USER MOD reduce.3.24.130724 H: found=0, std=0, add=90, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 90 hydrogens (0 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 DG O5' : rot 180:sc= 0 USER MOD Single : A 8 DC O3' : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 O5' DG A 1 4.039 8.093 -9.524 1.00 0.00 O ATOM 2 C5' DG A 1 3.827 6.799 -8.966 1.00 0.00 C ATOM 3 C4' DG A 1 2.514 6.764 -8.216 1.00 0.00 C ATOM 4 O4' DG A 1 2.200 5.432 -7.870 1.00 0.00 O ATOM 5 C3' DG A 1 2.556 7.425 -6.842 1.00 0.00 C ATOM 6 O3' DG A 1 1.281 7.991 -6.548 1.00 0.00 O ATOM 7 C2' DG A 1 2.905 6.323 -5.880 1.00 0.00 C ATOM 8 C1' DG A 1 2.127 5.160 -6.488 1.00 0.00 C ATOM 9 N9 DG A 1 2.702 3.836 -6.173 1.00 0.00 N ATOM 10 C8 DG A 1 4.008 3.519 -6.052 1.00 0.00 C ATOM 11 N7 DG A 1 4.199 2.235 -5.761 1.00 0.00 N ATOM 12 C5 DG A 1 2.932 1.721 -5.696 1.00 0.00 C ATOM 13 C6 DG A 1 2.465 0.418 -5.426 1.00 0.00 C ATOM 14 O6 DG A 1 3.175 -0.557 -5.182 1.00 0.00 O ATOM 15 N1 DG A 1 1.119 0.220 -5.434 1.00 0.00 N ATOM 16 C2 DG A 1 0.314 1.273 -5.697 1.00 0.00 C ATOM 17 N2 DG A 1 -0.970 0.921 -5.669 1.00 0.00 N ATOM 18 N3 DG A 1 0.647 2.550 -5.967 1.00 0.00 N ATOM 19 C4 DG A 1 2.003 2.681 -5.944 1.00 0.00 C ATOM 0 H5' DG A 1 4.646 6.546 -8.293 1.00 0.00 H new ATOM 0 H5'' DG A 1 3.822 6.050 -9.758 1.00 0.00 H new ATOM 0 H4' DG A 1 1.818 7.267 -8.888 1.00 0.00 H new ATOM 0 H3' DG A 1 3.283 8.235 -6.784 1.00 0.00 H new ATOM 0 H2' DG A 1 3.977 6.130 -5.844 1.00 0.00 H new ATOM 0 H2'' DG A 1 2.587 6.546 -4.862 1.00 0.00 H new ATOM 0 HO5' DG A 1 4.892 8.106 -10.006 1.00 0.00 H new ATOM 0 H1' DG A 1 1.112 5.097 -6.095 1.00 0.00 H new ATOM 0 H8 DG A 1 4.811 4.230 -6.178 1.00 0.00 H new ATOM 0 H1 DG A 1 0.726 -0.702 -5.246 1.00 0.00 H new ATOM 0 H21 DG A 1 -1.694 1.617 -5.850 1.00 0.00 H new ATOM 0 H22 DG A 1 -1.230 -0.044 -5.466 1.00 0.00 H new ATOM 32 P DC A 2 1.119 9.011 -5.327 1.00 0.00 P ATOM 33 OP1 DC A 2 0.533 10.281 -5.812 1.00 0.00 O ATOM 34 OP2 DC A 2 2.391 9.091 -4.573 1.00 0.00 O ATOM 35 O5' DC A 2 0.037 8.291 -4.396 1.00 0.00 O ATOM 36 C5' DC A 2 -1.180 7.805 -4.961 1.00 0.00 C ATOM 37 C4' DC A 2 -1.926 6.969 -3.946 1.00 0.00 C ATOM 38 O4' DC A 2 -1.394 5.658 -3.924 1.00 0.00 O ATOM 39 C3' DC A 2 -1.758 7.432 -2.502 1.00 0.00 C ATOM 40 O3' DC A 2 -3.007 7.321 -1.820 1.00 0.00 O ATOM 41 C2' DC A 2 -0.723 6.517 -1.909 1.00 0.00 C ATOM 42 C1' DC A 2 -1.050 5.214 -2.631 1.00 0.00 C ATOM 43 N1 DC A 2 0.083 4.265 -2.676 1.00 0.00 N ATOM 44 C2 DC A 2 -0.187 2.920 -2.425 1.00 0.00 C ATOM 45 O2 DC A 2 -1.351 2.587 -2.179 1.00 0.00 O ATOM 46 N3 DC A 2 0.827 2.038 -2.460 1.00 0.00 N ATOM 47 C4 DC A 2 2.064 2.411 -2.725 1.00 0.00 C ATOM 48 N4 DC A 2 3.050 1.525 -2.755 1.00 0.00 N ATOM 49 C5 DC A 2 2.371 3.799 -2.988 1.00 0.00 C ATOM 50 C6 DC A 2 1.348 4.666 -2.950 1.00 0.00 C ATOM 0 H5' DC A 2 -0.966 7.209 -5.848 1.00 0.00 H new ATOM 0 H5'' DC A 2 -1.801 8.642 -5.282 1.00 0.00 H new ATOM 0 H4' DC A 2 -2.969 7.044 -4.255 1.00 0.00 H new ATOM 0 H3' DC A 2 -1.446 8.473 -2.424 1.00 0.00 H new ATOM 0 H2' DC A 2 0.293 6.857 -2.109 1.00 0.00 H new ATOM 0 H2'' DC A 2 -0.822 6.427 -0.827 1.00 0.00 H new ATOM 0 H1' DC A 2 -1.835 4.652 -2.126 1.00 0.00 H new ATOM 0 H41 DC A 2 4.002 1.828 -2.961 1.00 0.00 H new ATOM 0 H42 DC A 2 2.857 0.540 -2.572 1.00 0.00 H new ATOM 0 H5 DC A 2 3.378 4.123 -3.205 1.00 0.00 H new ATOM 0 H6 DC A 2 1.538 5.712 -3.143 1.00 0.00 H new ATOM 62 P DG A 3 -3.116 7.734 -0.279 1.00 0.00 P ATOM 63 OP1 DG A 3 -4.534 7.965 0.077 1.00 0.00 O ATOM 64 OP2 DG A 3 -2.152 8.818 0.017 1.00 0.00 O ATOM 65 O5' DG A 3 -2.625 6.416 0.483 1.00 0.00 O ATOM 66 C5' DG A 3 -3.567 5.598 1.173 1.00 0.00 C ATOM 67 C4' DG A 3 -2.845 4.598 2.049 1.00 0.00 C ATOM 68 O4' DG A 3 -1.705 4.099 1.372 1.00 0.00 O ATOM 69 C3' DG A 3 -2.251 5.190 3.323 1.00 0.00 C ATOM 70 O3' DG A 3 -2.430 4.272 4.400 1.00 0.00 O ATOM 71 C2' DG A 3 -0.794 5.407 3.019 1.00 0.00 C ATOM 72 C1' DG A 3 -0.511 4.208 2.116 1.00 0.00 C ATOM 73 N9 DG A 3 0.654 4.401 1.229 1.00 0.00 N ATOM 74 C8 DG A 3 1.069 5.552 0.659 1.00 0.00 C ATOM 75 N7 DG A 3 2.156 5.391 -0.088 1.00 0.00 N ATOM 76 C5 DG A 3 2.438 4.057 0.024 1.00 0.00 C ATOM 77 C6 DG A 3 3.467 3.268 -0.533 1.00 0.00 C ATOM 78 O6 DG A 3 4.359 3.680 -1.273 1.00 0.00 O ATOM 79 N1 DG A 3 3.477 1.942 -0.225 1.00 0.00 N ATOM 80 C2 DG A 3 2.509 1.461 0.587 1.00 0.00 C ATOM 81 N2 DG A 3 2.654 0.154 0.791 1.00 0.00 N ATOM 82 N3 DG A 3 1.487 2.116 1.169 1.00 0.00 N ATOM 83 C4 DG A 3 1.534 3.432 0.824 1.00 0.00 C ATOM 0 H5' DG A 3 -4.200 5.075 0.456 1.00 0.00 H new ATOM 0 H5'' DG A 3 -4.223 6.220 1.782 1.00 0.00 H new ATOM 0 H4' DG A 3 -3.608 3.856 2.285 1.00 0.00 H new ATOM 0 H3' DG A 3 -2.728 6.124 3.620 1.00 0.00 H new ATOM 0 H2' DG A 3 -0.614 6.356 2.515 1.00 0.00 H new ATOM 0 H2'' DG A 3 -0.178 5.402 3.919 1.00 0.00 H new ATOM 0 H1' DG A 3 -0.253 3.316 2.687 1.00 0.00 H new ATOM 0 H8 DG A 3 0.572 6.501 0.795 1.00 0.00 H new ATOM 0 H1 DG A 3 4.199 1.325 -0.598 1.00 0.00 H new ATOM 0 H21 DG A 3 1.993 -0.346 1.386 1.00 0.00 H new ATOM 0 H22 DG A 3 3.426 -0.348 0.352 1.00 0.00 H new ATOM 95 P DA A 4 -3.884 4.049 5.028 1.00 0.00 P ATOM 96 OP1 DA A 4 -4.916 4.296 3.996 1.00 0.00 O ATOM 97 OP2 DA A 4 -3.998 4.797 6.300 1.00 0.00 O ATOM 98 O5' DA A 4 -3.892 2.486 5.371 1.00 0.00 O ATOM 99 C5' DA A 4 -4.036 1.528 4.324 1.00 0.00 C ATOM 100 C4' DA A 4 -3.168 0.321 4.601 1.00 0.00 C ATOM 101 O4' DA A 4 -1.850 0.582 4.163 1.00 0.00 O ATOM 102 C3' DA A 4 -2.929 0.044 6.082 1.00 0.00 C ATOM 103 O3' DA A 4 -2.746 -1.357 6.279 1.00 0.00 O ATOM 104 C2' DA A 4 -1.688 0.817 6.436 1.00 0.00 C ATOM 105 C1' DA A 4 -0.862 0.624 5.167 1.00 0.00 C ATOM 106 N9 DA A 4 0.103 1.716 4.922 1.00 0.00 N ATOM 107 C8 DA A 4 -0.039 3.022 5.232 1.00 0.00 C ATOM 108 N7 DA A 4 1.014 3.751 4.878 1.00 0.00 N ATOM 109 C5 DA A 4 1.867 2.842 4.311 1.00 0.00 C ATOM 110 C6 DA A 4 3.149 2.992 3.741 1.00 0.00 C ATOM 111 N6 DA A 4 3.817 4.171 3.650 1.00 0.00 N ATOM 112 N1 DA A 4 3.752 1.875 3.252 1.00 0.00 N ATOM 113 C2 DA A 4 3.095 0.697 3.338 1.00 0.00 C ATOM 114 N3 DA A 4 1.880 0.439 3.856 1.00 0.00 N ATOM 115 C4 DA A 4 1.331 1.593 4.327 1.00 0.00 C ATOM 0 H5' DA A 4 -3.756 1.975 3.370 1.00 0.00 H new ATOM 0 H5'' DA A 4 -5.079 1.224 4.240 1.00 0.00 H new ATOM 0 H4' DA A 4 -3.695 -0.498 4.112 1.00 0.00 H new ATOM 0 H3' DA A 4 -3.767 0.346 6.710 1.00 0.00 H new ATOM 0 H2' DA A 4 -1.898 1.867 6.637 1.00 0.00 H new ATOM 0 H2'' DA A 4 -1.189 0.417 7.319 1.00 0.00 H new ATOM 0 H1' DA A 4 -0.235 -0.266 5.217 1.00 0.00 H new ATOM 0 H8 DA A 4 -0.914 3.430 5.716 1.00 0.00 H new ATOM 0 H61 DA A 4 4.743 4.201 3.224 1.00 0.00 H new ATOM 0 H62 DA A 4 3.393 5.027 4.008 1.00 0.00 H new ATOM 0 H2 DA A 4 3.619 -0.157 2.934 1.00 0.00 H new ATOM 127 P DA A 5 -2.523 -1.935 7.755 1.00 0.00 P ATOM 128 OP1 DA A 5 -3.539 -2.971 8.044 1.00 0.00 O ATOM 129 OP2 DA A 5 -2.396 -0.816 8.715 1.00 0.00 O ATOM 130 O5' DA A 5 -1.099 -2.656 7.645 1.00 0.00 O ATOM 131 C5' DA A 5 -0.720 -3.308 6.436 1.00 0.00 C ATOM 132 C4' DA A 5 0.785 -3.445 6.368 1.00 0.00 C ATOM 133 O4' DA A 5 1.362 -2.237 5.878 1.00 0.00 O ATOM 134 C3' DA A 5 1.458 -3.676 7.718 1.00 0.00 C ATOM 135 O3' DA A 5 2.269 -4.846 7.650 1.00 0.00 O ATOM 136 C2' DA A 5 2.285 -2.444 7.965 1.00 0.00 C ATOM 137 C1' DA A 5 2.591 -2.016 6.532 1.00 0.00 C ATOM 138 N9 DA A 5 3.012 -0.605 6.415 1.00 0.00 N ATOM 139 C8 DA A 5 2.252 0.495 6.601 1.00 0.00 C ATOM 140 N7 DA A 5 2.931 1.624 6.422 1.00 0.00 N ATOM 141 C5 DA A 5 4.194 1.201 6.104 1.00 0.00 C ATOM 142 C6 DA A 5 5.371 1.917 5.800 1.00 0.00 C ATOM 143 N6 DA A 5 5.460 3.272 5.770 1.00 0.00 N ATOM 144 N1 DA A 5 6.490 1.195 5.522 1.00 0.00 N ATOM 145 C2 DA A 5 6.410 -0.154 5.551 1.00 0.00 C ATOM 146 N3 DA A 5 5.349 -0.937 5.825 1.00 0.00 N ATOM 147 C4 DA A 5 4.267 -0.156 6.095 1.00 0.00 C ATOM 0 H5' DA A 5 -1.080 -2.739 5.579 1.00 0.00 H new ATOM 0 H5'' DA A 5 -1.185 -4.292 6.383 1.00 0.00 H new ATOM 0 H4' DA A 5 0.949 -4.309 5.724 1.00 0.00 H new ATOM 0 H3' DA A 5 0.744 -3.833 8.527 1.00 0.00 H new ATOM 0 H2' DA A 5 1.736 -1.681 8.516 1.00 0.00 H new ATOM 0 H2'' DA A 5 3.189 -2.660 8.534 1.00 0.00 H new ATOM 0 H1' DA A 5 3.431 -2.568 6.110 1.00 0.00 H new ATOM 0 H8 DA A 5 1.206 0.462 6.866 1.00 0.00 H new ATOM 0 H61 DA A 5 6.347 3.720 5.541 1.00 0.00 H new ATOM 0 H62 DA A 5 4.639 3.842 5.976 1.00 0.00 H new ATOM 0 H2 DA A 5 7.326 -0.678 5.322 1.00 0.00 H new ATOM 159 P DA A 6 1.596 -6.272 7.379 1.00 0.00 P ATOM 160 OP1 DA A 6 0.242 -6.084 6.812 1.00 0.00 O ATOM 161 OP2 DA A 6 1.718 -7.118 8.588 1.00 0.00 O ATOM 162 O5' DA A 6 2.527 -6.899 6.240 1.00 0.00 O ATOM 163 C5' DA A 6 2.429 -6.428 4.898 1.00 0.00 C ATOM 164 C4' DA A 6 1.065 -6.749 4.332 1.00 0.00 C ATOM 165 O4' DA A 6 0.283 -5.578 4.224 1.00 0.00 O ATOM 166 C3' DA A 6 1.079 -7.236 2.886 1.00 0.00 C ATOM 167 O3' DA A 6 0.032 -8.185 2.695 1.00 0.00 O ATOM 168 C2' DA A 6 0.868 -6.005 2.050 1.00 0.00 C ATOM 169 C1' DA A 6 -0.127 -5.240 2.918 1.00 0.00 C ATOM 170 N9 DA A 6 -0.091 -3.777 2.708 1.00 0.00 N ATOM 171 C8 DA A 6 0.966 -2.953 2.866 1.00 0.00 C ATOM 172 N7 DA A 6 0.672 -1.685 2.597 1.00 0.00 N ATOM 173 C5 DA A 6 -0.651 -1.721 2.250 1.00 0.00 C ATOM 174 C6 DA A 6 -1.543 -0.700 1.859 1.00 0.00 C ATOM 175 N6 DA A 6 -1.211 0.613 1.750 1.00 0.00 N ATOM 176 N1 DA A 6 -2.823 -1.062 1.572 1.00 0.00 N ATOM 177 C2 DA A 6 -3.164 -2.367 1.678 1.00 0.00 C ATOM 178 N3 DA A 6 -2.402 -3.416 2.039 1.00 0.00 N ATOM 179 C4 DA A 6 -1.138 -2.988 2.311 1.00 0.00 C ATOM 0 H5' DA A 6 3.203 -6.890 4.285 1.00 0.00 H new ATOM 0 H5'' DA A 6 2.599 -5.352 4.869 1.00 0.00 H new ATOM 0 H4' DA A 6 0.688 -7.510 5.016 1.00 0.00 H new ATOM 0 H3' DA A 6 2.010 -7.734 2.615 1.00 0.00 H new ATOM 0 H2' DA A 6 1.792 -5.449 1.892 1.00 0.00 H new ATOM 0 H2'' DA A 6 0.464 -6.238 1.065 1.00 0.00 H new ATOM 0 H1' DA A 6 -1.159 -5.505 2.688 1.00 0.00 H new ATOM 0 H8 DA A 6 1.945 -3.288 3.177 1.00 0.00 H new ATOM 0 H61 DA A 6 -1.913 1.294 1.461 1.00 0.00 H new ATOM 0 H62 DA A 6 -0.260 0.917 1.958 1.00 0.00 H new ATOM 0 H2 DA A 6 -4.191 -2.599 1.440 1.00 0.00 H new ATOM 191 P DG A 7 0.091 -9.201 1.460 1.00 0.00 P ATOM 192 OP1 DG A 7 -0.333 -10.548 1.902 1.00 0.00 O ATOM 193 OP2 DG A 7 1.401 -9.087 0.781 1.00 0.00 O ATOM 194 O5' DG A 7 -1.030 -8.630 0.471 1.00 0.00 O ATOM 195 C5' DG A 7 -2.186 -7.985 1.000 1.00 0.00 C ATOM 196 C4' DG A 7 -2.960 -7.313 -0.111 1.00 0.00 C ATOM 197 O4' DG A 7 -2.503 -5.985 -0.271 1.00 0.00 O ATOM 198 C3' DG A 7 -2.704 -7.893 -1.498 1.00 0.00 C ATOM 199 O3' DG A 7 -3.895 -7.799 -2.279 1.00 0.00 O ATOM 200 C2' DG A 7 -1.596 -7.060 -2.079 1.00 0.00 C ATOM 201 C1' DG A 7 -1.963 -5.681 -1.539 1.00 0.00 C ATOM 202 N9 DG A 7 -0.808 -4.767 -1.423 1.00 0.00 N ATOM 203 C8 DG A 7 0.463 -5.088 -1.102 1.00 0.00 C ATOM 204 N7 DG A 7 1.269 -4.033 -1.082 1.00 0.00 N ATOM 205 C5 DG A 7 0.450 -2.987 -1.410 1.00 0.00 C ATOM 206 C6 DG A 7 0.707 -1.607 -1.555 1.00 0.00 C ATOM 207 O6 DG A 7 1.800 -1.065 -1.399 1.00 0.00 O ATOM 208 N1 DG A 7 -0.340 -0.806 -1.896 1.00 0.00 N ATOM 209 C2 DG A 7 -1.554 -1.373 -2.075 1.00 0.00 C ATOM 210 N2 DG A 7 -2.469 -0.465 -2.403 1.00 0.00 N ATOM 211 N3 DG A 7 -1.911 -2.667 -1.965 1.00 0.00 N ATOM 212 C4 DG A 7 -0.823 -3.412 -1.623 1.00 0.00 C ATOM 0 H5' DG A 7 -1.891 -7.247 1.746 1.00 0.00 H new ATOM 0 H5'' DG A 7 -2.819 -8.714 1.506 1.00 0.00 H new ATOM 0 H4' DG A 7 -4.002 -7.432 0.188 1.00 0.00 H new ATOM 0 H3' DG A 7 -2.425 -8.946 -1.472 1.00 0.00 H new ATOM 0 H2' DG A 7 -0.612 -7.387 -1.742 1.00 0.00 H new ATOM 0 H2'' DG A 7 -1.586 -7.088 -3.169 1.00 0.00 H new ATOM 0 H1' DG A 7 -2.644 -5.148 -2.202 1.00 0.00 H new ATOM 0 H8 DG A 7 0.789 -6.094 -0.885 1.00 0.00 H new ATOM 0 H1 DG A 7 -0.211 0.199 -2.014 1.00 0.00 H new ATOM 0 H21 DG A 7 -3.434 -0.750 -2.569 1.00 0.00 H new ATOM 0 H22 DG A 7 -2.206 0.517 -2.488 1.00 0.00 H new ATOM 224 P DC A 8 -3.882 -8.247 -3.814 1.00 0.00 P ATOM 225 OP1 DC A 8 -5.104 -9.026 -4.116 1.00 0.00 O ATOM 226 OP2 DC A 8 -2.579 -8.868 -4.141 1.00 0.00 O ATOM 227 O5' DC A 8 -3.977 -6.855 -4.597 1.00 0.00 O ATOM 228 C5' DC A 8 -4.853 -5.832 -4.127 1.00 0.00 C ATOM 229 C4' DC A 8 -5.153 -4.854 -5.240 1.00 0.00 C ATOM 230 O4' DC A 8 -4.122 -3.908 -5.349 1.00 0.00 O ATOM 231 C3' DC A 8 -5.086 -5.454 -6.642 1.00 0.00 C ATOM 232 O3' DC A 8 -5.914 -4.684 -7.528 1.00 0.00 O ATOM 233 C2' DC A 8 -3.636 -5.380 -7.035 1.00 0.00 C ATOM 234 C1' DC A 8 -3.251 -4.024 -6.452 1.00 0.00 C ATOM 235 N1 DC A 8 -1.838 -3.944 -6.028 1.00 0.00 N ATOM 236 C2 DC A 8 -1.114 -2.812 -6.398 1.00 0.00 C ATOM 237 O2 DC A 8 -1.682 -1.935 -7.058 1.00 0.00 O ATOM 238 N3 DC A 8 0.175 -2.716 -6.024 1.00 0.00 N ATOM 239 C4 DC A 8 0.765 -3.661 -5.320 1.00 0.00 C ATOM 240 N4 DC A 8 2.038 -3.548 -4.961 1.00 0.00 N ATOM 241 C5 DC A 8 0.037 -4.844 -4.923 1.00 0.00 C ATOM 242 C6 DC A 8 -1.246 -4.925 -5.304 1.00 0.00 C ATOM 0 H5' DC A 8 -4.397 -5.309 -3.286 1.00 0.00 H new ATOM 0 H5'' DC A 8 -5.780 -6.275 -3.762 1.00 0.00 H new ATOM 0 H4' DC A 8 -6.143 -4.483 -4.977 1.00 0.00 H new ATOM 0 H3' DC A 8 -5.447 -6.482 -6.684 1.00 0.00 H new ATOM 0 H2' DC A 8 -3.050 -6.194 -6.609 1.00 0.00 H new ATOM 0 H2'' DC A 8 -3.498 -5.420 -8.116 1.00 0.00 H new ATOM 0 HO3' DC A 8 -5.872 -5.066 -8.430 1.00 0.00 H new ATOM 0 H1' DC A 8 -3.343 -3.222 -7.184 1.00 0.00 H new ATOM 0 H41 DC A 8 2.482 -4.287 -4.416 1.00 0.00 H new ATOM 0 H42 DC A 8 2.572 -2.722 -5.230 1.00 0.00 H new ATOM 0 H5 DC A 8 0.505 -5.628 -4.346 1.00 0.00 H new ATOM 0 H6 DC A 8 -1.823 -5.795 -5.027 1.00 0.00 H new TER 255 DC A 8