATOM 348 O5' DT B 4 0.808 5.392 -8.089 1.00 0.00 O ATOM 349 C5' DT B 4 1.098 4.055 -8.462 1.00 0.00 C ATOM 350 C4' DT B 4 1.643 3.249 -7.277 1.00 0.00 C ATOM 351 O4' DT B 4 0.611 3.139 -6.320 1.00 0.00 O ATOM 352 C3' DT B 4 2.001 1.809 -7.682 1.00 0.00 C ATOM 353 O3' DT B 4 3.410 1.645 -7.665 1.00 0.00 O ATOM 354 C2' DT B 4 1.290 0.950 -6.630 1.00 0.00 C ATOM 355 C1' DT B 4 0.874 1.971 -5.577 1.00 0.00 C ATOM 356 N1 DT B 4 -0.373 1.604 -4.852 1.00 0.00 N ATOM 357 C2 DT B 4 -0.302 1.445 -3.472 1.00 0.00 C ATOM 358 O2 DT B 4 0.756 1.419 -2.847 1.00 0.00 O ATOM 359 N3 DT B 4 -1.513 1.316 -2.812 1.00 0.00 N ATOM 360 C4 DT B 4 -2.772 1.327 -3.386 1.00 0.00 C ATOM 361 O4 DT B 4 -3.770 1.267 -2.672 1.00 0.00 O ATOM 362 C5 DT B 4 -2.758 1.411 -4.835 1.00 0.00 C ATOM 363 C7 DT B 4 -4.069 1.377 -5.595 1.00 0.00 C ATOM 364 C6 DT B 4 -1.584 1.542 -5.505 1.00 0.00 C ATOM 0 H5' DT B 4 1.827 4.052 -9.272 1.00 0.00 H new ATOM 0 H5'' DT B 4 0.195 3.578 -8.844 1.00 0.00 H new ATOM 0 H4' DT B 4 2.532 3.758 -6.904 1.00 0.00 H new ATOM 0 H3' DT B 4 1.690 1.536 -8.690 1.00 0.00 H new ATOM 0 H2' DT B 4 0.429 0.429 -7.049 1.00 0.00 H new ATOM 0 H2'' DT B 4 1.952 0.190 -6.215 1.00 0.00 H new ATOM 0 H1' DT B 4 1.653 2.062 -4.820 1.00 0.00 H new ATOM 0 H3 DT B 4 -1.473 1.201 -1.799 1.00 0.00 H new ATOM 0 H71 DT B 4 -3.970 1.951 -6.516 1.00 0.00 H new ATOM 0 H72 DT B 4 -4.323 0.345 -5.836 1.00 0.00 H new ATOM 0 H73 DT B 4 -4.858 1.811 -4.980 1.00 0.00 H new ATOM 0 H6 DT B 4 -1.601 1.599 -6.583 1.00 0.00 H new ATOM 377 P DA B 5 4.128 0.268 -8.129 1.00 0.00 P ATOM 378 OP1 DA B 5 5.472 0.603 -8.647 1.00 0.00 O ATOM 379 OP2 DA B 5 3.183 -0.488 -8.980 1.00 0.00 O ATOM 380 O5' DA B 5 4.311 -0.547 -6.748 1.00 0.00 O ATOM 381 C5' DA B 5 5.261 -0.152 -5.780 1.00 0.00 C ATOM 382 C4' DA B 5 5.254 -0.944 -4.483 1.00 0.00 C ATOM 383 O4' DA B 5 3.936 -0.847 -3.959 1.00 0.00 O ATOM 384 C3' DA B 5 5.569 -2.398 -4.809 1.00 0.00 C ATOM 385 O3' DA B 5 6.155 -3.095 -3.724 1.00 0.00 O ATOM 386 C2' DA B 5 4.154 -2.888 -4.998 1.00 0.00 C ATOM 387 C1' DA B 5 3.406 -2.150 -3.894 1.00 0.00 C ATOM 388 N9 DA B 5 1.937 -2.083 -4.086 1.00 0.00 N ATOM 389 C8 DA B 5 1.168 -2.281 -5.210 1.00 0.00 C ATOM 390 N7 DA B 5 -0.119 -2.225 -4.997 1.00 0.00 N ATOM 391 C5 DA B 5 -0.216 -1.967 -3.636 1.00 0.00 C ATOM 392 C6 DA B 5 -1.306 -1.817 -2.751 1.00 0.00 C ATOM 393 N6 DA B 5 -2.589 -1.909 -3.122 1.00 0.00 N ATOM 394 N1 DA B 5 -1.042 -1.557 -1.460 1.00 0.00 N ATOM 395 C2 DA B 5 0.222 -1.463 -1.062 1.00 0.00 C ATOM 396 N3 DA B 5 1.329 -1.597 -1.779 1.00 0.00 N ATOM 397 C4 DA B 5 1.036 -1.854 -3.080 1.00 0.00 C ATOM 0 H5' DA B 5 5.094 0.899 -5.543 1.00 0.00 H new ATOM 0 H5'' DA B 5 6.254 -0.225 -6.223 1.00 0.00 H new ATOM 0 H4' DA B 5 5.987 -0.570 -3.768 1.00 0.00 H new ATOM 0 H3' DA B 5 6.272 -2.531 -5.631 1.00 0.00 H new ATOM 0 H2' DA B 5 3.767 -2.642 -5.987 1.00 0.00 H new ATOM 0 H2'' DA B 5 4.080 -3.970 -4.887 1.00 0.00 H new ATOM 0 H1' DA B 5 3.537 -2.664 -2.942 1.00 0.00 H new ATOM 0 H8 DA B 5 1.593 -2.467 -6.185 1.00 0.00 H new ATOM 0 H61 DA B 5 -3.330 -1.790 -2.431 1.00 0.00 H new ATOM 0 H62 DA B 5 -2.826 -2.098 -4.096 1.00 0.00 H new ATOM 0 H2 DA B 5 0.367 -1.249 -0.014 1.00 0.00 H new ATOM 409 P DG B 6 7.685 -2.871 -3.223 1.00 0.00 P ATOM 410 OP1 DG B 6 7.737 -1.628 -2.420 1.00 0.00 O ATOM 411 OP2 DG B 6 8.590 -3.045 -4.380 1.00 0.00 O ATOM 412 O5' DG B 6 7.885 -4.126 -2.216 1.00 0.00 O ATOM 413 C5' DG B 6 6.774 -4.579 -1.472 1.00 0.00 C ATOM 414 C4' DG B 6 6.995 -5.636 -0.382 1.00 0.00 C ATOM 415 O4' DG B 6 5.707 -6.176 -0.161 1.00 0.00 O ATOM 416 C3' DG B 6 7.863 -6.785 -0.891 1.00 0.00 C ATOM 417 O3' DG B 6 8.349 -7.684 0.091 1.00 0.00 O ATOM 418 C2' DG B 6 6.834 -7.596 -1.654 1.00 0.00 C ATOM 419 C1' DG B 6 5.690 -7.502 -0.644 1.00 0.00 C ATOM 420 N9 DG B 6 4.347 -7.815 -1.179 1.00 0.00 N ATOM 421 C8 DG B 6 3.938 -8.103 -2.460 1.00 0.00 C ATOM 422 N7 DG B 6 2.659 -8.319 -2.578 1.00 0.00 N ATOM 423 C5 DG B 6 2.169 -8.121 -1.294 1.00 0.00 C ATOM 424 C6 DG B 6 0.824 -8.074 -0.828 1.00 0.00 C ATOM 425 O6 DG B 6 -0.205 -8.273 -1.468 1.00 0.00 O ATOM 426 N1 DG B 6 0.749 -7.752 0.524 1.00 0.00 N ATOM 427 C2 DG B 6 1.834 -7.458 1.327 1.00 0.00 C ATOM 428 N2 DG B 6 1.594 -7.157 2.605 1.00 0.00 N ATOM 429 N3 DG B 6 3.098 -7.466 0.880 1.00 0.00 N ATOM 430 C4 DG B 6 3.195 -7.805 -0.433 1.00 0.00 C ATOM 0 H5' DG B 6 6.046 -4.980 -2.177 1.00 0.00 H new ATOM 0 H5'' DG B 6 6.316 -3.710 -1.000 1.00 0.00 H new ATOM 0 H4' DG B 6 7.475 -5.197 0.493 1.00 0.00 H new ATOM 0 H3' DG B 6 8.739 -6.381 -1.398 1.00 0.00 H new ATOM 0 H2' DG B 6 6.583 -7.161 -2.621 1.00 0.00 H new ATOM 0 H2'' DG B 6 7.154 -8.621 -1.839 1.00 0.00 H new ATOM 0 H1' DG B 6 5.857 -8.256 0.125 1.00 0.00 H new ATOM 0 H8 DG B 6 4.619 -8.146 -3.297 1.00 0.00 H new ATOM 0 H1 DG B 6 -0.176 -7.732 0.954 1.00 0.00 H new ATOM 0 H21 DG B 6 2.368 -6.934 3.231 1.00 0.00 H new ATOM 0 H22 DG B 6 0.636 -7.150 2.956 1.00 0.00 H new ATOM 442 P DC B 7 9.375 -7.324 1.279 1.00 0.00 P ATOM 443 OP1 DC B 7 9.378 -5.867 1.544 1.00 0.00 O ATOM 444 OP2 DC B 7 10.646 -8.037 1.026 1.00 0.00 O ATOM 445 O5' DC B 7 8.589 -8.076 2.472 1.00 0.00 O ATOM 446 C5' DC B 7 7.584 -7.419 3.220 1.00 0.00 C ATOM 447 C4' DC B 7 6.470 -8.357 3.700 1.00 0.00 C ATOM 448 O4' DC B 7 5.578 -8.616 2.617 1.00 0.00 O ATOM 449 C3' DC B 7 6.972 -9.719 4.217 1.00 0.00 C ATOM 450 O3' DC B 7 6.360 -9.948 5.481 1.00 0.00 O ATOM 451 C2' DC B 7 6.440 -10.636 3.109 1.00 0.00 C ATOM 452 C1' DC B 7 5.123 -9.939 2.795 1.00 0.00 C ATOM 453 N1 DC B 7 4.336 -10.456 1.626 1.00 0.00 N ATOM 454 C2 DC B 7 2.936 -10.493 1.741 1.00 0.00 C ATOM 455 O2 DC B 7 2.361 -10.209 2.790 1.00 0.00 O ATOM 456 N3 DC B 7 2.194 -10.854 0.656 1.00 0.00 N ATOM 457 C4 DC B 7 2.776 -11.229 -0.490 1.00 0.00 C ATOM 458 N4 DC B 7 1.996 -11.558 -1.525 1.00 0.00 N ATOM 459 C5 DC B 7 4.204 -11.298 -0.606 1.00 0.00 C ATOM 460 C6 DC B 7 4.936 -10.908 0.466 1.00 0.00 C ATOM 0 H5' DC B 7 7.146 -6.629 2.610 1.00 0.00 H new ATOM 0 H5'' DC B 7 8.041 -6.938 4.085 1.00 0.00 H new ATOM 0 H4' DC B 7 5.987 -7.844 4.532 1.00 0.00 H new ATOM 0 H3' DC B 7 8.043 -9.840 4.382 1.00 0.00 H new ATOM 0 H2' DC B 7 7.106 -10.676 2.247 1.00 0.00 H new ATOM 0 H2'' DC B 7 6.297 -11.661 3.450 1.00 0.00 H new ATOM 0 H1' DC B 7 4.380 -10.091 3.578 1.00 0.00 H new ATOM 0 H41 DC B 7 2.416 -11.847 -2.409 1.00 0.00 H new ATOM 0 H42 DC B 7 0.981 -11.520 -1.431 1.00 0.00 H new ATOM 0 H5 DC B 7 4.677 -11.647 -1.512 1.00 0.00 H new ATOM 0 H6 DC B 7 6.014 -10.952 0.412 1.00 0.00 H new ATOM 472 P DG B 8 6.707 -11.223 6.420 1.00 0.00 P ATOM 473 OP1 DG B 8 7.392 -10.728 7.634 1.00 0.00 O ATOM 474 OP2 DG B 8 7.347 -12.269 5.591 1.00 0.00 O ATOM 475 O5' DG B 8 5.236 -11.751 6.846 1.00 0.00 O ATOM 476 C5' DG B 8 4.201 -11.844 5.888 1.00 0.00 C ATOM 477 C4' DG B 8 3.401 -13.121 5.960 1.00 0.00 C ATOM 478 O4' DG B 8 2.575 -12.939 4.841 1.00 0.00 O ATOM 479 C3' DG B 8 4.169 -14.403 5.666 1.00 0.00 C ATOM 480 O3' DG B 8 4.586 -15.052 6.848 1.00 0.00 O ATOM 481 C2' DG B 8 3.101 -15.218 4.932 1.00 0.00 C ATOM 482 C1' DG B 8 2.035 -14.183 4.545 1.00 0.00 C ATOM 483 N9 DG B 8 1.797 -14.153 3.088 1.00 0.00 N ATOM 484 C8 DG B 8 2.724 -13.942 2.099 1.00 0.00 C ATOM 485 N7 DG B 8 2.236 -13.987 0.893 1.00 0.00 N ATOM 486 C5 DG B 8 0.881 -14.225 1.094 1.00 0.00 C ATOM 487 C6 DG B 8 -0.171 -14.370 0.143 1.00 0.00 C ATOM 488 O6 DG B 8 -0.105 -14.273 -1.079 1.00 0.00 O ATOM 489 N1 DG B 8 -1.394 -14.657 0.744 1.00 0.00 N ATOM 490 C2 DG B 8 -1.593 -14.751 2.110 1.00 0.00 C ATOM 491 N2 DG B 8 -2.835 -15.017 2.527 1.00 0.00 N ATOM 492 N3 DG B 8 -0.607 -14.595 3.009 1.00 0.00 N ATOM 493 C4 DG B 8 0.603 -14.340 2.436 1.00 0.00 C ATOM 0 H5' DG B 8 4.635 -11.757 4.892 1.00 0.00 H new ATOM 0 H5'' DG B 8 3.526 -10.998 6.017 1.00 0.00 H new ATOM 0 H4' DG B 8 2.974 -13.250 6.955 1.00 0.00 H new ATOM 0 H3' DG B 8 5.091 -14.250 5.105 1.00 0.00 H new ATOM 0 H2' DG B 8 3.513 -15.713 4.053 1.00 0.00 H new ATOM 0 H2'' DG B 8 2.686 -15.997 5.571 1.00 0.00 H new ATOM 0 HO3' DG B 8 5.073 -15.870 6.617 1.00 0.00 H new ATOM 0 H1' DG B 8 1.110 -14.426 5.068 1.00 0.00 H new ATOM 0 H8 DG B 8 3.768 -13.755 2.303 1.00 0.00 H new ATOM 0 H1 DG B 8 -2.198 -14.808 0.135 1.00 0.00 H new ATOM 0 H21 DG B 8 -3.032 -15.096 3.525 1.00 0.00 H new ATOM 0 H22 DG B 8 -3.586 -15.141 1.847 1.00 0.00 H new TER 506 DG B 8 HETATM 507 C1 TOT A 9 -5.646 -4.715 3.704 1.00 0.00 C HETATM 508 C2 TOT A 9 -7.020 -4.980 3.650 1.00 0.00 C HETATM 509 C3 TOT A 9 -7.617 -5.265 2.415 1.00 0.00 C HETATM 510 C4 TOT A 9 -6.848 -5.236 1.240 1.00 0.00 C HETATM 511 N5 TOT A 9 -4.577 -4.898 0.207 1.00 0.00 N HETATM 512 C6 TOT A 9 -4.978 -4.908 -1.223 1.00 0.00 C HETATM 513 C7 TOT A 9 -3.309 -4.792 0.687 1.00 0.00 C HETATM 514 C8 TOT A 9 -2.152 -4.742 -0.217 1.00 0.00 C HETATM 515 S9 TOT A 9 -3.186 -4.726 2.330 1.00 0.00 S HETATM 516 C10 TOT A 9 -4.862 -4.790 2.532 1.00 0.00 C HETATM 517 C11 TOT A 9 -5.454 -4.997 1.281 1.00 0.00 C HETATM 518 C12 TOT A 9 1.596 -4.634 -0.718 1.00 0.00 C HETATM 519 C13 TOT A 9 2.565 -5.047 -1.645 1.00 0.00 C HETATM 520 C14 TOT A 9 2.220 -5.285 -2.977 1.00 0.00 C HETATM 521 C15 TOT A 9 0.878 -5.249 -3.354 1.00 0.00 C HETATM 522 C16 TOT A 9 -0.124 -5.089 -2.377 1.00 0.00 C HETATM 523 C17 TOT A 9 0.214 -4.748 -1.039 1.00 0.00 C HETATM 524 C18 TOT A 9 -0.761 -4.503 -0.019 1.00 0.00 C HETATM 525 C19 TOT A 9 -0.297 -3.992 1.213 1.00 0.00 C HETATM 526 C20 TOT A 9 1.059 -3.750 1.432 1.00 0.00 C HETATM 527 N21 TOT A 9 1.996 -4.100 0.503 1.00 0.00 N HETATM 528 C22 TOT A 9 3.399 -3.831 0.899 1.00 0.00 C HETATM 529 C23 TOT A 9 3.778 -4.060 2.374 1.00 0.00 C HETATM 530 C24 TOT A 9 5.306 -4.060 2.544 1.00 0.00 C HETATM 531 N25 TOT A 9 5.815 -3.420 3.794 1.00 0.00 N HETATM 532 C26 TOT A 9 5.483 -1.964 3.898 1.00 0.00 C HETATM 533 C27 TOT A 9 5.846 -1.133 2.654 1.00 0.00 C HETATM 534 C28 TOT A 9 7.292 -3.592 3.822 1.00 0.00 C HETATM 535 C29 TOT A 9 5.257 -4.120 4.980 1.00 0.00 C HETATM 536 C31 TOT A 9 -2.471 4.693 -6.103 1.00 0.00 C HETATM 537 C32 TOT A 9 -3.629 4.950 -6.847 1.00 0.00 C HETATM 538 C33 TOT A 9 -4.829 5.221 -6.179 1.00 0.00 C HETATM 539 C34 TOT A 9 -4.870 5.195 -4.777 1.00 0.00 C HETATM 540 N35 TOT A 9 -3.600 4.879 -2.628 1.00 0.00 N HETATM 541 C36 TOT A 9 -4.751 4.868 -1.690 1.00 0.00 C HETATM 542 C37 TOT A 9 -2.285 4.802 -2.286 1.00 0.00 C HETATM 543 C38 TOT A 9 -1.876 4.800 -0.874 1.00 0.00 C HETATM 544 S39 TOT A 9 -1.237 4.717 -3.557 1.00 0.00 S HETATM 545 C40 TOT A 9 -2.495 4.774 -4.692 1.00 0.00 C HETATM 546 C41 TOT A 9 -3.702 4.969 -4.009 1.00 0.00 C HETATM 547 C42 TOT A 9 0.780 4.917 1.810 1.00 0.00 C HETATM 548 C43 TOT A 9 0.977 5.434 3.101 1.00 0.00 C HETATM 549 C44 TOT A 9 -0.104 5.766 3.911 1.00 0.00 C HETATM 550 C45 TOT A 9 -1.399 5.621 3.409 1.00 0.00 C HETATM 551 C46 TOT A 9 -1.600 5.320 2.046 1.00 0.00 C HETATM 552 C47 TOT A 9 -0.503 4.979 1.205 1.00 0.00 C HETATM 553 C48 TOT A 9 -0.627 4.694 -0.193 1.00 0.00 C HETATM 554 C49 TOT A 9 0.539 4.293 -0.885 1.00 0.00 C HETATM 555 C50 TOT A 9 1.752 4.109 -0.211 1.00 0.00 C HETATM 556 N51 TOT A 9 1.853 4.361 1.133 1.00 0.00 N HETATM 557 C52 TOT A 9 3.150 4.026 1.769 1.00 0.00 C HETATM 558 C53 TOT A 9 3.728 2.625 1.474 1.00 0.00 C HETATM 559 C54 TOT A 9 5.217 2.577 1.884 1.00 0.00 C HETATM 560 N55 TOT A 9 5.885 1.250 1.745 1.00 0.00 N HETATM 561 C56 TOT A 9 5.428 0.336 2.837 1.00 0.00 C HETATM 562 C58 TOT A 9 7.347 1.491 1.876 1.00 0.00 C HETATM 563 C59 TOT A 9 5.626 0.676 0.399 1.00 0.00 C HETATM 0 H593 TOT A 9 4.553 0.549 0.258 1.00 0.00 H new HETATM 0 H592 TOT A 9 6.015 1.350 -0.365 1.00 0.00 H new HETATM 0 H591 TOT A 9 6.121 -0.292 0.315 1.00 0.00 H new HETATM 0 H583 TOT A 9 7.675 2.174 1.092 1.00 0.00 H new HETATM 0 H582 TOT A 9 7.557 1.930 2.851 1.00 0.00 H new HETATM 0 H581 TOT A 9 7.882 0.546 1.781 1.00 0.00 H new HETATM 0 H562 TOT A 9 4.341 0.386 2.905 1.00 0.00 H new HETATM 0 H561 TOT A 9 5.823 0.698 3.786 1.00 0.00 H new HETATM 0 H542 TOT A 9 5.764 3.303 1.282 1.00 0.00 H new HETATM 0 H541 TOT A 9 5.299 2.897 2.923 1.00 0.00 H new HETATM 0 H532 TOT A 9 3.166 1.867 2.020 1.00 0.00 H new HETATM 0 H531 TOT A 9 3.626 2.395 0.413 1.00 0.00 H new HETATM 0 H522 TOT A 9 3.884 4.769 1.456 1.00 0.00 H new HETATM 0 H521 TOT A 9 3.035 4.126 2.848 1.00 0.00 H new HETATM 0 H363 TOT A 9 -4.747 3.939 -1.119 1.00 0.00 H new HETATM 0 H362 TOT A 9 -4.672 5.714 -1.007 1.00 0.00 H new HETATM 0 H361 TOT A 9 -5.681 4.943 -2.254 1.00 0.00 H new HETATM 0 H293 TOT A 9 4.169 -4.058 4.961 1.00 0.00 H new HETATM 0 H292 TOT A 9 5.561 -5.167 4.961 1.00 0.00 H new HETATM 0 H291 TOT A 9 5.631 -3.650 5.889 1.00 0.00 H new HETATM 0 H283 TOT A 9 7.535 -4.655 3.815 1.00 0.00 H new HETATM 0 H282 TOT A 9 7.731 -3.114 2.946 1.00 0.00 H new HETATM 0 H281 TOT A 9 7.695 -3.134 4.725 1.00 0.00 H new HETATM 0 H272 TOT A 9 6.919 -1.190 2.473 1.00 0.00 H new HETATM 0 H271 TOT A 9 5.352 -1.550 1.776 1.00 0.00 H new HETATM 0 H262 TOT A 9 4.415 -1.861 4.088 1.00 0.00 H new HETATM 0 H261 TOT A 9 6.002 -1.547 4.761 1.00 0.00 H new HETATM 0 H242 TOT A 9 5.657 -5.092 2.516 1.00 0.00 H new HETATM 0 H241 TOT A 9 5.749 -3.549 1.689 1.00 0.00 H new HETATM 0 H232 TOT A 9 3.337 -3.279 2.994 1.00 0.00 H new HETATM 0 H231 TOT A 9 3.368 -5.010 2.718 1.00 0.00 H new HETATM 0 H222 TOT A 9 4.048 -4.455 0.284 1.00 0.00 H new HETATM 0 H221 TOT A 9 3.626 -2.794 0.651 1.00 0.00 H new HETATM 0 H8 TOT A 9 -2.412 -4.927 -1.259 1.00 0.00 H new HETATM 0 H63 TOT A 9 -4.664 -3.977 -1.695 1.00 0.00 H new HETATM 0 H62 TOT A 9 -4.504 -5.749 -1.728 1.00 0.00 H new HETATM 0 H61 TOT A 9 -6.061 -5.005 -1.296 1.00 0.00 H new HETATM 0 H50 TOT A 9 2.626 3.761 -0.761 1.00 0.00 H new HETATM 0 H49 TOT A 9 0.493 4.124 -1.961 1.00 0.00 H new HETATM 0 H46 TOT A 9 -2.608 5.349 1.631 1.00 0.00 H new HETATM 0 H45 TOT A 9 -2.256 5.741 4.072 1.00 0.00 H new HETATM 0 H44 TOT A 9 0.058 6.134 4.924 1.00 0.00 H new HETATM 0 H43 TOT A 9 1.991 5.577 3.473 1.00 0.00 H new HETATM 0 H4 TOT A 9 -7.334 -5.401 0.278 1.00 0.00 H new HETATM 0 H38 TOT A 9 -2.720 4.903 -0.192 1.00 0.00 H new HETATM 0 H34 TOT A 9 -5.821 5.352 -4.268 1.00 0.00 H new HETATM 0 H33 TOT A 9 -5.730 5.452 -6.747 1.00 0.00 H new HETATM 0 H32 TOT A 9 -3.596 4.939 -7.936 1.00 0.00 H new HETATM 0 H31 TOT A 9 -1.546 4.429 -6.615 1.00 0.00 H new HETATM 0 H3 TOT A 9 -8.678 -5.509 2.366 1.00 0.00 H new HETATM 0 H20 TOT A 9 1.376 -3.274 2.360 1.00 0.00 H new HETATM 0 H2 TOT A 9 -7.619 -4.965 4.560 1.00 0.00 H new HETATM 0 H19 TOT A 9 -1.012 -3.783 2.008 1.00 0.00 H new HETATM 0 H16 TOT A 9 -1.170 -5.228 -2.650 1.00 0.00 H new HETATM 0 H15 TOT A 9 0.604 -5.345 -4.405 1.00 0.00 H new HETATM 0 H14 TOT A 9 2.993 -5.497 -3.716 1.00 0.00 H new HETATM 0 H13 TOT A 9 3.597 -5.183 -1.322 1.00 0.00 H new HETATM 0 H1 TOT A 9 -5.180 -4.450 4.653 1.00 0.00 H new