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 55:sc= 0.568 USER MOD Single : A 2 DT C7 :methyl 150:sc= -0.223 (180deg=-0.223) USER MOD Single : A 6 DT C7 :methyl 150:sc= -0.216 (180deg=-0.216) USER MOD Single : A 6 DT O3' : rot 180:sc= 0 USER MOD Single : B 11 DA O5' : rot 54:sc= 0.502 USER MOD Single : B 12 DT C7 :methyl 150:sc= -0.22 (180deg=-0.22) USER MOD Single : B 16 DT C7 :methyl 150:sc= -0.208 (180deg=-0.208) USER MOD Single : B 16 DT O3' : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 O5' DA A 1 4.164 -11.663 -5.922 1.00 0.74 O ATOM 2 C5' DA A 1 4.634 -11.927 -7.246 1.00 0.74 C ATOM 3 C4' DA A 1 4.223 -10.825 -8.219 1.00 0.64 C ATOM 4 O4' DA A 1 2.786 -10.689 -8.254 1.00 0.60 O ATOM 5 C3' DA A 1 4.816 -9.484 -7.806 1.00 0.58 C ATOM 6 O3' DA A 1 5.578 -8.921 -8.883 1.00 0.64 O ATOM 7 C2' DA A 1 3.645 -8.606 -7.451 1.00 0.46 C ATOM 8 C1' DA A 1 2.388 -9.418 -7.701 1.00 0.46 C ATOM 9 N9 DA A 1 1.616 -9.618 -6.462 1.00 0.43 N ATOM 10 C8 DA A 1 2.030 -10.006 -5.232 1.00 0.45 C ATOM 11 N7 DA A 1 1.130 -10.165 -4.321 1.00 0.43 N ATOM 12 C5 DA A 1 -0.035 -9.844 -5.022 1.00 0.40 C ATOM 13 C6 DA A 1 -1.381 -9.805 -4.652 1.00 0.40 C ATOM 14 N6 DA A 1 -1.812 -10.125 -3.434 1.00 0.42 N ATOM 15 N1 DA A 1 -2.269 -9.442 -5.592 1.00 0.44 N ATOM 16 C2 DA A 1 -1.862 -9.136 -6.826 1.00 0.46 C ATOM 17 N3 DA A 1 -0.617 -9.141 -7.283 1.00 0.43 N ATOM 18 C4 DA A 1 0.254 -9.507 -6.323 1.00 0.40 C ATOM 0 H5' DA A 1 4.238 -12.883 -7.589 1.00 0.74 H new ATOM 0 H5'' DA A 1 5.720 -12.017 -7.236 1.00 0.74 H new ATOM 0 H4' DA A 1 4.598 -11.106 -9.203 1.00 0.64 H new ATOM 0 H3' DA A 1 5.498 -9.586 -6.962 1.00 0.58 H new ATOM 0 H2' DA A 1 3.700 -8.293 -6.408 1.00 0.46 H new ATOM 0 H2'' DA A 1 3.645 -7.700 -8.057 1.00 0.46 H new ATOM 0 HO5' DA A 1 3.194 -11.526 -5.940 1.00 0.74 H new ATOM 0 H1' DA A 1 1.741 -8.881 -8.394 1.00 0.46 H new ATOM 0 H8 DA A 1 3.076 -10.176 -5.021 1.00 0.45 H new ATOM 0 H61 DA A 1 -2.808 -10.079 -3.217 1.00 0.42 H new ATOM 0 H62 DA A 1 -1.147 -10.416 -2.718 1.00 0.42 H new ATOM 0 H2 DA A 1 -2.631 -8.853 -7.530 1.00 0.46 H new ATOM 31 P DT A 2 6.328 -7.507 -8.720 1.00 0.63 P ATOM 32 OP1 DT A 2 7.193 -7.305 -9.904 1.00 0.76 O ATOM 33 OP2 DT A 2 6.914 -7.442 -7.362 1.00 0.71 O ATOM 34 O5' DT A 2 5.109 -6.468 -8.804 1.00 0.47 O ATOM 35 C5' DT A 2 4.431 -6.256 -10.044 1.00 0.39 C ATOM 36 C4' DT A 2 3.213 -5.364 -9.863 1.00 0.25 C ATOM 37 O4' DT A 2 2.193 -6.024 -9.081 1.00 0.26 O ATOM 38 C3' DT A 2 3.599 -4.083 -9.137 1.00 0.23 C ATOM 39 O3' DT A 2 3.571 -2.960 -10.022 1.00 0.29 O ATOM 40 C2' DT A 2 2.594 -3.933 -8.026 1.00 0.23 C ATOM 41 C1' DT A 2 1.608 -5.073 -8.171 1.00 0.21 C ATOM 42 N1 DT A 2 1.306 -5.677 -6.859 1.00 0.22 N ATOM 43 C2 DT A 2 -0.023 -5.776 -6.497 1.00 0.22 C ATOM 44 O2 DT A 2 -0.934 -5.445 -7.250 1.00 0.26 O ATOM 45 N3 DT A 2 -0.271 -6.282 -5.241 1.00 0.25 N ATOM 46 C4 DT A 2 0.673 -6.698 -4.325 1.00 0.29 C ATOM 47 O4 DT A 2 0.326 -7.125 -3.225 1.00 0.34 O ATOM 48 C5 DT A 2 2.037 -6.568 -4.789 1.00 0.32 C ATOM 49 C7 DT A 2 3.185 -6.995 -3.878 1.00 0.41 C ATOM 50 C6 DT A 2 2.307 -6.073 -6.016 1.00 0.27 C ATOM 0 H5' DT A 2 4.123 -7.215 -10.461 1.00 0.39 H new ATOM 0 H5'' DT A 2 5.114 -5.801 -10.761 1.00 0.39 H new ATOM 0 H4' DT A 2 2.827 -5.141 -10.858 1.00 0.25 H new ATOM 0 H3' DT A 2 4.617 -4.130 -8.750 1.00 0.23 H new ATOM 0 H2' DT A 2 3.085 -3.968 -7.053 1.00 0.23 H new ATOM 0 H2'' DT A 2 2.085 -2.971 -8.092 1.00 0.23 H new ATOM 0 H1' DT A 2 0.655 -4.719 -8.565 1.00 0.21 H new ATOM 0 H3 DT A 2 -1.249 -6.357 -4.960 1.00 0.25 H new ATOM 0 H71 DT A 2 4.023 -7.339 -4.485 1.00 0.41 H new ATOM 0 H72 DT A 2 3.501 -6.148 -3.270 1.00 0.41 H new ATOM 0 H73 DT A 2 2.852 -7.804 -3.228 1.00 0.41 H new ATOM 0 H6 DT A 2 3.334 -5.988 -6.338 1.00 0.27 H new ATOM 63 P DG A 3 3.841 -1.476 -9.463 1.00 0.34 P ATOM 64 OP1 DG A 3 4.208 -0.608 -10.605 1.00 0.45 O ATOM 65 OP2 DG A 3 4.738 -1.573 -8.288 1.00 0.38 O ATOM 66 O5' DG A 3 2.385 -1.041 -8.943 1.00 0.30 O ATOM 67 C5' DG A 3 1.301 -0.864 -9.865 1.00 0.31 C ATOM 68 C4' DG A 3 0.317 0.194 -9.399 1.00 0.28 C ATOM 69 O4' DG A 3 -0.281 -0.182 -8.138 1.00 0.27 O ATOM 70 C3' DG A 3 1.015 1.533 -9.209 1.00 0.29 C ATOM 71 O3' DG A 3 0.627 2.457 -10.236 1.00 0.34 O ATOM 72 C2' DG A 3 0.607 2.012 -7.838 1.00 0.28 C ATOM 73 C1' DG A 3 -0.303 0.952 -7.247 1.00 0.25 C ATOM 74 N9 DG A 3 0.136 0.574 -5.892 1.00 0.25 N ATOM 75 C8 DG A 3 1.384 0.458 -5.397 1.00 0.26 C ATOM 76 N7 DG A 3 1.513 0.103 -4.156 1.00 0.26 N ATOM 77 C5 DG A 3 0.171 -0.033 -3.768 1.00 0.26 C ATOM 78 C6 DG A 3 -0.389 -0.402 -2.513 1.00 0.28 C ATOM 79 O6 DG A 3 0.194 -0.679 -1.464 1.00 0.30 O ATOM 80 N1 DG A 3 -1.778 -0.418 -2.561 1.00 0.29 N ATOM 81 C2 DG A 3 -2.540 -0.112 -3.674 1.00 0.29 C ATOM 82 N2 DG A 3 -3.864 -0.159 -3.522 1.00 0.33 N ATOM 83 N3 DG A 3 -2.021 0.235 -4.851 1.00 0.27 N ATOM 84 C4 DG A 3 -0.672 0.255 -4.831 1.00 0.25 C ATOM 0 H5' DG A 3 0.778 -1.812 -9.994 1.00 0.31 H new ATOM 0 H5'' DG A 3 1.698 -0.583 -10.840 1.00 0.31 H new ATOM 0 H4' DG A 3 -0.453 0.280 -10.166 1.00 0.28 H new ATOM 0 H3' DG A 3 2.099 1.444 -9.283 1.00 0.29 H new ATOM 0 H2' DG A 3 1.483 2.163 -7.207 1.00 0.28 H new ATOM 0 H2'' DG A 3 0.091 2.970 -7.903 1.00 0.28 H new ATOM 0 H1' DG A 3 -1.319 1.335 -7.149 1.00 0.25 H new ATOM 0 H8 DG A 3 2.249 0.654 -6.014 1.00 0.26 H new ATOM 0 H1 DG A 3 -2.275 -0.676 -1.708 1.00 0.29 H new ATOM 0 H21 DG A 3 -4.476 0.057 -4.309 1.00 0.33 H new ATOM 0 H22 DG A 3 -4.265 -0.411 -2.619 1.00 0.33 H new ATOM 96 P DC A 4 0.826 4.044 -10.051 1.00 0.31 P ATOM 97 OP1 DC A 4 0.716 4.685 -11.378 1.00 0.36 O ATOM 98 OP2 DC A 4 2.026 4.274 -9.216 1.00 0.32 O ATOM 99 O5' DC A 4 -0.472 4.438 -9.191 1.00 0.29 O ATOM 100 C5' DC A 4 -1.780 4.124 -9.679 1.00 0.32 C ATOM 101 C4' DC A 4 -2.857 4.583 -8.709 1.00 0.37 C ATOM 102 O4' DC A 4 -2.771 3.854 -7.465 1.00 0.43 O ATOM 103 C3' DC A 4 -2.696 6.063 -8.407 1.00 0.36 C ATOM 104 O3' DC A 4 -3.782 6.819 -8.951 1.00 0.43 O ATOM 105 C2' DC A 4 -2.648 6.173 -6.907 1.00 0.40 C ATOM 106 C1' DC A 4 -2.751 4.767 -6.349 1.00 0.43 C ATOM 107 N1 DC A 4 -1.615 4.476 -5.450 1.00 0.38 N ATOM 108 C2 DC A 4 -1.903 4.104 -4.147 1.00 0.41 C ATOM 109 O2 DC A 4 -3.067 4.006 -3.769 1.00 0.49 O ATOM 110 N3 DC A 4 -0.869 3.842 -3.307 1.00 0.37 N ATOM 111 C4 DC A 4 0.398 3.938 -3.724 1.00 0.31 C ATOM 112 N4 DC A 4 1.383 3.660 -2.868 1.00 0.30 N ATOM 113 C5 DC A 4 0.704 4.320 -5.066 1.00 0.29 C ATOM 114 C6 DC A 4 -0.328 4.579 -5.891 1.00 0.32 C ATOM 0 H5' DC A 4 -1.863 3.049 -9.836 1.00 0.32 H new ATOM 0 H5'' DC A 4 -1.933 4.600 -10.647 1.00 0.32 H new ATOM 0 H4' DC A 4 -3.824 4.397 -9.176 1.00 0.37 H new ATOM 0 H3' DC A 4 -1.791 6.468 -8.861 1.00 0.36 H new ATOM 0 H2' DC A 4 -1.721 6.647 -6.586 1.00 0.40 H new ATOM 0 H2'' DC A 4 -3.466 6.793 -6.541 1.00 0.40 H new ATOM 0 H1' DC A 4 -3.661 4.659 -5.759 1.00 0.43 H new ATOM 0 H41 DC A 4 2.355 3.728 -3.169 1.00 0.30 H new ATOM 0 H42 DC A 4 1.164 3.379 -1.912 1.00 0.30 H new ATOM 0 H5 DC A 4 1.726 4.398 -5.406 1.00 0.29 H new ATOM 0 H6 DC A 4 -0.135 4.871 -6.913 1.00 0.32 H new ATOM 126 P DA A 5 -3.850 8.413 -8.749 1.00 0.43 P ATOM 127 OP1 DA A 5 -4.701 8.980 -9.818 1.00 0.52 O ATOM 128 OP2 DA A 5 -2.473 8.920 -8.556 1.00 0.41 O ATOM 129 O5' DA A 5 -4.639 8.543 -7.355 1.00 0.41 O ATOM 130 C5' DA A 5 -5.940 7.966 -7.212 1.00 0.43 C ATOM 131 C4' DA A 5 -6.695 8.544 -6.023 1.00 0.40 C ATOM 132 O4' DA A 5 -5.993 8.291 -4.788 1.00 0.35 O ATOM 133 C3' DA A 5 -6.866 10.045 -6.170 1.00 0.43 C ATOM 134 O3' DA A 5 -8.219 10.380 -6.502 1.00 0.51 O ATOM 135 C2' DA A 5 -6.471 10.628 -4.843 1.00 0.38 C ATOM 136 C1' DA A 5 -5.972 9.485 -3.982 1.00 0.33 C ATOM 137 N9 DA A 5 -4.614 9.758 -3.492 1.00 0.28 N ATOM 138 C8 DA A 5 -3.574 10.335 -4.131 1.00 0.29 C ATOM 139 N7 DA A 5 -2.469 10.472 -3.474 1.00 0.28 N ATOM 140 C5 DA A 5 -2.813 9.914 -2.235 1.00 0.24 C ATOM 141 C6 DA A 5 -2.102 9.728 -1.043 1.00 0.25 C ATOM 142 N6 DA A 5 -0.826 10.082 -0.888 1.00 0.29 N ATOM 143 N1 DA A 5 -2.752 9.148 -0.020 1.00 0.24 N ATOM 144 C2 DA A 5 -4.024 8.768 -0.155 1.00 0.24 C ATOM 145 N3 DA A 5 -4.788 8.894 -1.232 1.00 0.25 N ATOM 146 C4 DA A 5 -4.118 9.479 -2.243 1.00 0.24 C ATOM 0 H5' DA A 5 -5.846 6.887 -7.091 1.00 0.43 H new ATOM 0 H5'' DA A 5 -6.514 8.136 -8.123 1.00 0.43 H new ATOM 0 H4' DA A 5 -7.670 8.058 -5.998 1.00 0.40 H new ATOM 0 H3' DA A 5 -6.252 10.441 -6.978 1.00 0.43 H new ATOM 0 H2' DA A 5 -5.694 11.382 -4.970 1.00 0.38 H new ATOM 0 H2'' DA A 5 -7.321 11.122 -4.372 1.00 0.38 H new ATOM 0 H1' DA A 5 -6.611 9.362 -3.108 1.00 0.33 H new ATOM 0 H8 DA A 5 -3.662 10.670 -5.154 1.00 0.29 H new ATOM 0 H61 DA A 5 -0.357 9.923 0.004 1.00 0.29 H new ATOM 0 H62 DA A 5 -0.319 10.512 -1.661 1.00 0.29 H new ATOM 0 H2 DA A 5 -4.482 8.307 0.708 1.00 0.24 H new ATOM 158 P DT A 6 -8.740 11.902 -6.395 1.00 0.58 P ATOM 159 OP1 DT A 6 -10.087 11.973 -7.002 1.00 0.69 O ATOM 160 OP2 DT A 6 -7.666 12.799 -6.877 1.00 0.59 O ATOM 161 O5' DT A 6 -8.894 12.106 -4.804 1.00 0.55 O ATOM 162 C5' DT A 6 -9.865 11.355 -4.067 1.00 0.58 C ATOM 163 C4' DT A 6 -9.810 11.670 -2.575 1.00 0.60 C ATOM 164 O4' DT A 6 -8.539 11.280 -2.015 1.00 0.53 O ATOM 165 C3' DT A 6 -9.998 13.161 -2.323 1.00 0.68 C ATOM 166 O3' DT A 6 -11.242 13.419 -1.664 1.00 0.81 O ATOM 167 C2' DT A 6 -8.836 13.580 -1.464 1.00 0.65 C ATOM 168 C1' DT A 6 -8.043 12.324 -1.156 1.00 0.56 C ATOM 169 N1 DT A 6 -6.596 12.539 -1.364 1.00 0.49 N ATOM 170 C2 DT A 6 -5.748 12.237 -0.316 1.00 0.49 C ATOM 171 O2 DT A 6 -6.156 11.802 0.759 1.00 0.56 O ATOM 172 N3 DT A 6 -4.407 12.452 -0.545 1.00 0.46 N ATOM 173 C4 DT A 6 -3.842 12.934 -1.709 1.00 0.44 C ATOM 174 O4 DT A 6 -2.626 13.079 -1.796 1.00 0.46 O ATOM 175 C5 DT A 6 -4.800 13.223 -2.751 1.00 0.44 C ATOM 176 C7 DT A 6 -4.315 13.769 -4.092 1.00 0.47 C ATOM 177 C6 DT A 6 -6.118 13.021 -2.553 1.00 0.46 C ATOM 0 H5' DT A 6 -9.694 10.290 -4.220 1.00 0.58 H new ATOM 0 H5'' DT A 6 -10.862 11.576 -4.449 1.00 0.58 H new ATOM 0 H4' DT A 6 -10.616 11.110 -2.101 1.00 0.60 H new ATOM 0 H3' DT A 6 -10.027 13.722 -3.257 1.00 0.68 H new ATOM 0 H2' DT A 6 -8.216 14.311 -1.983 1.00 0.65 H new ATOM 0 H2'' DT A 6 -9.185 14.052 -0.545 1.00 0.65 H new ATOM 0 HO3' DT A 6 -11.338 14.382 -1.512 1.00 0.81 H new ATOM 0 H1' DT A 6 -8.168 12.047 -0.109 1.00 0.56 H new ATOM 0 H3 DT A 6 -3.769 12.234 0.220 1.00 0.46 H new ATOM 0 H71 DT A 6 -4.990 13.443 -4.883 1.00 0.47 H new ATOM 0 H72 DT A 6 -4.297 14.858 -4.056 1.00 0.47 H new ATOM 0 H73 DT A 6 -3.311 13.396 -4.295 1.00 0.47 H new ATOM 0 H6 DT A 6 -6.812 13.244 -3.350 1.00 0.46 H new TER 191 DT A 6 ATOM 192 O5' DA B 11 2.018 12.938 6.499 1.00 0.75 O ATOM 193 C5' DA B 11 1.504 13.202 7.806 1.00 0.74 C ATOM 194 C4' DA B 11 0.340 12.277 8.150 1.00 0.64 C ATOM 195 O4' DA B 11 -0.728 12.428 7.191 1.00 0.60 O ATOM 196 C3' DA B 11 0.782 10.819 8.143 1.00 0.57 C ATOM 197 O3' DA B 11 0.484 10.199 9.401 1.00 0.64 O ATOM 198 C2' DA B 11 0.023 10.164 7.019 1.00 0.46 C ATOM 199 C1' DA B 11 -0.883 11.221 6.417 1.00 0.47 C ATOM 200 N9 DA B 11 -0.550 11.476 5.003 1.00 0.43 N ATOM 201 C8 DA B 11 0.655 11.683 4.415 1.00 0.45 C ATOM 202 N7 DA B 11 0.664 11.948 3.152 1.00 0.43 N ATOM 203 C5 DA B 11 -0.700 11.913 2.849 1.00 0.40 C ATOM 204 C6 DA B 11 -1.411 12.111 1.664 1.00 0.40 C ATOM 205 N6 DA B 11 -0.827 12.418 0.507 1.00 0.41 N ATOM 206 N1 DA B 11 -2.748 11.999 1.720 1.00 0.44 N ATOM 207 C2 DA B 11 -3.356 11.712 2.873 1.00 0.45 C ATOM 208 N3 DA B 11 -2.782 11.508 4.051 1.00 0.43 N ATOM 209 C4 DA B 11 -1.443 11.624 3.969 1.00 0.41 C ATOM 0 H5' DA B 11 1.175 14.239 7.865 1.00 0.74 H new ATOM 0 H5'' DA B 11 2.298 13.077 8.542 1.00 0.74 H new ATOM 0 H4' DA B 11 -0.008 12.551 9.146 1.00 0.64 H new ATOM 0 H3' DA B 11 1.858 10.723 7.997 1.00 0.57 H new ATOM 0 H2' DA B 11 0.709 9.772 6.268 1.00 0.46 H new ATOM 0 H2'' DA B 11 -0.561 9.321 7.388 1.00 0.46 H new ATOM 0 HO5' DA B 11 1.288 12.979 5.846 1.00 0.75 H new ATOM 0 H1' DA B 11 -1.916 10.874 6.445 1.00 0.47 H new ATOM 0 H8 DA B 11 1.572 11.628 4.983 1.00 0.45 H new ATOM 0 H61 DA B 11 -1.394 12.552 -0.330 1.00 0.41 H new ATOM 0 H62 DA B 11 0.187 12.519 0.458 1.00 0.41 H new ATOM 0 H2 DA B 11 -4.433 11.638 2.843 1.00 0.45 H new ATOM 222 P DT B 12 0.853 8.657 9.676 1.00 0.63 P ATOM 223 OP1 DT B 12 0.625 8.377 11.112 1.00 0.76 O ATOM 224 OP2 DT B 12 2.177 8.379 9.075 1.00 0.71 O ATOM 225 O5' DT B 12 -0.269 7.885 8.828 1.00 0.46 O ATOM 226 C5' DT B 12 -1.632 7.902 9.258 1.00 0.39 C ATOM 227 C4' DT B 12 -2.544 7.254 8.229 1.00 0.26 C ATOM 228 O4' DT B 12 -2.608 8.041 7.020 1.00 0.26 O ATOM 229 C3' DT B 12 -2.027 5.872 7.856 1.00 0.24 C ATOM 230 O3' DT B 12 -2.862 4.845 8.396 1.00 0.28 O ATOM 231 C2' DT B 12 -2.018 5.837 6.351 1.00 0.23 C ATOM 232 C1' DT B 12 -2.594 7.158 5.881 1.00 0.21 C ATOM 233 N1 DT B 12 -1.798 7.711 4.765 1.00 0.22 N ATOM 234 C2 DT B 12 -2.476 8.042 3.609 1.00 0.23 C ATOM 235 O2 DT B 12 -3.697 7.952 3.516 1.00 0.26 O ATOM 236 N3 DT B 12 -1.703 8.493 2.562 1.00 0.25 N ATOM 237 C4 DT B 12 -0.332 8.647 2.566 1.00 0.30 C ATOM 238 O4 DT B 12 0.250 9.052 1.561 1.00 0.34 O ATOM 239 C5 DT B 12 0.296 8.287 3.818 1.00 0.32 C ATOM 240 C7 DT B 12 1.810 8.413 3.965 1.00 0.42 C ATOM 241 C6 DT B 12 -0.439 7.840 4.858 1.00 0.28 C ATOM 0 H5' DT B 12 -1.948 8.931 9.431 1.00 0.39 H new ATOM 0 H5'' DT B 12 -1.722 7.377 10.209 1.00 0.39 H new ATOM 0 H4' DT B 12 -3.535 7.184 8.678 1.00 0.26 H new ATOM 0 H3' DT B 12 -1.033 5.692 8.264 1.00 0.24 H new ATOM 0 H2' DT B 12 -1.005 5.700 5.973 1.00 0.23 H new ATOM 0 H2'' DT B 12 -2.612 5.002 5.980 1.00 0.23 H new ATOM 0 H1' DT B 12 -3.606 7.030 5.497 1.00 0.21 H new ATOM 0 H3 DT B 12 -2.191 8.737 1.700 1.00 0.25 H new ATOM 0 H71 DT B 12 2.058 8.629 5.004 1.00 0.42 H new ATOM 0 H72 DT B 12 2.284 7.478 3.666 1.00 0.42 H new ATOM 0 H73 DT B 12 2.171 9.222 3.330 1.00 0.42 H new ATOM 0 H6 DT B 12 0.055 7.579 5.782 1.00 0.28 H new ATOM 254 P DG B 13 -2.578 3.300 8.050 1.00 0.34 P ATOM 255 OP1 DG B 13 -3.261 2.463 9.064 1.00 0.45 O ATOM 256 OP2 DG B 13 -1.126 3.133 7.807 1.00 0.38 O ATOM 257 O5' DG B 13 -3.341 3.121 6.648 1.00 0.31 O ATOM 258 C5' DG B 13 -4.770 3.229 6.574 1.00 0.32 C ATOM 259 C4' DG B 13 -5.355 2.352 5.481 1.00 0.29 C ATOM 260 O4' DG B 13 -4.851 2.742 4.185 1.00 0.27 O ATOM 261 C3' DG B 13 -4.991 0.892 5.708 1.00 0.29 C ATOM 262 O3' DG B 13 -6.141 0.141 6.122 1.00 0.33 O ATOM 263 C2' DG B 13 -4.446 0.399 4.389 1.00 0.28 C ATOM 264 C1' DG B 13 -4.484 1.572 3.427 1.00 0.26 C ATOM 265 N9 DG B 13 -3.178 1.756 2.766 1.00 0.25 N ATOM 266 C8 DG B 13 -1.929 1.591 3.260 1.00 0.26 C ATOM 267 N7 DG B 13 -0.932 1.822 2.465 1.00 0.26 N ATOM 268 C5 DG B 13 -1.596 2.187 1.284 1.00 0.26 C ATOM 269 C6 DG B 13 -1.071 2.565 0.016 1.00 0.28 C ATOM 270 O6 DG B 13 0.108 2.644 -0.333 1.00 0.30 O ATOM 271 N1 DG B 13 -2.085 2.855 -0.888 1.00 0.29 N ATOM 272 C2 DG B 13 -3.439 2.787 -0.615 1.00 0.29 C ATOM 273 N2 DG B 13 -4.266 3.080 -1.620 1.00 0.33 N ATOM 274 N3 DG B 13 -3.936 2.432 0.570 1.00 0.27 N ATOM 275 C4 DG B 13 -2.970 2.148 1.467 1.00 0.25 C ATOM 0 H5' DG B 13 -5.045 4.268 6.391 1.00 0.32 H new ATOM 0 H5'' DG B 13 -5.204 2.949 7.534 1.00 0.32 H new ATOM 0 H4' DG B 13 -6.437 2.476 5.513 1.00 0.29 H new ATOM 0 H3' DG B 13 -4.255 0.774 6.503 1.00 0.29 H new ATOM 0 H2' DG B 13 -3.427 0.030 4.507 1.00 0.28 H new ATOM 0 H2'' DG B 13 -5.044 -0.430 4.010 1.00 0.28 H new ATOM 0 H1' DG B 13 -5.212 1.391 2.637 1.00 0.26 H new ATOM 0 H8 DG B 13 -1.769 1.278 4.281 1.00 0.26 H new ATOM 0 H1 DG B 13 -1.809 3.141 -1.827 1.00 0.29 H new ATOM 0 H21 DG B 13 -5.275 3.046 -1.476 1.00 0.33 H new ATOM 0 H22 DG B 13 -3.889 3.338 -2.532 1.00 0.33 H new ATOM 287 P DC B 14 -6.181 -1.465 5.994 1.00 0.31 P ATOM 288 OP1 DC B 14 -7.282 -1.973 6.839 1.00 0.36 O ATOM 289 OP2 DC B 14 -4.807 -1.986 6.178 1.00 0.32 O ATOM 290 O5' DC B 14 -6.593 -1.660 4.454 1.00 0.29 O ATOM 291 C5' DC B 14 -7.791 -1.061 3.950 1.00 0.33 C ATOM 292 C4' DC B 14 -7.985 -1.372 2.474 1.00 0.38 C ATOM 293 O4' DC B 14 -6.941 -0.768 1.681 1.00 0.43 O ATOM 294 C3' DC B 14 -7.952 -2.873 2.243 1.00 0.36 C ATOM 295 O3' DC B 14 -9.238 -3.359 1.846 1.00 0.43 O ATOM 296 C2' DC B 14 -6.923 -3.102 1.168 1.00 0.41 C ATOM 297 C1' DC B 14 -6.345 -1.747 0.805 1.00 0.43 C ATOM 298 N1 DC B 14 -4.874 -1.751 0.942 1.00 0.39 N ATOM 299 C2 DC B 14 -4.122 -1.426 -0.176 1.00 0.42 C ATOM 300 O2 DC B 14 -4.672 -1.130 -1.232 1.00 0.49 O ATOM 301 N3 DC B 14 -2.769 -1.434 -0.067 1.00 0.38 N ATOM 302 C4 DC B 14 -2.172 -1.744 1.087 1.00 0.31 C ATOM 303 N4 DC B 14 -0.840 -1.728 1.151 1.00 0.30 N ATOM 304 C5 DC B 14 -2.939 -2.079 2.246 1.00 0.29 C ATOM 305 C6 DC B 14 -4.280 -2.071 2.130 1.00 0.33 C ATOM 0 H5' DC B 14 -7.749 0.019 4.094 1.00 0.33 H new ATOM 0 H5'' DC B 14 -8.648 -1.425 4.516 1.00 0.33 H new ATOM 0 H4' DC B 14 -8.952 -0.967 2.176 1.00 0.38 H new ATOM 0 H3' DC B 14 -7.695 -3.412 3.155 1.00 0.36 H new ATOM 0 H2' DC B 14 -6.140 -3.772 1.522 1.00 0.41 H new ATOM 0 H2'' DC B 14 -7.376 -3.573 0.296 1.00 0.41 H new ATOM 0 H1' DC B 14 -6.568 -1.507 -0.235 1.00 0.43 H new ATOM 0 H41 DC B 14 -0.369 -1.962 2.025 1.00 0.30 H new ATOM 0 H42 DC B 14 -0.293 -1.482 0.326 1.00 0.30 H new ATOM 0 H5 DC B 14 -2.460 -2.329 3.181 1.00 0.29 H new ATOM 0 H6 DC B 14 -4.892 -2.320 2.984 1.00 0.33 H new ATOM 317 P DA B 15 -9.457 -4.919 1.524 1.00 0.43 P ATOM 318 OP1 DA B 15 -10.895 -5.228 1.684 1.00 0.51 O ATOM 319 OP2 DA B 15 -8.446 -5.699 2.273 1.00 0.40 O ATOM 320 O5' DA B 15 -9.099 -4.994 -0.042 1.00 0.41 O ATOM 321 C5' DA B 15 -9.814 -4.185 -0.981 1.00 0.43 C ATOM 322 C4' DA B 15 -9.652 -4.690 -2.409 1.00 0.40 C ATOM 323 O4' DA B 15 -8.267 -4.672 -2.814 1.00 0.35 O ATOM 324 C3' DA B 15 -10.161 -6.116 -2.538 1.00 0.43 C ATOM 325 O3' DA B 15 -11.410 -6.155 -3.238 1.00 0.51 O ATOM 326 C2' DA B 15 -9.092 -6.862 -3.289 1.00 0.38 C ATOM 327 C1' DA B 15 -7.934 -5.904 -3.485 1.00 0.33 C ATOM 328 N9 DA B 15 -6.690 -6.473 -2.943 1.00 0.28 N ATOM 329 C8 DA B 15 -6.493 -7.196 -1.816 1.00 0.29 C ATOM 330 N7 DA B 15 -5.290 -7.592 -1.564 1.00 0.28 N ATOM 331 C5 DA B 15 -4.590 -7.071 -2.658 1.00 0.24 C ATOM 332 C6 DA B 15 -3.243 -7.116 -3.032 1.00 0.24 C ATOM 333 N6 DA B 15 -2.302 -7.722 -2.309 1.00 0.28 N ATOM 334 N1 DA B 15 -2.899 -6.497 -4.174 1.00 0.23 N ATOM 335 C2 DA B 15 -3.819 -5.867 -4.907 1.00 0.23 C ATOM 336 N3 DA B 15 -5.116 -5.760 -4.646 1.00 0.24 N ATOM 337 C4 DA B 15 -5.438 -6.389 -3.500 1.00 0.24 C ATOM 0 H5' DA B 15 -9.459 -3.156 -0.918 1.00 0.43 H new ATOM 0 H5'' DA B 15 -10.872 -4.174 -0.718 1.00 0.43 H new ATOM 0 H4' DA B 15 -10.232 -4.025 -3.049 1.00 0.40 H new ATOM 0 H3' DA B 15 -10.348 -6.565 -1.562 1.00 0.43 H new ATOM 0 H2' DA B 15 -8.773 -7.743 -2.732 1.00 0.38 H new ATOM 0 H2'' DA B 15 -9.469 -7.212 -4.250 1.00 0.38 H new ATOM 0 H1' DA B 15 -7.769 -5.723 -4.547 1.00 0.33 H new ATOM 0 H8 DA B 15 -7.311 -7.433 -1.152 1.00 0.29 H new ATOM 0 H61 DA B 15 -1.334 -7.724 -2.630 1.00 0.28 H new ATOM 0 H62 DA B 15 -2.550 -8.184 -1.434 1.00 0.28 H new ATOM 0 H2 DA B 15 -3.470 -5.392 -5.812 1.00 0.23 H new ATOM 349 P DT B 16 -12.000 -7.549 -3.792 1.00 0.58 P ATOM 350 OP1 DT B 16 -13.381 -7.310 -4.266 1.00 0.69 O ATOM 351 OP2 DT B 16 -11.738 -8.600 -2.783 1.00 0.59 O ATOM 352 O5' DT B 16 -11.070 -7.835 -5.076 1.00 0.55 O ATOM 353 C5' DT B 16 -11.115 -6.966 -6.213 1.00 0.58 C ATOM 354 C4' DT B 16 -10.124 -7.394 -7.291 1.00 0.59 C ATOM 355 O4' DT B 16 -8.767 -7.302 -6.808 1.00 0.53 O ATOM 356 C3' DT B 16 -10.374 -8.835 -7.722 1.00 0.67 C ATOM 357 O3' DT B 16 -10.859 -8.892 -9.067 1.00 0.80 O ATOM 358 C2' DT B 16 -9.047 -9.535 -7.599 1.00 0.64 C ATOM 359 C1' DT B 16 -8.033 -8.484 -7.185 1.00 0.55 C ATOM 360 N1 DT B 16 -7.192 -8.962 -6.068 1.00 0.49 N ATOM 361 C2 DT B 16 -5.820 -8.910 -6.235 1.00 0.50 C ATOM 362 O2 DT B 16 -5.296 -8.483 -7.262 1.00 0.56 O ATOM 363 N3 DT B 16 -5.066 -9.365 -5.176 1.00 0.46 N ATOM 364 C4 DT B 16 -5.549 -9.861 -3.981 1.00 0.44 C ATOM 365 O4 DT B 16 -4.774 -10.234 -3.105 1.00 0.46 O ATOM 366 C5 DT B 16 -6.991 -9.879 -3.892 1.00 0.44 C ATOM 367 C7 DT B 16 -7.660 -10.410 -2.626 1.00 0.47 C ATOM 368 C6 DT B 16 -7.754 -9.439 -4.913 1.00 0.46 C ATOM 0 H5' DT B 16 -10.894 -5.946 -5.900 1.00 0.58 H new ATOM 0 H5'' DT B 16 -12.123 -6.961 -6.627 1.00 0.58 H new ATOM 0 H4' DT B 16 -10.265 -6.723 -8.138 1.00 0.59 H new ATOM 0 H3' DT B 16 -11.135 -9.309 -7.102 1.00 0.67 H new ATOM 0 H2' DT B 16 -9.099 -10.334 -6.860 1.00 0.64 H new ATOM 0 H2'' DT B 16 -8.763 -9.994 -8.546 1.00 0.64 H new ATOM 0 HO3' DT B 16 -11.010 -9.826 -9.321 1.00 0.80 H new ATOM 0 H1' DT B 16 -7.358 -8.266 -8.012 1.00 0.55 H new ATOM 0 H3 DT B 16 -4.052 -9.332 -5.285 1.00 0.46 H new ATOM 0 H71 DT B 16 -8.613 -9.902 -2.477 1.00 0.47 H new ATOM 0 H72 DT B 16 -7.832 -11.481 -2.728 1.00 0.47 H new ATOM 0 H73 DT B 16 -7.013 -10.226 -1.768 1.00 0.47 H new ATOM 0 H6 DT B 16 -8.830 -9.463 -4.818 1.00 0.46 H new TER 382 DT B 16 HETATM 383 C1 XR2 A 21 1.338 -3.339 -3.463 1.00 0.21 C HETATM 384 C2 XR2 A 21 1.363 -2.907 -4.783 1.00 0.22 C HETATM 385 C3 XR2 A 21 0.188 -2.775 -5.505 1.00 0.22 C HETATM 386 C4 XR2 A 21 -1.023 -3.092 -4.893 1.00 0.21 C HETATM 387 C12 XR2 A 21 -1.051 -3.538 -3.565 1.00 0.20 C HETATM 388 C11 XR2 A 21 0.139 -3.662 -2.852 1.00 0.20 C HETATM 389 N5 XR2 A 21 -2.258 -3.826 -3.046 1.00 0.22 N HETATM 390 N10 XR2 A 21 0.084 -4.105 -1.554 1.00 0.22 N HETATM 391 C13 XR2 A 21 -2.276 -4.254 -1.770 1.00 0.23 C HETATM 392 C14 XR2 A 21 -1.134 -4.407 -0.994 1.00 0.23 C HETATM 393 C6 XR2 A 21 -3.526 -4.555 -1.225 1.00 0.26 C HETATM 394 C7 XR2 A 21 -3.635 -5.011 0.091 1.00 0.28 C HETATM 395 C8 XR2 A 21 -2.484 -5.161 0.864 1.00 0.28 C HETATM 396 C9 XR2 A 21 -1.258 -4.871 0.350 1.00 0.26 C HETATM 397 C9A XR2 A 21 -0.015 -5.058 1.223 1.00 0.31 C HETATM 398 C XR2 A 21 2.647 -3.337 -2.706 1.00 0.25 C HETATM 399 O XR2 A 21 2.697 -3.885 -1.602 1.00 0.33 O HETATM 400 N XR2 A 21 3.390 -2.283 -2.941 1.00 0.25 N HETATM 401 CA XR2 A 21 4.550 -1.910 -2.079 1.00 0.29 C HETATM 402 CB XR2 A 21 3.948 -1.110 -0.910 1.00 0.44 C HETATM 403 NG XR2 A 21 2.840 -0.282 -1.497 1.00 0.33 N HETATM 404 CD XR2 A 21 2.731 0.954 -0.665 1.00 0.32 C HETATM 405 N' XR2 A 21 1.682 3.697 3.041 1.00 0.24 N HETATM 406 C' XR2 A 21 1.518 4.855 2.450 1.00 0.24 C HETATM 407 O' XR2 A 21 2.407 5.300 1.721 1.00 0.32 O HETATM 408 C1' XR2 A 21 0.076 5.168 2.117 1.00 0.20 C HETATM 409 C2' XR2 A 21 -0.884 4.838 3.065 1.00 0.22 C HETATM 410 C3' XR2 A 21 -2.234 4.992 2.789 1.00 0.22 C HETATM 411 C4' XR2 A 21 -2.617 5.494 1.544 1.00 0.21 C HETATM 412 CCX XR2 A 21 -1.649 5.838 0.589 1.00 0.19 C HETATM 413 N5' XR2 A 21 -2.097 6.317 -0.585 1.00 0.21 N HETATM 414 CDX XR2 A 21 -1.162 6.645 -1.496 1.00 0.21 C HETATM 415 CEX XR2 A 21 0.204 6.514 -1.277 1.00 0.21 C HETATM 416 NAX XR2 A 21 0.630 6.022 -0.066 1.00 0.21 N HETATM 417 CBX XR2 A 21 -0.297 5.674 0.884 1.00 0.19 C HETATM 418 C9' XR2 A 21 1.118 6.893 -2.306 1.00 0.24 C HETATM 419 C8' XR2 A 21 0.652 7.379 -3.489 1.00 0.26 C HETATM 420 C7' XR2 A 21 -0.718 7.515 -3.714 1.00 0.26 C HETATM 421 C6' XR2 A 21 -1.620 7.144 -2.718 1.00 0.24 C HETATM 422 C9X XR2 A 21 2.626 6.768 -2.087 1.00 0.28 C HETATM 423 CA' XR2 A 21 3.016 3.041 3.167 1.00 0.28 C HETATM 424 CB' XR2 A 21 3.228 2.290 1.840 1.00 0.44 C HETATM 425 NG' XR2 A 21 1.886 1.740 1.452 1.00 0.33 N HETATM 426 CD' XR2 A 21 2.137 0.490 0.673 1.00 0.32 C HETATM 0 HG2' XR2 A 21 1.323 1.543 2.280 1.00 0.33 H new HETATM 0 HG1' XR2 A 21 1.367 2.416 0.892 1.00 0.33 H new HETATM 0 HD2' XR2 A 21 1.214 -0.069 0.520 1.00 0.32 H new HETATM 0 HD1' XR2 A 21 2.826 -0.170 1.201 1.00 0.32 H new HETATM 0 HB2' XR2 A 21 3.612 2.960 1.070 1.00 0.44 H new HETATM 0 HB1' XR2 A 21 3.958 1.489 1.958 1.00 0.44 H new HETATM 0 HA2' XR2 A 21 3.802 3.778 3.332 1.00 0.28 H new HETATM 0 HA1' XR2 A 21 3.039 2.356 4.014 1.00 0.28 H new HETATM 0 H93' XR2 A 21 2.923 7.384 -1.238 1.00 0.28 H new HETATM 0 H92' XR2 A 21 2.879 5.727 -1.886 1.00 0.28 H new HETATM 0 H91' XR2 A 21 3.152 7.104 -2.980 1.00 0.28 H new HETATM 0 H10' XR2 A 21 1.626 5.917 0.125 1.00 0.21 H new HETATM 0 HN' XR2 A 21 0.865 3.226 3.430 1.00 0.24 H new HETATM 0 HN XR2 A 21 3.167 -1.695 -3.744 1.00 0.25 H new HETATM 0 HG2 XR2 A 21 3.041 -0.046 -2.469 1.00 0.33 H new HETATM 0 HG1 XR2 A 21 1.961 -0.799 -1.492 1.00 0.33 H new HETATM 0 HD2 XR2 A 21 3.706 1.419 -0.522 1.00 0.32 H new HETATM 0 HD1 XR2 A 21 2.091 1.695 -1.144 1.00 0.32 H new HETATM 0 HB2 XR2 A 21 3.568 -1.777 -0.136 1.00 0.44 H new HETATM 0 HB1 XR2 A 21 4.702 -0.477 -0.442 1.00 0.44 H new HETATM 0 HA2 XR2 A 21 5.074 -2.796 -1.720 1.00 0.29 H new HETATM 0 HA1 XR2 A 21 5.275 -1.313 -2.632 1.00 0.29 H new HETATM 0 H93 XR2 A 21 0.650 -5.786 0.758 1.00 0.31 H new HETATM 0 H92 XR2 A 21 0.505 -4.105 1.325 1.00 0.31 H new HETATM 0 H91 XR2 A 21 -0.313 -5.416 2.208 1.00 0.31 H new HETATM 0 H8' XR2 A 21 1.357 7.665 -4.269 1.00 0.26 H new HETATM 0 H8 XR2 A 21 -2.567 -5.515 1.892 1.00 0.28 H new HETATM 0 H7' XR2 A 21 -1.081 7.909 -4.663 1.00 0.26 H new HETATM 0 H7 XR2 A 21 -4.613 -5.248 0.511 1.00 0.28 H new HETATM 0 H6' XR2 A 21 -2.691 7.244 -2.894 1.00 0.24 H new HETATM 0 H6 XR2 A 21 -4.424 -4.433 -1.831 1.00 0.26 H new HETATM 0 H4' XR2 A 21 -3.675 5.619 1.313 1.00 0.21 H new HETATM 0 H4 XR2 A 21 -1.954 -2.992 -5.451 1.00 0.21 H new HETATM 0 H3' XR2 A 21 -2.985 4.725 3.533 1.00 0.22 H new HETATM 0 H3 XR2 A 21 0.211 -2.428 -6.538 1.00 0.22 H new HETATM 0 H2' XR2 A 21 -0.573 4.454 4.036 1.00 0.22 H new HETATM 0 H2 XR2 A 21 2.316 -2.670 -5.255 1.00 0.22 H new HETATM 0 H10 XR2 A 21 0.940 -4.209 -1.010 1.00 0.22 H new