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 3.952 6.372 -10.178 1.00 0.00 O ATOM 2 C5' DG A 1 3.986 6.867 -8.854 1.00 0.00 C ATOM 3 C4' DG A 1 2.561 7.058 -8.312 1.00 0.00 C ATOM 4 O4' DG A 1 1.952 5.793 -8.093 1.00 0.00 O ATOM 5 C3' DG A 1 2.567 7.774 -6.958 1.00 0.00 C ATOM 6 O3' DG A 1 1.351 8.491 -6.826 1.00 0.00 O ATOM 7 C2' DG A 1 2.710 6.600 -5.991 1.00 0.00 C ATOM 8 C1' DG A 1 1.923 5.501 -6.704 1.00 0.00 C ATOM 9 N9 DG A 1 2.469 4.140 -6.481 1.00 0.00 N ATOM 10 C8 DG A 1 3.772 3.712 -6.558 1.00 0.00 C ATOM 11 N7 DG A 1 3.932 2.432 -6.372 1.00 0.00 N ATOM 12 C5 DG A 1 2.640 1.967 -6.142 1.00 0.00 C ATOM 13 C6 DG A 1 2.170 0.640 -5.869 1.00 0.00 C ATOM 14 O6 DG A 1 2.823 -0.400 -5.790 1.00 0.00 O ATOM 15 N1 DG A 1 0.792 0.591 -5.675 1.00 0.00 N ATOM 16 C2 DG A 1 -0.038 1.692 -5.728 1.00 0.00 C ATOM 17 N2 DG A 1 -1.329 1.480 -5.490 1.00 0.00 N ATOM 18 N3 DG A 1 0.391 2.935 -5.996 1.00 0.00 N ATOM 19 C4 DG A 1 1.739 3.009 -6.193 1.00 0.00 C ATOM 0 H5' DG A 1 4.521 7.816 -8.828 1.00 0.00 H new ATOM 0 H5'' DG A 1 4.534 6.175 -8.215 1.00 0.00 H new ATOM 0 H4' DG A 1 2.019 7.648 -9.051 1.00 0.00 H new ATOM 0 H3' DG A 1 3.348 8.517 -6.797 1.00 0.00 H new ATOM 0 H2' DG A 1 3.753 6.322 -5.839 1.00 0.00 H new ATOM 0 H2'' DG A 1 2.295 6.827 -5.009 1.00 0.00 H new ATOM 0 HO5' DG A 1 4.868 6.258 -10.508 1.00 0.00 H new ATOM 0 H1' DG A 1 0.911 5.493 -6.299 1.00 0.00 H new ATOM 0 H8 DG A 1 4.596 4.381 -6.756 1.00 0.00 H new ATOM 0 H1 DG A 1 0.369 -0.317 -5.481 1.00 0.00 H new ATOM 0 H21 DG A 1 -1.987 2.259 -5.516 1.00 0.00 H new ATOM 0 H22 DG A 1 -1.661 0.538 -5.281 1.00 0.00 H new ATOM 32 P DC A 2 1.003 9.392 -5.530 1.00 0.00 P ATOM 33 OP1 DC A 2 0.112 10.490 -5.969 1.00 0.00 O ATOM 34 OP2 DC A 2 2.265 9.711 -4.824 1.00 0.00 O ATOM 35 O5' DC A 2 0.153 8.361 -4.625 1.00 0.00 O ATOM 36 C5' DC A 2 -1.146 7.950 -5.017 1.00 0.00 C ATOM 37 C4' DC A 2 -1.751 6.925 -4.050 1.00 0.00 C ATOM 38 O4' DC A 2 -1.016 5.712 -4.089 1.00 0.00 O ATOM 39 C3' DC A 2 -1.797 7.402 -2.590 1.00 0.00 C ATOM 40 O3' DC A 2 -3.122 7.211 -2.109 1.00 0.00 O ATOM 41 C2' DC A 2 -0.771 6.487 -1.919 1.00 0.00 C ATOM 42 C1' DC A 2 -0.923 5.223 -2.764 1.00 0.00 C ATOM 43 N1 DC A 2 0.195 4.241 -2.664 1.00 0.00 N ATOM 44 C2 DC A 2 -0.105 2.882 -2.470 1.00 0.00 C ATOM 45 O2 DC A 2 -1.255 2.492 -2.272 1.00 0.00 O ATOM 46 N3 DC A 2 0.907 1.968 -2.534 1.00 0.00 N ATOM 47 C4 DC A 2 2.162 2.354 -2.773 1.00 0.00 C ATOM 48 N4 DC A 2 3.103 1.418 -2.864 1.00 0.00 N ATOM 49 C5 DC A 2 2.506 3.735 -2.955 1.00 0.00 C ATOM 50 C6 DC A 2 1.494 4.636 -2.890 1.00 0.00 C ATOM 0 H5' DC A 2 -1.102 7.520 -6.017 1.00 0.00 H new ATOM 0 H5'' DC A 2 -1.798 8.821 -5.074 1.00 0.00 H new ATOM 0 H4' DC A 2 -2.777 6.781 -4.389 1.00 0.00 H new ATOM 0 H3' DC A 2 -1.564 8.452 -2.415 1.00 0.00 H new ATOM 0 H2' DC A 2 0.239 6.895 -1.963 1.00 0.00 H new ATOM 0 H2'' DC A 2 -0.998 6.312 -0.867 1.00 0.00 H new ATOM 0 H1' DC A 2 -1.786 4.656 -2.416 1.00 0.00 H new ATOM 0 H41 DC A 2 4.071 1.684 -3.046 1.00 0.00 H new ATOM 0 H42 DC A 2 2.857 0.435 -2.752 1.00 0.00 H new ATOM 0 H5 DC A 2 3.525 4.043 -3.136 1.00 0.00 H new ATOM 0 H6 DC A 2 1.712 5.686 -3.018 1.00 0.00 H new ATOM 62 P DG A 3 -3.651 7.833 -0.712 1.00 0.00 P ATOM 63 OP1 DG A 3 -5.130 7.797 -0.732 1.00 0.00 O ATOM 64 OP2 DG A 3 -2.956 9.119 -0.475 1.00 0.00 O ATOM 65 O5' DG A 3 -3.125 6.769 0.378 1.00 0.00 O ATOM 66 C5' DG A 3 -3.722 5.492 0.530 1.00 0.00 C ATOM 67 C4' DG A 3 -2.900 4.608 1.477 1.00 0.00 C ATOM 68 O4' DG A 3 -1.676 4.243 0.846 1.00 0.00 O ATOM 69 C3' DG A 3 -2.549 5.318 2.801 1.00 0.00 C ATOM 70 O3' DG A 3 -2.669 4.452 3.915 1.00 0.00 O ATOM 71 C2' DG A 3 -1.073 5.638 2.601 1.00 0.00 C ATOM 72 C1' DG A 3 -0.645 4.416 1.797 1.00 0.00 C ATOM 73 N9 DG A 3 0.694 4.537 1.170 1.00 0.00 N ATOM 74 C8 DG A 3 1.443 5.663 0.927 1.00 0.00 C ATOM 75 N7 DG A 3 2.653 5.428 0.505 1.00 0.00 N ATOM 76 C5 DG A 3 2.726 4.038 0.466 1.00 0.00 C ATOM 77 C6 DG A 3 3.816 3.178 0.110 1.00 0.00 C ATOM 78 O6 DG A 3 4.948 3.486 -0.258 1.00 0.00 O ATOM 79 N1 DG A 3 3.490 1.828 0.212 1.00 0.00 N ATOM 80 C2 DG A 3 2.252 1.361 0.600 1.00 0.00 C ATOM 81 N2 DG A 3 2.103 0.040 0.625 1.00 0.00 N ATOM 82 N3 DG A 3 1.230 2.156 0.954 1.00 0.00 N ATOM 83 C4 DG A 3 1.526 3.485 0.860 1.00 0.00 C ATOM 0 H5' DG A 3 -3.806 5.008 -0.443 1.00 0.00 H new ATOM 0 H5'' DG A 3 -4.734 5.604 0.919 1.00 0.00 H new ATOM 0 H4' DG A 3 -3.515 3.737 1.703 1.00 0.00 H new ATOM 0 H3' DG A 3 -3.198 6.170 3.002 1.00 0.00 H new ATOM 0 H2' DG A 3 -0.918 6.570 2.057 1.00 0.00 H new ATOM 0 H2'' DG A 3 -0.534 5.726 3.544 1.00 0.00 H new ATOM 0 H1' DG A 3 -0.522 3.548 2.445 1.00 0.00 H new ATOM 0 H8 DG A 3 1.060 6.662 1.074 1.00 0.00 H new ATOM 0 H1 DG A 3 4.211 1.143 -0.014 1.00 0.00 H new ATOM 0 H21 DG A 3 1.210 -0.367 0.904 1.00 0.00 H new ATOM 0 H22 DG A 3 2.881 -0.566 0.366 1.00 0.00 H new ATOM 95 P DA A 4 -4.070 4.221 4.682 1.00 0.00 P ATOM 96 OP1 DA A 4 -5.183 4.273 3.705 1.00 0.00 O ATOM 97 OP2 DA A 4 -4.088 5.101 5.871 1.00 0.00 O ATOM 98 O5' DA A 4 -3.883 2.699 5.174 1.00 0.00 O ATOM 99 C5' DA A 4 -4.083 1.597 4.304 1.00 0.00 C ATOM 100 C4' DA A 4 -3.024 0.511 4.527 1.00 0.00 C ATOM 101 O4' DA A 4 -1.787 0.970 4.002 1.00 0.00 O ATOM 102 C3' DA A 4 -2.807 0.147 6.005 1.00 0.00 C ATOM 103 O3' DA A 4 -2.839 -1.266 6.133 1.00 0.00 O ATOM 104 C2' DA A 4 -1.439 0.773 6.294 1.00 0.00 C ATOM 105 C1' DA A 4 -0.760 0.697 4.929 1.00 0.00 C ATOM 106 N9 DA A 4 0.321 1.697 4.757 1.00 0.00 N ATOM 107 C8 DA A 4 0.264 3.058 4.941 1.00 0.00 C ATOM 108 N7 DA A 4 1.361 3.694 4.633 1.00 0.00 N ATOM 109 C5 DA A 4 2.219 2.676 4.224 1.00 0.00 C ATOM 110 C6 DA A 4 3.553 2.659 3.749 1.00 0.00 C ATOM 111 N6 DA A 4 4.280 3.764 3.565 1.00 0.00 N ATOM 112 N1 DA A 4 4.131 1.483 3.447 1.00 0.00 N ATOM 113 C2 DA A 4 3.413 0.369 3.594 1.00 0.00 C ATOM 114 N3 DA A 4 2.154 0.246 4.007 1.00 0.00 N ATOM 115 C4 DA A 4 1.600 1.453 4.311 1.00 0.00 C ATOM 0 H5' DA A 4 -4.046 1.937 3.269 1.00 0.00 H new ATOM 0 H5'' DA A 4 -5.076 1.178 4.467 1.00 0.00 H new ATOM 0 H4' DA A 4 -3.387 -0.385 4.024 1.00 0.00 H new ATOM 0 H3' DA A 4 -3.558 0.508 6.708 1.00 0.00 H new ATOM 0 H2' DA A 4 -1.527 1.800 6.649 1.00 0.00 H new ATOM 0 H2'' DA A 4 -0.889 0.219 7.055 1.00 0.00 H new ATOM 0 H1' DA A 4 -0.289 -0.277 4.801 1.00 0.00 H new ATOM 0 H8 DA A 4 -0.618 3.560 5.311 1.00 0.00 H new ATOM 0 H61 DA A 4 5.237 3.693 3.220 1.00 0.00 H new ATOM 0 H62 DA A 4 3.878 4.679 3.769 1.00 0.00 H new ATOM 0 H2 DA A 4 3.919 -0.552 3.346 1.00 0.00 H new ATOM 127 P DA A 5 -2.611 -2.035 7.537 1.00 0.00 P ATOM 128 OP1 DA A 5 -3.388 -3.294 7.511 1.00 0.00 O ATOM 129 OP2 DA A 5 -2.805 -1.081 8.653 1.00 0.00 O ATOM 130 O5' DA A 5 -1.043 -2.392 7.444 1.00 0.00 O ATOM 131 C5' DA A 5 -0.556 -3.274 6.448 1.00 0.00 C ATOM 132 C4' DA A 5 0.971 -3.350 6.476 1.00 0.00 C ATOM 133 O4' DA A 5 1.533 -2.084 6.163 1.00 0.00 O ATOM 134 C3' DA A 5 1.545 -3.794 7.832 1.00 0.00 C ATOM 135 O3' DA A 5 2.512 -4.826 7.680 1.00 0.00 O ATOM 136 C2' DA A 5 2.243 -2.528 8.318 1.00 0.00 C ATOM 137 C1' DA A 5 2.666 -1.921 6.986 1.00 0.00 C ATOM 138 N9 DA A 5 3.059 -0.500 7.097 1.00 0.00 N ATOM 139 C8 DA A 5 2.321 0.566 7.552 1.00 0.00 C ATOM 140 N7 DA A 5 2.953 1.707 7.522 1.00 0.00 N ATOM 141 C5 DA A 5 4.203 1.378 7.001 1.00 0.00 C ATOM 142 C6 DA A 5 5.358 2.132 6.688 1.00 0.00 C ATOM 143 N6 DA A 5 5.439 3.456 6.853 1.00 0.00 N ATOM 144 N1 DA A 5 6.440 1.503 6.191 1.00 0.00 N ATOM 145 C2 DA A 5 6.377 0.186 6.002 1.00 0.00 C ATOM 146 N3 DA A 5 5.361 -0.640 6.248 1.00 0.00 N ATOM 147 C4 DA A 5 4.282 0.028 6.752 1.00 0.00 C ATOM 0 H5' DA A 5 -0.888 -2.937 5.466 1.00 0.00 H new ATOM 0 H5'' DA A 5 -0.975 -4.268 6.602 1.00 0.00 H new ATOM 0 H4' DA A 5 1.236 -4.103 5.734 1.00 0.00 H new ATOM 0 H3' DA A 5 0.781 -4.187 8.502 1.00 0.00 H new ATOM 0 H2' DA A 5 1.575 -1.874 8.879 1.00 0.00 H new ATOM 0 H2'' DA A 5 3.093 -2.745 8.964 1.00 0.00 H new ATOM 0 H1' DA A 5 3.556 -2.409 6.587 1.00 0.00 H new ATOM 0 H8 DA A 5 1.305 0.468 7.904 1.00 0.00 H new ATOM 0 H61 DA A 5 6.298 3.949 6.610 1.00 0.00 H new ATOM 0 H62 DA A 5 4.641 3.974 7.222 1.00 0.00 H new ATOM 0 H2 DA A 5 7.266 -0.273 5.596 1.00 0.00 H new ATOM 159 P DA A 6 2.097 -6.389 7.595 1.00 0.00 P ATOM 160 OP1 DA A 6 0.636 -6.497 7.398 1.00 0.00 O ATOM 161 OP2 DA A 6 2.718 -7.062 8.757 1.00 0.00 O ATOM 162 O5' DA A 6 2.850 -6.938 6.266 1.00 0.00 O ATOM 163 C5' DA A 6 2.558 -6.520 4.939 1.00 0.00 C ATOM 164 C4' DA A 6 1.176 -6.978 4.426 1.00 0.00 C ATOM 165 O4' DA A 6 0.298 -5.856 4.365 1.00 0.00 O ATOM 166 C3' DA A 6 1.243 -7.565 3.009 1.00 0.00 C ATOM 167 O3' DA A 6 0.254 -8.577 2.875 1.00 0.00 O ATOM 168 C2' DA A 6 0.972 -6.326 2.162 1.00 0.00 C ATOM 169 C1' DA A 6 -0.060 -5.594 3.018 1.00 0.00 C ATOM 170 N9 DA A 6 -0.082 -4.138 2.728 1.00 0.00 N ATOM 171 C8 DA A 6 0.951 -3.236 2.808 1.00 0.00 C ATOM 172 N7 DA A 6 0.662 -2.045 2.364 1.00 0.00 N ATOM 173 C5 DA A 6 -0.671 -2.147 1.977 1.00 0.00 C ATOM 174 C6 DA A 6 -1.594 -1.235 1.406 1.00 0.00 C ATOM 175 N6 DA A 6 -1.301 0.033 1.102 1.00 0.00 N ATOM 176 N1 DA A 6 -2.842 -1.658 1.135 1.00 0.00 N ATOM 177 C2 DA A 6 -3.163 -2.920 1.418 1.00 0.00 C ATOM 178 N3 DA A 6 -2.400 -3.871 1.950 1.00 0.00 N ATOM 179 C4 DA A 6 -1.140 -3.420 2.210 1.00 0.00 C ATOM 0 H5' DA A 6 3.328 -6.905 4.270 1.00 0.00 H new ATOM 0 H5'' DA A 6 2.609 -5.432 4.892 1.00 0.00 H new ATOM 0 H4' DA A 6 0.823 -7.743 5.117 1.00 0.00 H new ATOM 0 H3' DA A 6 2.176 -8.056 2.731 1.00 0.00 H new ATOM 0 H2' DA A 6 1.872 -5.731 2.005 1.00 0.00 H new ATOM 0 H2'' DA A 6 0.582 -6.580 1.176 1.00 0.00 H new ATOM 0 H1' DA A 6 -1.070 -5.944 2.803 1.00 0.00 H new ATOM 0 H8 DA A 6 1.922 -3.492 3.206 1.00 0.00 H new ATOM 0 H61 DA A 6 -2.014 0.637 0.692 1.00 0.00 H new ATOM 0 H62 DA A 6 -0.365 0.397 1.280 1.00 0.00 H new ATOM 0 H2 DA A 6 -4.177 -3.209 1.184 1.00 0.00 H new ATOM 191 P DG A 7 0.111 -9.500 1.551 1.00 0.00 P ATOM 192 OP1 DG A 7 -0.622 -10.731 1.923 1.00 0.00 O ATOM 193 OP2 DG A 7 1.436 -9.607 0.900 1.00 0.00 O ATOM 194 O5' DG A 7 -0.841 -8.614 0.600 1.00 0.00 O ATOM 195 C5' DG A 7 -2.180 -8.324 0.962 1.00 0.00 C ATOM 196 C4' DG A 7 -2.835 -7.387 -0.058 1.00 0.00 C ATOM 197 O4' DG A 7 -2.144 -6.145 -0.064 1.00 0.00 O ATOM 198 C3' DG A 7 -2.825 -7.950 -1.487 1.00 0.00 C ATOM 199 O3' DG A 7 -4.119 -7.800 -2.054 1.00 0.00 O ATOM 200 C2' DG A 7 -1.754 -7.090 -2.153 1.00 0.00 C ATOM 201 C1' DG A 7 -1.887 -5.766 -1.402 1.00 0.00 C ATOM 202 N9 DG A 7 -0.668 -4.921 -1.463 1.00 0.00 N ATOM 203 C8 DG A 7 0.643 -5.306 -1.317 1.00 0.00 C ATOM 204 N7 DG A 7 1.509 -4.342 -1.456 1.00 0.00 N ATOM 205 C5 DG A 7 0.722 -3.221 -1.708 1.00 0.00 C ATOM 206 C6 DG A 7 1.107 -1.867 -1.974 1.00 0.00 C ATOM 207 O6 DG A 7 2.243 -1.400 -2.055 1.00 0.00 O ATOM 208 N1 DG A 7 0.016 -1.026 -2.170 1.00 0.00 N ATOM 209 C2 DG A 7 -1.295 -1.452 -2.158 1.00 0.00 C ATOM 210 N2 DG A 7 -2.224 -0.518 -2.363 1.00 0.00 N ATOM 211 N3 DG A 7 -1.667 -2.727 -1.950 1.00 0.00 N ATOM 212 C4 DG A 7 -0.614 -3.565 -1.715 1.00 0.00 C ATOM 0 H5' DG A 7 -2.202 -7.864 1.950 1.00 0.00 H new ATOM 0 H5'' DG A 7 -2.751 -9.250 1.029 1.00 0.00 H new ATOM 0 H4' DG A 7 -3.875 -7.269 0.246 1.00 0.00 H new ATOM 0 H3' DG A 7 -2.604 -9.013 -1.584 1.00 0.00 H new ATOM 0 H2' DG A 7 -0.759 -7.522 -2.043 1.00 0.00 H new ATOM 0 H2'' DG A 7 -1.934 -6.971 -3.222 1.00 0.00 H new ATOM 0 H1' DG A 7 -2.672 -5.155 -1.849 1.00 0.00 H new ATOM 0 H8 DG A 7 0.932 -6.325 -1.104 1.00 0.00 H new ATOM 0 H1 DG A 7 0.197 -0.035 -2.332 1.00 0.00 H new ATOM 0 H21 DG A 7 -3.212 -0.773 -2.365 1.00 0.00 H new ATOM 0 H22 DG A 7 -1.947 0.451 -2.517 1.00 0.00 H new ATOM 224 P DC A 8 -4.502 -8.294 -3.549 1.00 0.00 P ATOM 225 OP1 DC A 8 -5.890 -8.808 -3.532 1.00 0.00 O ATOM 226 OP2 DC A 8 -3.413 -9.144 -4.083 1.00 0.00 O ATOM 227 O5' DC A 8 -4.490 -6.905 -4.364 1.00 0.00 O ATOM 228 C5' DC A 8 -5.468 -5.908 -4.120 1.00 0.00 C ATOM 229 C4' DC A 8 -5.230 -4.671 -4.990 1.00 0.00 C ATOM 230 O4' DC A 8 -3.994 -4.078 -4.622 1.00 0.00 O ATOM 231 C3' DC A 8 -5.171 -4.992 -6.494 1.00 0.00 C ATOM 232 O3' DC A 8 -5.924 -4.056 -7.244 1.00 0.00 O ATOM 233 C2' DC A 8 -3.686 -4.844 -6.808 1.00 0.00 C ATOM 234 C1' DC A 8 -3.290 -3.760 -5.803 1.00 0.00 C ATOM 235 N1 DC A 8 -1.827 -3.685 -5.537 1.00 0.00 N ATOM 236 C2 DC A 8 -1.161 -2.468 -5.730 1.00 0.00 C ATOM 237 O2 DC A 8 -1.753 -1.464 -6.123 1.00 0.00 O ATOM 238 N3 DC A 8 0.179 -2.405 -5.490 1.00 0.00 N ATOM 239 C4 DC A 8 0.853 -3.477 -5.065 1.00 0.00 C ATOM 240 N4 DC A 8 2.155 -3.342 -4.829 1.00 0.00 N ATOM 241 C5 DC A 8 0.200 -4.737 -4.856 1.00 0.00 C ATOM 242 C6 DC A 8 -1.132 -4.790 -5.101 1.00 0.00 C ATOM 0 H5' DC A 8 -5.447 -5.625 -3.068 1.00 0.00 H new ATOM 0 H5'' DC A 8 -6.460 -6.312 -4.322 1.00 0.00 H new ATOM 0 H4' DC A 8 -6.073 -4.001 -4.822 1.00 0.00 H new ATOM 0 H3' DC A 8 -5.580 -5.972 -6.739 1.00 0.00 H new ATOM 0 H2' DC A 8 -3.136 -5.772 -6.653 1.00 0.00 H new ATOM 0 H2'' DC A 8 -3.510 -4.537 -7.839 1.00 0.00 H new ATOM 0 HO3' DC A 8 -5.869 -4.280 -8.196 1.00 0.00 H new ATOM 0 H1' DC A 8 -3.540 -2.777 -6.202 1.00 0.00 H new ATOM 0 H41 DC A 8 2.700 -4.141 -4.503 1.00 0.00 H new ATOM 0 H42 DC A 8 2.609 -2.440 -4.974 1.00 0.00 H new ATOM 0 H5 DC A 8 0.746 -5.605 -4.518 1.00 0.00 H new ATOM 0 H6 DC A 8 -1.660 -5.720 -4.951 1.00 0.00 H new TER 255 DC A 8