USER MOD reduce.3.24.130724 H: found=0, std=0, add=240, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 240 hydrogens (58 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 DC O5' : rot -29:sc= 0.00057 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= 0.00461 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 -8.804 -17.030 -4.796 1.00 0.00 O ATOM 2 C5' DC A 1 -8.949 -15.785 -4.147 1.00 0.00 C ATOM 3 C4' DC A 1 -8.564 -15.906 -2.667 1.00 0.00 C ATOM 4 O4' DC A 1 -7.184 -16.238 -2.606 1.00 0.00 O ATOM 5 C3' DC A 1 -8.771 -14.575 -1.930 1.00 0.00 C ATOM 6 O3' DC A 1 -9.548 -14.817 -0.774 1.00 0.00 O ATOM 7 C2' DC A 1 -7.345 -14.156 -1.603 1.00 0.00 C ATOM 8 C1' DC A 1 -6.546 -15.443 -1.623 1.00 0.00 C ATOM 9 N1 DC A 1 -5.160 -15.112 -2.063 1.00 0.00 N ATOM 10 C2 DC A 1 -4.229 -14.752 -1.085 1.00 0.00 C ATOM 11 O2 DC A 1 -4.461 -14.918 0.111 1.00 0.00 O ATOM 12 N3 DC A 1 -3.045 -14.206 -1.484 1.00 0.00 N ATOM 13 C4 DC A 1 -2.776 -13.988 -2.779 1.00 0.00 C ATOM 14 N4 DC A 1 -1.624 -13.400 -3.111 1.00 0.00 N ATOM 15 C5 DC A 1 -3.717 -14.344 -3.802 1.00 0.00 C ATOM 16 C6 DC A 1 -4.885 -14.896 -3.395 1.00 0.00 C ATOM 0 H5' DC A 1 -9.979 -15.440 -4.234 1.00 0.00 H new ATOM 0 H5'' DC A 1 -8.321 -15.039 -4.633 1.00 0.00 H new ATOM 0 H4' DC A 1 -9.188 -16.665 -2.196 1.00 0.00 H new ATOM 0 H3' DC A 1 -9.300 -13.803 -2.489 1.00 0.00 H new ATOM 0 H2' DC A 1 -6.965 -13.444 -2.335 1.00 0.00 H new ATOM 0 H2'' DC A 1 -7.289 -13.672 -0.628 1.00 0.00 H new ATOM 0 HO5' DC A 1 -8.102 -17.550 -4.353 1.00 0.00 H new ATOM 0 H1' DC A 1 -6.498 -15.947 -0.658 1.00 0.00 H new ATOM 0 H41 DC A 1 -1.404 -13.227 -4.092 1.00 0.00 H new ATOM 0 H42 DC A 1 -0.964 -13.124 -2.384 1.00 0.00 H new ATOM 0 H5 DC A 1 -3.504 -14.179 -4.848 1.00 0.00 H new ATOM 0 H6 DC A 1 -5.621 -15.174 -4.135 1.00 0.00 H new ATOM 29 P DG A 2 -10.089 -13.618 0.160 1.00 0.00 P ATOM 30 OP1 DG A 2 -11.070 -14.185 1.112 1.00 0.00 O ATOM 31 OP2 DG A 2 -10.478 -12.483 -0.704 1.00 0.00 O ATOM 32 O5' DG A 2 -8.771 -13.196 0.984 1.00 0.00 O ATOM 33 C5' DG A 2 -8.020 -14.149 1.716 1.00 0.00 C ATOM 34 C4' DG A 2 -7.211 -13.482 2.842 1.00 0.00 C ATOM 35 O4' DG A 2 -5.920 -13.221 2.312 1.00 0.00 O ATOM 36 C3' DG A 2 -7.798 -12.141 3.309 1.00 0.00 C ATOM 37 O3' DG A 2 -7.549 -11.986 4.699 1.00 0.00 O ATOM 38 C2' DG A 2 -6.981 -11.172 2.461 1.00 0.00 C ATOM 39 C1' DG A 2 -5.607 -11.852 2.478 1.00 0.00 C ATOM 40 N9 DG A 2 -4.693 -11.527 1.342 1.00 0.00 N ATOM 41 C8 DG A 2 -4.991 -11.303 0.013 1.00 0.00 C ATOM 42 N7 DG A 2 -3.950 -11.165 -0.758 1.00 0.00 N ATOM 43 C5 DG A 2 -2.871 -11.292 0.106 1.00 0.00 C ATOM 44 C6 DG A 2 -1.470 -11.209 -0.163 1.00 0.00 C ATOM 45 O6 DG A 2 -0.909 -11.108 -1.252 1.00 0.00 O ATOM 46 N1 DG A 2 -0.701 -11.254 0.994 1.00 0.00 N ATOM 47 C2 DG A 2 -1.216 -11.442 2.263 1.00 0.00 C ATOM 48 N2 DG A 2 -0.341 -11.435 3.275 1.00 0.00 N ATOM 49 N3 DG A 2 -2.529 -11.599 2.508 1.00 0.00 N ATOM 50 C4 DG A 2 -3.310 -11.497 1.395 1.00 0.00 C ATOM 0 H5' DG A 2 -7.344 -14.676 1.043 1.00 0.00 H new ATOM 0 H5'' DG A 2 -8.692 -14.895 2.141 1.00 0.00 H new ATOM 0 H4' DG A 2 -7.213 -14.151 3.702 1.00 0.00 H new ATOM 0 H3' DG A 2 -8.874 -12.015 3.192 1.00 0.00 H new ATOM 0 H2' DG A 2 -7.379 -11.072 1.451 1.00 0.00 H new ATOM 0 H2'' DG A 2 -6.951 -10.171 2.892 1.00 0.00 H new ATOM 0 H1' DG A 2 -5.091 -11.539 3.385 1.00 0.00 H new ATOM 0 H8 DG A 2 -6.004 -11.247 -0.357 1.00 0.00 H new ATOM 0 H1 DG A 2 0.308 -11.141 0.901 1.00 0.00 H new ATOM 0 H21 DG A 2 -0.667 -11.569 4.232 1.00 0.00 H new ATOM 0 H22 DG A 2 0.652 -11.295 3.089 1.00 0.00 H new ATOM 62 P DC A 3 -7.919 -10.635 5.517 1.00 0.00 P ATOM 63 OP1 DC A 3 -8.162 -11.004 6.930 1.00 0.00 O ATOM 64 OP2 DC A 3 -8.956 -9.892 4.765 1.00 0.00 O ATOM 65 O5' DC A 3 -6.543 -9.792 5.446 1.00 0.00 O ATOM 66 C5' DC A 3 -5.376 -10.281 6.079 1.00 0.00 C ATOM 67 C4' DC A 3 -4.133 -9.450 5.750 1.00 0.00 C ATOM 68 O4' DC A 3 -3.904 -9.679 4.380 1.00 0.00 O ATOM 69 C3' DC A 3 -4.198 -7.917 5.929 1.00 0.00 C ATOM 70 O3' DC A 3 -3.489 -7.525 7.095 1.00 0.00 O ATOM 71 C2' DC A 3 -3.586 -7.422 4.616 1.00 0.00 C ATOM 72 C1' DC A 3 -3.010 -8.678 3.995 1.00 0.00 C ATOM 73 N1 DC A 3 -3.013 -8.527 2.534 1.00 0.00 N ATOM 74 C2 DC A 3 -1.820 -8.217 1.898 1.00 0.00 C ATOM 75 O2 DC A 3 -0.760 -8.196 2.514 1.00 0.00 O ATOM 76 N3 DC A 3 -1.850 -7.935 0.567 1.00 0.00 N ATOM 77 C4 DC A 3 -3.004 -7.892 -0.107 1.00 0.00 C ATOM 78 N4 DC A 3 -2.943 -7.742 -1.433 1.00 0.00 N ATOM 79 C5 DC A 3 -4.253 -8.082 0.578 1.00 0.00 C ATOM 80 C6 DC A 3 -4.198 -8.426 1.869 1.00 0.00 C ATOM 0 H5' DC A 3 -5.208 -11.314 5.775 1.00 0.00 H new ATOM 0 H5'' DC A 3 -5.529 -10.287 7.158 1.00 0.00 H new ATOM 0 H4' DC A 3 -3.369 -9.767 6.460 1.00 0.00 H new ATOM 0 H3' DC A 3 -5.193 -7.502 6.090 1.00 0.00 H new ATOM 0 H2' DC A 3 -4.336 -6.964 3.972 1.00 0.00 H new ATOM 0 H2'' DC A 3 -2.815 -6.671 4.791 1.00 0.00 H new ATOM 0 H1' DC A 3 -1.987 -8.893 4.304 1.00 0.00 H new ATOM 0 H41 DC A 3 -3.802 -7.705 -1.982 1.00 0.00 H new ATOM 0 H42 DC A 3 -2.038 -7.665 -1.896 1.00 0.00 H new ATOM 0 H5 DC A 3 -5.198 -7.952 0.071 1.00 0.00 H new ATOM 0 H6 DC A 3 -5.117 -8.629 2.399 1.00 0.00 H new ATOM 92 P DT A 4 -2.984 -6.011 7.391 1.00 0.00 P ATOM 93 OP1 DT A 4 -1.795 -5.753 6.548 1.00 0.00 O ATOM 94 OP2 DT A 4 -2.861 -5.881 8.859 1.00 0.00 O ATOM 95 O5' DT A 4 -4.173 -5.014 6.909 1.00 0.00 O ATOM 96 C5' DT A 4 -4.197 -3.642 7.292 1.00 0.00 C ATOM 97 C4' DT A 4 -3.047 -2.809 6.697 1.00 0.00 C ATOM 98 O4' DT A 4 -3.184 -2.790 5.294 1.00 0.00 O ATOM 99 C3' DT A 4 -3.080 -1.338 7.142 1.00 0.00 C ATOM 100 O3' DT A 4 -2.008 -1.110 8.043 1.00 0.00 O ATOM 101 C2' DT A 4 -2.930 -0.559 5.830 1.00 0.00 C ATOM 102 C1' DT A 4 -2.511 -1.638 4.838 1.00 0.00 C ATOM 103 N1 DT A 4 -2.961 -1.391 3.443 1.00 0.00 N ATOM 104 C2 DT A 4 -1.996 -1.330 2.440 1.00 0.00 C ATOM 105 O2 DT A 4 -0.790 -1.284 2.664 1.00 0.00 O ATOM 106 N3 DT A 4 -2.470 -1.323 1.136 1.00 0.00 N ATOM 107 C4 DT A 4 -3.801 -1.320 0.748 1.00 0.00 C ATOM 108 O4 DT A 4 -4.092 -1.315 -0.445 1.00 0.00 O ATOM 109 C5 DT A 4 -4.743 -1.324 1.851 1.00 0.00 C ATOM 110 C7 DT A 4 -6.232 -1.292 1.567 1.00 0.00 C ATOM 111 C6 DT A 4 -4.302 -1.360 3.134 1.00 0.00 C ATOM 0 H5' DT A 4 -4.155 -3.577 8.379 1.00 0.00 H new ATOM 0 H5'' DT A 4 -5.147 -3.205 6.983 1.00 0.00 H new ATOM 0 H4' DT A 4 -2.120 -3.269 7.039 1.00 0.00 H new ATOM 0 H3' DT A 4 -3.986 -1.040 7.670 1.00 0.00 H new ATOM 0 H2' DT A 4 -3.864 -0.080 5.535 1.00 0.00 H new ATOM 0 H2'' DT A 4 -2.180 0.228 5.911 1.00 0.00 H new ATOM 0 H1' DT A 4 -1.423 -1.697 4.801 1.00 0.00 H new ATOM 0 H3 DT A 4 -1.773 -1.320 0.392 1.00 0.00 H new ATOM 0 H71 DT A 4 -6.765 -1.811 2.363 1.00 0.00 H new ATOM 0 H72 DT A 4 -6.571 -0.257 1.518 1.00 0.00 H new ATOM 0 H73 DT A 4 -6.432 -1.784 0.615 1.00 0.00 H new ATOM 0 H6 DT A 4 -5.025 -1.364 3.936 1.00 0.00 H new ATOM 124 P DA A 5 -1.742 0.326 8.737 1.00 0.00 P ATOM 125 OP1 DA A 5 -1.030 0.096 10.013 1.00 0.00 O ATOM 126 OP2 DA A 5 -3.012 1.087 8.734 1.00 0.00 O ATOM 127 O5' DA A 5 -0.726 1.054 7.717 1.00 0.00 O ATOM 128 C5' DA A 5 0.607 0.613 7.555 1.00 0.00 C ATOM 129 C4' DA A 5 1.452 1.418 6.579 1.00 0.00 C ATOM 130 O4' DA A 5 0.830 1.324 5.304 1.00 0.00 O ATOM 131 C3' DA A 5 1.438 2.860 7.061 1.00 0.00 C ATOM 132 O3' DA A 5 2.572 3.585 6.650 1.00 0.00 O ATOM 133 C2' DA A 5 0.264 3.348 6.251 1.00 0.00 C ATOM 134 C1' DA A 5 0.383 2.606 4.919 1.00 0.00 C ATOM 135 N9 DA A 5 -0.920 2.426 4.221 1.00 0.00 N ATOM 136 C8 DA A 5 -2.219 2.608 4.648 1.00 0.00 C ATOM 137 N7 DA A 5 -3.123 2.449 3.721 1.00 0.00 N ATOM 138 C5 DA A 5 -2.382 2.115 2.599 1.00 0.00 C ATOM 139 C6 DA A 5 -2.723 1.852 1.256 1.00 0.00 C ATOM 140 N6 DA A 5 -3.969 1.902 0.768 1.00 0.00 N ATOM 141 N1 DA A 5 -1.735 1.525 0.412 1.00 0.00 N ATOM 142 C2 DA A 5 -0.486 1.464 0.857 1.00 0.00 C ATOM 143 N3 DA A 5 -0.032 1.705 2.076 1.00 0.00 N ATOM 144 C4 DA A 5 -1.046 2.042 2.912 1.00 0.00 C ATOM 0 H5' DA A 5 0.589 -0.425 7.222 1.00 0.00 H new ATOM 0 H5'' DA A 5 1.096 0.627 8.529 1.00 0.00 H new ATOM 0 H4' DA A 5 2.478 1.056 6.516 1.00 0.00 H new ATOM 0 H3' DA A 5 1.404 2.964 8.146 1.00 0.00 H new ATOM 0 H2' DA A 5 -0.681 3.125 6.747 1.00 0.00 H new ATOM 0 H2'' DA A 5 0.302 4.428 6.108 1.00 0.00 H new ATOM 0 H1' DA A 5 1.028 3.158 4.235 1.00 0.00 H new ATOM 0 H8 DA A 5 -2.468 2.862 5.668 1.00 0.00 H new ATOM 0 H61 DA A 5 -4.140 1.699 -0.217 1.00 0.00 H new ATOM 0 H62 DA A 5 -4.748 2.143 1.381 1.00 0.00 H new ATOM 0 H2 DA A 5 0.258 1.180 0.127 1.00 0.00 H new ATOM 156 P DG A 6 4.040 3.479 7.329 1.00 0.00 P ATOM 157 OP1 DG A 6 4.633 2.168 6.982 1.00 0.00 O ATOM 158 OP2 DG A 6 3.949 3.911 8.740 1.00 0.00 O ATOM 159 O5' DG A 6 4.801 4.630 6.473 1.00 0.00 O ATOM 160 C5' DG A 6 4.203 5.050 5.263 1.00 0.00 C ATOM 161 C4' DG A 6 4.995 5.917 4.289 1.00 0.00 C ATOM 162 O4' DG A 6 3.998 6.398 3.409 1.00 0.00 O ATOM 163 C3' DG A 6 5.582 7.131 5.006 1.00 0.00 C ATOM 164 O3' DG A 6 6.572 7.857 4.297 1.00 0.00 O ATOM 165 C2' DG A 6 4.378 8.054 5.032 1.00 0.00 C ATOM 166 C1' DG A 6 3.864 7.785 3.617 1.00 0.00 C ATOM 167 N9 DG A 6 2.469 8.183 3.348 1.00 0.00 N ATOM 168 C8 DG A 6 1.494 8.671 4.184 1.00 0.00 C ATOM 169 N7 DG A 6 0.344 8.866 3.596 1.00 0.00 N ATOM 170 C5 DG A 6 0.565 8.465 2.281 1.00 0.00 C ATOM 171 C6 DG A 6 -0.341 8.328 1.186 1.00 0.00 C ATOM 172 O6 DG A 6 -1.546 8.566 1.157 1.00 0.00 O ATOM 173 N1 DG A 6 0.292 7.853 0.039 1.00 0.00 N ATOM 174 C2 DG A 6 1.619 7.479 -0.034 1.00 0.00 C ATOM 175 N2 DG A 6 2.079 7.020 -1.202 1.00 0.00 N ATOM 176 N3 DG A 6 2.452 7.551 1.009 1.00 0.00 N ATOM 177 C4 DG A 6 1.868 8.057 2.126 1.00 0.00 C ATOM 0 H5' DG A 6 3.295 5.596 5.521 1.00 0.00 H new ATOM 0 H5'' DG A 6 3.894 4.154 4.724 1.00 0.00 H new ATOM 0 H4' DG A 6 5.810 5.367 3.818 1.00 0.00 H new ATOM 0 H3' DG A 6 6.051 6.813 5.937 1.00 0.00 H new ATOM 0 H2' DG A 6 3.656 7.787 5.804 1.00 0.00 H new ATOM 0 H2'' DG A 6 4.647 9.098 5.194 1.00 0.00 H new ATOM 0 H1' DG A 6 4.452 8.401 2.936 1.00 0.00 H new ATOM 0 H8 DG A 6 1.663 8.875 5.231 1.00 0.00 H new ATOM 0 H1 DG A 6 -0.267 7.776 -0.811 1.00 0.00 H new ATOM 0 H21 DG A 6 3.055 6.735 -1.290 1.00 0.00 H new ATOM 0 H22 DG A 6 1.454 6.954 -2.006 1.00 0.00 H new ATOM 189 P DC A 7 7.989 7.272 3.799 1.00 0.00 P ATOM 190 OP1 DC A 7 8.005 5.795 3.886 1.00 0.00 O ATOM 191 OP2 DC A 7 9.062 8.064 4.438 1.00 0.00 O ATOM 192 O5' DC A 7 7.885 7.713 2.250 1.00 0.00 O ATOM 193 C5' DC A 7 7.255 6.905 1.273 1.00 0.00 C ATOM 194 C4' DC A 7 6.683 7.750 0.124 1.00 0.00 C ATOM 195 O4' DC A 7 5.423 8.271 0.543 1.00 0.00 O ATOM 196 C3' DC A 7 7.561 8.955 -0.269 1.00 0.00 C ATOM 197 O3' DC A 7 7.636 8.999 -1.690 1.00 0.00 O ATOM 198 C2' DC A 7 6.727 10.100 0.319 1.00 0.00 C ATOM 199 C1' DC A 7 5.330 9.575 0.014 1.00 0.00 C ATOM 200 N1 DC A 7 4.163 10.336 0.568 1.00 0.00 N ATOM 201 C2 DC A 7 3.001 10.409 -0.217 1.00 0.00 C ATOM 202 O2 DC A 7 2.976 10.013 -1.382 1.00 0.00 O ATOM 203 N3 DC A 7 1.870 10.933 0.327 1.00 0.00 N ATOM 204 C4 DC A 7 1.865 11.440 1.566 1.00 0.00 C ATOM 205 N4 DC A 7 0.711 11.906 2.053 1.00 0.00 N ATOM 206 C5 DC A 7 3.068 11.492 2.348 1.00 0.00 C ATOM 207 C6 DC A 7 4.181 10.936 1.811 1.00 0.00 C ATOM 0 H5' DC A 7 6.453 6.330 1.737 1.00 0.00 H new ATOM 0 H5'' DC A 7 7.973 6.187 0.875 1.00 0.00 H new ATOM 0 H4' DC A 7 6.619 7.092 -0.743 1.00 0.00 H new ATOM 0 H3' DC A 7 8.593 8.959 0.081 1.00 0.00 H new ATOM 0 H2' DC A 7 6.899 10.238 1.386 1.00 0.00 H new ATOM 0 H2'' DC A 7 6.930 11.056 -0.163 1.00 0.00 H new ATOM 0 H1' DC A 7 5.100 9.656 -1.048 1.00 0.00 H new ATOM 0 H41 DC A 7 0.676 12.298 2.994 1.00 0.00 H new ATOM 0 H42 DC A 7 -0.135 11.869 1.484 1.00 0.00 H new ATOM 0 H5 DC A 7 3.085 11.955 3.324 1.00 0.00 H new ATOM 0 H6 DC A 7 5.105 10.963 2.369 1.00 0.00 H new ATOM 219 P DG A 8 8.573 10.047 -2.501 1.00 0.00 P ATOM 220 OP1 DG A 8 9.659 9.282 -3.154 1.00 0.00 O ATOM 221 OP2 DG A 8 8.909 11.178 -1.608 1.00 0.00 O ATOM 222 O5' DG A 8 7.578 10.598 -3.655 1.00 0.00 O ATOM 223 C5' DG A 8 6.255 10.982 -3.340 1.00 0.00 C ATOM 224 C4' DG A 8 5.818 12.289 -3.960 1.00 0.00 C ATOM 225 O4' DG A 8 4.552 12.404 -3.364 1.00 0.00 O ATOM 226 C3' DG A 8 6.575 13.533 -3.512 1.00 0.00 C ATOM 227 O3' DG A 8 7.569 13.905 -4.442 1.00 0.00 O ATOM 228 C2' DG A 8 5.445 14.566 -3.470 1.00 0.00 C ATOM 229 C1' DG A 8 4.159 13.728 -3.496 1.00 0.00 C ATOM 230 N9 DG A 8 3.299 13.959 -2.316 1.00 0.00 N ATOM 231 C8 DG A 8 3.648 13.827 -0.995 1.00 0.00 C ATOM 232 N7 DG A 8 2.660 13.977 -0.163 1.00 0.00 N ATOM 233 C5 DG A 8 1.568 14.213 -0.989 1.00 0.00 C ATOM 234 C6 DG A 8 0.198 14.404 -0.649 1.00 0.00 C ATOM 235 O6 DG A 8 -0.309 14.397 0.468 1.00 0.00 O ATOM 236 N1 DG A 8 -0.601 14.616 -1.770 1.00 0.00 N ATOM 237 C2 DG A 8 -0.136 14.647 -3.071 1.00 0.00 C ATOM 238 N2 DG A 8 -1.043 14.848 -4.033 1.00 0.00 N ATOM 239 N3 DG A 8 1.154 14.448 -3.394 1.00 0.00 N ATOM 240 C4 DG A 8 1.951 14.232 -2.310 1.00 0.00 C ATOM 0 H5' DG A 8 6.160 11.059 -2.257 1.00 0.00 H new ATOM 0 H5'' DG A 8 5.574 10.195 -3.665 1.00 0.00 H new ATOM 0 H4' DG A 8 5.929 12.257 -5.044 1.00 0.00 H new ATOM 0 H3' DG A 8 7.113 13.410 -2.572 1.00 0.00 H new ATOM 0 H2' DG A 8 5.501 15.180 -2.571 1.00 0.00 H new ATOM 0 H2'' DG A 8 5.495 15.244 -4.322 1.00 0.00 H new ATOM 0 HO3' DG A 8 8.032 14.707 -4.122 1.00 0.00 H new ATOM 0 H1' DG A 8 3.619 13.981 -4.408 1.00 0.00 H new ATOM 0 H8 DG A 8 4.657 13.616 -0.674 1.00 0.00 H new ATOM 0 H1 DG A 8 -1.600 14.758 -1.620 1.00 0.00 H new ATOM 0 H21 DG A 8 -0.752 14.880 -5.010 1.00 0.00 H new ATOM 0 H22 DG A 8 -2.026 14.970 -3.790 1.00 0.00 H new TER 253 DG A 8 ATOM 254 O5' DC B 1 -9.773 17.742 -0.679 1.00 0.00 O ATOM 255 C5' DC B 1 -9.655 16.501 -1.342 1.00 0.00 C ATOM 256 C4' DC B 1 -8.556 16.569 -2.409 1.00 0.00 C ATOM 257 O4' DC B 1 -7.325 16.805 -1.738 1.00 0.00 O ATOM 258 C3' DC B 1 -8.441 15.240 -3.169 1.00 0.00 C ATOM 259 O3' DC B 1 -8.499 15.504 -4.557 1.00 0.00 O ATOM 260 C2' DC B 1 -7.077 14.728 -2.728 1.00 0.00 C ATOM 261 C1' DC B 1 -6.324 15.964 -2.282 1.00 0.00 C ATOM 262 N1 DC B 1 -5.366 15.557 -1.216 1.00 0.00 N ATOM 263 C2 DC B 1 -4.091 15.138 -1.603 1.00 0.00 C ATOM 264 O2 DC B 1 -3.689 15.290 -2.755 1.00 0.00 O ATOM 265 N3 DC B 1 -3.289 14.548 -0.672 1.00 0.00 N ATOM 266 C4 DC B 1 -3.710 14.344 0.584 1.00 0.00 C ATOM 267 N4 DC B 1 -2.896 13.728 1.445 1.00 0.00 N ATOM 268 C5 DC B 1 -5.021 14.749 1.003 1.00 0.00 C ATOM 269 C6 DC B 1 -5.804 15.344 0.072 1.00 0.00 C ATOM 0 H5' DC B 1 -10.605 16.237 -1.806 1.00 0.00 H new ATOM 0 H5'' DC B 1 -9.423 15.717 -0.621 1.00 0.00 H new ATOM 0 H4' DC B 1 -8.794 17.358 -3.123 1.00 0.00 H new ATOM 0 H3' DC B 1 -9.231 14.515 -2.970 1.00 0.00 H new ATOM 0 H2' DC B 1 -7.169 14.007 -1.916 1.00 0.00 H new ATOM 0 H2'' DC B 1 -6.561 14.224 -3.545 1.00 0.00 H new ATOM 0 HO5' DC B 1 -8.907 18.200 -0.685 1.00 0.00 H new ATOM 0 H1' DC B 1 -5.768 16.455 -3.080 1.00 0.00 H new ATOM 0 H41 DC B 1 -3.199 13.564 2.405 1.00 0.00 H new ATOM 0 H42 DC B 1 -1.971 13.422 1.143 1.00 0.00 H new ATOM 0 H5 DC B 1 -5.367 14.587 2.013 1.00 0.00 H new ATOM 0 H6 DC B 1 -6.799 15.660 0.347 1.00 0.00 H new ATOM 282 P DG B 2 -8.550 14.321 -5.652 1.00 0.00 P ATOM 283 OP1 DG B 2 -8.874 14.924 -6.964 1.00 0.00 O ATOM 284 OP2 DG B 2 -9.391 13.223 -5.123 1.00 0.00 O ATOM 285 O5' DG B 2 -7.024 13.809 -5.695 1.00 0.00 O ATOM 286 C5' DG B 2 -5.949 14.707 -5.920 1.00 0.00 C ATOM 287 C4' DG B 2 -4.715 13.976 -6.478 1.00 0.00 C ATOM 288 O4' DG B 2 -3.915 13.610 -5.364 1.00 0.00 O ATOM 289 C3' DG B 2 -5.058 12.686 -7.236 1.00 0.00 C ATOM 290 O3' DG B 2 -4.118 12.524 -8.288 1.00 0.00 O ATOM 291 C2' DG B 2 -4.878 11.654 -6.127 1.00 0.00 C ATOM 292 C1' DG B 2 -3.654 12.221 -5.403 1.00 0.00 C ATOM 293 N9 DG B 2 -3.489 11.824 -3.975 1.00 0.00 N ATOM 294 C8 DG B 2 -4.441 11.674 -2.989 1.00 0.00 C ATOM 295 N7 DG B 2 -3.953 11.501 -1.792 1.00 0.00 N ATOM 296 C5 DG B 2 -2.578 11.511 -1.984 1.00 0.00 C ATOM 297 C6 DG B 2 -1.518 11.358 -1.038 1.00 0.00 C ATOM 298 O6 DG B 2 -1.588 11.311 0.187 1.00 0.00 O ATOM 299 N1 DG B 2 -0.273 11.256 -1.650 1.00 0.00 N ATOM 300 C2 DG B 2 -0.058 11.392 -3.008 1.00 0.00 C ATOM 301 N2 DG B 2 1.198 11.242 -3.441 1.00 0.00 N ATOM 302 N3 DG B 2 -1.044 11.641 -3.885 1.00 0.00 N ATOM 303 C4 DG B 2 -2.283 11.669 -3.319 1.00 0.00 C ATOM 0 H5' DG B 2 -5.688 15.205 -4.986 1.00 0.00 H new ATOM 0 H5'' DG B 2 -6.261 15.483 -6.619 1.00 0.00 H new ATOM 0 H4' DG B 2 -4.219 14.646 -7.180 1.00 0.00 H new ATOM 0 H3' DG B 2 -6.040 12.637 -7.706 1.00 0.00 H new ATOM 0 H2' DG B 2 -5.750 11.590 -5.476 1.00 0.00 H new ATOM 0 H2'' DG B 2 -4.699 10.653 -6.519 1.00 0.00 H new ATOM 0 H1' DG B 2 -2.764 11.869 -5.925 1.00 0.00 H new ATOM 0 H8 DG B 2 -5.502 11.698 -3.191 1.00 0.00 H new ATOM 0 H1 DG B 2 0.535 11.068 -1.057 1.00 0.00 H new ATOM 0 H21 DG B 2 1.409 11.333 -4.435 1.00 0.00 H new ATOM 0 H22 DG B 2 1.945 11.037 -2.778 1.00 0.00 H new ATOM 315 P DC B 3 -4.086 11.217 -9.245 1.00 0.00 P ATOM 316 OP1 DC B 3 -3.489 11.611 -10.541 1.00 0.00 O ATOM 317 OP2 DC B 3 -5.419 10.575 -9.216 1.00 0.00 O ATOM 318 O5' DC B 3 -3.041 10.250 -8.482 1.00 0.00 O ATOM 319 C5' DC B 3 -1.674 10.600 -8.385 1.00 0.00 C ATOM 320 C4' DC B 3 -0.882 9.617 -7.516 1.00 0.00 C ATOM 321 O4' DC B 3 -1.351 9.832 -6.207 1.00 0.00 O ATOM 322 C3' DC B 3 -1.078 8.111 -7.792 1.00 0.00 C ATOM 323 O3' DC B 3 0.036 7.541 -8.454 1.00 0.00 O ATOM 324 C2' DC B 3 -1.267 7.538 -6.384 1.00 0.00 C ATOM 325 C1' DC B 3 -0.925 8.713 -5.482 1.00 0.00 C ATOM 326 N1 DC B 3 -1.676 8.611 -4.222 1.00 0.00 N ATOM 327 C2 DC B 3 -1.017 8.213 -3.063 1.00 0.00 C ATOM 328 O2 DC B 3 0.199 8.053 -3.043 1.00 0.00 O ATOM 329 N3 DC B 3 -1.760 8.003 -1.941 1.00 0.00 N ATOM 330 C4 DC B 3 -3.094 8.098 -1.962 1.00 0.00 C ATOM 331 N4 DC B 3 -3.748 8.019 -0.799 1.00 0.00 N ATOM 332 C5 DC B 3 -3.781 8.372 -3.191 1.00 0.00 C ATOM 333 C6 DC B 3 -3.036 8.657 -4.261 1.00 0.00 C ATOM 0 H5' DC B 3 -1.587 11.603 -7.967 1.00 0.00 H new ATOM 0 H5'' DC B 3 -1.238 10.632 -9.383 1.00 0.00 H new ATOM 0 H4' DC B 3 0.172 9.813 -7.715 1.00 0.00 H new ATOM 0 H3' DC B 3 -1.914 7.901 -8.459 1.00 0.00 H new ATOM 0 H2' DC B 3 -2.288 7.191 -6.224 1.00 0.00 H new ATOM 0 H2'' DC B 3 -0.610 6.687 -6.204 1.00 0.00 H new ATOM 0 H1' DC B 3 0.133 8.757 -5.223 1.00 0.00 H new ATOM 0 H41 DC B 3 -4.766 8.088 -0.780 1.00 0.00 H new ATOM 0 H42 DC B 3 -3.230 7.890 0.070 1.00 0.00 H new ATOM 0 H5 DC B 3 -4.859 8.349 -3.248 1.00 0.00 H new ATOM 0 H6 DC B 3 -3.526 8.932 -5.184 1.00 0.00 H new ATOM 345 P DT B 4 -0.011 6.045 -9.083 1.00 0.00 P ATOM 346 OP1 DT B 4 0.884 6.030 -10.261 1.00 0.00 O ATOM 347 OP2 DT B 4 -1.428 5.643 -9.241 1.00 0.00 O ATOM 348 O5' DT B 4 0.640 5.083 -7.961 1.00 0.00 O ATOM 349 C5' DT B 4 0.928 3.728 -8.262 1.00 0.00 C ATOM 350 C4' DT B 4 1.463 2.994 -7.030 1.00 0.00 C ATOM 351 O4' DT B 4 0.427 2.950 -6.074 1.00 0.00 O ATOM 352 C3' DT B 4 1.787 1.522 -7.319 1.00 0.00 C ATOM 353 O3' DT B 4 3.167 1.355 -7.598 1.00 0.00 O ATOM 354 C2' DT B 4 1.347 0.803 -6.040 1.00 0.00 C ATOM 355 C1' DT B 4 0.763 1.915 -5.177 1.00 0.00 C ATOM 356 N1 DT B 4 -0.471 1.516 -4.454 1.00 0.00 N ATOM 357 C2 DT B 4 -0.403 1.422 -3.069 1.00 0.00 C ATOM 358 O2 DT B 4 0.654 1.432 -2.442 1.00 0.00 O ATOM 359 N3 DT B 4 -1.614 1.314 -2.410 1.00 0.00 N ATOM 360 C4 DT B 4 -2.872 1.279 -2.986 1.00 0.00 C ATOM 361 O4 DT B 4 -3.872 1.269 -2.270 1.00 0.00 O ATOM 362 C5 DT B 4 -2.849 1.256 -4.438 1.00 0.00 C ATOM 363 C7 DT B 4 -4.154 1.142 -5.201 1.00 0.00 C ATOM 364 C6 DT B 4 -1.673 1.370 -5.111 1.00 0.00 C ATOM 0 H5' DT B 4 1.662 3.679 -9.066 1.00 0.00 H new ATOM 0 H5'' DT B 4 0.027 3.232 -8.622 1.00 0.00 H new ATOM 0 H4' DT B 4 2.361 3.520 -6.706 1.00 0.00 H new ATOM 0 H3' DT B 4 1.281 1.126 -8.199 1.00 0.00 H new ATOM 0 H2' DT B 4 0.608 0.030 -6.250 1.00 0.00 H new ATOM 0 H2'' DT B 4 2.187 0.314 -5.547 1.00 0.00 H new ATOM 0 H1' DT B 4 1.492 2.196 -4.417 1.00 0.00 H new ATOM 0 H3 DT B 4 -1.576 1.254 -1.392 1.00 0.00 H new ATOM 0 H71 DT B 4 -4.059 1.648 -6.162 1.00 0.00 H new ATOM 0 H72 DT B 4 -4.388 0.090 -5.367 1.00 0.00 H new ATOM 0 H73 DT B 4 -4.954 1.605 -4.624 1.00 0.00 H new ATOM 0 H6 DT B 4 -1.682 1.345 -6.191 1.00 0.00 H new ATOM 377 P DA B 5 3.809 -0.091 -7.940 1.00 0.00 P ATOM 378 OP1 DA B 5 5.014 0.128 -8.771 1.00 0.00 O ATOM 379 OP2 DA B 5 2.729 -0.972 -8.437 1.00 0.00 O ATOM 380 O5' DA B 5 4.285 -0.657 -6.504 1.00 0.00 O ATOM 381 C5' DA B 5 5.370 -0.079 -5.806 1.00 0.00 C ATOM 382 C4' DA B 5 5.719 -0.723 -4.472 1.00 0.00 C ATOM 383 O4' DA B 5 4.546 -0.661 -3.673 1.00 0.00 O ATOM 384 C3' DA B 5 6.107 -2.168 -4.739 1.00 0.00 C ATOM 385 O3' DA B 5 7.051 -2.607 -3.775 1.00 0.00 O ATOM 386 C2' DA B 5 4.743 -2.789 -4.572 1.00 0.00 C ATOM 387 C1' DA B 5 4.086 -1.974 -3.459 1.00 0.00 C ATOM 388 N9 DA B 5 2.604 -1.955 -3.517 1.00 0.00 N ATOM 389 C8 DA B 5 1.755 -2.181 -4.577 1.00 0.00 C ATOM 390 N7 DA B 5 0.489 -2.133 -4.277 1.00 0.00 N ATOM 391 C5 DA B 5 0.490 -1.842 -2.922 1.00 0.00 C ATOM 392 C6 DA B 5 -0.545 -1.674 -1.982 1.00 0.00 C ATOM 393 N6 DA B 5 -1.837 -1.808 -2.299 1.00 0.00 N ATOM 394 N1 DA B 5 -0.211 -1.352 -0.720 1.00 0.00 N ATOM 395 C2 DA B 5 1.076 -1.227 -0.403 1.00 0.00 C ATOM 396 N3 DA B 5 2.141 -1.384 -1.182 1.00 0.00 N ATOM 397 C4 DA B 5 1.773 -1.699 -2.454 1.00 0.00 C ATOM 0 H5' DA B 5 5.146 0.974 -5.632 1.00 0.00 H new ATOM 0 H5'' DA B 5 6.251 -0.116 -6.447 1.00 0.00 H new ATOM 0 H4' DA B 5 6.545 -0.223 -3.966 1.00 0.00 H new ATOM 0 H3' DA B 5 6.593 -2.394 -5.688 1.00 0.00 H new ATOM 0 H2' DA B 5 4.167 -2.736 -5.496 1.00 0.00 H new ATOM 0 H2'' DA B 5 4.817 -3.842 -4.302 1.00 0.00 H new ATOM 0 H1' DA B 5 4.341 -2.407 -2.492 1.00 0.00 H new ATOM 0 H8 DA B 5 2.111 -2.382 -5.577 1.00 0.00 H new ATOM 0 H61 DA B 5 -2.554 -1.677 -1.585 1.00 0.00 H new ATOM 0 H62 DA B 5 -2.106 -2.041 -3.255 1.00 0.00 H new ATOM 0 H2 DA B 5 1.282 -0.963 0.624 1.00 0.00 H new ATOM 409 P DG B 6 8.100 -3.802 -4.097 1.00 0.00 P ATOM 410 OP1 DG B 6 9.391 -3.195 -4.489 1.00 0.00 O ATOM 411 OP2 DG B 6 7.436 -4.769 -5.000 1.00 0.00 O ATOM 412 O5' DG B 6 8.283 -4.519 -2.663 1.00 0.00 O ATOM 413 C5' DG B 6 7.141 -4.801 -1.886 1.00 0.00 C ATOM 414 C4' DG B 6 7.308 -5.831 -0.758 1.00 0.00 C ATOM 415 O4' DG B 6 5.991 -6.303 -0.536 1.00 0.00 O ATOM 416 C3' DG B 6 8.119 -7.037 -1.232 1.00 0.00 C ATOM 417 O3' DG B 6 8.557 -7.940 -0.232 1.00 0.00 O ATOM 418 C2' DG B 6 7.061 -7.806 -1.998 1.00 0.00 C ATOM 419 C1' DG B 6 5.911 -7.633 -1.005 1.00 0.00 C ATOM 420 N9 DG B 6 4.562 -7.930 -1.540 1.00 0.00 N ATOM 421 C8 DG B 6 4.136 -8.178 -2.822 1.00 0.00 C ATOM 422 N7 DG B 6 2.851 -8.365 -2.939 1.00 0.00 N ATOM 423 C5 DG B 6 2.376 -8.205 -1.645 1.00 0.00 C ATOM 424 C6 DG B 6 1.036 -8.150 -1.154 1.00 0.00 C ATOM 425 O6 DG B 6 -0.011 -8.306 -1.780 1.00 0.00 O ATOM 426 N1 DG B 6 0.993 -7.875 0.210 1.00 0.00 N ATOM 427 C2 DG B 6 2.097 -7.647 1.007 1.00 0.00 C ATOM 428 N2 DG B 6 1.900 -7.370 2.298 1.00 0.00 N ATOM 429 N3 DG B 6 3.348 -7.681 0.540 1.00 0.00 N ATOM 430 C4 DG B 6 3.419 -7.955 -0.786 1.00 0.00 C ATOM 0 H5' DG B 6 6.354 -5.153 -2.553 1.00 0.00 H new ATOM 0 H5'' DG B 6 6.791 -3.868 -1.445 1.00 0.00 H new ATOM 0 H4' DG B 6 7.803 -5.390 0.107 1.00 0.00 H new ATOM 0 H3' DG B 6 9.022 -6.688 -1.733 1.00 0.00 H new ATOM 0 H2' DG B 6 6.847 -7.375 -2.976 1.00 0.00 H new ATOM 0 H2'' DG B 6 7.329 -8.850 -2.161 1.00 0.00 H new ATOM 0 H1' DG B 6 6.031 -8.369 -0.210 1.00 0.00 H new ATOM 0 H8 DG B 6 4.811 -8.215 -3.665 1.00 0.00 H new ATOM 0 H1 DG B 6 0.076 -7.839 0.655 1.00 0.00 H new ATOM 0 H21 DG B 6 2.698 -7.197 2.910 1.00 0.00 H new ATOM 0 H22 DG B 6 0.952 -7.331 2.672 1.00 0.00 H new ATOM 442 P DC B 7 9.576 -7.594 0.964 1.00 0.00 P ATOM 443 OP1 DC B 7 9.700 -6.130 1.142 1.00 0.00 O ATOM 444 OP2 DC B 7 10.786 -8.429 0.799 1.00 0.00 O ATOM 445 O5' DC B 7 8.694 -8.201 2.169 1.00 0.00 O ATOM 446 C5' DC B 7 7.642 -7.463 2.758 1.00 0.00 C ATOM 447 C4' DC B 7 6.544 -8.365 3.343 1.00 0.00 C ATOM 448 O4' DC B 7 5.621 -8.691 2.305 1.00 0.00 O ATOM 449 C3' DC B 7 7.061 -9.699 3.921 1.00 0.00 C ATOM 450 O3' DC B 7 6.455 -9.881 5.195 1.00 0.00 O ATOM 451 C2' DC B 7 6.536 -10.670 2.857 1.00 0.00 C ATOM 452 C1' DC B 7 5.197 -10.014 2.547 1.00 0.00 C ATOM 453 N1 DC B 7 4.395 -10.586 1.415 1.00 0.00 N ATOM 454 C2 DC B 7 2.999 -10.661 1.569 1.00 0.00 C ATOM 455 O2 DC B 7 2.447 -10.421 2.642 1.00 0.00 O ATOM 456 N3 DC B 7 2.235 -11.010 0.497 1.00 0.00 N ATOM 457 C4 DC B 7 2.795 -11.348 -0.671 1.00 0.00 C ATOM 458 N4 DC B 7 1.993 -11.645 -1.699 1.00 0.00 N ATOM 459 C5 DC B 7 4.222 -11.400 -0.823 1.00 0.00 C ATOM 460 C6 DC B 7 4.973 -11.016 0.239 1.00 0.00 C ATOM 0 H5' DC B 7 7.204 -6.802 2.010 1.00 0.00 H new ATOM 0 H5'' DC B 7 8.045 -6.829 3.548 1.00 0.00 H new ATOM 0 H4' DC B 7 6.095 -7.801 4.161 1.00 0.00 H new ATOM 0 H3' DC B 7 8.133 -9.799 4.089 1.00 0.00 H new ATOM 0 H2' DC B 7 7.186 -10.725 1.984 1.00 0.00 H new ATOM 0 H2'' DC B 7 6.426 -11.686 3.236 1.00 0.00 H new ATOM 0 H1' DC B 7 4.477 -10.155 3.353 1.00 0.00 H new ATOM 0 H41 DC B 7 2.394 -11.906 -2.600 1.00 0.00 H new ATOM 0 H42 DC B 7 0.980 -11.611 -1.582 1.00 0.00 H new ATOM 0 H5 DC B 7 4.678 -11.731 -1.744 1.00 0.00 H new ATOM 0 H6 DC B 7 6.050 -11.048 0.162 1.00 0.00 H new ATOM 472 P DG B 8 6.835 -11.100 6.195 1.00 0.00 P ATOM 473 OP1 DG B 8 7.538 -10.533 7.366 1.00 0.00 O ATOM 474 OP2 DG B 8 7.470 -12.182 5.410 1.00 0.00 O ATOM 475 O5' DG B 8 5.379 -11.616 6.676 1.00 0.00 O ATOM 476 C5' DG B 8 4.339 -11.808 5.738 1.00 0.00 C ATOM 477 C4' DG B 8 3.578 -13.100 5.911 1.00 0.00 C ATOM 478 O4' DG B 8 2.749 -13.018 4.782 1.00 0.00 O ATOM 479 C3' DG B 8 4.377 -14.382 5.718 1.00 0.00 C ATOM 480 O3' DG B 8 4.778 -14.938 6.950 1.00 0.00 O ATOM 481 C2' DG B 8 3.343 -15.271 5.022 1.00 0.00 C ATOM 482 C1' DG B 8 2.257 -14.293 4.546 1.00 0.00 C ATOM 483 N9 DG B 8 2.056 -14.327 3.083 1.00 0.00 N ATOM 484 C8 DG B 8 3.003 -14.137 2.109 1.00 0.00 C ATOM 485 N7 DG B 8 2.529 -14.122 0.897 1.00 0.00 N ATOM 486 C5 DG B 8 1.163 -14.296 1.077 1.00 0.00 C ATOM 487 C6 DG B 8 0.115 -14.314 0.113 1.00 0.00 C ATOM 488 O6 DG B 8 0.209 -14.181 -1.104 1.00 0.00 O ATOM 489 N1 DG B 8 -1.136 -14.511 0.692 1.00 0.00 N ATOM 490 C2 DG B 8 -1.357 -14.671 2.047 1.00 0.00 C ATOM 491 N2 DG B 8 -2.625 -14.828 2.441 1.00 0.00 N ATOM 492 N3 DG B 8 -0.371 -14.634 2.961 1.00 0.00 N ATOM 493 C4 DG B 8 0.861 -14.440 2.412 1.00 0.00 C ATOM 0 H5' DG B 8 4.762 -11.780 4.734 1.00 0.00 H new ATOM 0 H5'' DG B 8 3.640 -10.975 5.813 1.00 0.00 H new ATOM 0 H4' DG B 8 3.158 -13.170 6.914 1.00 0.00 H new ATOM 0 H3' DG B 8 5.306 -14.247 5.164 1.00 0.00 H new ATOM 0 H2' DG B 8 3.784 -15.813 4.185 1.00 0.00 H new ATOM 0 H2'' DG B 8 2.935 -16.016 5.705 1.00 0.00 H new ATOM 0 HO3' DG B 8 5.287 -15.760 6.788 1.00 0.00 H new ATOM 0 H1' DG B 8 1.330 -14.553 5.057 1.00 0.00 H new ATOM 0 H8 DG B 8 4.053 -14.011 2.329 1.00 0.00 H new ATOM 0 H1 DG B 8 -1.946 -14.539 0.073 1.00 0.00 H new ATOM 0 H21 DG B 8 -2.840 -14.950 3.431 1.00 0.00 H new ATOM 0 H22 DG B 8 -3.377 -14.826 1.752 1.00 0.00 H new TER 506 DG B 8 HETATM 507 C1 TOT A 9 -5.269 -4.645 3.647 1.00 0.00 C HETATM 508 C2 TOT A 9 -6.658 -4.794 3.565 1.00 0.00 C HETATM 509 C3 TOT A 9 -7.265 -4.903 2.307 1.00 0.00 C HETATM 510 C4 TOT A 9 -6.479 -4.853 1.143 1.00 0.00 C HETATM 511 N5 TOT A 9 -4.172 -4.645 0.151 1.00 0.00 N HETATM 512 C6 TOT A 9 -4.544 -4.560 -1.285 1.00 0.00 C HETATM 513 C7 TOT A 9 -2.905 -4.644 0.649 1.00 0.00 C HETATM 514 C8 TOT A 9 -1.736 -4.605 -0.242 1.00 0.00 C HETATM 515 S9 TOT A 9 -2.799 -4.689 2.293 1.00 0.00 S HETATM 516 C10 TOT A 9 -4.479 -4.670 2.476 1.00 0.00 C HETATM 517 C11 TOT A 9 -5.070 -4.736 1.208 1.00 0.00 C HETATM 518 C12 TOT A 9 2.014 -4.684 -0.712 1.00 0.00 C HETATM 519 C13 TOT A 9 2.976 -5.062 -1.656 1.00 0.00 C HETATM 520 C14 TOT A 9 2.632 -5.246 -2.995 1.00 0.00 C HETATM 521 C15 TOT A 9 1.287 -5.202 -3.365 1.00 0.00 C HETATM 522 C16 TOT A 9 0.288 -5.059 -2.381 1.00 0.00 C HETATM 523 C17 TOT A 9 0.633 -4.743 -1.038 1.00 0.00 C HETATM 524 C18 TOT A 9 -0.335 -4.476 -0.017 1.00 0.00 C HETATM 525 C19 TOT A 9 0.145 -4.056 1.243 1.00 0.00 C HETATM 526 C20 TOT A 9 1.514 -3.932 1.497 1.00 0.00 C HETATM 527 N21 TOT A 9 2.441 -4.248 0.535 1.00 0.00 N HETATM 528 C22 TOT A 9 3.865 -4.068 0.926 1.00 0.00 C HETATM 529 C23 TOT A 9 4.270 -4.881 2.166 1.00 0.00 C HETATM 530 C24 TOT A 9 5.525 -4.344 2.873 1.00 0.00 C HETATM 531 N25 TOT A 9 5.308 -3.506 4.093 1.00 0.00 N HETATM 532 C26 TOT A 9 4.628 -2.209 3.807 1.00 0.00 C HETATM 533 C27 TOT A 9 5.436 -1.230 2.939 1.00 0.00 C HETATM 534 C28 TOT A 9 6.644 -3.273 4.704 1.00 0.00 C HETATM 535 C29 TOT A 9 4.498 -4.232 5.109 1.00 0.00 C HETATM 536 C31 TOT A 9 -2.747 4.478 -6.090 1.00 0.00 C HETATM 537 C32 TOT A 9 -3.869 4.760 -6.879 1.00 0.00 C HETATM 538 C33 TOT A 9 -5.081 5.089 -6.257 1.00 0.00 C HETATM 539 C34 TOT A 9 -5.162 5.124 -4.855 1.00 0.00 C HETATM 540 N35 TOT A 9 -3.958 4.871 -2.659 1.00 0.00 N HETATM 541 C36 TOT A 9 -5.135 4.922 -1.753 1.00 0.00 C HETATM 542 C37 TOT A 9 -2.655 4.783 -2.279 1.00 0.00 C HETATM 543 C38 TOT A 9 -2.276 4.850 -0.858 1.00 0.00 C HETATM 544 S39 TOT A 9 -1.580 4.604 -3.518 1.00 0.00 S HETATM 545 C40 TOT A 9 -2.805 4.633 -4.687 1.00 0.00 C HETATM 546 C41 TOT A 9 -4.021 4.903 -4.046 1.00 0.00 C HETATM 547 C42 TOT A 9 0.315 4.912 1.888 1.00 0.00 C HETATM 548 C43 TOT A 9 0.506 5.468 3.162 1.00 0.00 C HETATM 549 C44 TOT A 9 -0.580 5.841 3.945 1.00 0.00 C HETATM 550 C45 TOT A 9 -1.872 5.676 3.438 1.00 0.00 C HETATM 551 C46 TOT A 9 -2.062 5.333 2.083 1.00 0.00 C HETATM 552 C47 TOT A 9 -0.955 4.986 1.259 1.00 0.00 C HETATM 553 C48 TOT A 9 -1.050 4.705 -0.143 1.00 0.00 C HETATM 554 C49 TOT A 9 0.125 4.270 -0.800 1.00 0.00 C HETATM 555 C50 TOT A 9 1.312 4.048 -0.092 1.00 0.00 C HETATM 556 N51 TOT A 9 1.383 4.305 1.251 1.00 0.00 N HETATM 557 C52 TOT A 9 2.639 3.923 1.937 1.00 0.00 C HETATM 558 C53 TOT A 9 3.183 2.505 1.658 1.00 0.00 C HETATM 559 C54 TOT A 9 4.674 2.423 2.047 1.00 0.00 C HETATM 560 N55 TOT A 9 5.314 1.086 1.869 1.00 0.00 N HETATM 561 C56 TOT A 9 4.657 0.086 2.764 1.00 0.00 C HETATM 562 C58 TOT A 9 6.748 1.259 2.227 1.00 0.00 C HETATM 563 C59 TOT A 9 5.235 0.651 0.450 1.00 0.00 C HETATM 0 H593 TOT A 9 4.190 0.584 0.148 1.00 0.00 H new HETATM 0 H592 TOT A 9 5.750 1.375 -0.182 1.00 0.00 H new HETATM 0 H591 TOT A 9 5.707 -0.325 0.342 1.00 0.00 H new HETATM 0 H583 TOT A 9 7.201 2.000 1.568 1.00 0.00 H new HETATM 0 H582 TOT A 9 6.827 1.596 3.261 1.00 0.00 H new HETATM 0 H581 TOT A 9 7.268 0.308 2.115 1.00 0.00 H new HETATM 0 H562 TOT A 9 3.668 -0.143 2.366 1.00 0.00 H new HETATM 0 H561 TOT A 9 4.509 0.538 3.745 1.00 0.00 H new HETATM 0 H542 TOT A 9 5.226 3.152 1.454 1.00 0.00 H new HETATM 0 H541 TOT A 9 4.775 2.718 3.091 1.00 0.00 H new HETATM 0 H532 TOT A 9 2.611 1.770 2.224 1.00 0.00 H new HETATM 0 H531 TOT A 9 3.061 2.261 0.603 1.00 0.00 H new HETATM 0 H522 TOT A 9 3.409 4.643 1.660 1.00 0.00 H new HETATM 0 H521 TOT A 9 2.482 4.021 3.011 1.00 0.00 H new HETATM 0 H363 TOT A 9 -5.165 4.018 -1.144 1.00 0.00 H new HETATM 0 H362 TOT A 9 -5.057 5.794 -1.104 1.00 0.00 H new HETATM 0 H361 TOT A 9 -6.047 4.991 -2.345 1.00 0.00 H new HETATM 0 H293 TOT A 9 3.526 -4.487 4.686 1.00 0.00 H new HETATM 0 H292 TOT A 9 5.016 -5.145 5.403 1.00 0.00 H new HETATM 0 H291 TOT A 9 4.358 -3.597 5.984 1.00 0.00 H new HETATM 0 H283 TOT A 9 7.095 -4.229 4.969 1.00 0.00 H new HETATM 0 H282 TOT A 9 7.285 -2.755 3.991 1.00 0.00 H new HETATM 0 H281 TOT A 9 6.533 -2.663 5.601 1.00 0.00 H new HETATM 0 H272 TOT A 9 6.402 -1.031 3.404 1.00 0.00 H new HETATM 0 H271 TOT A 9 5.637 -1.676 1.965 1.00 0.00 H new HETATM 0 H262 TOT A 9 3.680 -2.415 3.310 1.00 0.00 H new HETATM 0 H261 TOT A 9 4.393 -1.723 4.754 1.00 0.00 H new HETATM 0 H242 TOT A 9 6.147 -5.194 3.152 1.00 0.00 H new HETATM 0 H241 TOT A 9 6.094 -3.755 2.154 1.00 0.00 H new HETATM 0 H232 TOT A 9 3.440 -4.887 2.873 1.00 0.00 H new HETATM 0 H231 TOT A 9 4.445 -5.915 1.870 1.00 0.00 H new HETATM 0 H222 TOT A 9 4.502 -4.355 0.089 1.00 0.00 H new HETATM 0 H221 TOT A 9 4.049 -3.011 1.119 1.00 0.00 H new HETATM 0 H8 TOT A 9 -1.996 -4.693 -1.297 1.00 0.00 H new HETATM 0 H63 TOT A 9 -4.162 -3.630 -1.705 1.00 0.00 H new HETATM 0 H62 TOT A 9 -4.114 -5.405 -1.823 1.00 0.00 H new HETATM 0 H61 TOT A 9 -5.629 -4.583 -1.382 1.00 0.00 H new HETATM 0 H50 TOT A 9 2.189 3.667 -0.615 1.00 0.00 H new HETATM 0 H49 TOT A 9 0.106 4.105 -1.877 1.00 0.00 H new HETATM 0 H46 TOT A 9 -3.068 5.334 1.663 1.00 0.00 H new HETATM 0 H45 TOT A 9 -2.734 5.813 4.091 1.00 0.00 H new HETATM 0 H44 TOT A 9 -0.426 6.257 4.941 1.00 0.00 H new HETATM 0 H43 TOT A 9 1.518 5.609 3.542 1.00 0.00 H new HETATM 0 H4 TOT A 9 -6.965 -4.905 0.169 1.00 0.00 H new HETATM 0 H38 TOT A 9 -3.124 5.057 -0.205 1.00 0.00 H new HETATM 0 H34 TOT A 9 -6.122 5.325 -4.380 1.00 0.00 H new HETATM 0 H33 TOT A 9 -5.960 5.317 -6.860 1.00 0.00 H new HETATM 0 H32 TOT A 9 -3.800 4.724 -7.966 1.00 0.00 H new HETATM 0 H31 TOT A 9 -1.825 4.137 -6.561 1.00 0.00 H new HETATM 0 H3 TOT A 9 -8.345 -5.026 2.231 1.00 0.00 H new HETATM 0 H20 TOT A 9 1.850 -3.580 2.472 1.00 0.00 H new HETATM 0 H2 TOT A 9 -7.262 -4.825 4.472 1.00 0.00 H new HETATM 0 H19 TOT A 9 -0.567 -3.824 2.035 1.00 0.00 H new HETATM 0 H16 TOT A 9 -0.759 -5.192 -2.652 1.00 0.00 H new HETATM 0 H15 TOT A 9 1.009 -5.278 -4.416 1.00 0.00 H new HETATM 0 H14 TOT A 9 3.404 -5.422 -3.744 1.00 0.00 H new HETATM 0 H13 TOT A 9 4.008 -5.215 -1.340 1.00 0.00 H new HETATM 0 H1 TOT A 9 -4.794 -4.509 4.619 1.00 0.00 H new