USER MOD reduce.3.24.130724 H: found=0, std=0, add=178, rem=0, adj=4 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 57:sc= 0.0733! USER MOD Single : A 2 DT C7 :methyl 150:sc= -0.137 (180deg=-0.137) USER MOD Single : A 6 DT C7 :methyl 150:sc= -0.532 (180deg=-0.532) USER MOD Single : A 6 DT O3' : rot 180:sc= 0 USER MOD Single : B 11 DA O5' : rot 64:sc= 0.175! USER MOD Single : B 12 DT C7 :methyl 150:sc= -0.127 (180deg=-0.127) USER MOD Single : B 16 DT C7 :methyl 150:sc= -0.541 (180deg=-0.541) USER MOD Single : B 16 DT O3' : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 O5' DA A 1 4.193 -11.574 -5.931 1.00 0.54 O ATOM 2 C5' DA A 1 4.654 -11.911 -7.243 1.00 0.58 C ATOM 3 C4' DA A 1 4.268 -10.845 -8.265 1.00 0.53 C ATOM 4 O4' DA A 1 2.832 -10.723 -8.359 1.00 0.46 O ATOM 5 C3' DA A 1 4.833 -9.488 -7.867 1.00 0.51 C ATOM 6 O3' DA A 1 5.604 -8.930 -8.939 1.00 0.59 O ATOM 7 C2' DA A 1 3.640 -8.625 -7.548 1.00 0.41 C ATOM 8 C1' DA A 1 2.401 -9.461 -7.811 1.00 0.38 C ATOM 9 N9 DA A 1 1.620 -9.677 -6.579 1.00 0.34 N ATOM 10 C8 DA A 1 2.037 -10.011 -5.334 1.00 0.37 C ATOM 11 N7 DA A 1 1.137 -10.163 -4.423 1.00 0.35 N ATOM 12 C5 DA A 1 -0.034 -9.901 -5.139 1.00 0.29 C ATOM 13 C6 DA A 1 -1.381 -9.889 -4.774 1.00 0.28 C ATOM 14 N6 DA A 1 -1.799 -10.158 -3.539 1.00 0.31 N ATOM 15 N1 DA A 1 -2.279 -9.590 -5.728 1.00 0.32 N ATOM 16 C2 DA A 1 -1.877 -9.317 -6.972 1.00 0.35 C ATOM 17 N3 DA A 1 -0.629 -9.300 -7.426 1.00 0.33 N ATOM 18 C4 DA A 1 0.251 -9.604 -6.451 1.00 0.30 C ATOM 0 H5' DA A 1 4.234 -12.871 -7.542 1.00 0.58 H new ATOM 0 H5'' DA A 1 5.738 -12.028 -7.230 1.00 0.58 H new ATOM 0 H4' DA A 1 4.679 -11.153 -9.226 1.00 0.53 H new ATOM 0 H3' DA A 1 5.504 -9.564 -7.011 1.00 0.51 H new ATOM 0 H2' DA A 1 3.669 -8.296 -6.509 1.00 0.41 H new ATOM 0 H2'' DA A 1 3.637 -7.728 -8.167 1.00 0.41 H new ATOM 0 HO5' DA A 1 3.222 -11.440 -5.950 1.00 0.54 H new ATOM 0 H1' DA A 1 1.749 -8.937 -8.510 1.00 0.38 H new ATOM 0 H8 DA A 1 3.085 -10.145 -5.112 1.00 0.37 H new ATOM 0 H61 DA A 1 -2.795 -10.136 -3.322 1.00 0.31 H new ATOM 0 H62 DA A 1 -1.123 -10.386 -2.810 1.00 0.31 H new ATOM 0 H2 DA A 1 -2.652 -9.085 -7.687 1.00 0.35 H new ATOM 31 P DT A 2 6.371 -7.527 -8.763 1.00 0.62 P ATOM 32 OP1 DT A 2 7.250 -7.331 -9.938 1.00 0.75 O ATOM 33 OP2 DT A 2 6.944 -7.473 -7.399 1.00 0.69 O ATOM 34 O5' DT A 2 5.167 -6.471 -8.854 1.00 0.46 O ATOM 35 C5' DT A 2 4.483 -6.268 -10.092 1.00 0.41 C ATOM 36 C4' DT A 2 3.261 -5.384 -9.905 1.00 0.28 C ATOM 37 O4' DT A 2 2.257 -6.045 -9.103 1.00 0.25 O ATOM 38 C3' DT A 2 3.646 -4.094 -9.196 1.00 0.22 C ATOM 39 O3' DT A 2 3.599 -2.976 -10.088 1.00 0.20 O ATOM 40 C2' DT A 2 2.654 -3.941 -8.077 1.00 0.19 C ATOM 41 C1' DT A 2 1.671 -5.085 -8.204 1.00 0.19 C ATOM 42 N1 DT A 2 1.379 -5.671 -6.880 1.00 0.20 N ATOM 43 C2 DT A 2 0.056 -5.740 -6.490 1.00 0.20 C ATOM 44 O2 DT A 2 -0.862 -5.388 -7.224 1.00 0.21 O ATOM 45 N3 DT A 2 -0.177 -6.233 -5.224 1.00 0.23 N ATOM 46 C4 DT A 2 0.779 -6.659 -4.324 1.00 0.28 C ATOM 47 O4 DT A 2 0.449 -7.071 -3.213 1.00 0.33 O ATOM 48 C5 DT A 2 2.136 -6.558 -4.819 1.00 0.30 C ATOM 49 C7 DT A 2 3.297 -6.998 -3.931 1.00 0.39 C ATOM 50 C6 DT A 2 2.387 -6.078 -6.056 1.00 0.26 C ATOM 0 H5' DT A 2 4.180 -7.230 -10.505 1.00 0.41 H new ATOM 0 H5'' DT A 2 5.160 -5.810 -10.814 1.00 0.41 H new ATOM 0 H4' DT A 2 2.861 -5.173 -10.897 1.00 0.28 H new ATOM 0 H3' DT A 2 4.669 -4.132 -8.823 1.00 0.22 H new ATOM 0 H2' DT A 2 3.155 -3.968 -7.110 1.00 0.19 H new ATOM 0 H2'' DT A 2 2.141 -2.982 -8.144 1.00 0.19 H new ATOM 0 H1' DT A 2 0.715 -4.742 -8.600 1.00 0.19 H new ATOM 0 H3 DT A 2 -1.150 -6.288 -4.923 1.00 0.23 H new ATOM 0 H71 DT A 2 4.114 -7.362 -4.554 1.00 0.39 H new ATOM 0 H72 DT A 2 3.642 -6.151 -3.337 1.00 0.39 H new ATOM 0 H73 DT A 2 2.965 -7.796 -3.267 1.00 0.39 H new ATOM 0 H6 DT A 2 3.409 -6.015 -6.401 1.00 0.26 H new ATOM 63 P DG A 3 3.874 -1.488 -9.542 1.00 0.20 P ATOM 64 OP1 DG A 3 4.233 -0.629 -10.693 1.00 0.25 O ATOM 65 OP2 DG A 3 4.780 -1.578 -8.373 1.00 0.24 O ATOM 66 O5' DG A 3 2.422 -1.047 -9.015 1.00 0.20 O ATOM 67 C5' DG A 3 1.323 -0.917 -9.928 1.00 0.20 C ATOM 68 C4' DG A 3 0.313 0.119 -9.469 1.00 0.20 C ATOM 69 O4' DG A 3 -0.264 -0.256 -8.198 1.00 0.20 O ATOM 70 C3' DG A 3 0.975 1.480 -9.304 1.00 0.22 C ATOM 71 O3' DG A 3 0.518 2.393 -10.312 1.00 0.25 O ATOM 72 C2' DG A 3 0.605 1.946 -7.919 1.00 0.24 C ATOM 73 C1' DG A 3 -0.295 0.884 -7.317 1.00 0.21 C ATOM 74 N9 DG A 3 0.150 0.522 -5.959 1.00 0.20 N ATOM 75 C8 DG A 3 1.400 0.404 -5.469 1.00 0.20 C ATOM 76 N7 DG A 3 1.532 0.069 -4.222 1.00 0.20 N ATOM 77 C5 DG A 3 0.190 -0.048 -3.825 1.00 0.20 C ATOM 78 C6 DG A 3 -0.370 -0.388 -2.561 1.00 0.22 C ATOM 79 O6 DG A 3 0.214 -0.652 -1.509 1.00 0.23 O ATOM 80 N1 DG A 3 -1.759 -0.388 -2.604 1.00 0.24 N ATOM 81 C2 DG A 3 -2.521 -0.096 -3.718 1.00 0.24 C ATOM 82 N2 DG A 3 -3.844 -0.115 -3.556 1.00 0.29 N ATOM 83 N3 DG A 3 -2.003 0.222 -4.903 1.00 0.23 N ATOM 84 C4 DG A 3 -0.655 0.228 -4.889 1.00 0.20 C ATOM 0 H5' DG A 3 0.827 -1.882 -10.036 1.00 0.20 H new ATOM 0 H5'' DG A 3 1.702 -0.641 -10.912 1.00 0.20 H new ATOM 0 H4' DG A 3 -0.465 0.172 -10.230 1.00 0.20 H new ATOM 0 H3' DG A 3 2.057 1.424 -9.421 1.00 0.22 H new ATOM 0 H2' DG A 3 1.497 2.086 -7.309 1.00 0.24 H new ATOM 0 H2'' DG A 3 0.093 2.907 -7.960 1.00 0.24 H new ATOM 0 H1' DG A 3 -1.314 1.258 -7.220 1.00 0.21 H new ATOM 0 H8 DG A 3 2.263 0.582 -6.093 1.00 0.20 H new ATOM 0 H1 DG A 3 -2.255 -0.622 -1.744 1.00 0.24 H new ATOM 0 H21 DG A 3 -4.457 0.093 -4.344 1.00 0.29 H new ATOM 0 H22 DG A 3 -4.243 -0.337 -2.644 1.00 0.29 H new ATOM 96 P DC A 4 0.690 3.985 -10.140 1.00 0.24 P ATOM 97 OP1 DC A 4 0.576 4.612 -11.473 1.00 0.31 O ATOM 98 OP2 DC A 4 1.883 4.242 -9.301 1.00 0.26 O ATOM 99 O5' DC A 4 -0.618 4.367 -9.288 1.00 0.22 O ATOM 100 C5' DC A 4 -1.921 4.069 -9.798 1.00 0.25 C ATOM 101 C4' DC A 4 -3.004 4.427 -8.792 1.00 0.28 C ATOM 102 O4' DC A 4 -2.890 3.609 -7.605 1.00 0.31 O ATOM 103 C3' DC A 4 -2.880 5.883 -8.380 1.00 0.29 C ATOM 104 O3' DC A 4 -3.965 6.664 -8.896 1.00 0.37 O ATOM 105 C2' DC A 4 -2.871 5.884 -6.877 1.00 0.33 C ATOM 106 C1' DC A 4 -2.913 4.437 -6.424 1.00 0.33 C ATOM 107 N1 DC A 4 -1.764 4.139 -5.542 1.00 0.27 N ATOM 108 C2 DC A 4 -2.030 3.715 -4.248 1.00 0.32 C ATOM 109 O2 DC A 4 -3.186 3.585 -3.857 1.00 0.41 O ATOM 110 N3 DC A 4 -0.979 3.459 -3.425 1.00 0.29 N ATOM 111 C4 DC A 4 0.281 3.612 -3.847 1.00 0.22 C ATOM 112 N4 DC A 4 1.281 3.370 -3.000 1.00 0.21 N ATOM 113 C5 DC A 4 0.562 4.046 -5.179 1.00 0.19 C ATOM 114 C6 DC A 4 -0.486 4.298 -5.988 1.00 0.21 C ATOM 0 H5' DC A 4 -1.985 3.009 -10.042 1.00 0.25 H new ATOM 0 H5'' DC A 4 -2.086 4.619 -10.724 1.00 0.25 H new ATOM 0 H4' DC A 4 -3.969 4.252 -9.268 1.00 0.28 H new ATOM 0 H3' DC A 4 -1.972 6.333 -8.782 1.00 0.29 H new ATOM 0 H2' DC A 4 -1.977 6.379 -6.499 1.00 0.33 H new ATOM 0 H2'' DC A 4 -3.728 6.433 -6.488 1.00 0.33 H new ATOM 0 H1' DC A 4 -3.818 4.240 -5.849 1.00 0.33 H new ATOM 0 H41 DC A 4 2.247 3.482 -3.307 1.00 0.21 H new ATOM 0 H42 DC A 4 1.080 3.073 -2.045 1.00 0.21 H new ATOM 0 H5 DC A 4 1.578 4.168 -5.525 1.00 0.19 H new ATOM 0 H6 DC A 4 -0.311 4.630 -7.001 1.00 0.21 H new ATOM 126 P DA A 5 -3.998 8.258 -8.678 1.00 0.41 P ATOM 127 OP1 DA A 5 -4.863 8.851 -9.722 1.00 0.52 O ATOM 128 OP2 DA A 5 -2.607 8.737 -8.513 1.00 0.40 O ATOM 129 O5' DA A 5 -4.750 8.395 -7.262 1.00 0.39 O ATOM 130 C5' DA A 5 -6.092 7.924 -7.112 1.00 0.44 C ATOM 131 C4' DA A 5 -6.810 8.599 -5.948 1.00 0.46 C ATOM 132 O4' DA A 5 -6.135 8.343 -4.698 1.00 0.39 O ATOM 133 C3' DA A 5 -6.870 10.104 -6.150 1.00 0.51 C ATOM 134 O3' DA A 5 -8.185 10.524 -6.532 1.00 0.64 O ATOM 135 C2' DA A 5 -6.472 10.701 -4.830 1.00 0.45 C ATOM 136 C1' DA A 5 -6.047 9.560 -3.929 1.00 0.38 C ATOM 137 N9 DA A 5 -4.676 9.773 -3.440 1.00 0.32 N ATOM 138 C8 DA A 5 -3.605 10.266 -4.096 1.00 0.33 C ATOM 139 N7 DA A 5 -2.497 10.371 -3.438 1.00 0.30 N ATOM 140 C5 DA A 5 -2.874 9.886 -2.179 1.00 0.25 C ATOM 141 C6 DA A 5 -2.175 9.715 -0.978 1.00 0.22 C ATOM 142 N6 DA A 5 -0.883 10.009 -0.839 1.00 0.25 N ATOM 143 N1 DA A 5 -2.856 9.214 0.069 1.00 0.21 N ATOM 144 C2 DA A 5 -4.146 8.896 -0.056 1.00 0.23 C ATOM 145 N3 DA A 5 -4.902 9.015 -1.142 1.00 0.26 N ATOM 146 C4 DA A 5 -4.200 9.520 -2.175 1.00 0.26 C ATOM 0 H5' DA A 5 -6.082 6.845 -6.955 1.00 0.44 H new ATOM 0 H5'' DA A 5 -6.645 8.107 -8.033 1.00 0.44 H new ATOM 0 H4' DA A 5 -7.817 8.184 -5.914 1.00 0.46 H new ATOM 0 H3' DA A 5 -6.208 10.427 -6.953 1.00 0.51 H new ATOM 0 H2' DA A 5 -5.656 11.412 -4.960 1.00 0.45 H new ATOM 0 H2'' DA A 5 -7.305 11.249 -4.389 1.00 0.45 H new ATOM 0 H1' DA A 5 -6.696 9.500 -3.055 1.00 0.38 H new ATOM 0 H8 DA A 5 -3.671 10.562 -5.133 1.00 0.33 H new ATOM 0 H61 DA A 5 -0.421 9.865 0.059 1.00 0.25 H new ATOM 0 H62 DA A 5 -0.356 10.378 -1.631 1.00 0.25 H new ATOM 0 H2 DA A 5 -4.629 8.497 0.824 1.00 0.23 H new ATOM 158 P DT A 6 -8.594 12.083 -6.490 1.00 0.73 P ATOM 159 OP1 DT A 6 -9.917 12.232 -7.136 1.00 0.89 O ATOM 160 OP2 DT A 6 -7.444 12.880 -6.973 1.00 0.75 O ATOM 161 O5' DT A 6 -8.771 12.353 -4.912 1.00 0.66 O ATOM 162 C5' DT A 6 -9.813 11.703 -4.178 1.00 0.69 C ATOM 163 C4' DT A 6 -9.859 12.171 -2.728 1.00 0.70 C ATOM 164 O4' DT A 6 -8.653 11.796 -2.032 1.00 0.62 O ATOM 165 C3' DT A 6 -10.001 13.687 -2.648 1.00 0.77 C ATOM 166 O3' DT A 6 -11.231 14.052 -2.011 1.00 0.92 O ATOM 167 C2' DT A 6 -8.819 14.165 -1.848 1.00 0.74 C ATOM 168 C1' DT A 6 -8.140 12.925 -1.301 1.00 0.66 C ATOM 169 N1 DT A 6 -6.670 13.010 -1.426 1.00 0.55 N ATOM 170 C2 DT A 6 -5.923 12.794 -0.284 1.00 0.54 C ATOM 171 O2 DT A 6 -6.443 12.568 0.806 1.00 0.65 O ATOM 172 N3 DT A 6 -4.553 12.858 -0.435 1.00 0.44 N ATOM 173 C4 DT A 6 -3.873 13.119 -1.610 1.00 0.39 C ATOM 174 O4 DT A 6 -2.646 13.140 -1.626 1.00 0.37 O ATOM 175 C5 DT A 6 -4.733 13.337 -2.751 1.00 0.43 C ATOM 176 C7 DT A 6 -4.113 13.666 -4.108 1.00 0.48 C ATOM 177 C6 DT A 6 -6.074 13.275 -2.630 1.00 0.49 C ATOM 0 H5' DT A 6 -9.660 10.624 -4.207 1.00 0.69 H new ATOM 0 H5'' DT A 6 -10.773 11.902 -4.655 1.00 0.69 H new ATOM 0 H4' DT A 6 -10.722 11.694 -2.264 1.00 0.70 H new ATOM 0 H3' DT A 6 -10.022 14.140 -3.639 1.00 0.77 H new ATOM 0 H2' DT A 6 -8.134 14.739 -2.473 1.00 0.74 H new ATOM 0 H2'' DT A 6 -9.138 14.822 -1.039 1.00 0.74 H new ATOM 0 HO3' DT A 6 -11.300 15.029 -1.969 1.00 0.92 H new ATOM 0 H1' DT A 6 -8.353 12.823 -0.237 1.00 0.66 H new ATOM 0 H3 DT A 6 -3.989 12.698 0.399 1.00 0.44 H new ATOM 0 H71 DT A 6 -4.757 13.289 -4.903 1.00 0.48 H new ATOM 0 H72 DT A 6 -4.008 14.746 -4.208 1.00 0.48 H new ATOM 0 H73 DT A 6 -3.132 13.197 -4.183 1.00 0.48 H new ATOM 0 H6 DT A 6 -6.691 13.438 -3.501 1.00 0.49 H new TER 191 DT A 6 ATOM 192 O5' DA B 11 1.994 12.893 6.462 1.00 0.54 O ATOM 193 C5' DA B 11 1.506 13.227 7.764 1.00 0.58 C ATOM 194 C4' DA B 11 0.346 12.326 8.178 1.00 0.53 C ATOM 195 O4' DA B 11 -0.770 12.485 7.275 1.00 0.46 O ATOM 196 C3' DA B 11 0.767 10.863 8.159 1.00 0.52 C ATOM 197 O3' DA B 11 0.498 10.245 9.424 1.00 0.59 O ATOM 198 C2' DA B 11 -0.035 10.221 7.056 1.00 0.41 C ATOM 199 C1' DA B 11 -0.948 11.291 6.486 1.00 0.38 C ATOM 200 N9 DA B 11 -0.640 11.563 5.068 1.00 0.34 N ATOM 201 C8 DA B 11 0.559 11.726 4.456 1.00 0.37 C ATOM 202 N7 DA B 11 0.553 11.981 3.191 1.00 0.35 N ATOM 203 C5 DA B 11 -0.817 11.995 2.914 1.00 0.29 C ATOM 204 C6 DA B 11 -1.541 12.211 1.740 1.00 0.28 C ATOM 205 N6 DA B 11 -0.963 12.468 0.568 1.00 0.31 N ATOM 206 N1 DA B 11 -2.883 12.153 1.819 1.00 0.31 N ATOM 207 C2 DA B 11 -3.479 11.896 2.986 1.00 0.35 C ATOM 208 N3 DA B 11 -2.891 11.676 4.156 1.00 0.33 N ATOM 209 C4 DA B 11 -1.549 11.740 4.051 1.00 0.30 C ATOM 0 H5' DA B 11 1.181 14.267 7.775 1.00 0.58 H new ATOM 0 H5'' DA B 11 2.314 13.137 8.490 1.00 0.58 H new ATOM 0 H4' DA B 11 0.053 12.615 9.187 1.00 0.53 H new ATOM 0 H3' DA B 11 1.837 10.751 7.984 1.00 0.52 H new ATOM 0 H2' DA B 11 0.623 9.824 6.283 1.00 0.41 H new ATOM 0 H2'' DA B 11 -0.617 9.383 7.440 1.00 0.41 H new ATOM 0 HO5' DA B 11 1.291 13.053 5.798 1.00 0.54 H new ATOM 0 H1' DA B 11 -1.983 10.951 6.528 1.00 0.38 H new ATOM 0 H8 DA B 11 1.485 11.645 5.007 1.00 0.37 H new ATOM 0 H61 DA B 11 -1.537 12.619 -0.262 1.00 0.31 H new ATOM 0 H62 DA B 11 0.054 12.514 0.500 1.00 0.31 H new ATOM 0 H2 DA B 11 -4.558 11.863 2.977 1.00 0.35 H new ATOM 222 P DT B 12 0.907 8.713 9.701 1.00 0.61 P ATOM 223 OP1 DT B 12 0.713 8.437 11.142 1.00 0.75 O ATOM 224 OP2 DT B 12 2.224 8.459 9.074 1.00 0.68 O ATOM 225 O5' DT B 12 -0.213 7.912 8.879 1.00 0.46 O ATOM 226 C5' DT B 12 -1.573 7.927 9.318 1.00 0.42 C ATOM 227 C4' DT B 12 -2.488 7.277 8.293 1.00 0.29 C ATOM 228 O4' DT B 12 -2.548 8.057 7.079 1.00 0.26 O ATOM 229 C3' DT B 12 -1.975 5.891 7.929 1.00 0.22 C ATOM 230 O3' DT B 12 -2.813 4.867 8.471 1.00 0.21 O ATOM 231 C2' DT B 12 -1.968 5.847 6.424 1.00 0.20 C ATOM 232 C1' DT B 12 -2.544 7.165 5.947 1.00 0.19 C ATOM 233 N1 DT B 12 -1.753 7.703 4.822 1.00 0.21 N ATOM 234 C2 DT B 12 -2.429 7.994 3.652 1.00 0.20 C ATOM 235 O2 DT B 12 -3.646 7.872 3.552 1.00 0.21 O ATOM 236 N3 DT B 12 -1.655 8.434 2.598 1.00 0.23 N ATOM 237 C4 DT B 12 -0.286 8.609 2.608 1.00 0.28 C ATOM 238 O4 DT B 12 0.299 8.998 1.598 1.00 0.33 O ATOM 239 C5 DT B 12 0.337 8.289 3.875 1.00 0.30 C ATOM 240 C7 DT B 12 1.848 8.441 4.032 1.00 0.39 C ATOM 241 C6 DT B 12 -0.398 7.857 4.920 1.00 0.26 C ATOM 0 H5' DT B 12 -1.890 8.955 9.493 1.00 0.42 H new ATOM 0 H5'' DT B 12 -1.657 7.402 10.269 1.00 0.42 H new ATOM 0 H4' DT B 12 -3.480 7.214 8.741 1.00 0.29 H new ATOM 0 H3' DT B 12 -0.982 5.712 8.341 1.00 0.22 H new ATOM 0 H2' DT B 12 -0.955 5.708 6.046 1.00 0.20 H new ATOM 0 H2'' DT B 12 -2.563 5.010 6.059 1.00 0.20 H new ATOM 0 H1' DT B 12 -3.559 7.039 5.571 1.00 0.19 H new ATOM 0 H3 DT B 12 -2.141 8.651 1.728 1.00 0.23 H new ATOM 0 H71 DT B 12 2.083 8.686 5.068 1.00 0.39 H new ATOM 0 H72 DT B 12 2.338 7.506 3.760 1.00 0.39 H new ATOM 0 H73 DT B 12 2.203 9.239 3.380 1.00 0.39 H new ATOM 0 H6 DT B 12 0.094 7.628 5.854 1.00 0.26 H new ATOM 254 P DG B 13 -2.525 3.320 8.137 1.00 0.21 P ATOM 255 OP1 DG B 13 -3.199 2.490 9.162 1.00 0.27 O ATOM 256 OP2 DG B 13 -1.074 3.157 7.889 1.00 0.25 O ATOM 257 O5' DG B 13 -3.294 3.126 6.741 1.00 0.21 O ATOM 258 C5' DG B 13 -4.720 3.268 6.668 1.00 0.22 C ATOM 259 C4' DG B 13 -5.328 2.411 5.571 1.00 0.21 C ATOM 260 O4' DG B 13 -4.819 2.799 4.276 1.00 0.21 O ATOM 261 C3' DG B 13 -4.995 0.941 5.789 1.00 0.22 C ATOM 262 O3' DG B 13 -6.168 0.203 6.158 1.00 0.25 O ATOM 263 C2' DG B 13 -4.421 0.457 4.482 1.00 0.24 C ATOM 264 C1' DG B 13 -4.463 1.626 3.518 1.00 0.22 C ATOM 265 N9 DG B 13 -3.163 1.804 2.844 1.00 0.20 N ATOM 266 C8 DG B 13 -1.910 1.652 3.329 1.00 0.20 C ATOM 267 N7 DG B 13 -0.920 1.870 2.520 1.00 0.21 N ATOM 268 C5 DG B 13 -1.597 2.209 1.338 1.00 0.20 C ATOM 269 C6 DG B 13 -1.088 2.560 0.056 1.00 0.22 C ATOM 270 O6 DG B 13 0.087 2.636 -0.310 1.00 0.23 O ATOM 271 N1 DG B 13 -2.113 2.825 -0.844 1.00 0.24 N ATOM 272 C2 DG B 13 -3.462 2.758 -0.555 1.00 0.25 C ATOM 273 N2 DG B 13 -4.300 3.015 -1.560 1.00 0.29 N ATOM 274 N3 DG B 13 -3.944 2.431 0.642 1.00 0.23 N ATOM 275 C4 DG B 13 -2.969 2.170 1.536 1.00 0.20 C ATOM 0 H5' DG B 13 -4.970 4.314 6.490 1.00 0.22 H new ATOM 0 H5'' DG B 13 -5.160 2.994 7.627 1.00 0.22 H new ATOM 0 H4' DG B 13 -6.407 2.558 5.606 1.00 0.21 H new ATOM 0 H3' DG B 13 -4.285 0.801 6.604 1.00 0.22 H new ATOM 0 H2' DG B 13 -3.398 0.105 4.617 1.00 0.24 H new ATOM 0 H2'' DG B 13 -4.998 -0.383 4.095 1.00 0.24 H new ATOM 0 H1' DG B 13 -5.199 1.444 2.734 1.00 0.22 H new ATOM 0 H8 DG B 13 -1.740 1.359 4.354 1.00 0.20 H new ATOM 0 H1 DG B 13 -1.848 3.090 -1.793 1.00 0.24 H new ATOM 0 H21 DG B 13 -5.308 2.980 -1.405 1.00 0.29 H new ATOM 0 H22 DG B 13 -3.933 3.246 -2.483 1.00 0.29 H new ATOM 287 P DC B 14 -6.224 -1.401 6.024 1.00 0.25 P ATOM 288 OP1 DC B 14 -7.317 -1.903 6.883 1.00 0.32 O ATOM 289 OP2 DC B 14 -4.853 -1.936 6.185 1.00 0.27 O ATOM 290 O5' DC B 14 -6.662 -1.589 4.489 1.00 0.23 O ATOM 291 C5' DC B 14 -7.884 -1.017 4.014 1.00 0.25 C ATOM 292 C4' DC B 14 -8.052 -1.233 2.517 1.00 0.27 C ATOM 293 O4' DC B 14 -7.022 -0.536 1.780 1.00 0.31 O ATOM 294 C3' DC B 14 -7.956 -2.713 2.184 1.00 0.28 C ATOM 295 O3' DC B 14 -9.225 -3.237 1.779 1.00 0.36 O ATOM 296 C2' DC B 14 -6.941 -2.821 1.078 1.00 0.32 C ATOM 297 C1' DC B 14 -6.398 -1.425 0.829 1.00 0.32 C ATOM 298 N1 DC B 14 -4.927 -1.409 0.974 1.00 0.27 N ATOM 299 C2 DC B 14 -4.171 -1.032 -0.126 1.00 0.32 C ATOM 300 O2 DC B 14 -4.714 -0.714 -1.180 1.00 0.41 O ATOM 301 N3 DC B 14 -2.817 -1.036 -0.009 1.00 0.30 N ATOM 302 C4 DC B 14 -2.224 -1.393 1.134 1.00 0.22 C ATOM 303 N4 DC B 14 -0.892 -1.402 1.198 1.00 0.22 N ATOM 304 C5 DC B 14 -2.996 -1.780 2.273 1.00 0.19 C ATOM 305 C6 DC B 14 -4.337 -1.774 2.149 1.00 0.21 C ATOM 0 H5' DC B 14 -7.897 0.051 4.233 1.00 0.25 H new ATOM 0 H5'' DC B 14 -8.726 -1.462 4.544 1.00 0.25 H new ATOM 0 H4' DC B 14 -9.031 -0.847 2.235 1.00 0.27 H new ATOM 0 H3' DC B 14 -7.656 -3.297 3.054 1.00 0.28 H new ATOM 0 H2' DC B 14 -6.137 -3.502 1.358 1.00 0.32 H new ATOM 0 H2'' DC B 14 -7.398 -3.223 0.174 1.00 0.32 H new ATOM 0 H1' DC B 14 -6.625 -1.102 -0.187 1.00 0.32 H new ATOM 0 H41 DC B 14 -0.425 -1.672 2.064 1.00 0.22 H new ATOM 0 H42 DC B 14 -0.340 -1.139 0.381 1.00 0.22 H new ATOM 0 H5 DC B 14 -2.521 -2.067 3.200 1.00 0.19 H new ATOM 0 H6 DC B 14 -4.952 -2.061 2.989 1.00 0.21 H new ATOM 317 P DA B 15 -9.398 -4.807 1.473 1.00 0.40 P ATOM 318 OP1 DA B 15 -10.830 -5.153 1.619 1.00 0.51 O ATOM 319 OP2 DA B 15 -8.377 -5.550 2.246 1.00 0.39 O ATOM 320 O5' DA B 15 -9.016 -4.897 -0.087 1.00 0.39 O ATOM 321 C5' DA B 15 -9.791 -4.192 -1.061 1.00 0.43 C ATOM 322 C4' DA B 15 -9.649 -4.800 -2.454 1.00 0.45 C ATOM 323 O4' DA B 15 -8.277 -4.762 -2.902 1.00 0.39 O ATOM 324 C3' DA B 15 -10.104 -6.250 -2.462 1.00 0.50 C ATOM 325 O3' DA B 15 -11.382 -6.387 -3.093 1.00 0.63 O ATOM 326 C2' DA B 15 -9.042 -7.002 -3.216 1.00 0.44 C ATOM 327 C1' DA B 15 -7.920 -6.024 -3.504 1.00 0.37 C ATOM 328 N9 DA B 15 -6.647 -6.524 -2.961 1.00 0.31 N ATOM 329 C8 DA B 15 -6.405 -7.166 -1.795 1.00 0.32 C ATOM 330 N7 DA B 15 -5.189 -7.521 -1.550 1.00 0.29 N ATOM 331 C5 DA B 15 -4.528 -7.061 -2.694 1.00 0.24 C ATOM 332 C6 DA B 15 -3.190 -7.108 -3.099 1.00 0.22 C ATOM 333 N6 DA B 15 -2.224 -7.648 -2.358 1.00 0.24 N ATOM 334 N1 DA B 15 -2.883 -6.562 -4.289 1.00 0.22 N ATOM 335 C2 DA B 15 -3.834 -5.999 -5.038 1.00 0.23 C ATOM 336 N3 DA B 15 -5.128 -5.898 -4.752 1.00 0.26 N ATOM 337 C4 DA B 15 -5.410 -6.454 -3.558 1.00 0.26 C ATOM 0 H5' DA B 15 -9.478 -3.148 -1.087 1.00 0.43 H new ATOM 0 H5'' DA B 15 -10.840 -4.202 -0.766 1.00 0.43 H new ATOM 0 H4' DA B 15 -10.274 -4.207 -3.122 1.00 0.45 H new ATOM 0 H3' DA B 15 -10.226 -6.637 -1.450 1.00 0.50 H new ATOM 0 H2' DA B 15 -8.677 -7.845 -2.629 1.00 0.44 H new ATOM 0 H2'' DA B 15 -9.444 -7.410 -4.143 1.00 0.44 H new ATOM 0 H1' DA B 15 -7.785 -5.902 -4.579 1.00 0.37 H new ATOM 0 H8 DA B 15 -7.201 -7.374 -1.095 1.00 0.32 H new ATOM 0 H61 DA B 15 -1.263 -7.657 -2.700 1.00 0.24 H new ATOM 0 H62 DA B 15 -2.445 -8.053 -1.448 1.00 0.24 H new ATOM 0 H2 DA B 15 -3.517 -5.579 -5.981 1.00 0.23 H new ATOM 349 P DT B 16 -11.936 -7.841 -3.517 1.00 0.71 P ATOM 350 OP1 DT B 16 -13.346 -7.694 -3.939 1.00 0.86 O ATOM 351 OP2 DT B 16 -11.581 -8.805 -2.451 1.00 0.73 O ATOM 352 O5' DT B 16 -11.054 -8.181 -4.822 1.00 0.64 O ATOM 353 C5' DT B 16 -11.191 -7.399 -6.013 1.00 0.68 C ATOM 354 C4' DT B 16 -10.335 -7.949 -7.149 1.00 0.70 C ATOM 355 O4' DT B 16 -8.932 -7.856 -6.825 1.00 0.62 O ATOM 356 C3' DT B 16 -10.664 -9.413 -7.420 1.00 0.76 C ATOM 357 O3' DT B 16 -11.186 -9.582 -8.741 1.00 0.92 O ATOM 358 C2' DT B 16 -9.366 -10.159 -7.256 1.00 0.73 C ATOM 359 C1' DT B 16 -8.281 -9.109 -7.108 1.00 0.65 C ATOM 360 N1 DT B 16 -7.327 -9.460 -6.035 1.00 0.55 N ATOM 361 C2 DT B 16 -5.984 -9.467 -6.360 1.00 0.54 C ATOM 362 O2 DT B 16 -5.583 -9.223 -7.495 1.00 0.65 O ATOM 363 N3 DT B 16 -5.115 -9.777 -5.334 1.00 0.44 N ATOM 364 C4 DT B 16 -5.465 -10.080 -4.032 1.00 0.38 C ATOM 365 O4 DT B 16 -4.601 -10.331 -3.199 1.00 0.37 O ATOM 366 C5 DT B 16 -6.888 -10.054 -3.783 1.00 0.42 C ATOM 367 C7 DT B 16 -7.414 -10.398 -2.392 1.00 0.46 C ATOM 368 C6 DT B 16 -7.758 -9.749 -4.767 1.00 0.48 C ATOM 0 H5' DT B 16 -10.904 -6.368 -5.807 1.00 0.68 H new ATOM 0 H5'' DT B 16 -12.237 -7.383 -6.320 1.00 0.68 H new ATOM 0 H4' DT B 16 -10.553 -7.351 -8.034 1.00 0.70 H new ATOM 0 H3' DT B 16 -11.428 -9.785 -6.737 1.00 0.76 H new ATOM 0 H2' DT B 16 -9.400 -10.808 -6.381 1.00 0.73 H new ATOM 0 H2'' DT B 16 -9.173 -10.797 -8.119 1.00 0.73 H new ATOM 0 HO3' DT B 16 -11.389 -10.529 -8.894 1.00 0.92 H new ATOM 0 H1' DT B 16 -7.699 -9.043 -8.027 1.00 0.65 H new ATOM 0 H3 DT B 16 -4.120 -9.783 -5.558 1.00 0.44 H new ATOM 0 H71 DT B 16 -8.340 -9.853 -2.208 1.00 0.46 H new ATOM 0 H72 DT B 16 -7.605 -11.469 -2.330 1.00 0.46 H new ATOM 0 H73 DT B 16 -6.673 -10.117 -1.643 1.00 0.46 H new ATOM 0 H6 DT B 16 -8.816 -9.732 -4.551 1.00 0.48 H new TER 382 DT B 16 HETATM 383 C1 XR2 A 21 1.360 -3.280 -3.495 1.00 0.17 C HETATM 384 C2 XR2 A 21 1.405 -2.907 -4.832 1.00 0.17 C HETATM 385 C3 XR2 A 21 0.240 -2.804 -5.575 1.00 0.18 C HETATM 386 C4 XR2 A 21 -0.980 -3.091 -4.969 1.00 0.19 C HETATM 387 C12 XR2 A 21 -1.029 -3.479 -3.626 1.00 0.17 C HETATM 388 C11 XR2 A 21 0.150 -3.574 -2.889 1.00 0.16 C HETATM 389 N5 XR2 A 21 -2.243 -3.742 -3.117 1.00 0.19 N HETATM 390 N10 XR2 A 21 0.073 -3.960 -1.573 1.00 0.18 N HETATM 391 C13 XR2 A 21 -2.285 -4.117 -1.826 1.00 0.19 C HETATM 392 C14 XR2 A 21 -1.157 -4.238 -1.023 1.00 0.18 C HETATM 393 C6 XR2 A 21 -3.546 -4.394 -1.294 1.00 0.22 C HETATM 394 C7 XR2 A 21 -3.681 -4.793 0.038 1.00 0.22 C HETATM 395 C8 XR2 A 21 -2.546 -4.911 0.838 1.00 0.21 C HETATM 396 C9 XR2 A 21 -1.308 -4.645 0.337 1.00 0.20 C HETATM 397 C9A XR2 A 21 -0.085 -4.793 1.243 1.00 0.25 C HETATM 398 C XR2 A 21 2.660 -3.263 -2.721 1.00 0.22 C HETATM 399 O XR2 A 21 2.685 -3.763 -1.595 1.00 0.31 O HETATM 400 N XR2 A 21 3.431 -2.237 -2.993 1.00 0.24 N HETATM 401 CA XR2 A 21 4.588 -1.856 -2.131 1.00 0.25 C HETATM 402 CB XR2 A 21 3.978 -1.087 -0.946 1.00 0.38 C HETATM 403 NG XR2 A 21 2.872 -0.249 -1.520 1.00 0.23 N HETATM 404 CD XR2 A 21 2.767 0.978 -0.674 1.00 0.32 C HETATM 405 N' XR2 A 21 1.692 3.686 3.065 1.00 0.25 N HETATM 406 C' XR2 A 21 1.511 4.818 2.426 1.00 0.22 C HETATM 407 O' XR2 A 21 2.378 5.225 1.650 1.00 0.30 O HETATM 408 C1' XR2 A 21 0.062 5.132 2.128 1.00 0.17 C HETATM 409 C2' XR2 A 21 -0.871 4.850 3.117 1.00 0.17 C HETATM 410 C3' XR2 A 21 -2.228 5.019 2.879 1.00 0.18 C HETATM 411 C4' XR2 A 21 -2.644 5.488 1.633 1.00 0.18 C HETATM 412 CCX XR2 A 21 -1.704 5.785 0.638 1.00 0.16 C HETATM 413 N5' XR2 A 21 -2.185 6.236 -0.532 1.00 0.18 N HETATM 414 CDX XR2 A 21 -1.279 6.522 -1.483 1.00 0.17 C HETATM 415 CEX XR2 A 21 0.092 6.373 -1.311 1.00 0.17 C HETATM 416 NAX XR2 A 21 0.554 5.907 -0.102 1.00 0.18 N HETATM 417 CBX XR2 A 21 -0.346 5.605 0.892 1.00 0.16 C HETATM 418 C9' XR2 A 21 0.972 6.707 -2.384 1.00 0.20 C HETATM 419 C8' XR2 A 21 0.469 7.167 -3.563 1.00 0.20 C HETATM 420 C7' XR2 A 21 -0.904 7.321 -3.740 1.00 0.21 C HETATM 421 C6' XR2 A 21 -1.775 6.995 -2.700 1.00 0.20 C HETATM 422 C9X XR2 A 21 2.486 6.559 -2.222 1.00 0.25 C HETATM 423 CA' XR2 A 21 3.031 3.036 3.176 1.00 0.25 C HETATM 424 CB' XR2 A 21 3.247 2.317 1.833 1.00 0.38 C HETATM 425 NG' XR2 A 21 1.914 1.742 1.450 1.00 0.24 N HETATM 426 CD' XR2 A 21 2.182 0.500 0.664 1.00 0.32 C HETATM 0 HG2' XR2 A 21 1.360 1.531 2.280 1.00 0.24 H new HETATM 0 HG1' XR2 A 21 1.378 2.411 0.896 1.00 0.24 H new HETATM 0 HD2' XR2 A 21 1.267 -0.072 0.510 1.00 0.32 H new HETATM 0 HD1' XR2 A 21 2.881 -0.152 1.187 1.00 0.32 H new HETATM 0 HB2' XR2 A 21 3.605 3.011 1.073 1.00 0.38 H new HETATM 0 HB1' XR2 A 21 3.998 1.532 1.927 1.00 0.38 H new HETATM 0 HA2' XR2 A 21 3.812 3.774 3.357 1.00 0.25 H new HETATM 0 HA1' XR2 A 21 3.059 2.332 4.008 1.00 0.25 H new HETATM 0 H93' XR2 A 21 2.828 7.191 -1.402 1.00 0.25 H new HETATM 0 H92' XR2 A 21 2.729 5.519 -2.004 1.00 0.25 H new HETATM 0 H91' XR2 A 21 2.982 6.862 -3.144 1.00 0.25 H new HETATM 0 H10' XR2 A 21 1.555 5.787 0.055 1.00 0.18 H new HETATM 0 HN' XR2 A 21 0.889 3.234 3.502 1.00 0.25 H new HETATM 0 HN XR2 A 21 3.232 -1.680 -3.824 1.00 0.24 H new HETATM 0 HG2 XR2 A 21 3.072 -0.003 -2.489 1.00 0.23 H new HETATM 0 HG1 XR2 A 21 1.992 -0.764 -1.519 1.00 0.23 H new HETATM 0 HD2 XR2 A 21 3.743 1.443 -0.533 1.00 0.32 H new HETATM 0 HD1 XR2 A 21 2.123 1.724 -1.141 1.00 0.32 H new HETATM 0 HB2 XR2 A 21 3.595 -1.774 -0.191 1.00 0.38 H new HETATM 0 HB1 XR2 A 21 4.727 -0.463 -0.459 1.00 0.38 H new HETATM 0 HA2 XR2 A 21 5.131 -2.737 -1.790 1.00 0.25 H new HETATM 0 HA1 XR2 A 21 5.298 -1.236 -2.678 1.00 0.25 H new HETATM 0 H93 XR2 A 21 0.590 -5.539 0.824 1.00 0.25 H new HETATM 0 H92 XR2 A 21 0.432 -3.836 1.316 1.00 0.25 H new HETATM 0 H91 XR2 A 21 -0.404 -5.110 2.236 1.00 0.25 H new HETATM 0 H8' XR2 A 21 1.149 7.418 -4.377 1.00 0.20 H new HETATM 0 H8 XR2 A 21 -2.651 -5.220 1.878 1.00 0.21 H new HETATM 0 H7' XR2 A 21 -1.296 7.694 -4.686 1.00 0.21 H new HETATM 0 H7 XR2 A 21 -4.667 -5.010 0.449 1.00 0.22 H new HETATM 0 H6' XR2 A 21 -2.850 7.110 -2.838 1.00 0.20 H new HETATM 0 H6 XR2 A 21 -4.431 -4.298 -1.923 1.00 0.22 H new HETATM 0 H4' XR2 A 21 -3.707 5.624 1.432 1.00 0.18 H new HETATM 0 H4 XR2 A 21 -1.902 -3.013 -5.544 1.00 0.19 H new HETATM 0 H3' XR2 A 21 -2.958 4.788 3.655 1.00 0.18 H new HETATM 0 H3 XR2 A 21 0.278 -2.502 -6.622 1.00 0.18 H new HETATM 0 H2' XR2 A 21 -0.534 4.492 4.090 1.00 0.17 H new HETATM 0 H2 XR2 A 21 2.365 -2.693 -5.301 1.00 0.17 H new HETATM 0 H10 XR2 A 21 0.919 -4.040 -1.009 1.00 0.18 H new