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= 0.452 USER MOD Single : A 1 G O5' : rot 180:sc= 0 USER MOD Single : A 2 C O2' : rot -176:sc= 0.0654 USER MOD Single : A 3 U O2' : rot 11:sc= 0.546 USER MOD Single : A 4 G O2' : rot -11:sc= 1.57 USER MOD Single : A 5 U O2' : rot 67:sc= 0.263 USER MOD Single : A 6 G O2' : rot -8:sc= 0.226 USER MOD Single : A 7 C O2' : rot 146:sc= 0.0624 USER MOD Single : A 8 C O2' : rot -29:sc= 0.0539 USER MOD Single : A 8 C O3' : rot 180:sc= 0.0647 USER MOD ----------------------------------------------------------------- ATOM 1 O5' G A 1 7.708 -4.621 -5.062 1.00 0.00 O ATOM 2 C5' G A 1 7.531 -3.456 -4.283 1.00 0.00 C ATOM 3 C4' G A 1 6.226 -2.753 -4.667 1.00 0.00 C ATOM 4 O4' G A 1 5.092 -3.490 -4.242 1.00 0.00 O ATOM 5 C3' G A 1 6.071 -1.412 -3.958 1.00 0.00 C ATOM 6 O3' G A 1 6.902 -0.401 -4.513 1.00 0.00 O ATOM 7 C2' G A 1 4.570 -1.174 -4.139 1.00 0.00 C ATOM 8 O2' G A 1 4.287 -0.605 -5.404 1.00 0.00 O ATOM 9 C1' G A 1 3.995 -2.595 -4.119 1.00 0.00 C ATOM 10 N9 G A 1 3.223 -2.887 -2.885 1.00 0.00 N ATOM 11 C8 G A 1 3.667 -3.398 -1.689 1.00 0.00 C ATOM 12 N7 G A 1 2.724 -3.627 -0.819 1.00 0.00 N ATOM 13 C5 G A 1 1.560 -3.243 -1.478 1.00 0.00 C ATOM 14 C6 G A 1 0.196 -3.281 -1.037 1.00 0.00 C ATOM 15 O6 G A 1 -0.249 -3.660 0.044 1.00 0.00 O ATOM 16 N1 G A 1 -0.690 -2.814 -2.003 1.00 0.00 N ATOM 17 C2 G A 1 -0.311 -2.353 -3.247 1.00 0.00 C ATOM 18 N2 G A 1 -1.295 -1.958 -4.056 1.00 0.00 N ATOM 19 N3 G A 1 0.967 -2.311 -3.668 1.00 0.00 N ATOM 20 C4 G A 1 1.857 -2.772 -2.740 1.00 0.00 C ATOM 0 H5' G A 1 8.373 -2.780 -4.431 1.00 0.00 H new ATOM 0 H5'' G A 1 7.514 -3.717 -3.225 1.00 0.00 H new ATOM 0 H4' G A 1 6.279 -2.647 -5.751 1.00 0.00 H new ATOM 0 H3' G A 1 6.387 -1.398 -2.915 1.00 0.00 H new ATOM 0 H2' G A 1 4.168 -0.499 -3.383 1.00 0.00 H new ATOM 0 HO2' G A 1 3.920 0.295 -5.283 1.00 0.00 H new ATOM 0 HO5' G A 1 8.546 -5.060 -4.808 1.00 0.00 H new ATOM 0 H1' G A 1 3.290 -2.708 -4.942 1.00 0.00 H new ATOM 0 H8 G A 1 4.710 -3.593 -1.487 1.00 0.00 H new ATOM 0 H1 G A 1 -1.685 -2.812 -1.777 1.00 0.00 H new ATOM 0 H21 G A 1 -1.078 -1.607 -4.989 1.00 0.00 H new ATOM 0 H22 G A 1 -2.264 -2.007 -3.742 1.00 0.00 H new ATOM 33 P C A 2 7.347 0.904 -3.665 1.00 0.00 P ATOM 34 OP1 C A 2 8.332 1.655 -4.473 1.00 0.00 O ATOM 35 OP2 C A 2 7.705 0.465 -2.298 1.00 0.00 O ATOM 36 O5' C A 2 5.993 1.771 -3.571 1.00 0.00 O ATOM 37 C5' C A 2 5.561 2.603 -4.634 1.00 0.00 C ATOM 38 C4' C A 2 4.121 3.061 -4.387 1.00 0.00 C ATOM 39 O4' C A 2 3.291 1.923 -4.243 1.00 0.00 O ATOM 40 C3' C A 2 3.919 3.868 -3.108 1.00 0.00 C ATOM 41 O3' C A 2 4.269 5.238 -3.250 1.00 0.00 O ATOM 42 C2' C A 2 2.424 3.651 -2.874 1.00 0.00 C ATOM 43 O2' C A 2 1.644 4.568 -3.609 1.00 0.00 O ATOM 44 C1' C A 2 2.167 2.257 -3.450 1.00 0.00 C ATOM 45 N1 C A 2 1.971 1.278 -2.345 1.00 0.00 N ATOM 46 C2 C A 2 0.664 0.887 -2.037 1.00 0.00 C ATOM 47 O2 C A 2 -0.285 1.187 -2.759 1.00 0.00 O ATOM 48 N3 C A 2 0.450 0.146 -0.917 1.00 0.00 N ATOM 49 C4 C A 2 1.455 -0.205 -0.111 1.00 0.00 C ATOM 50 N4 C A 2 1.148 -0.896 0.986 1.00 0.00 N ATOM 51 C5 C A 2 2.807 0.188 -0.393 1.00 0.00 C ATOM 52 C6 C A 2 3.011 0.937 -1.506 1.00 0.00 C ATOM 0 H5' C A 2 5.623 2.062 -5.578 1.00 0.00 H new ATOM 0 H5'' C A 2 6.217 3.469 -4.719 1.00 0.00 H new ATOM 0 H4' C A 2 3.877 3.691 -5.242 1.00 0.00 H new ATOM 0 H3' C A 2 4.553 3.558 -2.277 1.00 0.00 H new ATOM 0 H2' C A 2 2.167 3.770 -1.822 1.00 0.00 H new ATOM 0 HO2' C A 2 0.698 4.444 -3.387 1.00 0.00 H new ATOM 0 H1' C A 2 1.263 2.238 -4.058 1.00 0.00 H new ATOM 0 H41 C A 2 1.885 -1.185 1.630 1.00 0.00 H new ATOM 0 H42 C A 2 0.176 -1.136 1.182 1.00 0.00 H new ATOM 0 H5 C A 2 3.625 -0.100 0.252 1.00 0.00 H new ATOM 0 H6 C A 2 4.010 1.274 -1.740 1.00 0.00 H new ATOM 64 P U A 3 4.515 6.193 -1.970 1.00 0.00 P ATOM 65 OP1 U A 3 4.870 7.540 -2.469 1.00 0.00 O ATOM 66 OP2 U A 3 5.434 5.492 -1.046 1.00 0.00 O ATOM 67 O5' U A 3 3.072 6.278 -1.249 1.00 0.00 O ATOM 68 C5' U A 3 2.048 7.160 -1.675 1.00 0.00 C ATOM 69 C4' U A 3 0.793 6.965 -0.807 1.00 0.00 C ATOM 70 O4' U A 3 0.367 5.610 -0.858 1.00 0.00 O ATOM 71 C3' U A 3 1.022 7.273 0.676 1.00 0.00 C ATOM 72 O3' U A 3 1.007 8.617 1.167 1.00 0.00 O ATOM 73 C2' U A 3 -0.021 6.397 1.366 1.00 0.00 C ATOM 74 O2' U A 3 -1.252 7.059 1.555 1.00 0.00 O ATOM 75 C1' U A 3 -0.217 5.236 0.385 1.00 0.00 C ATOM 76 N1 U A 3 0.418 4.006 0.934 1.00 0.00 N ATOM 77 C2 U A 3 -0.400 3.046 1.543 1.00 0.00 C ATOM 78 O2 U A 3 -1.626 3.053 1.464 1.00 0.00 O ATOM 79 N3 U A 3 0.246 2.057 2.277 1.00 0.00 N ATOM 80 C4 U A 3 1.620 1.948 2.462 1.00 0.00 C ATOM 81 O4 U A 3 2.085 1.058 3.168 1.00 0.00 O ATOM 82 C5 U A 3 2.394 2.950 1.756 1.00 0.00 C ATOM 83 C6 U A 3 1.788 3.923 1.033 1.00 0.00 C ATOM 0 H5' U A 3 1.809 6.974 -2.722 1.00 0.00 H new ATOM 0 H5'' U A 3 2.392 8.192 -1.605 1.00 0.00 H new ATOM 0 H4' U A 3 0.056 7.657 -1.214 1.00 0.00 H new ATOM 0 H3' U A 3 2.071 7.068 0.891 1.00 0.00 H new ATOM 0 H2' U A 3 0.309 6.100 2.362 1.00 0.00 H new ATOM 0 HO2' U A 3 -1.251 7.901 1.054 1.00 0.00 H new ATOM 0 H1' U A 3 -1.276 5.023 0.236 1.00 0.00 H new ATOM 0 H3 U A 3 -0.340 1.349 2.719 1.00 0.00 H new ATOM 0 H5 U A 3 3.472 2.921 1.807 1.00 0.00 H new ATOM 0 H6 U A 3 2.397 4.653 0.521 1.00 0.00 H new ATOM 94 P G A 4 0.377 9.922 0.422 1.00 0.00 P ATOM 95 OP1 G A 4 1.067 10.102 -0.873 1.00 0.00 O ATOM 96 OP2 G A 4 0.398 11.028 1.404 1.00 0.00 O ATOM 97 O5' G A 4 -1.177 9.576 0.139 1.00 0.00 O ATOM 98 C5' G A 4 -1.733 9.723 -1.155 1.00 0.00 C ATOM 99 C4' G A 4 -3.236 9.421 -1.173 1.00 0.00 C ATOM 100 O4' G A 4 -3.427 9.403 -2.582 1.00 0.00 O ATOM 101 C3' G A 4 -3.641 8.018 -0.725 1.00 0.00 C ATOM 102 O3' G A 4 -4.561 7.821 0.332 1.00 0.00 O ATOM 103 C2' G A 4 -4.404 7.533 -1.999 1.00 0.00 C ATOM 104 O2' G A 4 -5.692 8.099 -2.161 1.00 0.00 O ATOM 105 C1' G A 4 -3.612 8.100 -3.165 1.00 0.00 C ATOM 106 N9 G A 4 -2.444 7.186 -3.412 1.00 0.00 N ATOM 107 C8 G A 4 -2.345 5.854 -2.997 1.00 0.00 C ATOM 108 N7 G A 4 -1.604 5.078 -3.734 1.00 0.00 N ATOM 109 C5 G A 4 -1.246 5.886 -4.794 1.00 0.00 C ATOM 110 C6 G A 4 -0.488 5.583 -5.975 1.00 0.00 C ATOM 111 O6 G A 4 0.074 4.534 -6.281 1.00 0.00 O ATOM 112 N1 G A 4 -0.432 6.655 -6.864 1.00 0.00 N ATOM 113 C2 G A 4 -1.077 7.859 -6.660 1.00 0.00 C ATOM 114 N2 G A 4 -0.933 8.788 -7.605 1.00 0.00 N ATOM 115 N3 G A 4 -1.816 8.132 -5.570 1.00 0.00 N ATOM 116 C4 G A 4 -1.867 7.107 -4.669 1.00 0.00 C ATOM 0 H5' G A 4 -1.221 9.055 -1.847 1.00 0.00 H new ATOM 0 H5'' G A 4 -1.563 10.740 -1.509 1.00 0.00 H new ATOM 0 H4' G A 4 -3.782 10.111 -0.529 1.00 0.00 H new ATOM 0 H3' G A 4 -2.739 7.534 -0.351 1.00 0.00 H new ATOM 0 H2' G A 4 -4.504 6.450 -1.933 1.00 0.00 H new ATOM 0 HO2' G A 4 -5.948 8.570 -1.341 1.00 0.00 H new ATOM 0 H1' G A 4 -3.999 8.176 -4.181 1.00 0.00 H new ATOM 0 H8 G A 4 -2.854 5.490 -2.116 1.00 0.00 H new ATOM 0 H1 G A 4 0.118 6.544 -7.716 1.00 0.00 H new ATOM 0 H21 G A 4 -1.389 9.695 -7.503 1.00 0.00 H new ATOM 0 H22 G A 4 -0.367 8.592 -8.431 1.00 0.00 H new ATOM 128 P U A 5 -4.608 6.378 1.104 1.00 0.00 P ATOM 129 OP1 U A 5 -4.362 6.639 2.539 1.00 0.00 O ATOM 130 OP2 U A 5 -3.748 5.415 0.378 1.00 0.00 O ATOM 131 O5' U A 5 -6.125 5.847 0.969 1.00 0.00 O ATOM 132 C5' U A 5 -6.670 5.386 -0.256 1.00 0.00 C ATOM 133 C4' U A 5 -8.174 5.178 -0.071 1.00 0.00 C ATOM 134 O4' U A 5 -8.767 6.318 0.550 1.00 0.00 O ATOM 135 C3' U A 5 -8.923 4.999 -1.398 1.00 0.00 C ATOM 136 O3' U A 5 -10.029 4.089 -1.358 1.00 0.00 O ATOM 137 C2' U A 5 -9.267 6.446 -1.771 1.00 0.00 C ATOM 138 O2' U A 5 -10.434 6.567 -2.557 1.00 0.00 O ATOM 139 C1' U A 5 -9.350 7.176 -0.431 1.00 0.00 C ATOM 140 N1 U A 5 -8.835 8.534 -0.551 1.00 0.00 N ATOM 141 C2 U A 5 -9.650 9.593 -0.983 1.00 0.00 C ATOM 142 O2 U A 5 -10.803 9.445 -1.383 1.00 0.00 O ATOM 143 N3 U A 5 -9.083 10.867 -0.922 1.00 0.00 N ATOM 144 C4 U A 5 -7.807 11.151 -0.446 1.00 0.00 C ATOM 145 O4 U A 5 -7.384 12.303 -0.420 1.00 0.00 O ATOM 146 C5 U A 5 -7.091 9.966 -0.019 1.00 0.00 C ATOM 147 C6 U A 5 -7.602 8.745 -0.084 1.00 0.00 C ATOM 0 H5' U A 5 -6.193 4.453 -0.555 1.00 0.00 H new ATOM 0 H5'' U A 5 -6.483 6.109 -1.050 1.00 0.00 H new ATOM 0 H4' U A 5 -8.262 4.277 0.536 1.00 0.00 H new ATOM 0 H3' U A 5 -8.326 4.499 -2.161 1.00 0.00 H new ATOM 0 H2' U A 5 -8.510 6.885 -2.421 1.00 0.00 H new ATOM 0 HO2' U A 5 -11.214 6.299 -2.028 1.00 0.00 H new ATOM 0 H1' U A 5 -10.369 7.359 -0.091 1.00 0.00 H new ATOM 0 H3 U A 5 -9.648 11.650 -1.252 1.00 0.00 H new ATOM 0 H5 U A 5 -6.091 10.084 0.372 1.00 0.00 H new ATOM 0 H6 U A 5 -7.010 7.905 0.247 1.00 0.00 H new ATOM 158 P G A 6 -11.294 4.114 -0.327 1.00 0.00 P ATOM 159 OP1 G A 6 -12.263 3.108 -0.814 1.00 0.00 O ATOM 160 OP2 G A 6 -11.754 5.506 -0.139 1.00 0.00 O ATOM 161 O5' G A 6 -10.680 3.580 1.078 1.00 0.00 O ATOM 162 C5' G A 6 -10.607 2.197 1.393 1.00 0.00 C ATOM 163 C4' G A 6 -9.608 1.448 0.504 1.00 0.00 C ATOM 164 O4' G A 6 -8.290 1.535 0.976 1.00 0.00 O ATOM 165 C3' G A 6 -9.872 -0.043 0.437 1.00 0.00 C ATOM 166 O3' G A 6 -10.883 -0.342 -0.509 1.00 0.00 O ATOM 167 C2' G A 6 -8.483 -0.589 0.055 1.00 0.00 C ATOM 168 O2' G A 6 -8.432 -1.021 -1.289 1.00 0.00 O ATOM 169 C1' G A 6 -7.563 0.620 0.183 1.00 0.00 C ATOM 170 N9 G A 6 -6.247 0.385 0.773 1.00 0.00 N ATOM 171 C8 G A 6 -6.000 0.077 2.061 1.00 0.00 C ATOM 172 N7 G A 6 -4.739 -0.082 2.357 1.00 0.00 N ATOM 173 C5 G A 6 -4.103 0.087 1.124 1.00 0.00 C ATOM 174 C6 G A 6 -2.713 0.027 0.770 1.00 0.00 C ATOM 175 O6 G A 6 -1.742 -0.180 1.497 1.00 0.00 O ATOM 176 N1 G A 6 -2.508 0.207 -0.597 1.00 0.00 N ATOM 177 C2 G A 6 -3.517 0.379 -1.524 1.00 0.00 C ATOM 178 N2 G A 6 -3.150 0.527 -2.797 1.00 0.00 N ATOM 179 N3 G A 6 -4.820 0.418 -1.206 1.00 0.00 N ATOM 180 C4 G A 6 -5.044 0.267 0.129 1.00 0.00 C ATOM 0 H5' G A 6 -11.595 1.749 1.282 1.00 0.00 H new ATOM 0 H5'' G A 6 -10.319 2.080 2.438 1.00 0.00 H new ATOM 0 H4' G A 6 -9.734 1.929 -0.466 1.00 0.00 H new ATOM 0 H3' G A 6 -10.254 -0.485 1.357 1.00 0.00 H new ATOM 0 H2' G A 6 -8.218 -1.440 0.682 1.00 0.00 H new ATOM 0 HO2' G A 6 -9.333 -1.001 -1.674 1.00 0.00 H new ATOM 0 H1' G A 6 -7.315 0.968 -0.820 1.00 0.00 H new ATOM 0 H8 G A 6 -6.786 -0.030 2.793 1.00 0.00 H new ATOM 0 H1 G A 6 -1.546 0.212 -0.936 1.00 0.00 H new ATOM 0 H21 G A 6 -3.858 0.657 -3.520 1.00 0.00 H new ATOM 0 H22 G A 6 -2.162 0.510 -3.048 1.00 0.00 H new ATOM 192 P C A 7 -11.745 -1.700 -0.424 1.00 0.00 P ATOM 193 OP1 C A 7 -12.270 -1.994 -1.774 1.00 0.00 O ATOM 194 OP2 C A 7 -12.673 -1.587 0.724 1.00 0.00 O ATOM 195 O5' C A 7 -10.612 -2.798 -0.082 1.00 0.00 O ATOM 196 C5' C A 7 -10.519 -3.389 1.197 1.00 0.00 C ATOM 197 C4' C A 7 -9.196 -4.162 1.313 1.00 0.00 C ATOM 198 O4' C A 7 -8.161 -3.471 1.987 1.00 0.00 O ATOM 199 C3' C A 7 -9.377 -5.425 2.121 1.00 0.00 C ATOM 200 O3' C A 7 -8.383 -6.384 1.774 1.00 0.00 O ATOM 201 C2' C A 7 -9.215 -4.885 3.540 1.00 0.00 C ATOM 202 O2' C A 7 -8.906 -5.914 4.456 1.00 0.00 O ATOM 203 C1' C A 7 -8.090 -3.870 3.348 1.00 0.00 C ATOM 204 N1 C A 7 -8.194 -2.681 4.240 1.00 0.00 N ATOM 205 C2 C A 7 -7.688 -2.756 5.545 1.00 0.00 C ATOM 206 O2 C A 7 -7.173 -3.788 5.972 1.00 0.00 O ATOM 207 N3 C A 7 -7.765 -1.650 6.343 1.00 0.00 N ATOM 208 C4 C A 7 -8.295 -0.506 5.887 1.00 0.00 C ATOM 209 N4 C A 7 -8.329 0.547 6.705 1.00 0.00 N ATOM 210 C5 C A 7 -8.795 -0.393 4.545 1.00 0.00 C ATOM 211 C6 C A 7 -8.720 -1.499 3.766 1.00 0.00 C ATOM 0 H5' C A 7 -11.361 -4.062 1.360 1.00 0.00 H new ATOM 0 H5'' C A 7 -10.572 -2.621 1.968 1.00 0.00 H new ATOM 0 H4' C A 7 -8.919 -4.334 0.273 1.00 0.00 H new ATOM 0 H3' C A 7 -10.319 -5.952 1.967 1.00 0.00 H new ATOM 0 H2' C A 7 -10.114 -4.443 3.970 1.00 0.00 H new ATOM 0 HO2' C A 7 -8.309 -5.565 5.151 1.00 0.00 H new ATOM 0 H1' C A 7 -7.137 -4.331 3.608 1.00 0.00 H new ATOM 0 H41 C A 7 -8.727 1.430 6.384 1.00 0.00 H new ATOM 0 H42 C A 7 -7.957 0.470 7.652 1.00 0.00 H new ATOM 0 H5 C A 7 -9.212 0.532 4.174 1.00 0.00 H new ATOM 0 H6 C A 7 -9.081 -1.453 2.749 1.00 0.00 H new ATOM 223 P C A 8 -8.481 -7.321 0.449 1.00 0.00 P ATOM 224 OP1 C A 8 -9.884 -7.776 0.317 1.00 0.00 O ATOM 225 OP2 C A 8 -7.401 -8.325 0.549 1.00 0.00 O ATOM 226 O5' C A 8 -8.123 -6.357 -0.810 1.00 0.00 O ATOM 227 C5' C A 8 -9.105 -5.956 -1.758 1.00 0.00 C ATOM 228 C4' C A 8 -8.537 -4.990 -2.810 1.00 0.00 C ATOM 229 O4' C A 8 -8.154 -3.733 -2.266 1.00 0.00 O ATOM 230 C3' C A 8 -7.315 -5.536 -3.549 1.00 0.00 C ATOM 231 O3' C A 8 -7.641 -6.370 -4.643 1.00 0.00 O ATOM 232 C2' C A 8 -6.634 -4.246 -3.994 1.00 0.00 C ATOM 233 O2' C A 8 -7.265 -3.660 -5.120 1.00 0.00 O ATOM 234 C1' C A 8 -6.867 -3.355 -2.764 1.00 0.00 C ATOM 235 N1 C A 8 -5.810 -3.426 -1.712 1.00 0.00 N ATOM 236 C2 C A 8 -4.475 -3.102 -2.033 1.00 0.00 C ATOM 237 O2 C A 8 -4.108 -2.874 -3.185 1.00 0.00 O ATOM 238 N3 C A 8 -3.554 -3.050 -1.028 1.00 0.00 N ATOM 239 C4 C A 8 -3.944 -3.034 0.250 1.00 0.00 C ATOM 240 N4 C A 8 -3.020 -3.023 1.209 1.00 0.00 N ATOM 241 C5 C A 8 -5.337 -2.965 0.576 1.00 0.00 C ATOM 242 C6 C A 8 -6.213 -3.234 -0.414 1.00 0.00 C ATOM 0 H5' C A 8 -9.935 -5.477 -1.238 1.00 0.00 H new ATOM 0 H5'' C A 8 -9.507 -6.838 -2.257 1.00 0.00 H new ATOM 0 H4' C A 8 -9.369 -4.869 -3.504 1.00 0.00 H new ATOM 0 H3' C A 8 -6.696 -6.187 -2.931 1.00 0.00 H new ATOM 0 H2' C A 8 -5.595 -4.393 -4.291 1.00 0.00 H new ATOM 0 HO2' C A 8 -7.684 -4.361 -5.662 1.00 0.00 H new ATOM 0 HO3' C A 8 -6.818 -6.683 -5.072 1.00 0.00 H new ATOM 0 H1' C A 8 -6.820 -2.307 -3.060 1.00 0.00 H new ATOM 0 H41 C A 8 -3.302 -3.011 2.189 1.00 0.00 H new ATOM 0 H42 C A 8 -2.030 -3.027 0.963 1.00 0.00 H new ATOM 0 H5 C A 8 -5.671 -2.709 1.571 1.00 0.00 H new ATOM 0 H6 C A 8 -7.265 -3.300 -0.178 1.00 0.00 H new TER 255 C A 8