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 61:sc= 0.354 USER MOD Single : A 2 DT C7 :methyl -30:sc= -0.0355 (180deg=-0.142) USER MOD Single : A 6 DT C7 :methyl 150:sc= -0.542 (180deg=-0.542) USER MOD Single : A 6 DT O3' : rot 180:sc= 0 USER MOD Single : B 11 DA O5' : rot 58:sc= 0.362 USER MOD Single : B 12 DT C7 :methyl -30:sc= -0.0343 (180deg=-0.131) USER MOD Single : B 16 DT C7 :methyl 150:sc= -0.552 (180deg=-0.552) USER MOD Single : B 16 DT O3' : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 O5' DA A 1 3.796 -11.853 -6.112 1.00 0.81 O ATOM 2 C5' DA A 1 4.266 -12.127 -7.435 1.00 0.78 C ATOM 3 C4' DA A 1 3.979 -10.968 -8.386 1.00 0.61 C ATOM 4 O4' DA A 1 2.557 -10.742 -8.500 1.00 0.59 O ATOM 5 C3' DA A 1 4.624 -9.684 -7.882 1.00 0.50 C ATOM 6 O3' DA A 1 5.471 -9.117 -8.890 1.00 0.41 O ATOM 7 C2' DA A 1 3.485 -8.759 -7.541 1.00 0.42 C ATOM 8 C1' DA A 1 2.199 -9.490 -7.881 1.00 0.48 C ATOM 9 N9 DA A 1 1.374 -9.730 -6.681 1.00 0.50 N ATOM 10 C8 DA A 1 1.737 -10.168 -5.452 1.00 0.56 C ATOM 11 N7 DA A 1 0.804 -10.328 -4.575 1.00 0.58 N ATOM 12 C5 DA A 1 -0.330 -9.954 -5.301 1.00 0.53 C ATOM 13 C6 DA A 1 -1.685 -9.891 -4.970 1.00 0.55 C ATOM 14 N6 DA A 1 -2.153 -10.222 -3.768 1.00 0.59 N ATOM 15 N1 DA A 1 -2.538 -9.479 -5.924 1.00 0.56 N ATOM 16 C2 DA A 1 -2.085 -9.148 -7.136 1.00 0.54 C ATOM 17 N3 DA A 1 -0.826 -9.171 -7.557 1.00 0.50 N ATOM 18 C4 DA A 1 0.008 -9.587 -6.583 1.00 0.50 C ATOM 0 H5' DA A 1 3.790 -13.033 -7.810 1.00 0.78 H new ATOM 0 H5'' DA A 1 5.339 -12.319 -7.408 1.00 0.78 H new ATOM 0 H4' DA A 1 4.393 -11.235 -9.358 1.00 0.61 H new ATOM 0 H3' DA A 1 5.257 -9.863 -7.013 1.00 0.50 H new ATOM 0 H2' DA A 1 3.509 -8.492 -6.484 1.00 0.42 H new ATOM 0 H2'' DA A 1 3.561 -7.830 -8.106 1.00 0.42 H new ATOM 0 HO5' DA A 1 2.825 -11.722 -6.130 1.00 0.81 H new ATOM 0 H1' DA A 1 1.602 -8.879 -8.557 1.00 0.48 H new ATOM 0 H8 DA A 1 2.770 -10.376 -5.215 1.00 0.56 H new ATOM 0 H61 DA A 1 -3.153 -10.159 -3.575 1.00 0.59 H new ATOM 0 H62 DA A 1 -1.512 -10.539 -3.041 1.00 0.59 H new ATOM 0 H2 DA A 1 -2.825 -8.826 -7.853 1.00 0.54 H new ATOM 31 P DT A 2 6.324 -7.783 -8.602 1.00 0.39 P ATOM 32 OP1 DT A 2 7.297 -7.609 -9.704 1.00 0.41 O ATOM 33 OP2 DT A 2 6.798 -7.824 -7.200 1.00 0.53 O ATOM 34 O5' DT A 2 5.209 -6.638 -8.731 1.00 0.28 O ATOM 35 C5' DT A 2 4.575 -6.393 -9.987 1.00 0.21 C ATOM 36 C4' DT A 2 3.386 -5.462 -9.828 1.00 0.21 C ATOM 37 O4' DT A 2 2.333 -6.090 -9.061 1.00 0.24 O ATOM 38 C3' DT A 2 3.801 -4.196 -9.096 1.00 0.25 C ATOM 39 O3' DT A 2 3.819 -3.069 -9.977 1.00 0.36 O ATOM 40 C2' DT A 2 2.789 -4.017 -7.998 1.00 0.24 C ATOM 41 C1' DT A 2 1.765 -5.121 -8.161 1.00 0.22 C ATOM 42 N1 DT A 2 1.426 -5.713 -6.851 1.00 0.20 N ATOM 43 C2 DT A 2 0.097 -5.719 -6.477 1.00 0.24 C ATOM 44 O2 DT A 2 -0.793 -5.306 -7.214 1.00 0.32 O ATOM 45 N3 DT A 2 -0.177 -6.225 -5.222 1.00 0.27 N ATOM 46 C4 DT A 2 0.746 -6.719 -4.322 1.00 0.30 C ATOM 47 O4 DT A 2 0.382 -7.138 -3.224 1.00 0.39 O ATOM 48 C5 DT A 2 2.111 -6.680 -4.801 1.00 0.30 C ATOM 49 C7 DT A 2 3.237 -7.201 -3.911 1.00 0.41 C ATOM 50 C6 DT A 2 2.402 -6.188 -6.025 1.00 0.24 C ATOM 0 H5' DT A 2 4.246 -7.337 -10.422 1.00 0.21 H new ATOM 0 H5'' DT A 2 5.293 -5.956 -10.681 1.00 0.21 H new ATOM 0 H4' DT A 2 3.024 -5.225 -10.829 1.00 0.21 H new ATOM 0 H3' DT A 2 4.813 -4.276 -8.698 1.00 0.25 H new ATOM 0 H2' DT A 2 3.266 -4.074 -7.020 1.00 0.24 H new ATOM 0 H2'' DT A 2 2.315 -3.038 -8.065 1.00 0.24 H new ATOM 0 H1' DT A 2 0.831 -4.738 -8.571 1.00 0.22 H new ATOM 0 H3 DT A 2 -1.155 -6.235 -4.932 1.00 0.27 H new ATOM 0 H71 DT A 2 2.970 -7.056 -2.864 1.00 0.41 H new ATOM 0 H72 DT A 2 3.391 -8.263 -4.103 1.00 0.41 H new ATOM 0 H73 DT A 2 4.155 -6.656 -4.130 1.00 0.41 H new ATOM 0 H6 DT A 2 3.430 -6.170 -6.357 1.00 0.24 H new ATOM 63 P DG A 3 4.129 -1.597 -9.409 1.00 0.46 P ATOM 64 OP1 DG A 3 4.551 -0.742 -10.541 1.00 0.58 O ATOM 65 OP2 DG A 3 4.996 -1.728 -8.214 1.00 0.47 O ATOM 66 O5' DG A 3 2.677 -1.114 -8.921 1.00 0.45 O ATOM 67 C5' DG A 3 1.598 -0.986 -9.858 1.00 0.47 C ATOM 68 C4' DG A 3 0.584 0.059 -9.426 1.00 0.48 C ATOM 69 O4' DG A 3 -0.016 -0.304 -8.162 1.00 0.42 O ATOM 70 C3' DG A 3 1.250 1.417 -9.262 1.00 0.51 C ATOM 71 O3' DG A 3 0.800 2.326 -10.277 1.00 0.59 O ATOM 72 C2' DG A 3 0.874 1.889 -7.880 1.00 0.46 C ATOM 73 C1' DG A 3 -0.044 0.839 -7.285 1.00 0.42 C ATOM 74 N9 DG A 3 0.381 0.478 -5.920 1.00 0.40 N ATOM 75 C8 DG A 3 1.625 0.337 -5.421 1.00 0.40 C ATOM 76 N7 DG A 3 1.742 0.017 -4.168 1.00 0.40 N ATOM 77 C5 DG A 3 0.396 -0.062 -3.778 1.00 0.39 C ATOM 78 C6 DG A 3 -0.178 -0.370 -2.512 1.00 0.39 C ATOM 79 O6 DG A 3 0.393 -0.627 -1.450 1.00 0.41 O ATOM 80 N1 DG A 3 -1.566 -0.336 -2.561 1.00 0.40 N ATOM 81 C2 DG A 3 -2.316 -0.041 -3.682 1.00 0.40 C ATOM 82 N2 DG A 3 -3.638 -0.021 -3.522 1.00 0.43 N ATOM 83 N3 DG A 3 -1.785 0.245 -4.871 1.00 0.40 N ATOM 84 C4 DG A 3 -0.437 0.219 -4.851 1.00 0.39 C ATOM 0 H5' DG A 3 1.100 -1.949 -9.969 1.00 0.47 H new ATOM 0 H5'' DG A 3 1.998 -0.719 -10.836 1.00 0.47 H new ATOM 0 H4' DG A 3 -0.182 0.111 -10.200 1.00 0.48 H new ATOM 0 H3' DG A 3 2.333 1.359 -9.372 1.00 0.51 H new ATOM 0 H2' DG A 3 1.763 2.019 -7.262 1.00 0.46 H new ATOM 0 H2'' DG A 3 0.374 2.856 -7.926 1.00 0.46 H new ATOM 0 H1' DG A 3 -1.060 1.224 -7.201 1.00 0.42 H new ATOM 0 H8 DG A 3 2.496 0.485 -6.043 1.00 0.40 H new ATOM 0 H1 DG A 3 -2.071 -0.546 -1.700 1.00 0.40 H new ATOM 0 H21 DG A 3 -4.244 0.191 -4.314 1.00 0.43 H new ATOM 0 H22 DG A 3 -4.044 -0.218 -2.607 1.00 0.43 H new ATOM 96 P DC A 4 0.944 3.921 -10.103 1.00 0.57 P ATOM 97 OP1 DC A 4 0.860 4.545 -11.440 1.00 0.67 O ATOM 98 OP2 DC A 4 2.108 4.197 -9.230 1.00 0.59 O ATOM 99 O5' DC A 4 -0.394 4.286 -9.291 1.00 0.48 O ATOM 100 C5' DC A 4 -1.675 3.931 -9.820 1.00 0.52 C ATOM 101 C4' DC A 4 -2.786 4.192 -8.813 1.00 0.48 C ATOM 102 O4' DC A 4 -2.633 3.351 -7.647 1.00 0.52 O ATOM 103 C3' DC A 4 -2.758 5.640 -8.359 1.00 0.38 C ATOM 104 O3' DC A 4 -3.866 6.374 -8.892 1.00 0.45 O ATOM 105 C2' DC A 4 -2.801 5.597 -6.856 1.00 0.39 C ATOM 106 C1' DC A 4 -2.758 4.138 -6.444 1.00 0.45 C ATOM 107 N1 DC A 4 -1.625 3.897 -5.527 1.00 0.42 N ATOM 108 C2 DC A 4 -1.907 3.448 -4.244 1.00 0.44 C ATOM 109 O2 DC A 4 -3.066 3.233 -3.896 1.00 0.49 O ATOM 110 N3 DC A 4 -0.870 3.259 -3.386 1.00 0.44 N ATOM 111 C4 DC A 4 0.391 3.497 -3.765 1.00 0.43 C ATOM 112 N4 DC A 4 1.379 3.323 -2.887 1.00 0.46 N ATOM 113 C5 DC A 4 0.687 3.954 -5.086 1.00 0.42 C ATOM 114 C6 DC A 4 -0.347 4.140 -5.928 1.00 0.40 C ATOM 0 H5' DC A 4 -1.675 2.877 -10.099 1.00 0.52 H new ATOM 0 H5'' DC A 4 -1.865 4.501 -10.729 1.00 0.52 H new ATOM 0 H4' DC A 4 -3.733 3.969 -9.305 1.00 0.48 H new ATOM 0 H3' DC A 4 -1.864 6.152 -8.716 1.00 0.38 H new ATOM 0 H2' DC A 4 -1.957 6.141 -6.432 1.00 0.39 H new ATOM 0 H2'' DC A 4 -3.707 6.075 -6.484 1.00 0.39 H new ATOM 0 H1' DC A 4 -3.667 3.859 -5.910 1.00 0.45 H new ATOM 0 H41 DC A 4 2.344 3.501 -3.164 1.00 0.46 H new ATOM 0 H42 DC A 4 1.169 3.012 -1.939 1.00 0.46 H new ATOM 0 H5 DC A 4 1.704 4.143 -5.398 1.00 0.42 H new ATOM 0 H6 DC A 4 -0.160 4.486 -6.934 1.00 0.40 H new ATOM 126 P DA A 5 -3.976 7.964 -8.667 1.00 0.44 P ATOM 127 OP1 DA A 5 -4.874 8.518 -9.705 1.00 0.59 O ATOM 128 OP2 DA A 5 -2.608 8.510 -8.506 1.00 0.38 O ATOM 129 O5' DA A 5 -4.726 8.057 -7.247 1.00 0.48 O ATOM 130 C5' DA A 5 -6.033 7.498 -7.086 1.00 0.57 C ATOM 131 C4' DA A 5 -6.789 8.135 -5.925 1.00 0.61 C ATOM 132 O4' DA A 5 -6.082 7.957 -4.679 1.00 0.53 O ATOM 133 C3' DA A 5 -6.973 9.626 -6.152 1.00 0.64 C ATOM 134 O3' DA A 5 -8.320 9.930 -6.533 1.00 0.80 O ATOM 135 C2' DA A 5 -6.617 10.276 -4.845 1.00 0.61 C ATOM 136 C1' DA A 5 -6.095 9.189 -3.929 1.00 0.53 C ATOM 137 N9 DA A 5 -4.747 9.522 -3.444 1.00 0.42 N ATOM 138 C8 DA A 5 -3.721 10.097 -4.106 1.00 0.40 C ATOM 139 N7 DA A 5 -2.623 10.298 -3.452 1.00 0.38 N ATOM 140 C5 DA A 5 -2.956 9.793 -2.188 1.00 0.36 C ATOM 141 C6 DA A 5 -2.244 9.688 -0.986 1.00 0.36 C ATOM 142 N6 DA A 5 -0.986 10.105 -0.843 1.00 0.40 N ATOM 143 N1 DA A 5 -2.880 9.138 0.064 1.00 0.36 N ATOM 144 C2 DA A 5 -4.140 8.714 -0.056 1.00 0.39 C ATOM 145 N3 DA A 5 -4.904 8.764 -1.142 1.00 0.42 N ATOM 146 C4 DA A 5 -4.248 9.319 -2.178 1.00 0.39 C ATOM 0 H5' DA A 5 -5.950 6.424 -6.918 1.00 0.57 H new ATOM 0 H5'' DA A 5 -6.601 7.634 -8.006 1.00 0.57 H new ATOM 0 H4' DA A 5 -7.759 7.641 -5.871 1.00 0.61 H new ATOM 0 H3' DA A 5 -6.344 9.989 -6.965 1.00 0.64 H new ATOM 0 H2' DA A 5 -5.863 11.049 -4.993 1.00 0.61 H new ATOM 0 H2'' DA A 5 -7.489 10.762 -4.407 1.00 0.61 H new ATOM 0 H1' DA A 5 -6.735 9.090 -3.052 1.00 0.53 H new ATOM 0 H8 DA A 5 -3.813 10.379 -5.144 1.00 0.40 H new ATOM 0 H61 DA A 5 -0.514 10.004 0.056 1.00 0.40 H new ATOM 0 H62 DA A 5 -0.495 10.525 -1.632 1.00 0.40 H new ATOM 0 H2 DA A 5 -4.588 8.283 0.827 1.00 0.39 H new ATOM 158 P DT A 6 -8.860 11.450 -6.503 1.00 0.90 P ATOM 159 OP1 DT A 6 -10.193 11.479 -7.145 1.00 1.06 O ATOM 160 OP2 DT A 6 -7.784 12.338 -6.997 1.00 0.89 O ATOM 161 O5' DT A 6 -9.055 11.718 -4.927 1.00 0.88 O ATOM 162 C5' DT A 6 -10.034 10.985 -4.183 1.00 0.93 C ATOM 163 C4' DT A 6 -10.114 11.459 -2.736 1.00 0.95 C ATOM 164 O4' DT A 6 -8.874 11.200 -2.044 1.00 0.84 O ATOM 165 C3' DT A 6 -10.392 12.956 -2.666 1.00 1.05 C ATOM 166 O3' DT A 6 -11.643 13.213 -2.019 1.00 1.23 O ATOM 167 C2' DT A 6 -9.250 13.546 -1.883 1.00 1.01 C ATOM 168 C1' DT A 6 -8.457 12.378 -1.331 1.00 0.87 C ATOM 169 N1 DT A 6 -7.002 12.592 -1.473 1.00 0.77 N ATOM 170 C2 DT A 6 -6.227 12.453 -0.338 1.00 0.73 C ATOM 171 O2 DT A 6 -6.712 12.191 0.761 1.00 0.79 O ATOM 172 N3 DT A 6 -4.870 12.637 -0.505 1.00 0.66 N ATOM 173 C4 DT A 6 -4.227 12.946 -1.689 1.00 0.65 C ATOM 174 O4 DT A 6 -3.008 13.077 -1.719 1.00 0.65 O ATOM 175 C5 DT A 6 -5.115 13.077 -2.822 1.00 0.70 C ATOM 176 C7 DT A 6 -4.541 13.447 -4.189 1.00 0.74 C ATOM 177 C6 DT A 6 -6.444 12.897 -2.685 1.00 0.75 C ATOM 0 H5' DT A 6 -9.788 9.923 -4.205 1.00 0.93 H new ATOM 0 H5'' DT A 6 -11.009 11.096 -4.657 1.00 0.93 H new ATOM 0 H4' DT A 6 -10.928 10.910 -2.263 1.00 0.95 H new ATOM 0 H3' DT A 6 -10.464 13.397 -3.660 1.00 1.05 H new ATOM 0 H2' DT A 6 -8.625 14.172 -2.520 1.00 1.01 H new ATOM 0 H2'' DT A 6 -9.619 14.180 -1.077 1.00 1.01 H new ATOM 0 HO3' DT A 6 -11.800 14.180 -1.983 1.00 1.23 H new ATOM 0 H1' DT A 6 -8.649 12.270 -0.263 1.00 0.87 H new ATOM 0 H3 DT A 6 -4.285 12.535 0.325 1.00 0.66 H new ATOM 0 H71 DT A 6 -5.157 13.008 -4.973 1.00 0.74 H new ATOM 0 H72 DT A 6 -4.533 14.531 -4.299 1.00 0.74 H new ATOM 0 H73 DT A 6 -3.523 13.066 -4.271 1.00 0.74 H new ATOM 0 H6 DT A 6 -7.082 12.996 -3.551 1.00 0.75 H new TER 191 DT A 6 ATOM 192 O5' DA B 11 1.671 13.235 6.370 1.00 0.82 O ATOM 193 C5' DA B 11 1.167 13.508 7.681 1.00 0.78 C ATOM 194 C4' DA B 11 0.100 12.497 8.094 1.00 0.61 C ATOM 195 O4' DA B 11 -1.034 12.560 7.202 1.00 0.59 O ATOM 196 C3' DA B 11 0.656 11.081 8.057 1.00 0.50 C ATOM 197 O3' DA B 11 0.471 10.434 9.323 1.00 0.40 O ATOM 198 C2' DA B 11 -0.103 10.371 6.965 1.00 0.42 C ATOM 199 C1' DA B 11 -1.113 11.359 6.408 1.00 0.48 C ATOM 200 N9 DA B 11 -0.845 11.665 4.989 1.00 0.50 N ATOM 201 C8 DA B 11 0.329 11.935 4.365 1.00 0.57 C ATOM 202 N7 DA B 11 0.285 12.209 3.105 1.00 0.59 N ATOM 203 C5 DA B 11 -1.085 12.114 2.844 1.00 0.54 C ATOM 204 C6 DA B 11 -1.840 12.290 1.682 1.00 0.55 C ATOM 205 N6 DA B 11 -1.300 12.618 0.509 1.00 0.60 N ATOM 206 N1 DA B 11 -3.171 12.120 1.775 1.00 0.56 N ATOM 207 C2 DA B 11 -3.729 11.796 2.945 1.00 0.55 C ATOM 208 N3 DA B 11 -3.110 11.606 4.104 1.00 0.51 N ATOM 209 C4 DA B 11 -1.779 11.782 3.984 1.00 0.50 C ATOM 0 H5' DA B 11 0.747 14.513 7.708 1.00 0.78 H new ATOM 0 H5'' DA B 11 1.987 13.486 8.399 1.00 0.78 H new ATOM 0 H4' DA B 11 -0.210 12.747 9.109 1.00 0.61 H new ATOM 0 H3' DA B 11 1.728 11.072 7.860 1.00 0.50 H new ATOM 0 H2' DA B 11 0.576 10.031 6.182 1.00 0.42 H new ATOM 0 H2'' DA B 11 -0.605 9.487 7.357 1.00 0.42 H new ATOM 0 HO5' DA B 11 0.932 13.248 5.726 1.00 0.82 H new ATOM 0 H1' DA B 11 -2.113 10.927 6.457 1.00 0.48 H new ATOM 0 H8 DA B 11 1.265 11.921 4.903 1.00 0.57 H new ATOM 0 H61 DA B 11 -1.895 12.735 -0.311 1.00 0.60 H new ATOM 0 H62 DA B 11 -0.292 12.752 0.431 1.00 0.60 H new ATOM 0 H2 DA B 11 -4.802 11.675 2.948 1.00 0.55 H new ATOM 222 P DT B 12 1.020 8.943 9.581 1.00 0.38 P ATOM 223 OP1 DT B 12 0.938 8.664 11.033 1.00 0.41 O ATOM 224 OP2 DT B 12 2.312 8.791 8.874 1.00 0.53 O ATOM 225 O5' DT B 12 -0.079 8.047 8.834 1.00 0.29 O ATOM 226 C5' DT B 12 -1.426 8.019 9.310 1.00 0.22 C ATOM 227 C4' DT B 12 -2.344 7.326 8.318 1.00 0.22 C ATOM 228 O4' DT B 12 -2.458 8.088 7.095 1.00 0.24 O ATOM 229 C3' DT B 12 -1.795 5.953 7.959 1.00 0.26 C ATOM 230 O3' DT B 12 -2.589 4.911 8.532 1.00 0.37 O ATOM 231 C2' DT B 12 -1.814 5.891 6.455 1.00 0.24 C ATOM 232 C1' DT B 12 -2.441 7.184 5.973 1.00 0.22 C ATOM 233 N1 DT B 12 -1.683 7.735 4.831 1.00 0.21 N ATOM 234 C2 DT B 12 -2.378 7.972 3.661 1.00 0.25 C ATOM 235 O2 DT B 12 -3.589 7.793 3.570 1.00 0.32 O ATOM 236 N3 DT B 12 -1.631 8.429 2.594 1.00 0.27 N ATOM 237 C4 DT B 12 -0.272 8.671 2.594 1.00 0.31 C ATOM 238 O4 DT B 12 0.289 9.072 1.575 1.00 0.39 O ATOM 239 C5 DT B 12 0.372 8.403 3.862 1.00 0.31 C ATOM 240 C7 DT B 12 1.874 8.632 4.009 1.00 0.42 C ATOM 241 C6 DT B 12 -0.336 7.954 4.918 1.00 0.24 C ATOM 0 H5' DT B 12 -1.775 9.037 9.483 1.00 0.22 H new ATOM 0 H5'' DT B 12 -1.465 7.502 10.269 1.00 0.22 H new ATOM 0 H4' DT B 12 -3.322 7.237 8.791 1.00 0.22 H new ATOM 0 H3' DT B 12 -0.788 5.810 8.352 1.00 0.26 H new ATOM 0 H2' DT B 12 -0.804 5.780 6.060 1.00 0.24 H new ATOM 0 H2'' DT B 12 -2.388 5.031 6.110 1.00 0.24 H new ATOM 0 H1' DT B 12 -3.457 7.020 5.614 1.00 0.22 H new ATOM 0 H3 DT B 12 -2.131 8.605 1.722 1.00 0.27 H new ATOM 0 H71 DT B 12 2.363 8.468 3.049 1.00 0.42 H new ATOM 0 H72 DT B 12 2.056 9.655 4.338 1.00 0.42 H new ATOM 0 H73 DT B 12 2.278 7.937 4.745 1.00 0.42 H new ATOM 0 H6 DT B 12 0.171 7.763 5.852 1.00 0.24 H new ATOM 254 P DG B 13 -2.265 3.371 8.206 1.00 0.46 P ATOM 255 OP1 DG B 13 -2.891 2.533 9.255 1.00 0.58 O ATOM 256 OP2 DG B 13 -0.816 3.246 7.924 1.00 0.46 O ATOM 257 O5' DG B 13 -3.062 3.143 6.831 1.00 0.46 O ATOM 258 C5' DG B 13 -4.488 3.293 6.782 1.00 0.48 C ATOM 259 C4' DG B 13 -5.117 2.437 5.698 1.00 0.48 C ATOM 260 O4' DG B 13 -4.624 2.815 4.394 1.00 0.43 O ATOM 261 C3' DG B 13 -4.792 0.966 5.919 1.00 0.52 C ATOM 262 O3' DG B 13 -5.971 0.237 6.291 1.00 0.59 O ATOM 263 C2' DG B 13 -4.221 0.476 4.612 1.00 0.46 C ATOM 264 C1' DG B 13 -4.273 1.638 3.641 1.00 0.43 C ATOM 265 N9 DG B 13 -2.977 1.812 2.956 1.00 0.40 N ATOM 266 C8 DG B 13 -1.721 1.676 3.439 1.00 0.40 C ATOM 267 N7 DG B 13 -0.735 1.877 2.620 1.00 0.40 N ATOM 268 C5 DG B 13 -1.419 2.185 1.433 1.00 0.38 C ATOM 269 C6 DG B 13 -0.916 2.506 0.140 1.00 0.39 C ATOM 270 O6 DG B 13 0.256 2.570 -0.234 1.00 0.41 O ATOM 271 N1 DG B 13 -1.945 2.744 -0.761 1.00 0.39 N ATOM 272 C2 DG B 13 -3.293 2.680 -0.466 1.00 0.40 C ATOM 273 N2 DG B 13 -4.132 2.905 -1.477 1.00 0.43 N ATOM 274 N3 DG B 13 -3.771 2.383 0.742 1.00 0.40 N ATOM 275 C4 DG B 13 -2.790 2.147 1.638 1.00 0.39 C ATOM 0 H5' DG B 13 -4.736 4.340 6.606 1.00 0.48 H new ATOM 0 H5'' DG B 13 -4.914 3.023 7.749 1.00 0.48 H new ATOM 0 H4' DG B 13 -6.195 2.593 5.746 1.00 0.48 H new ATOM 0 H3' DG B 13 -4.082 0.822 6.733 1.00 0.52 H new ATOM 0 H2' DG B 13 -3.196 0.130 4.745 1.00 0.46 H new ATOM 0 H2'' DG B 13 -4.796 -0.369 4.233 1.00 0.46 H new ATOM 0 H1' DG B 13 -5.015 1.452 2.865 1.00 0.43 H new ATOM 0 H8 DG B 13 -1.545 1.409 4.471 1.00 0.40 H new ATOM 0 H1 DG B 13 -1.685 2.985 -1.717 1.00 0.39 H new ATOM 0 H21 DG B 13 -5.139 2.871 -1.321 1.00 0.43 H new ATOM 0 H22 DG B 13 -3.767 3.111 -2.407 1.00 0.43 H new ATOM 287 P DC B 14 -6.054 -1.365 6.134 1.00 0.57 P ATOM 288 OP1 DC B 14 -7.135 -1.863 7.011 1.00 0.67 O ATOM 289 OP2 DC B 14 -4.688 -1.922 6.255 1.00 0.59 O ATOM 290 O5' DC B 14 -6.530 -1.522 4.607 1.00 0.48 O ATOM 291 C5' DC B 14 -7.733 -0.889 4.160 1.00 0.51 C ATOM 292 C4' DC B 14 -7.895 -1.004 2.650 1.00 0.48 C ATOM 293 O4' DC B 14 -6.839 -0.294 1.964 1.00 0.52 O ATOM 294 C3' DC B 14 -7.843 -2.460 2.221 1.00 0.38 C ATOM 295 O3' DC B 14 -9.133 -2.925 1.810 1.00 0.45 O ATOM 296 C2' DC B 14 -6.854 -2.519 1.088 1.00 0.39 C ATOM 297 C1' DC B 14 -6.267 -1.127 0.933 1.00 0.45 C ATOM 298 N1 DC B 14 -4.794 -1.175 1.044 1.00 0.42 N ATOM 299 C2 DC B 14 -4.044 -0.773 -0.054 1.00 0.44 C ATOM 300 O2 DC B 14 -4.594 -0.364 -1.073 1.00 0.49 O ATOM 301 N3 DC B 14 -2.689 -0.850 0.030 1.00 0.43 N ATOM 302 C4 DC B 14 -2.091 -1.299 1.140 1.00 0.43 C ATOM 303 N4 DC B 14 -0.761 -1.381 1.174 1.00 0.46 N ATOM 304 C5 DC B 14 -2.858 -1.708 2.274 1.00 0.42 C ATOM 305 C6 DC B 14 -4.198 -1.631 2.183 1.00 0.40 C ATOM 0 H5' DC B 14 -7.721 0.163 4.447 1.00 0.51 H new ATOM 0 H5'' DC B 14 -8.591 -1.344 4.655 1.00 0.51 H new ATOM 0 H4' DC B 14 -8.860 -0.570 2.390 1.00 0.48 H new ATOM 0 H3' DC B 14 -7.540 -3.107 3.045 1.00 0.38 H new ATOM 0 H2' DC B 14 -6.070 -3.246 1.299 1.00 0.39 H new ATOM 0 H2'' DC B 14 -7.343 -2.836 0.167 1.00 0.39 H new ATOM 0 H1' DC B 14 -6.503 -0.717 -0.049 1.00 0.45 H new ATOM 0 H41 DC B 14 -0.292 -1.721 2.014 1.00 0.46 H new ATOM 0 H42 DC B 14 -0.212 -1.103 0.360 1.00 0.46 H new ATOM 0 H5 DC B 14 -2.379 -2.067 3.173 1.00 0.42 H new ATOM 0 H6 DC B 14 -4.809 -1.934 3.021 1.00 0.40 H new ATOM 317 P DA B 15 -9.363 -4.475 1.444 1.00 0.44 P ATOM 318 OP1 DA B 15 -10.809 -4.770 1.558 1.00 0.59 O ATOM 319 OP2 DA B 15 -8.382 -5.285 2.203 1.00 0.38 O ATOM 320 O5' DA B 15 -8.960 -4.523 -0.112 1.00 0.48 O ATOM 321 C5' DA B 15 -9.677 -3.734 -1.067 1.00 0.57 C ATOM 322 C4' DA B 15 -9.553 -4.295 -2.481 1.00 0.61 C ATOM 323 O4' DA B 15 -8.173 -4.348 -2.903 1.00 0.53 O ATOM 324 C3' DA B 15 -10.119 -5.704 -2.556 1.00 0.65 C ATOM 325 O3' DA B 15 -11.394 -5.715 -3.207 1.00 0.80 O ATOM 326 C2' DA B 15 -9.106 -6.504 -3.329 1.00 0.61 C ATOM 327 C1' DA B 15 -7.908 -5.604 -3.561 1.00 0.53 C ATOM 328 N9 DA B 15 -6.682 -6.226 -3.033 1.00 0.43 N ATOM 329 C8 DA B 15 -6.502 -6.942 -1.898 1.00 0.40 C ATOM 330 N7 DA B 15 -5.317 -7.395 -1.660 1.00 0.39 N ATOM 331 C5 DA B 15 -4.609 -6.927 -2.773 1.00 0.36 C ATOM 332 C6 DA B 15 -3.272 -7.048 -3.168 1.00 0.36 C ATOM 333 N6 DA B 15 -2.358 -7.709 -2.457 1.00 0.41 N ATOM 334 N1 DA B 15 -2.912 -6.463 -4.324 1.00 0.37 N ATOM 335 C2 DA B 15 -3.811 -5.796 -5.051 1.00 0.40 C ATOM 336 N3 DA B 15 -5.099 -5.619 -4.772 1.00 0.42 N ATOM 337 C4 DA B 15 -5.435 -6.214 -3.612 1.00 0.39 C ATOM 0 H5' DA B 15 -9.300 -2.711 -1.048 1.00 0.57 H new ATOM 0 H5'' DA B 15 -10.729 -3.691 -0.785 1.00 0.57 H new ATOM 0 H4' DA B 15 -10.115 -3.628 -3.135 1.00 0.61 H new ATOM 0 H3' DA B 15 -10.286 -6.122 -1.563 1.00 0.65 H new ATOM 0 H2' DA B 15 -8.816 -7.396 -2.774 1.00 0.61 H new ATOM 0 H2'' DA B 15 -9.524 -6.841 -4.278 1.00 0.61 H new ATOM 0 H1' DA B 15 -7.752 -5.444 -4.628 1.00 0.53 H new ATOM 0 H8 DA B 15 -7.320 -7.127 -1.217 1.00 0.40 H new ATOM 0 H61 DA B 15 -1.396 -7.767 -2.791 1.00 0.41 H new ATOM 0 H62 DA B 15 -2.621 -8.157 -1.579 1.00 0.41 H new ATOM 0 H2 DA B 15 -3.453 -5.351 -5.967 1.00 0.40 H new ATOM 349 P DT B 16 -12.048 -7.099 -3.713 1.00 0.90 P ATOM 350 OP1 DT B 16 -13.437 -6.825 -4.142 1.00 1.05 O ATOM 351 OP2 DT B 16 -11.783 -8.141 -2.695 1.00 0.89 O ATOM 352 O5' DT B 16 -11.175 -7.437 -5.024 1.00 0.88 O ATOM 353 C5' DT B 16 -11.234 -6.585 -6.173 1.00 0.93 C ATOM 354 C4' DT B 16 -10.403 -7.136 -7.327 1.00 0.95 C ATOM 355 O4' DT B 16 -9.002 -7.172 -6.979 1.00 0.85 O ATOM 356 C3' DT B 16 -10.839 -8.554 -7.683 1.00 1.06 C ATOM 357 O3' DT B 16 -11.343 -8.610 -9.022 1.00 1.24 O ATOM 358 C2' DT B 16 -9.607 -9.407 -7.537 1.00 1.02 C ATOM 359 C1' DT B 16 -8.446 -8.456 -7.315 1.00 0.87 C ATOM 360 N1 DT B 16 -7.547 -8.936 -6.245 1.00 0.77 N ATOM 361 C2 DT B 16 -6.201 -9.031 -6.545 1.00 0.73 C ATOM 362 O2 DT B 16 -5.756 -8.761 -7.659 1.00 0.79 O ATOM 363 N3 DT B 16 -5.382 -9.461 -5.522 1.00 0.66 N ATOM 364 C4 DT B 16 -5.782 -9.802 -4.244 1.00 0.65 C ATOM 365 O4 DT B 16 -4.959 -10.164 -3.410 1.00 0.65 O ATOM 366 C5 DT B 16 -7.204 -9.678 -4.020 1.00 0.70 C ATOM 367 C7 DT B 16 -7.786 -10.053 -2.659 1.00 0.74 C ATOM 368 C6 DT B 16 -8.027 -9.257 -5.003 1.00 0.75 C ATOM 0 H5' DT B 16 -10.874 -5.591 -5.908 1.00 0.93 H new ATOM 0 H5'' DT B 16 -12.271 -6.474 -6.491 1.00 0.93 H new ATOM 0 H4' DT B 16 -10.559 -6.475 -8.179 1.00 0.95 H new ATOM 0 H3' DT B 16 -11.644 -8.901 -7.035 1.00 1.06 H new ATOM 0 H2' DT B 16 -9.710 -10.096 -6.698 1.00 1.02 H new ATOM 0 H2'' DT B 16 -9.447 -10.013 -8.429 1.00 1.02 H new ATOM 0 HO3' DT B 16 -11.615 -9.528 -9.231 1.00 1.24 H new ATOM 0 H1' DT B 16 -7.841 -8.390 -8.219 1.00 0.87 H new ATOM 0 H3 DT B 16 -4.386 -9.534 -5.729 1.00 0.66 H new ATOM 0 H71 DT B 16 -8.671 -9.448 -2.463 1.00 0.74 H new ATOM 0 H72 DT B 16 -8.060 -11.108 -2.659 1.00 0.74 H new ATOM 0 H73 DT B 16 -7.043 -9.871 -1.883 1.00 0.74 H new ATOM 0 H6 DT B 16 -9.086 -9.171 -4.806 1.00 0.75 H new TER 382 DT B 16 HETATM 383 C1 XR2 A 21 1.452 -3.328 -3.425 1.00 0.25 C HETATM 384 C2 XR2 A 21 1.525 -2.964 -4.763 1.00 0.27 C HETATM 385 C3 XR2 A 21 0.372 -2.837 -5.522 1.00 0.28 C HETATM 386 C4 XR2 A 21 -0.863 -3.091 -4.932 1.00 0.27 C HETATM 387 C12 XR2 A 21 -0.938 -3.470 -3.588 1.00 0.23 C HETATM 388 C11 XR2 A 21 0.228 -3.587 -2.834 1.00 0.22 C HETATM 389 N5 XR2 A 21 -2.165 -3.703 -3.094 1.00 0.23 N HETATM 390 N10 XR2 A 21 0.124 -3.962 -1.518 1.00 0.22 N HETATM 391 C13 XR2 A 21 -2.233 -4.069 -1.802 1.00 0.21 C HETATM 392 C14 XR2 A 21 -1.119 -4.211 -0.983 1.00 0.21 C HETATM 393 C6 XR2 A 21 -3.506 -4.316 -1.286 1.00 0.22 C HETATM 394 C7 XR2 A 21 -3.668 -4.706 0.045 1.00 0.23 C HETATM 395 C8 XR2 A 21 -2.546 -4.845 0.861 1.00 0.24 C HETATM 396 C9 XR2 A 21 -1.297 -4.608 0.375 1.00 0.24 C HETATM 397 C9A XR2 A 21 -0.088 -4.782 1.297 1.00 0.30 C HETATM 398 C XR2 A 21 2.741 -3.346 -2.634 1.00 0.27 C HETATM 399 O XR2 A 21 2.734 -3.841 -1.506 1.00 0.29 O HETATM 400 N XR2 A 21 3.540 -2.340 -2.893 1.00 0.32 N HETATM 401 CA XR2 A 21 4.698 -1.995 -2.016 1.00 0.37 C HETATM 402 CB XR2 A 21 4.096 -1.219 -0.831 1.00 0.43 C HETATM 403 NG XR2 A 21 3.033 -0.331 -1.412 1.00 0.44 N HETATM 404 CD XR2 A 21 3.002 0.916 -0.586 1.00 0.55 C HETATM 405 N' XR2 A 21 1.854 3.745 3.082 1.00 0.32 N HETATM 406 C' XR2 A 21 1.649 4.864 2.432 1.00 0.27 C HETATM 407 O' XR2 A 21 2.499 5.268 1.638 1.00 0.30 O HETATM 408 C1' XR2 A 21 0.192 5.151 2.144 1.00 0.24 C HETATM 409 C2' XR2 A 21 -0.727 4.877 3.148 1.00 0.27 C HETATM 410 C3' XR2 A 21 -2.088 5.029 2.923 1.00 0.28 C HETATM 411 C4' XR2 A 21 -2.522 5.475 1.674 1.00 0.26 C HETATM 412 CCX XR2 A 21 -1.596 5.763 0.664 1.00 0.22 C HETATM 413 N5' XR2 A 21 -2.092 6.191 -0.507 1.00 0.23 N HETATM 414 CDX XR2 A 21 -1.200 6.470 -1.473 1.00 0.21 C HETATM 415 CEX XR2 A 21 0.174 6.335 -1.313 1.00 0.20 C HETATM 416 NAX XR2 A 21 0.652 5.891 -0.102 1.00 0.22 N HETATM 417 CBX XR2 A 21 -0.233 5.598 0.906 1.00 0.22 C HETATM 418 C9' XR2 A 21 1.040 6.662 -2.399 1.00 0.23 C HETATM 419 C8' XR2 A 21 0.521 7.100 -3.579 1.00 0.24 C HETATM 420 C7' XR2 A 21 -0.856 7.239 -3.745 1.00 0.23 C HETATM 421 C6' XR2 A 21 -1.712 6.921 -2.690 1.00 0.22 C HETATM 422 C9X XR2 A 21 2.557 6.532 -2.248 1.00 0.30 C HETATM 423 CA' XR2 A 21 3.205 3.120 3.190 1.00 0.36 C HETATM 424 CB' XR2 A 21 3.428 2.392 1.853 1.00 0.43 C HETATM 425 NG' XR2 A 21 2.110 1.769 1.493 1.00 0.44 N HETATM 426 CD' XR2 A 21 2.411 0.494 0.769 1.00 0.55 C HETATM 0 HG2' XR2 A 21 1.557 1.586 2.330 1.00 0.44 H new HETATM 0 HG1' XR2 A 21 1.563 2.397 0.905 1.00 0.44 H new HETATM 0 HD2' XR2 A 21 1.509 -0.102 0.634 1.00 0.55 H new HETATM 0 HD1' XR2 A 21 3.117 -0.118 1.331 1.00 0.55 H new HETATM 0 HB2' XR2 A 21 3.754 3.088 1.080 1.00 0.43 H new HETATM 0 HB1' XR2 A 21 4.205 1.633 1.947 1.00 0.43 H new HETATM 0 HA2' XR2 A 21 3.974 3.874 3.360 1.00 0.36 H new HETATM 0 HA1' XR2 A 21 3.250 2.424 4.028 1.00 0.36 H new HETATM 0 H93' XR2 A 21 2.899 7.180 -1.441 1.00 0.30 H new HETATM 0 H92' XR2 A 21 2.812 5.498 -2.016 1.00 0.30 H new HETATM 0 H91' XR2 A 21 3.042 6.826 -3.179 1.00 0.30 H new HETATM 0 H10' XR2 A 21 1.655 5.780 0.046 1.00 0.22 H new HETATM 0 HN' XR2 A 21 1.062 3.285 3.530 1.00 0.32 H new HETATM 0 HN XR2 A 21 3.365 -1.773 -3.723 1.00 0.32 H new HETATM 0 HG2 XR2 A 21 3.239 -0.113 -2.387 1.00 0.44 H new HETATM 0 HG1 XR2 A 21 2.126 -0.797 -1.396 1.00 0.44 H new HETATM 0 HD2 XR2 A 21 4.002 1.332 -0.466 1.00 0.55 H new HETATM 0 HD1 XR2 A 21 2.391 1.685 -1.059 1.00 0.55 H new HETATM 0 HB2 XR2 A 21 3.674 -1.901 -0.093 1.00 0.43 H new HETATM 0 HB1 XR2 A 21 4.860 -0.631 -0.322 1.00 0.43 H new HETATM 0 HA2 XR2 A 21 5.215 -2.893 -1.676 1.00 0.37 H new HETATM 0 HA1 XR2 A 21 5.430 -1.390 -2.551 1.00 0.37 H new HETATM 0 H93 XR2 A 21 0.574 -5.546 0.889 1.00 0.30 H new HETATM 0 H92 XR2 A 21 0.451 -3.838 1.372 1.00 0.30 H new HETATM 0 H91 XR2 A 21 -0.427 -5.086 2.287 1.00 0.30 H new HETATM 0 H8' XR2 A 21 1.190 7.345 -4.404 1.00 0.24 H new HETATM 0 H8 XR2 A 21 -2.671 -5.147 1.901 1.00 0.24 H new HETATM 0 H7' XR2 A 21 -1.261 7.594 -4.693 1.00 0.23 H new HETATM 0 H7 XR2 A 21 -4.664 -4.900 0.443 1.00 0.23 H new HETATM 0 H6' XR2 A 21 -2.789 7.026 -2.818 1.00 0.22 H new HETATM 0 H6 XR2 A 21 -4.380 -4.204 -1.927 1.00 0.22 H new HETATM 0 H4' XR2 A 21 -3.588 5.600 1.484 1.00 0.26 H new HETATM 0 H4 XR2 A 21 -1.776 -2.994 -5.520 1.00 0.27 H new HETATM 0 H3' XR2 A 21 -2.807 4.803 3.710 1.00 0.28 H new HETATM 0 H3 XR2 A 21 0.432 -2.541 -6.569 1.00 0.28 H new HETATM 0 H2' XR2 A 21 -0.376 4.539 4.123 1.00 0.27 H new HETATM 0 H2 XR2 A 21 2.497 -2.777 -5.220 1.00 0.27 H new HETATM 0 H10 XR2 A 21 0.960 -4.055 -0.942 1.00 0.22 H new