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 -35:sc= 0.00317 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 -29:sc= 0.00281 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 -10.556 -16.419 -4.101 1.00 0.00 O ATOM 2 C5' DC A 1 -10.178 -15.109 -3.734 1.00 0.00 C ATOM 3 C4' DC A 1 -9.753 -15.068 -2.262 1.00 0.00 C ATOM 4 O4' DC A 1 -8.595 -15.878 -2.130 1.00 0.00 O ATOM 5 C3' DC A 1 -9.381 -13.641 -1.833 1.00 0.00 C ATOM 6 O3' DC A 1 -10.118 -13.317 -0.670 1.00 0.00 O ATOM 7 C2' DC A 1 -7.883 -13.745 -1.573 1.00 0.00 C ATOM 8 C1' DC A 1 -7.662 -15.219 -1.295 1.00 0.00 C ATOM 9 N1 DC A 1 -6.276 -15.563 -1.708 1.00 0.00 N ATOM 10 C2 DC A 1 -5.250 -15.375 -0.779 1.00 0.00 C ATOM 11 O2 DC A 1 -5.495 -15.093 0.393 1.00 0.00 O ATOM 12 N3 DC A 1 -3.960 -15.507 -1.199 1.00 0.00 N ATOM 13 C4 DC A 1 -3.669 -15.787 -2.478 1.00 0.00 C ATOM 14 N4 DC A 1 -2.384 -15.853 -2.842 1.00 0.00 N ATOM 15 C5 DC A 1 -4.704 -15.935 -3.462 1.00 0.00 C ATOM 16 C6 DC A 1 -5.981 -15.805 -3.030 1.00 0.00 C ATOM 0 H5' DC A 1 -11.010 -14.424 -3.898 1.00 0.00 H new ATOM 0 H5'' DC A 1 -9.357 -14.770 -4.366 1.00 0.00 H new ATOM 0 H4' DC A 1 -10.577 -15.418 -1.641 1.00 0.00 H new ATOM 0 H3' DC A 1 -9.605 -12.859 -2.559 1.00 0.00 H new ATOM 0 H2' DC A 1 -7.304 -13.410 -2.433 1.00 0.00 H new ATOM 0 H2'' DC A 1 -7.581 -13.129 -0.726 1.00 0.00 H new ATOM 0 HO5' DC A 1 -9.997 -17.067 -3.624 1.00 0.00 H new ATOM 0 H1' DC A 1 -7.789 -15.493 -0.248 1.00 0.00 H new ATOM 0 H41 DC A 1 -2.138 -16.064 -3.809 1.00 0.00 H new ATOM 0 H42 DC A 1 -1.650 -15.692 -2.153 1.00 0.00 H new ATOM 0 H5 DC A 1 -4.475 -16.140 -4.497 1.00 0.00 H new ATOM 0 H6 DC A 1 -6.789 -15.894 -3.742 1.00 0.00 H new ATOM 29 P DG A 2 -10.055 -11.855 0.012 1.00 0.00 P ATOM 30 OP1 DG A 2 -11.180 -11.750 0.967 1.00 0.00 O ATOM 31 OP2 DG A 2 -9.898 -10.838 -1.051 1.00 0.00 O ATOM 32 O5' DG A 2 -8.686 -11.915 0.858 1.00 0.00 O ATOM 33 C5' DG A 2 -8.404 -12.993 1.731 1.00 0.00 C ATOM 34 C4' DG A 2 -7.520 -12.542 2.904 1.00 0.00 C ATOM 35 O4' DG A 2 -6.191 -12.474 2.412 1.00 0.00 O ATOM 36 C3' DG A 2 -7.888 -11.157 3.446 1.00 0.00 C ATOM 37 O3' DG A 2 -7.605 -11.136 4.837 1.00 0.00 O ATOM 38 C2' DG A 2 -6.931 -10.277 2.652 1.00 0.00 C ATOM 39 C1' DG A 2 -5.685 -11.165 2.591 1.00 0.00 C ATOM 40 N9 DG A 2 -4.813 -10.926 1.410 1.00 0.00 N ATOM 41 C8 DG A 2 -5.168 -10.773 0.087 1.00 0.00 C ATOM 42 N7 DG A 2 -4.160 -10.629 -0.725 1.00 0.00 N ATOM 43 C5 DG A 2 -3.048 -10.698 0.103 1.00 0.00 C ATOM 44 C6 DG A 2 -1.662 -10.586 -0.218 1.00 0.00 C ATOM 45 O6 DG A 2 -1.150 -10.433 -1.324 1.00 0.00 O ATOM 46 N1 DG A 2 -0.847 -10.670 0.906 1.00 0.00 N ATOM 47 C2 DG A 2 -1.309 -10.878 2.191 1.00 0.00 C ATOM 48 N2 DG A 2 -0.396 -10.900 3.168 1.00 0.00 N ATOM 49 N3 DG A 2 -2.612 -11.016 2.489 1.00 0.00 N ATOM 50 C4 DG A 2 -3.433 -10.903 1.408 1.00 0.00 C ATOM 0 H5' DG A 2 -7.903 -13.789 1.180 1.00 0.00 H new ATOM 0 H5'' DG A 2 -9.336 -13.408 2.114 1.00 0.00 H new ATOM 0 H4' DG A 2 -7.651 -13.252 3.720 1.00 0.00 H new ATOM 0 H3' DG A 2 -8.930 -10.853 3.344 1.00 0.00 H new ATOM 0 H2' DG A 2 -7.317 -10.042 1.660 1.00 0.00 H new ATOM 0 H2'' DG A 2 -6.735 -9.328 3.151 1.00 0.00 H new ATOM 0 H1' DG A 2 -5.091 -10.977 3.485 1.00 0.00 H new ATOM 0 H8 DG A 2 -6.195 -10.773 -0.248 1.00 0.00 H new ATOM 0 H1 DG A 2 0.159 -10.571 0.772 1.00 0.00 H new ATOM 0 H21 DG A 2 -0.686 -11.050 4.134 1.00 0.00 H new ATOM 0 H22 DG A 2 0.591 -10.767 2.947 1.00 0.00 H new ATOM 62 P DC A 3 -7.737 -9.800 5.743 1.00 0.00 P ATOM 63 OP1 DC A 3 -7.952 -10.221 7.145 1.00 0.00 O ATOM 64 OP2 DC A 3 -8.705 -8.885 5.097 1.00 0.00 O ATOM 65 O5' DC A 3 -6.265 -9.140 5.632 1.00 0.00 O ATOM 66 C5' DC A 3 -5.141 -9.766 6.222 1.00 0.00 C ATOM 67 C4' DC A 3 -3.842 -8.980 5.991 1.00 0.00 C ATOM 68 O4' DC A 3 -3.501 -9.170 4.638 1.00 0.00 O ATOM 69 C3' DC A 3 -3.912 -7.455 6.209 1.00 0.00 C ATOM 70 O3' DC A 3 -3.234 -7.082 7.395 1.00 0.00 O ATOM 71 C2' DC A 3 -3.218 -6.907 4.961 1.00 0.00 C ATOM 72 C1' DC A 3 -2.594 -8.144 4.329 1.00 0.00 C ATOM 73 N1 DC A 3 -2.532 -7.958 2.870 1.00 0.00 N ATOM 74 C2 DC A 3 -1.329 -7.586 2.273 1.00 0.00 C ATOM 75 O2 DC A 3 -0.279 -7.551 2.910 1.00 0.00 O ATOM 76 N3 DC A 3 -1.344 -7.258 0.950 1.00 0.00 N ATOM 77 C4 DC A 3 -2.489 -7.215 0.256 1.00 0.00 C ATOM 78 N4 DC A 3 -2.430 -7.021 -1.064 1.00 0.00 N ATOM 79 C5 DC A 3 -3.741 -7.454 0.908 1.00 0.00 C ATOM 80 C6 DC A 3 -3.703 -7.859 2.181 1.00 0.00 C ATOM 0 H5' DC A 3 -5.032 -10.770 5.813 1.00 0.00 H new ATOM 0 H5'' DC A 3 -5.310 -9.875 7.293 1.00 0.00 H new ATOM 0 H4' DC A 3 -3.130 -9.356 6.725 1.00 0.00 H new ATOM 0 H3' DC A 3 -4.926 -7.074 6.333 1.00 0.00 H new ATOM 0 H2' DC A 3 -3.926 -6.426 4.287 1.00 0.00 H new ATOM 0 H2'' DC A 3 -2.464 -6.162 5.215 1.00 0.00 H new ATOM 0 H1' DC A 3 -1.584 -8.351 4.684 1.00 0.00 H new ATOM 0 H41 DC A 3 -3.289 -6.985 -1.613 1.00 0.00 H new ATOM 0 H42 DC A 3 -1.526 -6.909 -1.523 1.00 0.00 H new ATOM 0 H5 DC A 3 -4.679 -7.313 0.392 1.00 0.00 H new ATOM 0 H6 DC A 3 -4.627 -8.115 2.678 1.00 0.00 H new ATOM 92 P DT A 4 -3.621 -5.748 8.227 1.00 0.00 P ATOM 93 OP1 DT A 4 -2.905 -5.813 9.520 1.00 0.00 O ATOM 94 OP2 DT A 4 -5.094 -5.606 8.222 1.00 0.00 O ATOM 95 O5' DT A 4 -3.003 -4.508 7.397 1.00 0.00 O ATOM 96 C5' DT A 4 -3.320 -3.177 7.769 1.00 0.00 C ATOM 97 C4' DT A 4 -2.376 -2.171 7.105 1.00 0.00 C ATOM 98 O4' DT A 4 -2.624 -2.176 5.718 1.00 0.00 O ATOM 99 C3' DT A 4 -2.645 -0.731 7.567 1.00 0.00 C ATOM 100 O3' DT A 4 -1.655 -0.343 8.505 1.00 0.00 O ATOM 101 C2' DT A 4 -2.603 0.081 6.266 1.00 0.00 C ATOM 102 C1' DT A 4 -2.153 -0.943 5.229 1.00 0.00 C ATOM 103 N1 DT A 4 -2.748 -0.756 3.880 1.00 0.00 N ATOM 104 C2 DT A 4 -1.890 -0.739 2.784 1.00 0.00 C ATOM 105 O2 DT A 4 -0.665 -0.751 2.882 1.00 0.00 O ATOM 106 N3 DT A 4 -2.492 -0.708 1.538 1.00 0.00 N ATOM 107 C4 DT A 4 -3.853 -0.696 1.280 1.00 0.00 C ATOM 108 O4 DT A 4 -4.257 -0.687 0.120 1.00 0.00 O ATOM 109 C5 DT A 4 -4.681 -0.696 2.471 1.00 0.00 C ATOM 110 C7 DT A 4 -6.191 -0.646 2.336 1.00 0.00 C ATOM 111 C6 DT A 4 -4.114 -0.728 3.704 1.00 0.00 C ATOM 0 H5' DT A 4 -3.258 -3.076 8.853 1.00 0.00 H new ATOM 0 H5'' DT A 4 -4.349 -2.954 7.486 1.00 0.00 H new ATOM 0 H4' DT A 4 -1.359 -2.462 7.368 1.00 0.00 H new ATOM 0 H3' DT A 4 -3.596 -0.589 8.081 1.00 0.00 H new ATOM 0 H2' DT A 4 -3.579 0.499 6.021 1.00 0.00 H new ATOM 0 H2'' DT A 4 -1.906 0.916 6.335 1.00 0.00 H new ATOM 0 H1' DT A 4 -1.073 -0.860 5.104 1.00 0.00 H new ATOM 0 H3 DT A 4 -1.871 -0.692 0.729 1.00 0.00 H new ATOM 0 H71 DT A 4 -6.649 -1.164 3.179 1.00 0.00 H new ATOM 0 H72 DT A 4 -6.521 0.393 2.326 1.00 0.00 H new ATOM 0 H73 DT A 4 -6.489 -1.131 1.406 1.00 0.00 H new ATOM 0 H6 DT A 4 -4.754 -0.732 4.574 1.00 0.00 H new ATOM 124 P DA A 5 -1.617 1.131 9.169 1.00 0.00 P ATOM 125 OP1 DA A 5 -0.945 1.026 10.483 1.00 0.00 O ATOM 126 OP2 DA A 5 -2.971 1.723 9.082 1.00 0.00 O ATOM 127 O5' DA A 5 -0.649 1.950 8.171 1.00 0.00 O ATOM 128 C5' DA A 5 0.722 1.626 8.048 1.00 0.00 C ATOM 129 C4' DA A 5 1.511 2.465 7.058 1.00 0.00 C ATOM 130 O4' DA A 5 0.928 2.268 5.775 1.00 0.00 O ATOM 131 C3' DA A 5 1.354 3.912 7.491 1.00 0.00 C ATOM 132 O3' DA A 5 2.447 4.714 7.113 1.00 0.00 O ATOM 133 C2' DA A 5 0.176 4.274 6.623 1.00 0.00 C ATOM 134 C1' DA A 5 0.388 3.493 5.324 1.00 0.00 C ATOM 135 N9 DA A 5 -0.878 3.185 4.596 1.00 0.00 N ATOM 136 C8 DA A 5 -2.199 3.314 4.972 1.00 0.00 C ATOM 137 N7 DA A 5 -3.061 3.089 4.018 1.00 0.00 N ATOM 138 C5 DA A 5 -2.265 2.753 2.934 1.00 0.00 C ATOM 139 C6 DA A 5 -2.544 2.446 1.585 1.00 0.00 C ATOM 140 N6 DA A 5 -3.770 2.463 1.051 1.00 0.00 N ATOM 141 N1 DA A 5 -1.516 2.120 0.785 1.00 0.00 N ATOM 142 C2 DA A 5 -0.285 2.108 1.283 1.00 0.00 C ATOM 143 N3 DA A 5 0.109 2.405 2.513 1.00 0.00 N ATOM 144 C4 DA A 5 -0.942 2.737 3.301 1.00 0.00 C ATOM 0 H5' DA A 5 0.804 0.579 7.756 1.00 0.00 H new ATOM 0 H5'' DA A 5 1.188 1.720 9.029 1.00 0.00 H new ATOM 0 H4' DA A 5 2.567 2.197 7.022 1.00 0.00 H new ATOM 0 H3' DA A 5 1.260 4.048 8.568 1.00 0.00 H new ATOM 0 H2' DA A 5 -0.765 3.999 7.100 1.00 0.00 H new ATOM 0 H2'' DA A 5 0.138 5.347 6.437 1.00 0.00 H new ATOM 0 H1' DA A 5 1.004 4.067 4.631 1.00 0.00 H new ATOM 0 H8 DA A 5 -2.496 3.580 5.976 1.00 0.00 H new ATOM 0 H61 DA A 5 -3.901 2.230 0.067 1.00 0.00 H new ATOM 0 H62 DA A 5 -4.574 2.709 1.628 1.00 0.00 H new ATOM 0 H2 DA A 5 0.497 1.819 0.596 1.00 0.00 H new ATOM 156 P DG A 6 3.878 4.755 7.878 1.00 0.00 P ATOM 157 OP1 DG A 6 4.601 3.496 7.589 1.00 0.00 O ATOM 158 OP2 DG A 6 3.667 5.195 9.274 1.00 0.00 O ATOM 159 O5' DG A 6 4.586 5.954 7.045 1.00 0.00 O ATOM 160 C5' DG A 6 4.016 6.305 5.803 1.00 0.00 C ATOM 161 C4' DG A 6 4.781 7.178 4.816 1.00 0.00 C ATOM 162 O4' DG A 6 3.781 7.522 3.879 1.00 0.00 O ATOM 163 C3' DG A 6 5.240 8.469 5.490 1.00 0.00 C ATOM 164 O3' DG A 6 6.199 9.239 4.784 1.00 0.00 O ATOM 165 C2' DG A 6 3.965 9.288 5.419 1.00 0.00 C ATOM 166 C1' DG A 6 3.535 8.901 4.003 1.00 0.00 C ATOM 167 N9 DG A 6 2.127 9.184 3.659 1.00 0.00 N ATOM 168 C8 DG A 6 1.090 9.647 4.430 1.00 0.00 C ATOM 169 N7 DG A 6 -0.044 9.741 3.793 1.00 0.00 N ATOM 170 C5 DG A 6 0.254 9.294 2.509 1.00 0.00 C ATOM 171 C6 DG A 6 -0.597 9.059 1.388 1.00 0.00 C ATOM 172 O6 DG A 6 -1.811 9.234 1.303 1.00 0.00 O ATOM 173 N1 DG A 6 0.104 8.566 0.291 1.00 0.00 N ATOM 174 C2 DG A 6 1.451 8.261 0.286 1.00 0.00 C ATOM 175 N2 DG A 6 1.977 7.780 -0.843 1.00 0.00 N ATOM 176 N3 DG A 6 2.238 8.430 1.354 1.00 0.00 N ATOM 177 C4 DG A 6 1.583 8.956 2.423 1.00 0.00 C ATOM 0 H5' DG A 6 3.073 6.809 6.014 1.00 0.00 H new ATOM 0 H5'' DG A 6 3.772 5.376 5.288 1.00 0.00 H new ATOM 0 H4' DG A 6 5.659 6.680 4.405 1.00 0.00 H new ATOM 0 H3' DG A 6 5.694 8.237 6.453 1.00 0.00 H new ATOM 0 H2' DG A 6 3.235 9.003 6.177 1.00 0.00 H new ATOM 0 H2'' DG A 6 4.141 10.358 5.532 1.00 0.00 H new ATOM 0 H1' DG A 6 4.106 9.517 3.308 1.00 0.00 H new ATOM 0 H8 DG A 6 1.203 9.910 5.471 1.00 0.00 H new ATOM 0 H1 DG A 6 -0.416 8.419 -0.574 1.00 0.00 H new ATOM 0 H21 DG A 6 2.968 7.544 -0.884 1.00 0.00 H new ATOM 0 H22 DG A 6 1.387 7.649 -1.665 1.00 0.00 H new ATOM 189 P DC A 7 7.676 8.748 4.368 1.00 0.00 P ATOM 190 OP1 DC A 7 7.806 7.285 4.550 1.00 0.00 O ATOM 191 OP2 DC A 7 8.658 9.661 4.994 1.00 0.00 O ATOM 192 O5' DC A 7 7.601 9.085 2.792 1.00 0.00 O ATOM 193 C5' DC A 7 7.088 8.166 1.844 1.00 0.00 C ATOM 194 C4' DC A 7 6.482 8.887 0.630 1.00 0.00 C ATOM 195 O4' DC A 7 5.175 9.329 0.989 1.00 0.00 O ATOM 196 C3' DC A 7 7.272 10.133 0.178 1.00 0.00 C ATOM 197 O3' DC A 7 7.385 10.099 -1.242 1.00 0.00 O ATOM 198 C2' DC A 7 6.331 11.239 0.671 1.00 0.00 C ATOM 199 C1' DC A 7 4.991 10.581 0.369 1.00 0.00 C ATOM 200 N1 DC A 7 3.757 11.290 0.841 1.00 0.00 N ATOM 201 C2 DC A 7 2.624 11.250 0.013 1.00 0.00 C ATOM 202 O2 DC A 7 2.665 10.792 -1.127 1.00 0.00 O ATOM 203 N3 DC A 7 1.444 11.733 0.489 1.00 0.00 N ATOM 204 C4 DC A 7 1.363 12.309 1.694 1.00 0.00 C ATOM 205 N4 DC A 7 0.169 12.746 2.108 1.00 0.00 N ATOM 206 C5 DC A 7 2.531 12.482 2.510 1.00 0.00 C ATOM 207 C6 DC A 7 3.694 11.963 2.045 1.00 0.00 C ATOM 0 H5' DC A 7 6.328 7.543 2.315 1.00 0.00 H new ATOM 0 H5'' DC A 7 7.885 7.501 1.513 1.00 0.00 H new ATOM 0 H4' DC A 7 6.493 8.174 -0.194 1.00 0.00 H new ATOM 0 H3' DC A 7 8.291 10.240 0.550 1.00 0.00 H new ATOM 0 H2' DC A 7 6.461 11.458 1.731 1.00 0.00 H new ATOM 0 H2'' DC A 7 6.468 12.177 0.133 1.00 0.00 H new ATOM 0 H1' DC A 7 4.781 10.563 -0.700 1.00 0.00 H new ATOM 0 H41 DC A 7 0.077 13.189 3.022 1.00 0.00 H new ATOM 0 H42 DC A 7 -0.650 12.636 1.510 1.00 0.00 H new ATOM 0 H5 DC A 7 2.485 13.004 3.455 1.00 0.00 H new ATOM 0 H6 DC A 7 4.594 12.079 2.631 1.00 0.00 H new ATOM 219 P DG A 8 8.242 11.184 -2.092 1.00 0.00 P ATOM 220 OP1 DG A 8 9.392 10.479 -2.698 1.00 0.00 O ATOM 221 OP2 DG A 8 8.477 12.379 -1.251 1.00 0.00 O ATOM 222 O5' DG A 8 7.224 11.601 -3.282 1.00 0.00 O ATOM 223 C5' DG A 8 5.867 11.890 -3.006 1.00 0.00 C ATOM 224 C4' DG A 8 5.348 13.145 -3.667 1.00 0.00 C ATOM 225 O4' DG A 8 4.049 13.170 -3.135 1.00 0.00 O ATOM 226 C3' DG A 8 5.975 14.452 -3.199 1.00 0.00 C ATOM 227 O3' DG A 8 7.005 14.880 -4.064 1.00 0.00 O ATOM 228 C2' DG A 8 4.769 15.393 -3.264 1.00 0.00 C ATOM 229 C1' DG A 8 3.559 14.452 -3.349 1.00 0.00 C ATOM 230 N9 DG A 8 2.599 14.671 -2.247 1.00 0.00 N ATOM 231 C8 DG A 8 2.853 14.614 -0.901 1.00 0.00 C ATOM 232 N7 DG A 8 1.805 14.801 -0.152 1.00 0.00 N ATOM 233 C5 DG A 8 0.774 14.980 -1.066 1.00 0.00 C ATOM 234 C6 DG A 8 -0.618 15.198 -0.841 1.00 0.00 C ATOM 235 O6 DG A 8 -1.213 15.239 0.233 1.00 0.00 O ATOM 236 N1 DG A 8 -1.325 15.378 -2.027 1.00 0.00 N ATOM 237 C2 DG A 8 -0.766 15.310 -3.290 1.00 0.00 C ATOM 238 N2 DG A 8 -1.590 15.479 -4.330 1.00 0.00 N ATOM 239 N3 DG A 8 0.540 15.079 -3.505 1.00 0.00 N ATOM 240 C4 DG A 8 1.253 14.927 -2.354 1.00 0.00 C ATOM 0 H5' DG A 8 5.740 11.983 -1.927 1.00 0.00 H new ATOM 0 H5'' DG A 8 5.256 11.046 -3.327 1.00 0.00 H new ATOM 0 H4' DG A 8 5.511 13.102 -4.744 1.00 0.00 H new ATOM 0 H3' DG A 8 6.452 14.391 -2.221 1.00 0.00 H new ATOM 0 H2' DG A 8 4.715 16.032 -2.383 1.00 0.00 H new ATOM 0 H2'' DG A 8 4.824 16.050 -4.132 1.00 0.00 H new ATOM 0 HO3' DG A 8 7.382 15.722 -3.732 1.00 0.00 H new ATOM 0 H1' DG A 8 3.066 14.614 -4.307 1.00 0.00 H new ATOM 0 H8 DG A 8 3.838 14.430 -0.497 1.00 0.00 H new ATOM 0 H1 DG A 8 -2.324 15.573 -1.960 1.00 0.00 H new ATOM 0 H21 DG A 8 -1.225 15.438 -5.282 1.00 0.00 H new ATOM 0 H22 DG A 8 -2.583 15.649 -4.171 1.00 0.00 H new TER 253 DG A 8 ATOM 254 O5' DC B 1 -10.529 18.964 -2.238 1.00 0.00 O ATOM 255 C5' DC B 1 -10.221 17.591 -2.364 1.00 0.00 C ATOM 256 C4' DC B 1 -9.124 17.389 -3.416 1.00 0.00 C ATOM 257 O4' DC B 1 -7.953 18.032 -2.939 1.00 0.00 O ATOM 258 C3' DC B 1 -8.801 15.899 -3.601 1.00 0.00 C ATOM 259 O3' DC B 1 -8.890 15.595 -4.980 1.00 0.00 O ATOM 260 C2' DC B 1 -7.380 15.789 -3.061 1.00 0.00 C ATOM 261 C1' DC B 1 -6.834 17.200 -3.182 1.00 0.00 C ATOM 262 N1 DC B 1 -5.814 17.401 -2.119 1.00 0.00 N ATOM 263 C2 DC B 1 -4.495 17.041 -2.398 1.00 0.00 C ATOM 264 O2 DC B 1 -4.154 16.693 -3.527 1.00 0.00 O ATOM 265 N3 DC B 1 -3.583 17.080 -1.385 1.00 0.00 N ATOM 266 C4 DC B 1 -3.939 17.429 -0.140 1.00 0.00 C ATOM 267 N4 DC B 1 -3.010 17.416 0.821 1.00 0.00 N ATOM 268 C5 DC B 1 -5.302 17.744 0.184 1.00 0.00 C ATOM 269 C6 DC B 1 -6.196 17.707 -0.833 1.00 0.00 C ATOM 0 H5' DC B 1 -11.114 17.035 -2.648 1.00 0.00 H new ATOM 0 H5'' DC B 1 -9.891 17.195 -1.403 1.00 0.00 H new ATOM 0 H4' DC B 1 -9.462 17.796 -4.369 1.00 0.00 H new ATOM 0 H3' DC B 1 -9.471 15.205 -3.093 1.00 0.00 H new ATOM 0 H2' DC B 1 -7.371 15.444 -2.027 1.00 0.00 H new ATOM 0 H2'' DC B 1 -6.787 15.080 -3.639 1.00 0.00 H new ATOM 0 HO5' DC B 1 -9.737 19.498 -2.458 1.00 0.00 H new ATOM 0 H1' DC B 1 -6.370 17.406 -4.147 1.00 0.00 H new ATOM 0 H41 DC B 1 -3.259 17.678 1.775 1.00 0.00 H new ATOM 0 H42 DC B 1 -2.052 17.144 0.600 1.00 0.00 H new ATOM 0 H5 DC B 1 -5.600 17.998 1.190 1.00 0.00 H new ATOM 0 H6 DC B 1 -7.234 17.923 -0.629 1.00 0.00 H new ATOM 282 P DG B 2 -8.709 14.095 -5.546 1.00 0.00 P ATOM 283 OP1 DG B 2 -9.198 14.073 -6.942 1.00 0.00 O ATOM 284 OP2 DG B 2 -9.264 13.141 -4.559 1.00 0.00 O ATOM 285 O5' DG B 2 -7.109 13.918 -5.574 1.00 0.00 O ATOM 286 C5' DG B 2 -6.268 14.883 -6.177 1.00 0.00 C ATOM 287 C4' DG B 2 -4.996 14.235 -6.746 1.00 0.00 C ATOM 288 O4' DG B 2 -4.119 14.025 -5.651 1.00 0.00 O ATOM 289 C3' DG B 2 -5.245 12.876 -7.407 1.00 0.00 C ATOM 290 O3' DG B 2 -4.292 12.710 -8.449 1.00 0.00 O ATOM 291 C2' DG B 2 -4.983 11.940 -6.234 1.00 0.00 C ATOM 292 C1' DG B 2 -3.814 12.647 -5.543 1.00 0.00 C ATOM 293 N9 DG B 2 -3.696 12.395 -4.082 1.00 0.00 N ATOM 294 C8 DG B 2 -4.682 12.398 -3.120 1.00 0.00 C ATOM 295 N7 DG B 2 -4.242 12.251 -1.901 1.00 0.00 N ATOM 296 C5 DG B 2 -2.866 12.148 -2.049 1.00 0.00 C ATOM 297 C6 DG B 2 -1.846 11.985 -1.061 1.00 0.00 C ATOM 298 O6 DG B 2 -1.971 11.939 0.160 1.00 0.00 O ATOM 299 N1 DG B 2 -0.578 11.873 -1.620 1.00 0.00 N ATOM 300 C2 DG B 2 -0.308 11.972 -2.971 1.00 0.00 C ATOM 301 N2 DG B 2 0.965 11.821 -3.349 1.00 0.00 N ATOM 302 N3 DG B 2 -1.260 12.183 -3.895 1.00 0.00 N ATOM 303 C4 DG B 2 -2.518 12.245 -3.377 1.00 0.00 C ATOM 0 H5' DG B 2 -5.996 15.641 -5.443 1.00 0.00 H new ATOM 0 H5'' DG B 2 -6.808 15.392 -6.975 1.00 0.00 H new ATOM 0 H4' DG B 2 -4.594 14.897 -7.513 1.00 0.00 H new ATOM 0 H3' DG B 2 -6.223 12.724 -7.863 1.00 0.00 H new ATOM 0 H2' DG B 2 -5.851 11.846 -5.581 1.00 0.00 H new ATOM 0 H2'' DG B 2 -4.720 10.934 -6.561 1.00 0.00 H new ATOM 0 H1' DG B 2 -2.893 12.297 -6.009 1.00 0.00 H new ATOM 0 H8 DG B 2 -5.730 12.512 -3.355 1.00 0.00 H new ATOM 0 H1 DG B 2 0.206 11.706 -0.990 1.00 0.00 H new ATOM 0 H21 DG B 2 1.215 11.885 -4.336 1.00 0.00 H new ATOM 0 H22 DG B 2 1.686 11.641 -2.651 1.00 0.00 H new ATOM 315 P DC B 3 -4.137 11.338 -9.298 1.00 0.00 P ATOM 316 OP1 DC B 3 -3.525 11.676 -10.602 1.00 0.00 O ATOM 317 OP2 DC B 3 -5.427 10.612 -9.261 1.00 0.00 O ATOM 318 O5' DC B 3 -3.057 10.493 -8.439 1.00 0.00 O ATOM 319 C5' DC B 3 -1.710 10.917 -8.347 1.00 0.00 C ATOM 320 C4' DC B 3 -0.883 10.037 -7.400 1.00 0.00 C ATOM 321 O4' DC B 3 -1.396 10.280 -6.112 1.00 0.00 O ATOM 322 C3' DC B 3 -0.975 8.511 -7.604 1.00 0.00 C ATOM 323 O3' DC B 3 0.196 7.992 -8.206 1.00 0.00 O ATOM 324 C2' DC B 3 -1.176 7.989 -6.178 1.00 0.00 C ATOM 325 C1' DC B 3 -0.927 9.222 -5.323 1.00 0.00 C ATOM 326 N1 DC B 3 -1.711 9.130 -4.082 1.00 0.00 N ATOM 327 C2 DC B 3 -1.077 8.779 -2.893 1.00 0.00 C ATOM 328 O2 DC B 3 0.143 8.659 -2.830 1.00 0.00 O ATOM 329 N3 DC B 3 -1.850 8.569 -1.792 1.00 0.00 N ATOM 330 C4 DC B 3 -3.187 8.612 -1.859 1.00 0.00 C ATOM 331 N4 DC B 3 -3.882 8.522 -0.722 1.00 0.00 N ATOM 332 C5 DC B 3 -3.840 8.827 -3.118 1.00 0.00 C ATOM 333 C6 DC B 3 -3.069 9.118 -4.168 1.00 0.00 C ATOM 0 H5' DC B 3 -1.680 11.949 -7.998 1.00 0.00 H new ATOM 0 H5'' DC B 3 -1.259 10.902 -9.339 1.00 0.00 H new ATOM 0 H4' DC B 3 0.159 10.300 -7.579 1.00 0.00 H new ATOM 0 H3' DC B 3 -1.776 8.212 -8.280 1.00 0.00 H new ATOM 0 H2' DC B 3 -2.181 7.593 -6.031 1.00 0.00 H new ATOM 0 H2'' DC B 3 -0.479 7.186 -5.940 1.00 0.00 H new ATOM 0 H1' DC B 3 0.118 9.341 -5.038 1.00 0.00 H new ATOM 0 H41 DC B 3 -4.901 8.552 -0.744 1.00 0.00 H new ATOM 0 H42 DC B 3 -3.393 8.423 0.168 1.00 0.00 H new ATOM 0 H5 DC B 3 -4.914 8.756 -3.213 1.00 0.00 H new ATOM 0 H6 DC B 3 -3.537 9.351 -5.113 1.00 0.00 H new ATOM 345 P DT B 4 0.266 6.479 -8.784 1.00 0.00 P ATOM 346 OP1 DT B 4 1.209 6.487 -9.924 1.00 0.00 O ATOM 347 OP2 DT B 4 -1.113 5.980 -8.985 1.00 0.00 O ATOM 348 O5' DT B 4 0.933 5.601 -7.605 1.00 0.00 O ATOM 349 C5' DT B 4 1.336 4.265 -7.856 1.00 0.00 C ATOM 350 C4' DT B 4 1.959 3.626 -6.612 1.00 0.00 C ATOM 351 O4' DT B 4 0.954 3.469 -5.635 1.00 0.00 O ATOM 352 C3' DT B 4 2.485 2.215 -6.916 1.00 0.00 C ATOM 353 O3' DT B 4 3.901 2.254 -6.845 1.00 0.00 O ATOM 354 C2' DT B 4 1.845 1.335 -5.834 1.00 0.00 C ATOM 355 C1' DT B 4 1.324 2.367 -4.835 1.00 0.00 C ATOM 356 N1 DT B 4 0.099 1.972 -4.084 1.00 0.00 N ATOM 357 C2 DT B 4 0.142 2.035 -2.693 1.00 0.00 C ATOM 358 O2 DT B 4 1.185 2.122 -2.050 1.00 0.00 O ATOM 359 N3 DT B 4 -1.082 1.995 -2.044 1.00 0.00 N ATOM 360 C4 DT B 4 -2.328 1.863 -2.632 1.00 0.00 C ATOM 361 O4 DT B 4 -3.342 1.879 -1.935 1.00 0.00 O ATOM 362 C5 DT B 4 -2.283 1.714 -4.075 1.00 0.00 C ATOM 363 C7 DT B 4 -3.576 1.527 -4.844 1.00 0.00 C ATOM 364 C6 DT B 4 -1.099 1.776 -4.738 1.00 0.00 C ATOM 0 H5' DT B 4 2.056 4.248 -8.675 1.00 0.00 H new ATOM 0 H5'' DT B 4 0.475 3.678 -8.176 1.00 0.00 H new ATOM 0 H4' DT B 4 2.774 4.268 -6.279 1.00 0.00 H new ATOM 0 H3' DT B 4 2.237 1.829 -7.905 1.00 0.00 H new ATOM 0 H2' DT B 4 1.042 0.717 -6.236 1.00 0.00 H new ATOM 0 H2'' DT B 4 2.569 0.659 -5.379 1.00 0.00 H new ATOM 0 H1' DT B 4 2.099 2.533 -4.087 1.00 0.00 H new ATOM 0 H3 DT B 4 -1.063 2.071 -1.027 1.00 0.00 H new ATOM 0 H71 DT B 4 -3.469 1.948 -5.844 1.00 0.00 H new ATOM 0 H72 DT B 4 -3.803 0.464 -4.921 1.00 0.00 H new ATOM 0 H73 DT B 4 -4.387 2.034 -4.321 1.00 0.00 H new ATOM 0 H6 DT B 4 -1.096 1.668 -5.813 1.00 0.00 H new ATOM 377 P DA B 5 4.837 1.056 -7.391 1.00 0.00 P ATOM 378 OP1 DA B 5 6.170 1.623 -7.691 1.00 0.00 O ATOM 379 OP2 DA B 5 4.099 0.325 -8.446 1.00 0.00 O ATOM 380 O5' DA B 5 4.983 0.078 -6.121 1.00 0.00 O ATOM 381 C5' DA B 5 5.748 0.439 -4.985 1.00 0.00 C ATOM 382 C4' DA B 5 5.813 -0.580 -3.844 1.00 0.00 C ATOM 383 O4' DA B 5 4.602 -0.468 -3.075 1.00 0.00 O ATOM 384 C3' DA B 5 5.943 -1.960 -4.486 1.00 0.00 C ATOM 385 O3' DA B 5 6.730 -2.875 -3.757 1.00 0.00 O ATOM 386 C2' DA B 5 4.470 -2.292 -4.380 1.00 0.00 C ATOM 387 C1' DA B 5 3.886 -1.692 -3.129 1.00 0.00 C ATOM 388 N9 DA B 5 2.410 -1.475 -3.162 1.00 0.00 N ATOM 389 C8 DA B 5 1.474 -1.727 -4.151 1.00 0.00 C ATOM 390 N7 DA B 5 0.236 -1.574 -3.781 1.00 0.00 N ATOM 391 C5 DA B 5 0.343 -1.230 -2.446 1.00 0.00 C ATOM 392 C6 DA B 5 -0.622 -1.005 -1.449 1.00 0.00 C ATOM 393 N6 DA B 5 -1.935 -1.067 -1.700 1.00 0.00 N ATOM 394 N1 DA B 5 -0.196 -0.740 -0.202 1.00 0.00 N ATOM 395 C2 DA B 5 1.112 -0.697 0.043 1.00 0.00 C ATOM 396 N3 DA B 5 2.117 -0.886 -0.806 1.00 0.00 N ATOM 397 C4 DA B 5 1.657 -1.157 -2.057 1.00 0.00 C ATOM 0 H5' DA B 5 5.345 1.370 -4.586 1.00 0.00 H new ATOM 0 H5'' DA B 5 6.766 0.647 -5.313 1.00 0.00 H new ATOM 0 H4' DA B 5 6.658 -0.411 -3.177 1.00 0.00 H new ATOM 0 H3' DA B 5 6.427 -1.994 -5.462 1.00 0.00 H new ATOM 0 H2' DA B 5 3.941 -1.912 -5.254 1.00 0.00 H new ATOM 0 H2'' DA B 5 4.334 -3.373 -4.370 1.00 0.00 H new ATOM 0 H1' DA B 5 3.989 -2.342 -2.260 1.00 0.00 H new ATOM 0 H8 DA B 5 1.750 -2.027 -5.151 1.00 0.00 H new ATOM 0 H61 DA B 5 -2.606 -0.898 -0.951 1.00 0.00 H new ATOM 0 H62 DA B 5 -2.265 -1.284 -2.641 1.00 0.00 H new ATOM 0 H2 DA B 5 1.393 -0.481 1.063 1.00 0.00 H new ATOM 409 P DG B 6 8.299 -3.173 -4.105 1.00 0.00 P ATOM 410 OP1 DG B 6 9.092 -1.995 -3.691 1.00 0.00 O ATOM 411 OP2 DG B 6 8.382 -3.674 -5.494 1.00 0.00 O ATOM 412 O5' DG B 6 8.636 -4.404 -3.096 1.00 0.00 O ATOM 413 C5' DG B 6 7.576 -4.905 -2.317 1.00 0.00 C ATOM 414 C4' DG B 6 7.767 -5.901 -1.187 1.00 0.00 C ATOM 415 O4' DG B 6 6.466 -6.325 -0.823 1.00 0.00 O ATOM 416 C3' DG B 6 8.560 -7.106 -1.636 1.00 0.00 C ATOM 417 O3' DG B 6 9.383 -7.455 -0.525 1.00 0.00 O ATOM 418 C2' DG B 6 7.431 -8.032 -2.107 1.00 0.00 C ATOM 419 C1' DG B 6 6.304 -7.696 -1.129 1.00 0.00 C ATOM 420 N9 DG B 6 4.906 -7.851 -1.604 1.00 0.00 N ATOM 421 C8 DG B 6 4.389 -8.158 -2.843 1.00 0.00 C ATOM 422 N7 DG B 6 3.088 -8.222 -2.883 1.00 0.00 N ATOM 423 C5 DG B 6 2.700 -7.891 -1.593 1.00 0.00 C ATOM 424 C6 DG B 6 1.396 -7.705 -1.049 1.00 0.00 C ATOM 425 O6 DG B 6 0.314 -7.828 -1.616 1.00 0.00 O ATOM 426 N1 DG B 6 1.435 -7.337 0.292 1.00 0.00 N ATOM 427 C2 DG B 6 2.590 -7.124 1.018 1.00 0.00 C ATOM 428 N2 DG B 6 2.456 -6.798 2.306 1.00 0.00 N ATOM 429 N3 DG B 6 3.815 -7.256 0.493 1.00 0.00 N ATOM 430 C4 DG B 6 3.803 -7.646 -0.811 1.00 0.00 C ATOM 0 H5' DG B 6 6.872 -5.361 -3.013 1.00 0.00 H new ATOM 0 H5'' DG B 6 7.078 -4.038 -1.882 1.00 0.00 H new ATOM 0 H4' DG B 6 8.312 -5.438 -0.364 1.00 0.00 H new ATOM 0 H3' DG B 6 9.283 -7.052 -2.450 1.00 0.00 H new ATOM 0 H2' DG B 6 7.146 -7.833 -3.140 1.00 0.00 H new ATOM 0 H2'' DG B 6 7.717 -9.082 -2.052 1.00 0.00 H new ATOM 0 H1' DG B 6 6.404 -8.408 -0.310 1.00 0.00 H new ATOM 0 H8 DG B 6 5.010 -8.331 -3.709 1.00 0.00 H new ATOM 0 H1 DG B 6 0.545 -7.216 0.775 1.00 0.00 H new ATOM 0 H21 DG B 6 3.283 -6.632 2.879 1.00 0.00 H new ATOM 0 H22 DG B 6 1.526 -6.715 2.717 1.00 0.00 H new ATOM 442 P DC B 7 9.674 -8.942 0.044 1.00 0.00 P ATOM 443 OP1 DC B 7 10.879 -8.861 0.897 1.00 0.00 O ATOM 444 OP2 DC B 7 9.637 -9.918 -1.067 1.00 0.00 O ATOM 445 O5' DC B 7 8.406 -9.192 1.012 1.00 0.00 O ATOM 446 C5' DC B 7 8.146 -8.335 2.113 1.00 0.00 C ATOM 447 C4' DC B 7 6.916 -8.779 2.918 1.00 0.00 C ATOM 448 O4' DC B 7 5.807 -8.824 2.022 1.00 0.00 O ATOM 449 C3' DC B 7 7.087 -10.182 3.525 1.00 0.00 C ATOM 450 O3' DC B 7 6.472 -10.199 4.810 1.00 0.00 O ATOM 451 C2' DC B 7 6.312 -10.994 2.492 1.00 0.00 C ATOM 452 C1' DC B 7 5.145 -10.049 2.239 1.00 0.00 C ATOM 453 N1 DC B 7 4.237 -10.437 1.113 1.00 0.00 N ATOM 454 C2 DC B 7 2.851 -10.340 1.309 1.00 0.00 C ATOM 455 O2 DC B 7 2.366 -10.006 2.389 1.00 0.00 O ATOM 456 N3 DC B 7 2.018 -10.623 0.268 1.00 0.00 N ATOM 457 C4 DC B 7 2.494 -11.035 -0.914 1.00 0.00 C ATOM 458 N4 DC B 7 1.630 -11.273 -1.905 1.00 0.00 N ATOM 459 C5 DC B 7 3.902 -11.215 -1.119 1.00 0.00 C ATOM 460 C6 DC B 7 4.722 -10.912 -0.088 1.00 0.00 C ATOM 0 H5' DC B 7 7.993 -7.318 1.751 1.00 0.00 H new ATOM 0 H5'' DC B 7 9.017 -8.313 2.767 1.00 0.00 H new ATOM 0 H4' DC B 7 6.771 -8.073 3.736 1.00 0.00 H new ATOM 0 H3' DC B 7 8.104 -10.538 3.689 1.00 0.00 H new ATOM 0 H2' DC B 7 6.895 -11.188 1.591 1.00 0.00 H new ATOM 0 H2'' DC B 7 5.990 -11.961 2.878 1.00 0.00 H new ATOM 0 H1' DC B 7 4.438 -10.037 3.069 1.00 0.00 H new ATOM 0 H41 DC B 7 1.970 -11.588 -2.814 1.00 0.00 H new ATOM 0 H42 DC B 7 0.630 -11.140 -1.753 1.00 0.00 H new ATOM 0 H5 DC B 7 4.291 -11.578 -2.059 1.00 0.00 H new ATOM 0 H6 DC B 7 5.787 -11.046 -0.208 1.00 0.00 H new ATOM 472 P DG B 8 6.527 -11.480 5.804 1.00 0.00 P ATOM 473 OP1 DG B 8 7.323 -11.097 6.991 1.00 0.00 O ATOM 474 OP2 DG B 8 6.908 -12.679 5.025 1.00 0.00 O ATOM 475 O5' DG B 8 4.983 -11.650 6.270 1.00 0.00 O ATOM 476 C5' DG B 8 3.936 -11.709 5.321 1.00 0.00 C ATOM 477 C4' DG B 8 3.038 -12.916 5.454 1.00 0.00 C ATOM 478 O4' DG B 8 2.174 -12.698 4.368 1.00 0.00 O ATOM 479 C3' DG B 8 3.680 -14.265 5.155 1.00 0.00 C ATOM 480 O3' DG B 8 4.116 -14.915 6.330 1.00 0.00 O ATOM 481 C2' DG B 8 2.506 -15.009 4.512 1.00 0.00 C ATOM 482 C1' DG B 8 1.509 -13.899 4.149 1.00 0.00 C ATOM 483 N9 DG B 8 1.182 -13.893 2.709 1.00 0.00 N ATOM 484 C8 DG B 8 2.056 -13.776 1.660 1.00 0.00 C ATOM 485 N7 DG B 8 1.488 -13.771 0.488 1.00 0.00 N ATOM 486 C5 DG B 8 0.133 -13.885 0.779 1.00 0.00 C ATOM 487 C6 DG B 8 -0.989 -13.923 -0.100 1.00 0.00 C ATOM 488 O6 DG B 8 -0.995 -13.835 -1.325 1.00 0.00 O ATOM 489 N1 DG B 8 -2.192 -14.082 0.583 1.00 0.00 N ATOM 490 C2 DG B 8 -2.309 -14.161 1.959 1.00 0.00 C ATOM 491 N2 DG B 8 -3.542 -14.286 2.458 1.00 0.00 N ATOM 492 N3 DG B 8 -1.253 -14.113 2.789 1.00 0.00 N ATOM 493 C4 DG B 8 -0.065 -13.979 2.138 1.00 0.00 C ATOM 0 H5' DG B 8 4.369 -11.702 4.321 1.00 0.00 H new ATOM 0 H5'' DG B 8 3.329 -10.808 5.412 1.00 0.00 H new ATOM 0 H4' DG B 8 2.652 -12.982 6.471 1.00 0.00 H new ATOM 0 H3' DG B 8 4.575 -14.203 4.536 1.00 0.00 H new ATOM 0 H2' DG B 8 2.822 -15.564 3.629 1.00 0.00 H new ATOM 0 H2'' DG B 8 2.066 -15.730 5.201 1.00 0.00 H new ATOM 0 HO3' DG B 8 4.520 -15.777 6.096 1.00 0.00 H new ATOM 0 H1' DG B 8 0.600 -14.045 4.732 1.00 0.00 H new ATOM 0 H8 DG B 8 3.125 -13.695 1.794 1.00 0.00 H new ATOM 0 H1 DG B 8 -3.047 -14.145 0.030 1.00 0.00 H new ATOM 0 H21 DG B 8 -3.680 -14.348 3.467 1.00 0.00 H new ATOM 0 H22 DG B 8 -4.345 -14.319 1.830 1.00 0.00 H new TER 506 DG B 8 HETATM 507 C1 TOT A 9 -4.643 -3.970 3.731 1.00 0.00 C HETATM 508 C2 TOT A 9 -6.035 -4.106 3.717 1.00 0.00 C HETATM 509 C3 TOT A 9 -6.704 -4.177 2.490 1.00 0.00 C HETATM 510 C4 TOT A 9 -5.973 -4.136 1.291 1.00 0.00 C HETATM 511 N5 TOT A 9 -3.705 -4.031 0.188 1.00 0.00 N HETATM 512 C6 TOT A 9 -4.142 -3.996 -1.231 1.00 0.00 C HETATM 513 C7 TOT A 9 -2.414 -4.028 0.624 1.00 0.00 C HETATM 514 C8 TOT A 9 -1.291 -4.016 -0.329 1.00 0.00 C HETATM 515 S9 TOT A 9 -2.234 -4.043 2.264 1.00 0.00 S HETATM 516 C10 TOT A 9 -3.905 -4.017 2.527 1.00 0.00 C HETATM 517 C11 TOT A 9 -4.556 -4.072 1.288 1.00 0.00 C HETATM 518 C12 TOT A 9 2.420 -4.311 -1.129 1.00 0.00 C HETATM 519 C13 TOT A 9 3.266 -4.742 -2.183 1.00 0.00 C HETATM 520 C14 TOT A 9 2.713 -5.217 -3.371 1.00 0.00 C HETATM 521 C15 TOT A 9 1.359 -5.040 -3.633 1.00 0.00 C HETATM 522 C16 TOT A 9 0.495 -4.654 -2.599 1.00 0.00 C HETATM 523 C17 TOT A 9 0.999 -4.344 -1.308 1.00 0.00 C HETATM 524 C18 TOT A 9 0.130 -4.072 -0.198 1.00 0.00 C HETATM 525 C19 TOT A 9 0.734 -3.852 1.052 1.00 0.00 C HETATM 526 C20 TOT A 9 2.112 -3.738 1.166 1.00 0.00 C HETATM 527 N21 TOT A 9 2.945 -3.878 0.096 1.00 0.00 N HETATM 528 C22 TOT A 9 4.333 -3.563 0.519 1.00 0.00 C HETATM 529 C23 TOT A 9 5.346 -2.654 -0.179 1.00 0.00 C HETATM 530 C24 TOT A 9 6.591 -2.590 0.746 1.00 0.00 C HETATM 531 N25 TOT A 9 7.558 -1.476 0.504 1.00 0.00 N HETATM 532 C26 TOT A 9 6.944 -0.119 0.640 1.00 0.00 C HETATM 533 C27 TOT A 9 6.257 0.148 1.992 1.00 0.00 C HETATM 534 C28 TOT A 9 8.145 -1.576 -0.849 1.00 0.00 C HETATM 535 C29 TOT A 9 8.681 -1.628 1.468 1.00 0.00 C HETATM 536 C31 TOT A 9 -2.288 4.799 -5.841 1.00 0.00 C HETATM 537 C32 TOT A 9 -3.388 4.984 -6.691 1.00 0.00 C HETATM 538 C33 TOT A 9 -4.633 5.318 -6.142 1.00 0.00 C HETATM 539 C34 TOT A 9 -4.779 5.418 -4.750 1.00 0.00 C HETATM 540 N35 TOT A 9 -3.675 5.291 -2.498 1.00 0.00 N HETATM 541 C36 TOT A 9 -4.901 5.296 -1.661 1.00 0.00 C HETATM 542 C37 TOT A 9 -2.391 5.295 -2.053 1.00 0.00 C HETATM 543 C38 TOT A 9 -2.094 5.451 -0.622 1.00 0.00 C HETATM 544 S39 TOT A 9 -1.246 5.118 -3.229 1.00 0.00 S HETATM 545 C40 TOT A 9 -2.415 5.028 -4.453 1.00 0.00 C HETATM 546 C41 TOT A 9 -3.669 5.276 -3.884 1.00 0.00 C HETATM 547 C42 TOT A 9 0.314 5.704 2.266 1.00 0.00 C HETATM 548 C43 TOT A 9 0.394 6.330 3.521 1.00 0.00 C HETATM 549 C44 TOT A 9 -0.760 6.652 4.228 1.00 0.00 C HETATM 550 C45 TOT A 9 -2.005 6.358 3.666 1.00 0.00 C HETATM 551 C46 TOT A 9 -2.094 5.943 2.321 1.00 0.00 C HETATM 552 C47 TOT A 9 -0.919 5.667 1.569 1.00 0.00 C HETATM 553 C48 TOT A 9 -0.914 5.350 0.172 1.00 0.00 C HETATM 554 C49 TOT A 9 0.311 4.927 -0.396 1.00 0.00 C HETATM 555 C50 TOT A 9 1.461 4.783 0.391 1.00 0.00 C HETATM 556 N51 TOT A 9 1.448 5.133 1.711 1.00 0.00 N HETATM 557 C52 TOT A 9 2.694 4.872 2.459 1.00 0.00 C HETATM 558 C53 TOT A 9 3.302 3.475 2.255 1.00 0.00 C HETATM 559 C54 TOT A 9 4.446 3.313 3.258 1.00 0.00 C HETATM 560 N55 TOT A 9 5.053 1.952 3.340 1.00 0.00 N HETATM 561 C56 TOT A 9 5.667 1.569 2.032 1.00 0.00 C HETATM 562 C58 TOT A 9 4.025 0.960 3.757 1.00 0.00 C HETATM 563 C59 TOT A 9 6.088 2.028 4.405 1.00 0.00 C HETATM 0 H593 TOT A 9 6.834 2.776 4.135 1.00 0.00 H new HETATM 0 H592 TOT A 9 5.619 2.307 5.349 1.00 0.00 H new HETATM 0 H591 TOT A 9 6.571 1.057 4.513 1.00 0.00 H new HETATM 0 H583 TOT A 9 3.629 1.235 4.735 1.00 0.00 H new HETATM 0 H582 TOT A 9 3.215 0.947 3.028 1.00 0.00 H new HETATM 0 H581 TOT A 9 4.477 -0.030 3.814 1.00 0.00 H new HETATM 0 H562 TOT A 9 6.456 2.282 1.793 1.00 0.00 H new HETATM 0 H561 TOT A 9 4.911 1.656 1.251 1.00 0.00 H new HETATM 0 H542 TOT A 9 5.231 4.025 3.003 1.00 0.00 H new HETATM 0 H541 TOT A 9 4.078 3.586 4.247 1.00 0.00 H new HETATM 0 H532 TOT A 9 2.547 2.704 2.408 1.00 0.00 H new HETATM 0 H531 TOT A 9 3.669 3.363 1.235 1.00 0.00 H new HETATM 0 H522 TOT A 9 3.434 5.618 2.171 1.00 0.00 H new HETATM 0 H521 TOT A 9 2.497 5.013 3.522 1.00 0.00 H new HETATM 0 H363 TOT A 9 -4.911 4.411 -1.025 1.00 0.00 H new HETATM 0 H362 TOT A 9 -4.912 6.190 -1.038 1.00 0.00 H new HETATM 0 H361 TOT A 9 -5.781 5.291 -2.304 1.00 0.00 H new HETATM 0 H293 TOT A 9 8.296 -1.578 2.486 1.00 0.00 H new HETATM 0 H292 TOT A 9 9.168 -2.591 1.311 1.00 0.00 H new HETATM 0 H291 TOT A 9 9.404 -0.827 1.314 1.00 0.00 H new HETATM 0 H283 TOT A 9 8.671 -2.526 -0.948 1.00 0.00 H new HETATM 0 H282 TOT A 9 7.352 -1.521 -1.595 1.00 0.00 H new HETATM 0 H281 TOT A 9 8.846 -0.755 -1.003 1.00 0.00 H new HETATM 0 H272 TOT A 9 5.466 -0.584 2.154 1.00 0.00 H new HETATM 0 H271 TOT A 9 6.976 0.025 2.802 1.00 0.00 H new HETATM 0 H262 TOT A 9 7.720 0.632 0.488 1.00 0.00 H new HETATM 0 H261 TOT A 9 6.211 0.014 -0.156 1.00 0.00 H new HETATM 0 H242 TOT A 9 6.244 -2.520 1.777 1.00 0.00 H new HETATM 0 H241 TOT A 9 7.130 -3.533 0.655 1.00 0.00 H new HETATM 0 H232 TOT A 9 5.611 -3.049 -1.160 1.00 0.00 H new HETATM 0 H231 TOT A 9 4.930 -1.659 -0.338 1.00 0.00 H new HETATM 0 H222 TOT A 9 4.239 -3.162 1.528 1.00 0.00 H new HETATM 0 H221 TOT A 9 4.830 -4.529 0.606 1.00 0.00 H new HETATM 0 H8 TOT A 9 -1.618 -3.949 -1.367 1.00 0.00 H new HETATM 0 H63 TOT A 9 -3.769 -3.088 -1.704 1.00 0.00 H new HETATM 0 H62 TOT A 9 -3.748 -4.867 -1.755 1.00 0.00 H new HETATM 0 H61 TOT A 9 -5.231 -4.008 -1.277 1.00 0.00 H new HETATM 0 H50 TOT A 9 2.374 4.388 -0.054 1.00 0.00 H new HETATM 0 H49 TOT A 9 0.361 4.710 -1.463 1.00 0.00 H new HETATM 0 H46 TOT A 9 -3.073 5.833 1.854 1.00 0.00 H new HETATM 0 H45 TOT A 9 -2.909 6.450 4.268 1.00 0.00 H new HETATM 0 H44 TOT A 9 -0.694 7.127 5.207 1.00 0.00 H new HETATM 0 H43 TOT A 9 1.370 6.566 3.945 1.00 0.00 H new HETATM 0 H4 TOT A 9 -6.507 -4.154 0.341 1.00 0.00 H new HETATM 0 H38 TOT A 9 -2.977 5.701 -0.034 1.00 0.00 H new HETATM 0 H34 TOT A 9 -5.766 5.609 -4.328 1.00 0.00 H new HETATM 0 H33 TOT A 9 -5.487 5.500 -6.795 1.00 0.00 H new HETATM 0 H32 TOT A 9 -3.275 4.869 -7.769 1.00 0.00 H new HETATM 0 H31 TOT A 9 -1.332 4.477 -6.253 1.00 0.00 H new HETATM 0 H3 TOT A 9 -7.790 -4.264 2.465 1.00 0.00 H new HETATM 0 H20 TOT A 9 2.543 -3.529 2.145 1.00 0.00 H new HETATM 0 H2 TOT A 9 -6.593 -4.156 4.652 1.00 0.00 H new HETATM 0 H19 TOT A 9 0.112 -3.770 1.943 1.00 0.00 H new HETATM 0 H16 TOT A 9 -0.577 -4.591 -2.788 1.00 0.00 H new HETATM 0 H15 TOT A 9 0.971 -5.201 -4.639 1.00 0.00 H new HETATM 0 H14 TOT A 9 3.344 -5.729 -4.097 1.00 0.00 H new HETATM 0 H13 TOT A 9 4.349 -4.702 -2.064 1.00 0.00 H new HETATM 0 H1 TOT A 9 -4.123 -3.827 4.678 1.00 0.00 H new