USER MOD reduce.3.24.130724 H: found=0, std=0, add=154, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 156 hydrogens (44 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 NoAdj-H: A 6 2AUH2'' : A 6 2AU N2' : A 7 NIX C1L :(H bumps) USER MOD NoAdj-H: A 6 2AU HA1 : A 6 2AU N2' : A 7 NIX C1L :(H bumps) USER MOD NoAdj-H: B 6 2AUH2'' : B 6 2AU N2' : B 7 NIX C1L :(H bumps) USER MOD NoAdj-H: B 6 2AU HA1 : B 6 2AU N2' : B 7 NIX C1L :(H bumps) USER MOD Single : A 1 DA O5' : rot 180:sc= 0 USER MOD Single : A 6 2AU O3' : rot 180:sc= 1.1 USER MOD Single : B 1 DA O5' : rot 180:sc= 0 USER MOD Single : B 6 2AU O3' : rot 177:sc= 0.975 USER MOD ----------------------------------------------------------------- ATOM 1 O5' DA A 1 -8.823 -13.037 2.917 1.00 1.50 O ATOM 2 C5' DA A 1 -7.470 -13.497 2.852 1.00 0.92 C ATOM 3 C4' DA A 1 -6.537 -12.527 3.538 1.00 0.71 C ATOM 4 O4' DA A 1 -5.169 -12.899 3.243 1.00 0.79 O ATOM 5 C3' DA A 1 -6.670 -11.075 3.084 1.00 0.74 C ATOM 6 O3' DA A 1 -7.587 -10.371 3.929 1.00 0.77 O ATOM 7 C2' DA A 1 -5.260 -10.540 3.248 1.00 1.18 C ATOM 8 C1' DA A 1 -4.407 -11.749 2.898 1.00 0.91 C ATOM 9 N9 DA A 1 -4.055 -11.854 1.481 1.00 0.83 N ATOM 10 C8 DA A 1 -4.902 -12.009 0.411 1.00 0.95 C ATOM 11 N7 DA A 1 -4.287 -12.077 -0.744 1.00 1.00 N ATOM 12 C5 DA A 1 -2.944 -11.960 -0.414 1.00 0.89 C ATOM 13 C6 DA A 1 -1.774 -11.960 -1.194 1.00 1.00 C ATOM 14 N6 DA A 1 -1.768 -12.089 -2.522 1.00 1.20 N ATOM 15 N1 DA A 1 -0.593 -11.821 -0.555 1.00 1.01 N ATOM 16 C2 DA A 1 -0.597 -11.694 0.779 1.00 0.93 C ATOM 17 N3 DA A 1 -1.628 -11.681 1.620 1.00 0.84 N ATOM 18 C4 DA A 1 -2.786 -11.820 0.953 1.00 0.80 C ATOM 0 H5' DA A 1 -7.173 -13.619 1.810 1.00 0.92 H new ATOM 0 H5'' DA A 1 -7.392 -14.477 3.322 1.00 0.92 H new ATOM 0 H4' DA A 1 -6.802 -12.584 4.594 1.00 0.71 H new ATOM 0 H3' DA A 1 -7.053 -10.966 2.069 1.00 0.74 H new ATOM 0 H2' DA A 1 -5.065 -9.699 2.582 1.00 1.18 H new ATOM 0 H2'' DA A 1 -5.073 -10.192 4.264 1.00 1.18 H new ATOM 0 HO5' DA A 1 -9.409 -13.680 2.465 1.00 1.50 H new ATOM 0 H1' DA A 1 -3.467 -11.655 3.442 1.00 0.91 H new ATOM 0 H8 DA A 1 -5.976 -12.069 0.512 1.00 0.95 H new ATOM 0 H61 DA A 1 -0.884 -12.081 -3.031 1.00 1.20 H new ATOM 0 H62 DA A 1 -2.647 -12.195 -3.028 1.00 1.20 H new ATOM 0 H2 DA A 1 0.375 -11.587 1.237 1.00 0.93 H new ATOM 31 P DC A 2 -8.061 -8.887 3.529 1.00 0.81 P ATOM 32 OP1 DC A 2 -9.052 -8.446 4.540 1.00 1.51 O ATOM 33 OP2 DC A 2 -8.434 -8.888 2.093 1.00 1.64 O ATOM 34 O5' DC A 2 -6.741 -8.007 3.686 1.00 0.72 O ATOM 35 C5' DC A 2 -6.697 -6.886 4.573 1.00 0.56 C ATOM 36 C4' DC A 2 -5.278 -6.642 5.032 1.00 0.41 C ATOM 37 O4' DC A 2 -4.413 -6.581 3.875 1.00 0.31 O ATOM 38 C3' DC A 2 -5.056 -5.330 5.781 1.00 0.37 C ATOM 39 O3' DC A 2 -4.010 -5.482 6.749 1.00 0.42 O ATOM 40 C2' DC A 2 -4.646 -4.365 4.683 1.00 0.33 C ATOM 41 C1' DC A 2 -3.967 -5.251 3.645 1.00 0.29 C ATOM 42 N1 DC A 2 -4.278 -4.914 2.244 1.00 0.28 N ATOM 43 C2 DC A 2 -3.255 -4.975 1.292 1.00 0.24 C ATOM 44 O2 DC A 2 -2.112 -5.287 1.656 1.00 0.24 O ATOM 45 N3 DC A 2 -3.536 -4.693 -0.001 1.00 0.25 N ATOM 46 C4 DC A 2 -4.777 -4.352 -0.353 1.00 0.30 C ATOM 47 N4 DC A 2 -5.008 -4.085 -1.639 1.00 0.33 N ATOM 48 C5 DC A 2 -5.836 -4.271 0.596 1.00 0.36 C ATOM 49 C6 DC A 2 -5.545 -4.559 1.871 1.00 0.33 C ATOM 0 H5' DC A 2 -7.340 -7.068 5.434 1.00 0.56 H new ATOM 0 H5'' DC A 2 -7.082 -5.999 4.070 1.00 0.56 H new ATOM 0 H4' DC A 2 -5.061 -7.464 5.714 1.00 0.41 H new ATOM 0 H3' DC A 2 -5.933 -4.992 6.333 1.00 0.37 H new ATOM 0 H2' DC A 2 -5.509 -3.849 4.263 1.00 0.33 H new ATOM 0 H2'' DC A 2 -3.968 -3.599 5.058 1.00 0.33 H new ATOM 0 H1' DC A 2 -2.893 -5.112 3.764 1.00 0.29 H new ATOM 0 H41 DC A 2 -5.945 -3.821 -1.945 1.00 0.33 H new ATOM 0 H42 DC A 2 -4.248 -4.145 -2.317 1.00 0.33 H new ATOM 0 H5 DC A 2 -6.835 -3.988 0.299 1.00 0.36 H new ATOM 0 H6 DC A 2 -6.324 -4.510 2.617 1.00 0.33 H new ATOM 61 P DG A 3 -3.704 -4.296 7.793 1.00 0.64 P ATOM 62 OP1 DG A 3 -3.528 -4.897 9.141 1.00 1.32 O ATOM 63 OP2 DG A 3 -4.725 -3.236 7.592 1.00 1.11 O ATOM 64 O5' DG A 3 -2.297 -3.723 7.312 1.00 0.42 O ATOM 65 C5' DG A 3 -1.095 -4.468 7.511 1.00 0.29 C ATOM 66 C4' DG A 3 0.080 -3.744 6.896 1.00 0.26 C ATOM 67 O4' DG A 3 -0.189 -3.499 5.492 1.00 0.26 O ATOM 68 C3' DG A 3 0.374 -2.372 7.504 1.00 0.27 C ATOM 69 O3' DG A 3 1.784 -2.126 7.510 1.00 0.31 O ATOM 70 C2' DG A 3 -0.334 -1.423 6.558 1.00 0.29 C ATOM 71 C1' DG A 3 -0.100 -2.109 5.226 1.00 0.27 C ATOM 72 N9 DG A 3 -1.066 -1.792 4.178 1.00 0.25 N ATOM 73 C8 DG A 3 -2.393 -1.474 4.335 1.00 0.25 C ATOM 74 N7 DG A 3 -3.012 -1.273 3.203 1.00 0.25 N ATOM 75 C5 DG A 3 -2.029 -1.459 2.239 1.00 0.25 C ATOM 76 C6 DG A 3 -2.098 -1.372 0.823 1.00 0.25 C ATOM 77 O6 DG A 3 -3.076 -1.110 0.111 1.00 0.26 O ATOM 78 N1 DG A 3 -0.864 -1.630 0.234 1.00 0.25 N ATOM 79 C2 DG A 3 0.288 -1.930 0.918 1.00 0.26 C ATOM 80 N2 DG A 3 1.380 -2.142 0.176 1.00 0.28 N ATOM 81 N3 DG A 3 0.366 -2.016 2.233 1.00 0.26 N ATOM 82 C4 DG A 3 -0.821 -1.771 2.826 1.00 0.25 C ATOM 0 H5' DG A 3 -1.195 -5.458 7.065 1.00 0.29 H new ATOM 0 H5'' DG A 3 -0.923 -4.615 8.577 1.00 0.29 H new ATOM 0 H4' DG A 3 0.935 -4.395 7.077 1.00 0.26 H new ATOM 0 H3' DG A 3 0.043 -2.271 8.538 1.00 0.27 H new ATOM 0 H2' DG A 3 -1.394 -1.325 6.790 1.00 0.29 H new ATOM 0 H2'' DG A 3 0.092 -0.420 6.585 1.00 0.29 H new ATOM 0 H1' DG A 3 0.863 -1.769 4.845 1.00 0.27 H new ATOM 0 H8 DG A 3 -2.876 -1.398 5.298 1.00 0.25 H new ATOM 0 H1 DG A 3 -0.811 -1.593 -0.784 1.00 0.25 H new ATOM 0 H21 DG A 3 2.267 -2.369 0.627 1.00 0.28 H new ATOM 0 H22 DG A 3 1.326 -2.077 -0.841 1.00 0.28 H new ATOM 94 P DC A 4 2.418 -1.141 8.611 1.00 0.38 P ATOM 95 OP1 DC A 4 2.493 -1.873 9.900 1.00 0.40 O ATOM 96 OP2 DC A 4 1.679 0.145 8.539 1.00 0.44 O ATOM 97 O5' DC A 4 3.905 -0.886 8.095 1.00 0.45 O ATOM 98 C5' DC A 4 4.393 -1.511 6.905 1.00 0.44 C ATOM 99 C4' DC A 4 4.635 -0.476 5.831 1.00 0.45 C ATOM 100 O4' DC A 4 3.459 -0.374 5.005 1.00 0.33 O ATOM 101 C3' DC A 4 4.892 0.941 6.340 1.00 0.54 C ATOM 102 O3' DC A 4 6.302 1.181 6.408 1.00 0.79 O ATOM 103 C2' DC A 4 4.238 1.837 5.295 1.00 0.39 C ATOM 104 C1' DC A 4 3.433 0.902 4.397 1.00 0.33 C ATOM 105 N1 DC A 4 2.021 1.278 4.212 1.00 0.26 N ATOM 106 C2 DC A 4 1.509 1.343 2.914 1.00 0.24 C ATOM 107 O2 DC A 4 2.260 1.095 1.962 1.00 0.26 O ATOM 108 N3 DC A 4 0.211 1.673 2.729 1.00 0.23 N ATOM 109 C4 DC A 4 -0.567 1.931 3.782 1.00 0.23 C ATOM 110 N4 DC A 4 -1.842 2.245 3.552 1.00 0.28 N ATOM 111 C5 DC A 4 -0.071 1.878 5.118 1.00 0.23 C ATOM 112 C6 DC A 4 1.218 1.550 5.284 1.00 0.25 C ATOM 0 H5' DC A 4 3.673 -2.249 6.552 1.00 0.44 H new ATOM 0 H5'' DC A 4 5.318 -2.045 7.120 1.00 0.44 H new ATOM 0 H4' DC A 4 5.528 -0.822 5.311 1.00 0.45 H new ATOM 0 H3' DC A 4 4.494 1.118 7.339 1.00 0.54 H new ATOM 0 H2' DC A 4 3.594 2.580 5.764 1.00 0.39 H new ATOM 0 H2'' DC A 4 4.988 2.382 4.721 1.00 0.39 H new ATOM 0 H1' DC A 4 3.890 0.940 3.408 1.00 0.33 H new ATOM 0 H41 DC A 4 -2.466 2.448 4.333 1.00 0.28 H new ATOM 0 H42 DC A 4 -2.193 2.282 2.595 1.00 0.28 H new ATOM 0 H5 DC A 4 -0.709 2.094 5.963 1.00 0.23 H new ATOM 0 H6 DC A 4 1.629 1.500 6.282 1.00 0.25 H new ATOM 124 P DG A 5 6.853 2.557 7.033 1.00 0.48 P ATOM 125 OP1 DG A 5 8.056 2.247 7.848 1.00 0.95 O ATOM 126 OP2 DG A 5 5.707 3.268 7.658 1.00 0.82 O ATOM 127 O5' DG A 5 7.316 3.397 5.760 1.00 0.79 O ATOM 128 C5' DG A 5 7.859 2.746 4.609 1.00 0.69 C ATOM 129 C4' DG A 5 7.568 3.553 3.365 1.00 0.70 C ATOM 130 O4' DG A 5 6.135 3.573 3.141 1.00 0.58 O ATOM 131 C3' DG A 5 8.004 5.020 3.429 1.00 0.78 C ATOM 132 O3' DG A 5 8.554 5.425 2.170 1.00 0.90 O ATOM 133 C2' DG A 5 6.707 5.756 3.716 1.00 0.69 C ATOM 134 C1' DG A 5 5.711 4.910 2.955 1.00 0.58 C ATOM 135 N9 DG A 5 4.333 5.020 3.422 1.00 0.48 N ATOM 136 C8 DG A 5 3.907 5.116 4.722 1.00 0.48 C ATOM 137 N7 DG A 5 2.609 5.186 4.835 1.00 0.46 N ATOM 138 C5 DG A 5 2.150 5.145 3.525 1.00 0.39 C ATOM 139 C6 DG A 5 0.827 5.197 3.010 1.00 0.36 C ATOM 140 O6 DG A 5 -0.239 5.289 3.629 1.00 0.43 O ATOM 141 N1 DG A 5 0.816 5.134 1.621 1.00 0.31 N ATOM 142 C2 DG A 5 1.932 5.037 0.828 1.00 0.35 C ATOM 143 N2 DG A 5 1.715 4.998 -0.492 1.00 0.38 N ATOM 144 N3 DG A 5 3.169 4.986 1.293 1.00 0.42 N ATOM 145 C4 DG A 5 3.203 5.045 2.641 1.00 0.41 C ATOM 0 H5' DG A 5 7.432 1.748 4.512 1.00 0.69 H new ATOM 0 H5'' DG A 5 8.935 2.622 4.727 1.00 0.69 H new ATOM 0 H4' DG A 5 8.137 3.066 2.573 1.00 0.70 H new ATOM 0 H3' DG A 5 8.774 5.214 4.176 1.00 0.78 H new ATOM 0 H2' DG A 5 6.484 5.795 4.782 1.00 0.69 H new ATOM 0 H2'' DG A 5 6.731 6.785 3.358 1.00 0.69 H new ATOM 0 H1' DG A 5 5.696 5.247 1.918 1.00 0.58 H new ATOM 0 H8 DG A 5 4.579 5.132 5.568 1.00 0.48 H new ATOM 0 H1 DG A 5 -0.091 5.162 1.156 1.00 0.31 H new ATOM 0 H21 DG A 5 2.502 4.926 -1.136 1.00 0.38 H new ATOM 0 H22 DG A 5 0.762 5.040 -0.854 1.00 0.38 H new HETATM 157 OP2 2AU A 6 9.998 7.046 3.446 1.00 1.14 O HETATM 158 P 2AU A 6 9.501 6.722 2.086 1.00 1.00 P HETATM 159 OP1 2AU A 6 10.474 6.476 0.995 1.00 1.12 O HETATM 160 O5' 2AU A 6 8.514 7.886 1.625 1.00 0.87 O HETATM 161 C5' 2AU A 6 8.898 8.831 0.626 1.00 0.70 C HETATM 162 C4' 2AU A 6 7.685 9.279 -0.158 1.00 0.59 C HETATM 163 O4' 2AU A 6 7.317 8.224 -1.091 1.00 0.60 O HETATM 164 C3' 2AU A 6 6.434 9.534 0.674 1.00 0.55 C HETATM 165 O3' 2AU A 6 5.615 10.561 0.106 1.00 0.55 O HETATM 166 C2' 2AU A 6 5.753 8.170 0.677 1.00 0.52 C HETATM 167 C1' 2AU A 6 6.053 7.693 -0.742 1.00 0.55 C HETATM 168 N1 2AU A 6 6.109 6.231 -0.882 1.00 0.65 N HETATM 169 C2 2AU A 6 4.968 5.579 -1.313 1.00 0.73 C HETATM 170 O2 2AU A 6 3.930 6.162 -1.576 1.00 0.73 O HETATM 171 N3 2AU A 6 5.086 4.217 -1.426 1.00 0.88 N HETATM 172 C4 2AU A 6 6.201 3.456 -1.158 1.00 0.95 C HETATM 173 O4 2AU A 6 6.155 2.237 -1.325 1.00 1.10 O HETATM 174 C5 2AU A 6 7.337 4.201 -0.715 1.00 0.86 C HETATM 175 C6 2AU A 6 7.260 5.530 -0.594 1.00 0.73 C HETATM 176 N2' 2AU A 6 4.313 8.300 0.847 1.00 0.44 N HETATM 0 HO3' 2AU A 6 4.818 10.689 0.662 1.00 0.55 H new HETATM 0 H5'' 2AU A 6 9.377 9.691 1.093 1.00 0.70 H new HETATM 0 H6 2AU A 6 8.139 6.079 -0.256 1.00 0.73 H new HETATM 0 H5' 2AU A 6 9.631 8.384 -0.046 1.00 0.70 H new HETATM 0 H5 2AU A 6 8.267 3.685 -0.476 1.00 0.86 H new HETATM 0 H4' 2AU A 6 7.984 10.218 -0.624 1.00 0.59 H new HETATM 0 H3' 2AU A 6 6.645 9.902 1.678 1.00 0.55 H new HETATM 0 H3 2AU A 6 4.257 3.714 -1.743 1.00 0.88 H new HETATM 0 H2' 2AU A 6 6.092 7.511 1.476 1.00 0.52 H new HETATM 0 H1' 2AU A 6 5.244 8.031 -1.389 1.00 0.55 H new TER 188 2AU A 6 ATOM 189 O5' DA B 1 -5.079 15.135 -0.991 1.00 1.50 O ATOM 190 C5' DA B 1 -3.679 15.166 -1.287 1.00 0.93 C ATOM 191 C4' DA B 1 -3.286 13.995 -2.157 1.00 0.71 C ATOM 192 O4' DA B 1 -1.842 13.935 -2.244 1.00 0.80 O ATOM 193 C3' DA B 1 -3.718 12.628 -1.631 1.00 0.74 C ATOM 194 O3' DA B 1 -4.991 12.263 -2.178 1.00 0.77 O ATOM 195 C2' DA B 1 -2.624 11.710 -2.141 1.00 1.18 C ATOM 196 C1' DA B 1 -1.391 12.597 -2.074 1.00 0.91 C ATOM 197 N9 DA B 1 -0.660 12.529 -0.808 1.00 0.84 N ATOM 198 C8 DA B 1 -1.109 12.872 0.444 1.00 0.96 C ATOM 199 N7 DA B 1 -0.218 12.703 1.390 1.00 1.02 N ATOM 200 C5 DA B 1 0.894 12.218 0.717 1.00 0.91 C ATOM 201 C6 DA B 1 2.176 11.840 1.155 1.00 1.02 C ATOM 202 N6 DA B 1 2.571 11.898 2.428 1.00 1.22 N ATOM 203 N1 DA B 1 3.051 11.396 0.228 1.00 1.02 N ATOM 204 C2 DA B 1 2.657 11.340 -1.051 1.00 0.94 C ATOM 205 N3 DA B 1 1.482 11.667 -1.585 1.00 0.85 N ATOM 206 C4 DA B 1 0.636 12.103 -0.637 1.00 0.81 C ATOM 0 H5' DA B 1 -3.107 15.144 -0.360 1.00 0.93 H new ATOM 0 H5'' DA B 1 -3.431 16.099 -1.792 1.00 0.93 H new ATOM 0 H4' DA B 1 -3.788 14.174 -3.108 1.00 0.71 H new ATOM 0 H3' DA B 1 -3.836 12.592 -0.548 1.00 0.74 H new ATOM 0 H2' DA B 1 -2.518 10.821 -1.520 1.00 1.18 H new ATOM 0 H2'' DA B 1 -2.823 11.367 -3.157 1.00 1.18 H new ATOM 0 HO5' DA B 1 -5.311 15.901 -0.425 1.00 1.50 H new ATOM 0 H1' DA B 1 -0.700 12.255 -2.845 1.00 0.91 H new ATOM 0 H8 DA B 1 -2.105 13.246 0.631 1.00 0.96 H new ATOM 0 H61 DA B 1 3.516 11.609 2.683 1.00 1.22 H new ATOM 0 H62 DA B 1 1.928 12.231 3.147 1.00 1.22 H new ATOM 0 H2 DA B 1 3.398 10.978 -1.748 1.00 0.94 H new ATOM 219 P DC B 2 -5.756 10.963 -1.620 1.00 0.78 P ATOM 220 OP1 DC B 2 -7.069 10.861 -2.301 1.00 1.51 O ATOM 221 OP2 DC B 2 -5.704 11.017 -0.138 1.00 1.56 O ATOM 222 O5' DC B 2 -4.837 9.746 -2.085 1.00 0.60 O ATOM 223 C5' DC B 2 -5.355 8.695 -2.904 1.00 0.56 C ATOM 224 C4' DC B 2 -4.241 8.063 -3.705 1.00 0.41 C ATOM 225 O4' DC B 2 -3.165 7.706 -2.806 1.00 0.31 O ATOM 226 C3' DC B 2 -4.617 6.776 -4.436 1.00 0.37 C ATOM 227 O3' DC B 2 -3.879 6.664 -5.660 1.00 0.42 O ATOM 228 C2' DC B 2 -4.217 5.684 -3.459 1.00 0.33 C ATOM 229 C1' DC B 2 -3.069 6.296 -2.664 1.00 0.29 C ATOM 230 N1 DC B 2 -3.084 5.992 -1.221 1.00 0.28 N ATOM 231 C2 DC B 2 -1.872 5.727 -0.575 1.00 0.24 C ATOM 232 O2 DC B 2 -0.824 5.732 -1.237 1.00 0.24 O ATOM 233 N3 DC B 2 -1.871 5.473 0.752 1.00 0.25 N ATOM 234 C4 DC B 2 -3.020 5.468 1.431 1.00 0.31 C ATOM 235 N4 DC B 2 -2.970 5.217 2.739 1.00 0.34 N ATOM 236 C5 DC B 2 -4.271 5.723 0.798 1.00 0.36 C ATOM 237 C6 DC B 2 -4.257 5.979 -0.517 1.00 0.33 C ATOM 0 H5' DC B 2 -6.118 9.089 -3.576 1.00 0.56 H new ATOM 0 H5'' DC B 2 -5.837 7.942 -2.281 1.00 0.56 H new ATOM 0 H4' DC B 2 -3.974 8.809 -4.453 1.00 0.41 H new ATOM 0 H3' DC B 2 -5.670 6.729 -4.712 1.00 0.37 H new ATOM 0 H2' DC B 2 -5.048 5.407 -2.810 1.00 0.33 H new ATOM 0 H2'' DC B 2 -3.903 4.779 -3.980 1.00 0.33 H new ATOM 0 H1' DC B 2 -2.148 5.869 -3.060 1.00 0.29 H new ATOM 0 H41 DC B 2 -3.829 5.205 3.289 1.00 0.34 H new ATOM 0 H42 DC B 2 -2.073 5.037 3.190 1.00 0.34 H new ATOM 0 H5 DC B 2 -5.195 5.710 1.357 1.00 0.36 H new ATOM 0 H6 DC B 2 -5.187 6.178 -1.029 1.00 0.33 H new ATOM 249 P DG B 3 -4.219 5.479 -6.696 1.00 0.64 P ATOM 250 OP1 DG B 3 -4.233 6.049 -8.067 1.00 1.32 O ATOM 251 OP2 DG B 3 -5.416 4.760 -6.189 1.00 1.11 O ATOM 252 O5' DG B 3 -2.968 4.499 -6.572 1.00 0.42 O ATOM 253 C5' DG B 3 -1.698 4.857 -7.120 1.00 0.29 C ATOM 254 C4' DG B 3 -0.673 3.791 -6.812 1.00 0.26 C ATOM 255 O4' DG B 3 -0.617 3.581 -5.378 1.00 0.26 O ATOM 256 C3' DG B 3 -0.973 2.420 -7.418 1.00 0.27 C ATOM 257 O3' DG B 3 0.244 1.765 -7.789 1.00 0.32 O ATOM 258 C2' DG B 3 -1.651 1.687 -6.277 1.00 0.29 C ATOM 259 C1' DG B 3 -0.876 2.216 -5.087 1.00 0.27 C ATOM 260 N9 DG B 3 -1.574 2.158 -3.806 1.00 0.25 N ATOM 261 C8 DG B 3 -2.926 2.256 -3.587 1.00 0.25 C ATOM 262 N7 DG B 3 -3.249 2.201 -2.323 1.00 0.24 N ATOM 263 C5 DG B 3 -2.034 2.044 -1.668 1.00 0.24 C ATOM 264 C6 DG B 3 -1.743 1.921 -0.282 1.00 0.24 C ATOM 265 O6 DG B 3 -2.526 1.933 0.675 1.00 0.25 O ATOM 266 N1 DG B 3 -0.378 1.775 -0.058 1.00 0.25 N ATOM 267 C2 DG B 3 0.583 1.749 -1.038 1.00 0.26 C ATOM 268 N2 DG B 3 1.846 1.594 -0.626 1.00 0.27 N ATOM 269 N3 DG B 3 0.327 1.863 -2.328 1.00 0.26 N ATOM 270 C4 DG B 3 -0.993 2.007 -2.570 1.00 0.25 C ATOM 0 H5' DG B 3 -1.373 5.813 -6.708 1.00 0.29 H new ATOM 0 H5'' DG B 3 -1.784 4.987 -8.199 1.00 0.29 H new ATOM 0 H4' DG B 3 0.256 4.164 -7.243 1.00 0.26 H new ATOM 0 H3' DG B 3 -1.582 2.465 -8.321 1.00 0.27 H new ATOM 0 H2' DG B 3 -2.714 1.919 -6.212 1.00 0.29 H new ATOM 0 H2'' DG B 3 -1.567 0.605 -6.375 1.00 0.29 H new ATOM 0 H1' DG B 3 0.007 1.589 -4.964 1.00 0.27 H new ATOM 0 H8 DG B 3 -3.650 2.367 -4.381 1.00 0.25 H new ATOM 0 H1 DG B 3 -0.067 1.680 0.909 1.00 0.25 H new ATOM 0 H21 DG B 3 2.605 1.567 -1.307 1.00 0.27 H new ATOM 0 H22 DG B 3 2.050 1.503 0.369 1.00 0.27 H new ATOM 282 P DC B 4 0.236 0.666 -8.961 1.00 0.39 P ATOM 283 OP1 DC B 4 0.133 1.377 -10.261 1.00 0.40 O ATOM 284 OP2 DC B 4 -0.775 -0.362 -8.606 1.00 0.45 O ATOM 285 O5' DC B 4 1.679 -0.006 -8.874 1.00 0.45 O ATOM 286 C5' DC B 4 2.625 0.399 -7.881 1.00 0.44 C ATOM 287 C4' DC B 4 2.830 -0.707 -6.872 1.00 0.46 C ATOM 288 O4' DC B 4 1.945 -0.493 -5.756 1.00 0.33 O ATOM 289 C3' DC B 4 2.510 -2.112 -7.375 1.00 0.54 C ATOM 290 O3' DC B 4 3.713 -2.753 -7.817 1.00 0.79 O ATOM 291 C2' DC B 4 1.933 -2.822 -6.157 1.00 0.39 C ATOM 292 C1' DC B 4 1.708 -1.731 -5.113 1.00 0.33 C ATOM 293 N1 DC B 4 0.351 -1.684 -4.544 1.00 0.26 N ATOM 294 C2 DC B 4 0.206 -1.650 -3.155 1.00 0.24 C ATOM 295 O2 DC B 4 1.222 -1.672 -2.448 1.00 0.26 O ATOM 296 N3 DC B 4 -1.033 -1.592 -2.619 1.00 0.23 N ATOM 297 C4 DC B 4 -2.103 -1.567 -3.415 1.00 0.24 C ATOM 298 N4 DC B 4 -3.305 -1.502 -2.841 1.00 0.28 N ATOM 299 C5 DC B 4 -1.987 -1.607 -4.835 1.00 0.24 C ATOM 300 C6 DC B 4 -0.752 -1.665 -5.352 1.00 0.25 C ATOM 0 H5' DC B 4 2.272 1.299 -7.378 1.00 0.44 H new ATOM 0 H5'' DC B 4 3.574 0.650 -8.354 1.00 0.44 H new ATOM 0 H4' DC B 4 3.891 -0.663 -6.626 1.00 0.46 H new ATOM 0 H3' DC B 4 1.820 -2.119 -8.219 1.00 0.54 H new ATOM 0 H2' DC B 4 0.999 -3.327 -6.404 1.00 0.39 H new ATOM 0 H2'' DC B 4 2.619 -3.584 -5.786 1.00 0.39 H new ATOM 0 H1' DC B 4 2.380 -1.944 -4.281 1.00 0.33 H new ATOM 0 H41 DC B 4 -4.145 -1.481 -3.419 1.00 0.28 H new ATOM 0 H42 DC B 4 -3.384 -1.473 -1.824 1.00 0.28 H new ATOM 0 H5 DC B 4 -2.861 -1.591 -5.470 1.00 0.24 H new ATOM 0 H6 DC B 4 -0.626 -1.697 -6.424 1.00 0.25 H new ATOM 312 P DG B 5 3.644 -4.209 -8.497 1.00 0.48 P ATOM 313 OP1 DG B 5 4.626 -4.246 -9.611 1.00 0.96 O ATOM 314 OP2 DG B 5 2.217 -4.520 -8.767 1.00 0.82 O ATOM 315 O5' DG B 5 4.153 -5.190 -7.350 1.00 0.79 O ATOM 316 C5' DG B 5 5.164 -4.780 -6.427 1.00 0.69 C ATOM 317 C4' DG B 5 5.005 -5.514 -5.116 1.00 0.70 C ATOM 318 O4' DG B 5 3.746 -5.127 -4.508 1.00 0.58 O ATOM 319 C3' DG B 5 4.962 -7.041 -5.234 1.00 0.78 C ATOM 320 O3' DG B 5 5.690 -7.637 -4.152 1.00 0.90 O ATOM 321 C2' DG B 5 3.481 -7.356 -5.130 1.00 0.69 C ATOM 322 C1' DG B 5 3.016 -6.289 -4.165 1.00 0.58 C ATOM 323 N9 DG B 5 1.594 -5.972 -4.242 1.00 0.48 N ATOM 324 C8 DG B 5 0.828 -5.886 -5.377 1.00 0.48 C ATOM 325 N7 DG B 5 -0.415 -5.570 -5.138 1.00 0.46 N ATOM 326 C5 DG B 5 -0.476 -5.450 -3.755 1.00 0.39 C ATOM 327 C6 DG B 5 -1.569 -5.134 -2.905 1.00 0.36 C ATOM 328 O6 DG B 5 -2.739 -4.883 -3.214 1.00 0.43 O ATOM 329 N1 DG B 5 -1.191 -5.128 -1.567 1.00 0.30 N ATOM 330 C2 DG B 5 0.073 -5.394 -1.104 1.00 0.35 C ATOM 331 N2 DG B 5 0.236 -5.347 0.223 1.00 0.38 N ATOM 332 N3 DG B 5 1.100 -5.688 -1.883 1.00 0.42 N ATOM 333 C4 DG B 5 0.756 -5.699 -3.188 1.00 0.41 C ATOM 0 H5' DG B 5 5.099 -3.705 -6.260 1.00 0.69 H new ATOM 0 H5'' DG B 5 6.151 -4.979 -6.846 1.00 0.69 H new ATOM 0 H4' DG B 5 5.884 -5.243 -4.532 1.00 0.70 H new ATOM 0 H3' DG B 5 5.411 -7.422 -6.152 1.00 0.78 H new ATOM 0 H2' DG B 5 2.977 -7.285 -6.094 1.00 0.69 H new ATOM 0 H2'' DG B 5 3.301 -8.361 -4.749 1.00 0.69 H new ATOM 0 H1' DG B 5 3.180 -6.651 -3.150 1.00 0.58 H new ATOM 0 H8 DG B 5 1.215 -6.062 -6.370 1.00 0.48 H new ATOM 0 H1 DG B 5 -1.909 -4.909 -0.876 1.00 0.30 H new ATOM 0 H21 DG B 5 1.152 -5.535 0.631 1.00 0.38 H new ATOM 0 H22 DG B 5 -0.555 -5.123 0.826 1.00 0.38 H new HETATM 345 OP3 2AU B 6 7.469 -9.268 -3.503 1.00 1.13 O HETATM 346 P 2AU B 6 6.207 -9.156 -4.273 1.00 1.00 P HETATM 347 OP1 2AU B 6 6.191 -9.537 -5.707 1.00 1.15 O HETATM 348 O5' 2AU B 6 5.081 -10.001 -3.526 1.00 0.87 O HETATM 349 C5' 2AU B 6 5.422 -11.053 -2.623 1.00 0.69 C HETATM 350 C4' 2AU B 6 4.379 -11.160 -1.533 1.00 0.59 C HETATM 351 O4' 2AU B 6 4.593 -10.084 -0.576 1.00 0.59 O HETATM 352 C3' 2AU B 6 2.937 -11.002 -2.001 1.00 0.55 C HETATM 353 O3' 2AU B 6 2.031 -11.773 -1.204 1.00 0.55 O HETATM 354 C2' 2AU B 6 2.706 -9.501 -1.873 1.00 0.52 C HETATM 355 C1' 2AU B 6 3.494 -9.193 -0.602 1.00 0.55 C HETATM 356 N1 2AU B 6 4.011 -7.818 -0.536 1.00 0.65 N HETATM 357 C2 2AU B 6 3.273 -6.884 0.169 1.00 0.73 C HETATM 358 O2 2AU B 6 2.224 -7.151 0.728 1.00 0.72 O HETATM 359 N3 2AU B 6 3.810 -5.622 0.195 1.00 0.88 N HETATM 360 C4 2AU B 6 4.981 -5.207 -0.397 1.00 0.94 C HETATM 361 O4 2AU B 6 5.340 -4.036 -0.269 1.00 1.10 O HETATM 362 C5 2AU B 6 5.683 -6.229 -1.108 1.00 0.86 C HETATM 363 C6 2AU B 6 5.191 -7.470 -1.154 1.00 0.73 C HETATM 364 N2' 2AU B 6 1.298 -9.207 -1.652 1.00 0.44 N HETATM 0 HO3' 2AU B 6 1.112 -11.605 -1.499 1.00 0.55 H new HETATM 0 H5'' 2AU B 6 5.494 -11.997 -3.163 1.00 0.69 H new HETATM 0 H6 2AU B 6 5.743 -8.234 -1.700 1.00 0.73 H new HETATM 0 H5' 2AU B 6 6.401 -10.862 -2.183 1.00 0.69 H new HETATM 0 H5 2AU B 6 6.620 -5.996 -1.613 1.00 0.86 H new HETATM 0 H4' 2AU B 6 4.499 -12.164 -1.126 1.00 0.59 H new HETATM 0 H3' 2AU B 6 2.764 -11.368 -3.013 1.00 0.55 H new HETATM 0 H3 2AU B 6 3.285 -4.915 0.709 1.00 0.88 H new HETATM 0 H2' 2AU B 6 3.000 -8.932 -2.755 1.00 0.52 H new HETATM 0 H1' 2AU B 6 2.819 -9.307 0.246 1.00 0.55 H new TER 376 2AU B 6 HETATM 377 N1 NIX A 7 0.374 8.630 3.631 1.00 0.36 N HETATM 378 C2 NIX A 7 1.719 8.507 3.380 1.00 0.38 C HETATM 379 C3 NIX A 7 2.277 8.472 2.126 1.00 0.36 C HETATM 380 C4 NIX A 7 1.448 8.566 0.944 1.00 0.29 C HETATM 381 O4 NIX A 7 1.882 8.541 -0.220 1.00 0.31 O HETATM 382 C4A NIX A 7 0.005 8.698 1.204 1.00 0.25 C HETATM 383 C5 NIX A 7 -0.902 8.798 0.124 1.00 0.21 C HETATM 384 C6 NIX A 7 -2.262 8.924 0.370 1.00 0.21 C HETATM 385 C7 NIX A 7 -2.714 8.950 1.721 1.00 0.27 C HETATM 386 N8 NIX A 7 -1.879 8.855 2.779 1.00 0.31 N HETATM 387 C8A NIX A 7 -0.525 8.730 2.534 1.00 0.30 C HETATM 388 C9 NIX A 7 -4.187 9.088 1.957 1.00 0.33 C HETATM 389 C1E NIX A 7 -0.088 8.652 5.015 1.00 0.43 C HETATM 390 C2E NIX A 7 -0.652 9.984 5.470 1.00 1.38 C HETATM 391 C1L NIX A 7 3.746 8.336 2.083 1.00 0.42 C HETATM 392 O1L NIX A 7 4.412 8.261 3.146 1.00 0.48 O HETATM 0 HE32 NIX A 7 0.115 10.753 5.380 1.00 1.38 H new HETATM 0 HE22 NIX A 7 -1.506 10.249 4.847 1.00 1.38 H new HETATM 0 HE21 NIX A 7 -0.853 7.886 5.141 1.00 0.43 H new HETATM 0 HE12 NIX A 7 -0.970 9.908 6.510 1.00 1.38 H new HETATM 0 HE11 NIX A 7 0.743 8.383 5.666 1.00 0.43 H new HETATM 0 H93 NIX A 7 -4.540 10.021 1.518 1.00 0.33 H new HETATM 0 H92 NIX A 7 -4.709 8.250 1.496 1.00 0.33 H new HETATM 0 H91 NIX A 7 -4.385 9.093 3.029 1.00 0.33 H new HETATM 0 H6 NIX A 7 -2.971 9.002 -0.454 1.00 0.21 H new HETATM 0 H5 NIX A 7 -0.533 8.776 -0.901 1.00 0.21 H new HETATM 0 H2 NIX A 7 2.390 8.432 4.236 1.00 0.38 H new HETATM 404 N1 NIX B 7 -3.196 -8.452 -3.265 1.00 0.35 N HETATM 405 C2 NIX B 7 -1.855 -8.720 -3.388 1.00 0.37 C HETATM 406 C3 NIX B 7 -0.979 -8.812 -2.335 1.00 0.35 C HETATM 407 C4 NIX B 7 -1.435 -8.625 -0.975 1.00 0.29 C HETATM 408 O4 NIX B 7 -0.702 -8.694 0.026 1.00 0.30 O HETATM 409 C4A NIX B 7 -2.871 -8.336 -0.833 1.00 0.25 C HETATM 410 C5 NIX B 7 -3.426 -8.135 0.451 1.00 0.20 C HETATM 411 C6 NIX B 7 -4.780 -7.863 0.585 1.00 0.21 C HETATM 412 C7 NIX B 7 -5.584 -7.793 -0.588 1.00 0.27 C HETATM 413 N8 NIX B 7 -5.091 -7.979 -1.832 1.00 0.31 N HETATM 414 C8A NIX B 7 -3.742 -8.251 -1.966 1.00 0.29 C HETATM 415 C9 NIX B 7 -7.041 -7.496 -0.410 1.00 0.33 C HETATM 416 C1E NIX B 7 -4.018 -8.383 -4.471 1.00 0.42 C HETATM 417 C2E NIX B 7 -4.496 -6.988 -4.830 1.00 1.49 C HETATM 418 C1L NIX B 7 0.421 -9.111 -2.689 1.00 0.42 C HETATM 419 O1L NIX B 7 0.758 -9.265 -3.889 1.00 0.47 O HETATM 0 HE32 NIX B 7 -5.098 -6.588 -4.014 1.00 1.49 H new HETATM 0 HE22 NIX B 7 -3.635 -6.340 -4.997 1.00 1.49 H new HETATM 0 HE21 NIX B 7 -3.446 -8.784 -5.308 1.00 0.42 H new HETATM 0 HE12 NIX B 7 -5.098 -7.032 -5.737 1.00 1.49 H new HETATM 0 HE11 NIX B 7 -4.887 -9.028 -4.340 1.00 0.42 H new HETATM 0 H93 NIX B 7 -7.498 -8.270 0.206 1.00 0.33 H new HETATM 0 H92 NIX B 7 -7.158 -6.528 0.078 1.00 0.33 H new HETATM 0 H91 NIX B 7 -7.529 -7.473 -1.384 1.00 0.33 H new HETATM 0 H6 NIX B 7 -5.220 -7.706 1.570 1.00 0.21 H new HETATM 0 H5 NIX B 7 -2.791 -8.194 1.335 1.00 0.20 H new HETATM 0 H2 NIX B 7 -1.458 -8.870 -4.392 1.00 0.37 H new