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 4.465 7.899 -9.409 1.00 0.00 O ATOM 2 C5' DG A 1 3.862 6.708 -8.944 1.00 0.00 C ATOM 3 C4' DG A 1 2.481 6.992 -8.332 1.00 0.00 C ATOM 4 O4' DG A 1 1.844 5.756 -8.051 1.00 0.00 O ATOM 5 C3' DG A 1 2.548 7.754 -7.006 1.00 0.00 C ATOM 6 O3' DG A 1 1.341 8.485 -6.850 1.00 0.00 O ATOM 7 C2' DG A 1 2.721 6.610 -6.009 1.00 0.00 C ATOM 8 C1' DG A 1 1.906 5.488 -6.657 1.00 0.00 C ATOM 9 N9 DG A 1 2.473 4.132 -6.448 1.00 0.00 N ATOM 10 C8 DG A 1 3.780 3.718 -6.528 1.00 0.00 C ATOM 11 N7 DG A 1 3.952 2.439 -6.356 1.00 0.00 N ATOM 12 C5 DG A 1 2.665 1.958 -6.131 1.00 0.00 C ATOM 13 C6 DG A 1 2.206 0.624 -5.870 1.00 0.00 C ATOM 14 O6 DG A 1 2.867 -0.410 -5.798 1.00 0.00 O ATOM 15 N1 DG A 1 0.829 0.561 -5.679 1.00 0.00 N ATOM 16 C2 DG A 1 -0.011 1.654 -5.725 1.00 0.00 C ATOM 17 N2 DG A 1 -1.301 1.430 -5.493 1.00 0.00 N ATOM 18 N3 DG A 1 0.406 2.904 -5.984 1.00 0.00 N ATOM 19 C4 DG A 1 1.754 2.992 -6.174 1.00 0.00 C ATOM 0 H5' DG A 1 4.504 6.238 -8.199 1.00 0.00 H new ATOM 0 H5'' DG A 1 3.760 6.002 -9.768 1.00 0.00 H new ATOM 0 H4' DG A 1 1.943 7.601 -9.059 1.00 0.00 H new ATOM 0 H3' DG A 1 3.339 8.496 -6.901 1.00 0.00 H new ATOM 0 H2' DG A 1 3.768 6.333 -5.885 1.00 0.00 H new ATOM 0 H2'' DG A 1 2.341 6.870 -5.021 1.00 0.00 H new ATOM 0 HO5' DG A 1 5.343 7.693 -9.792 1.00 0.00 H new ATOM 0 H1' DG A 1 0.923 5.479 -6.186 1.00 0.00 H new ATOM 0 H8 DG A 1 4.598 4.397 -6.718 1.00 0.00 H new ATOM 0 H1 DG A 1 0.414 -0.352 -5.493 1.00 0.00 H new ATOM 0 H21 DG A 1 -1.965 2.204 -5.515 1.00 0.00 H new ATOM 0 H22 DG A 1 -1.626 0.484 -5.293 1.00 0.00 H new ATOM 32 P DC A 2 1.022 9.390 -5.549 1.00 0.00 P ATOM 33 OP1 DC A 2 0.137 10.498 -5.972 1.00 0.00 O ATOM 34 OP2 DC A 2 2.295 9.691 -4.856 1.00 0.00 O ATOM 35 O5' DC A 2 0.170 8.363 -4.639 1.00 0.00 O ATOM 36 C5' DC A 2 -1.137 7.966 -5.020 1.00 0.00 C ATOM 37 C4' DC A 2 -1.746 6.943 -4.054 1.00 0.00 C ATOM 38 O4' DC A 2 -1.015 5.727 -4.094 1.00 0.00 O ATOM 39 C3' DC A 2 -1.791 7.418 -2.594 1.00 0.00 C ATOM 40 O3' DC A 2 -3.117 7.228 -2.111 1.00 0.00 O ATOM 41 C2' DC A 2 -0.768 6.501 -1.923 1.00 0.00 C ATOM 42 C1' DC A 2 -0.924 5.238 -2.770 1.00 0.00 C ATOM 43 N1 DC A 2 0.191 4.253 -2.670 1.00 0.00 N ATOM 44 C2 DC A 2 -0.112 2.895 -2.480 1.00 0.00 C ATOM 45 O2 DC A 2 -1.264 2.504 -2.293 1.00 0.00 O ATOM 46 N3 DC A 2 0.898 1.980 -2.536 1.00 0.00 N ATOM 47 C4 DC A 2 2.158 2.364 -2.768 1.00 0.00 C ATOM 48 N4 DC A 2 3.095 1.425 -2.853 1.00 0.00 N ATOM 49 C5 DC A 2 2.503 3.743 -2.951 1.00 0.00 C ATOM 50 C6 DC A 2 1.492 4.646 -2.893 1.00 0.00 C ATOM 0 H5' DC A 2 -1.106 7.540 -6.023 1.00 0.00 H new ATOM 0 H5'' DC A 2 -1.781 8.844 -5.067 1.00 0.00 H new ATOM 0 H4' DC A 2 -2.772 6.804 -4.394 1.00 0.00 H new ATOM 0 H3' DC A 2 -1.556 8.468 -2.420 1.00 0.00 H new ATOM 0 H2' DC A 2 0.243 6.906 -1.966 1.00 0.00 H new ATOM 0 H2'' DC A 2 -0.996 6.325 -0.872 1.00 0.00 H new ATOM 0 H1' DC A 2 -1.790 4.674 -2.423 1.00 0.00 H new ATOM 0 H41 DC A 2 4.065 1.687 -3.029 1.00 0.00 H new ATOM 0 H42 DC A 2 2.844 0.443 -2.742 1.00 0.00 H new ATOM 0 H5 DC A 2 3.523 4.050 -3.127 1.00 0.00 H new ATOM 0 H6 DC A 2 1.712 5.695 -3.024 1.00 0.00 H new ATOM 62 P DG A 3 -3.644 7.849 -0.713 1.00 0.00 P ATOM 63 OP1 DG A 3 -5.124 7.817 -0.732 1.00 0.00 O ATOM 64 OP2 DG A 3 -2.945 9.132 -0.474 1.00 0.00 O ATOM 65 O5' DG A 3 -3.122 6.783 0.376 1.00 0.00 O ATOM 66 C5' DG A 3 -3.721 5.506 0.525 1.00 0.00 C ATOM 67 C4' DG A 3 -2.901 4.620 1.473 1.00 0.00 C ATOM 68 O4' DG A 3 -1.675 4.256 0.844 1.00 0.00 O ATOM 69 C3' DG A 3 -2.555 5.325 2.798 1.00 0.00 C ATOM 70 O3' DG A 3 -2.675 4.456 3.910 1.00 0.00 O ATOM 71 C2' DG A 3 -1.080 5.648 2.604 1.00 0.00 C ATOM 72 C1' DG A 3 -0.646 4.427 1.796 1.00 0.00 C ATOM 73 N9 DG A 3 0.693 4.552 1.172 1.00 0.00 N ATOM 74 C8 DG A 3 1.440 5.681 0.934 1.00 0.00 C ATOM 75 N7 DG A 3 2.653 5.448 0.515 1.00 0.00 N ATOM 76 C5 DG A 3 2.727 4.059 0.474 1.00 0.00 C ATOM 77 C6 DG A 3 3.821 3.200 0.118 1.00 0.00 C ATOM 78 O6 DG A 3 4.952 3.512 -0.247 1.00 0.00 O ATOM 79 N1 DG A 3 3.496 1.851 0.216 1.00 0.00 N ATOM 80 C2 DG A 3 2.258 1.381 0.600 1.00 0.00 C ATOM 81 N2 DG A 3 2.111 0.059 0.620 1.00 0.00 N ATOM 82 N3 DG A 3 1.234 2.172 0.952 1.00 0.00 N ATOM 83 C4 DG A 3 1.527 3.501 0.863 1.00 0.00 C ATOM 0 H5' DG A 3 -3.804 5.023 -0.449 1.00 0.00 H new ATOM 0 H5'' DG A 3 -4.734 5.619 0.912 1.00 0.00 H new ATOM 0 H4' DG A 3 -3.517 3.748 1.695 1.00 0.00 H new ATOM 0 H3' DG A 3 -3.207 6.175 2.998 1.00 0.00 H new ATOM 0 H2' DG A 3 -0.925 6.582 2.064 1.00 0.00 H new ATOM 0 H2'' DG A 3 -0.544 5.734 3.549 1.00 0.00 H new ATOM 0 H1' DG A 3 -0.521 3.557 2.441 1.00 0.00 H new ATOM 0 H8 DG A 3 1.054 6.679 1.082 1.00 0.00 H new ATOM 0 H1 DG A 3 4.218 1.167 -0.010 1.00 0.00 H new ATOM 0 H21 DG A 3 1.218 -0.351 0.895 1.00 0.00 H new ATOM 0 H22 DG A 3 2.891 -0.545 0.360 1.00 0.00 H new ATOM 95 P DA A 4 -4.074 4.223 4.677 1.00 0.00 P ATOM 96 OP1 DA A 4 -5.187 4.273 3.701 1.00 0.00 O ATOM 97 OP2 DA A 4 -4.094 5.103 5.865 1.00 0.00 O ATOM 98 O5' DA A 4 -3.884 2.702 5.172 1.00 0.00 O ATOM 99 C5' DA A 4 -4.090 1.597 4.305 1.00 0.00 C ATOM 100 C4' DA A 4 -3.032 0.510 4.531 1.00 0.00 C ATOM 101 O4' DA A 4 -1.796 0.963 4.002 1.00 0.00 O ATOM 102 C3' DA A 4 -2.815 0.147 6.008 1.00 0.00 C ATOM 103 O3' DA A 4 -2.848 -1.265 6.139 1.00 0.00 O ATOM 104 C2' DA A 4 -1.449 0.774 6.295 1.00 0.00 C ATOM 105 C1' DA A 4 -0.768 0.694 4.932 1.00 0.00 C ATOM 106 N9 DA A 4 0.310 1.695 4.757 1.00 0.00 N ATOM 107 C8 DA A 4 0.254 3.057 4.942 1.00 0.00 C ATOM 108 N7 DA A 4 1.351 3.691 4.634 1.00 0.00 N ATOM 109 C5 DA A 4 2.211 2.674 4.226 1.00 0.00 C ATOM 110 C6 DA A 4 3.545 2.657 3.753 1.00 0.00 C ATOM 111 N6 DA A 4 4.274 3.761 3.575 1.00 0.00 N ATOM 112 N1 DA A 4 4.122 1.480 3.451 1.00 0.00 N ATOM 113 C2 DA A 4 3.405 0.367 3.596 1.00 0.00 C ATOM 114 N3 DA A 4 2.144 0.245 4.008 1.00 0.00 N ATOM 115 C4 DA A 4 1.590 1.450 4.311 1.00 0.00 C ATOM 0 H5' DA A 4 -4.054 1.933 3.269 1.00 0.00 H new ATOM 0 H5'' DA A 4 -5.084 1.181 4.471 1.00 0.00 H new ATOM 0 H4' DA A 4 -3.397 -0.387 4.031 1.00 0.00 H new ATOM 0 H3' DA A 4 -3.566 0.507 6.711 1.00 0.00 H new ATOM 0 H2' DA A 4 -1.538 1.802 6.646 1.00 0.00 H new ATOM 0 H2'' DA A 4 -0.900 0.223 7.058 1.00 0.00 H new ATOM 0 H1' DA A 4 -0.294 -0.280 4.808 1.00 0.00 H new ATOM 0 H8 DA A 4 -0.627 3.560 5.312 1.00 0.00 H new ATOM 0 H61 DA A 4 5.232 3.690 3.231 1.00 0.00 H new ATOM 0 H62 DA A 4 3.873 4.676 3.783 1.00 0.00 H new ATOM 0 H2 DA A 4 3.911 -0.555 3.348 1.00 0.00 H new ATOM 127 P DA A 5 -2.616 -2.036 7.544 1.00 0.00 P ATOM 128 OP1 DA A 5 -3.392 -3.294 7.519 1.00 0.00 O ATOM 129 OP2 DA A 5 -2.809 -1.078 8.659 1.00 0.00 O ATOM 130 O5' DA A 5 -1.047 -2.389 7.450 1.00 0.00 O ATOM 131 C5' DA A 5 -0.560 -3.273 6.453 1.00 0.00 C ATOM 132 C4' DA A 5 0.967 -3.348 6.480 1.00 0.00 C ATOM 133 O4' DA A 5 1.530 -2.083 6.166 1.00 0.00 O ATOM 134 C3' DA A 5 1.542 -3.791 7.837 1.00 0.00 C ATOM 135 O3' DA A 5 2.506 -4.823 7.689 1.00 0.00 O ATOM 136 C2' DA A 5 2.241 -2.525 8.319 1.00 0.00 C ATOM 137 C1' DA A 5 2.666 -1.923 6.985 1.00 0.00 C ATOM 138 N9 DA A 5 3.067 -0.503 7.091 1.00 0.00 N ATOM 139 C8 DA A 5 2.336 0.568 7.546 1.00 0.00 C ATOM 140 N7 DA A 5 2.977 1.705 7.515 1.00 0.00 N ATOM 141 C5 DA A 5 4.224 1.365 6.994 1.00 0.00 C ATOM 142 C6 DA A 5 5.385 2.111 6.679 1.00 0.00 C ATOM 143 N6 DA A 5 5.478 3.433 6.843 1.00 0.00 N ATOM 144 N1 DA A 5 6.463 1.475 6.181 1.00 0.00 N ATOM 145 C2 DA A 5 6.388 0.158 5.990 1.00 0.00 C ATOM 146 N3 DA A 5 5.366 -0.660 6.238 1.00 0.00 N ATOM 147 C4 DA A 5 4.293 0.015 6.744 1.00 0.00 C ATOM 0 H5' DA A 5 -0.893 -2.937 5.471 1.00 0.00 H new ATOM 0 H5'' DA A 5 -0.979 -4.267 6.609 1.00 0.00 H new ATOM 0 H4' DA A 5 1.231 -4.101 5.738 1.00 0.00 H new ATOM 0 H3' DA A 5 0.777 -4.183 8.508 1.00 0.00 H new ATOM 0 H2' DA A 5 1.573 -1.869 8.877 1.00 0.00 H new ATOM 0 H2'' DA A 5 3.091 -2.741 8.967 1.00 0.00 H new ATOM 0 H1' DA A 5 3.553 -2.415 6.586 1.00 0.00 H new ATOM 0 H8 DA A 5 1.319 0.477 7.899 1.00 0.00 H new ATOM 0 H61 DA A 5 6.341 3.918 6.598 1.00 0.00 H new ATOM 0 H62 DA A 5 4.686 3.958 7.213 1.00 0.00 H new ATOM 0 H2 DA A 5 7.272 -0.307 5.580 1.00 0.00 H new ATOM 159 P DA A 6 2.091 -6.387 7.607 1.00 0.00 P ATOM 160 OP1 DA A 6 0.630 -6.494 7.409 1.00 0.00 O ATOM 161 OP2 DA A 6 2.712 -7.058 8.771 1.00 0.00 O ATOM 162 O5' DA A 6 2.846 -6.938 6.281 1.00 0.00 O ATOM 163 C5' DA A 6 2.556 -6.522 4.952 1.00 0.00 C ATOM 164 C4' DA A 6 1.174 -6.978 4.439 1.00 0.00 C ATOM 165 O4' DA A 6 0.300 -5.854 4.369 1.00 0.00 O ATOM 166 C3' DA A 6 1.243 -7.573 3.025 1.00 0.00 C ATOM 167 O3' DA A 6 0.246 -8.579 2.892 1.00 0.00 O ATOM 168 C2' DA A 6 0.983 -6.336 2.172 1.00 0.00 C ATOM 169 C1' DA A 6 -0.050 -5.596 3.018 1.00 0.00 C ATOM 170 N9 DA A 6 -0.068 -4.140 2.722 1.00 0.00 N ATOM 171 C8 DA A 6 0.972 -3.245 2.789 1.00 0.00 C ATOM 172 N7 DA A 6 0.684 -2.053 2.344 1.00 0.00 N ATOM 173 C5 DA A 6 -0.653 -2.150 1.971 1.00 0.00 C ATOM 174 C6 DA A 6 -1.577 -1.234 1.407 1.00 0.00 C ATOM 175 N6 DA A 6 -1.283 0.033 1.101 1.00 0.00 N ATOM 176 N1 DA A 6 -2.830 -1.652 1.149 1.00 0.00 N ATOM 177 C2 DA A 6 -3.154 -2.910 1.439 1.00 0.00 C ATOM 178 N3 DA A 6 -2.391 -3.864 1.967 1.00 0.00 N ATOM 179 C4 DA A 6 -1.126 -3.418 2.214 1.00 0.00 C ATOM 0 H5' DA A 6 3.326 -6.910 4.285 1.00 0.00 H new ATOM 0 H5'' DA A 6 2.610 -5.434 4.903 1.00 0.00 H new ATOM 0 H4' DA A 6 0.817 -7.738 5.134 1.00 0.00 H new ATOM 0 H3' DA A 6 2.173 -8.072 2.753 1.00 0.00 H new ATOM 0 H2' DA A 6 1.887 -5.746 2.019 1.00 0.00 H new ATOM 0 H2'' DA A 6 0.598 -6.592 1.185 1.00 0.00 H new ATOM 0 H1' DA A 6 -1.060 -5.943 2.798 1.00 0.00 H new ATOM 0 H8 DA A 6 1.945 -3.506 3.177 1.00 0.00 H new ATOM 0 H61 DA A 6 -1.997 0.639 0.697 1.00 0.00 H new ATOM 0 H62 DA A 6 -0.344 0.394 1.272 1.00 0.00 H new ATOM 0 H2 DA A 6 -4.172 -3.194 1.216 1.00 0.00 H new ATOM 191 P DG A 7 0.097 -9.503 1.569 1.00 0.00 P ATOM 192 OP1 DG A 7 -0.641 -10.729 1.943 1.00 0.00 O ATOM 193 OP2 DG A 7 1.421 -9.618 0.916 1.00 0.00 O ATOM 194 O5' DG A 7 -0.850 -8.612 0.617 1.00 0.00 O ATOM 195 C5' DG A 7 -2.188 -8.315 0.976 1.00 0.00 C ATOM 196 C4' DG A 7 -2.839 -7.378 -0.046 1.00 0.00 C ATOM 197 O4' DG A 7 -2.147 -6.138 -0.054 1.00 0.00 O ATOM 198 C3' DG A 7 -2.825 -7.945 -1.474 1.00 0.00 C ATOM 199 O3' DG A 7 -4.117 -7.791 -2.050 1.00 0.00 O ATOM 200 C2' DG A 7 -1.748 -7.089 -2.136 1.00 0.00 C ATOM 201 C1' DG A 7 -1.886 -5.763 -1.391 1.00 0.00 C ATOM 202 N9 DG A 7 -0.667 -4.916 -1.452 1.00 0.00 N ATOM 203 C8 DG A 7 0.644 -5.298 -1.306 1.00 0.00 C ATOM 204 N7 DG A 7 1.509 -4.335 -1.445 1.00 0.00 N ATOM 205 C5 DG A 7 0.720 -3.217 -1.702 1.00 0.00 C ATOM 206 C6 DG A 7 1.105 -1.862 -1.974 1.00 0.00 C ATOM 207 O6 DG A 7 2.239 -1.394 -2.056 1.00 0.00 O ATOM 208 N1 DG A 7 0.012 -1.024 -2.173 1.00 0.00 N ATOM 209 C2 DG A 7 -1.298 -1.449 -2.161 1.00 0.00 C ATOM 210 N2 DG A 7 -2.225 -0.519 -2.370 1.00 0.00 N ATOM 211 N3 DG A 7 -1.668 -2.726 -1.949 1.00 0.00 N ATOM 212 C4 DG A 7 -0.615 -3.561 -1.711 1.00 0.00 C ATOM 0 H5' DG A 7 -2.209 -7.852 1.963 1.00 0.00 H new ATOM 0 H5'' DG A 7 -2.763 -9.239 1.045 1.00 0.00 H new ATOM 0 H4' DG A 7 -3.879 -7.257 0.256 1.00 0.00 H new ATOM 0 H3' DG A 7 -2.608 -9.009 -1.567 1.00 0.00 H new ATOM 0 H2' DG A 7 -0.754 -7.521 -2.017 1.00 0.00 H new ATOM 0 H2'' DG A 7 -1.920 -6.974 -3.206 1.00 0.00 H new ATOM 0 H1' DG A 7 -2.670 -5.155 -1.842 1.00 0.00 H new ATOM 0 H8 DG A 7 0.934 -6.316 -1.093 1.00 0.00 H new ATOM 0 H1 DG A 7 0.192 -0.034 -2.338 1.00 0.00 H new ATOM 0 H21 DG A 7 -3.212 -0.775 -2.372 1.00 0.00 H new ATOM 0 H22 DG A 7 -1.949 0.450 -2.528 1.00 0.00 H new ATOM 224 P DC A 8 -4.493 -8.295 -3.544 1.00 0.00 P ATOM 225 OP1 DC A 8 -5.880 -8.813 -3.527 1.00 0.00 O ATOM 226 OP2 DC A 8 -3.401 -9.145 -4.069 1.00 0.00 O ATOM 227 O5' DC A 8 -4.484 -6.912 -4.369 1.00 0.00 O ATOM 228 C5' DC A 8 -5.470 -5.920 -4.138 1.00 0.00 C ATOM 229 C4' DC A 8 -5.237 -4.689 -5.020 1.00 0.00 C ATOM 230 O4' DC A 8 -4.007 -4.086 -4.651 1.00 0.00 O ATOM 231 C3' DC A 8 -5.169 -5.025 -6.521 1.00 0.00 C ATOM 232 O3' DC A 8 -5.922 -4.099 -7.283 1.00 0.00 O ATOM 233 C2' DC A 8 -3.683 -4.872 -6.827 1.00 0.00 C ATOM 234 C1' DC A 8 -3.298 -3.777 -5.831 1.00 0.00 C ATOM 235 N1 DC A 8 -1.836 -3.697 -5.557 1.00 0.00 N ATOM 236 C2 DC A 8 -1.166 -2.486 -5.774 1.00 0.00 C ATOM 237 O2 DC A 8 -1.755 -1.491 -6.194 1.00 0.00 O ATOM 238 N3 DC A 8 0.171 -2.419 -5.522 1.00 0.00 N ATOM 239 C4 DC A 8 0.841 -3.483 -5.068 1.00 0.00 C ATOM 240 N4 DC A 8 2.140 -3.345 -4.824 1.00 0.00 N ATOM 241 C5 DC A 8 0.185 -4.738 -4.839 1.00 0.00 C ATOM 242 C6 DC A 8 -1.145 -4.795 -5.093 1.00 0.00 C ATOM 0 H5' DC A 8 -5.455 -5.626 -3.088 1.00 0.00 H new ATOM 0 H5'' DC A 8 -6.459 -6.333 -4.339 1.00 0.00 H new ATOM 0 H4' DC A 8 -6.085 -4.022 -4.865 1.00 0.00 H new ATOM 0 H3' DC A 8 -5.572 -6.009 -6.760 1.00 0.00 H new ATOM 0 H2' DC A 8 -3.129 -5.796 -6.660 1.00 0.00 H new ATOM 0 H2'' DC A 8 -3.502 -4.574 -7.860 1.00 0.00 H new ATOM 0 HO3' DC A 8 -5.862 -4.332 -8.233 1.00 0.00 H new ATOM 0 H1' DC A 8 -3.550 -2.799 -6.241 1.00 0.00 H new ATOM 0 H41 DC A 8 2.681 -4.137 -4.477 1.00 0.00 H new ATOM 0 H42 DC A 8 2.596 -2.447 -4.984 1.00 0.00 H new ATOM 0 H5 DC A 8 0.727 -5.600 -4.480 1.00 0.00 H new ATOM 0 H6 DC A 8 -1.675 -5.721 -4.928 1.00 0.00 H new TER 255 DC A 8