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 4.436 7.918 -9.436 1.00 0.00 O ATOM 2 C5' DG A 1 3.908 6.688 -8.979 1.00 0.00 C ATOM 3 C4' DG A 1 2.523 6.886 -8.346 1.00 0.00 C ATOM 4 O4' DG A 1 1.957 5.610 -8.086 1.00 0.00 O ATOM 5 C3' DG A 1 2.572 7.625 -7.004 1.00 0.00 C ATOM 6 O3' DG A 1 1.344 8.310 -6.822 1.00 0.00 O ATOM 7 C2' DG A 1 2.786 6.470 -6.028 1.00 0.00 C ATOM 8 C1' DG A 1 1.997 5.340 -6.692 1.00 0.00 C ATOM 9 N9 DG A 1 2.583 3.995 -6.475 1.00 0.00 N ATOM 10 C8 DG A 1 3.896 3.600 -6.566 1.00 0.00 C ATOM 11 N7 DG A 1 4.089 2.324 -6.381 1.00 0.00 N ATOM 12 C5 DG A 1 2.811 1.826 -6.136 1.00 0.00 C ATOM 13 C6 DG A 1 2.375 0.490 -5.857 1.00 0.00 C ATOM 14 O6 DG A 1 3.050 -0.536 -5.781 1.00 0.00 O ATOM 15 N1 DG A 1 1.002 0.408 -5.648 1.00 0.00 N ATOM 16 C2 DG A 1 0.144 1.487 -5.697 1.00 0.00 C ATOM 17 N2 DG A 1 -1.141 1.244 -5.451 1.00 0.00 N ATOM 18 N3 DG A 1 0.540 2.741 -5.971 1.00 0.00 N ATOM 19 C4 DG A 1 1.884 2.847 -6.179 1.00 0.00 C ATOM 0 H5' DG A 1 4.586 6.246 -8.249 1.00 0.00 H new ATOM 0 H5'' DG A 1 3.835 5.988 -9.811 1.00 0.00 H new ATOM 0 H4' DG A 1 1.940 7.480 -9.050 1.00 0.00 H new ATOM 0 H3' DG A 1 3.340 8.390 -6.894 1.00 0.00 H new ATOM 0 H2' DG A 1 3.841 6.220 -5.917 1.00 0.00 H new ATOM 0 H2'' DG A 1 2.407 6.702 -5.033 1.00 0.00 H new ATOM 0 HO5' DG A 1 5.319 7.767 -9.834 1.00 0.00 H new ATOM 0 H1' DG A 1 1.005 5.315 -6.241 1.00 0.00 H new ATOM 0 H8 DG A 1 4.701 4.289 -6.774 1.00 0.00 H new ATOM 0 H1 DG A 1 0.604 -0.509 -5.445 1.00 0.00 H new ATOM 0 H21 DG A 1 -1.818 2.007 -5.474 1.00 0.00 H new ATOM 0 H22 DG A 1 -1.449 0.295 -5.239 1.00 0.00 H new ATOM 32 P DC A 2 1.033 9.228 -5.527 1.00 0.00 P ATOM 33 OP1 DC A 2 0.168 10.347 -5.963 1.00 0.00 O ATOM 34 OP2 DC A 2 2.308 9.515 -4.832 1.00 0.00 O ATOM 35 O5' DC A 2 0.163 8.225 -4.608 1.00 0.00 O ATOM 36 C5' DC A 2 -1.161 7.870 -4.970 1.00 0.00 C ATOM 37 C4' DC A 2 -1.791 6.875 -3.989 1.00 0.00 C ATOM 38 O4' DC A 2 -1.088 5.644 -4.026 1.00 0.00 O ATOM 39 C3' DC A 2 -1.815 7.368 -2.533 1.00 0.00 C ATOM 40 O3' DC A 2 -3.132 7.189 -2.027 1.00 0.00 O ATOM 41 C2' DC A 2 -0.783 6.455 -1.867 1.00 0.00 C ATOM 42 C1' DC A 2 -0.950 5.182 -2.697 1.00 0.00 C ATOM 43 N1 DC A 2 0.182 4.212 -2.626 1.00 0.00 N ATOM 44 C2 DC A 2 -0.101 2.848 -2.445 1.00 0.00 C ATOM 45 O2 DC A 2 -1.245 2.441 -2.244 1.00 0.00 O ATOM 46 N3 DC A 2 0.922 1.948 -2.522 1.00 0.00 N ATOM 47 C4 DC A 2 2.171 2.351 -2.769 1.00 0.00 C ATOM 48 N4 DC A 2 3.122 1.427 -2.864 1.00 0.00 N ATOM 49 C5 DC A 2 2.495 3.738 -2.948 1.00 0.00 C ATOM 50 C6 DC A 2 1.473 4.625 -2.868 1.00 0.00 C ATOM 0 H5' DC A 2 -1.157 7.436 -5.970 1.00 0.00 H new ATOM 0 H5'' DC A 2 -1.775 8.769 -5.015 1.00 0.00 H new ATOM 0 H4' DC A 2 -2.824 6.757 -4.315 1.00 0.00 H new ATOM 0 H3' DC A 2 -1.577 8.420 -2.376 1.00 0.00 H new ATOM 0 H2' DC A 2 0.227 6.859 -1.929 1.00 0.00 H new ATOM 0 H2'' DC A 2 -0.997 6.291 -0.811 1.00 0.00 H new ATOM 0 H1' DC A 2 -1.800 4.620 -2.311 1.00 0.00 H new ATOM 0 H41 DC A 2 4.085 1.704 -3.052 1.00 0.00 H new ATOM 0 H42 DC A 2 2.888 0.441 -2.749 1.00 0.00 H new ATOM 0 H5 DC A 2 3.508 4.061 -3.138 1.00 0.00 H new ATOM 0 H6 DC A 2 1.676 5.678 -2.997 1.00 0.00 H new ATOM 62 P DG A 3 -3.640 7.845 -0.638 1.00 0.00 P ATOM 63 OP1 DG A 3 -5.120 7.831 -0.642 1.00 0.00 O ATOM 64 OP2 DG A 3 -2.925 9.126 -0.431 1.00 0.00 O ATOM 65 O5' DG A 3 -3.120 6.799 0.471 1.00 0.00 O ATOM 66 C5' DG A 3 -3.740 5.536 0.661 1.00 0.00 C ATOM 67 C4' DG A 3 -2.928 4.662 1.626 1.00 0.00 C ATOM 68 O4' DG A 3 -1.705 4.284 1.003 1.00 0.00 O ATOM 69 C3' DG A 3 -2.579 5.388 2.940 1.00 0.00 C ATOM 70 O3' DG A 3 -2.677 4.531 4.065 1.00 0.00 O ATOM 71 C2' DG A 3 -1.111 5.726 2.728 1.00 0.00 C ATOM 72 C1' DG A 3 -0.668 4.496 1.939 1.00 0.00 C ATOM 73 N9 DG A 3 0.660 4.630 1.293 1.00 0.00 N ATOM 74 C8 DG A 3 1.415 5.758 1.077 1.00 0.00 C ATOM 75 N7 DG A 3 2.616 5.526 0.624 1.00 0.00 N ATOM 76 C5 DG A 3 2.674 4.136 0.537 1.00 0.00 C ATOM 77 C6 DG A 3 3.751 3.280 0.137 1.00 0.00 C ATOM 78 O6 DG A 3 4.880 3.590 -0.238 1.00 0.00 O ATOM 79 N1 DG A 3 3.416 1.930 0.202 1.00 0.00 N ATOM 80 C2 DG A 3 2.179 1.460 0.593 1.00 0.00 C ATOM 81 N2 DG A 3 2.018 0.141 0.575 1.00 0.00 N ATOM 82 N3 DG A 3 1.170 2.252 0.987 1.00 0.00 N ATOM 83 C4 DG A 3 1.476 3.581 0.933 1.00 0.00 C ATOM 0 H5' DG A 3 -3.840 5.028 -0.298 1.00 0.00 H new ATOM 0 H5'' DG A 3 -4.747 5.677 1.053 1.00 0.00 H new ATOM 0 H4' DG A 3 -3.548 3.798 1.865 1.00 0.00 H new ATOM 0 H3' DG A 3 -3.241 6.232 3.136 1.00 0.00 H new ATOM 0 H2' DG A 3 -0.973 6.652 2.169 1.00 0.00 H new ATOM 0 H2'' DG A 3 -0.569 5.836 3.667 1.00 0.00 H new ATOM 0 H1' DG A 3 -0.521 3.644 2.603 1.00 0.00 H new ATOM 0 H8 DG A 3 1.044 6.755 1.267 1.00 0.00 H new ATOM 0 H1 DG A 3 4.128 1.247 -0.055 1.00 0.00 H new ATOM 0 H21 DG A 3 1.126 -0.268 0.853 1.00 0.00 H new ATOM 0 H22 DG A 3 2.787 -0.463 0.283 1.00 0.00 H new ATOM 95 P DA A 4 -4.063 4.290 4.854 1.00 0.00 P ATOM 96 OP1 DA A 4 -5.191 4.343 3.898 1.00 0.00 O ATOM 97 OP2 DA A 4 -4.064 5.163 6.048 1.00 0.00 O ATOM 98 O5' DA A 4 -3.860 2.767 5.338 1.00 0.00 O ATOM 99 C5' DA A 4 -4.106 1.665 4.479 1.00 0.00 C ATOM 100 C4' DA A 4 -3.073 0.550 4.688 1.00 0.00 C ATOM 101 O4' DA A 4 -1.836 0.976 4.138 1.00 0.00 O ATOM 102 C3' DA A 4 -2.840 0.180 6.161 1.00 0.00 C ATOM 103 O3' DA A 4 -2.856 -1.235 6.277 1.00 0.00 O ATOM 104 C2' DA A 4 -1.481 0.821 6.441 1.00 0.00 C ATOM 105 C1' DA A 4 -0.805 0.746 5.076 1.00 0.00 C ATOM 106 N9 DA A 4 0.249 1.772 4.886 1.00 0.00 N ATOM 107 C8 DA A 4 0.182 3.126 5.118 1.00 0.00 C ATOM 108 N7 DA A 4 1.259 3.785 4.794 1.00 0.00 N ATOM 109 C5 DA A 4 2.114 2.794 4.319 1.00 0.00 C ATOM 110 C6 DA A 4 3.431 2.813 3.799 1.00 0.00 C ATOM 111 N6 DA A 4 4.140 3.932 3.631 1.00 0.00 N ATOM 112 N1 DA A 4 4.011 1.655 3.435 1.00 0.00 N ATOM 113 C2 DA A 4 3.312 0.528 3.564 1.00 0.00 C ATOM 114 N3 DA A 4 2.070 0.373 4.016 1.00 0.00 N ATOM 115 C4 DA A 4 1.512 1.561 4.384 1.00 0.00 C ATOM 0 H5' DA A 4 -4.079 1.998 3.441 1.00 0.00 H new ATOM 0 H5'' DA A 4 -5.107 1.275 4.663 1.00 0.00 H new ATOM 0 H4' DA A 4 -3.469 -0.339 4.196 1.00 0.00 H new ATOM 0 H3' DA A 4 -3.587 0.526 6.875 1.00 0.00 H new ATOM 0 H2' DA A 4 -1.579 1.849 6.791 1.00 0.00 H new ATOM 0 H2'' DA A 4 -0.923 0.277 7.203 1.00 0.00 H new ATOM 0 H1' DA A 4 -0.311 -0.219 4.966 1.00 0.00 H new ATOM 0 H8 DA A 4 -0.692 3.604 5.535 1.00 0.00 H new ATOM 0 H61 DA A 4 5.086 3.884 3.252 1.00 0.00 H new ATOM 0 H62 DA A 4 3.736 4.834 3.882 1.00 0.00 H new ATOM 0 H2 DA A 4 3.819 -0.377 3.263 1.00 0.00 H new ATOM 127 P DA A 5 -2.579 -2.019 7.666 1.00 0.00 P ATOM 128 OP1 DA A 5 -3.350 -3.281 7.651 1.00 0.00 O ATOM 129 OP2 DA A 5 -2.741 -1.076 8.798 1.00 0.00 O ATOM 130 O5' DA A 5 -1.013 -2.365 7.516 1.00 0.00 O ATOM 131 C5' DA A 5 -0.558 -3.237 6.497 1.00 0.00 C ATOM 132 C4' DA A 5 0.970 -3.315 6.473 1.00 0.00 C ATOM 133 O4' DA A 5 1.525 -2.048 6.149 1.00 0.00 O ATOM 134 C3' DA A 5 1.590 -3.768 7.807 1.00 0.00 C ATOM 135 O3' DA A 5 2.553 -4.795 7.619 1.00 0.00 O ATOM 136 C2' DA A 5 2.303 -2.505 8.274 1.00 0.00 C ATOM 137 C1' DA A 5 2.691 -1.903 6.930 1.00 0.00 C ATOM 138 N9 DA A 5 3.119 -0.492 7.030 1.00 0.00 N ATOM 139 C8 DA A 5 2.433 0.587 7.536 1.00 0.00 C ATOM 140 N7 DA A 5 3.095 1.710 7.497 1.00 0.00 N ATOM 141 C5 DA A 5 4.310 1.355 6.913 1.00 0.00 C ATOM 142 C6 DA A 5 5.472 2.081 6.560 1.00 0.00 C ATOM 143 N6 DA A 5 5.605 3.397 6.750 1.00 0.00 N ATOM 144 N1 DA A 5 6.510 1.432 5.998 1.00 0.00 N ATOM 145 C2 DA A 5 6.396 0.123 5.784 1.00 0.00 C ATOM 146 N3 DA A 5 5.370 -0.678 6.064 1.00 0.00 N ATOM 147 C4 DA A 5 4.337 0.009 6.633 1.00 0.00 C ATOM 0 H5' DA A 5 -0.922 -2.890 5.530 1.00 0.00 H new ATOM 0 H5'' DA A 5 -0.973 -4.233 6.655 1.00 0.00 H new ATOM 0 H4' DA A 5 1.207 -4.064 5.717 1.00 0.00 H new ATOM 0 H3' DA A 5 0.848 -4.168 8.498 1.00 0.00 H new ATOM 0 H2' DA A 5 1.652 -1.849 8.851 1.00 0.00 H new ATOM 0 H2'' DA A 5 3.170 -2.723 8.898 1.00 0.00 H new ATOM 0 H1' DA A 5 3.557 -2.403 6.496 1.00 0.00 H new ATOM 0 H8 DA A 5 1.431 0.511 7.932 1.00 0.00 H new ATOM 0 H61 DA A 5 6.467 3.867 6.475 1.00 0.00 H new ATOM 0 H62 DA A 5 4.844 3.931 7.170 1.00 0.00 H new ATOM 0 H2 DA A 5 7.249 -0.352 5.322 1.00 0.00 H new ATOM 159 P DA A 6 2.141 -6.359 7.523 1.00 0.00 P ATOM 160 OP1 DA A 6 0.678 -6.468 7.343 1.00 0.00 O ATOM 161 OP2 DA A 6 2.781 -7.045 8.668 1.00 0.00 O ATOM 162 O5' DA A 6 2.881 -6.884 6.177 1.00 0.00 O ATOM 163 C5' DA A 6 2.567 -6.449 4.859 1.00 0.00 C ATOM 164 C4' DA A 6 1.184 -6.921 4.360 1.00 0.00 C ATOM 165 O4' DA A 6 0.294 -5.809 4.310 1.00 0.00 O ATOM 166 C3' DA A 6 1.242 -7.505 2.943 1.00 0.00 C ATOM 167 O3' DA A 6 0.250 -8.518 2.817 1.00 0.00 O ATOM 168 C2' DA A 6 0.963 -6.266 2.100 1.00 0.00 C ATOM 169 C1' DA A 6 -0.063 -5.537 2.964 1.00 0.00 C ATOM 170 N9 DA A 6 -0.084 -4.078 2.689 1.00 0.00 N ATOM 171 C8 DA A 6 0.944 -3.175 2.798 1.00 0.00 C ATOM 172 N7 DA A 6 0.651 -1.974 2.386 1.00 0.00 N ATOM 173 C5 DA A 6 -0.678 -2.072 1.989 1.00 0.00 C ATOM 174 C6 DA A 6 -1.605 -1.148 1.443 1.00 0.00 C ATOM 175 N6 DA A 6 -1.323 0.133 1.189 1.00 0.00 N ATOM 176 N1 DA A 6 -2.848 -1.572 1.147 1.00 0.00 N ATOM 177 C2 DA A 6 -3.160 -2.845 1.384 1.00 0.00 C ATOM 178 N3 DA A 6 -2.394 -3.808 1.892 1.00 0.00 N ATOM 179 C4 DA A 6 -1.140 -3.354 2.179 1.00 0.00 C ATOM 0 H5' DA A 6 3.333 -6.812 4.174 1.00 0.00 H new ATOM 0 H5'' DA A 6 2.602 -5.360 4.828 1.00 0.00 H new ATOM 0 H4' DA A 6 0.847 -7.691 5.054 1.00 0.00 H new ATOM 0 H3' DA A 6 2.173 -7.994 2.657 1.00 0.00 H new ATOM 0 H2' DA A 6 1.861 -5.669 1.937 1.00 0.00 H new ATOM 0 H2'' DA A 6 0.566 -6.519 1.117 1.00 0.00 H new ATOM 0 H1' DA A 6 -1.072 -5.885 2.745 1.00 0.00 H new ATOM 0 H8 DA A 6 1.914 -3.438 3.192 1.00 0.00 H new ATOM 0 H61 DA A 6 -2.038 0.744 0.795 1.00 0.00 H new ATOM 0 H62 DA A 6 -0.392 0.500 1.389 1.00 0.00 H new ATOM 0 H2 DA A 6 -4.169 -3.135 1.130 1.00 0.00 H new ATOM 191 P DG A 7 0.097 -9.441 1.495 1.00 0.00 P ATOM 192 OP1 DG A 7 -0.625 -10.675 1.875 1.00 0.00 O ATOM 193 OP2 DG A 7 1.415 -9.543 0.829 1.00 0.00 O ATOM 194 O5' DG A 7 -0.868 -8.561 0.554 1.00 0.00 O ATOM 195 C5' DG A 7 -2.209 -8.285 0.922 1.00 0.00 C ATOM 196 C4' DG A 7 -2.886 -7.367 -0.104 1.00 0.00 C ATOM 197 O4' DG A 7 -2.217 -6.114 -0.123 1.00 0.00 O ATOM 198 C3' DG A 7 -2.865 -7.944 -1.528 1.00 0.00 C ATOM 199 O3' DG A 7 -4.142 -7.766 -2.127 1.00 0.00 O ATOM 200 C2' DG A 7 -1.763 -7.112 -2.180 1.00 0.00 C ATOM 201 C1' DG A 7 -1.915 -5.771 -1.461 1.00 0.00 C ATOM 202 N9 DG A 7 -0.696 -4.926 -1.509 1.00 0.00 N ATOM 203 C8 DG A 7 0.617 -5.309 -1.384 1.00 0.00 C ATOM 204 N7 DG A 7 1.480 -4.342 -1.516 1.00 0.00 N ATOM 205 C5 DG A 7 0.686 -3.220 -1.742 1.00 0.00 C ATOM 206 C6 DG A 7 1.064 -1.860 -1.993 1.00 0.00 C ATOM 207 O6 DG A 7 2.197 -1.388 -2.079 1.00 0.00 O ATOM 208 N1 DG A 7 -0.032 -1.019 -2.162 1.00 0.00 N ATOM 209 C2 DG A 7 -1.343 -1.448 -2.135 1.00 0.00 C ATOM 210 N2 DG A 7 -2.276 -0.514 -2.302 1.00 0.00 N ATOM 211 N3 DG A 7 -1.706 -2.728 -1.944 1.00 0.00 N ATOM 212 C4 DG A 7 -0.649 -3.566 -1.739 1.00 0.00 C ATOM 0 H5' DG A 7 -2.230 -7.815 1.905 1.00 0.00 H new ATOM 0 H5'' DG A 7 -2.766 -9.218 1.003 1.00 0.00 H new ATOM 0 H4' DG A 7 -3.927 -7.264 0.201 1.00 0.00 H new ATOM 0 H3' DG A 7 -2.670 -9.013 -1.608 1.00 0.00 H new ATOM 0 H2' DG A 7 -0.776 -7.549 -2.026 1.00 0.00 H new ATOM 0 H2'' DG A 7 -1.905 -7.017 -3.256 1.00 0.00 H new ATOM 0 H1' DG A 7 -2.686 -5.171 -1.945 1.00 0.00 H new ATOM 0 H8 DG A 7 0.911 -6.330 -1.192 1.00 0.00 H new ATOM 0 H1 DG A 7 0.145 -0.026 -2.315 1.00 0.00 H new ATOM 0 H21 DG A 7 -3.263 -0.771 -2.292 1.00 0.00 H new ATOM 0 H22 DG A 7 -2.004 0.459 -2.440 1.00 0.00 H new ATOM 224 P DC A 8 -4.510 -8.294 -3.616 1.00 0.00 P ATOM 225 OP1 DC A 8 -5.900 -8.802 -3.601 1.00 0.00 O ATOM 226 OP2 DC A 8 -3.419 -9.162 -4.113 1.00 0.00 O ATOM 227 O5' DC A 8 -4.483 -6.930 -4.474 1.00 0.00 O ATOM 228 C5' DC A 8 -5.481 -5.939 -4.300 1.00 0.00 C ATOM 229 C4' DC A 8 -5.247 -4.739 -5.223 1.00 0.00 C ATOM 230 O4' DC A 8 -4.033 -4.105 -4.852 1.00 0.00 O ATOM 231 C3' DC A 8 -5.142 -5.130 -6.707 1.00 0.00 C ATOM 232 O3' DC A 8 -5.879 -4.235 -7.522 1.00 0.00 O ATOM 233 C2' DC A 8 -3.651 -4.984 -6.986 1.00 0.00 C ATOM 234 C1' DC A 8 -3.289 -3.851 -6.025 1.00 0.00 C ATOM 235 N1 DC A 8 -1.835 -3.772 -5.709 1.00 0.00 N ATOM 236 C2 DC A 8 -1.143 -2.583 -5.969 1.00 0.00 C ATOM 237 O2 DC A 8 -1.702 -1.608 -6.469 1.00 0.00 O ATOM 238 N3 DC A 8 0.183 -2.515 -5.668 1.00 0.00 N ATOM 239 C4 DC A 8 0.821 -3.558 -5.127 1.00 0.00 C ATOM 240 N4 DC A 8 2.111 -3.419 -4.833 1.00 0.00 N ATOM 241 C5 DC A 8 0.142 -4.793 -4.858 1.00 0.00 C ATOM 242 C6 DC A 8 -1.179 -4.850 -5.161 1.00 0.00 C ATOM 0 H5' DC A 8 -5.487 -5.606 -3.262 1.00 0.00 H new ATOM 0 H5'' DC A 8 -6.462 -6.369 -4.502 1.00 0.00 H new ATOM 0 H4' DC A 8 -6.108 -4.080 -5.111 1.00 0.00 H new ATOM 0 H3' DC A 8 -5.537 -6.124 -6.916 1.00 0.00 H new ATOM 0 H2' DC A 8 -3.099 -5.899 -6.772 1.00 0.00 H new ATOM 0 H2'' DC A 8 -3.448 -4.725 -8.025 1.00 0.00 H new ATOM 0 HO3' DC A 8 -5.795 -4.503 -8.461 1.00 0.00 H new ATOM 0 H1' DC A 8 -3.524 -2.890 -6.484 1.00 0.00 H new ATOM 0 H41 DC A 8 2.626 -4.196 -4.419 1.00 0.00 H new ATOM 0 H42 DC A 8 2.585 -2.535 -5.021 1.00 0.00 H new ATOM 0 H5 DC A 8 0.660 -5.640 -4.433 1.00 0.00 H new ATOM 0 H6 DC A 8 -1.727 -5.760 -4.968 1.00 0.00 H new TER 255 DC A 8