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= 0.209 USER MOD Single : A 2 DT C7 :methyl -30:sc= -0.104 (180deg=-0.147) USER MOD Single : A 6 DT C7 :methyl 150:sc= -0.498 (180deg=-0.498) USER MOD Single : A 6 DT O3' : rot 180:sc= 0 USER MOD Single : B 11 DA O5' : rot 64:sc= 0.259 USER MOD Single : B 12 DT C7 :methyl -30:sc= -0.118 (180deg=-0.135) USER MOD Single : B 16 DT C7 :methyl 150:sc= -0.503 (180deg=-0.503) USER MOD Single : B 16 DT O3' : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 O5' DA A 1 3.937 -11.764 -6.108 1.00 0.44 O ATOM 2 C5' DA A 1 4.398 -12.048 -7.432 1.00 0.43 C ATOM 3 C4' DA A 1 4.077 -10.909 -8.396 1.00 0.35 C ATOM 4 O4' DA A 1 2.649 -10.714 -8.498 1.00 0.34 O ATOM 5 C3' DA A 1 4.700 -9.605 -7.916 1.00 0.26 C ATOM 6 O3' DA A 1 5.523 -9.034 -8.941 1.00 0.23 O ATOM 7 C2' DA A 1 3.545 -8.699 -7.575 1.00 0.23 C ATOM 8 C1' DA A 1 2.271 -9.462 -7.890 1.00 0.26 C ATOM 9 N9 DA A 1 1.467 -9.704 -6.676 1.00 0.24 N ATOM 10 C8 DA A 1 1.855 -10.118 -5.446 1.00 0.26 C ATOM 11 N7 DA A 1 0.938 -10.283 -4.554 1.00 0.25 N ATOM 12 C5 DA A 1 -0.213 -9.940 -5.269 1.00 0.22 C ATOM 13 C6 DA A 1 -1.564 -9.896 -4.919 1.00 0.25 C ATOM 14 N6 DA A 1 -2.010 -10.218 -3.707 1.00 0.26 N ATOM 15 N1 DA A 1 -2.437 -9.513 -5.868 1.00 0.31 N ATOM 16 C2 DA A 1 -2.008 -9.191 -7.090 1.00 0.34 C ATOM 17 N3 DA A 1 -0.754 -9.198 -7.528 1.00 0.30 N ATOM 18 C4 DA A 1 0.101 -9.585 -6.560 1.00 0.24 C ATOM 0 H5' DA A 1 3.936 -12.968 -7.789 1.00 0.43 H new ATOM 0 H5'' DA A 1 5.475 -12.218 -7.414 1.00 0.43 H new ATOM 0 H4' DA A 1 4.487 -11.181 -9.369 1.00 0.35 H new ATOM 0 H3' DA A 1 5.346 -9.759 -7.052 1.00 0.26 H new ATOM 0 H2' DA A 1 3.575 -8.417 -6.523 1.00 0.23 H new ATOM 0 H2'' DA A 1 3.595 -7.777 -8.154 1.00 0.23 H new ATOM 0 HO5' DA A 1 2.963 -11.654 -6.117 1.00 0.44 H new ATOM 0 H1' DA A 1 1.652 -8.873 -8.567 1.00 0.26 H new ATOM 0 H8 DA A 1 2.895 -10.303 -5.220 1.00 0.26 H new ATOM 0 H61 DA A 1 -3.008 -10.169 -3.501 1.00 0.26 H new ATOM 0 H62 DA A 1 -1.354 -10.513 -2.984 1.00 0.26 H new ATOM 0 H2 DA A 1 -2.764 -8.892 -7.801 1.00 0.34 H new ATOM 31 P DT A 2 6.361 -7.685 -8.677 1.00 0.19 P ATOM 32 OP1 DT A 2 7.313 -7.506 -9.795 1.00 0.22 O ATOM 33 OP2 DT A 2 6.858 -7.708 -7.283 1.00 0.25 O ATOM 34 O5' DT A 2 5.228 -6.558 -8.796 1.00 0.19 O ATOM 35 C5' DT A 2 4.579 -6.322 -10.047 1.00 0.19 C ATOM 36 C4' DT A 2 3.377 -5.411 -9.877 1.00 0.18 C ATOM 37 O4' DT A 2 2.342 -6.055 -9.101 1.00 0.20 O ATOM 38 C3' DT A 2 3.779 -4.137 -9.149 1.00 0.16 C ATOM 39 O3' DT A 2 3.774 -3.010 -10.030 1.00 0.18 O ATOM 40 C2' DT A 2 2.772 -3.973 -8.044 1.00 0.17 C ATOM 41 C1' DT A 2 1.763 -5.091 -8.201 1.00 0.18 C ATOM 42 N1 DT A 2 1.436 -5.684 -6.888 1.00 0.18 N ATOM 43 C2 DT A 2 0.107 -5.709 -6.511 1.00 0.21 C ATOM 44 O2 DT A 2 -0.790 -5.311 -7.248 1.00 0.25 O ATOM 45 N3 DT A 2 -0.157 -6.214 -5.254 1.00 0.23 N ATOM 46 C4 DT A 2 0.775 -6.693 -4.355 1.00 0.23 C ATOM 47 O4 DT A 2 0.419 -7.114 -3.255 1.00 0.28 O ATOM 48 C5 DT A 2 2.138 -6.634 -4.836 1.00 0.21 C ATOM 49 C7 DT A 2 3.274 -7.135 -3.946 1.00 0.24 C ATOM 50 C6 DT A 2 2.420 -6.142 -6.063 1.00 0.18 C ATOM 0 H5' DT A 2 4.262 -7.271 -10.480 1.00 0.19 H new ATOM 0 H5'' DT A 2 5.284 -5.872 -10.746 1.00 0.19 H new ATOM 0 H4' DT A 2 3.002 -5.181 -10.874 1.00 0.18 H new ATOM 0 H3' DT A 2 4.795 -4.201 -8.759 1.00 0.16 H new ATOM 0 H2' DT A 2 3.257 -4.024 -7.069 1.00 0.17 H new ATOM 0 H2'' DT A 2 2.284 -3.000 -8.107 1.00 0.17 H new ATOM 0 H1' DT A 2 0.822 -4.722 -8.609 1.00 0.18 H new ATOM 0 H3 DT A 2 -1.134 -6.235 -4.961 1.00 0.23 H new ATOM 0 H71 DT A 2 3.006 -6.991 -2.899 1.00 0.24 H new ATOM 0 H72 DT A 2 3.444 -8.195 -4.135 1.00 0.24 H new ATOM 0 H73 DT A 2 4.183 -6.577 -4.168 1.00 0.24 H new ATOM 0 H6 DT A 2 3.447 -6.111 -6.397 1.00 0.18 H new ATOM 63 P DG A 3 4.070 -1.534 -9.465 1.00 0.18 P ATOM 64 OP1 DG A 3 4.473 -0.674 -10.600 1.00 0.24 O ATOM 65 OP2 DG A 3 4.948 -1.654 -8.277 1.00 0.19 O ATOM 66 O5' DG A 3 2.618 -1.067 -8.964 1.00 0.17 O ATOM 67 C5' DG A 3 1.532 -0.940 -9.895 1.00 0.18 C ATOM 68 C4' DG A 3 0.510 0.091 -9.449 1.00 0.17 C ATOM 69 O4' DG A 3 -0.078 -0.287 -8.183 1.00 0.17 O ATOM 70 C3' DG A 3 1.161 1.456 -9.279 1.00 0.18 C ATOM 71 O3' DG A 3 0.699 2.366 -10.287 1.00 0.22 O ATOM 72 C2' DG A 3 0.782 1.916 -7.894 1.00 0.19 C ATOM 73 C1' DG A 3 -0.119 0.851 -7.301 1.00 0.16 C ATOM 74 N9 DG A 3 0.317 0.491 -5.939 1.00 0.14 N ATOM 75 C8 DG A 3 1.564 0.364 -5.445 1.00 0.14 C ATOM 76 N7 DG A 3 1.690 0.042 -4.194 1.00 0.13 N ATOM 77 C5 DG A 3 0.347 -0.054 -3.799 1.00 0.12 C ATOM 78 C6 DG A 3 -0.220 -0.372 -2.532 1.00 0.14 C ATOM 79 O6 DG A 3 0.358 -0.626 -1.473 1.00 0.17 O ATOM 80 N1 DG A 3 -1.607 -0.355 -2.576 1.00 0.15 N ATOM 81 C2 DG A 3 -2.364 -0.067 -3.694 1.00 0.15 C ATOM 82 N2 DG A 3 -3.686 -0.060 -3.529 1.00 0.20 N ATOM 83 N3 DG A 3 -1.842 0.228 -4.883 1.00 0.15 N ATOM 84 C4 DG A 3 -0.494 0.219 -4.868 1.00 0.13 C ATOM 0 H5' DG A 3 1.042 -1.907 -10.013 1.00 0.18 H new ATOM 0 H5'' DG A 3 1.925 -0.660 -10.872 1.00 0.18 H new ATOM 0 H4' DG A 3 -0.260 0.139 -10.219 1.00 0.17 H new ATOM 0 H3' DG A 3 2.244 1.410 -9.392 1.00 0.18 H new ATOM 0 H2' DG A 3 1.670 2.055 -7.278 1.00 0.19 H new ATOM 0 H2'' DG A 3 0.268 2.876 -7.934 1.00 0.19 H new ATOM 0 H1' DG A 3 -1.141 1.220 -7.212 1.00 0.16 H new ATOM 0 H8 DG A 3 2.430 0.525 -6.069 1.00 0.14 H new ATOM 0 H1 DG A 3 -2.107 -0.573 -1.714 1.00 0.15 H new ATOM 0 H21 DG A 3 -4.297 0.146 -4.319 1.00 0.20 H new ATOM 0 H22 DG A 3 -4.087 -0.261 -2.613 1.00 0.20 H new ATOM 96 P DC A 4 0.850 3.960 -10.111 1.00 0.24 P ATOM 97 OP1 DC A 4 0.757 4.586 -11.447 1.00 0.32 O ATOM 98 OP2 DC A 4 2.023 4.230 -9.249 1.00 0.27 O ATOM 99 O5' DC A 4 -0.478 4.330 -9.286 1.00 0.21 O ATOM 100 C5' DC A 4 -1.768 4.002 -9.814 1.00 0.21 C ATOM 101 C4' DC A 4 -2.869 4.265 -8.796 1.00 0.18 C ATOM 102 O4' DC A 4 -2.715 3.411 -7.640 1.00 0.19 O ATOM 103 C3' DC A 4 -2.821 5.709 -8.327 1.00 0.16 C ATOM 104 O3' DC A 4 -3.920 6.463 -8.851 1.00 0.21 O ATOM 105 C2' DC A 4 -2.864 5.650 -6.826 1.00 0.18 C ATOM 106 C1' DC A 4 -2.824 4.187 -6.428 1.00 0.17 C ATOM 107 N1 DC A 4 -1.682 3.932 -5.525 1.00 0.16 N ATOM 108 C2 DC A 4 -1.953 3.472 -4.244 1.00 0.17 C ATOM 109 O2 DC A 4 -3.109 3.259 -3.887 1.00 0.22 O ATOM 110 N3 DC A 4 -0.908 3.269 -3.398 1.00 0.18 N ATOM 111 C4 DC A 4 0.351 3.506 -3.788 1.00 0.18 C ATOM 112 N4 DC A 4 1.347 3.321 -2.921 1.00 0.21 N ATOM 113 C5 DC A 4 0.635 3.975 -5.107 1.00 0.18 C ATOM 114 C6 DC A 4 -0.406 4.174 -5.937 1.00 0.17 C ATOM 0 H5' DC A 4 -1.786 2.953 -10.109 1.00 0.21 H new ATOM 0 H5'' DC A 4 -1.954 4.589 -10.713 1.00 0.21 H new ATOM 0 H4' DC A 4 -3.822 4.058 -9.283 1.00 0.18 H new ATOM 0 H3' DC A 4 -1.921 6.213 -8.680 1.00 0.16 H new ATOM 0 H2' DC A 4 -2.019 6.188 -6.396 1.00 0.18 H new ATOM 0 H2'' DC A 4 -3.769 6.126 -6.449 1.00 0.18 H new ATOM 0 H1' DC A 4 -3.728 3.907 -5.887 1.00 0.17 H new ATOM 0 H41 DC A 4 2.310 3.498 -3.206 1.00 0.21 H new ATOM 0 H42 DC A 4 1.145 3.003 -1.973 1.00 0.21 H new ATOM 0 H5 DC A 4 1.649 4.163 -5.427 1.00 0.18 H new ATOM 0 H6 DC A 4 -0.228 4.530 -6.941 1.00 0.17 H new ATOM 126 P DA A 5 -3.994 8.056 -8.630 1.00 0.23 P ATOM 127 OP1 DA A 5 -4.883 8.628 -9.666 1.00 0.32 O ATOM 128 OP2 DA A 5 -2.615 8.572 -8.474 1.00 0.25 O ATOM 129 O5' DA A 5 -4.738 8.171 -7.208 1.00 0.21 O ATOM 130 C5' DA A 5 -6.067 7.665 -7.048 1.00 0.23 C ATOM 131 C4' DA A 5 -6.798 8.332 -5.888 1.00 0.23 C ATOM 132 O4' DA A 5 -6.102 8.124 -4.640 1.00 0.21 O ATOM 133 C3' DA A 5 -6.920 9.828 -6.113 1.00 0.26 C ATOM 134 O3' DA A 5 -8.252 10.188 -6.501 1.00 0.32 O ATOM 135 C2' DA A 5 -6.545 10.463 -4.804 1.00 0.23 C ATOM 136 C1' DA A 5 -6.068 9.354 -3.888 1.00 0.20 C ATOM 137 N9 DA A 5 -4.707 9.634 -3.402 1.00 0.17 N ATOM 138 C8 DA A 5 -3.664 10.182 -4.061 1.00 0.18 C ATOM 139 N7 DA A 5 -2.561 10.346 -3.404 1.00 0.19 N ATOM 140 C5 DA A 5 -2.911 9.845 -2.143 1.00 0.16 C ATOM 141 C6 DA A 5 -2.203 9.712 -0.942 1.00 0.18 C ATOM 142 N6 DA A 5 -0.935 10.095 -0.795 1.00 0.21 N ATOM 143 N1 DA A 5 -2.855 9.175 0.105 1.00 0.20 N ATOM 144 C2 DA A 5 -4.127 8.789 -0.018 1.00 0.20 C ATOM 145 N3 DA A 5 -4.889 8.868 -1.104 1.00 0.19 N ATOM 146 C4 DA A 5 -4.216 9.409 -2.137 1.00 0.16 C ATOM 0 H5' DA A 5 -6.027 6.589 -6.880 1.00 0.23 H new ATOM 0 H5'' DA A 5 -6.628 7.823 -7.969 1.00 0.23 H new ATOM 0 H4' DA A 5 -7.788 7.878 -5.838 1.00 0.23 H new ATOM 0 H3' DA A 5 -6.272 10.165 -6.922 1.00 0.26 H new ATOM 0 H2' DA A 5 -5.761 11.207 -4.948 1.00 0.23 H new ATOM 0 H2'' DA A 5 -7.400 10.981 -4.369 1.00 0.23 H new ATOM 0 H1' DA A 5 -6.713 9.278 -3.013 1.00 0.20 H new ATOM 0 H8 DA A 5 -3.747 10.473 -5.098 1.00 0.18 H new ATOM 0 H61 DA A 5 -0.467 9.975 0.103 1.00 0.21 H new ATOM 0 H62 DA A 5 -0.433 10.508 -1.581 1.00 0.21 H new ATOM 0 H2 DA A 5 -4.588 8.366 0.862 1.00 0.20 H new ATOM 158 P DT A 6 -8.728 11.729 -6.474 1.00 0.38 P ATOM 159 OP1 DT A 6 -10.057 11.814 -7.118 1.00 0.48 O ATOM 160 OP2 DT A 6 -7.615 12.571 -6.967 1.00 0.40 O ATOM 161 O5' DT A 6 -8.914 12.008 -4.898 1.00 0.37 O ATOM 162 C5' DT A 6 -9.927 11.321 -4.155 1.00 0.41 C ATOM 163 C4' DT A 6 -9.989 11.802 -2.710 1.00 0.44 C ATOM 164 O4' DT A 6 -8.765 11.488 -2.013 1.00 0.42 O ATOM 165 C3' DT A 6 -10.198 13.311 -2.645 1.00 0.49 C ATOM 166 O3' DT A 6 -11.443 13.627 -2.012 1.00 0.60 O ATOM 167 C2' DT A 6 -9.039 13.849 -1.851 1.00 0.49 C ATOM 168 C1' DT A 6 -8.300 12.646 -1.297 1.00 0.45 C ATOM 169 N1 DT A 6 -6.836 12.797 -1.433 1.00 0.40 N ATOM 170 C2 DT A 6 -6.072 12.624 -0.295 1.00 0.42 C ATOM 171 O2 DT A 6 -6.573 12.381 0.801 1.00 0.53 O ATOM 172 N3 DT A 6 -4.708 12.752 -0.457 1.00 0.37 N ATOM 173 C4 DT A 6 -4.049 13.036 -1.638 1.00 0.31 C ATOM 174 O4 DT A 6 -2.825 13.118 -1.662 1.00 0.29 O ATOM 175 C5 DT A 6 -4.926 13.205 -2.775 1.00 0.29 C ATOM 176 C7 DT A 6 -4.332 13.553 -4.138 1.00 0.30 C ATOM 177 C6 DT A 6 -6.262 13.081 -2.643 1.00 0.33 C ATOM 0 H5' DT A 6 -9.729 10.249 -4.174 1.00 0.41 H new ATOM 0 H5'' DT A 6 -10.895 11.474 -4.632 1.00 0.41 H new ATOM 0 H4' DT A 6 -10.829 11.292 -2.238 1.00 0.44 H new ATOM 0 H3' DT A 6 -10.239 13.753 -3.641 1.00 0.49 H new ATOM 0 H2' DT A 6 -8.383 14.451 -2.481 1.00 0.49 H new ATOM 0 H2'' DT A 6 -9.388 14.495 -1.045 1.00 0.49 H new ATOM 0 HO3' DT A 6 -11.556 14.600 -1.979 1.00 0.60 H new ATOM 0 H1' DT A 6 -8.501 12.545 -0.230 1.00 0.45 H new ATOM 0 H3 DT A 6 -4.131 12.625 0.374 1.00 0.37 H new ATOM 0 H71 DT A 6 -4.962 13.140 -4.926 1.00 0.30 H new ATOM 0 H72 DT A 6 -4.279 14.636 -4.246 1.00 0.30 H new ATOM 0 H73 DT A 6 -3.330 13.131 -4.217 1.00 0.30 H new ATOM 0 H6 DT A 6 -6.893 13.208 -3.510 1.00 0.33 H new TER 191 DT A 6 ATOM 192 O5' DA B 11 1.769 13.114 6.473 1.00 0.44 O ATOM 193 C5' DA B 11 1.259 13.398 7.779 1.00 0.44 C ATOM 194 C4' DA B 11 0.161 12.416 8.179 1.00 0.35 C ATOM 195 O4' DA B 11 -0.962 12.512 7.275 1.00 0.34 O ATOM 196 C3' DA B 11 0.678 10.986 8.143 1.00 0.26 C ATOM 197 O3' DA B 11 0.463 10.340 9.405 1.00 0.22 O ATOM 198 C2' DA B 11 -0.088 10.300 7.041 1.00 0.24 C ATOM 199 C1' DA B 11 -1.064 11.317 6.476 1.00 0.26 C ATOM 200 N9 DA B 11 -0.770 11.620 5.061 1.00 0.24 N ATOM 201 C8 DA B 11 0.419 11.860 4.453 1.00 0.25 C ATOM 202 N7 DA B 11 0.398 12.135 3.192 1.00 0.24 N ATOM 203 C5 DA B 11 -0.970 12.075 2.913 1.00 0.22 C ATOM 204 C6 DA B 11 -1.705 12.270 1.741 1.00 0.24 C ATOM 205 N6 DA B 11 -1.143 12.583 0.575 1.00 0.26 N ATOM 206 N1 DA B 11 -3.041 12.134 1.818 1.00 0.30 N ATOM 207 C2 DA B 11 -3.622 11.824 2.980 1.00 0.34 C ATOM 208 N3 DA B 11 -3.023 11.619 4.147 1.00 0.30 N ATOM 209 C4 DA B 11 -1.687 11.761 4.044 1.00 0.24 C ATOM 0 H5' DA B 11 0.866 14.414 7.804 1.00 0.44 H new ATOM 0 H5'' DA B 11 2.071 13.353 8.505 1.00 0.44 H new ATOM 0 H4' DA B 11 -0.152 12.672 9.191 1.00 0.35 H new ATOM 0 H3' DA B 11 1.751 10.949 7.957 1.00 0.26 H new ATOM 0 H2' DA B 11 0.589 9.944 6.265 1.00 0.24 H new ATOM 0 H2'' DA B 11 -0.619 9.429 7.425 1.00 0.24 H new ATOM 0 HO5' DA B 11 1.059 13.243 5.810 1.00 0.44 H new ATOM 0 H1' DA B 11 -2.076 10.913 6.511 1.00 0.26 H new ATOM 0 H8 DA B 11 1.348 11.822 5.003 1.00 0.25 H new ATOM 0 H61 DA B 11 -1.725 12.715 -0.252 1.00 0.26 H new ATOM 0 H62 DA B 11 -0.131 12.691 0.509 1.00 0.26 H new ATOM 0 H2 DA B 11 -4.698 11.730 2.969 1.00 0.34 H new ATOM 222 P DT B 12 0.981 8.839 9.668 1.00 0.18 P ATOM 223 OP1 DT B 12 0.870 8.559 11.118 1.00 0.22 O ATOM 224 OP2 DT B 12 2.280 8.664 8.982 1.00 0.25 O ATOM 225 O5' DT B 12 -0.123 7.965 8.902 1.00 0.20 O ATOM 226 C5' DT B 12 -1.475 7.951 9.364 1.00 0.19 C ATOM 227 C4' DT B 12 -2.392 7.280 8.356 1.00 0.18 C ATOM 228 O4' DT B 12 -2.482 8.054 7.139 1.00 0.20 O ATOM 229 C3' DT B 12 -1.858 5.903 7.990 1.00 0.15 C ATOM 230 O3' DT B 12 -2.671 4.866 8.546 1.00 0.18 O ATOM 231 C2' DT B 12 -1.865 5.853 6.486 1.00 0.16 C ATOM 232 C1' DT B 12 -2.472 7.158 6.010 1.00 0.18 C ATOM 233 N1 DT B 12 -1.702 7.707 4.875 1.00 0.18 N ATOM 234 C2 DT B 12 -2.390 7.963 3.704 1.00 0.21 C ATOM 235 O2 DT B 12 -3.603 7.802 3.609 1.00 0.25 O ATOM 236 N3 DT B 12 -1.633 8.419 2.643 1.00 0.23 N ATOM 237 C4 DT B 12 -0.271 8.641 2.649 1.00 0.23 C ATOM 238 O4 DT B 12 0.299 9.042 1.635 1.00 0.28 O ATOM 239 C5 DT B 12 0.365 8.353 3.917 1.00 0.21 C ATOM 240 C7 DT B 12 1.870 8.559 4.069 1.00 0.24 C ATOM 241 C6 DT B 12 -0.353 7.906 4.968 1.00 0.19 C ATOM 0 H5' DT B 12 -1.812 8.972 9.543 1.00 0.19 H new ATOM 0 H5'' DT B 12 -1.531 7.425 10.317 1.00 0.19 H new ATOM 0 H4' DT B 12 -3.376 7.200 8.818 1.00 0.18 H new ATOM 0 H3' DT B 12 -0.857 5.744 8.391 1.00 0.15 H new ATOM 0 H2' DT B 12 -0.854 5.732 6.098 1.00 0.16 H new ATOM 0 H2'' DT B 12 -2.447 5.003 6.130 1.00 0.16 H new ATOM 0 H1' DT B 12 -3.488 7.011 5.644 1.00 0.18 H new ATOM 0 H3 DT B 12 -2.128 8.610 1.772 1.00 0.23 H new ATOM 0 H71 DT B 12 2.358 8.396 3.108 1.00 0.24 H new ATOM 0 H72 DT B 12 2.066 9.577 4.407 1.00 0.24 H new ATOM 0 H73 DT B 12 2.262 7.852 4.800 1.00 0.24 H new ATOM 0 H6 DT B 12 0.149 7.701 5.902 1.00 0.19 H new ATOM 254 P DG B 13 -2.361 3.323 8.213 1.00 0.17 P ATOM 255 OP1 DG B 13 -3.006 2.486 9.249 1.00 0.23 O ATOM 256 OP2 DG B 13 -0.911 3.184 7.943 1.00 0.19 O ATOM 257 O5' DG B 13 -3.147 3.113 6.829 1.00 0.17 O ATOM 258 C5' DG B 13 -4.572 3.267 6.769 1.00 0.18 C ATOM 259 C4' DG B 13 -5.196 2.426 5.669 1.00 0.16 C ATOM 260 O4' DG B 13 -4.688 2.817 4.375 1.00 0.16 O ATOM 261 C3' DG B 13 -4.881 0.951 5.875 1.00 0.18 C ATOM 262 O3' DG B 13 -6.065 0.224 6.232 1.00 0.23 O ATOM 263 C2' DG B 13 -4.307 0.471 4.566 1.00 0.18 C ATOM 264 C1' DG B 13 -4.342 1.646 3.609 1.00 0.15 C ATOM 265 N9 DG B 13 -3.041 1.816 2.934 1.00 0.14 N ATOM 266 C8 DG B 13 -1.790 1.663 3.423 1.00 0.13 C ATOM 267 N7 DG B 13 -0.797 1.864 2.612 1.00 0.14 N ATOM 268 C5 DG B 13 -1.471 2.190 1.424 1.00 0.13 C ATOM 269 C6 DG B 13 -0.959 2.519 0.137 1.00 0.14 C ATOM 270 O6 DG B 13 0.216 2.577 -0.230 1.00 0.18 O ATOM 271 N1 DG B 13 -1.981 2.775 -0.767 1.00 0.15 N ATOM 272 C2 DG B 13 -3.330 2.720 -0.480 1.00 0.16 C ATOM 273 N2 DG B 13 -4.162 2.959 -1.492 1.00 0.20 N ATOM 274 N3 DG B 13 -3.817 2.416 0.722 1.00 0.15 N ATOM 275 C4 DG B 13 -2.844 2.162 1.621 1.00 0.13 C ATOM 0 H5' DG B 13 -4.815 4.317 6.603 1.00 0.18 H new ATOM 0 H5'' DG B 13 -5.006 2.987 7.729 1.00 0.18 H new ATOM 0 H4' DG B 13 -6.273 2.587 5.710 1.00 0.16 H new ATOM 0 H3' DG B 13 -4.176 0.795 6.692 1.00 0.18 H new ATOM 0 H2' DG B 13 -3.286 0.114 4.701 1.00 0.18 H new ATOM 0 H2'' DG B 13 -4.888 -0.364 4.173 1.00 0.18 H new ATOM 0 H1' DG B 13 -5.081 1.477 2.825 1.00 0.15 H new ATOM 0 H8 DG B 13 -1.623 1.383 4.453 1.00 0.13 H new ATOM 0 H1 DG B 13 -1.714 3.024 -1.719 1.00 0.15 H new ATOM 0 H21 DG B 13 -5.170 2.932 -1.340 1.00 0.20 H new ATOM 0 H22 DG B 13 -3.791 3.169 -2.419 1.00 0.20 H new ATOM 287 P DC B 14 -6.144 -1.379 6.079 1.00 0.25 P ATOM 288 OP1 DC B 14 -7.232 -1.876 6.946 1.00 0.33 O ATOM 289 OP2 DC B 14 -4.778 -1.933 6.215 1.00 0.28 O ATOM 290 O5' DC B 14 -6.604 -1.542 4.547 1.00 0.22 O ATOM 291 C5' DC B 14 -7.816 -0.933 4.091 1.00 0.22 C ATOM 292 C4' DC B 14 -7.963 -1.051 2.580 1.00 0.18 C ATOM 293 O4' DC B 14 -6.910 -0.329 1.904 1.00 0.19 O ATOM 294 C3' DC B 14 -7.889 -2.507 2.153 1.00 0.16 C ATOM 295 O3' DC B 14 -9.171 -2.992 1.738 1.00 0.21 O ATOM 296 C2' DC B 14 -6.896 -2.552 1.023 1.00 0.18 C ATOM 297 C1' DC B 14 -6.318 -1.155 0.878 1.00 0.17 C ATOM 298 N1 DC B 14 -4.846 -1.192 1.008 1.00 0.16 N ATOM 299 C2 DC B 14 -4.086 -0.781 -0.079 1.00 0.17 C ATOM 300 O2 DC B 14 -4.628 -0.374 -1.104 1.00 0.21 O ATOM 301 N3 DC B 14 -2.731 -0.847 0.021 1.00 0.18 N ATOM 302 C4 DC B 14 -2.143 -1.295 1.136 1.00 0.18 C ATOM 303 N4 DC B 14 -0.813 -1.370 1.186 1.00 0.21 N ATOM 304 C5 DC B 14 -2.921 -1.714 2.260 1.00 0.18 C ATOM 305 C6 DC B 14 -4.261 -1.647 2.152 1.00 0.17 C ATOM 0 H5' DC B 14 -7.827 0.118 4.378 1.00 0.22 H new ATOM 0 H5'' DC B 14 -8.668 -1.406 4.579 1.00 0.22 H new ATOM 0 H4' DC B 14 -8.931 -0.629 2.311 1.00 0.18 H new ATOM 0 H3' DC B 14 -7.580 -3.148 2.979 1.00 0.16 H new ATOM 0 H2' DC B 14 -6.107 -3.275 1.232 1.00 0.18 H new ATOM 0 H2'' DC B 14 -7.380 -2.866 0.098 1.00 0.18 H new ATOM 0 H1' DC B 14 -6.544 -0.745 -0.106 1.00 0.17 H new ATOM 0 H41 DC B 14 -0.353 -1.710 2.030 1.00 0.21 H new ATOM 0 H42 DC B 14 -0.256 -1.087 0.380 1.00 0.21 H new ATOM 0 H5 DC B 14 -2.450 -2.072 3.164 1.00 0.18 H new ATOM 0 H6 DC B 14 -4.880 -1.957 2.981 1.00 0.17 H new ATOM 317 P DA B 15 -9.380 -4.552 1.398 1.00 0.23 P ATOM 318 OP1 DA B 15 -10.822 -4.863 1.516 1.00 0.32 O ATOM 319 OP2 DA B 15 -8.390 -5.336 2.172 1.00 0.25 O ATOM 320 O5' DA B 15 -8.975 -4.621 -0.157 1.00 0.22 O ATOM 321 C5' DA B 15 -9.716 -3.878 -1.130 1.00 0.23 C ATOM 322 C4' DA B 15 -9.581 -4.473 -2.529 1.00 0.23 C ATOM 323 O4' DA B 15 -8.201 -4.497 -2.956 1.00 0.20 O ATOM 324 C3' DA B 15 -10.105 -5.899 -2.565 1.00 0.26 C ATOM 325 O3' DA B 15 -11.383 -5.964 -3.206 1.00 0.33 O ATOM 326 C2' DA B 15 -9.073 -6.688 -3.325 1.00 0.23 C ATOM 327 C1' DA B 15 -7.902 -5.761 -3.583 1.00 0.20 C ATOM 328 N9 DA B 15 -6.659 -6.336 -3.043 1.00 0.18 N ATOM 329 C8 DA B 15 -6.459 -7.028 -1.898 1.00 0.19 C ATOM 330 N7 DA B 15 -5.263 -7.449 -1.654 1.00 0.19 N ATOM 331 C5 DA B 15 -4.569 -6.981 -2.776 1.00 0.17 C ATOM 332 C6 DA B 15 -3.229 -7.077 -3.170 1.00 0.19 C ATOM 333 N6 DA B 15 -2.301 -7.708 -2.452 1.00 0.22 N ATOM 334 N1 DA B 15 -2.884 -6.501 -4.335 1.00 0.21 N ATOM 335 C2 DA B 15 -3.800 -5.866 -5.072 1.00 0.21 C ATOM 336 N3 DA B 15 -5.091 -5.716 -4.794 1.00 0.20 N ATOM 337 C4 DA B 15 -5.412 -6.302 -3.624 1.00 0.17 C ATOM 0 H5' DA B 15 -9.367 -2.845 -1.140 1.00 0.23 H new ATOM 0 H5'' DA B 15 -10.768 -3.856 -0.845 1.00 0.23 H new ATOM 0 H4' DA B 15 -10.165 -3.841 -3.198 1.00 0.23 H new ATOM 0 H3' DA B 15 -10.254 -6.297 -1.561 1.00 0.26 H new ATOM 0 H2' DA B 15 -8.755 -7.559 -2.752 1.00 0.23 H new ATOM 0 H2'' DA B 15 -9.486 -7.057 -4.264 1.00 0.23 H new ATOM 0 H1' DA B 15 -7.753 -5.622 -4.654 1.00 0.20 H new ATOM 0 H8 DA B 15 -7.271 -7.221 -1.212 1.00 0.19 H new ATOM 0 H61 DA B 15 -1.338 -7.748 -2.786 1.00 0.22 H new ATOM 0 H62 DA B 15 -2.554 -8.151 -1.569 1.00 0.22 H new ATOM 0 H2 DA B 15 -3.453 -5.426 -5.995 1.00 0.21 H new ATOM 349 P DT B 16 -11.999 -7.381 -3.670 1.00 0.39 P ATOM 350 OP1 DT B 16 -13.397 -7.158 -4.100 1.00 0.49 O ATOM 351 OP2 DT B 16 -11.700 -8.385 -2.624 1.00 0.42 O ATOM 352 O5' DT B 16 -11.122 -7.731 -4.974 1.00 0.36 O ATOM 353 C5' DT B 16 -11.212 -6.917 -6.149 1.00 0.41 C ATOM 354 C4' DT B 16 -10.372 -7.480 -7.290 1.00 0.44 C ATOM 355 O4' DT B 16 -8.969 -7.461 -6.951 1.00 0.42 O ATOM 356 C3' DT B 16 -10.766 -8.920 -7.598 1.00 0.49 C ATOM 357 O3' DT B 16 -11.286 -9.033 -8.927 1.00 0.60 O ATOM 358 C2' DT B 16 -9.506 -9.729 -7.444 1.00 0.50 C ATOM 359 C1' DT B 16 -8.374 -8.736 -7.256 1.00 0.46 C ATOM 360 N1 DT B 16 -7.454 -9.158 -6.179 1.00 0.40 N ATOM 361 C2 DT B 16 -6.108 -9.220 -6.485 1.00 0.43 C ATOM 362 O2 DT B 16 -5.677 -8.964 -7.607 1.00 0.53 O ATOM 363 N3 DT B 16 -5.271 -9.598 -5.456 1.00 0.38 N ATOM 364 C4 DT B 16 -5.653 -9.918 -4.168 1.00 0.31 C ATOM 365 O4 DT B 16 -4.815 -10.234 -3.330 1.00 0.29 O ATOM 366 C5 DT B 16 -7.078 -9.832 -3.938 1.00 0.30 C ATOM 367 C7 DT B 16 -7.641 -10.188 -2.564 1.00 0.30 C ATOM 368 C6 DT B 16 -7.918 -9.461 -4.926 1.00 0.34 C ATOM 0 H5' DT B 16 -10.880 -5.905 -5.917 1.00 0.41 H new ATOM 0 H5'' DT B 16 -12.253 -6.846 -6.464 1.00 0.41 H new ATOM 0 H4' DT B 16 -10.553 -6.852 -8.162 1.00 0.44 H new ATOM 0 H3' DT B 16 -11.551 -9.272 -6.929 1.00 0.49 H new ATOM 0 H2' DT B 16 -9.579 -10.400 -6.588 1.00 0.50 H new ATOM 0 H2'' DT B 16 -9.335 -10.350 -8.323 1.00 0.50 H new ATOM 0 HO3' DT B 16 -11.531 -9.965 -9.104 1.00 0.60 H new ATOM 0 H1' DT B 16 -7.776 -8.676 -8.165 1.00 0.46 H new ATOM 0 H3 DT B 16 -4.274 -9.646 -5.667 1.00 0.38 H new ATOM 0 H71 DT B 16 -8.544 -9.606 -2.379 1.00 0.30 H new ATOM 0 H72 DT B 16 -7.882 -11.251 -2.534 1.00 0.30 H new ATOM 0 H73 DT B 16 -6.900 -9.962 -1.797 1.00 0.30 H new ATOM 0 H6 DT B 16 -8.978 -9.402 -4.725 1.00 0.34 H new TER 382 DT B 16 HETATM 383 C1 XR2 A 21 1.423 -3.291 -3.475 1.00 0.13 C HETATM 384 C2 XR2 A 21 1.496 -2.932 -4.813 1.00 0.14 C HETATM 385 C3 XR2 A 21 0.344 -2.816 -5.575 1.00 0.15 C HETATM 386 C4 XR2 A 21 -0.891 -3.079 -4.986 1.00 0.14 C HETATM 387 C12 XR2 A 21 -0.966 -3.453 -3.642 1.00 0.13 C HETATM 388 C11 XR2 A 21 0.199 -3.558 -2.886 1.00 0.13 C HETATM 389 N5 XR2 A 21 -2.192 -3.694 -3.149 1.00 0.14 N HETATM 390 N10 XR2 A 21 0.096 -3.928 -1.569 1.00 0.14 N HETATM 391 C13 XR2 A 21 -2.259 -4.056 -1.857 1.00 0.13 C HETATM 392 C14 XR2 A 21 -1.145 -4.185 -1.035 1.00 0.14 C HETATM 393 C6 XR2 A 21 -3.531 -4.312 -1.342 1.00 0.15 C HETATM 394 C7 XR2 A 21 -3.692 -4.698 -0.009 1.00 0.16 C HETATM 395 C8 XR2 A 21 -2.571 -4.824 0.809 1.00 0.18 C HETATM 396 C9 XR2 A 21 -1.323 -4.579 0.325 1.00 0.17 C HETATM 397 C9A XR2 A 21 -0.115 -4.739 1.251 1.00 0.21 C HETATM 398 C XR2 A 21 2.711 -3.300 -2.680 1.00 0.14 C HETATM 399 O XR2 A 21 2.704 -3.791 -1.551 1.00 0.17 O HETATM 400 N XR2 A 21 3.508 -2.292 -2.942 1.00 0.14 N HETATM 401 CA XR2 A 21 4.668 -1.948 -2.069 1.00 0.16 C HETATM 402 CB XR2 A 21 4.068 -1.188 -0.873 1.00 0.19 C HETATM 403 NG XR2 A 21 2.999 -0.299 -1.440 1.00 0.16 N HETATM 404 CD XR2 A 21 2.957 0.933 -0.592 1.00 0.20 C HETATM 405 N' XR2 A 21 1.788 3.703 3.105 1.00 0.14 N HETATM 406 C' XR2 A 21 1.589 4.824 2.456 1.00 0.14 C HETATM 407 O' XR2 A 21 2.441 5.223 1.660 1.00 0.17 O HETATM 408 C1' XR2 A 21 0.134 5.122 2.170 1.00 0.13 C HETATM 409 C2' XR2 A 21 -0.786 4.854 3.175 1.00 0.14 C HETATM 410 C3' XR2 A 21 -2.146 5.020 2.952 1.00 0.15 C HETATM 411 C4' XR2 A 21 -2.578 5.474 1.705 1.00 0.14 C HETATM 412 CCX XR2 A 21 -1.651 5.757 0.696 1.00 0.12 C HETATM 413 N5' XR2 A 21 -2.145 6.196 -0.473 1.00 0.13 N HETATM 414 CDX XR2 A 21 -1.251 6.469 -1.439 1.00 0.13 C HETATM 415 CEX XR2 A 21 0.122 6.319 -1.281 1.00 0.13 C HETATM 416 NAX XR2 A 21 0.597 5.866 -0.073 1.00 0.13 N HETATM 417 CBX XR2 A 21 -0.290 5.579 0.934 1.00 0.12 C HETATM 418 C9' XR2 A 21 0.990 6.641 -2.368 1.00 0.16 C HETATM 419 C8' XR2 A 21 0.474 7.089 -3.545 1.00 0.16 C HETATM 420 C7' XR2 A 21 -0.901 7.243 -3.708 1.00 0.14 C HETATM 421 C6' XR2 A 21 -1.760 6.930 -2.654 1.00 0.14 C HETATM 422 C9X XR2 A 21 2.506 6.496 -2.221 1.00 0.20 C HETATM 423 CA' XR2 A 21 3.138 3.077 3.219 1.00 0.16 C HETATM 424 CB' XR2 A 21 3.372 2.363 1.876 1.00 0.19 C HETATM 425 NG' XR2 A 21 2.059 1.743 1.500 1.00 0.16 N HETATM 426 CD' XR2 A 21 2.367 0.483 0.754 1.00 0.20 C HETATM 0 HG2' XR2 A 21 1.503 1.543 2.332 1.00 0.16 H new HETATM 0 HG1' XR2 A 21 1.512 2.380 0.921 1.00 0.16 H new HETATM 0 HD2' XR2 A 21 1.468 -0.115 0.607 1.00 0.20 H new HETATM 0 HD1' XR2 A 21 3.075 -0.136 1.305 1.00 0.20 H new HETATM 0 HB2' XR2 A 21 3.703 3.067 1.113 1.00 0.19 H new HETATM 0 HB1' XR2 A 21 4.149 1.604 1.968 1.00 0.19 H new HETATM 0 HA2' XR2 A 21 3.905 3.829 3.403 1.00 0.16 H new HETATM 0 HA1' XR2 A 21 3.176 2.373 4.050 1.00 0.16 H new HETATM 0 H93' XR2 A 21 2.856 7.138 -1.413 1.00 0.20 H new HETATM 0 H92' XR2 A 21 2.752 5.459 -1.993 1.00 0.20 H new HETATM 0 H91' XR2 A 21 2.991 6.788 -3.152 1.00 0.20 H new HETATM 0 H10' XR2 A 21 1.599 5.744 0.073 1.00 0.13 H new HETATM 0 HN' XR2 A 21 0.993 3.242 3.548 1.00 0.14 H new HETATM 0 HN XR2 A 21 3.329 -1.724 -3.770 1.00 0.14 H new HETATM 0 HG2 XR2 A 21 3.205 -0.062 -2.411 1.00 0.16 H new HETATM 0 HG1 XR2 A 21 2.095 -0.772 -1.433 1.00 0.16 H new HETATM 0 HD2 XR2 A 21 3.954 1.355 -0.463 1.00 0.20 H new HETATM 0 HD1 XR2 A 21 2.341 1.706 -1.052 1.00 0.20 H new HETATM 0 HB2 XR2 A 21 3.652 -1.880 -0.140 1.00 0.19 H new HETATM 0 HB1 XR2 A 21 4.831 -0.602 -0.361 1.00 0.19 H new HETATM 0 HA2 XR2 A 21 5.193 -2.845 -1.741 1.00 0.16 H new HETATM 0 HA1 XR2 A 21 5.392 -1.332 -2.602 1.00 0.16 H new HETATM 0 H93 XR2 A 21 0.555 -5.498 0.848 1.00 0.21 H new HETATM 0 H92 XR2 A 21 0.415 -3.790 1.324 1.00 0.21 H new HETATM 0 H91 XR2 A 21 -0.454 -5.043 2.242 1.00 0.21 H new HETATM 0 H8' XR2 A 21 1.144 7.330 -4.370 1.00 0.16 H new HETATM 0 H8 XR2 A 21 -2.695 -5.123 1.850 1.00 0.18 H new HETATM 0 H7' XR2 A 21 -1.303 7.606 -4.654 1.00 0.14 H new HETATM 0 H7 XR2 A 21 -4.687 -4.899 0.388 1.00 0.16 H new HETATM 0 H6' XR2 A 21 -2.836 7.046 -2.780 1.00 0.14 H new HETATM 0 H6 XR2 A 21 -4.405 -4.210 -1.985 1.00 0.15 H new HETATM 0 H4' XR2 A 21 -3.643 5.609 1.516 1.00 0.14 H new HETATM 0 H4 XR2 A 21 -1.803 -2.993 -5.577 1.00 0.14 H new HETATM 0 H3' XR2 A 21 -2.866 4.799 3.740 1.00 0.15 H new HETATM 0 H3 XR2 A 21 0.404 -2.522 -6.623 1.00 0.15 H new HETATM 0 H2' XR2 A 21 -0.437 4.510 4.149 1.00 0.14 H new HETATM 0 H2 XR2 A 21 2.467 -2.740 -5.269 1.00 0.14 H new HETATM 0 H10 XR2 A 21 0.932 -4.012 -0.991 1.00 0.14 H new