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 -117:sc= 0.354 USER MOD Single : A 1 G O5' : rot 180:sc= 0 USER MOD Single : A 2 C O2' : rot -13:sc= 0.109 USER MOD Single : A 3 U O2' : rot -165:sc= 1.15 USER MOD Single : A 4 G O2' : rot -13:sc= 0.137 USER MOD Single : A 5 U O2' : rot -9:sc= 0.286 USER MOD Single : A 6 G O2' : rot -5:sc= 0.236 USER MOD Single : A 7 C O2' : rot 60:sc= 0.828 USER MOD Single : A 8 C O2' : rot -19:sc= 0.0391 USER MOD Single : A 8 C O3' : rot 180:sc= 0.0285 USER MOD ----------------------------------------------------------------- ATOM 1 O5' G A 1 7.267 -4.795 -5.000 1.00 0.00 O ATOM 2 C5' G A 1 7.238 -3.572 -4.294 1.00 0.00 C ATOM 3 C4' G A 1 5.959 -2.804 -4.637 1.00 0.00 C ATOM 4 O4' G A 1 4.812 -3.460 -4.123 1.00 0.00 O ATOM 5 C3' G A 1 5.914 -1.433 -3.969 1.00 0.00 C ATOM 6 O3' G A 1 6.766 -0.483 -4.592 1.00 0.00 O ATOM 7 C2' G A 1 4.422 -1.115 -4.088 1.00 0.00 C ATOM 8 O2' G A 1 4.110 -0.550 -5.347 1.00 0.00 O ATOM 9 C1' G A 1 3.770 -2.501 -4.007 1.00 0.00 C ATOM 10 N9 G A 1 3.006 -2.696 -2.749 1.00 0.00 N ATOM 11 C8 G A 1 3.447 -3.136 -1.524 1.00 0.00 C ATOM 12 N7 G A 1 2.506 -3.261 -0.630 1.00 0.00 N ATOM 13 C5 G A 1 1.348 -2.881 -1.302 1.00 0.00 C ATOM 14 C6 G A 1 -0.011 -2.829 -0.847 1.00 0.00 C ATOM 15 O6 G A 1 -0.459 -3.103 0.265 1.00 0.00 O ATOM 16 N1 G A 1 -0.891 -2.410 -1.842 1.00 0.00 N ATOM 17 C2 G A 1 -0.506 -2.066 -3.123 1.00 0.00 C ATOM 18 N2 G A 1 -1.480 -1.720 -3.965 1.00 0.00 N ATOM 19 N3 G A 1 0.767 -2.100 -3.553 1.00 0.00 N ATOM 20 C4 G A 1 1.648 -2.520 -2.598 1.00 0.00 C ATOM 0 H5' G A 1 8.112 -2.973 -4.550 1.00 0.00 H new ATOM 0 H5'' G A 1 7.283 -3.760 -3.221 1.00 0.00 H new ATOM 0 H4' G A 1 5.962 -2.734 -5.725 1.00 0.00 H new ATOM 0 H3' G A 1 6.285 -1.410 -2.944 1.00 0.00 H new ATOM 0 H2' G A 1 4.093 -0.404 -3.330 1.00 0.00 H new ATOM 0 HO2' G A 1 3.763 0.358 -5.221 1.00 0.00 H new ATOM 0 HO5' G A 1 8.088 -5.282 -4.778 1.00 0.00 H new ATOM 0 H1' G A 1 3.043 -2.611 -4.812 1.00 0.00 H new ATOM 0 H8 G A 1 4.484 -3.359 -1.319 1.00 0.00 H new ATOM 0 H1 G A 1 -1.883 -2.354 -1.610 1.00 0.00 H new ATOM 0 H21 G A 1 -1.255 -1.456 -4.924 1.00 0.00 H new ATOM 0 H22 G A 1 -2.450 -1.719 -3.650 1.00 0.00 H new ATOM 33 P C A 2 7.281 0.836 -3.811 1.00 0.00 P ATOM 34 OP1 C A 2 8.246 1.535 -4.691 1.00 0.00 O ATOM 35 OP2 C A 2 7.692 0.433 -2.449 1.00 0.00 O ATOM 36 O5' C A 2 5.952 1.740 -3.684 1.00 0.00 O ATOM 37 C5' C A 2 5.528 2.609 -4.718 1.00 0.00 C ATOM 38 C4' C A 2 4.142 3.180 -4.397 1.00 0.00 C ATOM 39 O4' C A 2 3.197 2.127 -4.295 1.00 0.00 O ATOM 40 C3' C A 2 4.069 3.928 -3.068 1.00 0.00 C ATOM 41 O3' C A 2 4.532 5.268 -3.145 1.00 0.00 O ATOM 42 C2' C A 2 2.570 3.831 -2.794 1.00 0.00 C ATOM 43 O2' C A 2 1.862 4.853 -3.471 1.00 0.00 O ATOM 44 C1' C A 2 2.161 2.483 -3.390 1.00 0.00 C ATOM 45 N1 C A 2 2.023 1.460 -2.310 1.00 0.00 N ATOM 46 C2 C A 2 0.728 1.113 -1.915 1.00 0.00 C ATOM 47 O2 C A 2 -0.242 1.354 -2.630 1.00 0.00 O ATOM 48 N3 C A 2 0.546 0.469 -0.730 1.00 0.00 N ATOM 49 C4 C A 2 1.579 0.157 0.057 1.00 0.00 C ATOM 50 N4 C A 2 1.314 -0.431 1.223 1.00 0.00 N ATOM 51 C5 C A 2 2.926 0.460 -0.334 1.00 0.00 C ATOM 52 C6 C A 2 3.094 1.114 -1.512 1.00 0.00 C ATOM 0 H5' C A 2 5.497 2.070 -5.665 1.00 0.00 H new ATOM 0 H5'' C A 2 6.245 3.421 -4.837 1.00 0.00 H new ATOM 0 H4' C A 2 3.931 3.874 -5.211 1.00 0.00 H new ATOM 0 H3' C A 2 4.707 3.518 -2.285 1.00 0.00 H new ATOM 0 H2' C A 2 2.352 3.928 -1.730 1.00 0.00 H new ATOM 0 HO2' C A 2 2.494 5.525 -3.802 1.00 0.00 H new ATOM 0 H1' C A 2 1.198 2.541 -3.897 1.00 0.00 H new ATOM 0 H41 C A 2 2.077 -0.684 1.851 1.00 0.00 H new ATOM 0 H42 C A 2 0.349 -0.628 1.487 1.00 0.00 H new ATOM 0 H5 C A 2 3.768 0.180 0.281 1.00 0.00 H new ATOM 0 H6 C A 2 4.093 1.370 -1.833 1.00 0.00 H new ATOM 64 P U A 3 5.333 5.978 -1.928 1.00 0.00 P ATOM 65 OP1 U A 3 6.725 6.182 -2.384 1.00 0.00 O ATOM 66 OP2 U A 3 5.083 5.226 -0.677 1.00 0.00 O ATOM 67 O5' U A 3 4.639 7.442 -1.811 1.00 0.00 O ATOM 68 C5' U A 3 3.753 7.821 -0.766 1.00 0.00 C ATOM 69 C4' U A 3 2.336 7.267 -0.953 1.00 0.00 C ATOM 70 O4' U A 3 2.238 5.919 -0.548 1.00 0.00 O ATOM 71 C3' U A 3 1.314 7.925 -0.035 1.00 0.00 C ATOM 72 O3' U A 3 0.954 9.235 -0.447 1.00 0.00 O ATOM 73 C2' U A 3 0.158 6.926 -0.128 1.00 0.00 C ATOM 74 O2' U A 3 -0.662 7.210 -1.243 1.00 0.00 O ATOM 75 C1' U A 3 0.863 5.600 -0.413 1.00 0.00 C ATOM 76 N1 U A 3 0.632 4.587 0.650 1.00 0.00 N ATOM 77 C2 U A 3 -0.314 3.580 0.425 1.00 0.00 C ATOM 78 O2 U A 3 -0.985 3.500 -0.602 1.00 0.00 O ATOM 79 N3 U A 3 -0.477 2.648 1.445 1.00 0.00 N ATOM 80 C4 U A 3 0.173 2.665 2.671 1.00 0.00 C ATOM 81 O4 U A 3 -0.047 1.788 3.503 1.00 0.00 O ATOM 82 C5 U A 3 1.092 3.775 2.844 1.00 0.00 C ATOM 83 C6 U A 3 1.287 4.683 1.856 1.00 0.00 C ATOM 0 H5' U A 3 3.708 8.909 -0.712 1.00 0.00 H new ATOM 0 H5'' U A 3 4.152 7.471 0.186 1.00 0.00 H new ATOM 0 H4' U A 3 2.143 7.437 -2.012 1.00 0.00 H new ATOM 0 H3' U A 3 1.673 8.097 0.980 1.00 0.00 H new ATOM 0 H2' U A 3 -0.464 6.940 0.767 1.00 0.00 H new ATOM 0 HO2' U A 3 -1.513 6.732 -1.154 1.00 0.00 H new ATOM 0 H1' U A 3 0.467 5.139 -1.318 1.00 0.00 H new ATOM 0 H3 U A 3 -1.132 1.885 1.277 1.00 0.00 H new ATOM 0 H5 U A 3 1.629 3.879 3.775 1.00 0.00 H new ATOM 0 H6 U A 3 1.973 5.501 2.020 1.00 0.00 H new ATOM 94 P G A 4 0.333 10.309 0.588 1.00 0.00 P ATOM 95 OP1 G A 4 0.071 11.558 -0.162 1.00 0.00 O ATOM 96 OP2 G A 4 1.204 10.345 1.783 1.00 0.00 O ATOM 97 O5' G A 4 -1.087 9.672 1.028 1.00 0.00 O ATOM 98 C5' G A 4 -2.234 9.740 0.200 1.00 0.00 C ATOM 99 C4' G A 4 -3.445 9.198 0.968 1.00 0.00 C ATOM 100 O4' G A 4 -4.420 9.291 -0.066 1.00 0.00 O ATOM 101 C3' G A 4 -3.374 7.711 1.323 1.00 0.00 C ATOM 102 O3' G A 4 -3.491 7.295 2.668 1.00 0.00 O ATOM 103 C2' G A 4 -4.660 7.185 0.617 1.00 0.00 C ATOM 104 O2' G A 4 -5.849 7.462 1.333 1.00 0.00 O ATOM 105 C1' G A 4 -4.834 8.036 -0.627 1.00 0.00 C ATOM 106 N9 G A 4 -4.067 7.434 -1.764 1.00 0.00 N ATOM 107 C8 G A 4 -3.496 6.162 -1.819 1.00 0.00 C ATOM 108 N7 G A 4 -3.333 5.668 -3.013 1.00 0.00 N ATOM 109 C5 G A 4 -3.947 6.595 -3.835 1.00 0.00 C ATOM 110 C6 G A 4 -4.166 6.576 -5.251 1.00 0.00 C ATOM 111 O6 G A 4 -3.769 5.756 -6.077 1.00 0.00 O ATOM 112 N1 G A 4 -4.950 7.641 -5.688 1.00 0.00 N ATOM 113 C2 G A 4 -5.485 8.598 -4.848 1.00 0.00 C ATOM 114 N2 G A 4 -6.234 9.548 -5.411 1.00 0.00 N ATOM 115 N3 G A 4 -5.283 8.618 -3.520 1.00 0.00 N ATOM 116 C4 G A 4 -4.510 7.588 -3.065 1.00 0.00 C ATOM 0 H5' G A 4 -2.076 9.160 -0.709 1.00 0.00 H new ATOM 0 H5'' G A 4 -2.415 10.770 -0.107 1.00 0.00 H new ATOM 0 H4' G A 4 -3.589 9.723 1.912 1.00 0.00 H new ATOM 0 H3' G A 4 -2.381 7.358 1.045 1.00 0.00 H new ATOM 0 H2' G A 4 -4.533 6.111 0.481 1.00 0.00 H new ATOM 0 HO2' G A 4 -5.624 7.749 2.243 1.00 0.00 H new ATOM 0 H1' G A 4 -5.808 8.130 -1.108 1.00 0.00 H new ATOM 0 H8 G A 4 -3.208 5.622 -0.929 1.00 0.00 H new ATOM 0 H1 G A 4 -5.140 7.719 -6.687 1.00 0.00 H new ATOM 0 H21 G A 4 -6.652 10.277 -4.833 1.00 0.00 H new ATOM 0 H22 G A 4 -6.389 9.545 -6.419 1.00 0.00 H new ATOM 128 P U A 5 -3.174 5.742 3.068 1.00 0.00 P ATOM 129 OP1 U A 5 -2.932 5.671 4.525 1.00 0.00 O ATOM 130 OP2 U A 5 -2.174 5.195 2.129 1.00 0.00 O ATOM 131 O5' U A 5 -4.602 5.057 2.746 1.00 0.00 O ATOM 132 C5' U A 5 -4.893 3.697 2.967 1.00 0.00 C ATOM 133 C4' U A 5 -6.366 3.477 3.385 1.00 0.00 C ATOM 134 O4' U A 5 -6.470 3.569 4.808 1.00 0.00 O ATOM 135 C3' U A 5 -7.441 4.436 2.836 1.00 0.00 C ATOM 136 O3' U A 5 -8.448 3.689 2.187 1.00 0.00 O ATOM 137 C2' U A 5 -8.027 5.123 4.086 1.00 0.00 C ATOM 138 O2' U A 5 -9.248 4.548 4.523 1.00 0.00 O ATOM 139 C1' U A 5 -6.992 4.844 5.179 1.00 0.00 C ATOM 140 N1 U A 5 -5.958 5.860 5.435 1.00 0.00 N ATOM 141 C2 U A 5 -5.602 6.124 6.771 1.00 0.00 C ATOM 142 O2 U A 5 -5.776 5.313 7.681 1.00 0.00 O ATOM 143 N3 U A 5 -5.021 7.362 7.046 1.00 0.00 N ATOM 144 C4 U A 5 -4.853 8.389 6.127 1.00 0.00 C ATOM 145 O4 U A 5 -4.350 9.460 6.456 1.00 0.00 O ATOM 146 C5 U A 5 -5.339 8.041 4.811 1.00 0.00 C ATOM 147 C6 U A 5 -5.848 6.850 4.521 1.00 0.00 C ATOM 0 H5' U A 5 -4.234 3.307 3.743 1.00 0.00 H new ATOM 0 H5'' U A 5 -4.686 3.130 2.059 1.00 0.00 H new ATOM 0 H4' U A 5 -6.581 2.501 2.950 1.00 0.00 H new ATOM 0 H3' U A 5 -7.039 5.152 2.119 1.00 0.00 H new ATOM 0 H2' U A 5 -8.226 6.173 3.871 1.00 0.00 H new ATOM 0 HO2' U A 5 -9.565 3.906 3.854 1.00 0.00 H new ATOM 0 H1' U A 5 -7.472 4.870 6.157 1.00 0.00 H new ATOM 0 H3 U A 5 -4.694 7.526 7.998 1.00 0.00 H new ATOM 0 H5 U A 5 -5.286 8.783 4.028 1.00 0.00 H new ATOM 0 H6 U A 5 -6.188 6.664 3.513 1.00 0.00 H new ATOM 158 P G A 6 -9.504 4.343 1.162 1.00 0.00 P ATOM 159 OP1 G A 6 -8.915 4.307 -0.195 1.00 0.00 O ATOM 160 OP2 G A 6 -9.975 5.628 1.725 1.00 0.00 O ATOM 161 O5' G A 6 -10.748 3.300 1.228 1.00 0.00 O ATOM 162 C5' G A 6 -10.604 1.893 1.405 1.00 0.00 C ATOM 163 C4' G A 6 -9.584 1.256 0.453 1.00 0.00 C ATOM 164 O4' G A 6 -8.306 1.199 1.017 1.00 0.00 O ATOM 165 C3' G A 6 -9.838 -0.201 0.093 1.00 0.00 C ATOM 166 O3' G A 6 -10.776 -0.356 -0.961 1.00 0.00 O ATOM 167 C2' G A 6 -8.425 -0.697 -0.277 1.00 0.00 C ATOM 168 O2' G A 6 -8.285 -0.980 -1.655 1.00 0.00 O ATOM 169 C1' G A 6 -7.542 0.485 0.080 1.00 0.00 C ATOM 170 N9 G A 6 -6.233 0.206 0.656 1.00 0.00 N ATOM 171 C8 G A 6 -5.985 -0.216 1.913 1.00 0.00 C ATOM 172 N7 G A 6 -4.722 -0.284 2.225 1.00 0.00 N ATOM 173 C5 G A 6 -4.082 0.046 1.025 1.00 0.00 C ATOM 174 C6 G A 6 -2.690 0.094 0.691 1.00 0.00 C ATOM 175 O6 G A 6 -1.722 -0.126 1.416 1.00 0.00 O ATOM 176 N1 G A 6 -2.474 0.420 -0.648 1.00 0.00 N ATOM 177 C2 G A 6 -3.481 0.638 -1.569 1.00 0.00 C ATOM 178 N2 G A 6 -3.114 0.947 -2.812 1.00 0.00 N ATOM 179 N3 G A 6 -4.786 0.568 -1.272 1.00 0.00 N ATOM 180 C4 G A 6 -5.016 0.263 0.035 1.00 0.00 C ATOM 0 H5' G A 6 -11.573 1.416 1.258 1.00 0.00 H new ATOM 0 H5'' G A 6 -10.303 1.693 2.433 1.00 0.00 H new ATOM 0 H4' G A 6 -9.675 1.902 -0.420 1.00 0.00 H new ATOM 0 H3' G A 6 -10.295 -0.772 0.901 1.00 0.00 H new ATOM 0 H2' G A 6 -8.182 -1.626 0.239 1.00 0.00 H new ATOM 0 HO2' G A 6 -9.152 -0.874 -2.100 1.00 0.00 H new ATOM 0 H1' G A 6 -7.288 1.001 -0.846 1.00 0.00 H new ATOM 0 H8 G A 6 -6.771 -0.477 2.606 1.00 0.00 H new ATOM 0 H1 G A 6 -1.509 0.503 -0.968 1.00 0.00 H new ATOM 0 H21 G A 6 -3.823 1.117 -3.526 1.00 0.00 H new ATOM 0 H22 G A 6 -2.124 1.014 -3.050 1.00 0.00 H new ATOM 192 P C A 7 -12.136 -1.207 -0.751 1.00 0.00 P ATOM 193 OP1 C A 7 -12.677 -1.552 -2.084 1.00 0.00 O ATOM 194 OP2 C A 7 -12.985 -0.497 0.230 1.00 0.00 O ATOM 195 O5' C A 7 -11.588 -2.555 -0.054 1.00 0.00 O ATOM 196 C5' C A 7 -10.678 -3.404 -0.722 1.00 0.00 C ATOM 197 C4' C A 7 -9.848 -4.212 0.279 1.00 0.00 C ATOM 198 O4' C A 7 -9.226 -3.410 1.245 1.00 0.00 O ATOM 199 C3' C A 7 -10.638 -5.250 1.053 1.00 0.00 C ATOM 200 O3' C A 7 -10.555 -6.569 0.489 1.00 0.00 O ATOM 201 C2' C A 7 -10.215 -5.040 2.518 1.00 0.00 C ATOM 202 O2' C A 7 -10.035 -6.249 3.226 1.00 0.00 O ATOM 203 C1' C A 7 -8.940 -4.205 2.376 1.00 0.00 C ATOM 204 N1 C A 7 -8.610 -3.323 3.540 1.00 0.00 N ATOM 205 C2 C A 7 -8.026 -3.894 4.682 1.00 0.00 C ATOM 206 O2 C A 7 -7.745 -5.091 4.727 1.00 0.00 O ATOM 207 N3 C A 7 -7.753 -3.093 5.753 1.00 0.00 N ATOM 208 C4 C A 7 -7.988 -1.775 5.709 1.00 0.00 C ATOM 209 N4 C A 7 -7.693 -1.040 6.782 1.00 0.00 N ATOM 210 C5 C A 7 -8.514 -1.149 4.529 1.00 0.00 C ATOM 211 C6 C A 7 -8.799 -1.954 3.476 1.00 0.00 C ATOM 0 H5' C A 7 -10.017 -2.810 -1.353 1.00 0.00 H new ATOM 0 H5'' C A 7 -11.222 -4.082 -1.380 1.00 0.00 H new ATOM 0 H4' C A 7 -9.118 -4.702 -0.365 1.00 0.00 H new ATOM 0 H3' C A 7 -11.719 -5.127 0.991 1.00 0.00 H new ATOM 0 H2' C A 7 -10.976 -4.544 3.121 1.00 0.00 H new ATOM 0 HO2' C A 7 -9.337 -6.782 2.791 1.00 0.00 H new ATOM 0 H1' C A 7 -8.068 -4.854 2.302 1.00 0.00 H new ATOM 0 H41 C A 7 -7.863 -0.034 6.774 1.00 0.00 H new ATOM 0 H42 C A 7 -7.298 -1.484 7.611 1.00 0.00 H new ATOM 0 H5 C A 7 -8.676 -0.082 4.482 1.00 0.00 H new ATOM 0 H6 C A 7 -9.182 -1.516 2.566 1.00 0.00 H new ATOM 223 P C A 8 -9.189 -7.412 0.154 1.00 0.00 P ATOM 224 OP1 C A 8 -9.606 -8.757 -0.301 1.00 0.00 O ATOM 225 OP2 C A 8 -8.272 -7.292 1.308 1.00 0.00 O ATOM 226 O5' C A 8 -8.480 -6.679 -1.107 1.00 0.00 O ATOM 227 C5' C A 8 -9.178 -6.396 -2.307 1.00 0.00 C ATOM 228 C4' C A 8 -8.402 -5.401 -3.188 1.00 0.00 C ATOM 229 O4' C A 8 -8.141 -4.149 -2.552 1.00 0.00 O ATOM 230 C3' C A 8 -7.042 -5.918 -3.646 1.00 0.00 C ATOM 231 O3' C A 8 -7.111 -6.849 -4.710 1.00 0.00 O ATOM 232 C2' C A 8 -6.371 -4.609 -4.051 1.00 0.00 C ATOM 233 O2' C A 8 -6.846 -4.117 -5.292 1.00 0.00 O ATOM 234 C1' C A 8 -6.842 -3.675 -2.923 1.00 0.00 C ATOM 235 N1 C A 8 -5.897 -3.584 -1.772 1.00 0.00 N ATOM 236 C2 C A 8 -4.578 -3.143 -1.997 1.00 0.00 C ATOM 237 O2 C A 8 -4.155 -2.868 -3.120 1.00 0.00 O ATOM 238 N3 C A 8 -3.737 -3.030 -0.932 1.00 0.00 N ATOM 239 C4 C A 8 -4.218 -3.063 0.312 1.00 0.00 C ATOM 240 N4 C A 8 -3.359 -2.997 1.328 1.00 0.00 N ATOM 241 C5 C A 8 -5.636 -3.087 0.538 1.00 0.00 C ATOM 242 C6 C A 8 -6.421 -3.410 -0.513 1.00 0.00 C ATOM 0 H5' C A 8 -10.160 -5.986 -2.070 1.00 0.00 H new ATOM 0 H5'' C A 8 -9.344 -7.321 -2.860 1.00 0.00 H new ATOM 0 H4' C A 8 -9.075 -5.272 -4.035 1.00 0.00 H new ATOM 0 H3' C A 8 -6.511 -6.490 -2.885 1.00 0.00 H new ATOM 0 H2' C A 8 -5.292 -4.705 -4.174 1.00 0.00 H new ATOM 0 HO2' C A 8 -7.270 -4.845 -5.792 1.00 0.00 H new ATOM 0 HO3' C A 8 -6.206 -7.136 -4.953 1.00 0.00 H new ATOM 0 H1' C A 8 -6.880 -2.643 -3.273 1.00 0.00 H new ATOM 0 H41 C A 8 -3.702 -3.020 2.288 1.00 0.00 H new ATOM 0 H42 C A 8 -2.358 -2.923 1.146 1.00 0.00 H new ATOM 0 H5 C A 8 -6.056 -2.857 1.506 1.00 0.00 H new ATOM 0 H6 C A 8 -7.483 -3.534 -0.361 1.00 0.00 H new TER 255 C A 8