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 4.039 6.472 -10.172 1.00 0.00 O ATOM 2 C5' DG A 1 4.051 6.937 -8.835 1.00 0.00 C ATOM 3 C4' DG A 1 2.621 7.099 -8.303 1.00 0.00 C ATOM 4 O4' DG A 1 2.025 5.822 -8.119 1.00 0.00 O ATOM 5 C3' DG A 1 2.608 7.787 -6.936 1.00 0.00 C ATOM 6 O3' DG A 1 1.387 8.498 -6.802 1.00 0.00 O ATOM 7 C2' DG A 1 2.742 6.597 -5.989 1.00 0.00 C ATOM 8 C1' DG A 1 1.959 5.514 -6.734 1.00 0.00 C ATOM 9 N9 DG A 1 2.491 4.147 -6.513 1.00 0.00 N ATOM 10 C8 DG A 1 3.790 3.708 -6.594 1.00 0.00 C ATOM 11 N7 DG A 1 3.939 2.428 -6.407 1.00 0.00 N ATOM 12 C5 DG A 1 2.643 1.974 -6.172 1.00 0.00 C ATOM 13 C6 DG A 1 2.162 0.651 -5.897 1.00 0.00 C ATOM 14 O6 DG A 1 2.806 -0.393 -5.819 1.00 0.00 O ATOM 15 N1 DG A 1 0.785 0.616 -5.700 1.00 0.00 N ATOM 16 C2 DG A 1 -0.035 1.723 -5.753 1.00 0.00 C ATOM 17 N2 DG A 1 -1.329 1.524 -5.512 1.00 0.00 N ATOM 18 N3 DG A 1 0.403 2.963 -6.023 1.00 0.00 N ATOM 19 C4 DG A 1 1.751 3.024 -6.221 1.00 0.00 C ATOM 0 H5' DG A 1 4.574 7.892 -8.782 1.00 0.00 H new ATOM 0 H5'' DG A 1 4.601 6.237 -8.206 1.00 0.00 H new ATOM 0 H4' DG A 1 2.077 7.698 -9.033 1.00 0.00 H new ATOM 0 H3' DG A 1 3.386 8.528 -6.754 1.00 0.00 H new ATOM 0 H2' DG A 1 3.783 6.314 -5.833 1.00 0.00 H new ATOM 0 H2'' DG A 1 2.317 6.806 -5.007 1.00 0.00 H new ATOM 0 HO5' DG A 1 4.960 6.377 -10.493 1.00 0.00 H new ATOM 0 H1' DG A 1 0.937 5.510 -6.356 1.00 0.00 H new ATOM 0 H8 DG A 1 4.619 4.370 -6.796 1.00 0.00 H new ATOM 0 H1 DG A 1 0.354 -0.287 -5.504 1.00 0.00 H new ATOM 0 H21 DG A 1 -1.979 2.309 -5.539 1.00 0.00 H new ATOM 0 H22 DG A 1 -1.670 0.586 -5.301 1.00 0.00 H new ATOM 32 P DC A 2 1.024 9.383 -5.497 1.00 0.00 P ATOM 33 OP1 DC A 2 0.134 10.483 -5.930 1.00 0.00 O ATOM 34 OP2 DC A 2 2.280 9.695 -4.776 1.00 0.00 O ATOM 35 O5' DC A 2 0.169 8.339 -4.612 1.00 0.00 O ATOM 36 C5' DC A 2 -1.127 7.933 -5.016 1.00 0.00 C ATOM 37 C4' DC A 2 -1.742 6.906 -4.060 1.00 0.00 C ATOM 38 O4' DC A 2 -1.011 5.691 -4.099 1.00 0.00 O ATOM 39 C3' DC A 2 -1.797 7.376 -2.597 1.00 0.00 C ATOM 40 O3' DC A 2 -3.124 7.182 -2.123 1.00 0.00 O ATOM 41 C2' DC A 2 -0.776 6.458 -1.924 1.00 0.00 C ATOM 42 C1' DC A 2 -0.926 5.198 -2.777 1.00 0.00 C ATOM 43 N1 DC A 2 0.192 4.217 -2.676 1.00 0.00 N ATOM 44 C2 DC A 2 -0.106 2.858 -2.478 1.00 0.00 C ATOM 45 O2 DC A 2 -1.254 2.468 -2.273 1.00 0.00 O ATOM 46 N3 DC A 2 0.906 1.945 -2.546 1.00 0.00 N ATOM 47 C4 DC A 2 2.161 2.332 -2.792 1.00 0.00 C ATOM 48 N4 DC A 2 3.101 1.395 -2.882 1.00 0.00 N ATOM 49 C5 DC A 2 2.503 3.712 -2.975 1.00 0.00 C ATOM 50 C6 DC A 2 1.492 4.613 -2.906 1.00 0.00 C ATOM 0 H5' DC A 2 -1.075 7.507 -6.018 1.00 0.00 H new ATOM 0 H5'' DC A 2 -1.777 8.806 -5.074 1.00 0.00 H new ATOM 0 H4' DC A 2 -2.765 6.767 -4.408 1.00 0.00 H new ATOM 0 H3' DC A 2 -1.566 8.426 -2.418 1.00 0.00 H new ATOM 0 H2' DC A 2 0.234 6.865 -1.961 1.00 0.00 H new ATOM 0 H2'' DC A 2 -1.009 6.278 -0.875 1.00 0.00 H new ATOM 0 H1' DC A 2 -1.793 4.632 -2.436 1.00 0.00 H new ATOM 0 H41 DC A 2 4.068 1.659 -3.069 1.00 0.00 H new ATOM 0 H42 DC A 2 2.854 0.412 -2.764 1.00 0.00 H new ATOM 0 H5 DC A 2 3.521 4.021 -3.160 1.00 0.00 H new ATOM 0 H6 DC A 2 1.710 5.663 -3.034 1.00 0.00 H new ATOM 62 P DG A 3 -3.663 7.811 -0.732 1.00 0.00 P ATOM 63 OP1 DG A 3 -5.144 7.767 -0.761 1.00 0.00 O ATOM 64 OP2 DG A 3 -2.976 9.100 -0.498 1.00 0.00 O ATOM 65 O5' DG A 3 -3.140 6.756 0.367 1.00 0.00 O ATOM 66 C5' DG A 3 -3.737 5.479 0.527 1.00 0.00 C ATOM 67 C4' DG A 3 -2.914 4.600 1.480 1.00 0.00 C ATOM 68 O4' DG A 3 -1.691 4.233 0.850 1.00 0.00 O ATOM 69 C3' DG A 3 -2.564 5.317 2.798 1.00 0.00 C ATOM 70 O3' DG A 3 -2.679 4.460 3.920 1.00 0.00 O ATOM 71 C2' DG A 3 -1.089 5.640 2.596 1.00 0.00 C ATOM 72 C1' DG A 3 -0.660 4.412 1.797 1.00 0.00 C ATOM 73 N9 DG A 3 0.677 4.532 1.169 1.00 0.00 N ATOM 74 C8 DG A 3 1.427 5.657 0.924 1.00 0.00 C ATOM 75 N7 DG A 3 2.636 5.419 0.497 1.00 0.00 N ATOM 76 C5 DG A 3 2.706 4.030 0.458 1.00 0.00 C ATOM 77 C6 DG A 3 3.793 3.168 0.096 1.00 0.00 C ATOM 78 O6 DG A 3 4.925 3.473 -0.275 1.00 0.00 O ATOM 79 N1 DG A 3 3.465 1.819 0.199 1.00 0.00 N ATOM 80 C2 DG A 3 2.227 1.353 0.592 1.00 0.00 C ATOM 81 N2 DG A 3 2.077 0.033 0.620 1.00 0.00 N ATOM 82 N3 DG A 3 1.208 2.149 0.948 1.00 0.00 N ATOM 83 C4 DG A 3 1.506 3.478 0.855 1.00 0.00 C ATOM 0 H5' DG A 3 -3.821 4.989 -0.443 1.00 0.00 H new ATOM 0 H5'' DG A 3 -4.749 5.593 0.915 1.00 0.00 H new ATOM 0 H4' DG A 3 -3.528 3.730 1.712 1.00 0.00 H new ATOM 0 H3' DG A 3 -3.218 6.167 2.992 1.00 0.00 H new ATOM 0 H2' DG A 3 -0.937 6.569 2.047 1.00 0.00 H new ATOM 0 H2'' DG A 3 -0.549 5.734 3.538 1.00 0.00 H new ATOM 0 H1' DG A 3 -0.535 3.547 2.448 1.00 0.00 H new ATOM 0 H8 DG A 3 1.046 6.657 1.073 1.00 0.00 H new ATOM 0 H1 DG A 3 4.184 1.133 -0.030 1.00 0.00 H new ATOM 0 H21 DG A 3 1.185 -0.373 0.902 1.00 0.00 H new ATOM 0 H22 DG A 3 2.854 -0.574 0.359 1.00 0.00 H new ATOM 95 P DA A 4 -4.078 4.228 4.688 1.00 0.00 P ATOM 96 OP1 DA A 4 -5.192 4.278 3.715 1.00 0.00 O ATOM 97 OP2 DA A 4 -4.096 5.106 5.878 1.00 0.00 O ATOM 98 O5' DA A 4 -3.889 2.706 5.182 1.00 0.00 O ATOM 99 C5' DA A 4 -4.089 1.602 4.313 1.00 0.00 C ATOM 100 C4' DA A 4 -3.021 0.523 4.530 1.00 0.00 C ATOM 101 O4' DA A 4 -1.790 0.991 4.001 1.00 0.00 O ATOM 102 C3' DA A 4 -2.797 0.157 6.006 1.00 0.00 C ATOM 103 O3' DA A 4 -2.830 -1.257 6.132 1.00 0.00 O ATOM 104 C2' DA A 4 -1.428 0.781 6.288 1.00 0.00 C ATOM 105 C1' DA A 4 -0.757 0.708 4.920 1.00 0.00 C ATOM 106 N9 DA A 4 0.326 1.704 4.744 1.00 0.00 N ATOM 107 C8 DA A 4 0.274 3.065 4.929 1.00 0.00 C ATOM 108 N7 DA A 4 1.373 3.697 4.615 1.00 0.00 N ATOM 109 C5 DA A 4 2.227 2.674 4.206 1.00 0.00 C ATOM 110 C6 DA A 4 3.559 2.654 3.728 1.00 0.00 C ATOM 111 N6 DA A 4 4.291 3.754 3.544 1.00 0.00 N ATOM 112 N1 DA A 4 4.133 1.473 3.429 1.00 0.00 N ATOM 113 C2 DA A 4 3.412 0.363 3.582 1.00 0.00 C ATOM 114 N3 DA A 4 2.154 0.245 3.997 1.00 0.00 N ATOM 115 C4 DA A 4 1.604 1.453 4.298 1.00 0.00 C ATOM 0 H5' DA A 4 -4.061 1.941 3.278 1.00 0.00 H new ATOM 0 H5'' DA A 4 -5.078 1.177 4.483 1.00 0.00 H new ATOM 0 H4' DA A 4 -3.379 -0.375 4.026 1.00 0.00 H new ATOM 0 H3' DA A 4 -3.544 0.517 6.714 1.00 0.00 H new ATOM 0 H2' DA A 4 -1.513 1.807 6.646 1.00 0.00 H new ATOM 0 H2'' DA A 4 -0.874 0.225 7.044 1.00 0.00 H new ATOM 0 H1' DA A 4 -0.290 -0.268 4.786 1.00 0.00 H new ATOM 0 H8 DA A 4 -0.604 3.570 5.303 1.00 0.00 H new ATOM 0 H61 DA A 4 5.247 3.678 3.197 1.00 0.00 H new ATOM 0 H62 DA A 4 3.895 4.671 3.751 1.00 0.00 H new ATOM 0 H2 DA A 4 3.915 -0.561 3.337 1.00 0.00 H new ATOM 127 P DA A 5 -2.598 -2.030 7.535 1.00 0.00 P ATOM 128 OP1 DA A 5 -3.376 -3.288 7.507 1.00 0.00 O ATOM 129 OP2 DA A 5 -2.789 -1.077 8.654 1.00 0.00 O ATOM 130 O5' DA A 5 -1.030 -2.386 7.440 1.00 0.00 O ATOM 131 C5' DA A 5 -0.546 -3.270 6.442 1.00 0.00 C ATOM 132 C4' DA A 5 0.982 -3.347 6.464 1.00 0.00 C ATOM 133 O4' DA A 5 1.543 -2.080 6.152 1.00 0.00 O ATOM 134 C3' DA A 5 1.558 -3.792 7.819 1.00 0.00 C ATOM 135 O3' DA A 5 2.527 -4.820 7.666 1.00 0.00 O ATOM 136 C2' DA A 5 2.250 -2.525 8.307 1.00 0.00 C ATOM 137 C1' DA A 5 2.674 -1.912 6.978 1.00 0.00 C ATOM 138 N9 DA A 5 3.056 -0.488 7.093 1.00 0.00 N ATOM 139 C8 DA A 5 2.307 0.569 7.551 1.00 0.00 C ATOM 140 N7 DA A 5 2.929 1.716 7.524 1.00 0.00 N ATOM 141 C5 DA A 5 4.182 1.397 7.005 1.00 0.00 C ATOM 142 C6 DA A 5 5.331 2.163 6.692 1.00 0.00 C ATOM 143 N6 DA A 5 5.401 3.486 6.857 1.00 0.00 N ATOM 144 N1 DA A 5 6.419 1.544 6.194 1.00 0.00 N ATOM 145 C2 DA A 5 6.365 0.228 6.000 1.00 0.00 C ATOM 146 N3 DA A 5 5.358 -0.606 6.245 1.00 0.00 N ATOM 147 C4 DA A 5 4.273 0.050 6.751 1.00 0.00 C ATOM 0 H5' DA A 5 -0.882 -2.934 5.461 1.00 0.00 H new ATOM 0 H5'' DA A 5 -0.965 -4.264 6.599 1.00 0.00 H new ATOM 0 H4' DA A 5 1.246 -4.098 5.720 1.00 0.00 H new ATOM 0 H3' DA A 5 0.795 -4.190 8.488 1.00 0.00 H new ATOM 0 H2' DA A 5 1.578 -1.875 8.868 1.00 0.00 H new ATOM 0 H2'' DA A 5 3.100 -2.740 8.955 1.00 0.00 H new ATOM 0 H1' DA A 5 3.568 -2.393 6.581 1.00 0.00 H new ATOM 0 H8 DA A 5 1.292 0.460 7.903 1.00 0.00 H new ATOM 0 H61 DA A 5 6.256 3.986 6.614 1.00 0.00 H new ATOM 0 H62 DA A 5 4.599 3.997 7.226 1.00 0.00 H new ATOM 0 H2 DA A 5 7.257 -0.222 5.589 1.00 0.00 H new ATOM 159 P DA A 6 2.121 -6.386 7.584 1.00 0.00 P ATOM 160 OP1 DA A 6 0.658 -6.499 7.394 1.00 0.00 O ATOM 161 OP2 DA A 6 2.750 -7.057 8.742 1.00 0.00 O ATOM 162 O5' DA A 6 2.871 -6.931 6.252 1.00 0.00 O ATOM 163 C5' DA A 6 2.570 -6.517 4.923 1.00 0.00 C ATOM 164 C4' DA A 6 1.188 -6.981 4.420 1.00 0.00 C ATOM 165 O4' DA A 6 0.304 -5.865 4.363 1.00 0.00 O ATOM 166 C3' DA A 6 1.252 -7.569 3.001 1.00 0.00 C ATOM 167 O3' DA A 6 0.266 -8.587 2.871 1.00 0.00 O ATOM 168 C2' DA A 6 0.970 -6.332 2.156 1.00 0.00 C ATOM 169 C1' DA A 6 -0.060 -5.603 3.016 1.00 0.00 C ATOM 170 N9 DA A 6 -0.089 -4.147 2.728 1.00 0.00 N ATOM 171 C8 DA A 6 0.940 -3.243 2.809 1.00 0.00 C ATOM 172 N7 DA A 6 0.648 -2.052 2.368 1.00 0.00 N ATOM 173 C5 DA A 6 -0.685 -2.159 1.981 1.00 0.00 C ATOM 174 C6 DA A 6 -1.612 -1.249 1.412 1.00 0.00 C ATOM 175 N6 DA A 6 -1.326 0.021 1.113 1.00 0.00 N ATOM 176 N1 DA A 6 -2.859 -1.675 1.142 1.00 0.00 N ATOM 177 C2 DA A 6 -3.176 -2.938 1.424 1.00 0.00 C ATOM 178 N3 DA A 6 -2.409 -3.887 1.956 1.00 0.00 N ATOM 179 C4 DA A 6 -1.150 -3.432 2.214 1.00 0.00 C ATOM 0 H5' DA A 6 3.338 -6.901 4.251 1.00 0.00 H new ATOM 0 H5'' DA A 6 2.617 -5.429 4.873 1.00 0.00 H new ATOM 0 H4' DA A 6 0.842 -7.746 5.115 1.00 0.00 H new ATOM 0 H3' DA A 6 2.186 -8.055 2.719 1.00 0.00 H new ATOM 0 H2' DA A 6 1.866 -5.733 1.994 1.00 0.00 H new ATOM 0 H2'' DA A 6 0.576 -6.588 1.173 1.00 0.00 H new ATOM 0 H1' DA A 6 -1.069 -5.956 2.804 1.00 0.00 H new ATOM 0 H8 DA A 6 1.912 -3.497 3.206 1.00 0.00 H new ATOM 0 H61 DA A 6 -2.042 0.622 0.705 1.00 0.00 H new ATOM 0 H62 DA A 6 -0.392 0.389 1.293 1.00 0.00 H new ATOM 0 H2 DA A 6 -4.189 -3.230 1.190 1.00 0.00 H new ATOM 191 P DG A 7 0.122 -9.512 1.549 1.00 0.00 P ATOM 192 OP1 DG A 7 -0.604 -10.745 1.927 1.00 0.00 O ATOM 193 OP2 DG A 7 1.445 -9.616 0.895 1.00 0.00 O ATOM 194 O5' DG A 7 -0.837 -8.633 0.598 1.00 0.00 O ATOM 195 C5' DG A 7 -2.175 -8.345 0.963 1.00 0.00 C ATOM 196 C4' DG A 7 -2.835 -7.405 -0.052 1.00 0.00 C ATOM 197 O4' DG A 7 -2.145 -6.164 -0.059 1.00 0.00 O ATOM 198 C3' DG A 7 -2.830 -7.966 -1.482 1.00 0.00 C ATOM 199 O3' DG A 7 -4.130 -7.821 -2.042 1.00 0.00 O ATOM 200 C2' DG A 7 -1.765 -7.102 -2.154 1.00 0.00 C ATOM 201 C1' DG A 7 -1.895 -5.781 -1.394 1.00 0.00 C ATOM 202 N9 DG A 7 -0.674 -4.939 -1.459 1.00 0.00 N ATOM 203 C8 DG A 7 0.637 -5.326 -1.322 1.00 0.00 C ATOM 204 N7 DG A 7 1.503 -4.364 -1.457 1.00 0.00 N ATOM 205 C5 DG A 7 0.716 -3.240 -1.700 1.00 0.00 C ATOM 206 C6 DG A 7 1.103 -1.885 -1.962 1.00 0.00 C ATOM 207 O6 DG A 7 2.238 -1.420 -2.044 1.00 0.00 O ATOM 208 N1 DG A 7 0.011 -1.042 -2.152 1.00 0.00 N ATOM 209 C2 DG A 7 -1.300 -1.467 -2.139 1.00 0.00 C ATOM 210 N2 DG A 7 -2.227 -0.534 -2.338 1.00 0.00 N ATOM 211 N3 DG A 7 -1.673 -2.744 -1.934 1.00 0.00 N ATOM 212 C4 DG A 7 -0.619 -3.583 -1.707 1.00 0.00 C ATOM 0 H5' DG A 7 -2.195 -7.888 1.952 1.00 0.00 H new ATOM 0 H5'' DG A 7 -2.745 -9.272 1.028 1.00 0.00 H new ATOM 0 H4' DG A 7 -3.874 -7.287 0.257 1.00 0.00 H new ATOM 0 H3' DG A 7 -2.604 -9.028 -1.582 1.00 0.00 H new ATOM 0 H2' DG A 7 -0.769 -7.533 -2.054 1.00 0.00 H new ATOM 0 H2'' DG A 7 -1.954 -6.979 -3.220 1.00 0.00 H new ATOM 0 H1' DG A 7 -2.683 -5.168 -1.831 1.00 0.00 H new ATOM 0 H8 DG A 7 0.926 -6.347 -1.119 1.00 0.00 H new ATOM 0 H1 DG A 7 0.192 -0.051 -2.310 1.00 0.00 H new ATOM 0 H21 DG A 7 -3.215 -0.789 -2.339 1.00 0.00 H new ATOM 0 H22 DG A 7 -1.950 0.436 -2.489 1.00 0.00 H new ATOM 224 P DC A 8 -4.518 -8.310 -3.539 1.00 0.00 P ATOM 225 OP1 DC A 8 -5.907 -8.817 -3.520 1.00 0.00 O ATOM 226 OP2 DC A 8 -3.433 -9.161 -4.078 1.00 0.00 O ATOM 227 O5' DC A 8 -4.503 -6.917 -4.347 1.00 0.00 O ATOM 228 C5' DC A 8 -5.477 -5.920 -4.091 1.00 0.00 C ATOM 229 C4' DC A 8 -5.234 -4.674 -4.948 1.00 0.00 C ATOM 230 O4' DC A 8 -3.995 -4.093 -4.573 1.00 0.00 O ATOM 231 C3' DC A 8 -5.178 -4.980 -6.455 1.00 0.00 C ATOM 232 O3' DC A 8 -5.938 -4.039 -7.194 1.00 0.00 O ATOM 233 C2' DC A 8 -3.696 -4.822 -6.772 1.00 0.00 C ATOM 234 C1' DC A 8 -3.301 -3.752 -5.753 1.00 0.00 C ATOM 235 N1 DC A 8 -1.837 -3.672 -5.496 1.00 0.00 N ATOM 236 C2 DC A 8 -1.179 -2.448 -5.679 1.00 0.00 C ATOM 237 O2 DC A 8 -1.782 -1.441 -6.048 1.00 0.00 O ATOM 238 N3 DC A 8 0.163 -2.384 -5.455 1.00 0.00 N ATOM 239 C4 DC A 8 0.846 -3.460 -5.055 1.00 0.00 C ATOM 240 N4 DC A 8 2.151 -3.323 -4.836 1.00 0.00 N ATOM 241 C5 DC A 8 0.204 -4.726 -4.855 1.00 0.00 C ATOM 242 C6 DC A 8 -1.132 -4.781 -5.084 1.00 0.00 C ATOM 0 H5' DC A 8 -5.454 -5.649 -3.036 1.00 0.00 H new ATOM 0 H5'' DC A 8 -6.471 -6.318 -4.297 1.00 0.00 H new ATOM 0 H4' DC A 8 -6.073 -4.000 -4.774 1.00 0.00 H new ATOM 0 H3' DC A 8 -5.583 -5.960 -6.708 1.00 0.00 H new ATOM 0 H2' DC A 8 -3.142 -5.750 -6.633 1.00 0.00 H new ATOM 0 H2'' DC A 8 -3.525 -4.499 -7.799 1.00 0.00 H new ATOM 0 HO3' DC A 8 -5.885 -4.254 -8.149 1.00 0.00 H new ATOM 0 H1' DC A 8 -3.561 -2.764 -6.134 1.00 0.00 H new ATOM 0 H41 DC A 8 2.704 -4.124 -4.530 1.00 0.00 H new ATOM 0 H42 DC A 8 2.599 -2.417 -4.974 1.00 0.00 H new ATOM 0 H5 DC A 8 0.759 -5.596 -4.537 1.00 0.00 H new ATOM 0 H6 DC A 8 -1.654 -5.715 -4.940 1.00 0.00 H new TER 255 DC A 8