USER MOD reduce.3.24.130724 H: found=0, std=0, add=79, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 79 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 -37:sc= 0.0264 USER MOD Single : A 7 DC O3' : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 O5' DG A 1 5.984 -3.459 9.483 1.00 0.00 O ATOM 2 C5' DG A 1 5.109 -2.370 9.698 1.00 0.00 C ATOM 3 C4' DG A 1 5.532 -1.211 8.787 1.00 0.00 C ATOM 4 O4' DG A 1 5.433 -1.665 7.437 1.00 0.00 O ATOM 5 C3' DG A 1 4.592 -0.012 8.920 1.00 0.00 C ATOM 6 O3' DG A 1 5.329 1.159 8.616 1.00 0.00 O ATOM 7 C2' DG A 1 3.513 -0.338 7.890 1.00 0.00 C ATOM 8 C1' DG A 1 4.332 -1.026 6.796 1.00 0.00 C ATOM 9 N9 DG A 1 3.567 -2.012 5.985 1.00 0.00 N ATOM 10 C8 DG A 1 2.664 -2.976 6.382 1.00 0.00 C ATOM 11 N7 DG A 1 2.250 -3.755 5.423 1.00 0.00 N ATOM 12 C5 DG A 1 2.904 -3.266 4.289 1.00 0.00 C ATOM 13 C6 DG A 1 2.870 -3.688 2.913 1.00 0.00 C ATOM 14 O6 DG A 1 2.258 -4.617 2.389 1.00 0.00 O ATOM 15 N1 DG A 1 3.646 -2.901 2.084 1.00 0.00 N ATOM 16 C2 DG A 1 4.354 -1.818 2.505 1.00 0.00 C ATOM 17 N2 DG A 1 5.037 -1.165 1.598 1.00 0.00 N ATOM 18 N3 DG A 1 4.423 -1.404 3.770 1.00 0.00 N ATOM 19 C4 DG A 1 3.679 -2.171 4.621 1.00 0.00 C ATOM 0 H5' DG A 1 5.141 -2.060 10.743 1.00 0.00 H new ATOM 0 H5'' DG A 1 4.081 -2.663 9.484 1.00 0.00 H new ATOM 0 H4' DG A 1 6.541 -0.906 9.065 1.00 0.00 H new ATOM 0 H3' DG A 1 4.160 0.161 9.906 1.00 0.00 H new ATOM 0 H2' DG A 1 2.742 -0.992 8.297 1.00 0.00 H new ATOM 0 H2'' DG A 1 3.011 0.558 7.524 1.00 0.00 H new ATOM 0 HO5' DG A 1 6.222 -3.505 8.533 1.00 0.00 H new ATOM 0 H1' DG A 1 4.650 -0.266 6.083 1.00 0.00 H new ATOM 0 H8 DG A 1 2.328 -3.077 7.403 1.00 0.00 H new ATOM 0 H1 DG A 1 3.691 -3.147 1.095 1.00 0.00 H new ATOM 0 H21 DG A 1 5.584 -0.346 1.863 1.00 0.00 H new ATOM 0 H22 DG A 1 5.022 -1.476 0.627 1.00 0.00 H new ATOM 32 P DC A 2 4.718 2.632 8.845 1.00 0.00 P ATOM 33 OP1 DC A 2 5.843 3.567 9.058 1.00 0.00 O ATOM 34 OP2 DC A 2 3.633 2.527 9.844 1.00 0.00 O ATOM 35 O5' DC A 2 4.064 2.926 7.405 1.00 0.00 O ATOM 36 C5' DC A 2 4.875 3.236 6.283 1.00 0.00 C ATOM 37 C4' DC A 2 4.025 3.417 5.022 1.00 0.00 C ATOM 38 O4' DC A 2 3.499 2.173 4.578 1.00 0.00 O ATOM 39 C3' DC A 2 2.841 4.375 5.212 1.00 0.00 C ATOM 40 O3' DC A 2 2.953 5.373 4.205 1.00 0.00 O ATOM 41 C2' DC A 2 1.646 3.448 5.005 1.00 0.00 C ATOM 42 C1' DC A 2 2.213 2.411 4.036 1.00 0.00 C ATOM 43 N1 DC A 2 1.495 1.113 3.900 1.00 0.00 N ATOM 44 C2 DC A 2 1.496 0.478 2.651 1.00 0.00 C ATOM 45 O2 DC A 2 2.016 0.989 1.659 1.00 0.00 O ATOM 46 N3 DC A 2 0.928 -0.748 2.510 1.00 0.00 N ATOM 47 C4 DC A 2 0.406 -1.348 3.564 1.00 0.00 C ATOM 48 N4 DC A 2 -0.107 -2.536 3.360 1.00 0.00 N ATOM 49 C5 DC A 2 0.419 -0.772 4.867 1.00 0.00 C ATOM 50 C6 DC A 2 0.963 0.465 4.990 1.00 0.00 C ATOM 0 H5' DC A 2 5.602 2.439 6.124 1.00 0.00 H new ATOM 0 H5'' DC A 2 5.439 4.148 6.479 1.00 0.00 H new ATOM 0 H4' DC A 2 4.705 3.845 4.286 1.00 0.00 H new ATOM 0 H3' DC A 2 2.775 4.897 6.166 1.00 0.00 H new ATOM 0 H2' DC A 2 1.314 2.995 5.939 1.00 0.00 H new ATOM 0 H2'' DC A 2 0.789 3.974 4.584 1.00 0.00 H new ATOM 0 H1' DC A 2 2.152 2.806 3.022 1.00 0.00 H new ATOM 0 H41 DC A 2 -0.525 -3.051 4.135 1.00 0.00 H new ATOM 0 H42 DC A 2 -0.088 -2.946 2.426 1.00 0.00 H new ATOM 0 H5 DC A 2 0.014 -1.297 5.719 1.00 0.00 H new ATOM 0 H6 DC A 2 0.978 0.947 5.956 1.00 0.00 H new ATOM 62 P DG A 3 1.858 6.537 3.985 1.00 0.00 P ATOM 63 OP1 DG A 3 2.518 7.672 3.306 1.00 0.00 O ATOM 64 OP2 DG A 3 1.125 6.744 5.253 1.00 0.00 O ATOM 65 O5' DG A 3 0.870 5.829 2.932 1.00 0.00 O ATOM 66 C5' DG A 3 1.320 5.470 1.634 1.00 0.00 C ATOM 67 C4' DG A 3 0.239 4.742 0.829 1.00 0.00 C ATOM 68 O4' DG A 3 -0.131 3.534 1.489 1.00 0.00 O ATOM 69 C3' DG A 3 -1.037 5.571 0.637 1.00 0.00 C ATOM 70 O3' DG A 3 -1.506 5.305 -0.678 1.00 0.00 O ATOM 71 C2' DG A 3 -1.934 5.000 1.733 1.00 0.00 C ATOM 72 C1' DG A 3 -1.540 3.528 1.659 1.00 0.00 C ATOM 73 N9 DG A 3 -1.915 2.704 2.835 1.00 0.00 N ATOM 74 C8 DG A 3 -2.027 3.063 4.157 1.00 0.00 C ATOM 75 N7 DG A 3 -2.255 2.062 4.965 1.00 0.00 N ATOM 76 C5 DG A 3 -2.406 0.970 4.102 1.00 0.00 C ATOM 77 C6 DG A 3 -2.755 -0.405 4.350 1.00 0.00 C ATOM 78 O6 DG A 3 -2.939 -0.992 5.413 1.00 0.00 O ATOM 79 N1 DG A 3 -2.909 -1.152 3.194 1.00 0.00 N ATOM 80 C2 DG A 3 -2.722 -0.657 1.938 1.00 0.00 C ATOM 81 N2 DG A 3 -2.844 -1.484 0.927 1.00 0.00 N ATOM 82 N3 DG A 3 -2.371 0.597 1.675 1.00 0.00 N ATOM 83 C4 DG A 3 -2.238 1.369 2.794 1.00 0.00 C ATOM 0 H5' DG A 3 2.199 4.831 1.720 1.00 0.00 H new ATOM 0 H5'' DG A 3 1.629 6.367 1.097 1.00 0.00 H new ATOM 0 H4' DG A 3 0.677 4.551 -0.151 1.00 0.00 H new ATOM 0 H3' DG A 3 -0.953 6.655 0.718 1.00 0.00 H new ATOM 0 H2' DG A 3 -1.728 5.438 2.710 1.00 0.00 H new ATOM 0 H2'' DG A 3 -2.993 5.159 1.529 1.00 0.00 H new ATOM 0 H1' DG A 3 -2.087 3.059 0.841 1.00 0.00 H new ATOM 0 H8 DG A 3 -1.935 4.084 4.498 1.00 0.00 H new ATOM 0 H1 DG A 3 -3.179 -2.131 3.288 1.00 0.00 H new ATOM 0 H21 DG A 3 -2.711 -1.147 -0.026 1.00 0.00 H new ATOM 0 H22 DG A 3 -3.072 -2.464 1.094 1.00 0.00 H new ATOM 95 P DA A 4 -2.850 5.944 -1.304 1.00 0.00 P ATOM 96 OP1 DA A 4 -2.543 6.423 -2.668 1.00 0.00 O ATOM 97 OP2 DA A 4 -3.460 6.858 -0.314 1.00 0.00 O ATOM 98 O5' DA A 4 -3.780 4.635 -1.422 1.00 0.00 O ATOM 99 C5' DA A 4 -3.452 3.583 -2.321 1.00 0.00 C ATOM 100 C4' DA A 4 -4.446 2.414 -2.234 1.00 0.00 C ATOM 101 O4' DA A 4 -4.430 1.930 -0.903 1.00 0.00 O ATOM 102 C3' DA A 4 -5.879 2.831 -2.578 1.00 0.00 C ATOM 103 O3' DA A 4 -6.508 1.737 -3.227 1.00 0.00 O ATOM 104 C2' DA A 4 -6.509 2.971 -1.200 1.00 0.00 C ATOM 105 C1' DA A 4 -5.764 1.871 -0.444 1.00 0.00 C ATOM 106 N9 DA A 4 -5.744 2.081 1.012 1.00 0.00 N ATOM 107 C8 DA A 4 -5.253 3.163 1.692 1.00 0.00 C ATOM 108 N7 DA A 4 -5.195 3.002 2.988 1.00 0.00 N ATOM 109 C5 DA A 4 -5.705 1.711 3.168 1.00 0.00 C ATOM 110 C6 DA A 4 -5.871 0.853 4.278 1.00 0.00 C ATOM 111 N6 DA A 4 -5.459 1.122 5.504 1.00 0.00 N ATOM 112 N1 DA A 4 -6.400 -0.365 4.134 1.00 0.00 N ATOM 113 C2 DA A 4 -6.743 -0.748 2.909 1.00 0.00 C ATOM 114 N3 DA A 4 -6.608 -0.079 1.769 1.00 0.00 N ATOM 115 C4 DA A 4 -6.069 1.154 1.969 1.00 0.00 C ATOM 0 H5' DA A 4 -2.448 3.221 -2.102 1.00 0.00 H new ATOM 0 H5'' DA A 4 -3.437 3.970 -3.340 1.00 0.00 H new ATOM 0 H4' DA A 4 -4.142 1.656 -2.956 1.00 0.00 H new ATOM 0 H3' DA A 4 -5.952 3.719 -3.206 1.00 0.00 H new ATOM 0 H2' DA A 4 -6.344 3.957 -0.766 1.00 0.00 H new ATOM 0 H2'' DA A 4 -7.586 2.806 -1.217 1.00 0.00 H new ATOM 0 H1' DA A 4 -6.261 0.917 -0.623 1.00 0.00 H new ATOM 0 H8 DA A 4 -4.940 4.072 1.200 1.00 0.00 H new ATOM 0 H61 DA A 4 -5.617 0.449 6.254 1.00 0.00 H new ATOM 0 H62 DA A 4 -4.983 2.003 5.700 1.00 0.00 H new ATOM 0 H2 DA A 4 -7.189 -1.729 2.830 1.00 0.00 H new ATOM 127 P DA A 5 -7.660 1.933 -4.335 1.00 0.00 P ATOM 128 OP1 DA A 5 -8.099 3.344 -4.353 1.00 0.00 O ATOM 129 OP2 DA A 5 -8.641 0.833 -4.206 1.00 0.00 O ATOM 130 O5' DA A 5 -6.709 1.648 -5.601 1.00 0.00 O ATOM 131 C5' DA A 5 -6.327 0.319 -5.914 1.00 0.00 C ATOM 132 C4' DA A 5 -4.945 0.277 -6.575 1.00 0.00 C ATOM 133 O4' DA A 5 -3.979 0.638 -5.590 1.00 0.00 O ATOM 134 C3' DA A 5 -4.586 -1.145 -7.033 1.00 0.00 C ATOM 135 O3' DA A 5 -3.799 -1.055 -8.211 1.00 0.00 O ATOM 136 C2' DA A 5 -3.817 -1.672 -5.819 1.00 0.00 C ATOM 137 C1' DA A 5 -3.052 -0.415 -5.421 1.00 0.00 C ATOM 138 N9 DA A 5 -2.536 -0.372 -4.033 1.00 0.00 N ATOM 139 C8 DA A 5 -2.958 -1.052 -2.912 1.00 0.00 C ATOM 140 N7 DA A 5 -2.388 -0.666 -1.803 1.00 0.00 N ATOM 141 C5 DA A 5 -1.496 0.324 -2.230 1.00 0.00 C ATOM 142 C6 DA A 5 -0.571 1.178 -1.583 1.00 0.00 C ATOM 143 N6 DA A 5 -0.398 1.243 -0.277 1.00 0.00 N ATOM 144 N1 DA A 5 0.195 2.019 -2.284 1.00 0.00 N ATOM 145 C2 DA A 5 0.039 2.048 -3.601 1.00 0.00 C ATOM 146 N3 DA A 5 -0.800 1.333 -4.343 1.00 0.00 N ATOM 147 C4 DA A 5 -1.548 0.479 -3.590 1.00 0.00 C ATOM 0 H5' DA A 5 -7.065 -0.126 -6.581 1.00 0.00 H new ATOM 0 H5'' DA A 5 -6.316 -0.282 -5.005 1.00 0.00 H new ATOM 0 H4' DA A 5 -4.955 0.949 -7.433 1.00 0.00 H new ATOM 0 H3' DA A 5 -5.419 -1.797 -7.297 1.00 0.00 H new ATOM 0 H2' DA A 5 -4.479 -2.025 -5.028 1.00 0.00 H new ATOM 0 H2'' DA A 5 -3.155 -2.500 -6.073 1.00 0.00 H new ATOM 0 H1' DA A 5 -2.155 -0.359 -6.037 1.00 0.00 H new ATOM 0 H8 DA A 5 -3.698 -1.838 -2.948 1.00 0.00 H new ATOM 0 H61 DA A 5 0.290 1.886 0.115 1.00 0.00 H new ATOM 0 H62 DA A 5 -0.953 0.651 0.341 1.00 0.00 H new ATOM 0 H2 DA A 5 0.673 2.739 -4.137 1.00 0.00 H new ATOM 159 P DG A 6 -3.246 -2.360 -8.991 1.00 0.00 P ATOM 160 OP1 DG A 6 -2.992 -1.988 -10.398 1.00 0.00 O ATOM 161 OP2 DG A 6 -4.127 -3.502 -8.665 1.00 0.00 O ATOM 162 O5' DG A 6 -1.830 -2.572 -8.256 1.00 0.00 O ATOM 163 C5' DG A 6 -0.809 -1.592 -8.366 1.00 0.00 C ATOM 164 C4' DG A 6 0.274 -1.797 -7.306 1.00 0.00 C ATOM 165 O4' DG A 6 -0.277 -1.822 -5.999 1.00 0.00 O ATOM 166 C3' DG A 6 1.076 -3.092 -7.462 1.00 0.00 C ATOM 167 O3' DG A 6 2.251 -2.827 -8.219 1.00 0.00 O ATOM 168 C2' DG A 6 1.350 -3.494 -6.008 1.00 0.00 C ATOM 169 C1' DG A 6 0.714 -2.384 -5.173 1.00 0.00 C ATOM 170 N9 DG A 6 0.161 -2.856 -3.883 1.00 0.00 N ATOM 171 C8 DG A 6 -0.797 -3.806 -3.618 1.00 0.00 C ATOM 172 N7 DG A 6 -1.005 -4.008 -2.345 1.00 0.00 N ATOM 173 C5 DG A 6 -0.158 -3.097 -1.710 1.00 0.00 C ATOM 174 C6 DG A 6 0.052 -2.791 -0.319 1.00 0.00 C ATOM 175 O6 DG A 6 -0.456 -3.293 0.685 1.00 0.00 O ATOM 176 N1 DG A 6 0.976 -1.780 -0.124 1.00 0.00 N ATOM 177 C2 DG A 6 1.658 -1.163 -1.126 1.00 0.00 C ATOM 178 N2 DG A 6 2.465 -0.186 -0.791 1.00 0.00 N ATOM 179 N3 DG A 6 1.509 -1.437 -2.421 1.00 0.00 N ATOM 180 C4 DG A 6 0.571 -2.403 -2.651 1.00 0.00 C ATOM 0 H5' DG A 6 -1.243 -0.598 -8.258 1.00 0.00 H new ATOM 0 H5'' DG A 6 -0.362 -1.639 -9.359 1.00 0.00 H new ATOM 0 H4' DG A 6 0.941 -0.948 -7.453 1.00 0.00 H new ATOM 0 H3' DG A 6 0.574 -3.895 -8.002 1.00 0.00 H new ATOM 0 H2' DG A 6 0.912 -4.465 -5.776 1.00 0.00 H new ATOM 0 H2'' DG A 6 2.420 -3.573 -5.814 1.00 0.00 H new ATOM 0 H1' DG A 6 1.464 -1.651 -4.875 1.00 0.00 H new ATOM 0 H8 DG A 6 -1.329 -4.337 -4.393 1.00 0.00 H new ATOM 0 H1 DG A 6 1.158 -1.478 0.833 1.00 0.00 H new ATOM 0 H21 DG A 6 2.997 0.305 -1.509 1.00 0.00 H new ATOM 0 H22 DG A 6 2.561 0.083 0.188 1.00 0.00 H new ATOM 192 P DC A 7 3.356 -3.962 -8.550 1.00 0.00 P ATOM 193 OP1 DC A 7 4.070 -3.581 -9.788 1.00 0.00 O ATOM 194 OP2 DC A 7 2.730 -5.295 -8.423 1.00 0.00 O ATOM 195 O5' DC A 7 4.371 -3.770 -7.319 1.00 0.00 O ATOM 196 C5' DC A 7 5.142 -2.586 -7.190 1.00 0.00 C ATOM 197 C4' DC A 7 5.827 -2.529 -5.824 1.00 0.00 C ATOM 198 O4' DC A 7 4.871 -2.390 -4.790 1.00 0.00 O ATOM 199 C3' DC A 7 6.611 -3.793 -5.475 1.00 0.00 C ATOM 200 O3' DC A 7 7.922 -3.794 -6.012 1.00 0.00 O ATOM 201 C2' DC A 7 6.632 -3.750 -3.958 1.00 0.00 C ATOM 202 C1' DC A 7 5.471 -2.818 -3.582 1.00 0.00 C ATOM 203 N1 DC A 7 4.456 -3.512 -2.745 1.00 0.00 N ATOM 204 C2 DC A 7 4.396 -3.222 -1.380 1.00 0.00 C ATOM 205 O2 DC A 7 5.116 -2.362 -0.872 1.00 0.00 O ATOM 206 N3 DC A 7 3.540 -3.903 -0.578 1.00 0.00 N ATOM 207 C4 DC A 7 2.750 -4.822 -1.107 1.00 0.00 C ATOM 208 N4 DC A 7 1.931 -5.421 -0.278 1.00 0.00 N ATOM 209 C5 DC A 7 2.754 -5.141 -2.498 1.00 0.00 C ATOM 210 C6 DC A 7 3.630 -4.468 -3.286 1.00 0.00 C ATOM 0 H5' DC A 7 4.501 -1.714 -7.317 1.00 0.00 H new ATOM 0 H5'' DC A 7 5.892 -2.548 -7.980 1.00 0.00 H new ATOM 0 H4' DC A 7 6.505 -1.678 -5.897 1.00 0.00 H new ATOM 0 H3' DC A 7 6.161 -4.696 -5.889 1.00 0.00 H new ATOM 0 H2' DC A 7 6.497 -4.744 -3.531 1.00 0.00 H new ATOM 0 H2'' DC A 7 7.583 -3.369 -3.585 1.00 0.00 H new ATOM 0 HO3' DC A 7 8.379 -4.623 -5.758 1.00 0.00 H new ATOM 0 H1' DC A 7 5.852 -1.979 -2.999 1.00 0.00 H new ATOM 0 H41 DC A 7 1.294 -6.140 -0.621 1.00 0.00 H new ATOM 0 H42 DC A 7 1.930 -5.168 0.710 1.00 0.00 H new ATOM 0 H5 DC A 7 2.088 -5.887 -2.906 1.00 0.00 H new ATOM 0 H6 DC A 7 3.678 -4.685 -4.343 1.00 0.00 H new TER 223 DC A 7