USER MOD reduce.3.24.130724 H: found=0, std=0, add=88, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 88 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 G O2' : rot -116:sc= 0.349 USER MOD Single : A 1 G O5' : rot 180:sc= 0 USER MOD Single : A 2 C O2' : rot -160:sc= 1.41 USER MOD Single : A 3 U O2' : rot 180:sc= -0.0625 USER MOD Single : A 4 G O2' : rot -65:sc= 0.692 USER MOD Single : A 5 U O2' : rot 131:sc= 0.376 USER MOD Single : A 6 G O2' : rot -9:sc= 0.196 USER MOD Single : A 7 C O2' : rot 140:sc= 0.0402 USER MOD Single : A 8 C O2' : rot -23:sc= 0.0283 USER MOD Single : A 8 C O3' : rot 180:sc= 0.0343 USER MOD ----------------------------------------------------------------- ATOM 1 O5' G A 1 8.304 -4.587 -3.757 1.00 0.00 O ATOM 2 C5' G A 1 7.945 -3.327 -3.231 1.00 0.00 C ATOM 3 C4' G A 1 6.644 -2.843 -3.877 1.00 0.00 C ATOM 4 O4' G A 1 5.546 -3.652 -3.490 1.00 0.00 O ATOM 5 C3' G A 1 6.255 -1.446 -3.401 1.00 0.00 C ATOM 6 O3' G A 1 7.037 -0.423 -4.000 1.00 0.00 O ATOM 7 C2' G A 1 4.777 -1.423 -3.788 1.00 0.00 C ATOM 8 O2' G A 1 4.594 -1.061 -5.143 1.00 0.00 O ATOM 9 C1' G A 1 4.356 -2.887 -3.617 1.00 0.00 C ATOM 10 N9 G A 1 3.479 -3.082 -2.435 1.00 0.00 N ATOM 11 C8 G A 1 3.826 -3.380 -1.139 1.00 0.00 C ATOM 12 N7 G A 1 2.812 -3.536 -0.336 1.00 0.00 N ATOM 13 C5 G A 1 1.701 -3.328 -1.149 1.00 0.00 C ATOM 14 C6 G A 1 0.302 -3.373 -0.834 1.00 0.00 C ATOM 15 O6 G A 1 -0.231 -3.605 0.248 1.00 0.00 O ATOM 16 N1 G A 1 -0.502 -3.100 -1.937 1.00 0.00 N ATOM 17 C2 G A 1 -0.019 -2.800 -3.195 1.00 0.00 C ATOM 18 N2 G A 1 -0.927 -2.531 -4.134 1.00 0.00 N ATOM 19 N3 G A 1 1.292 -2.762 -3.500 1.00 0.00 N ATOM 20 C4 G A 1 2.102 -3.035 -2.435 1.00 0.00 C ATOM 0 H5' G A 1 8.742 -2.606 -3.414 1.00 0.00 H new ATOM 0 H5'' G A 1 7.821 -3.397 -2.150 1.00 0.00 H new ATOM 0 H4' G A 1 6.835 -2.873 -4.950 1.00 0.00 H new ATOM 0 H3' G A 1 6.429 -1.253 -2.342 1.00 0.00 H new ATOM 0 H2' G A 1 4.212 -0.706 -3.193 1.00 0.00 H new ATOM 0 HO2' G A 1 4.101 -0.216 -5.192 1.00 0.00 H new ATOM 0 HO5' G A 1 9.138 -4.890 -3.341 1.00 0.00 H new ATOM 0 H1' G A 1 3.773 -3.205 -4.481 1.00 0.00 H new ATOM 0 H8 G A 1 4.851 -3.477 -0.814 1.00 0.00 H new ATOM 0 H1 G A 1 -1.513 -3.123 -1.807 1.00 0.00 H new ATOM 0 H21 G A 1 -0.628 -2.303 -5.082 1.00 0.00 H new ATOM 0 H22 G A 1 -1.920 -2.554 -3.904 1.00 0.00 H new ATOM 33 P C A 2 7.132 1.063 -3.368 1.00 0.00 P ATOM 34 OP1 C A 2 8.172 1.807 -4.114 1.00 0.00 O ATOM 35 OP2 C A 2 7.235 0.935 -1.898 1.00 0.00 O ATOM 36 O5' C A 2 5.695 1.711 -3.706 1.00 0.00 O ATOM 37 C5' C A 2 5.412 2.328 -4.949 1.00 0.00 C ATOM 38 C4' C A 2 3.935 2.735 -5.003 1.00 0.00 C ATOM 39 O4' C A 2 3.106 1.585 -4.893 1.00 0.00 O ATOM 40 C3' C A 2 3.513 3.673 -3.870 1.00 0.00 C ATOM 41 O3' C A 2 3.764 5.048 -4.118 1.00 0.00 O ATOM 42 C2' C A 2 2.012 3.392 -3.834 1.00 0.00 C ATOM 43 O2' C A 2 1.336 4.195 -4.783 1.00 0.00 O ATOM 44 C1' C A 2 1.892 1.923 -4.235 1.00 0.00 C ATOM 45 N1 C A 2 1.681 1.093 -3.015 1.00 0.00 N ATOM 46 C2 C A 2 0.393 0.620 -2.728 1.00 0.00 C ATOM 47 O2 C A 2 -0.510 0.673 -3.559 1.00 0.00 O ATOM 48 N3 C A 2 0.149 0.083 -1.500 1.00 0.00 N ATOM 49 C4 C A 2 1.124 -0.043 -0.593 1.00 0.00 C ATOM 50 N4 C A 2 0.810 -0.507 0.614 1.00 0.00 N ATOM 51 C5 C A 2 2.468 0.361 -0.887 1.00 0.00 C ATOM 52 C6 C A 2 2.682 0.957 -2.083 1.00 0.00 C ATOM 0 H5' C A 2 5.640 1.643 -5.766 1.00 0.00 H new ATOM 0 H5'' C A 2 6.045 3.205 -5.083 1.00 0.00 H new ATOM 0 H4' C A 2 3.818 3.250 -5.956 1.00 0.00 H new ATOM 0 H3' C A 2 4.063 3.495 -2.946 1.00 0.00 H new ATOM 0 H2' C A 2 1.577 3.607 -2.858 1.00 0.00 H new ATOM 0 HO2' C A 2 0.385 4.246 -4.551 1.00 0.00 H new ATOM 0 H1' C A 2 1.045 1.744 -4.897 1.00 0.00 H new ATOM 0 H41 C A 2 1.535 -0.613 1.324 1.00 0.00 H new ATOM 0 H42 C A 2 -0.155 -0.757 0.829 1.00 0.00 H new ATOM 0 H5 C A 2 3.273 0.197 -0.186 1.00 0.00 H new ATOM 0 H6 C A 2 3.667 1.336 -2.312 1.00 0.00 H new ATOM 64 P U A 3 4.194 6.065 -2.938 1.00 0.00 P ATOM 65 OP1 U A 3 3.827 7.434 -3.366 1.00 0.00 O ATOM 66 OP2 U A 3 5.597 5.762 -2.579 1.00 0.00 O ATOM 67 O5' U A 3 3.276 5.664 -1.670 1.00 0.00 O ATOM 68 C5' U A 3 1.900 5.983 -1.571 1.00 0.00 C ATOM 69 C4' U A 3 1.296 5.261 -0.358 1.00 0.00 C ATOM 70 O4' U A 3 1.588 3.868 -0.357 1.00 0.00 O ATOM 71 C3' U A 3 1.752 5.835 0.980 1.00 0.00 C ATOM 72 O3' U A 3 0.920 6.943 1.303 1.00 0.00 O ATOM 73 C2' U A 3 1.608 4.617 1.898 1.00 0.00 C ATOM 74 O2' U A 3 0.354 4.553 2.533 1.00 0.00 O ATOM 75 C1' U A 3 1.722 3.404 0.981 1.00 0.00 C ATOM 76 N1 U A 3 3.039 2.755 1.220 1.00 0.00 N ATOM 77 C2 U A 3 3.125 1.666 2.095 1.00 0.00 C ATOM 78 O2 U A 3 2.159 1.206 2.700 1.00 0.00 O ATOM 79 N3 U A 3 4.386 1.102 2.258 1.00 0.00 N ATOM 80 C4 U A 3 5.560 1.555 1.668 1.00 0.00 C ATOM 81 O4 U A 3 6.621 0.975 1.882 1.00 0.00 O ATOM 82 C5 U A 3 5.393 2.739 0.844 1.00 0.00 C ATOM 83 C6 U A 3 4.169 3.294 0.663 1.00 0.00 C ATOM 0 H5' U A 3 1.380 5.685 -2.482 1.00 0.00 H new ATOM 0 H5'' U A 3 1.772 7.060 -1.468 1.00 0.00 H new ATOM 0 H4' U A 3 0.223 5.419 -0.463 1.00 0.00 H new ATOM 0 H3' U A 3 2.762 6.241 1.032 1.00 0.00 H new ATOM 0 H2' U A 3 2.364 4.665 2.682 1.00 0.00 H new ATOM 0 HO2' U A 3 0.317 3.757 3.104 1.00 0.00 H new ATOM 0 H1' U A 3 0.947 2.662 1.174 1.00 0.00 H new ATOM 0 H3 U A 3 4.455 0.284 2.864 1.00 0.00 H new ATOM 0 H5 U A 3 6.255 3.183 0.369 1.00 0.00 H new ATOM 0 H6 U A 3 4.082 4.187 0.062 1.00 0.00 H new ATOM 94 P G A 4 1.014 7.801 2.671 1.00 0.00 P ATOM 95 OP1 G A 4 1.864 8.984 2.414 1.00 0.00 O ATOM 96 OP2 G A 4 1.326 6.905 3.808 1.00 0.00 O ATOM 97 O5' G A 4 -0.520 8.297 2.838 1.00 0.00 O ATOM 98 C5' G A 4 -1.601 7.389 3.005 1.00 0.00 C ATOM 99 C4' G A 4 -2.516 7.420 1.774 1.00 0.00 C ATOM 100 O4' G A 4 -1.862 6.920 0.609 1.00 0.00 O ATOM 101 C3' G A 4 -3.797 6.598 1.945 1.00 0.00 C ATOM 102 O3' G A 4 -4.907 7.349 1.482 1.00 0.00 O ATOM 103 C2' G A 4 -3.529 5.418 1.018 1.00 0.00 C ATOM 104 O2' G A 4 -4.677 4.748 0.548 1.00 0.00 O ATOM 105 C1' G A 4 -2.799 6.137 -0.101 1.00 0.00 C ATOM 106 N9 G A 4 -2.207 5.192 -1.075 1.00 0.00 N ATOM 107 C8 G A 4 -1.924 3.857 -0.907 1.00 0.00 C ATOM 108 N7 G A 4 -1.639 3.229 -2.011 1.00 0.00 N ATOM 109 C5 G A 4 -1.792 4.193 -3.001 1.00 0.00 C ATOM 110 C6 G A 4 -1.719 4.080 -4.428 1.00 0.00 C ATOM 111 O6 G A 4 -1.509 3.079 -5.109 1.00 0.00 O ATOM 112 N1 G A 4 -1.938 5.295 -5.076 1.00 0.00 N ATOM 113 C2 G A 4 -2.241 6.475 -4.422 1.00 0.00 C ATOM 114 N2 G A 4 -2.432 7.554 -5.182 1.00 0.00 N ATOM 115 N3 G A 4 -2.362 6.576 -3.088 1.00 0.00 N ATOM 116 C4 G A 4 -2.122 5.404 -2.432 1.00 0.00 C ATOM 0 H5' G A 4 -2.170 7.651 3.897 1.00 0.00 H new ATOM 0 H5'' G A 4 -1.218 6.380 3.156 1.00 0.00 H new ATOM 0 H4' G A 4 -2.770 8.474 1.661 1.00 0.00 H new ATOM 0 H3' G A 4 -4.022 6.311 2.972 1.00 0.00 H new ATOM 0 H2' G A 4 -2.993 4.604 1.506 1.00 0.00 H new ATOM 0 HO2' G A 4 -5.142 4.328 1.301 1.00 0.00 H new ATOM 0 H1' G A 4 -3.437 6.748 -0.739 1.00 0.00 H new ATOM 0 H8 G A 4 -1.937 3.371 0.058 1.00 0.00 H new ATOM 0 H1 G A 4 -1.871 5.315 -6.094 1.00 0.00 H new ATOM 0 H21 G A 4 -2.658 8.449 -4.749 1.00 0.00 H new ATOM 0 H22 G A 4 -2.352 7.484 -6.196 1.00 0.00 H new ATOM 128 P U A 5 -6.007 7.918 2.512 1.00 0.00 P ATOM 129 OP1 U A 5 -7.060 8.613 1.740 1.00 0.00 O ATOM 130 OP2 U A 5 -5.304 8.616 3.611 1.00 0.00 O ATOM 131 O5' U A 5 -6.602 6.532 3.079 1.00 0.00 O ATOM 132 C5' U A 5 -7.320 5.648 2.240 1.00 0.00 C ATOM 133 C4' U A 5 -7.284 4.220 2.789 1.00 0.00 C ATOM 134 O4' U A 5 -5.955 3.781 2.959 1.00 0.00 O ATOM 135 C3' U A 5 -7.952 4.138 4.173 1.00 0.00 C ATOM 136 O3' U A 5 -8.994 3.171 4.206 1.00 0.00 O ATOM 137 C2' U A 5 -6.806 3.718 5.089 1.00 0.00 C ATOM 138 O2' U A 5 -7.209 2.970 6.219 1.00 0.00 O ATOM 139 C1' U A 5 -5.906 2.976 4.120 1.00 0.00 C ATOM 140 N1 U A 5 -4.566 2.738 4.656 1.00 0.00 N ATOM 141 C2 U A 5 -4.317 1.482 5.233 1.00 0.00 C ATOM 142 O2 U A 5 -5.189 0.800 5.769 1.00 0.00 O ATOM 143 N3 U A 5 -3.021 0.994 5.121 1.00 0.00 N ATOM 144 C4 U A 5 -2.005 1.609 4.406 1.00 0.00 C ATOM 145 O4 U A 5 -0.916 1.058 4.265 1.00 0.00 O ATOM 146 C5 U A 5 -2.376 2.911 3.885 1.00 0.00 C ATOM 147 C6 U A 5 -3.575 3.474 4.094 1.00 0.00 C ATOM 0 H5' U A 5 -6.894 5.667 1.237 1.00 0.00 H new ATOM 0 H5'' U A 5 -8.354 5.982 2.154 1.00 0.00 H new ATOM 0 H4' U A 5 -7.814 3.599 2.067 1.00 0.00 H new ATOM 0 H3' U A 5 -8.423 5.078 4.460 1.00 0.00 H new ATOM 0 H2' U A 5 -6.309 4.553 5.583 1.00 0.00 H new ATOM 0 HO2' U A 5 -6.650 2.169 6.297 1.00 0.00 H new ATOM 0 H1' U A 5 -6.233 1.958 3.911 1.00 0.00 H new ATOM 0 H3 U A 5 -2.801 0.120 5.599 1.00 0.00 H new ATOM 0 H5 U A 5 -1.650 3.455 3.299 1.00 0.00 H new ATOM 0 H6 U A 5 -3.750 4.503 3.818 1.00 0.00 H new ATOM 158 P G A 6 -10.495 3.523 3.705 1.00 0.00 P ATOM 159 OP1 G A 6 -10.698 4.985 3.811 1.00 0.00 O ATOM 160 OP2 G A 6 -11.425 2.607 4.403 1.00 0.00 O ATOM 161 O5' G A 6 -10.466 3.142 2.133 1.00 0.00 O ATOM 162 C5' G A 6 -10.801 1.845 1.672 1.00 0.00 C ATOM 163 C4' G A 6 -9.806 1.404 0.599 1.00 0.00 C ATOM 164 O4' G A 6 -8.502 1.369 1.111 1.00 0.00 O ATOM 165 C3' G A 6 -10.023 -0.039 0.160 1.00 0.00 C ATOM 166 O3' G A 6 -11.025 -0.216 -0.822 1.00 0.00 O ATOM 167 C2' G A 6 -8.622 -0.485 -0.302 1.00 0.00 C ATOM 168 O2' G A 6 -8.514 -0.609 -1.706 1.00 0.00 O ATOM 169 C1' G A 6 -7.747 0.670 0.150 1.00 0.00 C ATOM 170 N9 G A 6 -6.424 0.360 0.679 1.00 0.00 N ATOM 171 C8 G A 6 -6.112 0.121 1.970 1.00 0.00 C ATOM 172 N7 G A 6 -4.836 0.141 2.233 1.00 0.00 N ATOM 173 C5 G A 6 -4.258 0.361 0.980 1.00 0.00 C ATOM 174 C6 G A 6 -2.884 0.468 0.593 1.00 0.00 C ATOM 175 O6 G A 6 -1.887 0.446 1.309 1.00 0.00 O ATOM 176 N1 G A 6 -2.725 0.587 -0.786 1.00 0.00 N ATOM 177 C2 G A 6 -3.767 0.632 -1.692 1.00 0.00 C ATOM 178 N2 G A 6 -3.445 0.739 -2.981 1.00 0.00 N ATOM 179 N3 G A 6 -5.059 0.571 -1.335 1.00 0.00 N ATOM 180 C4 G A 6 -5.233 0.422 0.008 1.00 0.00 C ATOM 0 H5' G A 6 -11.812 1.843 1.266 1.00 0.00 H new ATOM 0 H5'' G A 6 -10.790 1.140 2.503 1.00 0.00 H new ATOM 0 H4' G A 6 -9.949 2.116 -0.213 1.00 0.00 H new ATOM 0 H3' G A 6 -10.417 -0.651 0.971 1.00 0.00 H new ATOM 0 H2' G A 6 -8.361 -1.464 0.100 1.00 0.00 H new ATOM 0 HO2' G A 6 -9.403 -0.527 -2.111 1.00 0.00 H new ATOM 0 H1' G A 6 -7.501 1.241 -0.745 1.00 0.00 H new ATOM 0 H8 G A 6 -6.860 -0.071 2.725 1.00 0.00 H new ATOM 0 H1 G A 6 -1.775 0.645 -1.152 1.00 0.00 H new ATOM 0 H21 G A 6 -4.179 0.776 -3.689 1.00 0.00 H new ATOM 0 H22 G A 6 -2.465 0.784 -3.260 1.00 0.00 H new ATOM 192 P C A 7 -11.762 -1.644 -1.004 1.00 0.00 P ATOM 193 OP1 C A 7 -12.030 -1.830 -2.447 1.00 0.00 O ATOM 194 OP2 C A 7 -12.874 -1.716 -0.032 1.00 0.00 O ATOM 195 O5' C A 7 -10.622 -2.712 -0.573 1.00 0.00 O ATOM 196 C5' C A 7 -10.604 -3.317 0.710 1.00 0.00 C ATOM 197 C4' C A 7 -9.249 -4.008 0.936 1.00 0.00 C ATOM 198 O4' C A 7 -8.316 -3.250 1.689 1.00 0.00 O ATOM 199 C3' C A 7 -9.417 -5.293 1.717 1.00 0.00 C ATOM 200 O3' C A 7 -8.376 -6.209 1.394 1.00 0.00 O ATOM 201 C2' C A 7 -9.333 -4.776 3.151 1.00 0.00 C ATOM 202 O2' C A 7 -9.044 -5.812 4.066 1.00 0.00 O ATOM 203 C1' C A 7 -8.223 -3.739 3.020 1.00 0.00 C ATOM 204 N1 C A 7 -8.345 -2.618 3.992 1.00 0.00 N ATOM 205 C2 C A 7 -7.795 -2.755 5.275 1.00 0.00 C ATOM 206 O2 C A 7 -7.171 -3.764 5.596 1.00 0.00 O ATOM 207 N3 C A 7 -7.966 -1.739 6.173 1.00 0.00 N ATOM 208 C4 C A 7 -8.621 -0.620 5.830 1.00 0.00 C ATOM 209 N4 C A 7 -8.788 0.332 6.749 1.00 0.00 N ATOM 210 C5 C A 7 -9.143 -0.435 4.507 1.00 0.00 C ATOM 211 C6 C A 7 -8.980 -1.453 3.628 1.00 0.00 C ATOM 0 H5' C A 7 -11.412 -4.044 0.792 1.00 0.00 H new ATOM 0 H5'' C A 7 -10.773 -2.565 1.480 1.00 0.00 H new ATOM 0 H4' C A 7 -8.873 -4.159 -0.076 1.00 0.00 H new ATOM 0 H3' C A 7 -10.333 -5.849 1.517 1.00 0.00 H new ATOM 0 H2' C A 7 -10.259 -4.362 3.549 1.00 0.00 H new ATOM 0 HO2' C A 7 -8.409 -5.487 4.738 1.00 0.00 H new ATOM 0 H1' C A 7 -7.259 -4.198 3.238 1.00 0.00 H new ATOM 0 H41 C A 7 -9.283 1.191 6.509 1.00 0.00 H new ATOM 0 H42 C A 7 -8.421 0.201 7.691 1.00 0.00 H new ATOM 0 H5 C A 7 -9.645 0.478 4.223 1.00 0.00 H new ATOM 0 H6 C A 7 -9.356 -1.348 2.621 1.00 0.00 H new ATOM 223 P C A 8 -8.391 -7.124 0.049 1.00 0.00 P ATOM 224 OP1 C A 8 -9.770 -7.625 -0.148 1.00 0.00 O ATOM 225 OP2 C A 8 -7.281 -8.093 0.174 1.00 0.00 O ATOM 226 O5' C A 8 -8.018 -6.126 -1.176 1.00 0.00 O ATOM 227 C5' C A 8 -8.983 -5.702 -2.131 1.00 0.00 C ATOM 228 C4' C A 8 -8.401 -4.683 -3.123 1.00 0.00 C ATOM 229 O4' C A 8 -8.017 -3.454 -2.512 1.00 0.00 O ATOM 230 C3' C A 8 -7.168 -5.202 -3.862 1.00 0.00 C ATOM 231 O3' C A 8 -7.474 -6.001 -4.990 1.00 0.00 O ATOM 232 C2' C A 8 -6.476 -3.896 -4.236 1.00 0.00 C ATOM 233 O2' C A 8 -7.099 -3.241 -5.327 1.00 0.00 O ATOM 234 C1' C A 8 -6.713 -3.070 -2.963 1.00 0.00 C ATOM 235 N1 C A 8 -5.679 -3.200 -1.890 1.00 0.00 N ATOM 236 C2 C A 8 -4.332 -2.878 -2.165 1.00 0.00 C ATOM 237 O2 C A 8 -3.916 -2.704 -3.309 1.00 0.00 O ATOM 238 N3 C A 8 -3.450 -2.772 -1.130 1.00 0.00 N ATOM 239 C4 C A 8 -3.882 -2.738 0.133 1.00 0.00 C ATOM 240 N4 C A 8 -2.987 -2.641 1.116 1.00 0.00 N ATOM 241 C5 C A 8 -5.286 -2.743 0.417 1.00 0.00 C ATOM 242 C6 C A 8 -6.120 -3.045 -0.599 1.00 0.00 C ATOM 0 H5' C A 8 -9.835 -5.259 -1.614 1.00 0.00 H new ATOM 0 H5'' C A 8 -9.357 -6.568 -2.678 1.00 0.00 H new ATOM 0 H4' C A 8 -9.223 -4.517 -3.819 1.00 0.00 H new ATOM 0 H3' C A 8 -6.558 -5.879 -3.264 1.00 0.00 H new ATOM 0 H2' C A 8 -5.438 -4.038 -4.537 1.00 0.00 H new ATOM 0 HO2' C A 8 -7.598 -3.895 -5.860 1.00 0.00 H new ATOM 0 HO3' C A 8 -6.643 -6.298 -5.416 1.00 0.00 H new ATOM 0 H1' C A 8 -6.636 -2.010 -3.205 1.00 0.00 H new ATOM 0 H41 C A 8 -3.297 -2.614 2.087 1.00 0.00 H new ATOM 0 H42 C A 8 -1.992 -2.594 0.897 1.00 0.00 H new ATOM 0 H5 C A 8 -5.661 -2.514 1.404 1.00 0.00 H new ATOM 0 H6 C A 8 -7.172 -3.169 -0.390 1.00 0.00 H new TER 255 C A 8