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 3.898 6.459 -10.232 1.00 0.00 O ATOM 2 C5' DG A 1 3.968 6.913 -8.895 1.00 0.00 C ATOM 3 C4' DG A 1 2.559 7.044 -8.294 1.00 0.00 C ATOM 4 O4' DG A 1 2.005 5.753 -8.084 1.00 0.00 O ATOM 5 C3' DG A 1 2.596 7.735 -6.928 1.00 0.00 C ATOM 6 O3' DG A 1 1.379 8.438 -6.743 1.00 0.00 O ATOM 7 C2' DG A 1 2.777 6.549 -5.984 1.00 0.00 C ATOM 8 C1' DG A 1 1.988 5.450 -6.697 1.00 0.00 C ATOM 9 N9 DG A 1 2.546 4.090 -6.487 1.00 0.00 N ATOM 10 C8 DG A 1 3.852 3.674 -6.568 1.00 0.00 C ATOM 11 N7 DG A 1 4.023 2.395 -6.390 1.00 0.00 N ATOM 12 C5 DG A 1 2.734 1.916 -6.160 1.00 0.00 C ATOM 13 C6 DG A 1 2.275 0.584 -5.896 1.00 0.00 C ATOM 14 O6 DG A 1 2.934 -0.452 -5.820 1.00 0.00 O ATOM 15 N1 DG A 1 0.897 0.522 -5.704 1.00 0.00 N ATOM 16 C2 DG A 1 0.059 1.617 -5.753 1.00 0.00 C ATOM 17 N2 DG A 1 -1.231 1.391 -5.526 1.00 0.00 N ATOM 18 N3 DG A 1 0.478 2.866 -6.013 1.00 0.00 N ATOM 19 C4 DG A 1 1.825 2.952 -6.206 1.00 0.00 C ATOM 0 H5' DG A 1 4.476 7.877 -8.859 1.00 0.00 H new ATOM 0 H5'' DG A 1 4.560 6.218 -8.300 1.00 0.00 H new ATOM 0 H4' DG A 1 1.964 7.630 -8.995 1.00 0.00 H new ATOM 0 H3' DG A 1 3.376 8.482 -6.782 1.00 0.00 H new ATOM 0 H2' DG A 1 3.827 6.283 -5.860 1.00 0.00 H new ATOM 0 H2'' DG A 1 2.381 6.755 -4.990 1.00 0.00 H new ATOM 0 HO5' DG A 1 4.803 6.383 -10.599 1.00 0.00 H new ATOM 0 H1' DG A 1 0.979 5.432 -6.285 1.00 0.00 H new ATOM 0 H8 DG A 1 4.670 4.351 -6.763 1.00 0.00 H new ATOM 0 H1 DG A 1 0.481 -0.390 -5.515 1.00 0.00 H new ATOM 0 H21 DG A 1 -1.896 2.164 -5.550 1.00 0.00 H new ATOM 0 H22 DG A 1 -1.556 0.445 -5.328 1.00 0.00 H new ATOM 32 P DC A 2 1.074 9.330 -5.429 1.00 0.00 P ATOM 33 OP1 DC A 2 0.245 10.482 -5.849 1.00 0.00 O ATOM 34 OP2 DC A 2 2.346 9.565 -4.710 1.00 0.00 O ATOM 35 O5' DC A 2 0.164 8.327 -4.551 1.00 0.00 O ATOM 36 C5' DC A 2 -1.158 8.006 -4.951 1.00 0.00 C ATOM 37 C4' DC A 2 -1.830 7.002 -4.006 1.00 0.00 C ATOM 38 O4' DC A 2 -1.152 5.755 -4.054 1.00 0.00 O ATOM 39 C3' DC A 2 -1.874 7.465 -2.542 1.00 0.00 C ATOM 40 O3' DC A 2 -3.194 7.258 -2.056 1.00 0.00 O ATOM 41 C2' DC A 2 -0.837 6.549 -1.890 1.00 0.00 C ATOM 42 C1' DC A 2 -1.020 5.281 -2.727 1.00 0.00 C ATOM 43 N1 DC A 2 0.096 4.294 -2.655 1.00 0.00 N ATOM 44 C2 DC A 2 -0.205 2.933 -2.485 1.00 0.00 C ATOM 45 O2 DC A 2 -1.357 2.538 -2.302 1.00 0.00 O ATOM 46 N3 DC A 2 0.807 2.021 -2.552 1.00 0.00 N ATOM 47 C4 DC A 2 2.064 2.410 -2.782 1.00 0.00 C ATOM 48 N4 DC A 2 3.006 1.476 -2.877 1.00 0.00 N ATOM 49 C5 DC A 2 2.406 3.792 -2.951 1.00 0.00 C ATOM 50 C6 DC A 2 1.395 4.692 -2.878 1.00 0.00 C ATOM 0 H5' DC A 2 -1.139 7.594 -5.960 1.00 0.00 H new ATOM 0 H5'' DC A 2 -1.754 8.918 -4.990 1.00 0.00 H new ATOM 0 H4' DC A 2 -2.858 6.912 -4.357 1.00 0.00 H new ATOM 0 H3' DC A 2 -1.651 8.516 -2.356 1.00 0.00 H new ATOM 0 H2' DC A 2 0.174 6.950 -1.961 1.00 0.00 H new ATOM 0 H2'' DC A 2 -1.039 6.380 -0.832 1.00 0.00 H new ATOM 0 H1' DC A 2 -1.878 4.725 -2.348 1.00 0.00 H new ATOM 0 H41 DC A 2 3.974 1.744 -3.052 1.00 0.00 H new ATOM 0 H42 DC A 2 2.760 0.491 -2.775 1.00 0.00 H new ATOM 0 H5 DC A 2 3.425 4.103 -3.129 1.00 0.00 H new ATOM 0 H6 DC A 2 1.613 5.743 -2.997 1.00 0.00 H new ATOM 62 P DG A 3 -3.717 7.850 -0.645 1.00 0.00 P ATOM 63 OP1 DG A 3 -5.197 7.791 -0.647 1.00 0.00 O ATOM 64 OP2 DG A 3 -3.040 9.143 -0.397 1.00 0.00 O ATOM 65 O5' DG A 3 -3.161 6.780 0.422 1.00 0.00 O ATOM 66 C5' DG A 3 -3.729 5.487 0.552 1.00 0.00 C ATOM 67 C4' DG A 3 -2.884 4.603 1.480 1.00 0.00 C ATOM 68 O4' DG A 3 -1.661 4.262 0.837 1.00 0.00 O ATOM 69 C3' DG A 3 -2.532 5.304 2.808 1.00 0.00 C ATOM 70 O3' DG A 3 -2.651 4.431 3.916 1.00 0.00 O ATOM 71 C2' DG A 3 -1.058 5.629 2.609 1.00 0.00 C ATOM 72 C1' DG A 3 -0.627 4.417 1.787 1.00 0.00 C ATOM 73 N9 DG A 3 0.710 4.551 1.157 1.00 0.00 N ATOM 74 C8 DG A 3 1.446 5.685 0.913 1.00 0.00 C ATOM 75 N7 DG A 3 2.656 5.462 0.483 1.00 0.00 N ATOM 76 C5 DG A 3 2.742 4.074 0.441 1.00 0.00 C ATOM 77 C6 DG A 3 3.839 3.224 0.075 1.00 0.00 C ATOM 78 O6 DG A 3 4.966 3.544 -0.299 1.00 0.00 O ATOM 79 N1 DG A 3 3.527 1.872 0.175 1.00 0.00 N ATOM 80 C2 DG A 3 2.294 1.392 0.568 1.00 0.00 C ATOM 81 N2 DG A 3 2.159 0.069 0.591 1.00 0.00 N ATOM 82 N3 DG A 3 1.267 2.175 0.930 1.00 0.00 N ATOM 83 C4 DG A 3 1.550 3.507 0.841 1.00 0.00 C ATOM 0 H5' DG A 3 -3.806 5.020 -0.430 1.00 0.00 H new ATOM 0 H5'' DG A 3 -4.742 5.569 0.946 1.00 0.00 H new ATOM 0 H4' DG A 3 -3.484 3.720 1.698 1.00 0.00 H new ATOM 0 H3' DG A 3 -3.182 6.154 3.015 1.00 0.00 H new ATOM 0 H2' DG A 3 -0.907 6.568 2.077 1.00 0.00 H new ATOM 0 H2'' DG A 3 -0.517 5.706 3.552 1.00 0.00 H new ATOM 0 H1' DG A 3 -0.498 3.539 2.420 1.00 0.00 H new ATOM 0 H8 DG A 3 1.054 6.680 1.065 1.00 0.00 H new ATOM 0 H1 DG A 3 4.253 1.194 -0.056 1.00 0.00 H new ATOM 0 H21 DG A 3 1.272 -0.348 0.873 1.00 0.00 H new ATOM 0 H22 DG A 3 2.943 -0.528 0.327 1.00 0.00 H new ATOM 95 P DA A 4 -4.048 4.205 4.689 1.00 0.00 P ATOM 96 OP1 DA A 4 -5.165 4.261 3.717 1.00 0.00 O ATOM 97 OP2 DA A 4 -4.059 5.084 5.879 1.00 0.00 O ATOM 98 O5' DA A 4 -3.863 2.682 5.181 1.00 0.00 O ATOM 99 C5' DA A 4 -4.086 1.580 4.315 1.00 0.00 C ATOM 100 C4' DA A 4 -3.052 0.472 4.550 1.00 0.00 C ATOM 101 O4' DA A 4 -1.805 0.898 4.019 1.00 0.00 O ATOM 102 C3' DA A 4 -2.844 0.117 6.031 1.00 0.00 C ATOM 103 O3' DA A 4 -2.877 -1.294 6.167 1.00 0.00 O ATOM 104 C2' DA A 4 -1.482 0.750 6.325 1.00 0.00 C ATOM 105 C1' DA A 4 -0.788 0.664 4.968 1.00 0.00 C ATOM 106 N9 DA A 4 0.276 1.682 4.789 1.00 0.00 N ATOM 107 C8 DA A 4 0.199 3.041 4.985 1.00 0.00 C ATOM 108 N7 DA A 4 1.284 3.695 4.671 1.00 0.00 N ATOM 109 C5 DA A 4 2.153 2.693 4.244 1.00 0.00 C ATOM 110 C6 DA A 4 3.482 2.702 3.757 1.00 0.00 C ATOM 111 N6 DA A 4 4.192 3.819 3.579 1.00 0.00 N ATOM 112 N1 DA A 4 4.075 1.536 3.439 1.00 0.00 N ATOM 113 C2 DA A 4 3.373 0.412 3.580 1.00 0.00 C ATOM 114 N3 DA A 4 2.122 0.266 4.006 1.00 0.00 N ATOM 115 C4 DA A 4 1.552 1.460 4.327 1.00 0.00 C ATOM 0 H5' DA A 4 -4.037 1.913 3.278 1.00 0.00 H new ATOM 0 H5'' DA A 4 -5.089 1.185 4.476 1.00 0.00 H new ATOM 0 H4' DA A 4 -3.435 -0.422 4.057 1.00 0.00 H new ATOM 0 H3' DA A 4 -3.599 0.479 6.729 1.00 0.00 H new ATOM 0 H2' DA A 4 -1.577 1.780 6.669 1.00 0.00 H new ATOM 0 H2'' DA A 4 -0.938 0.205 7.096 1.00 0.00 H new ATOM 0 H1' DA A 4 -0.299 -0.305 4.866 1.00 0.00 H new ATOM 0 H8 DA A 4 -0.686 3.527 5.367 1.00 0.00 H new ATOM 0 H61 DA A 4 5.147 3.765 3.225 1.00 0.00 H new ATOM 0 H62 DA A 4 3.779 4.726 3.797 1.00 0.00 H new ATOM 0 H2 DA A 4 3.888 -0.499 3.313 1.00 0.00 H new ATOM 127 P DA A 5 -2.647 -2.058 7.573 1.00 0.00 P ATOM 128 OP1 DA A 5 -3.412 -3.324 7.548 1.00 0.00 O ATOM 129 OP2 DA A 5 -2.853 -1.102 8.686 1.00 0.00 O ATOM 130 O5' DA A 5 -1.075 -2.398 7.482 1.00 0.00 O ATOM 131 C5' DA A 5 -0.580 -3.273 6.486 1.00 0.00 C ATOM 132 C4' DA A 5 0.948 -3.337 6.512 1.00 0.00 C ATOM 133 O4' DA A 5 1.504 -2.070 6.190 1.00 0.00 O ATOM 134 C3' DA A 5 1.527 -3.768 7.873 1.00 0.00 C ATOM 135 O3' DA A 5 2.480 -4.814 7.731 1.00 0.00 O ATOM 136 C2' DA A 5 2.244 -2.504 8.331 1.00 0.00 C ATOM 137 C1' DA A 5 2.659 -1.925 6.984 1.00 0.00 C ATOM 138 N9 DA A 5 3.098 -0.514 7.066 1.00 0.00 N ATOM 139 C8 DA A 5 2.410 0.579 7.533 1.00 0.00 C ATOM 140 N7 DA A 5 3.082 1.697 7.482 1.00 0.00 N ATOM 141 C5 DA A 5 4.306 1.319 6.930 1.00 0.00 C ATOM 142 C6 DA A 5 5.480 2.030 6.582 1.00 0.00 C ATOM 143 N6 DA A 5 5.619 3.347 6.743 1.00 0.00 N ATOM 144 N1 DA A 5 6.522 1.359 6.055 1.00 0.00 N ATOM 145 C2 DA A 5 6.403 0.045 5.869 1.00 0.00 C ATOM 146 N3 DA A 5 5.365 -0.741 6.149 1.00 0.00 N ATOM 147 C4 DA A 5 4.328 -0.032 6.683 1.00 0.00 C ATOM 0 H5' DA A 5 -0.915 -2.937 5.505 1.00 0.00 H new ATOM 0 H5'' DA A 5 -0.991 -4.271 6.639 1.00 0.00 H new ATOM 0 H4' DA A 5 1.216 -4.092 5.773 1.00 0.00 H new ATOM 0 H3' DA A 5 0.763 -4.141 8.555 1.00 0.00 H new ATOM 0 H2' DA A 5 1.590 -1.833 8.888 1.00 0.00 H new ATOM 0 H2'' DA A 5 3.099 -2.720 8.972 1.00 0.00 H new ATOM 0 H1' DA A 5 3.528 -2.439 6.573 1.00 0.00 H new ATOM 0 H8 DA A 5 1.400 0.519 7.910 1.00 0.00 H new ATOM 0 H61 DA A 5 6.490 3.805 6.473 1.00 0.00 H new ATOM 0 H62 DA A 5 4.854 3.896 7.136 1.00 0.00 H new ATOM 0 H2 DA A 5 7.261 -0.447 5.434 1.00 0.00 H new ATOM 159 P DA A 6 2.046 -6.371 7.653 1.00 0.00 P ATOM 160 OP1 DA A 6 0.585 -6.462 7.443 1.00 0.00 O ATOM 161 OP2 DA A 6 2.649 -7.046 8.824 1.00 0.00 O ATOM 162 O5' DA A 6 2.805 -6.936 6.332 1.00 0.00 O ATOM 163 C5' DA A 6 2.532 -6.516 5.001 1.00 0.00 C ATOM 164 C4' DA A 6 1.151 -6.960 4.473 1.00 0.00 C ATOM 165 O4' DA A 6 0.292 -5.826 4.383 1.00 0.00 O ATOM 166 C3' DA A 6 1.230 -7.567 3.065 1.00 0.00 C ATOM 167 O3' DA A 6 0.224 -8.561 2.927 1.00 0.00 O ATOM 168 C2' DA A 6 0.997 -6.334 2.199 1.00 0.00 C ATOM 169 C1' DA A 6 -0.039 -5.577 3.026 1.00 0.00 C ATOM 170 N9 DA A 6 -0.041 -4.124 2.718 1.00 0.00 N ATOM 171 C8 DA A 6 1.007 -3.240 2.773 1.00 0.00 C ATOM 172 N7 DA A 6 0.732 -2.049 2.322 1.00 0.00 N ATOM 173 C5 DA A 6 -0.609 -2.130 1.960 1.00 0.00 C ATOM 174 C6 DA A 6 -1.527 -1.207 1.399 1.00 0.00 C ATOM 175 N6 DA A 6 -1.223 0.055 1.085 1.00 0.00 N ATOM 176 N1 DA A 6 -2.787 -1.613 1.150 1.00 0.00 N ATOM 177 C2 DA A 6 -3.123 -2.867 1.447 1.00 0.00 C ATOM 178 N3 DA A 6 -2.365 -3.827 1.974 1.00 0.00 N ATOM 179 C4 DA A 6 -1.094 -3.393 2.210 1.00 0.00 C ATOM 0 H5' DA A 6 3.305 -6.909 4.341 1.00 0.00 H new ATOM 0 H5'' DA A 6 2.595 -5.429 4.954 1.00 0.00 H new ATOM 0 H4' DA A 6 0.776 -7.710 5.169 1.00 0.00 H new ATOM 0 H3' DA A 6 2.157 -8.080 2.809 1.00 0.00 H new ATOM 0 H2' DA A 6 1.909 -5.755 2.054 1.00 0.00 H new ATOM 0 H2'' DA A 6 0.623 -6.592 1.208 1.00 0.00 H new ATOM 0 H1' DA A 6 -1.049 -5.917 2.796 1.00 0.00 H new ATOM 0 H8 DA A 6 1.979 -3.509 3.158 1.00 0.00 H new ATOM 0 H61 DA A 6 -1.934 0.666 0.684 1.00 0.00 H new ATOM 0 H62 DA A 6 -0.280 0.408 1.247 1.00 0.00 H new ATOM 0 H2 DA A 6 -4.145 -3.142 1.232 1.00 0.00 H new ATOM 191 P DG A 7 0.078 -9.489 1.607 1.00 0.00 P ATOM 192 OP1 DG A 7 -0.670 -10.711 1.980 1.00 0.00 O ATOM 193 OP2 DG A 7 1.405 -9.613 0.962 1.00 0.00 O ATOM 194 O5' DG A 7 -0.861 -8.597 0.648 1.00 0.00 O ATOM 195 C5' DG A 7 -2.201 -8.298 0.997 1.00 0.00 C ATOM 196 C4' DG A 7 -2.844 -7.363 -0.033 1.00 0.00 C ATOM 197 O4' DG A 7 -2.154 -6.121 -0.036 1.00 0.00 O ATOM 198 C3' DG A 7 -2.817 -7.930 -1.461 1.00 0.00 C ATOM 199 O3' DG A 7 -4.099 -7.769 -2.054 1.00 0.00 O ATOM 200 C2' DG A 7 -1.732 -7.075 -2.110 1.00 0.00 C ATOM 201 C1' DG A 7 -1.892 -5.746 -1.372 1.00 0.00 C ATOM 202 N9 DG A 7 -0.685 -4.884 -1.438 1.00 0.00 N ATOM 203 C8 DG A 7 0.631 -5.248 -1.286 1.00 0.00 C ATOM 204 N7 DG A 7 1.484 -4.277 -1.445 1.00 0.00 N ATOM 205 C5 DG A 7 0.680 -3.172 -1.718 1.00 0.00 C ATOM 206 C6 DG A 7 1.047 -1.818 -2.014 1.00 0.00 C ATOM 207 O6 DG A 7 2.175 -1.340 -2.114 1.00 0.00 O ATOM 208 N1 DG A 7 -0.056 -0.994 -2.220 1.00 0.00 N ATOM 209 C2 DG A 7 -1.362 -1.437 -2.189 1.00 0.00 C ATOM 210 N2 DG A 7 -2.302 -0.517 -2.398 1.00 0.00 N ATOM 211 N3 DG A 7 -1.715 -2.713 -1.958 1.00 0.00 N ATOM 212 C4 DG A 7 -0.651 -3.533 -1.713 1.00 0.00 C ATOM 0 H5' DG A 7 -2.228 -7.832 1.982 1.00 0.00 H new ATOM 0 H5'' DG A 7 -2.777 -9.221 1.065 1.00 0.00 H new ATOM 0 H4' DG A 7 -3.887 -7.244 0.260 1.00 0.00 H new ATOM 0 H3' DG A 7 -2.604 -8.995 -1.550 1.00 0.00 H new ATOM 0 H2' DG A 7 -0.739 -7.502 -1.971 1.00 0.00 H new ATOM 0 H2'' DG A 7 -1.885 -6.967 -3.184 1.00 0.00 H new ATOM 0 H1' DG A 7 -2.683 -5.147 -1.824 1.00 0.00 H new ATOM 0 H8 DG A 7 0.934 -6.258 -1.053 1.00 0.00 H new ATOM 0 H1 DG A 7 0.111 -0.005 -2.405 1.00 0.00 H new ATOM 0 H21 DG A 7 -3.287 -0.783 -2.387 1.00 0.00 H new ATOM 0 H22 DG A 7 -2.037 0.453 -2.569 1.00 0.00 H new ATOM 224 P DC A 8 -4.462 -8.284 -3.548 1.00 0.00 P ATOM 225 OP1 DC A 8 -5.845 -8.811 -3.539 1.00 0.00 O ATOM 226 OP2 DC A 8 -3.360 -9.131 -4.059 1.00 0.00 O ATOM 227 O5' DC A 8 -4.455 -6.907 -4.387 1.00 0.00 O ATOM 228 C5' DC A 8 -5.458 -5.928 -4.188 1.00 0.00 C ATOM 229 C4' DC A 8 -5.236 -4.708 -5.086 1.00 0.00 C ATOM 230 O4' DC A 8 -4.019 -4.078 -4.716 1.00 0.00 O ATOM 231 C3' DC A 8 -5.148 -5.066 -6.580 1.00 0.00 C ATOM 232 O3' DC A 8 -5.900 -4.158 -7.366 1.00 0.00 O ATOM 233 C2' DC A 8 -3.661 -4.907 -6.873 1.00 0.00 C ATOM 234 C1' DC A 8 -3.293 -3.793 -5.893 1.00 0.00 C ATOM 235 N1 DC A 8 -1.836 -3.711 -5.599 1.00 0.00 N ATOM 236 C2 DC A 8 -1.156 -2.511 -5.846 1.00 0.00 C ATOM 237 O2 DC A 8 -1.732 -1.525 -6.304 1.00 0.00 O ATOM 238 N3 DC A 8 0.179 -2.445 -5.579 1.00 0.00 N ATOM 239 C4 DC A 8 0.836 -3.499 -5.083 1.00 0.00 C ATOM 240 N4 DC A 8 2.133 -3.362 -4.826 1.00 0.00 N ATOM 241 C5 DC A 8 0.168 -4.741 -4.821 1.00 0.00 C ATOM 242 C6 DC A 8 -1.160 -4.797 -5.090 1.00 0.00 C ATOM 0 H5' DC A 8 -5.462 -5.617 -3.143 1.00 0.00 H new ATOM 0 H5'' DC A 8 -6.437 -6.361 -4.395 1.00 0.00 H new ATOM 0 H4' DC A 8 -6.096 -4.053 -4.948 1.00 0.00 H new ATOM 0 H3' DC A 8 -5.541 -6.057 -6.807 1.00 0.00 H new ATOM 0 H2' DC A 8 -3.102 -5.824 -6.685 1.00 0.00 H new ATOM 0 H2'' DC A 8 -3.472 -4.625 -7.909 1.00 0.00 H new ATOM 0 HO3' DC A 8 -5.827 -4.405 -8.311 1.00 0.00 H new ATOM 0 H1' DC A 8 -3.541 -2.823 -6.325 1.00 0.00 H new ATOM 0 H41 DC A 8 2.663 -4.147 -4.447 1.00 0.00 H new ATOM 0 H42 DC A 8 2.598 -2.472 -5.008 1.00 0.00 H new ATOM 0 H5 DC A 8 0.700 -5.594 -4.427 1.00 0.00 H new ATOM 0 H6 DC A 8 -1.699 -5.714 -4.901 1.00 0.00 H new TER 255 DC A 8