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 4.563 7.942 -9.322 1.00 0.00 O ATOM 2 C5' DG A 1 3.949 6.748 -8.883 1.00 0.00 C ATOM 3 C4' DG A 1 2.554 7.027 -8.304 1.00 0.00 C ATOM 4 O4' DG A 1 1.904 5.789 -8.059 1.00 0.00 O ATOM 5 C3' DG A 1 2.590 7.766 -6.963 1.00 0.00 C ATOM 6 O3' DG A 1 1.378 8.492 -6.827 1.00 0.00 O ATOM 7 C2' DG A 1 2.734 6.605 -5.982 1.00 0.00 C ATOM 8 C1' DG A 1 1.925 5.502 -6.668 1.00 0.00 C ATOM 9 N9 DG A 1 2.478 4.142 -6.457 1.00 0.00 N ATOM 10 C8 DG A 1 3.781 3.716 -6.530 1.00 0.00 C ATOM 11 N7 DG A 1 3.942 2.435 -6.359 1.00 0.00 N ATOM 12 C5 DG A 1 2.649 1.966 -6.140 1.00 0.00 C ATOM 13 C6 DG A 1 2.178 0.635 -5.884 1.00 0.00 C ATOM 14 O6 DG A 1 2.831 -0.405 -5.814 1.00 0.00 O ATOM 15 N1 DG A 1 0.800 0.584 -5.695 1.00 0.00 N ATOM 16 C2 DG A 1 -0.030 1.685 -5.742 1.00 0.00 C ATOM 17 N2 DG A 1 -1.323 1.471 -5.511 1.00 0.00 N ATOM 18 N3 DG A 1 0.398 2.930 -5.996 1.00 0.00 N ATOM 19 C4 DG A 1 1.747 3.008 -6.185 1.00 0.00 C ATOM 0 H5' DG A 1 4.572 6.271 -8.126 1.00 0.00 H new ATOM 0 H5'' DG A 1 3.868 6.049 -9.716 1.00 0.00 H new ATOM 0 H4' DG A 1 2.038 7.649 -9.035 1.00 0.00 H new ATOM 0 H3' DG A 1 3.380 8.504 -6.825 1.00 0.00 H new ATOM 0 H2' DG A 1 3.776 6.318 -5.841 1.00 0.00 H new ATOM 0 H2'' DG A 1 2.335 6.851 -4.998 1.00 0.00 H new ATOM 0 HO5' DG A 1 5.450 7.739 -9.685 1.00 0.00 H new ATOM 0 H1' DG A 1 0.927 5.495 -6.230 1.00 0.00 H new ATOM 0 H8 DG A 1 4.606 4.389 -6.714 1.00 0.00 H new ATOM 0 H1 DG A 1 0.377 -0.325 -5.510 1.00 0.00 H new ATOM 0 H21 DG A 1 -1.981 2.250 -5.533 1.00 0.00 H new ATOM 0 H22 DG A 1 -1.656 0.528 -5.311 1.00 0.00 H new ATOM 32 P DC A 2 1.029 9.388 -5.527 1.00 0.00 P ATOM 33 OP1 DC A 2 0.141 10.488 -5.961 1.00 0.00 O ATOM 34 OP2 DC A 2 2.290 9.699 -4.815 1.00 0.00 O ATOM 35 O5' DC A 2 0.175 8.351 -4.631 1.00 0.00 O ATOM 36 C5' DC A 2 -1.124 7.944 -5.031 1.00 0.00 C ATOM 37 C4' DC A 2 -1.736 6.918 -4.071 1.00 0.00 C ATOM 38 O4' DC A 2 -1.000 5.706 -4.109 1.00 0.00 O ATOM 39 C3' DC A 2 -1.794 7.390 -2.609 1.00 0.00 C ATOM 40 O3' DC A 2 -3.121 7.192 -2.137 1.00 0.00 O ATOM 41 C2' DC A 2 -0.770 6.474 -1.936 1.00 0.00 C ATOM 42 C1' DC A 2 -0.918 5.214 -2.787 1.00 0.00 C ATOM 43 N1 DC A 2 0.199 4.232 -2.680 1.00 0.00 N ATOM 44 C2 DC A 2 -0.102 2.873 -2.488 1.00 0.00 C ATOM 45 O2 DC A 2 -1.254 2.483 -2.293 1.00 0.00 O ATOM 46 N3 DC A 2 0.909 1.959 -2.548 1.00 0.00 N ATOM 47 C4 DC A 2 2.166 2.345 -2.780 1.00 0.00 C ATOM 48 N4 DC A 2 3.105 1.408 -2.868 1.00 0.00 N ATOM 49 C5 DC A 2 2.512 3.726 -2.957 1.00 0.00 C ATOM 50 C6 DC A 2 1.500 4.627 -2.897 1.00 0.00 C ATOM 0 H5' DC A 2 -1.076 7.517 -6.033 1.00 0.00 H new ATOM 0 H5'' DC A 2 -1.774 8.817 -5.088 1.00 0.00 H new ATOM 0 H4' DC A 2 -2.760 6.776 -4.417 1.00 0.00 H new ATOM 0 H3' DC A 2 -1.567 8.441 -2.429 1.00 0.00 H new ATOM 0 H2' DC A 2 0.240 6.883 -1.974 1.00 0.00 H new ATOM 0 H2'' DC A 2 -1.002 6.294 -0.886 1.00 0.00 H new ATOM 0 H1' DC A 2 -1.786 4.647 -2.449 1.00 0.00 H new ATOM 0 H41 DC A 2 4.074 1.672 -3.045 1.00 0.00 H new ATOM 0 H42 DC A 2 2.856 0.425 -2.759 1.00 0.00 H new ATOM 0 H5 DC A 2 3.532 4.034 -3.130 1.00 0.00 H new ATOM 0 H6 DC A 2 1.719 5.677 -3.022 1.00 0.00 H new ATOM 62 P DG A 3 -3.664 7.814 -0.745 1.00 0.00 P ATOM 63 OP1 DG A 3 -5.143 7.768 -0.774 1.00 0.00 O ATOM 64 OP2 DG A 3 -2.980 9.105 -0.506 1.00 0.00 O ATOM 65 O5' DG A 3 -3.139 6.757 0.352 1.00 0.00 O ATOM 66 C5' DG A 3 -3.734 5.479 0.507 1.00 0.00 C ATOM 67 C4' DG A 3 -2.913 4.600 1.458 1.00 0.00 C ATOM 68 O4' DG A 3 -1.686 4.237 0.832 1.00 0.00 O ATOM 69 C3' DG A 3 -2.569 5.314 2.781 1.00 0.00 C ATOM 70 O3' DG A 3 -2.686 4.453 3.899 1.00 0.00 O ATOM 71 C2' DG A 3 -1.096 5.640 2.585 1.00 0.00 C ATOM 72 C1' DG A 3 -0.659 4.416 1.785 1.00 0.00 C ATOM 73 N9 DG A 3 0.680 4.539 1.161 1.00 0.00 N ATOM 74 C8 DG A 3 1.429 5.667 0.923 1.00 0.00 C ATOM 75 N7 DG A 3 2.640 5.433 0.504 1.00 0.00 N ATOM 76 C5 DG A 3 2.715 4.042 0.463 1.00 0.00 C ATOM 77 C6 DG A 3 3.807 3.184 0.110 1.00 0.00 C ATOM 78 O6 DG A 3 4.940 3.493 -0.253 1.00 0.00 O ATOM 79 N1 DG A 3 3.481 1.835 0.208 1.00 0.00 N ATOM 80 C2 DG A 3 2.242 1.365 0.591 1.00 0.00 C ATOM 81 N2 DG A 3 2.097 0.044 0.616 1.00 0.00 N ATOM 82 N3 DG A 3 1.219 2.158 0.941 1.00 0.00 N ATOM 83 C4 DG A 3 1.514 3.488 0.852 1.00 0.00 C ATOM 0 H5' DG A 3 -3.815 4.992 -0.465 1.00 0.00 H new ATOM 0 H5'' DG A 3 -4.747 5.590 0.893 1.00 0.00 H new ATOM 0 H4' DG A 3 -3.526 3.727 1.683 1.00 0.00 H new ATOM 0 H3' DG A 3 -3.225 6.162 2.976 1.00 0.00 H new ATOM 0 H2' DG A 3 -0.944 6.571 2.039 1.00 0.00 H new ATOM 0 H2'' DG A 3 -0.560 5.734 3.530 1.00 0.00 H new ATOM 0 H1' DG A 3 -0.533 3.551 2.437 1.00 0.00 H new ATOM 0 H8 DG A 3 1.045 6.665 1.071 1.00 0.00 H new ATOM 0 H1 DG A 3 4.203 1.151 -0.017 1.00 0.00 H new ATOM 0 H21 DG A 3 1.204 -0.366 0.891 1.00 0.00 H new ATOM 0 H22 DG A 3 2.878 -0.560 0.360 1.00 0.00 H new ATOM 95 P DA A 4 -4.085 4.216 4.666 1.00 0.00 P ATOM 96 OP1 DA A 4 -5.198 4.261 3.690 1.00 0.00 O ATOM 97 OP2 DA A 4 -4.108 5.098 5.853 1.00 0.00 O ATOM 98 O5' DA A 4 -3.889 2.697 5.164 1.00 0.00 O ATOM 99 C5' DA A 4 -4.091 1.591 4.298 1.00 0.00 C ATOM 100 C4' DA A 4 -3.025 0.511 4.522 1.00 0.00 C ATOM 101 O4' DA A 4 -1.793 0.976 3.993 1.00 0.00 O ATOM 102 C3' DA A 4 -2.803 0.150 6.001 1.00 0.00 C ATOM 103 O3' DA A 4 -2.834 -1.263 6.131 1.00 0.00 O ATOM 104 C2' DA A 4 -1.437 0.779 6.283 1.00 0.00 C ATOM 105 C1' DA A 4 -0.762 0.702 4.917 1.00 0.00 C ATOM 106 N9 DA A 4 0.319 1.701 4.743 1.00 0.00 N ATOM 107 C8 DA A 4 0.261 3.062 4.924 1.00 0.00 C ATOM 108 N7 DA A 4 1.361 3.697 4.619 1.00 0.00 N ATOM 109 C5 DA A 4 2.220 2.677 4.215 1.00 0.00 C ATOM 110 C6 DA A 4 3.554 2.660 3.742 1.00 0.00 C ATOM 111 N6 DA A 4 4.283 3.763 3.555 1.00 0.00 N ATOM 112 N1 DA A 4 4.131 1.482 3.441 1.00 0.00 N ATOM 113 C2 DA A 4 3.412 0.370 3.587 1.00 0.00 C ATOM 114 N3 DA A 4 2.153 0.247 3.999 1.00 0.00 N ATOM 115 C4 DA A 4 1.599 1.454 4.303 1.00 0.00 C ATOM 0 H5' DA A 4 -4.060 1.927 3.261 1.00 0.00 H new ATOM 0 H5'' DA A 4 -5.082 1.169 4.467 1.00 0.00 H new ATOM 0 H4' DA A 4 -3.383 -0.389 4.022 1.00 0.00 H new ATOM 0 H3' DA A 4 -3.551 0.510 6.707 1.00 0.00 H new ATOM 0 H2' DA A 4 -1.526 1.806 6.636 1.00 0.00 H new ATOM 0 H2'' DA A 4 -0.883 0.228 7.043 1.00 0.00 H new ATOM 0 H1' DA A 4 -0.291 -0.272 4.786 1.00 0.00 H new ATOM 0 H8 DA A 4 -0.622 3.566 5.289 1.00 0.00 H new ATOM 0 H61 DA A 4 5.241 3.689 3.212 1.00 0.00 H new ATOM 0 H62 DA A 4 3.882 4.679 3.756 1.00 0.00 H new ATOM 0 H2 DA A 4 3.917 -0.552 3.339 1.00 0.00 H new ATOM 127 P DA A 5 -2.600 -2.031 7.536 1.00 0.00 P ATOM 128 OP1 DA A 5 -3.374 -3.293 7.510 1.00 0.00 O ATOM 129 OP2 DA A 5 -2.793 -1.076 8.651 1.00 0.00 O ATOM 130 O5' DA A 5 -1.031 -2.385 7.440 1.00 0.00 O ATOM 131 C5' DA A 5 -0.544 -3.269 6.446 1.00 0.00 C ATOM 132 C4' DA A 5 0.984 -3.344 6.471 1.00 0.00 C ATOM 133 O4' DA A 5 1.542 -2.077 6.156 1.00 0.00 O ATOM 134 C3' DA A 5 1.559 -3.787 7.826 1.00 0.00 C ATOM 135 O3' DA A 5 2.528 -4.816 7.674 1.00 0.00 O ATOM 136 C2' DA A 5 2.252 -2.518 8.310 1.00 0.00 C ATOM 137 C1' DA A 5 2.677 -1.912 6.979 1.00 0.00 C ATOM 138 N9 DA A 5 3.065 -0.490 7.089 1.00 0.00 N ATOM 139 C8 DA A 5 2.322 0.573 7.543 1.00 0.00 C ATOM 140 N7 DA A 5 2.950 1.718 7.509 1.00 0.00 N ATOM 141 C5 DA A 5 4.200 1.391 6.989 1.00 0.00 C ATOM 142 C6 DA A 5 5.356 2.149 6.677 1.00 0.00 C ATOM 143 N6 DA A 5 5.433 3.471 6.844 1.00 0.00 N ATOM 144 N1 DA A 5 6.441 1.522 6.183 1.00 0.00 N ATOM 145 C2 DA A 5 6.381 0.204 5.996 1.00 0.00 C ATOM 146 N3 DA A 5 5.368 -0.623 6.243 1.00 0.00 N ATOM 147 C4 DA A 5 4.286 0.042 6.743 1.00 0.00 C ATOM 0 H5' DA A 5 -0.878 -2.935 5.464 1.00 0.00 H new ATOM 0 H5'' DA A 5 -0.962 -4.263 6.604 1.00 0.00 H new ATOM 0 H4' DA A 5 1.251 -4.097 5.729 1.00 0.00 H new ATOM 0 H3' DA A 5 0.797 -4.184 8.497 1.00 0.00 H new ATOM 0 H2' DA A 5 1.580 -1.865 8.868 1.00 0.00 H new ATOM 0 H2'' DA A 5 3.101 -2.731 8.959 1.00 0.00 H new ATOM 0 H1' DA A 5 3.568 -2.398 6.582 1.00 0.00 H new ATOM 0 H8 DA A 5 1.307 0.471 7.897 1.00 0.00 H new ATOM 0 H61 DA A 5 6.291 3.966 6.602 1.00 0.00 H new ATOM 0 H62 DA A 5 4.634 3.986 7.213 1.00 0.00 H new ATOM 0 H2 DA A 5 7.272 -0.253 5.591 1.00 0.00 H new ATOM 159 P DA A 6 2.117 -6.380 7.594 1.00 0.00 P ATOM 160 OP1 DA A 6 0.656 -6.491 7.401 1.00 0.00 O ATOM 161 OP2 DA A 6 2.744 -7.051 8.755 1.00 0.00 O ATOM 162 O5' DA A 6 2.870 -6.931 6.265 1.00 0.00 O ATOM 163 C5' DA A 6 2.574 -6.516 4.936 1.00 0.00 C ATOM 164 C4' DA A 6 1.190 -6.978 4.429 1.00 0.00 C ATOM 165 O4' DA A 6 0.310 -5.859 4.367 1.00 0.00 O ATOM 166 C3' DA A 6 1.257 -7.567 3.013 1.00 0.00 C ATOM 167 O3' DA A 6 0.269 -8.580 2.883 1.00 0.00 O ATOM 168 C2' DA A 6 0.983 -6.331 2.165 1.00 0.00 C ATOM 169 C1' DA A 6 -0.048 -5.598 3.019 1.00 0.00 C ATOM 170 N9 DA A 6 -0.075 -4.144 2.727 1.00 0.00 N ATOM 171 C8 DA A 6 0.959 -3.241 2.798 1.00 0.00 C ATOM 172 N7 DA A 6 0.667 -2.051 2.355 1.00 0.00 N ATOM 173 C5 DA A 6 -0.668 -2.154 1.977 1.00 0.00 C ATOM 174 C6 DA A 6 -1.595 -1.243 1.410 1.00 0.00 C ATOM 175 N6 DA A 6 -1.306 0.024 1.102 1.00 0.00 N ATOM 176 N1 DA A 6 -2.846 -1.668 1.148 1.00 0.00 N ATOM 177 C2 DA A 6 -3.163 -2.929 1.435 1.00 0.00 C ATOM 178 N3 DA A 6 -2.395 -3.880 1.965 1.00 0.00 N ATOM 179 C4 DA A 6 -1.135 -3.425 2.216 1.00 0.00 C ATOM 0 H5' DA A 6 3.343 -6.901 4.266 1.00 0.00 H new ATOM 0 H5'' DA A 6 2.624 -5.428 4.886 1.00 0.00 H new ATOM 0 H4' DA A 6 0.839 -7.741 5.124 1.00 0.00 H new ATOM 0 H3' DA A 6 2.190 -8.057 2.734 1.00 0.00 H new ATOM 0 H2' DA A 6 1.882 -5.735 2.006 1.00 0.00 H new ATOM 0 H2'' DA A 6 0.592 -6.588 1.180 1.00 0.00 H new ATOM 0 H1' DA A 6 -1.057 -5.949 2.804 1.00 0.00 H new ATOM 0 H8 DA A 6 1.933 -3.497 3.189 1.00 0.00 H new ATOM 0 H61 DA A 6 -2.022 0.626 0.696 1.00 0.00 H new ATOM 0 H62 DA A 6 -0.369 0.389 1.273 1.00 0.00 H new ATOM 0 H2 DA A 6 -4.178 -3.220 1.208 1.00 0.00 H new ATOM 191 P DG A 7 0.121 -9.503 1.560 1.00 0.00 P ATOM 192 OP1 DG A 7 -0.609 -10.734 1.934 1.00 0.00 O ATOM 193 OP2 DG A 7 1.445 -9.609 0.904 1.00 0.00 O ATOM 194 O5' DG A 7 -0.835 -8.618 0.611 1.00 0.00 O ATOM 195 C5' DG A 7 -2.173 -8.330 0.977 1.00 0.00 C ATOM 196 C4' DG A 7 -2.832 -7.392 -0.041 1.00 0.00 C ATOM 197 O4' DG A 7 -2.141 -6.151 -0.050 1.00 0.00 O ATOM 198 C3' DG A 7 -2.828 -7.956 -1.471 1.00 0.00 C ATOM 199 O3' DG A 7 -4.125 -7.806 -2.033 1.00 0.00 O ATOM 200 C2' DG A 7 -1.759 -7.097 -2.141 1.00 0.00 C ATOM 201 C1' DG A 7 -1.893 -5.773 -1.388 1.00 0.00 C ATOM 202 N9 DG A 7 -0.673 -4.929 -1.454 1.00 0.00 N ATOM 203 C8 DG A 7 0.639 -5.314 -1.313 1.00 0.00 C ATOM 204 N7 DG A 7 1.504 -4.350 -1.455 1.00 0.00 N ATOM 205 C5 DG A 7 0.715 -3.230 -1.704 1.00 0.00 C ATOM 206 C6 DG A 7 1.099 -1.876 -1.973 1.00 0.00 C ATOM 207 O6 DG A 7 2.235 -1.408 -2.058 1.00 0.00 O ATOM 208 N1 DG A 7 0.008 -1.035 -2.169 1.00 0.00 N ATOM 209 C2 DG A 7 -1.304 -1.461 -2.153 1.00 0.00 C ATOM 210 N2 DG A 7 -2.231 -0.528 -2.357 1.00 0.00 N ATOM 211 N3 DG A 7 -1.674 -2.736 -1.942 1.00 0.00 N ATOM 212 C4 DG A 7 -0.620 -3.574 -1.708 1.00 0.00 C ATOM 0 H5' DG A 7 -2.192 -7.871 1.965 1.00 0.00 H new ATOM 0 H5'' DG A 7 -2.743 -9.257 1.045 1.00 0.00 H new ATOM 0 H4' DG A 7 -3.871 -7.273 0.267 1.00 0.00 H new ATOM 0 H3' DG A 7 -2.608 -9.019 -1.569 1.00 0.00 H new ATOM 0 H2' DG A 7 -0.764 -7.528 -2.034 1.00 0.00 H new ATOM 0 H2'' DG A 7 -1.942 -6.979 -3.209 1.00 0.00 H new ATOM 0 H1' DG A 7 -2.682 -5.165 -1.830 1.00 0.00 H new ATOM 0 H8 DG A 7 0.929 -6.333 -1.102 1.00 0.00 H new ATOM 0 H1 DG A 7 0.189 -0.045 -2.334 1.00 0.00 H new ATOM 0 H21 DG A 7 -3.219 -0.782 -2.357 1.00 0.00 H new ATOM 0 H22 DG A 7 -1.953 0.441 -2.514 1.00 0.00 H new ATOM 224 P DC A 8 -4.512 -8.300 -3.527 1.00 0.00 P ATOM 225 OP1 DC A 8 -5.900 -8.814 -3.504 1.00 0.00 O ATOM 226 OP2 DC A 8 -3.426 -9.148 -4.065 1.00 0.00 O ATOM 227 O5' DC A 8 -4.506 -6.910 -4.342 1.00 0.00 O ATOM 228 C5' DC A 8 -5.484 -5.916 -4.093 1.00 0.00 C ATOM 229 C4' DC A 8 -5.250 -4.677 -4.962 1.00 0.00 C ATOM 230 O4' DC A 8 -4.012 -4.086 -4.598 1.00 0.00 O ATOM 231 C3' DC A 8 -5.197 -4.998 -6.466 1.00 0.00 C ATOM 232 O3' DC A 8 -5.957 -4.063 -7.210 1.00 0.00 O ATOM 233 C2' DC A 8 -3.714 -4.844 -6.786 1.00 0.00 C ATOM 234 C1' DC A 8 -3.316 -3.761 -5.783 1.00 0.00 C ATOM 235 N1 DC A 8 -1.852 -3.684 -5.524 1.00 0.00 N ATOM 236 C2 DC A 8 -1.186 -2.469 -5.732 1.00 0.00 C ATOM 237 O2 DC A 8 -1.783 -1.467 -6.127 1.00 0.00 O ATOM 238 N3 DC A 8 0.153 -2.404 -5.498 1.00 0.00 N ATOM 239 C4 DC A 8 0.830 -3.473 -5.069 1.00 0.00 C ATOM 240 N4 DC A 8 2.133 -3.338 -4.840 1.00 0.00 N ATOM 241 C5 DC A 8 0.179 -4.733 -4.848 1.00 0.00 C ATOM 242 C6 DC A 8 -1.156 -4.787 -5.084 1.00 0.00 C ATOM 0 H5' DC A 8 -5.460 -5.635 -3.040 1.00 0.00 H new ATOM 0 H5'' DC A 8 -6.476 -6.321 -4.292 1.00 0.00 H new ATOM 0 H4' DC A 8 -6.092 -4.006 -4.791 1.00 0.00 H new ATOM 0 H3' DC A 8 -5.603 -5.979 -6.711 1.00 0.00 H new ATOM 0 H2' DC A 8 -3.160 -5.771 -6.635 1.00 0.00 H new ATOM 0 H2'' DC A 8 -3.544 -4.535 -7.817 1.00 0.00 H new ATOM 0 HO3' DC A 8 -5.907 -4.286 -8.163 1.00 0.00 H new ATOM 0 H1' DC A 8 -3.571 -2.778 -6.179 1.00 0.00 H new ATOM 0 H41 DC A 8 2.678 -4.135 -4.512 1.00 0.00 H new ATOM 0 H42 DC A 8 2.587 -2.437 -4.993 1.00 0.00 H new ATOM 0 H5 DC A 8 0.727 -5.599 -4.509 1.00 0.00 H new ATOM 0 H6 DC A 8 -1.684 -5.715 -4.923 1.00 0.00 H new TER 255 DC A 8