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= 0.00431 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 -38:sc= 0.00422 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 -10.344 -17.519 -4.329 1.00 0.00 O ATOM 2 C5' DC A 1 -10.039 -16.187 -3.971 1.00 0.00 C ATOM 3 C4' DC A 1 -9.664 -16.109 -2.487 1.00 0.00 C ATOM 4 O4' DC A 1 -8.477 -16.868 -2.307 1.00 0.00 O ATOM 5 C3' DC A 1 -9.368 -14.664 -2.063 1.00 0.00 C ATOM 6 O3' DC A 1 -10.153 -14.365 -0.925 1.00 0.00 O ATOM 7 C2' DC A 1 -7.875 -14.697 -1.758 1.00 0.00 C ATOM 8 C1' DC A 1 -7.598 -16.157 -1.454 1.00 0.00 C ATOM 9 N1 DC A 1 -6.188 -16.446 -1.824 1.00 0.00 N ATOM 10 C2 DC A 1 -5.199 -16.206 -0.868 1.00 0.00 C ATOM 11 O2 DC A 1 -5.490 -15.924 0.294 1.00 0.00 O ATOM 12 N3 DC A 1 -3.892 -16.288 -1.249 1.00 0.00 N ATOM 13 C4 DC A 1 -3.552 -16.568 -2.515 1.00 0.00 C ATOM 14 N4 DC A 1 -2.256 -16.583 -2.841 1.00 0.00 N ATOM 15 C5 DC A 1 -4.551 -16.770 -3.527 1.00 0.00 C ATOM 16 C6 DC A 1 -5.844 -16.689 -3.135 1.00 0.00 C ATOM 0 H5' DC A 1 -10.896 -15.544 -4.171 1.00 0.00 H new ATOM 0 H5'' DC A 1 -9.215 -15.819 -4.582 1.00 0.00 H new ATOM 0 H4' DC A 1 -10.494 -16.486 -1.889 1.00 0.00 H new ATOM 0 H3' DC A 1 -9.604 -13.900 -2.804 1.00 0.00 H new ATOM 0 H2' DC A 1 -7.286 -14.347 -2.606 1.00 0.00 H new ATOM 0 H2'' DC A 1 -7.626 -14.058 -0.911 1.00 0.00 H new ATOM 0 HO5' DC A 1 -9.829 -18.135 -3.767 1.00 0.00 H new ATOM 0 H1' DC A 1 -7.743 -16.422 -0.407 1.00 0.00 H new ATOM 0 H41 DC A 1 -1.973 -16.794 -3.798 1.00 0.00 H new ATOM 0 H42 DC A 1 -1.550 -16.384 -2.133 1.00 0.00 H new ATOM 0 H5 DC A 1 -4.283 -16.977 -4.553 1.00 0.00 H new ATOM 0 H6 DC A 1 -6.626 -16.818 -3.869 1.00 0.00 H new ATOM 29 P DG A 2 -10.179 -12.898 -0.254 1.00 0.00 P ATOM 30 OP1 DG A 2 -11.334 -12.836 0.669 1.00 0.00 O ATOM 31 OP2 DG A 2 -10.041 -11.885 -1.323 1.00 0.00 O ATOM 32 O5' DG A 2 -8.832 -12.886 0.628 1.00 0.00 O ATOM 33 C5' DG A 2 -8.526 -13.937 1.525 1.00 0.00 C ATOM 34 C4' DG A 2 -7.716 -13.424 2.725 1.00 0.00 C ATOM 35 O4' DG A 2 -6.373 -13.289 2.289 1.00 0.00 O ATOM 36 C3' DG A 2 -8.178 -12.055 3.233 1.00 0.00 C ATOM 37 O3' DG A 2 -7.936 -12.001 4.632 1.00 0.00 O ATOM 38 C2' DG A 2 -7.246 -11.134 2.454 1.00 0.00 C ATOM 39 C1' DG A 2 -5.950 -11.950 2.460 1.00 0.00 C ATOM 40 N9 DG A 2 -5.047 -11.687 1.308 1.00 0.00 N ATOM 41 C8 DG A 2 -5.358 -11.578 -0.030 1.00 0.00 C ATOM 42 N7 DG A 2 -4.328 -11.402 -0.808 1.00 0.00 N ATOM 43 C5 DG A 2 -3.245 -11.404 0.063 1.00 0.00 C ATOM 44 C6 DG A 2 -1.854 -11.239 -0.209 1.00 0.00 C ATOM 45 O6 DG A 2 -1.308 -11.084 -1.298 1.00 0.00 O ATOM 46 N1 DG A 2 -1.080 -11.271 0.946 1.00 0.00 N ATOM 47 C2 DG A 2 -1.581 -11.476 2.217 1.00 0.00 C ATOM 48 N2 DG A 2 -0.704 -11.445 3.226 1.00 0.00 N ATOM 49 N3 DG A 2 -2.887 -11.662 2.469 1.00 0.00 N ATOM 50 C4 DG A 2 -3.670 -11.603 1.356 1.00 0.00 C ATOM 0 H5' DG A 2 -7.960 -14.710 1.005 1.00 0.00 H new ATOM 0 H5'' DG A 2 -9.449 -14.399 1.876 1.00 0.00 H new ATOM 0 H4' DG A 2 -7.843 -14.132 3.544 1.00 0.00 H new ATOM 0 H3' DG A 2 -9.231 -11.810 3.095 1.00 0.00 H new ATOM 0 H2' DG A 2 -7.607 -10.942 1.444 1.00 0.00 H new ATOM 0 H2'' DG A 2 -7.125 -10.165 2.939 1.00 0.00 H new ATOM 0 H1' DG A 2 -5.404 -11.710 3.372 1.00 0.00 H new ATOM 0 H8 DG A 2 -6.370 -11.634 -0.402 1.00 0.00 H new ATOM 0 H1 DG A 2 -0.074 -11.134 0.848 1.00 0.00 H new ATOM 0 H21 DG A 2 -1.023 -11.591 4.184 1.00 0.00 H new ATOM 0 H22 DG A 2 0.284 -11.276 3.038 1.00 0.00 H new ATOM 62 P DC A 3 -8.182 -10.669 5.518 1.00 0.00 P ATOM 63 OP1 DC A 3 -8.383 -11.084 6.924 1.00 0.00 O ATOM 64 OP2 DC A 3 -9.209 -9.843 4.845 1.00 0.00 O ATOM 65 O5' DC A 3 -6.767 -9.894 5.416 1.00 0.00 O ATOM 66 C5' DC A 3 -5.608 -10.398 6.053 1.00 0.00 C ATOM 67 C4' DC A 3 -4.372 -9.520 5.807 1.00 0.00 C ATOM 68 O4' DC A 3 -3.984 -9.770 4.476 1.00 0.00 O ATOM 69 C3' DC A 3 -4.575 -7.995 5.899 1.00 0.00 C ATOM 70 O3' DC A 3 -4.086 -7.444 7.109 1.00 0.00 O ATOM 71 C2' DC A 3 -3.801 -7.479 4.685 1.00 0.00 C ATOM 72 C1' DC A 3 -3.118 -8.721 4.131 1.00 0.00 C ATOM 73 N1 DC A 3 -3.030 -8.598 2.668 1.00 0.00 N ATOM 74 C2 DC A 3 -1.832 -8.191 2.087 1.00 0.00 C ATOM 75 O2 DC A 3 -0.795 -8.121 2.741 1.00 0.00 O ATOM 76 N3 DC A 3 -1.836 -7.868 0.764 1.00 0.00 N ATOM 77 C4 DC A 3 -2.972 -7.857 0.052 1.00 0.00 C ATOM 78 N4 DC A 3 -2.888 -7.669 -1.267 1.00 0.00 N ATOM 79 C5 DC A 3 -4.227 -8.141 0.685 1.00 0.00 C ATOM 80 C6 DC A 3 -4.191 -8.546 1.958 1.00 0.00 C ATOM 0 H5' DC A 3 -5.410 -11.408 5.693 1.00 0.00 H new ATOM 0 H5'' DC A 3 -5.790 -10.472 7.125 1.00 0.00 H new ATOM 0 H4' DC A 3 -3.659 -9.779 6.589 1.00 0.00 H new ATOM 0 H3' DC A 3 -5.628 -7.713 5.898 1.00 0.00 H new ATOM 0 H2' DC A 3 -4.467 -7.027 3.949 1.00 0.00 H new ATOM 0 H2'' DC A 3 -3.075 -6.717 4.968 1.00 0.00 H new ATOM 0 H1' DC A 3 -2.110 -8.874 4.517 1.00 0.00 H new ATOM 0 H41 DC A 3 -3.735 -7.656 -1.835 1.00 0.00 H new ATOM 0 H42 DC A 3 -1.977 -7.539 -1.707 1.00 0.00 H new ATOM 0 H5 DC A 3 -5.162 -8.032 0.155 1.00 0.00 H new ATOM 0 H6 DC A 3 -5.112 -8.841 2.439 1.00 0.00 H new ATOM 92 P DT A 4 -4.484 -5.946 7.595 1.00 0.00 P ATOM 93 OP1 DT A 4 -4.233 -5.882 9.052 1.00 0.00 O ATOM 94 OP2 DT A 4 -5.834 -5.623 7.079 1.00 0.00 O ATOM 95 O5' DT A 4 -3.441 -4.940 6.873 1.00 0.00 O ATOM 96 C5' DT A 4 -3.290 -3.608 7.342 1.00 0.00 C ATOM 97 C4' DT A 4 -2.162 -2.848 6.632 1.00 0.00 C ATOM 98 O4' DT A 4 -2.438 -2.750 5.252 1.00 0.00 O ATOM 99 C3' DT A 4 -2.048 -1.402 7.140 1.00 0.00 C ATOM 100 O3' DT A 4 -0.845 -1.268 7.880 1.00 0.00 O ATOM 101 C2' DT A 4 -2.054 -0.559 5.859 1.00 0.00 C ATOM 102 C1' DT A 4 -1.760 -1.602 4.789 1.00 0.00 C ATOM 103 N1 DT A 4 -2.303 -1.297 3.438 1.00 0.00 N ATOM 104 C2 DT A 4 -1.415 -1.283 2.363 1.00 0.00 C ATOM 105 O2 DT A 4 -0.195 -1.255 2.496 1.00 0.00 O ATOM 106 N3 DT A 4 -1.984 -1.302 1.098 1.00 0.00 N ATOM 107 C4 DT A 4 -3.340 -1.283 0.810 1.00 0.00 C ATOM 108 O4 DT A 4 -3.719 -1.318 -0.359 1.00 0.00 O ATOM 109 C5 DT A 4 -4.196 -1.220 1.979 1.00 0.00 C ATOM 110 C7 DT A 4 -5.701 -1.161 1.804 1.00 0.00 C ATOM 111 C6 DT A 4 -3.662 -1.230 3.227 1.00 0.00 C ATOM 0 H5' DT A 4 -3.090 -3.626 8.413 1.00 0.00 H new ATOM 0 H5'' DT A 4 -4.228 -3.070 7.201 1.00 0.00 H new ATOM 0 H4' DT A 4 -1.243 -3.400 6.830 1.00 0.00 H new ATOM 0 H3' DT A 4 -2.850 -1.093 7.811 1.00 0.00 H new ATOM 0 H2' DT A 4 -3.014 -0.069 5.698 1.00 0.00 H new ATOM 0 H2'' DT A 4 -1.297 0.225 5.883 1.00 0.00 H new ATOM 0 H1' DT A 4 -0.680 -1.682 4.662 1.00 0.00 H new ATOM 0 H3 DT A 4 -1.344 -1.333 0.304 1.00 0.00 H new ATOM 0 H71 DT A 4 -6.185 -1.635 2.658 1.00 0.00 H new ATOM 0 H72 DT A 4 -6.019 -0.121 1.738 1.00 0.00 H new ATOM 0 H73 DT A 4 -5.982 -1.685 0.890 1.00 0.00 H new ATOM 0 H6 DT A 4 -4.323 -1.184 4.080 1.00 0.00 H new ATOM 124 P DA A 5 -0.487 0.076 8.705 1.00 0.00 P ATOM 125 OP1 DA A 5 0.350 -0.308 9.863 1.00 0.00 O ATOM 126 OP2 DA A 5 -1.737 0.835 8.928 1.00 0.00 O ATOM 127 O5' DA A 5 0.424 0.923 7.679 1.00 0.00 O ATOM 128 C5' DA A 5 1.790 0.625 7.474 1.00 0.00 C ATOM 129 C4' DA A 5 2.540 1.586 6.566 1.00 0.00 C ATOM 130 O4' DA A 5 1.936 1.508 5.282 1.00 0.00 O ATOM 131 C3' DA A 5 2.356 2.977 7.148 1.00 0.00 C ATOM 132 O3' DA A 5 3.415 3.848 6.828 1.00 0.00 O ATOM 133 C2' DA A 5 1.144 3.390 6.353 1.00 0.00 C ATOM 134 C1' DA A 5 1.351 2.756 4.977 1.00 0.00 C ATOM 135 N9 DA A 5 0.081 2.495 4.246 1.00 0.00 N ATOM 136 C8 DA A 5 -1.236 2.641 4.634 1.00 0.00 C ATOM 137 N7 DA A 5 -2.108 2.436 3.686 1.00 0.00 N ATOM 138 C5 DA A 5 -1.325 2.100 2.595 1.00 0.00 C ATOM 139 C6 DA A 5 -1.629 1.785 1.256 1.00 0.00 C ATOM 140 N6 DA A 5 -2.872 1.796 0.762 1.00 0.00 N ATOM 141 N1 DA A 5 -0.615 1.442 0.442 1.00 0.00 N ATOM 142 C2 DA A 5 0.626 1.429 0.918 1.00 0.00 C ATOM 143 N3 DA A 5 1.043 1.732 2.140 1.00 0.00 N ATOM 144 C4 DA A 5 0.003 2.071 2.944 1.00 0.00 C ATOM 0 H5' DA A 5 1.866 -0.378 7.054 1.00 0.00 H new ATOM 0 H5'' DA A 5 2.289 0.604 8.443 1.00 0.00 H new ATOM 0 H4' DA A 5 3.602 1.353 6.487 1.00 0.00 H new ATOM 0 H3' DA A 5 2.290 2.999 8.236 1.00 0.00 H new ATOM 0 H2' DA A 5 0.225 3.035 6.819 1.00 0.00 H new ATOM 0 H2'' DA A 5 1.067 4.475 6.282 1.00 0.00 H new ATOM 0 H1' DA A 5 1.938 3.415 4.338 1.00 0.00 H new ATOM 0 H8 DA A 5 -1.521 2.904 5.642 1.00 0.00 H new ATOM 0 H61 DA A 5 -3.034 1.559 -0.217 1.00 0.00 H new ATOM 0 H62 DA A 5 -3.658 2.041 1.364 1.00 0.00 H new ATOM 0 H2 DA A 5 1.394 1.133 0.219 1.00 0.00 H new ATOM 156 P DG A 6 4.843 3.872 7.597 1.00 0.00 P ATOM 157 OP1 DG A 6 5.623 2.686 7.178 1.00 0.00 O ATOM 158 OP2 DG A 6 4.611 4.148 9.031 1.00 0.00 O ATOM 159 O5' DG A 6 5.499 5.185 6.908 1.00 0.00 O ATOM 160 C5' DG A 6 4.923 5.656 5.708 1.00 0.00 C ATOM 161 C4' DG A 6 5.692 6.641 4.843 1.00 0.00 C ATOM 162 O4' DG A 6 4.752 7.094 3.886 1.00 0.00 O ATOM 163 C3' DG A 6 6.183 7.843 5.634 1.00 0.00 C ATOM 164 O3' DG A 6 7.443 8.176 5.058 1.00 0.00 O ATOM 165 C2' DG A 6 4.978 8.782 5.500 1.00 0.00 C ATOM 166 C1' DG A 6 4.473 8.464 4.094 1.00 0.00 C ATOM 167 N9 DG A 6 3.032 8.678 3.815 1.00 0.00 N ATOM 168 C8 DG A 6 1.975 9.020 4.629 1.00 0.00 C ATOM 169 N7 DG A 6 0.829 9.099 4.009 1.00 0.00 N ATOM 170 C5 DG A 6 1.130 8.748 2.698 1.00 0.00 C ATOM 171 C6 DG A 6 0.271 8.529 1.578 1.00 0.00 C ATOM 172 O6 DG A 6 -0.948 8.668 1.512 1.00 0.00 O ATOM 173 N1 DG A 6 0.974 8.104 0.455 1.00 0.00 N ATOM 174 C2 DG A 6 2.331 7.862 0.415 1.00 0.00 C ATOM 175 N2 DG A 6 2.856 7.447 -0.740 1.00 0.00 N ATOM 176 N3 DG A 6 3.129 8.032 1.475 1.00 0.00 N ATOM 177 C4 DG A 6 2.472 8.480 2.577 1.00 0.00 C ATOM 0 H5' DG A 6 3.971 6.121 5.964 1.00 0.00 H new ATOM 0 H5'' DG A 6 4.698 4.786 5.091 1.00 0.00 H new ATOM 0 H4' DG A 6 6.571 6.161 4.414 1.00 0.00 H new ATOM 0 H3' DG A 6 6.419 7.785 6.697 1.00 0.00 H new ATOM 0 H2' DG A 6 4.221 8.583 6.259 1.00 0.00 H new ATOM 0 H2'' DG A 6 5.265 9.829 5.602 1.00 0.00 H new ATOM 0 H1' DG A 6 4.977 9.165 3.429 1.00 0.00 H new ATOM 0 H8 DG A 6 2.085 9.206 5.687 1.00 0.00 H new ATOM 0 H1 DG A 6 0.445 7.960 -0.405 1.00 0.00 H new ATOM 0 H21 DG A 6 3.856 7.258 -0.807 1.00 0.00 H new ATOM 0 H22 DG A 6 2.257 7.319 -1.556 1.00 0.00 H new ATOM 189 P DC A 7 8.007 9.657 4.738 1.00 0.00 P ATOM 190 OP1 DC A 7 9.478 9.560 4.616 1.00 0.00 O ATOM 191 OP2 DC A 7 7.419 10.634 5.680 1.00 0.00 O ATOM 192 O5' DC A 7 7.405 9.910 3.264 1.00 0.00 O ATOM 193 C5' DC A 7 7.712 9.028 2.194 1.00 0.00 C ATOM 194 C4' DC A 7 7.066 9.475 0.877 1.00 0.00 C ATOM 195 O4' DC A 7 5.657 9.539 1.087 1.00 0.00 O ATOM 196 C3' DC A 7 7.543 10.872 0.444 1.00 0.00 C ATOM 197 O3' DC A 7 7.691 10.879 -0.971 1.00 0.00 O ATOM 198 C2' DC A 7 6.352 11.699 0.921 1.00 0.00 C ATOM 199 C1' DC A 7 5.215 10.761 0.541 1.00 0.00 C ATOM 200 N1 DC A 7 3.858 11.169 1.027 1.00 0.00 N ATOM 201 C2 DC A 7 2.776 11.066 0.141 1.00 0.00 C ATOM 202 O2 DC A 7 2.919 10.705 -1.026 1.00 0.00 O ATOM 203 N3 DC A 7 1.528 11.377 0.590 1.00 0.00 N ATOM 204 C4 DC A 7 1.324 11.817 1.837 1.00 0.00 C ATOM 205 N4 DC A 7 0.072 12.076 2.226 1.00 0.00 N ATOM 206 C5 DC A 7 2.420 11.992 2.745 1.00 0.00 C ATOM 207 C6 DC A 7 3.654 11.663 2.298 1.00 0.00 C ATOM 0 H5' DC A 7 7.370 8.023 2.443 1.00 0.00 H new ATOM 0 H5'' DC A 7 8.793 8.974 2.067 1.00 0.00 H new ATOM 0 H4' DC A 7 7.342 8.764 0.098 1.00 0.00 H new ATOM 0 H3' DC A 7 8.499 11.222 0.832 1.00 0.00 H new ATOM 0 H2' DC A 7 6.386 11.901 1.992 1.00 0.00 H new ATOM 0 H2'' DC A 7 6.284 12.663 0.417 1.00 0.00 H new ATOM 0 H1' DC A 7 5.042 10.737 -0.535 1.00 0.00 H new ATOM 0 H41 DC A 7 -0.109 12.412 3.172 1.00 0.00 H new ATOM 0 H42 DC A 7 -0.703 11.937 1.577 1.00 0.00 H new ATOM 0 H5 DC A 7 2.267 12.371 3.745 1.00 0.00 H new ATOM 0 H6 DC A 7 4.502 11.791 2.954 1.00 0.00 H new ATOM 219 P DG A 8 8.279 12.145 -1.795 1.00 0.00 P ATOM 220 OP1 DG A 8 9.576 11.744 -2.384 1.00 0.00 O ATOM 221 OP2 DG A 8 8.207 13.349 -0.937 1.00 0.00 O ATOM 222 O5' DG A 8 7.212 12.322 -3.001 1.00 0.00 O ATOM 223 C5' DG A 8 5.823 12.388 -2.740 1.00 0.00 C ATOM 224 C4' DG A 8 5.133 13.590 -3.341 1.00 0.00 C ATOM 225 O4' DG A 8 3.828 13.384 -2.863 1.00 0.00 O ATOM 226 C3' DG A 8 5.530 14.945 -2.769 1.00 0.00 C ATOM 227 O3' DG A 8 6.519 15.579 -3.552 1.00 0.00 O ATOM 228 C2' DG A 8 4.197 15.694 -2.843 1.00 0.00 C ATOM 229 C1' DG A 8 3.153 14.586 -3.040 1.00 0.00 C ATOM 230 N9 DG A 8 2.122 14.595 -1.983 1.00 0.00 N ATOM 231 C8 DG A 8 2.319 14.499 -0.629 1.00 0.00 C ATOM 232 N7 DG A 8 1.221 14.502 0.072 1.00 0.00 N ATOM 233 C5 DG A 8 0.218 14.595 -0.887 1.00 0.00 C ATOM 234 C6 DG A 8 -1.199 14.622 -0.728 1.00 0.00 C ATOM 235 O6 DG A 8 -1.845 14.552 0.314 1.00 0.00 O ATOM 236 N1 DG A 8 -1.867 14.745 -1.943 1.00 0.00 N ATOM 237 C2 DG A 8 -1.246 14.803 -3.177 1.00 0.00 C ATOM 238 N2 DG A 8 -2.035 14.888 -4.254 1.00 0.00 N ATOM 239 N3 DG A 8 0.089 14.770 -3.330 1.00 0.00 N ATOM 240 C4 DG A 8 0.761 14.667 -2.150 1.00 0.00 C ATOM 0 H5' DG A 8 5.668 12.397 -1.661 1.00 0.00 H new ATOM 0 H5'' DG A 8 5.350 11.483 -3.123 1.00 0.00 H new ATOM 0 H4' DG A 8 5.336 13.641 -4.411 1.00 0.00 H new ATOM 0 H3' DG A 8 5.969 14.895 -1.772 1.00 0.00 H new ATOM 0 H2' DG A 8 4.008 16.262 -1.932 1.00 0.00 H new ATOM 0 H2'' DG A 8 4.185 16.404 -3.670 1.00 0.00 H new ATOM 0 HO3' DG A 8 6.746 16.445 -3.154 1.00 0.00 H new ATOM 0 H1' DG A 8 2.684 14.723 -4.014 1.00 0.00 H new ATOM 0 H8 DG A 8 3.300 14.427 -0.183 1.00 0.00 H new ATOM 0 H1 DG A 8 -2.886 14.796 -1.921 1.00 0.00 H new ATOM 0 H21 DG A 8 -1.623 14.933 -5.186 1.00 0.00 H new ATOM 0 H22 DG A 8 -3.049 14.908 -4.143 1.00 0.00 H new TER 253 DG A 8 ATOM 254 O5' DC B 1 -11.522 16.797 -2.535 1.00 0.00 O ATOM 255 C5' DC B 1 -10.981 15.496 -2.628 1.00 0.00 C ATOM 256 C4' DC B 1 -9.838 15.469 -3.650 1.00 0.00 C ATOM 257 O4' DC B 1 -8.808 16.312 -3.159 1.00 0.00 O ATOM 258 C3' DC B 1 -9.261 14.053 -3.799 1.00 0.00 C ATOM 259 O3' DC B 1 -9.257 13.714 -5.172 1.00 0.00 O ATOM 260 C2' DC B 1 -7.857 14.199 -3.223 1.00 0.00 C ATOM 261 C1' DC B 1 -7.557 15.679 -3.359 1.00 0.00 C ATOM 262 N1 DC B 1 -6.615 16.062 -2.274 1.00 0.00 N ATOM 263 C2 DC B 1 -5.247 15.914 -2.511 1.00 0.00 C ATOM 264 O2 DC B 1 -4.822 15.628 -3.629 1.00 0.00 O ATOM 265 N3 DC B 1 -4.383 16.089 -1.471 1.00 0.00 N ATOM 266 C4 DC B 1 -4.827 16.375 -0.238 1.00 0.00 C ATOM 267 N4 DC B 1 -3.937 16.490 0.753 1.00 0.00 N ATOM 268 C5 DC B 1 -6.231 16.483 0.041 1.00 0.00 C ATOM 269 C6 DC B 1 -7.077 16.310 -1.001 1.00 0.00 C ATOM 0 H5' DC B 1 -11.759 14.791 -2.923 1.00 0.00 H new ATOM 0 H5'' DC B 1 -10.614 15.176 -1.653 1.00 0.00 H new ATOM 0 H4' DC B 1 -10.215 15.797 -4.619 1.00 0.00 H new ATOM 0 H3' DC B 1 -9.818 13.263 -3.295 1.00 0.00 H new ATOM 0 H2' DC B 1 -7.817 13.878 -2.182 1.00 0.00 H new ATOM 0 H2'' DC B 1 -7.136 13.593 -3.771 1.00 0.00 H new ATOM 0 HO5' DC B 1 -10.801 17.457 -2.604 1.00 0.00 H new ATOM 0 H1' DC B 1 -7.111 15.950 -4.316 1.00 0.00 H new ATOM 0 H41 DC B 1 -4.252 16.707 1.699 1.00 0.00 H new ATOM 0 H42 DC B 1 -2.943 16.361 0.563 1.00 0.00 H new ATOM 0 H5 DC B 1 -6.595 16.693 1.036 1.00 0.00 H new ATOM 0 H6 DC B 1 -8.142 16.368 -0.830 1.00 0.00 H new ATOM 282 P DG B 2 -8.808 12.257 -5.700 1.00 0.00 P ATOM 283 OP1 DG B 2 -9.245 12.125 -7.107 1.00 0.00 O ATOM 284 OP2 DG B 2 -9.223 11.243 -4.705 1.00 0.00 O ATOM 285 O5' DG B 2 -7.201 12.351 -5.681 1.00 0.00 O ATOM 286 C5' DG B 2 -6.516 13.432 -6.285 1.00 0.00 C ATOM 287 C4' DG B 2 -5.136 12.997 -6.800 1.00 0.00 C ATOM 288 O4' DG B 2 -4.268 12.975 -5.678 1.00 0.00 O ATOM 289 C3' DG B 2 -5.130 11.596 -7.419 1.00 0.00 C ATOM 290 O3' DG B 2 -4.148 11.567 -8.445 1.00 0.00 O ATOM 291 C2' DG B 2 -4.726 10.755 -6.215 1.00 0.00 C ATOM 292 C1' DG B 2 -3.719 11.681 -5.528 1.00 0.00 C ATOM 293 N9 DG B 2 -3.597 11.483 -4.058 1.00 0.00 N ATOM 294 C8 DG B 2 -4.593 11.330 -3.119 1.00 0.00 C ATOM 295 N7 DG B 2 -4.163 11.237 -1.892 1.00 0.00 N ATOM 296 C5 DG B 2 -2.783 11.341 -2.011 1.00 0.00 C ATOM 297 C6 DG B 2 -1.773 11.291 -1.004 1.00 0.00 C ATOM 298 O6 DG B 2 -1.917 11.181 0.211 1.00 0.00 O ATOM 299 N1 DG B 2 -0.491 11.384 -1.534 1.00 0.00 N ATOM 300 C2 DG B 2 -0.209 11.556 -2.874 1.00 0.00 C ATOM 301 N2 DG B 2 1.081 11.592 -3.224 1.00 0.00 N ATOM 302 N3 DG B 2 -1.162 11.642 -3.819 1.00 0.00 N ATOM 303 C4 DG B 2 -2.426 11.513 -3.329 1.00 0.00 C ATOM 0 H5' DG B 2 -6.399 14.241 -5.564 1.00 0.00 H new ATOM 0 H5'' DG B 2 -7.108 13.825 -7.111 1.00 0.00 H new ATOM 0 H4' DG B 2 -4.831 13.695 -7.579 1.00 0.00 H new ATOM 0 H3' DG B 2 -6.060 11.262 -7.880 1.00 0.00 H new ATOM 0 H2' DG B 2 -5.575 10.522 -5.573 1.00 0.00 H new ATOM 0 H2'' DG B 2 -4.278 9.806 -6.508 1.00 0.00 H new ATOM 0 H1' DG B 2 -2.738 11.501 -5.968 1.00 0.00 H new ATOM 0 H8 DG B 2 -5.641 11.290 -3.377 1.00 0.00 H new ATOM 0 H1 DG B 2 0.296 11.321 -0.888 1.00 0.00 H new ATOM 0 H21 DG B 2 1.341 11.717 -4.202 1.00 0.00 H new ATOM 0 H22 DG B 2 1.805 11.494 -2.513 1.00 0.00 H new ATOM 315 P DC B 3 -3.752 10.217 -9.249 1.00 0.00 P ATOM 316 OP1 DC B 3 -3.196 10.612 -10.561 1.00 0.00 O ATOM 317 OP2 DC B 3 -4.898 9.283 -9.191 1.00 0.00 O ATOM 318 O5' DC B 3 -2.553 9.599 -8.356 1.00 0.00 O ATOM 319 C5' DC B 3 -1.299 10.249 -8.273 1.00 0.00 C ATOM 320 C4' DC B 3 -0.315 9.513 -7.354 1.00 0.00 C ATOM 321 O4' DC B 3 -0.775 9.728 -6.040 1.00 0.00 O ATOM 322 C3' DC B 3 -0.213 7.984 -7.528 1.00 0.00 C ATOM 323 O3' DC B 3 1.007 7.620 -8.148 1.00 0.00 O ATOM 324 C2' DC B 3 -0.292 7.476 -6.086 1.00 0.00 C ATOM 325 C1' DC B 3 -0.150 8.746 -5.258 1.00 0.00 C ATOM 326 N1 DC B 3 -0.877 8.578 -3.990 1.00 0.00 N ATOM 327 C2 DC B 3 -0.171 8.281 -2.827 1.00 0.00 C ATOM 328 O2 DC B 3 1.057 8.294 -2.802 1.00 0.00 O ATOM 329 N3 DC B 3 -0.883 7.971 -1.706 1.00 0.00 N ATOM 330 C4 DC B 3 -2.218 7.878 -1.730 1.00 0.00 C ATOM 331 N4 DC B 3 -2.864 7.710 -0.574 1.00 0.00 N ATOM 332 C5 DC B 3 -2.932 8.045 -2.963 1.00 0.00 C ATOM 333 C6 DC B 3 -2.230 8.431 -4.032 1.00 0.00 C ATOM 0 H5' DC B 3 -1.444 11.265 -7.906 1.00 0.00 H new ATOM 0 H5'' DC B 3 -0.868 10.329 -9.271 1.00 0.00 H new ATOM 0 H4' DC B 3 0.672 9.906 -7.596 1.00 0.00 H new ATOM 0 H3' DC B 3 -0.987 7.565 -8.170 1.00 0.00 H new ATOM 0 H2' DC B 3 -1.238 6.971 -5.889 1.00 0.00 H new ATOM 0 H2'' DC B 3 0.502 6.762 -5.867 1.00 0.00 H new ATOM 0 H1' DC B 3 0.884 8.994 -5.018 1.00 0.00 H new ATOM 0 H41 DC B 3 -3.881 7.636 -0.564 1.00 0.00 H new ATOM 0 H42 DC B 3 -2.340 7.655 0.300 1.00 0.00 H new ATOM 0 H5 DC B 3 -3.995 7.866 -3.025 1.00 0.00 H new ATOM 0 H6 DC B 3 -2.751 8.632 -4.956 1.00 0.00 H new ATOM 345 P DT B 4 1.188 6.225 -8.954 1.00 0.00 P ATOM 346 OP1 DT B 4 2.444 6.322 -9.730 1.00 0.00 O ATOM 347 OP2 DT B 4 -0.078 5.931 -9.661 1.00 0.00 O ATOM 348 O5' DT B 4 1.402 5.077 -7.835 1.00 0.00 O ATOM 349 C5' DT B 4 1.424 3.712 -8.219 1.00 0.00 C ATOM 350 C4' DT B 4 1.901 2.809 -7.077 1.00 0.00 C ATOM 351 O4' DT B 4 0.963 2.857 -6.025 1.00 0.00 O ATOM 352 C3' DT B 4 1.926 1.336 -7.492 1.00 0.00 C ATOM 353 O3' DT B 4 3.191 0.987 -8.028 1.00 0.00 O ATOM 354 C2' DT B 4 1.588 0.607 -6.189 1.00 0.00 C ATOM 355 C1' DT B 4 1.210 1.723 -5.220 1.00 0.00 C ATOM 356 N1 DT B 4 -0.027 1.446 -4.444 1.00 0.00 N ATOM 357 C2 DT B 4 0.055 1.430 -3.054 1.00 0.00 C ATOM 358 O2 DT B 4 1.117 1.494 -2.438 1.00 0.00 O ATOM 359 N3 DT B 4 -1.147 1.339 -2.373 1.00 0.00 N ATOM 360 C4 DT B 4 -2.409 1.249 -2.936 1.00 0.00 C ATOM 361 O4 DT B 4 -3.400 1.217 -2.210 1.00 0.00 O ATOM 362 C5 DT B 4 -2.406 1.202 -4.387 1.00 0.00 C ATOM 363 C7 DT B 4 -3.716 1.048 -5.135 1.00 0.00 C ATOM 364 C6 DT B 4 -1.241 1.301 -5.078 1.00 0.00 C ATOM 0 H5' DT B 4 2.080 3.587 -9.080 1.00 0.00 H new ATOM 0 H5'' DT B 4 0.426 3.406 -8.532 1.00 0.00 H new ATOM 0 H4' DT B 4 2.894 3.160 -6.797 1.00 0.00 H new ATOM 0 H3' DT B 4 1.226 1.080 -8.287 1.00 0.00 H new ATOM 0 H2' DT B 4 0.766 -0.095 -6.328 1.00 0.00 H new ATOM 0 H2'' DT B 4 2.439 0.033 -5.822 1.00 0.00 H new ATOM 0 H1' DT B 4 2.015 1.845 -4.496 1.00 0.00 H new ATOM 0 H3 DT B 4 -1.098 1.338 -1.354 1.00 0.00 H new ATOM 0 H71 DT B 4 -3.641 1.540 -6.105 1.00 0.00 H new ATOM 0 H72 DT B 4 -3.929 -0.011 -5.281 1.00 0.00 H new ATOM 0 H73 DT B 4 -4.520 1.504 -4.558 1.00 0.00 H new ATOM 0 H6 DT B 4 -1.267 1.265 -6.157 1.00 0.00 H new ATOM 377 P DA B 5 3.565 -0.529 -8.456 1.00 0.00 P ATOM 378 OP1 DA B 5 4.650 -0.471 -9.460 1.00 0.00 O ATOM 379 OP2 DA B 5 2.311 -1.249 -8.770 1.00 0.00 O ATOM 380 O5' DA B 5 4.170 -1.152 -7.096 1.00 0.00 O ATOM 381 C5' DA B 5 5.352 -0.634 -6.515 1.00 0.00 C ATOM 382 C4' DA B 5 5.739 -1.227 -5.169 1.00 0.00 C ATOM 383 O4' DA B 5 4.616 -1.059 -4.316 1.00 0.00 O ATOM 384 C3' DA B 5 6.038 -2.701 -5.368 1.00 0.00 C ATOM 385 O3' DA B 5 6.997 -3.126 -4.416 1.00 0.00 O ATOM 386 C2' DA B 5 4.652 -3.238 -5.108 1.00 0.00 C ATOM 387 C1' DA B 5 4.101 -2.333 -4.008 1.00 0.00 C ATOM 388 N9 DA B 5 2.620 -2.242 -3.981 1.00 0.00 N ATOM 389 C8 DA B 5 1.704 -2.459 -4.983 1.00 0.00 C ATOM 390 N7 DA B 5 0.458 -2.341 -4.618 1.00 0.00 N ATOM 391 C5 DA B 5 0.547 -2.009 -3.275 1.00 0.00 C ATOM 392 C6 DA B 5 -0.424 -1.771 -2.283 1.00 0.00 C ATOM 393 N6 DA B 5 -1.739 -1.856 -2.518 1.00 0.00 N ATOM 394 N1 DA B 5 -0.006 -1.440 -1.048 1.00 0.00 N ATOM 395 C2 DA B 5 1.301 -1.371 -0.809 1.00 0.00 C ATOM 396 N3 DA B 5 2.312 -1.596 -1.641 1.00 0.00 N ATOM 397 C4 DA B 5 1.860 -1.919 -2.882 1.00 0.00 C ATOM 0 H5' DA B 5 5.235 0.443 -6.397 1.00 0.00 H new ATOM 0 H5'' DA B 5 6.176 -0.791 -7.211 1.00 0.00 H new ATOM 0 H4' DA B 5 6.618 -0.747 -4.738 1.00 0.00 H new ATOM 0 H3' DA B 5 6.467 -3.010 -6.321 1.00 0.00 H new ATOM 0 H2' DA B 5 4.034 -3.197 -6.005 1.00 0.00 H new ATOM 0 H2'' DA B 5 4.682 -4.280 -4.789 1.00 0.00 H new ATOM 0 H1' DA B 5 4.388 -2.728 -3.034 1.00 0.00 H new ATOM 0 H8 DA B 5 1.994 -2.708 -5.993 1.00 0.00 H new ATOM 0 H61 DA B 5 -2.404 -1.674 -1.766 1.00 0.00 H new ATOM 0 H62 DA B 5 -2.076 -2.102 -3.449 1.00 0.00 H new ATOM 0 H2 DA B 5 1.578 -1.095 0.198 1.00 0.00 H new ATOM 409 P DG B 6 8.001 -4.362 -4.715 1.00 0.00 P ATOM 410 OP1 DG B 6 9.281 -3.813 -5.212 1.00 0.00 O ATOM 411 OP2 DG B 6 7.269 -5.370 -5.515 1.00 0.00 O ATOM 412 O5' DG B 6 8.244 -4.985 -3.247 1.00 0.00 O ATOM 413 C5' DG B 6 7.139 -5.188 -2.398 1.00 0.00 C ATOM 414 C4' DG B 6 7.357 -6.090 -1.185 1.00 0.00 C ATOM 415 O4' DG B 6 6.062 -6.529 -0.802 1.00 0.00 O ATOM 416 C3' DG B 6 8.178 -7.330 -1.491 1.00 0.00 C ATOM 417 O3' DG B 6 8.886 -7.585 -0.284 1.00 0.00 O ATOM 418 C2' DG B 6 7.085 -8.292 -1.963 1.00 0.00 C ATOM 419 C1' DG B 6 5.921 -7.917 -1.052 1.00 0.00 C ATOM 420 N9 DG B 6 4.545 -8.188 -1.570 1.00 0.00 N ATOM 421 C8 DG B 6 4.079 -8.505 -2.832 1.00 0.00 C ATOM 422 N7 DG B 6 2.785 -8.631 -2.916 1.00 0.00 N ATOM 423 C5 DG B 6 2.338 -8.358 -1.633 1.00 0.00 C ATOM 424 C6 DG B 6 1.007 -8.234 -1.133 1.00 0.00 C ATOM 425 O6 DG B 6 -0.050 -8.393 -1.739 1.00 0.00 O ATOM 426 N1 DG B 6 0.982 -7.883 0.212 1.00 0.00 N ATOM 427 C2 DG B 6 2.101 -7.634 0.980 1.00 0.00 C ATOM 428 N2 DG B 6 1.911 -7.301 2.259 1.00 0.00 N ATOM 429 N3 DG B 6 3.348 -7.725 0.501 1.00 0.00 N ATOM 430 C4 DG B 6 3.404 -8.089 -0.807 1.00 0.00 C ATOM 0 H5' DG B 6 6.327 -5.608 -2.992 1.00 0.00 H new ATOM 0 H5'' DG B 6 6.802 -4.215 -2.041 1.00 0.00 H new ATOM 0 H4' DG B 6 7.897 -5.528 -0.423 1.00 0.00 H new ATOM 0 H3' DG B 6 8.957 -7.339 -2.254 1.00 0.00 H new ATOM 0 H2' DG B 6 6.842 -8.149 -3.016 1.00 0.00 H new ATOM 0 H2'' DG B 6 7.379 -9.335 -1.842 1.00 0.00 H new ATOM 0 H1' DG B 6 5.987 -8.552 -0.169 1.00 0.00 H new ATOM 0 H8 DG B 6 4.735 -8.638 -3.680 1.00 0.00 H new ATOM 0 H1 DG B 6 0.071 -7.804 0.664 1.00 0.00 H new ATOM 0 H21 DG B 6 2.712 -7.109 2.860 1.00 0.00 H new ATOM 0 H22 DG B 6 0.965 -7.239 2.635 1.00 0.00 H new ATOM 442 P DC B 7 9.322 -9.026 0.294 1.00 0.00 P ATOM 443 OP1 DC B 7 10.516 -8.834 1.146 1.00 0.00 O ATOM 444 OP2 DC B 7 9.352 -10.022 -0.798 1.00 0.00 O ATOM 445 O5' DC B 7 8.065 -9.327 1.258 1.00 0.00 O ATOM 446 C5' DC B 7 7.728 -8.437 2.311 1.00 0.00 C ATOM 447 C4' DC B 7 6.484 -8.901 3.079 1.00 0.00 C ATOM 448 O4' DC B 7 5.414 -9.007 2.142 1.00 0.00 O ATOM 449 C3' DC B 7 6.695 -10.282 3.718 1.00 0.00 C ATOM 450 O3' DC B 7 6.034 -10.305 4.978 1.00 0.00 O ATOM 451 C2' DC B 7 5.998 -11.137 2.665 1.00 0.00 C ATOM 452 C1' DC B 7 4.797 -10.256 2.360 1.00 0.00 C ATOM 453 N1 DC B 7 3.955 -10.728 1.215 1.00 0.00 N ATOM 454 C2 DC B 7 2.562 -10.759 1.379 1.00 0.00 C ATOM 455 O2 DC B 7 2.024 -10.479 2.449 1.00 0.00 O ATOM 456 N3 DC B 7 1.784 -11.113 0.318 1.00 0.00 N ATOM 457 C4 DC B 7 2.323 -11.481 -0.851 1.00 0.00 C ATOM 458 N4 DC B 7 1.508 -11.787 -1.865 1.00 0.00 N ATOM 459 C5 DC B 7 3.746 -11.539 -1.019 1.00 0.00 C ATOM 460 C6 DC B 7 4.510 -11.162 0.031 1.00 0.00 C ATOM 0 H5' DC B 7 7.552 -7.442 1.902 1.00 0.00 H new ATOM 0 H5'' DC B 7 8.569 -8.354 2.999 1.00 0.00 H new ATOM 0 H4' DC B 7 6.272 -8.184 3.872 1.00 0.00 H new ATOM 0 H3' DC B 7 7.718 -10.593 3.931 1.00 0.00 H new ATOM 0 H2' DC B 7 6.622 -11.308 1.788 1.00 0.00 H new ATOM 0 H2'' DC B 7 5.710 -12.116 3.048 1.00 0.00 H new ATOM 0 H1' DC B 7 4.057 -10.246 3.160 1.00 0.00 H new ATOM 0 H41 DC B 7 1.897 -12.070 -2.764 1.00 0.00 H new ATOM 0 H42 DC B 7 0.497 -11.738 -1.739 1.00 0.00 H new ATOM 0 H5 DC B 7 4.189 -11.870 -1.946 1.00 0.00 H new ATOM 0 H6 DC B 7 5.585 -11.202 -0.061 1.00 0.00 H new ATOM 472 P DG B 8 6.113 -11.563 5.998 1.00 0.00 P ATOM 473 OP1 DG B 8 6.852 -11.126 7.204 1.00 0.00 O ATOM 474 OP2 DG B 8 6.571 -12.756 5.251 1.00 0.00 O ATOM 475 O5' DG B 8 4.563 -11.790 6.410 1.00 0.00 O ATOM 476 C5' DG B 8 3.561 -11.936 5.424 1.00 0.00 C ATOM 477 C4' DG B 8 2.735 -13.193 5.557 1.00 0.00 C ATOM 478 O4' DG B 8 1.899 -13.055 4.437 1.00 0.00 O ATOM 479 C3' DG B 8 3.469 -14.505 5.318 1.00 0.00 C ATOM 480 O3' DG B 8 3.898 -15.097 6.525 1.00 0.00 O ATOM 481 C2' DG B 8 2.368 -15.336 4.654 1.00 0.00 C ATOM 482 C1' DG B 8 1.319 -14.300 4.226 1.00 0.00 C ATOM 483 N9 DG B 8 1.045 -14.346 2.777 1.00 0.00 N ATOM 484 C8 DG B 8 1.949 -14.203 1.756 1.00 0.00 C ATOM 485 N7 DG B 8 1.424 -14.255 0.566 1.00 0.00 N ATOM 486 C5 DG B 8 0.067 -14.432 0.813 1.00 0.00 C ATOM 487 C6 DG B 8 -1.023 -14.543 -0.102 1.00 0.00 C ATOM 488 O6 DG B 8 -0.990 -14.484 -1.328 1.00 0.00 O ATOM 489 N1 DG B 8 -2.239 -14.744 0.544 1.00 0.00 N ATOM 490 C2 DG B 8 -2.399 -14.799 1.917 1.00 0.00 C ATOM 491 N2 DG B 8 -3.641 -14.970 2.380 1.00 0.00 N ATOM 492 N3 DG B 8 -1.376 -14.684 2.781 1.00 0.00 N ATOM 493 C4 DG B 8 -0.174 -14.506 2.166 1.00 0.00 C ATOM 0 H5' DG B 8 4.032 -11.927 4.441 1.00 0.00 H new ATOM 0 H5'' DG B 8 2.897 -11.073 5.467 1.00 0.00 H new ATOM 0 H4' DG B 8 2.317 -13.259 6.561 1.00 0.00 H new ATOM 0 H3' DG B 8 4.381 -14.403 4.730 1.00 0.00 H new ATOM 0 H2' DG B 8 2.750 -15.892 3.798 1.00 0.00 H new ATOM 0 H2'' DG B 8 1.948 -16.066 5.346 1.00 0.00 H new ATOM 0 HO3' DG B 8 4.363 -15.937 6.330 1.00 0.00 H new ATOM 0 H1' DG B 8 0.400 -14.491 4.780 1.00 0.00 H new ATOM 0 H8 DG B 8 3.006 -14.060 1.925 1.00 0.00 H new ATOM 0 H1 DG B 8 -3.071 -14.859 -0.035 1.00 0.00 H new ATOM 0 H21 DG B 8 -3.809 -15.017 3.385 1.00 0.00 H new ATOM 0 H22 DG B 8 -4.421 -15.054 1.728 1.00 0.00 H new TER 506 DG B 8 HETATM 507 C1 TOT A 9 -4.934 -4.400 3.832 1.00 0.00 C HETATM 508 C2 TOT A 9 -6.328 -4.548 3.827 1.00 0.00 C HETATM 509 C3 TOT A 9 -6.988 -4.793 2.615 1.00 0.00 C HETATM 510 C4 TOT A 9 -6.264 -4.812 1.413 1.00 0.00 C HETATM 511 N5 TOT A 9 -4.019 -4.613 0.295 1.00 0.00 N HETATM 512 C6 TOT A 9 -4.480 -4.557 -1.117 1.00 0.00 C HETATM 513 C7 TOT A 9 -2.729 -4.612 0.725 1.00 0.00 C HETATM 514 C8 TOT A 9 -1.614 -4.637 -0.231 1.00 0.00 C HETATM 515 S9 TOT A 9 -2.534 -4.584 2.362 1.00 0.00 S HETATM 516 C10 TOT A 9 -4.202 -4.524 2.631 1.00 0.00 C HETATM 517 C11 TOT A 9 -4.856 -4.671 1.402 1.00 0.00 C HETATM 518 C12 TOT A 9 2.094 -4.829 -0.941 1.00 0.00 C HETATM 519 C13 TOT A 9 2.975 -5.281 -1.932 1.00 0.00 C HETATM 520 C14 TOT A 9 2.536 -5.504 -3.238 1.00 0.00 C HETATM 521 C15 TOT A 9 1.177 -5.391 -3.527 1.00 0.00 C HETATM 522 C16 TOT A 9 0.250 -5.170 -2.489 1.00 0.00 C HETATM 523 C17 TOT A 9 0.692 -4.847 -1.176 1.00 0.00 C HETATM 524 C18 TOT A 9 -0.198 -4.533 -0.099 1.00 0.00 C HETATM 525 C19 TOT A 9 0.375 -4.099 1.117 1.00 0.00 C HETATM 526 C20 TOT A 9 1.759 -3.987 1.270 1.00 0.00 C HETATM 527 N21 TOT A 9 2.610 -4.359 0.262 1.00 0.00 N HETATM 528 C22 TOT A 9 4.056 -4.191 0.561 1.00 0.00 C HETATM 529 C23 TOT A 9 4.534 -4.799 1.894 1.00 0.00 C HETATM 530 C24 TOT A 9 6.024 -4.540 2.159 1.00 0.00 C HETATM 531 N25 TOT A 9 6.367 -3.365 3.017 1.00 0.00 N HETATM 532 C26 TOT A 9 5.777 -2.107 2.465 1.00 0.00 C HETATM 533 C27 TOT A 9 6.395 -0.814 3.030 1.00 0.00 C HETATM 534 C28 TOT A 9 7.852 -3.289 3.027 1.00 0.00 C HETATM 535 C29 TOT A 9 5.908 -3.594 4.415 1.00 0.00 C HETATM 536 C31 TOT A 9 -1.987 4.458 -5.689 1.00 0.00 C HETATM 537 C32 TOT A 9 -3.157 4.535 -6.453 1.00 0.00 C HETATM 538 C33 TOT A 9 -4.395 4.610 -5.803 1.00 0.00 C HETATM 539 C34 TOT A 9 -4.448 4.625 -4.400 1.00 0.00 C HETATM 540 N35 TOT A 9 -3.167 4.619 -2.228 1.00 0.00 N HETATM 541 C36 TOT A 9 -4.315 4.591 -1.283 1.00 0.00 C HETATM 542 C37 TOT A 9 -1.852 4.652 -1.881 1.00 0.00 C HETATM 543 C38 TOT A 9 -1.448 4.673 -0.469 1.00 0.00 C HETATM 544 S39 TOT A 9 -0.788 4.669 -3.140 1.00 0.00 S HETATM 545 C40 TOT A 9 -2.038 4.567 -4.282 1.00 0.00 C HETATM 546 C41 TOT A 9 -3.268 4.616 -3.614 1.00 0.00 C HETATM 547 C42 TOT A 9 1.161 5.156 2.211 1.00 0.00 C HETATM 548 C43 TOT A 9 1.306 5.762 3.472 1.00 0.00 C HETATM 549 C44 TOT A 9 0.192 6.051 4.255 1.00 0.00 C HETATM 550 C45 TOT A 9 -1.083 5.823 3.733 1.00 0.00 C HETATM 551 C46 TOT A 9 -1.238 5.475 2.375 1.00 0.00 C HETATM 552 C47 TOT A 9 -0.111 5.117 1.585 1.00 0.00 C HETATM 553 C48 TOT A 9 -0.198 4.720 0.212 1.00 0.00 C HETATM 554 C49 TOT A 9 1.004 4.362 -0.446 1.00 0.00 C HETATM 555 C50 TOT A 9 2.205 4.244 0.268 1.00 0.00 C HETATM 556 N51 TOT A 9 2.268 4.604 1.583 1.00 0.00 N HETATM 557 C52 TOT A 9 3.569 4.378 2.246 1.00 0.00 C HETATM 558 C53 TOT A 9 4.256 3.025 1.978 1.00 0.00 C HETATM 559 C54 TOT A 9 5.303 2.856 3.083 1.00 0.00 C HETATM 560 N55 TOT A 9 6.265 1.726 2.935 1.00 0.00 N HETATM 561 C56 TOT A 9 5.546 0.433 2.718 1.00 0.00 C HETATM 562 C58 TOT A 9 7.046 1.693 4.200 1.00 0.00 C HETATM 563 C59 TOT A 9 7.199 2.003 1.813 1.00 0.00 C HETATM 0 H593 TOT A 9 6.633 2.117 0.888 1.00 0.00 H new HETATM 0 H592 TOT A 9 7.751 2.921 2.017 1.00 0.00 H new HETATM 0 H591 TOT A 9 7.899 1.174 1.710 1.00 0.00 H new HETATM 0 H583 TOT A 9 7.567 2.642 4.331 1.00 0.00 H new HETATM 0 H582 TOT A 9 6.371 1.531 5.040 1.00 0.00 H new HETATM 0 H581 TOT A 9 7.774 0.883 4.157 1.00 0.00 H new HETATM 0 H562 TOT A 9 5.213 0.383 1.681 1.00 0.00 H new HETATM 0 H561 TOT A 9 4.652 0.417 3.341 1.00 0.00 H new HETATM 0 H542 TOT A 9 5.875 3.781 3.153 1.00 0.00 H new HETATM 0 H541 TOT A 9 4.779 2.733 4.031 1.00 0.00 H new HETATM 0 H532 TOT A 9 3.533 2.210 1.998 1.00 0.00 H new HETATM 0 H531 TOT A 9 4.723 3.013 0.993 1.00 0.00 H new HETATM 0 H522 TOT A 9 4.250 5.172 1.939 1.00 0.00 H new HETATM 0 H521 TOT A 9 3.425 4.479 3.322 1.00 0.00 H new HETATM 0 H363 TOT A 9 -4.247 3.703 -0.655 1.00 0.00 H new HETATM 0 H362 TOT A 9 -4.292 5.482 -0.656 1.00 0.00 H new HETATM 0 H361 TOT A 9 -5.249 4.567 -1.845 1.00 0.00 H new HETATM 0 H293 TOT A 9 4.828 -3.738 4.424 1.00 0.00 H new HETATM 0 H292 TOT A 9 6.395 -4.482 4.817 1.00 0.00 H new HETATM 0 H291 TOT A 9 6.165 -2.730 5.028 1.00 0.00 H new HETATM 0 H283 TOT A 9 8.261 -4.212 3.439 1.00 0.00 H new HETATM 0 H282 TOT A 9 8.216 -3.154 2.009 1.00 0.00 H new HETATM 0 H281 TOT A 9 8.169 -2.446 3.641 1.00 0.00 H new HETATM 0 H272 TOT A 9 6.508 -0.911 4.110 1.00 0.00 H new HETATM 0 H271 TOT A 9 7.394 -0.682 2.615 1.00 0.00 H new HETATM 0 H262 TOT A 9 5.896 -2.109 1.382 1.00 0.00 H new HETATM 0 H261 TOT A 9 4.706 -2.103 2.668 1.00 0.00 H new HETATM 0 H242 TOT A 9 6.446 -5.432 2.622 1.00 0.00 H new HETATM 0 H241 TOT A 9 6.522 -4.414 1.198 1.00 0.00 H new HETATM 0 H232 TOT A 9 3.945 -4.382 2.711 1.00 0.00 H new HETATM 0 H231 TOT A 9 4.351 -5.874 1.885 1.00 0.00 H new HETATM 0 H222 TOT A 9 4.631 -4.639 -0.249 1.00 0.00 H new HETATM 0 H221 TOT A 9 4.287 -3.126 0.564 1.00 0.00 H new HETATM 0 H8 TOT A 9 -1.939 -4.762 -1.264 1.00 0.00 H new HETATM 0 H63 TOT A 9 -4.118 -3.640 -1.582 1.00 0.00 H new HETATM 0 H62 TOT A 9 -4.091 -5.417 -1.661 1.00 0.00 H new HETATM 0 H61 TOT A 9 -5.570 -4.573 -1.145 1.00 0.00 H new HETATM 0 H50 TOT A 9 3.095 3.862 -0.231 1.00 0.00 H new HETATM 0 H49 TOT A 9 0.995 4.176 -1.520 1.00 0.00 H new HETATM 0 H46 TOT A 9 -2.231 5.481 1.927 1.00 0.00 H new HETATM 0 H45 TOT A 9 -1.959 5.914 4.375 1.00 0.00 H new HETATM 0 H44 TOT A 9 0.313 6.450 5.262 1.00 0.00 H new HETATM 0 H43 TOT A 9 2.302 6.008 3.840 1.00 0.00 H new HETATM 0 H4 TOT A 9 -6.796 -4.938 0.470 1.00 0.00 H new HETATM 0 H38 TOT A 9 -2.298 4.647 0.213 1.00 0.00 H new HETATM 0 H34 TOT A 9 -5.418 4.644 -3.904 1.00 0.00 H new HETATM 0 H33 TOT A 9 -5.315 4.657 -6.385 1.00 0.00 H new HETATM 0 H32 TOT A 9 -3.105 4.537 -7.542 1.00 0.00 H new HETATM 0 H31 TOT A 9 -1.027 4.313 -6.185 1.00 0.00 H new HETATM 0 H3 TOT A 9 -8.064 -4.969 2.606 1.00 0.00 H new HETATM 0 H20 TOT A 9 2.167 -3.599 2.203 1.00 0.00 H new HETATM 0 H2 TOT A 9 -6.893 -4.473 4.756 1.00 0.00 H new HETATM 0 H19 TOT A 9 -0.276 -3.846 1.954 1.00 0.00 H new HETATM 0 H16 TOT A 9 -0.818 -5.247 -2.694 1.00 0.00 H new HETATM 0 H15 TOT A 9 0.831 -5.474 -4.557 1.00 0.00 H new HETATM 0 H14 TOT A 9 3.247 -5.763 -4.022 1.00 0.00 H new HETATM 0 H13 TOT A 9 4.020 -5.461 -1.679 1.00 0.00 H new HETATM 0 H1 TOT A 9 -4.414 -4.189 4.766 1.00 0.00 H new