USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 178 hydrogens (38 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 DA O5' : rot 40:sc= 1.11 USER MOD Single : A 2 DT C7 :methyl -30:sc= -0.426 (180deg=-2.41) USER MOD Single : A 6 DT C7 :methyl 150:sc= -0.398 (180deg=-0.398) USER MOD Single : A 6 DT O3' : rot 180:sc= 0 USER MOD Single : B 11 DA O5' : rot 42:sc= 1.04 USER MOD Single : B 12 DT C7 :methyl -30:sc= -0.491 (180deg=-2.36) USER MOD Single : B 16 DT C7 :methyl 150:sc= -0.409 (180deg=-0.409) USER MOD Single : B 16 DT O3' : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 O5' DA A 1 4.032 -11.744 -5.887 1.00 0.66 O ATOM 2 C5' DA A 1 4.574 -11.813 -7.208 1.00 0.64 C ATOM 3 C4' DA A 1 4.190 -10.589 -8.035 1.00 0.54 C ATOM 4 O4' DA A 1 2.753 -10.476 -8.135 1.00 0.50 O ATOM 5 C3' DA A 1 4.727 -9.313 -7.398 1.00 0.46 C ATOM 6 O3' DA A 1 5.668 -8.667 -8.264 1.00 0.48 O ATOM 7 C2' DA A 1 3.526 -8.441 -7.154 1.00 0.39 C ATOM 8 C1' DA A 1 2.301 -9.253 -7.517 1.00 0.40 C ATOM 9 N9 DA A 1 1.483 -9.546 -6.325 1.00 0.37 N ATOM 10 C8 DA A 1 1.861 -9.988 -5.102 1.00 0.40 C ATOM 11 N7 DA A 1 0.933 -10.210 -4.234 1.00 0.41 N ATOM 12 C5 DA A 1 -0.213 -9.876 -4.960 1.00 0.36 C ATOM 13 C6 DA A 1 -1.572 -9.882 -4.636 1.00 0.38 C ATOM 14 N6 DA A 1 -2.034 -10.261 -3.446 1.00 0.40 N ATOM 15 N1 DA A 1 -2.437 -9.490 -5.589 1.00 0.42 N ATOM 16 C2 DA A 1 -1.993 -9.115 -6.791 1.00 0.45 C ATOM 17 N3 DA A 1 -0.731 -9.073 -7.202 1.00 0.42 N ATOM 18 C4 DA A 1 0.114 -9.469 -6.232 1.00 0.37 C ATOM 0 H5' DA A 1 4.215 -12.715 -7.703 1.00 0.64 H new ATOM 0 H5'' DA A 1 5.660 -11.890 -7.153 1.00 0.64 H new ATOM 0 H4' DA A 1 4.625 -10.715 -9.026 1.00 0.54 H new ATOM 0 H3' DA A 1 5.260 -9.521 -6.470 1.00 0.46 H new ATOM 0 H2' DA A 1 3.484 -8.127 -6.111 1.00 0.39 H new ATOM 0 H2'' DA A 1 3.580 -7.535 -7.758 1.00 0.39 H new ATOM 0 HO5' DA A 1 3.119 -11.389 -5.926 1.00 0.66 H new ATOM 0 H1' DA A 1 1.671 -8.688 -8.204 1.00 0.40 H new ATOM 0 H8 DA A 1 2.902 -10.149 -4.862 1.00 0.40 H new ATOM 0 H61 DA A 1 -3.037 -10.247 -3.260 1.00 0.40 H new ATOM 0 H62 DA A 1 -1.385 -10.565 -2.720 1.00 0.40 H new ATOM 0 H2 DA A 1 -2.742 -8.813 -7.508 1.00 0.45 H new ATOM 31 P DT A 2 6.320 -7.249 -7.864 1.00 0.49 P ATOM 32 OP1 DT A 2 7.466 -6.995 -8.764 1.00 0.60 O ATOM 33 OP2 DT A 2 6.512 -7.220 -6.396 1.00 0.56 O ATOM 34 O5' DT A 2 5.145 -6.223 -8.243 1.00 0.38 O ATOM 35 C5' DT A 2 4.699 -6.103 -9.597 1.00 0.35 C ATOM 36 C4' DT A 2 3.454 -5.234 -9.687 1.00 0.27 C ATOM 37 O4' DT A 2 2.334 -5.872 -9.030 1.00 0.27 O ATOM 38 C3' DT A 2 3.701 -3.897 -9.006 1.00 0.25 C ATOM 39 O3' DT A 2 3.644 -2.818 -9.938 1.00 0.28 O ATOM 40 C2' DT A 2 2.629 -3.764 -7.965 1.00 0.23 C ATOM 41 C1' DT A 2 1.685 -4.931 -8.150 1.00 0.23 C ATOM 42 N1 DT A 2 1.358 -5.540 -6.847 1.00 0.22 N ATOM 43 C2 DT A 2 0.022 -5.689 -6.528 1.00 0.23 C ATOM 44 O2 DT A 2 -0.881 -5.372 -7.301 1.00 0.28 O ATOM 45 N3 DT A 2 -0.244 -6.215 -5.282 1.00 0.24 N ATOM 46 C4 DT A 2 0.691 -6.602 -4.342 1.00 0.26 C ATOM 47 O4 DT A 2 0.333 -7.058 -3.260 1.00 0.31 O ATOM 48 C5 DT A 2 2.060 -6.414 -4.762 1.00 0.27 C ATOM 49 C7 DT A 2 3.196 -6.794 -3.814 1.00 0.36 C ATOM 50 C6 DT A 2 2.346 -5.901 -5.975 1.00 0.24 C ATOM 0 H5' DT A 2 4.486 -7.092 -10.002 1.00 0.35 H new ATOM 0 H5'' DT A 2 5.492 -5.672 -10.208 1.00 0.35 H new ATOM 0 H4' DT A 2 3.227 -5.088 -10.743 1.00 0.27 H new ATOM 0 H3' DT A 2 4.697 -3.860 -8.564 1.00 0.25 H new ATOM 0 H2' DT A 2 3.060 -3.772 -6.964 1.00 0.23 H new ATOM 0 H2'' DT A 2 2.099 -2.818 -8.076 1.00 0.23 H new ATOM 0 H1' DT A 2 0.741 -4.606 -8.588 1.00 0.23 H new ATOM 0 H3 DT A 2 -1.226 -6.329 -5.030 1.00 0.24 H new ATOM 0 H71 DT A 2 2.867 -6.668 -2.783 1.00 0.36 H new ATOM 0 H72 DT A 2 3.477 -7.834 -3.981 1.00 0.36 H new ATOM 0 H73 DT A 2 4.056 -6.152 -4.001 1.00 0.36 H new ATOM 0 H6 DT A 2 3.379 -5.772 -6.264 1.00 0.24 H new ATOM 63 P DG A 3 3.899 -1.312 -9.440 1.00 0.32 P ATOM 64 OP1 DG A 3 4.242 -0.489 -10.621 1.00 0.41 O ATOM 65 OP2 DG A 3 4.815 -1.353 -8.276 1.00 0.35 O ATOM 66 O5' DG A 3 2.445 -0.873 -8.916 1.00 0.30 O ATOM 67 C5' DG A 3 1.352 -0.721 -9.832 1.00 0.32 C ATOM 68 C4' DG A 3 0.350 0.318 -9.361 1.00 0.29 C ATOM 69 O4' DG A 3 -0.254 -0.081 -8.109 1.00 0.26 O ATOM 70 C3' DG A 3 1.033 1.661 -9.147 1.00 0.30 C ATOM 71 O3' DG A 3 0.638 2.594 -10.162 1.00 0.36 O ATOM 72 C2' DG A 3 0.615 2.114 -7.770 1.00 0.29 C ATOM 73 C1' DG A 3 -0.298 1.041 -7.205 1.00 0.25 C ATOM 74 N9 DG A 3 0.118 0.648 -5.846 1.00 0.23 N ATOM 75 C8 DG A 3 1.358 0.536 -5.323 1.00 0.24 C ATOM 76 N7 DG A 3 1.462 0.162 -4.085 1.00 0.23 N ATOM 77 C5 DG A 3 0.113 0.007 -3.730 1.00 0.22 C ATOM 78 C6 DG A 3 -0.471 -0.385 -2.493 1.00 0.23 C ATOM 79 O6 DG A 3 0.095 -0.672 -1.436 1.00 0.25 O ATOM 80 N1 DG A 3 -1.857 -0.411 -2.569 1.00 0.26 N ATOM 81 C2 DG A 3 -2.600 -0.096 -3.692 1.00 0.27 C ATOM 82 N2 DG A 3 -3.928 -0.155 -3.568 1.00 0.32 N ATOM 83 N3 DG A 3 -2.059 0.272 -4.855 1.00 0.25 N ATOM 84 C4 DG A 3 -0.710 0.304 -4.806 1.00 0.23 C ATOM 0 H5' DG A 3 0.848 -1.679 -9.956 1.00 0.32 H new ATOM 0 H5'' DG A 3 1.737 -0.435 -10.811 1.00 0.32 H new ATOM 0 H4' DG A 3 -0.416 0.404 -10.132 1.00 0.29 H new ATOM 0 H3' DG A 3 2.118 1.587 -9.217 1.00 0.30 H new ATOM 0 H2' DG A 3 1.486 2.255 -7.130 1.00 0.29 H new ATOM 0 H2'' DG A 3 0.098 3.072 -7.820 1.00 0.29 H new ATOM 0 H1' DG A 3 -1.317 1.418 -7.118 1.00 0.25 H new ATOM 0 H8 DG A 3 2.235 0.751 -5.916 1.00 0.24 H new ATOM 0 H1 DG A 3 -2.368 -0.684 -1.730 1.00 0.26 H new ATOM 0 H21 DG A 3 -4.525 0.067 -4.365 1.00 0.32 H new ATOM 0 H22 DG A 3 -4.346 -0.422 -2.677 1.00 0.32 H new ATOM 96 P DC A 4 0.849 4.178 -9.969 1.00 0.36 P ATOM 97 OP1 DC A 4 0.764 4.825 -11.295 1.00 0.44 O ATOM 98 OP2 DC A 4 2.040 4.394 -9.116 1.00 0.37 O ATOM 99 O5' DC A 4 -0.457 4.579 -9.125 1.00 0.32 O ATOM 100 C5' DC A 4 -1.758 4.254 -9.622 1.00 0.34 C ATOM 101 C4' DC A 4 -2.845 4.709 -8.660 1.00 0.35 C ATOM 102 O4' DC A 4 -2.769 3.977 -7.418 1.00 0.39 O ATOM 103 C3' DC A 4 -2.689 6.188 -8.355 1.00 0.35 C ATOM 104 O3' DC A 4 -3.789 6.934 -8.880 1.00 0.44 O ATOM 105 C2' DC A 4 -2.615 6.293 -6.856 1.00 0.38 C ATOM 106 C1' DC A 4 -2.730 4.887 -6.301 1.00 0.38 C ATOM 107 N1 DC A 4 -1.591 4.575 -5.411 1.00 0.34 N ATOM 108 C2 DC A 4 -1.879 4.155 -4.123 1.00 0.35 C ATOM 109 O2 DC A 4 -3.043 4.048 -3.746 1.00 0.41 O ATOM 110 N3 DC A 4 -0.845 3.857 -3.297 1.00 0.31 N ATOM 111 C4 DC A 4 0.422 3.962 -3.712 1.00 0.28 C ATOM 112 N4 DC A 4 1.407 3.644 -2.872 1.00 0.26 N ATOM 113 C5 DC A 4 0.728 4.396 -5.038 1.00 0.29 C ATOM 114 C6 DC A 4 -0.304 4.691 -5.850 1.00 0.32 C ATOM 0 H5' DC A 4 -1.833 3.178 -9.776 1.00 0.34 H new ATOM 0 H5'' DC A 4 -1.907 4.726 -10.593 1.00 0.34 H new ATOM 0 H4' DC A 4 -3.808 4.523 -9.135 1.00 0.35 H new ATOM 0 H3' DC A 4 -1.795 6.603 -8.820 1.00 0.35 H new ATOM 0 H2' DC A 4 -1.675 6.752 -6.549 1.00 0.38 H new ATOM 0 H2'' DC A 4 -3.418 6.924 -6.475 1.00 0.38 H new ATOM 0 H1' DC A 4 -3.637 4.793 -5.704 1.00 0.38 H new ATOM 0 H41 DC A 4 2.379 3.719 -3.174 1.00 0.26 H new ATOM 0 H42 DC A 4 1.189 3.326 -1.928 1.00 0.26 H new ATOM 0 H5 DC A 4 1.750 4.484 -5.377 1.00 0.29 H new ATOM 0 H6 DC A 4 -0.112 5.023 -6.860 1.00 0.32 H new ATOM 126 P DA A 5 -3.876 8.525 -8.665 1.00 0.46 P ATOM 127 OP1 DA A 5 -4.734 9.091 -9.730 1.00 0.58 O ATOM 128 OP2 DA A 5 -2.504 9.046 -8.468 1.00 0.44 O ATOM 129 O5' DA A 5 -4.668 8.634 -7.268 1.00 0.44 O ATOM 130 C5' DA A 5 -5.980 8.077 -7.146 1.00 0.50 C ATOM 131 C4' DA A 5 -6.761 8.693 -5.992 1.00 0.49 C ATOM 132 O4' DA A 5 -6.118 8.431 -4.727 1.00 0.43 O ATOM 133 C3' DA A 5 -6.876 10.198 -6.162 1.00 0.51 C ATOM 134 O3' DA A 5 -8.203 10.574 -6.549 1.00 0.63 O ATOM 135 C2' DA A 5 -6.511 10.783 -4.827 1.00 0.46 C ATOM 136 C1' DA A 5 -6.065 9.637 -3.940 1.00 0.41 C ATOM 137 N9 DA A 5 -4.705 9.868 -3.433 1.00 0.34 N ATOM 138 C8 DA A 5 -3.642 10.415 -4.059 1.00 0.34 C ATOM 139 N7 DA A 5 -2.540 10.517 -3.391 1.00 0.31 N ATOM 140 C5 DA A 5 -2.913 9.966 -2.157 1.00 0.27 C ATOM 141 C6 DA A 5 -2.216 9.756 -0.961 1.00 0.26 C ATOM 142 N6 DA A 5 -0.932 10.071 -0.803 1.00 0.30 N ATOM 143 N1 DA A 5 -2.891 9.193 0.058 1.00 0.27 N ATOM 144 C2 DA A 5 -4.173 8.851 -0.089 1.00 0.30 C ATOM 145 N3 DA A 5 -4.925 9.003 -1.173 1.00 0.33 N ATOM 146 C4 DA A 5 -4.229 9.570 -2.178 1.00 0.30 C ATOM 0 H5' DA A 5 -5.903 7.000 -6.997 1.00 0.50 H new ATOM 0 H5'' DA A 5 -6.527 8.232 -8.076 1.00 0.50 H new ATOM 0 H4' DA A 5 -7.752 8.238 -6.000 1.00 0.49 H new ATOM 0 H3' DA A 5 -6.219 10.564 -6.951 1.00 0.51 H new ATOM 0 H2' DA A 5 -5.714 11.519 -4.935 1.00 0.46 H new ATOM 0 H2'' DA A 5 -7.364 11.300 -4.388 1.00 0.46 H new ATOM 0 H1' DA A 5 -6.720 9.553 -3.073 1.00 0.41 H new ATOM 0 H8 DA A 5 -3.710 10.755 -5.082 1.00 0.34 H new ATOM 0 H61 DA A 5 -0.470 9.897 0.090 1.00 0.30 H new ATOM 0 H62 DA A 5 -0.410 10.486 -1.575 1.00 0.30 H new ATOM 0 H2 DA A 5 -4.651 8.401 0.768 1.00 0.30 H new ATOM 158 P DT A 6 -8.671 12.117 -6.493 1.00 0.70 P ATOM 159 OP1 DT A 6 -9.996 12.222 -7.142 1.00 0.84 O ATOM 160 OP2 DT A 6 -7.550 12.962 -6.963 1.00 0.70 O ATOM 161 O5' DT A 6 -8.864 12.363 -4.913 1.00 0.67 O ATOM 162 C5' DT A 6 -9.883 11.664 -4.190 1.00 0.70 C ATOM 163 C4' DT A 6 -9.923 12.081 -2.724 1.00 0.67 C ATOM 164 O4' DT A 6 -8.695 11.721 -2.058 1.00 0.59 O ATOM 165 C3' DT A 6 -10.111 13.588 -2.589 1.00 0.71 C ATOM 166 O3' DT A 6 -11.345 13.892 -1.932 1.00 0.82 O ATOM 167 C2' DT A 6 -8.940 14.075 -1.783 1.00 0.64 C ATOM 168 C1' DT A 6 -8.203 12.842 -1.301 1.00 0.56 C ATOM 169 N1 DT A 6 -6.742 12.985 -1.463 1.00 0.49 N ATOM 170 C2 DT A 6 -5.954 12.744 -0.355 1.00 0.45 C ATOM 171 O2 DT A 6 -6.431 12.449 0.739 1.00 0.50 O ATOM 172 N3 DT A 6 -4.594 12.866 -0.542 1.00 0.41 N ATOM 173 C4 DT A 6 -3.959 13.206 -1.721 1.00 0.41 C ATOM 174 O4 DT A 6 -2.735 13.277 -1.770 1.00 0.42 O ATOM 175 C5 DT A 6 -4.859 13.445 -2.826 1.00 0.45 C ATOM 176 C7 DT A 6 -4.291 13.855 -4.184 1.00 0.51 C ATOM 177 C6 DT A 6 -6.192 13.327 -2.670 1.00 0.48 C ATOM 0 H5' DT A 6 -9.706 10.591 -4.258 1.00 0.70 H new ATOM 0 H5'' DT A 6 -10.852 11.857 -4.650 1.00 0.70 H new ATOM 0 H4' DT A 6 -10.764 11.562 -2.265 1.00 0.67 H new ATOM 0 H3' DT A 6 -10.154 14.074 -3.564 1.00 0.71 H new ATOM 0 H2' DT A 6 -8.288 14.704 -2.389 1.00 0.64 H new ATOM 0 H2'' DT A 6 -9.274 14.680 -0.941 1.00 0.64 H new ATOM 0 HO3' DT A 6 -11.444 14.864 -1.855 1.00 0.82 H new ATOM 0 H1' DT A 6 -8.383 12.695 -0.236 1.00 0.56 H new ATOM 0 H3 DT A 6 -3.999 12.688 0.267 1.00 0.41 H new ATOM 0 H71 DT A 6 -4.945 13.492 -4.977 1.00 0.51 H new ATOM 0 H72 DT A 6 -4.224 14.942 -4.237 1.00 0.51 H new ATOM 0 H73 DT A 6 -3.298 13.424 -4.308 1.00 0.51 H new ATOM 0 H6 DT A 6 -6.841 13.506 -3.515 1.00 0.48 H new TER 191 DT A 6 ATOM 192 O5' DA B 11 1.978 13.060 6.369 1.00 0.66 O ATOM 193 C5' DA B 11 1.486 13.117 7.710 1.00 0.64 C ATOM 194 C4' DA B 11 0.419 12.055 7.961 1.00 0.54 C ATOM 195 O4' DA B 11 -0.693 12.232 7.056 1.00 0.50 O ATOM 196 C3' DA B 11 0.987 10.657 7.754 1.00 0.46 C ATOM 197 O3' DA B 11 0.950 9.904 8.973 1.00 0.48 O ATOM 198 C2' DA B 11 0.129 10.019 6.696 1.00 0.39 C ATOM 199 C1' DA B 11 -0.835 11.078 6.202 1.00 0.40 C ATOM 200 N9 DA B 11 -0.555 11.437 4.798 1.00 0.37 N ATOM 201 C8 DA B 11 0.626 11.707 4.190 1.00 0.40 C ATOM 202 N7 DA B 11 0.592 12.041 2.944 1.00 0.40 N ATOM 203 C5 DA B 11 -0.779 11.990 2.677 1.00 0.36 C ATOM 204 C6 DA B 11 -1.527 12.237 1.524 1.00 0.37 C ATOM 205 N6 DA B 11 -0.980 12.611 0.369 1.00 0.39 N ATOM 206 N1 DA B 11 -2.861 12.091 1.609 1.00 0.42 N ATOM 207 C2 DA B 11 -3.428 11.725 2.761 1.00 0.45 C ATOM 208 N3 DA B 11 -2.816 11.469 3.911 1.00 0.42 N ATOM 209 C4 DA B 11 -1.482 11.621 3.800 1.00 0.36 C ATOM 0 H5' DA B 11 1.069 14.105 7.904 1.00 0.64 H new ATOM 0 H5'' DA B 11 2.312 12.977 8.408 1.00 0.64 H new ATOM 0 H4' DA B 11 0.083 12.166 8.992 1.00 0.54 H new ATOM 0 H3' DA B 11 2.033 10.691 7.449 1.00 0.46 H new ATOM 0 H2' DA B 11 0.743 9.645 5.877 1.00 0.39 H new ATOM 0 H2'' DA B 11 -0.413 9.165 7.103 1.00 0.39 H new ATOM 0 HO5' DA B 11 1.229 12.924 5.751 1.00 0.66 H new ATOM 0 H1' DA B 11 -1.856 10.698 6.239 1.00 0.40 H new ATOM 0 H8 DA B 11 1.560 11.645 4.728 1.00 0.40 H new ATOM 0 H61 DA B 11 -1.572 12.779 -0.445 1.00 0.39 H new ATOM 0 H62 DA B 11 0.031 12.729 0.298 1.00 0.39 H new ATOM 0 H2 DA B 11 -4.503 11.626 2.757 1.00 0.45 H new ATOM 222 P DT B 12 1.411 8.361 9.006 1.00 0.49 P ATOM 223 OP1 DT B 12 1.572 7.955 10.419 1.00 0.60 O ATOM 224 OP2 DT B 12 2.534 8.188 8.056 1.00 0.55 O ATOM 225 O5' DT B 12 0.122 7.613 8.410 1.00 0.38 O ATOM 226 C5' DT B 12 -1.133 7.680 9.094 1.00 0.35 C ATOM 227 C4' DT B 12 -2.246 7.079 8.251 1.00 0.27 C ATOM 228 O4' DT B 12 -2.478 7.872 7.065 1.00 0.27 O ATOM 229 C3' DT B 12 -1.867 5.673 7.811 1.00 0.24 C ATOM 230 O3' DT B 12 -2.743 4.697 8.374 1.00 0.28 O ATOM 231 C2' DT B 12 -1.958 5.672 6.312 1.00 0.23 C ATOM 232 C1' DT B 12 -2.529 7.014 5.906 1.00 0.22 C ATOM 233 N1 DT B 12 -1.764 7.579 4.778 1.00 0.22 N ATOM 234 C2 DT B 12 -2.472 7.962 3.655 1.00 0.22 C ATOM 235 O2 DT B 12 -3.699 7.884 3.589 1.00 0.27 O ATOM 236 N3 DT B 12 -1.720 8.438 2.602 1.00 0.23 N ATOM 237 C4 DT B 12 -0.345 8.567 2.573 1.00 0.25 C ATOM 238 O4 DT B 12 0.217 9.004 1.573 1.00 0.30 O ATOM 239 C5 DT B 12 0.311 8.147 3.788 1.00 0.27 C ATOM 240 C7 DT B 12 1.833 8.229 3.889 1.00 0.35 C ATOM 241 C6 DT B 12 -0.400 7.677 4.832 1.00 0.24 C ATOM 0 H5' DT B 12 -1.369 8.718 9.327 1.00 0.35 H new ATOM 0 H5'' DT B 12 -1.063 7.148 10.043 1.00 0.35 H new ATOM 0 H4' DT B 12 -3.149 7.057 8.862 1.00 0.27 H new ATOM 0 H3' DT B 12 -0.865 5.413 8.152 1.00 0.24 H new ATOM 0 H2' DT B 12 -0.975 5.519 5.865 1.00 0.23 H new ATOM 0 H2'' DT B 12 -2.596 4.860 5.964 1.00 0.23 H new ATOM 0 H1' DT B 12 -3.560 6.913 5.566 1.00 0.22 H new ATOM 0 H3 DT B 12 -2.228 8.722 1.764 1.00 0.23 H new ATOM 0 H71 DT B 12 2.271 8.096 2.900 1.00 0.35 H new ATOM 0 H72 DT B 12 2.119 9.204 4.284 1.00 0.35 H new ATOM 0 H73 DT B 12 2.196 7.446 4.555 1.00 0.35 H new ATOM 0 H6 DT B 12 0.117 7.371 5.730 1.00 0.24 H new ATOM 254 P DG B 13 -2.515 3.138 8.060 1.00 0.31 P ATOM 255 OP1 DG B 13 -3.226 2.352 9.092 1.00 0.41 O ATOM 256 OP2 DG B 13 -1.069 2.916 7.825 1.00 0.35 O ATOM 257 O5' DG B 13 -3.282 2.954 6.659 1.00 0.30 O ATOM 258 C5' DG B 13 -4.708 3.085 6.582 1.00 0.32 C ATOM 259 C4' DG B 13 -5.300 2.230 5.477 1.00 0.30 C ATOM 260 O4' DG B 13 -4.810 2.646 4.184 1.00 0.26 O ATOM 261 C3' DG B 13 -4.930 0.767 5.674 1.00 0.31 C ATOM 262 O3' DG B 13 -6.075 0.005 6.079 1.00 0.36 O ATOM 263 C2' DG B 13 -4.388 0.302 4.344 1.00 0.29 C ATOM 264 C1' DG B 13 -4.449 1.490 3.401 1.00 0.25 C ATOM 265 N9 DG B 13 -3.157 1.695 2.717 1.00 0.23 N ATOM 266 C8 DG B 13 -1.894 1.527 3.178 1.00 0.24 C ATOM 267 N7 DG B 13 -0.917 1.784 2.365 1.00 0.23 N ATOM 268 C5 DG B 13 -1.611 2.170 1.209 1.00 0.22 C ATOM 269 C6 DG B 13 -1.117 2.577 -0.062 1.00 0.23 C ATOM 270 O6 DG B 13 0.055 2.671 -0.434 1.00 0.25 O ATOM 271 N1 DG B 13 -2.151 2.877 -0.939 1.00 0.26 N ATOM 272 C2 DG B 13 -3.499 2.795 -0.640 1.00 0.27 C ATOM 273 N2 DG B 13 -4.349 3.102 -1.622 1.00 0.32 N ATOM 274 N3 DG B 13 -3.968 2.413 0.549 1.00 0.25 N ATOM 275 C4 DG B 13 -2.981 2.117 1.421 1.00 0.23 C ATOM 0 H5' DG B 13 -4.967 4.130 6.410 1.00 0.32 H new ATOM 0 H5'' DG B 13 -5.150 2.800 7.537 1.00 0.32 H new ATOM 0 H4' DG B 13 -6.382 2.352 5.519 1.00 0.30 H new ATOM 0 H3' DG B 13 -4.190 0.635 6.463 1.00 0.31 H new ATOM 0 H2' DG B 13 -3.364 -0.055 4.449 1.00 0.29 H new ATOM 0 H2'' DG B 13 -4.977 -0.529 3.956 1.00 0.29 H new ATOM 0 H1' DG B 13 -5.190 1.314 2.621 1.00 0.25 H new ATOM 0 H8 DG B 13 -1.708 1.191 4.187 1.00 0.24 H new ATOM 0 H1 DG B 13 -1.896 3.182 -1.878 1.00 0.26 H new ATOM 0 H21 DG B 13 -5.355 3.059 -1.458 1.00 0.32 H new ATOM 0 H22 DG B 13 -3.993 3.380 -2.537 1.00 0.32 H new ATOM 287 P DC B 14 -6.098 -1.600 5.954 1.00 0.36 P ATOM 288 OP1 DC B 14 -7.178 -2.121 6.819 1.00 0.45 O ATOM 289 OP2 DC B 14 -4.715 -2.105 6.113 1.00 0.38 O ATOM 290 O5' DC B 14 -6.536 -1.800 4.422 1.00 0.32 O ATOM 291 C5' DC B 14 -7.736 -1.193 3.935 1.00 0.34 C ATOM 292 C4' DC B 14 -7.949 -1.497 2.460 1.00 0.36 C ATOM 293 O4' DC B 14 -6.916 -0.886 1.657 1.00 0.38 O ATOM 294 C3' DC B 14 -7.915 -2.997 2.224 1.00 0.36 C ATOM 295 O3' DC B 14 -9.197 -3.474 1.809 1.00 0.43 O ATOM 296 C2' DC B 14 -6.871 -3.224 1.162 1.00 0.37 C ATOM 297 C1' DC B 14 -6.308 -1.866 0.791 1.00 0.38 C ATOM 298 N1 DC B 14 -4.837 -1.847 0.932 1.00 0.34 N ATOM 299 C2 DC B 14 -4.091 -1.473 -0.175 1.00 0.35 C ATOM 300 O2 DC B 14 -4.645 -1.168 -1.227 1.00 0.41 O ATOM 301 N3 DC B 14 -2.740 -1.442 -0.059 1.00 0.31 N ATOM 302 C4 DC B 14 -2.138 -1.761 1.091 1.00 0.28 C ATOM 303 N4 DC B 14 -0.808 -1.702 1.163 1.00 0.27 N ATOM 304 C5 DC B 14 -2.898 -2.148 2.236 1.00 0.29 C ATOM 305 C6 DC B 14 -4.239 -2.178 2.114 1.00 0.32 C ATOM 0 H5' DC B 14 -7.686 -0.114 4.083 1.00 0.34 H new ATOM 0 H5'' DC B 14 -8.588 -1.555 4.510 1.00 0.34 H new ATOM 0 H4' DC B 14 -8.920 -1.094 2.174 1.00 0.36 H new ATOM 0 H3' DC B 14 -7.670 -3.543 3.135 1.00 0.36 H new ATOM 0 H2' DC B 14 -6.083 -3.880 1.531 1.00 0.37 H new ATOM 0 H2'' DC B 14 -7.308 -3.711 0.290 1.00 0.37 H new ATOM 0 H1' DC B 14 -6.532 -1.641 -0.252 1.00 0.38 H new ATOM 0 H41 DC B 14 -0.333 -1.942 2.033 1.00 0.27 H new ATOM 0 H42 DC B 14 -0.265 -1.417 0.348 1.00 0.27 H new ATOM 0 H5 DC B 14 -2.415 -2.407 3.166 1.00 0.29 H new ATOM 0 H6 DC B 14 -4.847 -2.467 2.959 1.00 0.32 H new ATOM 317 P DA B 15 -9.419 -5.029 1.465 1.00 0.46 P ATOM 318 OP1 DA B 15 -10.857 -5.338 1.625 1.00 0.57 O ATOM 319 OP2 DA B 15 -8.408 -5.820 2.203 1.00 0.44 O ATOM 320 O5' DA B 15 -9.064 -5.083 -0.103 1.00 0.44 O ATOM 321 C5' DA B 15 -9.810 -4.290 -1.033 1.00 0.49 C ATOM 322 C4' DA B 15 -9.704 -4.825 -2.457 1.00 0.49 C ATOM 323 O4' DA B 15 -8.340 -4.786 -2.929 1.00 0.43 O ATOM 324 C3' DA B 15 -10.187 -6.264 -2.530 1.00 0.52 C ATOM 325 O3' DA B 15 -11.466 -6.346 -3.169 1.00 0.63 O ATOM 326 C2' DA B 15 -9.136 -7.005 -3.312 1.00 0.46 C ATOM 327 C1' DA B 15 -8.001 -6.033 -3.569 1.00 0.41 C ATOM 328 N9 DA B 15 -6.733 -6.562 -3.041 1.00 0.35 N ATOM 329 C8 DA B 15 -6.499 -7.260 -1.905 1.00 0.34 C ATOM 330 N7 DA B 15 -5.283 -7.619 -1.666 1.00 0.31 N ATOM 331 C5 DA B 15 -4.614 -7.098 -2.778 1.00 0.27 C ATOM 332 C6 DA B 15 -3.271 -7.115 -3.170 1.00 0.26 C ATOM 333 N6 DA B 15 -2.310 -7.684 -2.445 1.00 0.30 N ATOM 334 N1 DA B 15 -2.956 -6.507 -4.328 1.00 0.26 N ATOM 335 C2 DA B 15 -3.903 -5.913 -5.058 1.00 0.30 C ATOM 336 N3 DA B 15 -5.200 -5.836 -4.781 1.00 0.33 N ATOM 337 C4 DA B 15 -5.490 -6.453 -3.619 1.00 0.30 C ATOM 0 H5' DA B 15 -9.448 -3.262 -1.004 1.00 0.49 H new ATOM 0 H5'' DA B 15 -10.857 -4.268 -0.732 1.00 0.49 H new ATOM 0 H4' DA B 15 -10.328 -4.188 -3.083 1.00 0.49 H new ATOM 0 H3' DA B 15 -10.320 -6.694 -1.537 1.00 0.52 H new ATOM 0 H2' DA B 15 -8.781 -7.872 -2.755 1.00 0.46 H new ATOM 0 H2'' DA B 15 -9.545 -7.376 -4.252 1.00 0.46 H new ATOM 0 H1' DA B 15 -7.866 -5.883 -4.640 1.00 0.41 H new ATOM 0 H8 DA B 15 -7.300 -7.507 -1.224 1.00 0.34 H new ATOM 0 H61 DA B 15 -1.345 -7.669 -2.776 1.00 0.30 H new ATOM 0 H62 DA B 15 -2.539 -8.135 -1.559 1.00 0.30 H new ATOM 0 H2 DA B 15 -3.579 -5.443 -5.975 1.00 0.30 H new ATOM 349 P DT B 16 -12.057 -7.767 -3.648 1.00 0.71 P ATOM 350 OP1 DT B 16 -13.460 -7.566 -4.073 1.00 0.85 O ATOM 351 OP2 DT B 16 -11.738 -8.778 -2.615 1.00 0.71 O ATOM 352 O5' DT B 16 -11.176 -8.085 -4.959 1.00 0.67 O ATOM 353 C5' DT B 16 -11.282 -7.256 -6.121 1.00 0.71 C ATOM 354 C4' DT B 16 -10.399 -7.763 -7.257 1.00 0.68 C ATOM 355 O4' DT B 16 -9.005 -7.698 -6.890 1.00 0.60 O ATOM 356 C3' DT B 16 -10.732 -9.210 -7.602 1.00 0.71 C ATOM 357 O3' DT B 16 -11.225 -9.315 -8.941 1.00 0.82 O ATOM 358 C2' DT B 16 -9.445 -9.974 -7.445 1.00 0.64 C ATOM 359 C1' DT B 16 -8.357 -8.945 -7.203 1.00 0.57 C ATOM 360 N1 DT B 16 -7.455 -9.357 -6.109 1.00 0.49 N ATOM 361 C2 DT B 16 -6.099 -9.355 -6.373 1.00 0.46 C ATOM 362 O2 DT B 16 -5.643 -9.053 -7.474 1.00 0.51 O ATOM 363 N3 DT B 16 -5.280 -9.725 -5.327 1.00 0.42 N ATOM 364 C4 DT B 16 -5.689 -10.096 -4.061 1.00 0.42 C ATOM 365 O4 DT B 16 -4.863 -10.399 -3.205 1.00 0.43 O ATOM 366 C5 DT B 16 -7.122 -10.074 -3.875 1.00 0.46 C ATOM 367 C7 DT B 16 -7.711 -10.487 -2.528 1.00 0.52 C ATOM 368 C6 DT B 16 -7.945 -9.712 -4.879 1.00 0.49 C ATOM 0 H5' DT B 16 -10.998 -6.235 -5.867 1.00 0.71 H new ATOM 0 H5'' DT B 16 -12.320 -7.225 -6.453 1.00 0.71 H new ATOM 0 H4' DT B 16 -10.588 -7.124 -8.120 1.00 0.68 H new ATOM 0 H3' DT B 16 -11.514 -9.605 -6.953 1.00 0.71 H new ATOM 0 H2' DT B 16 -9.509 -10.674 -6.612 1.00 0.64 H new ATOM 0 H2'' DT B 16 -9.231 -10.561 -8.338 1.00 0.64 H new ATOM 0 HO3' DT B 16 -11.431 -10.252 -9.141 1.00 0.82 H new ATOM 0 H1' DT B 16 -7.737 -8.843 -8.093 1.00 0.57 H new ATOM 0 H3 DT B 16 -4.276 -9.725 -5.505 1.00 0.42 H new ATOM 0 H71 DT B 16 -8.642 -9.947 -2.357 1.00 0.52 H new ATOM 0 H72 DT B 16 -7.908 -11.559 -2.530 1.00 0.52 H new ATOM 0 H73 DT B 16 -7.003 -10.250 -1.733 1.00 0.52 H new ATOM 0 H6 DT B 16 -9.012 -9.701 -4.711 1.00 0.49 H new TER 382 DT B 16 HETATM 383 C1 XR2 A 21 1.344 -3.352 -3.521 1.00 0.18 C HETATM 384 C2 XR2 A 21 1.357 -2.844 -4.810 1.00 0.18 C HETATM 385 C3 XR2 A 21 0.175 -2.650 -5.506 1.00 0.21 C HETATM 386 C4 XR2 A 21 -1.032 -2.977 -4.897 1.00 0.21 C HETATM 387 C12 XR2 A 21 -1.052 -3.493 -3.596 1.00 0.19 C HETATM 388 C11 XR2 A 21 0.146 -3.683 -2.907 1.00 0.19 C HETATM 389 N5 XR2 A 21 -2.258 -3.782 -3.079 1.00 0.22 N HETATM 390 N10 XR2 A 21 0.094 -4.195 -1.633 1.00 0.22 N HETATM 391 C13 XR2 A 21 -2.274 -4.278 -1.831 1.00 0.23 C HETATM 392 C14 XR2 A 21 -1.128 -4.499 -1.076 1.00 0.24 C HETATM 393 C6 XR2 A 21 -3.526 -4.579 -1.290 1.00 0.27 C HETATM 394 C7 XR2 A 21 -3.634 -5.102 0.000 1.00 0.31 C HETATM 395 C8 XR2 A 21 -2.481 -5.320 0.752 1.00 0.32 C HETATM 396 C9 XR2 A 21 -1.251 -5.032 0.242 1.00 0.29 C HETATM 397 C9A XR2 A 21 -0.005 -5.298 1.087 1.00 0.34 C HETATM 398 C XR2 A 21 2.679 -3.490 -2.822 1.00 0.22 C HETATM 399 O XR2 A 21 2.828 -4.293 -1.903 1.00 0.32 O HETATM 400 N XR2 A 21 3.546 -2.527 -3.040 1.00 0.20 N HETATM 401 CA XR2 A 21 4.414 -1.990 -1.946 1.00 0.25 C HETATM 402 CB XR2 A 21 3.450 -1.531 -0.843 1.00 0.33 C HETATM 403 NG XR2 A 21 2.723 -0.346 -1.406 1.00 0.24 N HETATM 404 CD XR2 A 21 3.086 0.836 -0.565 1.00 0.34 C HETATM 405 N' XR2 A 21 1.786 3.931 3.219 1.00 0.21 N HETATM 406 C' XR2 A 21 1.500 5.026 2.551 1.00 0.23 C HETATM 407 O' XR2 A 21 2.380 5.715 2.040 1.00 0.32 O HETATM 408 C1' XR2 A 21 0.051 5.201 2.154 1.00 0.18 C HETATM 409 C2' XR2 A 21 -0.909 4.796 3.071 1.00 0.19 C HETATM 410 C3' XR2 A 21 -2.259 4.885 2.770 1.00 0.22 C HETATM 411 C4' XR2 A 21 -2.645 5.395 1.531 1.00 0.21 C HETATM 412 CCX XR2 A 21 -1.680 5.810 0.604 1.00 0.18 C HETATM 413 N5' XR2 A 21 -2.135 6.289 -0.566 1.00 0.21 N HETATM 414 CDX XR2 A 21 -1.208 6.686 -1.454 1.00 0.22 C HETATM 415 CEX XR2 A 21 0.160 6.626 -1.218 1.00 0.22 C HETATM 416 NAX XR2 A 21 0.597 6.131 -0.009 1.00 0.22 N HETATM 417 CBX XR2 A 21 -0.325 5.712 0.921 1.00 0.18 C HETATM 418 C9' XR2 A 21 1.064 7.075 -2.226 1.00 0.28 C HETATM 419 C8' XR2 A 21 0.586 7.560 -3.407 1.00 0.30 C HETATM 420 C7' XR2 A 21 -0.786 7.626 -3.648 1.00 0.29 C HETATM 421 C6' XR2 A 21 -1.678 7.186 -2.671 1.00 0.25 C HETATM 422 C9X XR2 A 21 2.573 7.032 -1.986 1.00 0.33 C HETATM 423 CA' XR2 A 21 3.040 3.158 2.957 1.00 0.26 C HETATM 424 CB' XR2 A 21 3.010 2.816 1.461 1.00 0.34 C HETATM 425 NG' XR2 A 21 1.887 1.839 1.290 1.00 0.24 N HETATM 426 CD' XR2 A 21 2.491 0.549 0.827 1.00 0.35 C HETATM 0 HG2' XR2 A 21 1.387 1.708 2.169 1.00 0.24 H new HETATM 0 HG1' XR2 A 21 1.210 2.184 0.610 1.00 0.24 H new HETATM 0 HD2' XR2 A 21 1.739 -0.238 0.775 1.00 0.35 H new HETATM 0 HD1' XR2 A 21 3.262 0.208 1.518 1.00 0.35 H new HETATM 0 HB2' XR2 A 21 2.847 3.710 0.858 1.00 0.34 H new HETATM 0 HB1' XR2 A 21 3.957 2.384 1.139 1.00 0.34 H new HETATM 0 HA2' XR2 A 21 3.923 3.747 3.207 1.00 0.26 H new HETATM 0 HA1' XR2 A 21 3.077 2.254 3.565 1.00 0.26 H new HETATM 0 H93' XR2 A 21 2.822 7.648 -1.122 1.00 0.33 H new HETATM 0 H92' XR2 A 21 2.883 6.004 -1.800 1.00 0.33 H new HETATM 0 H91' XR2 A 21 3.092 7.414 -2.865 1.00 0.33 H new HETATM 0 H10' XR2 A 21 1.595 6.076 0.194 1.00 0.22 H new HETATM 0 HN' XR2 A 21 1.137 3.600 3.933 1.00 0.21 H new HETATM 0 HN XR2 A 21 3.629 -2.136 -3.978 1.00 0.20 H new HETATM 0 HG2 XR2 A 21 2.987 -0.190 -2.379 1.00 0.24 H new HETATM 0 HG1 XR2 A 21 1.715 -0.502 -1.392 1.00 0.24 H new HETATM 0 HD2 XR2 A 21 4.167 0.962 -0.511 1.00 0.34 H new HETATM 0 HD1 XR2 A 21 2.678 1.756 -0.984 1.00 0.34 H new HETATM 0 HB2 XR2 A 21 2.754 -2.326 -0.575 1.00 0.33 H new HETATM 0 HB1 XR2 A 21 3.992 -1.263 0.064 1.00 0.33 H new HETATM 0 HA2 XR2 A 21 5.097 -2.755 -1.576 1.00 0.25 H new HETATM 0 HA1 XR2 A 21 5.026 -1.161 -2.302 1.00 0.25 H new HETATM 0 H93 XR2 A 21 0.635 -6.017 0.575 1.00 0.34 H new HETATM 0 H92 XR2 A 21 0.541 -4.366 1.234 1.00 0.34 H new HETATM 0 H91 XR2 A 21 -0.301 -5.701 2.055 1.00 0.34 H new HETATM 0 H8' XR2 A 21 1.284 7.900 -4.172 1.00 0.30 H new HETATM 0 H8 XR2 A 21 -2.564 -5.726 1.760 1.00 0.32 H new HETATM 0 H7' XR2 A 21 -1.159 8.019 -4.594 1.00 0.29 H new HETATM 0 H7 XR2 A 21 -4.613 -5.338 0.416 1.00 0.31 H new HETATM 0 H6' XR2 A 21 -2.751 7.232 -2.858 1.00 0.25 H new HETATM 0 H6 XR2 A 21 -4.426 -4.404 -1.880 1.00 0.27 H new HETATM 0 H4' XR2 A 21 -3.703 5.471 1.282 1.00 0.21 H new HETATM 0 H4 XR2 A 21 -1.968 -2.831 -5.436 1.00 0.21 H new HETATM 0 H3' XR2 A 21 -3.009 4.561 3.492 1.00 0.22 H new HETATM 0 H3 XR2 A 21 0.191 -2.246 -6.518 1.00 0.21 H new HETATM 0 H2' XR2 A 21 -0.598 4.403 4.039 1.00 0.19 H new HETATM 0 H2 XR2 A 21 2.307 -2.594 -5.282 1.00 0.18 H new HETATM 0 H10 XR2 A 21 0.953 -4.349 -1.105 1.00 0.22 H new