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 -115:sc= 0.428 USER MOD Single : A 1 G O5' : rot 180:sc= 0 USER MOD Single : A 2 C O2' : rot -162:sc= 1.45 USER MOD Single : A 3 U O2' : rot 180:sc= -0.049 USER MOD Single : A 4 G O2' : rot -65:sc= 0.992 USER MOD Single : A 5 U O2' : rot 131:sc= 0.345 USER MOD Single : A 6 G O2' : rot -8:sc= 0.214 USER MOD Single : A 7 C O2' : rot 143:sc= 0.0621 USER MOD Single : A 8 C O2' : rot -22:sc= 0.0313 USER MOD Single : A 8 C O3' : rot 180:sc= 0.0432 USER MOD ----------------------------------------------------------------- ATOM 1 O5' G A 1 8.220 -4.598 -3.949 1.00 0.00 O ATOM 2 C5' G A 1 7.895 -3.344 -3.387 1.00 0.00 C ATOM 3 C4' G A 1 6.595 -2.821 -4.002 1.00 0.00 C ATOM 4 O4' G A 1 5.486 -3.615 -3.612 1.00 0.00 O ATOM 5 C3' G A 1 6.241 -1.426 -3.497 1.00 0.00 C ATOM 6 O3' G A 1 7.039 -0.407 -4.080 1.00 0.00 O ATOM 7 C2' G A 1 4.759 -1.368 -3.874 1.00 0.00 C ATOM 8 O2' G A 1 4.581 -0.991 -5.227 1.00 0.00 O ATOM 9 C1' G A 1 4.309 -2.825 -3.715 1.00 0.00 C ATOM 10 N9 G A 1 3.438 -3.022 -2.529 1.00 0.00 N ATOM 11 C8 G A 1 3.790 -3.337 -1.239 1.00 0.00 C ATOM 12 N7 G A 1 2.780 -3.488 -0.428 1.00 0.00 N ATOM 13 C5 G A 1 1.667 -3.263 -1.231 1.00 0.00 C ATOM 14 C6 G A 1 0.271 -3.299 -0.906 1.00 0.00 C ATOM 15 O6 G A 1 -0.253 -3.530 0.181 1.00 0.00 O ATOM 16 N1 G A 1 -0.541 -3.026 -2.003 1.00 0.00 N ATOM 17 C2 G A 1 -0.066 -2.734 -3.266 1.00 0.00 C ATOM 18 N2 G A 1 -0.982 -2.483 -4.202 1.00 0.00 N ATOM 19 N3 G A 1 1.242 -2.695 -3.579 1.00 0.00 N ATOM 20 C4 G A 1 2.060 -2.969 -2.520 1.00 0.00 C ATOM 0 H5' G A 1 8.703 -2.635 -3.565 1.00 0.00 H new ATOM 0 H5'' G A 1 7.785 -3.437 -2.307 1.00 0.00 H new ATOM 0 H4' G A 1 6.770 -2.835 -5.078 1.00 0.00 H new ATOM 0 H3' G A 1 6.428 -1.256 -2.437 1.00 0.00 H new ATOM 0 H2' G A 1 4.210 -0.647 -3.269 1.00 0.00 H new ATOM 0 HO2' G A 1 4.120 -0.127 -5.268 1.00 0.00 H new ATOM 0 HO5' G A 1 9.054 -4.928 -3.553 1.00 0.00 H new ATOM 0 H1' G A 1 3.709 -3.119 -4.576 1.00 0.00 H new ATOM 0 H8 G A 1 4.817 -3.450 -0.923 1.00 0.00 H new ATOM 0 H1 G A 1 -1.551 -3.043 -1.865 1.00 0.00 H new ATOM 0 H21 G A 1 -0.691 -2.261 -5.154 1.00 0.00 H new ATOM 0 H22 G A 1 -1.974 -2.513 -3.966 1.00 0.00 H new ATOM 33 P C A 2 7.206 1.047 -3.392 1.00 0.00 P ATOM 34 OP1 C A 2 8.241 1.789 -4.145 1.00 0.00 O ATOM 35 OP2 C A 2 7.359 0.855 -1.934 1.00 0.00 O ATOM 36 O5' C A 2 5.779 1.751 -3.650 1.00 0.00 O ATOM 37 C5' C A 2 5.466 2.401 -4.868 1.00 0.00 C ATOM 38 C4' C A 2 3.984 2.786 -4.888 1.00 0.00 C ATOM 39 O4' C A 2 3.182 1.620 -4.769 1.00 0.00 O ATOM 40 C3' C A 2 3.568 3.707 -3.740 1.00 0.00 C ATOM 41 O3' C A 2 3.794 5.087 -3.981 1.00 0.00 O ATOM 42 C2' C A 2 2.072 3.401 -3.686 1.00 0.00 C ATOM 43 O2' C A 2 1.371 4.197 -4.623 1.00 0.00 O ATOM 44 C1' C A 2 1.971 1.934 -4.095 1.00 0.00 C ATOM 45 N1 C A 2 1.783 1.093 -2.876 1.00 0.00 N ATOM 46 C2 C A 2 0.502 0.605 -2.587 1.00 0.00 C ATOM 47 O2 C A 2 -0.398 0.631 -3.422 1.00 0.00 O ATOM 48 N3 C A 2 0.262 0.080 -1.352 1.00 0.00 N ATOM 49 C4 C A 2 1.235 -0.022 -0.442 1.00 0.00 C ATOM 50 N4 C A 2 0.917 -0.478 0.767 1.00 0.00 N ATOM 51 C5 C A 2 2.575 0.396 -0.739 1.00 0.00 C ATOM 52 C6 C A 2 2.785 0.977 -1.943 1.00 0.00 C ATOM 0 H5' C A 2 5.692 1.745 -5.709 1.00 0.00 H new ATOM 0 H5'' C A 2 6.084 3.292 -4.984 1.00 0.00 H new ATOM 0 H4' C A 2 3.838 3.310 -5.832 1.00 0.00 H new ATOM 0 H3' C A 2 4.134 3.531 -2.825 1.00 0.00 H new ATOM 0 H2' C A 2 1.647 3.603 -2.703 1.00 0.00 H new ATOM 0 HO2' C A 2 0.418 4.208 -4.394 1.00 0.00 H new ATOM 0 H1' C A 2 1.121 1.744 -4.750 1.00 0.00 H new ATOM 0 H41 C A 2 1.637 -0.568 1.484 1.00 0.00 H new ATOM 0 H42 C A 2 -0.047 -0.738 0.977 1.00 0.00 H new ATOM 0 H5 C A 2 3.380 0.253 -0.033 1.00 0.00 H new ATOM 0 H6 C A 2 3.767 1.360 -2.177 1.00 0.00 H new ATOM 64 P U A 3 4.219 6.104 -2.798 1.00 0.00 P ATOM 65 OP1 U A 3 3.840 7.470 -3.218 1.00 0.00 O ATOM 66 OP2 U A 3 5.625 5.811 -2.444 1.00 0.00 O ATOM 67 O5' U A 3 3.307 5.688 -1.531 1.00 0.00 O ATOM 68 C5' U A 3 1.928 5.990 -1.430 1.00 0.00 C ATOM 69 C4' U A 3 1.334 5.266 -0.213 1.00 0.00 C ATOM 70 O4' U A 3 1.635 3.875 -0.202 1.00 0.00 O ATOM 71 C3' U A 3 1.779 5.850 1.123 1.00 0.00 C ATOM 72 O3' U A 3 0.949 6.963 1.425 1.00 0.00 O ATOM 73 C2' U A 3 1.619 4.640 2.048 1.00 0.00 C ATOM 74 O2' U A 3 0.345 4.568 2.645 1.00 0.00 O ATOM 75 C1' U A 3 1.775 3.423 1.142 1.00 0.00 C ATOM 76 N1 U A 3 3.110 2.816 1.389 1.00 0.00 N ATOM 77 C2 U A 3 3.226 1.726 2.259 1.00 0.00 C ATOM 78 O2 U A 3 2.270 1.226 2.848 1.00 0.00 O ATOM 79 N3 U A 3 4.506 1.209 2.438 1.00 0.00 N ATOM 80 C4 U A 3 5.671 1.713 1.870 1.00 0.00 C ATOM 81 O4 U A 3 6.750 1.175 2.098 1.00 0.00 O ATOM 82 C5 U A 3 5.470 2.894 1.051 1.00 0.00 C ATOM 83 C6 U A 3 4.228 3.402 0.853 1.00 0.00 C ATOM 0 H5' U A 3 1.410 5.682 -2.338 1.00 0.00 H new ATOM 0 H5'' U A 3 1.787 7.066 -1.331 1.00 0.00 H new ATOM 0 H4' U A 3 0.260 5.414 -0.324 1.00 0.00 H new ATOM 0 H3' U A 3 2.790 6.252 1.185 1.00 0.00 H new ATOM 0 H2' U A 3 2.347 4.702 2.857 1.00 0.00 H new ATOM 0 HO2' U A 3 0.299 3.778 3.223 1.00 0.00 H new ATOM 0 H1' U A 3 1.022 2.660 1.340 1.00 0.00 H new ATOM 0 H3 U A 3 4.597 0.389 3.038 1.00 0.00 H new ATOM 0 H5 U A 3 6.321 3.375 0.593 1.00 0.00 H new ATOM 0 H6 U A 3 4.116 4.295 0.255 1.00 0.00 H new ATOM 94 P G A 4 1.021 7.828 2.789 1.00 0.00 P ATOM 95 OP1 G A 4 1.887 9.003 2.546 1.00 0.00 O ATOM 96 OP2 G A 4 1.296 6.937 3.938 1.00 0.00 O ATOM 97 O5' G A 4 -0.512 8.334 2.910 1.00 0.00 O ATOM 98 C5' G A 4 -1.600 7.432 3.055 1.00 0.00 C ATOM 99 C4' G A 4 -2.485 7.453 1.803 1.00 0.00 C ATOM 100 O4' G A 4 -1.817 6.930 0.655 1.00 0.00 O ATOM 101 C3' G A 4 -3.775 6.646 1.968 1.00 0.00 C ATOM 102 O3' G A 4 -4.865 7.401 1.463 1.00 0.00 O ATOM 103 C2' G A 4 -3.488 5.438 1.082 1.00 0.00 C ATOM 104 O2' G A 4 -4.615 4.729 0.614 1.00 0.00 O ATOM 105 C1' G A 4 -2.743 6.125 -0.046 1.00 0.00 C ATOM 106 N9 G A 4 -2.144 5.155 -0.991 1.00 0.00 N ATOM 107 C8 G A 4 -1.872 3.823 -0.791 1.00 0.00 C ATOM 108 N7 G A 4 -1.595 3.165 -1.881 1.00 0.00 N ATOM 109 C5 G A 4 -1.737 4.107 -2.892 1.00 0.00 C ATOM 110 C6 G A 4 -1.667 3.960 -4.317 1.00 0.00 C ATOM 111 O6 G A 4 -1.467 2.943 -4.975 1.00 0.00 O ATOM 112 N1 G A 4 -1.874 5.162 -4.993 1.00 0.00 N ATOM 113 C2 G A 4 -2.158 6.360 -4.366 1.00 0.00 C ATOM 114 N2 G A 4 -2.338 7.423 -5.151 1.00 0.00 N ATOM 115 N3 G A 4 -2.272 6.496 -3.034 1.00 0.00 N ATOM 116 C4 G A 4 -2.048 5.336 -2.351 1.00 0.00 C ATOM 0 H5' G A 4 -2.191 7.703 3.930 1.00 0.00 H new ATOM 0 H5'' G A 4 -1.224 6.423 3.225 1.00 0.00 H new ATOM 0 H4' G A 4 -2.720 8.508 1.663 1.00 0.00 H new ATOM 0 H3' G A 4 -4.033 6.383 2.994 1.00 0.00 H new ATOM 0 H2' G A 4 -2.959 4.645 1.610 1.00 0.00 H new ATOM 0 HO2' G A 4 -5.087 4.327 1.373 1.00 0.00 H new ATOM 0 H1' G A 4 -3.370 6.719 -0.710 1.00 0.00 H new ATOM 0 H8 G A 4 -1.887 3.361 0.185 1.00 0.00 H new ATOM 0 H1 G A 4 -1.812 5.156 -6.011 1.00 0.00 H new ATOM 0 H21 G A 4 -2.550 8.331 -4.739 1.00 0.00 H new ATOM 0 H22 G A 4 -2.264 7.327 -6.164 1.00 0.00 H new ATOM 128 P U A 5 -6.001 7.971 2.449 1.00 0.00 P ATOM 129 OP1 U A 5 -7.019 8.677 1.641 1.00 0.00 O ATOM 130 OP2 U A 5 -5.339 8.659 3.580 1.00 0.00 O ATOM 131 O5' U A 5 -6.624 6.586 2.984 1.00 0.00 O ATOM 132 C5' U A 5 -7.316 5.712 2.112 1.00 0.00 C ATOM 133 C4' U A 5 -7.322 4.286 2.668 1.00 0.00 C ATOM 134 O4' U A 5 -6.002 3.834 2.879 1.00 0.00 O ATOM 135 C3' U A 5 -8.035 4.219 4.030 1.00 0.00 C ATOM 136 O3' U A 5 -9.092 3.268 4.030 1.00 0.00 O ATOM 137 C2' U A 5 -6.925 3.787 4.983 1.00 0.00 C ATOM 138 O2' U A 5 -7.373 3.040 6.096 1.00 0.00 O ATOM 139 C1' U A 5 -5.996 3.036 4.047 1.00 0.00 C ATOM 140 N1 U A 5 -4.676 2.791 4.627 1.00 0.00 N ATOM 141 C2 U A 5 -4.452 1.530 5.201 1.00 0.00 C ATOM 142 O2 U A 5 -5.344 0.849 5.706 1.00 0.00 O ATOM 143 N3 U A 5 -3.156 1.034 5.122 1.00 0.00 N ATOM 144 C4 U A 5 -2.115 1.649 4.442 1.00 0.00 C ATOM 145 O4 U A 5 -1.028 1.092 4.327 1.00 0.00 O ATOM 146 C5 U A 5 -2.462 2.958 3.927 1.00 0.00 C ATOM 147 C6 U A 5 -3.663 3.528 4.104 1.00 0.00 C ATOM 0 H5' U A 5 -6.845 5.722 1.129 1.00 0.00 H new ATOM 0 H5'' U A 5 -8.340 6.060 1.978 1.00 0.00 H new ATOM 0 H4' U A 5 -7.841 3.667 1.936 1.00 0.00 H new ATOM 0 H3' U A 5 -8.502 5.166 4.301 1.00 0.00 H new ATOM 0 H2' U A 5 -6.439 4.619 5.493 1.00 0.00 H new ATOM 0 HO2' U A 5 -6.823 2.234 6.192 1.00 0.00 H new ATOM 0 H1' U A 5 -6.323 2.018 3.833 1.00 0.00 H new ATOM 0 H3 U A 5 -2.956 0.155 5.598 1.00 0.00 H new ATOM 0 H5 U A 5 -1.714 3.504 3.371 1.00 0.00 H new ATOM 0 H6 U A 5 -3.822 4.561 3.834 1.00 0.00 H new ATOM 158 P G A 6 -10.560 3.636 3.446 1.00 0.00 P ATOM 159 OP1 G A 6 -10.737 5.104 3.501 1.00 0.00 O ATOM 160 OP2 G A 6 -11.541 2.758 4.123 1.00 0.00 O ATOM 161 O5' G A 6 -10.462 3.209 1.889 1.00 0.00 O ATOM 162 C5' G A 6 -10.800 1.906 1.450 1.00 0.00 C ATOM 163 C4' G A 6 -9.783 1.418 0.420 1.00 0.00 C ATOM 164 O4' G A 6 -8.485 1.407 0.954 1.00 0.00 O ATOM 165 C3' G A 6 -9.998 -0.041 0.043 1.00 0.00 C ATOM 166 O3' G A 6 -10.977 -0.261 -0.954 1.00 0.00 O ATOM 167 C2' G A 6 -8.589 -0.514 -0.365 1.00 0.00 C ATOM 168 O2' G A 6 -8.456 -0.707 -1.759 1.00 0.00 O ATOM 169 C1' G A 6 -7.716 0.658 0.043 1.00 0.00 C ATOM 170 N9 G A 6 -6.406 0.362 0.613 1.00 0.00 N ATOM 171 C8 G A 6 -6.130 0.150 1.917 1.00 0.00 C ATOM 172 N7 G A 6 -4.858 0.148 2.210 1.00 0.00 N ATOM 173 C5 G A 6 -4.245 0.321 0.966 1.00 0.00 C ATOM 174 C6 G A 6 -2.859 0.386 0.609 1.00 0.00 C ATOM 175 O6 G A 6 -1.878 0.350 1.347 1.00 0.00 O ATOM 176 N1 G A 6 -2.667 0.473 -0.768 1.00 0.00 N ATOM 177 C2 G A 6 -3.687 0.521 -1.698 1.00 0.00 C ATOM 178 N2 G A 6 -3.336 0.600 -2.981 1.00 0.00 N ATOM 179 N3 G A 6 -4.989 0.493 -1.372 1.00 0.00 N ATOM 180 C4 G A 6 -5.198 0.381 -0.029 1.00 0.00 C ATOM 0 H5' G A 6 -11.799 1.909 1.013 1.00 0.00 H new ATOM 0 H5'' G A 6 -10.825 1.223 2.299 1.00 0.00 H new ATOM 0 H4' G A 6 -9.906 2.095 -0.425 1.00 0.00 H new ATOM 0 H3' G A 6 -10.416 -0.611 0.873 1.00 0.00 H new ATOM 0 H2' G A 6 -8.341 -1.471 0.094 1.00 0.00 H new ATOM 0 HO2' G A 6 -9.334 -0.625 -2.186 1.00 0.00 H new ATOM 0 H1' G A 6 -7.450 1.186 -0.873 1.00 0.00 H new ATOM 0 H8 G A 6 -6.900 -0.005 2.658 1.00 0.00 H new ATOM 0 H1 G A 6 -1.708 0.503 -1.113 1.00 0.00 H new ATOM 0 H21 G A 6 -4.054 0.638 -3.705 1.00 0.00 H new ATOM 0 H22 G A 6 -2.350 0.623 -3.239 1.00 0.00 H new ATOM 192 P C A 7 -11.717 -1.693 -1.087 1.00 0.00 P ATOM 193 OP1 C A 7 -11.958 -1.942 -2.524 1.00 0.00 O ATOM 194 OP2 C A 7 -12.848 -1.717 -0.133 1.00 0.00 O ATOM 195 O5' C A 7 -10.591 -2.747 -0.588 1.00 0.00 O ATOM 196 C5' C A 7 -10.601 -3.299 0.718 1.00 0.00 C ATOM 197 C4' C A 7 -9.257 -3.995 0.990 1.00 0.00 C ATOM 198 O4' C A 7 -8.326 -3.224 1.733 1.00 0.00 O ATOM 199 C3' C A 7 -9.443 -5.256 1.802 1.00 0.00 C ATOM 200 O3' C A 7 -8.395 -6.180 1.525 1.00 0.00 O ATOM 201 C2' C A 7 -9.383 -4.701 3.222 1.00 0.00 C ATOM 202 O2' C A 7 -9.103 -5.712 4.167 1.00 0.00 O ATOM 203 C1' C A 7 -8.277 -3.658 3.087 1.00 0.00 C ATOM 204 N1 C A 7 -8.449 -2.503 4.011 1.00 0.00 N ATOM 205 C2 C A 7 -7.985 -2.601 5.332 1.00 0.00 C ATOM 206 O2 C A 7 -7.375 -3.596 5.721 1.00 0.00 O ATOM 207 N3 C A 7 -8.221 -1.563 6.188 1.00 0.00 N ATOM 208 C4 C A 7 -8.854 -0.457 5.770 1.00 0.00 C ATOM 209 N4 C A 7 -9.093 0.517 6.650 1.00 0.00 N ATOM 210 C5 C A 7 -9.282 -0.310 4.409 1.00 0.00 C ATOM 211 C6 C A 7 -9.059 -1.351 3.573 1.00 0.00 C ATOM 0 H5' C A 7 -11.419 -4.013 0.817 1.00 0.00 H new ATOM 0 H5'' C A 7 -10.772 -2.514 1.455 1.00 0.00 H new ATOM 0 H4' C A 7 -8.870 -4.178 -0.013 1.00 0.00 H new ATOM 0 H3' C A 7 -10.357 -5.815 1.600 1.00 0.00 H new ATOM 0 H2' C A 7 -10.318 -4.281 3.592 1.00 0.00 H new ATOM 0 HO2' C A 7 -8.521 -5.352 4.868 1.00 0.00 H new ATOM 0 H1' C A 7 -7.315 -4.095 3.354 1.00 0.00 H new ATOM 0 H41 C A 7 -9.573 1.366 6.353 1.00 0.00 H new ATOM 0 H42 C A 7 -8.796 0.412 7.620 1.00 0.00 H new ATOM 0 H5 C A 7 -9.762 0.594 4.065 1.00 0.00 H new ATOM 0 H6 C A 7 -9.367 -1.275 2.540 1.00 0.00 H new ATOM 223 P C A 8 -8.383 -7.138 0.212 1.00 0.00 P ATOM 224 OP1 C A 8 -9.755 -7.659 0.015 1.00 0.00 O ATOM 225 OP2 C A 8 -7.265 -8.092 0.383 1.00 0.00 O ATOM 226 O5' C A 8 -8.003 -6.179 -1.044 1.00 0.00 O ATOM 227 C5' C A 8 -8.967 -5.791 -2.015 1.00 0.00 C ATOM 228 C4' C A 8 -8.392 -4.811 -3.051 1.00 0.00 C ATOM 229 O4' C A 8 -8.020 -3.549 -2.499 1.00 0.00 O ATOM 230 C3' C A 8 -7.159 -5.348 -3.778 1.00 0.00 C ATOM 231 O3' C A 8 -7.465 -6.165 -4.891 1.00 0.00 O ATOM 232 C2' C A 8 -6.468 -4.053 -4.189 1.00 0.00 C ATOM 233 O2' C A 8 -7.094 -3.426 -5.297 1.00 0.00 O ATOM 234 C1' C A 8 -6.707 -3.190 -2.940 1.00 0.00 C ATOM 235 N1 C A 8 -5.688 -3.302 -1.853 1.00 0.00 N ATOM 236 C2 C A 8 -4.336 -2.998 -2.120 1.00 0.00 C ATOM 237 O2 C A 8 -3.907 -2.848 -3.263 1.00 0.00 O ATOM 238 N3 C A 8 -3.463 -2.877 -1.078 1.00 0.00 N ATOM 239 C4 C A 8 -3.910 -2.809 0.179 1.00 0.00 C ATOM 240 N4 C A 8 -3.026 -2.705 1.171 1.00 0.00 N ATOM 241 C5 C A 8 -5.317 -2.785 0.447 1.00 0.00 C ATOM 242 C6 C A 8 -6.141 -3.101 -0.572 1.00 0.00 C ATOM 0 H5' C A 8 -9.818 -5.329 -1.514 1.00 0.00 H new ATOM 0 H5'' C A 8 -9.341 -6.678 -2.526 1.00 0.00 H new ATOM 0 H4' C A 8 -9.220 -4.687 -3.749 1.00 0.00 H new ATOM 0 H3' C A 8 -6.553 -6.011 -3.160 1.00 0.00 H new ATOM 0 H2' C A 8 -5.431 -4.205 -4.487 1.00 0.00 H new ATOM 0 HO2' C A 8 -7.606 -4.091 -5.803 1.00 0.00 H new ATOM 0 HO3' C A 8 -6.634 -6.472 -5.310 1.00 0.00 H new ATOM 0 H1' C A 8 -6.612 -2.137 -3.205 1.00 0.00 H new ATOM 0 H41 C A 8 -3.348 -2.652 2.137 1.00 0.00 H new ATOM 0 H42 C A 8 -2.028 -2.679 0.964 1.00 0.00 H new ATOM 0 H5 C A 8 -5.701 -2.525 1.423 1.00 0.00 H new ATOM 0 H6 C A 8 -7.198 -3.200 -0.374 1.00 0.00 H new TER 255 C A 8