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 4.006 6.430 -10.158 1.00 0.00 O ATOM 2 C5' DG A 1 4.022 6.914 -8.828 1.00 0.00 C ATOM 3 C4' DG A 1 2.590 7.090 -8.301 1.00 0.00 C ATOM 4 O4' DG A 1 1.987 5.819 -8.102 1.00 0.00 O ATOM 5 C3' DG A 1 2.575 7.792 -6.941 1.00 0.00 C ATOM 6 O3' DG A 1 1.353 8.501 -6.816 1.00 0.00 O ATOM 7 C2' DG A 1 2.712 6.613 -5.982 1.00 0.00 C ATOM 8 C1' DG A 1 1.935 5.517 -6.715 1.00 0.00 C ATOM 9 N9 DG A 1 2.479 4.156 -6.492 1.00 0.00 N ATOM 10 C8 DG A 1 3.782 3.726 -6.565 1.00 0.00 C ATOM 11 N7 DG A 1 3.941 2.446 -6.382 1.00 0.00 N ATOM 12 C5 DG A 1 2.647 1.981 -6.157 1.00 0.00 C ATOM 13 C6 DG A 1 2.174 0.654 -5.889 1.00 0.00 C ATOM 14 O6 DG A 1 2.826 -0.385 -5.812 1.00 0.00 O ATOM 15 N1 DG A 1 0.795 0.606 -5.699 1.00 0.00 N ATOM 16 C2 DG A 1 -0.032 1.708 -5.751 1.00 0.00 C ATOM 17 N2 DG A 1 -1.324 1.498 -5.516 1.00 0.00 N ATOM 18 N3 DG A 1 0.398 2.951 -6.016 1.00 0.00 N ATOM 19 C4 DG A 1 1.746 3.025 -6.208 1.00 0.00 C ATOM 0 H5' DG A 1 4.550 7.867 -8.788 1.00 0.00 H new ATOM 0 H5'' DG A 1 4.568 6.220 -8.189 1.00 0.00 H new ATOM 0 H4' DG A 1 2.053 7.684 -9.040 1.00 0.00 H new ATOM 0 H3' DG A 1 3.351 8.537 -6.766 1.00 0.00 H new ATOM 0 H2' DG A 1 3.754 6.337 -5.821 1.00 0.00 H new ATOM 0 H2'' DG A 1 2.285 6.831 -5.003 1.00 0.00 H new ATOM 0 HO5' DG A 1 4.926 6.325 -10.479 1.00 0.00 H new ATOM 0 H1' DG A 1 0.916 5.505 -6.327 1.00 0.00 H new ATOM 0 H8 DG A 1 4.607 4.395 -6.758 1.00 0.00 H new ATOM 0 H1 DG A 1 0.370 -0.302 -5.509 1.00 0.00 H new ATOM 0 H21 DG A 1 -1.980 2.278 -5.542 1.00 0.00 H new ATOM 0 H22 DG A 1 -1.658 0.557 -5.310 1.00 0.00 H new ATOM 32 P DC A 2 0.990 9.397 -5.519 1.00 0.00 P ATOM 33 OP1 DC A 2 0.094 10.489 -5.960 1.00 0.00 O ATOM 34 OP2 DC A 2 2.247 9.722 -4.804 1.00 0.00 O ATOM 35 O5' DC A 2 0.143 8.356 -4.622 1.00 0.00 O ATOM 36 C5' DC A 2 -1.152 7.940 -5.020 1.00 0.00 C ATOM 37 C4' DC A 2 -1.755 6.910 -4.057 1.00 0.00 C ATOM 38 O4' DC A 2 -1.017 5.697 -4.098 1.00 0.00 O ATOM 39 C3' DC A 2 -1.804 7.383 -2.596 1.00 0.00 C ATOM 40 O3' DC A 2 -3.129 7.189 -2.118 1.00 0.00 O ATOM 41 C2' DC A 2 -0.780 6.465 -1.925 1.00 0.00 C ATOM 42 C1' DC A 2 -0.929 5.204 -2.775 1.00 0.00 C ATOM 43 N1 DC A 2 0.188 4.222 -2.674 1.00 0.00 N ATOM 44 C2 DC A 2 -0.112 2.863 -2.481 1.00 0.00 C ATOM 45 O2 DC A 2 -1.262 2.473 -2.283 1.00 0.00 O ATOM 46 N3 DC A 2 0.899 1.950 -2.542 1.00 0.00 N ATOM 47 C4 DC A 2 2.156 2.335 -2.781 1.00 0.00 C ATOM 48 N4 DC A 2 3.094 1.397 -2.873 1.00 0.00 N ATOM 49 C5 DC A 2 2.499 3.716 -2.963 1.00 0.00 C ATOM 50 C6 DC A 2 1.489 4.617 -2.900 1.00 0.00 C ATOM 0 H5' DC A 2 -1.102 7.512 -6.021 1.00 0.00 H new ATOM 0 H5'' DC A 2 -1.808 8.808 -5.077 1.00 0.00 H new ATOM 0 H4' DC A 2 -2.780 6.764 -4.399 1.00 0.00 H new ATOM 0 H3' DC A 2 -1.572 8.433 -2.419 1.00 0.00 H new ATOM 0 H2' DC A 2 0.230 6.873 -1.964 1.00 0.00 H new ATOM 0 H2'' DC A 2 -1.011 6.286 -0.875 1.00 0.00 H new ATOM 0 H1' DC A 2 -1.794 4.636 -2.432 1.00 0.00 H new ATOM 0 H41 DC A 2 4.062 1.660 -3.055 1.00 0.00 H new ATOM 0 H42 DC A 2 2.845 0.414 -2.762 1.00 0.00 H new ATOM 0 H5 DC A 2 3.518 4.024 -3.143 1.00 0.00 H new ATOM 0 H6 DC A 2 1.708 5.667 -3.030 1.00 0.00 H new ATOM 62 P DG A 3 -3.663 7.814 -0.726 1.00 0.00 P ATOM 63 OP1 DG A 3 -5.143 7.772 -0.748 1.00 0.00 O ATOM 64 OP2 DG A 3 -2.975 9.104 -0.491 1.00 0.00 O ATOM 65 O5' DG A 3 -3.136 6.759 0.372 1.00 0.00 O ATOM 66 C5' DG A 3 -3.733 5.483 0.535 1.00 0.00 C ATOM 67 C4' DG A 3 -2.906 4.606 1.486 1.00 0.00 C ATOM 68 O4' DG A 3 -1.685 4.234 0.853 1.00 0.00 O ATOM 69 C3' DG A 3 -2.548 5.324 2.802 1.00 0.00 C ATOM 70 O3' DG A 3 -2.663 4.466 3.924 1.00 0.00 O ATOM 71 C2' DG A 3 -1.075 5.643 2.594 1.00 0.00 C ATOM 72 C1' DG A 3 -0.649 4.413 1.797 1.00 0.00 C ATOM 73 N9 DG A 3 0.688 4.529 1.165 1.00 0.00 N ATOM 74 C8 DG A 3 1.441 5.652 0.918 1.00 0.00 C ATOM 75 N7 DG A 3 2.649 5.409 0.493 1.00 0.00 N ATOM 76 C5 DG A 3 2.714 4.019 0.457 1.00 0.00 C ATOM 77 C6 DG A 3 3.799 3.152 0.100 1.00 0.00 C ATOM 78 O6 DG A 3 4.932 3.454 -0.272 1.00 0.00 O ATOM 79 N1 DG A 3 3.467 1.805 0.207 1.00 0.00 N ATOM 80 C2 DG A 3 2.229 1.345 0.600 1.00 0.00 C ATOM 81 N2 DG A 3 2.075 0.024 0.631 1.00 0.00 N ATOM 82 N3 DG A 3 1.212 2.144 0.955 1.00 0.00 N ATOM 83 C4 DG A 3 1.513 3.473 0.856 1.00 0.00 C ATOM 0 H5' DG A 3 -3.821 4.992 -0.434 1.00 0.00 H new ATOM 0 H5'' DG A 3 -4.744 5.598 0.927 1.00 0.00 H new ATOM 0 H4' DG A 3 -3.522 3.738 1.721 1.00 0.00 H new ATOM 0 H3' DG A 3 -3.197 6.178 2.999 1.00 0.00 H new ATOM 0 H2' DG A 3 -0.923 6.571 2.042 1.00 0.00 H new ATOM 0 H2'' DG A 3 -0.532 5.739 3.534 1.00 0.00 H new ATOM 0 H1' DG A 3 -0.522 3.549 2.449 1.00 0.00 H new ATOM 0 H8 DG A 3 1.063 6.653 1.064 1.00 0.00 H new ATOM 0 H1 DG A 3 4.184 1.116 -0.019 1.00 0.00 H new ATOM 0 H21 DG A 3 1.182 -0.379 0.914 1.00 0.00 H new ATOM 0 H22 DG A 3 2.850 -0.586 0.372 1.00 0.00 H new ATOM 95 P DA A 4 -4.059 4.235 4.696 1.00 0.00 P ATOM 96 OP1 DA A 4 -5.175 4.287 3.725 1.00 0.00 O ATOM 97 OP2 DA A 4 -4.072 5.115 5.884 1.00 0.00 O ATOM 98 O5' DA A 4 -3.869 2.714 5.190 1.00 0.00 O ATOM 99 C5' DA A 4 -4.072 1.610 4.322 1.00 0.00 C ATOM 100 C4' DA A 4 -3.011 0.526 4.541 1.00 0.00 C ATOM 101 O4' DA A 4 -1.776 0.983 4.007 1.00 0.00 O ATOM 102 C3' DA A 4 -2.785 0.162 6.017 1.00 0.00 C ATOM 103 O3' DA A 4 -2.822 -1.251 6.147 1.00 0.00 O ATOM 104 C2' DA A 4 -1.415 0.784 6.297 1.00 0.00 C ATOM 105 C1' DA A 4 -0.744 0.707 4.929 1.00 0.00 C ATOM 106 N9 DA A 4 0.339 1.703 4.752 1.00 0.00 N ATOM 107 C8 DA A 4 0.285 3.066 4.931 1.00 0.00 C ATOM 108 N7 DA A 4 1.384 3.697 4.619 1.00 0.00 N ATOM 109 C5 DA A 4 2.240 2.675 4.212 1.00 0.00 C ATOM 110 C6 DA A 4 3.572 2.654 3.733 1.00 0.00 C ATOM 111 N6 DA A 4 4.301 3.756 3.545 1.00 0.00 N ATOM 112 N1 DA A 4 4.146 1.474 3.435 1.00 0.00 N ATOM 113 C2 DA A 4 3.426 0.362 3.587 1.00 0.00 C ATOM 114 N3 DA A 4 2.167 0.245 4.005 1.00 0.00 N ATOM 115 C4 DA A 4 1.617 1.454 4.307 1.00 0.00 C ATOM 0 H5' DA A 4 -4.041 1.949 3.286 1.00 0.00 H new ATOM 0 H5'' DA A 4 -5.064 1.190 4.490 1.00 0.00 H new ATOM 0 H4' DA A 4 -3.378 -0.371 4.041 1.00 0.00 H new ATOM 0 H3' DA A 4 -3.530 0.525 6.725 1.00 0.00 H new ATOM 0 H2' DA A 4 -1.499 1.811 6.653 1.00 0.00 H new ATOM 0 H2'' DA A 4 -0.862 0.228 7.054 1.00 0.00 H new ATOM 0 H1' DA A 4 -0.276 -0.269 4.797 1.00 0.00 H new ATOM 0 H8 DA A 4 -0.595 3.572 5.300 1.00 0.00 H new ATOM 0 H61 DA A 4 5.257 3.682 3.197 1.00 0.00 H new ATOM 0 H62 DA A 4 3.902 4.672 3.749 1.00 0.00 H new ATOM 0 H2 DA A 4 3.928 -0.562 3.340 1.00 0.00 H new ATOM 127 P DA A 5 -2.590 -2.020 7.552 1.00 0.00 P ATOM 128 OP1 DA A 5 -3.371 -3.275 7.529 1.00 0.00 O ATOM 129 OP2 DA A 5 -2.775 -1.062 8.666 1.00 0.00 O ATOM 130 O5' DA A 5 -1.023 -2.380 7.453 1.00 0.00 O ATOM 131 C5' DA A 5 -0.544 -3.266 6.456 1.00 0.00 C ATOM 132 C4' DA A 5 0.984 -3.348 6.476 1.00 0.00 C ATOM 133 O4' DA A 5 1.548 -2.084 6.161 1.00 0.00 O ATOM 134 C3' DA A 5 1.564 -3.794 7.828 1.00 0.00 C ATOM 135 O3' DA A 5 2.529 -4.825 7.669 1.00 0.00 O ATOM 136 C2' DA A 5 2.262 -2.530 8.315 1.00 0.00 C ATOM 137 C1' DA A 5 2.682 -1.918 6.983 1.00 0.00 C ATOM 138 N9 DA A 5 3.069 -0.495 7.097 1.00 0.00 N ATOM 139 C8 DA A 5 2.325 0.566 7.554 1.00 0.00 C ATOM 140 N7 DA A 5 2.951 1.712 7.524 1.00 0.00 N ATOM 141 C5 DA A 5 4.202 1.388 7.001 1.00 0.00 C ATOM 142 C6 DA A 5 5.354 2.150 6.686 1.00 0.00 C ATOM 143 N6 DA A 5 5.428 3.471 6.850 1.00 0.00 N ATOM 144 N1 DA A 5 6.439 1.526 6.187 1.00 0.00 N ATOM 145 C2 DA A 5 6.381 0.208 5.999 1.00 0.00 C ATOM 146 N3 DA A 5 5.370 -0.623 6.247 1.00 0.00 N ATOM 147 C4 DA A 5 4.288 0.039 6.751 1.00 0.00 C ATOM 0 H5' DA A 5 -0.880 -2.930 5.475 1.00 0.00 H new ATOM 0 H5'' DA A 5 -0.966 -4.258 6.614 1.00 0.00 H new ATOM 0 H4' DA A 5 1.242 -4.102 5.733 1.00 0.00 H new ATOM 0 H3' DA A 5 0.803 -4.189 8.501 1.00 0.00 H new ATOM 0 H2' DA A 5 1.595 -1.878 8.879 1.00 0.00 H new ATOM 0 H2'' DA A 5 3.114 -2.748 8.959 1.00 0.00 H new ATOM 0 H1' DA A 5 3.573 -2.401 6.582 1.00 0.00 H new ATOM 0 H8 DA A 5 1.310 0.461 7.908 1.00 0.00 H new ATOM 0 H61 DA A 5 6.285 3.968 6.606 1.00 0.00 H new ATOM 0 H62 DA A 5 4.628 3.985 7.220 1.00 0.00 H new ATOM 0 H2 DA A 5 7.272 -0.247 5.592 1.00 0.00 H new ATOM 159 P DA A 6 2.113 -6.388 7.586 1.00 0.00 P ATOM 160 OP1 DA A 6 0.651 -6.495 7.398 1.00 0.00 O ATOM 161 OP2 DA A 6 2.743 -7.063 8.743 1.00 0.00 O ATOM 162 O5' DA A 6 2.858 -6.936 6.251 1.00 0.00 O ATOM 163 C5' DA A 6 2.555 -6.518 4.924 1.00 0.00 C ATOM 164 C4' DA A 6 1.170 -6.977 4.422 1.00 0.00 C ATOM 165 O4' DA A 6 0.290 -5.856 4.373 1.00 0.00 O ATOM 166 C3' DA A 6 1.227 -7.559 3.003 1.00 0.00 C ATOM 167 O3' DA A 6 0.239 -8.575 2.874 1.00 0.00 O ATOM 168 C2' DA A 6 0.945 -6.320 2.162 1.00 0.00 C ATOM 169 C1' DA A 6 -0.081 -5.592 3.029 1.00 0.00 C ATOM 170 N9 DA A 6 -0.110 -4.135 2.741 1.00 0.00 N ATOM 171 C8 DA A 6 0.918 -3.229 2.833 1.00 0.00 C ATOM 172 N7 DA A 6 0.628 -2.039 2.390 1.00 0.00 N ATOM 173 C5 DA A 6 -0.701 -2.147 1.989 1.00 0.00 C ATOM 174 C6 DA A 6 -1.621 -1.239 1.410 1.00 0.00 C ATOM 175 N6 DA A 6 -1.332 0.031 1.110 1.00 0.00 N ATOM 176 N1 DA A 6 -2.866 -1.667 1.126 1.00 0.00 N ATOM 177 C2 DA A 6 -3.183 -2.931 1.402 1.00 0.00 C ATOM 178 N3 DA A 6 -2.420 -3.880 1.941 1.00 0.00 N ATOM 179 C4 DA A 6 -1.165 -3.422 2.216 1.00 0.00 C ATOM 0 H5' DA A 6 3.320 -6.902 4.249 1.00 0.00 H new ATOM 0 H5'' DA A 6 2.605 -5.430 4.876 1.00 0.00 H new ATOM 0 H4' DA A 6 0.824 -7.745 5.113 1.00 0.00 H new ATOM 0 H3' DA A 6 2.159 -8.046 2.716 1.00 0.00 H new ATOM 0 H2' DA A 6 1.842 -5.722 1.998 1.00 0.00 H new ATOM 0 H2'' DA A 6 0.547 -6.573 1.179 1.00 0.00 H new ATOM 0 H1' DA A 6 -1.092 -5.944 2.823 1.00 0.00 H new ATOM 0 H8 DA A 6 1.886 -3.482 3.239 1.00 0.00 H new ATOM 0 H61 DA A 6 -2.044 0.631 0.694 1.00 0.00 H new ATOM 0 H62 DA A 6 -0.400 0.400 1.297 1.00 0.00 H new ATOM 0 H2 DA A 6 -4.193 -3.225 1.156 1.00 0.00 H new ATOM 191 P DG A 7 0.095 -9.501 1.554 1.00 0.00 P ATOM 192 OP1 DG A 7 -0.635 -10.732 1.929 1.00 0.00 O ATOM 193 OP2 DG A 7 1.419 -9.608 0.901 1.00 0.00 O ATOM 194 O5' DG A 7 -0.860 -8.621 0.599 1.00 0.00 O ATOM 195 C5' DG A 7 -2.198 -8.333 0.962 1.00 0.00 C ATOM 196 C4' DG A 7 -2.856 -7.398 -0.059 1.00 0.00 C ATOM 197 O4' DG A 7 -2.168 -6.154 -0.068 1.00 0.00 O ATOM 198 C3' DG A 7 -2.846 -7.964 -1.487 1.00 0.00 C ATOM 199 O3' DG A 7 -4.144 -7.820 -2.051 1.00 0.00 O ATOM 200 C2' DG A 7 -1.780 -7.101 -2.158 1.00 0.00 C ATOM 201 C1' DG A 7 -1.910 -5.778 -1.405 1.00 0.00 C ATOM 202 N9 DG A 7 -0.690 -4.934 -1.467 1.00 0.00 N ATOM 203 C8 DG A 7 0.621 -5.321 -1.320 1.00 0.00 C ATOM 204 N7 DG A 7 1.489 -4.358 -1.453 1.00 0.00 N ATOM 205 C5 DG A 7 0.703 -3.236 -1.704 1.00 0.00 C ATOM 206 C6 DG A 7 1.091 -1.881 -1.966 1.00 0.00 C ATOM 207 O6 DG A 7 2.228 -1.416 -2.044 1.00 0.00 O ATOM 208 N1 DG A 7 0.001 -1.039 -2.161 1.00 0.00 N ATOM 209 C2 DG A 7 -1.311 -1.463 -2.153 1.00 0.00 C ATOM 210 N2 DG A 7 -2.237 -0.529 -2.357 1.00 0.00 N ATOM 211 N3 DG A 7 -1.685 -2.737 -1.949 1.00 0.00 N ATOM 212 C4 DG A 7 -0.634 -3.578 -1.715 1.00 0.00 C ATOM 0 H5' DG A 7 -2.219 -7.872 1.949 1.00 0.00 H new ATOM 0 H5'' DG A 7 -2.767 -9.260 1.031 1.00 0.00 H new ATOM 0 H4' DG A 7 -3.896 -7.281 0.246 1.00 0.00 H new ATOM 0 H3' DG A 7 -2.619 -9.026 -1.583 1.00 0.00 H new ATOM 0 H2' DG A 7 -0.784 -7.532 -2.055 1.00 0.00 H new ATOM 0 H2'' DG A 7 -1.966 -6.981 -3.225 1.00 0.00 H new ATOM 0 H1' DG A 7 -2.695 -5.167 -1.851 1.00 0.00 H new ATOM 0 H8 DG A 7 0.908 -6.341 -1.111 1.00 0.00 H new ATOM 0 H1 DG A 7 0.183 -0.048 -2.319 1.00 0.00 H new ATOM 0 H21 DG A 7 -3.225 -0.783 -2.362 1.00 0.00 H new ATOM 0 H22 DG A 7 -1.959 0.441 -2.508 1.00 0.00 H new ATOM 224 P DC A 8 -4.525 -8.312 -3.547 1.00 0.00 P ATOM 225 OP1 DC A 8 -5.918 -8.814 -3.533 1.00 0.00 O ATOM 226 OP2 DC A 8 -3.443 -9.172 -4.075 1.00 0.00 O ATOM 227 O5' DC A 8 -4.500 -6.924 -4.365 1.00 0.00 O ATOM 228 C5' DC A 8 -5.467 -5.918 -4.123 1.00 0.00 C ATOM 229 C4' DC A 8 -5.211 -4.681 -4.988 1.00 0.00 C ATOM 230 O4' DC A 8 -3.971 -4.102 -4.609 1.00 0.00 O ATOM 231 C3' DC A 8 -5.143 -5.000 -6.493 1.00 0.00 C ATOM 232 O3' DC A 8 -5.894 -4.064 -7.244 1.00 0.00 O ATOM 233 C2' DC A 8 -3.657 -4.847 -6.799 1.00 0.00 C ATOM 234 C1' DC A 8 -3.268 -3.768 -5.786 1.00 0.00 C ATOM 235 N1 DC A 8 -1.804 -3.685 -5.518 1.00 0.00 N ATOM 236 C2 DC A 8 -1.147 -2.463 -5.708 1.00 0.00 C ATOM 237 O2 DC A 8 -1.748 -1.459 -6.089 1.00 0.00 O ATOM 238 N3 DC A 8 0.192 -2.394 -5.472 1.00 0.00 N ATOM 239 C4 DC A 8 0.876 -3.464 -5.058 1.00 0.00 C ATOM 240 N4 DC A 8 2.177 -3.323 -4.827 1.00 0.00 N ATOM 241 C5 DC A 8 0.231 -4.731 -4.853 1.00 0.00 C ATOM 242 C6 DC A 8 -1.103 -4.790 -5.093 1.00 0.00 C ATOM 0 H5' DC A 8 -5.448 -5.638 -3.070 1.00 0.00 H new ATOM 0 H5'' DC A 8 -6.463 -6.310 -4.331 1.00 0.00 H new ATOM 0 H4' DC A 8 -6.049 -4.003 -4.826 1.00 0.00 H new ATOM 0 H3' DC A 8 -5.548 -5.981 -6.742 1.00 0.00 H new ATOM 0 H2' DC A 8 -3.106 -5.775 -6.647 1.00 0.00 H new ATOM 0 H2'' DC A 8 -3.476 -4.534 -7.827 1.00 0.00 H new ATOM 0 HO3' DC A 8 -5.834 -4.286 -8.197 1.00 0.00 H new ATOM 0 H1' DC A 8 -3.523 -2.783 -6.177 1.00 0.00 H new ATOM 0 H41 DC A 8 2.728 -4.121 -4.510 1.00 0.00 H new ATOM 0 H42 DC A 8 2.625 -2.417 -4.967 1.00 0.00 H new ATOM 0 H5 DC A 8 0.783 -5.598 -4.522 1.00 0.00 H new ATOM 0 H6 DC A 8 -1.626 -5.724 -4.947 1.00 0.00 H new TER 255 DC A 8