USER MOD reduce.3.24.130724 H: found=0, std=0, add=79, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 79 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 -26:sc= 0.0253 USER MOD Single : A 7 DC O3' : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 O5' DG A 1 5.878 -3.405 9.666 1.00 0.00 O ATOM 2 C5' DG A 1 4.951 -2.355 9.854 1.00 0.00 C ATOM 3 C4' DG A 1 5.325 -1.194 8.923 1.00 0.00 C ATOM 4 O4' DG A 1 5.269 -1.674 7.580 1.00 0.00 O ATOM 5 C3' DG A 1 4.324 -0.041 9.025 1.00 0.00 C ATOM 6 O3' DG A 1 5.022 1.161 8.753 1.00 0.00 O ATOM 7 C2' DG A 1 3.298 -0.406 7.956 1.00 0.00 C ATOM 8 C1' DG A 1 4.184 -1.060 6.895 1.00 0.00 C ATOM 9 N9 DG A 1 3.483 -2.063 6.049 1.00 0.00 N ATOM 10 C8 DG A 1 2.588 -3.047 6.409 1.00 0.00 C ATOM 11 N7 DG A 1 2.225 -3.830 5.433 1.00 0.00 N ATOM 12 C5 DG A 1 2.909 -3.321 4.326 1.00 0.00 C ATOM 13 C6 DG A 1 2.922 -3.733 2.949 1.00 0.00 C ATOM 14 O6 DG A 1 2.338 -4.669 2.405 1.00 0.00 O ATOM 15 N1 DG A 1 3.709 -2.928 2.148 1.00 0.00 N ATOM 16 C2 DG A 1 4.386 -1.836 2.597 1.00 0.00 C ATOM 17 N2 DG A 1 5.066 -1.153 1.710 1.00 0.00 N ATOM 18 N3 DG A 1 4.407 -1.431 3.868 1.00 0.00 N ATOM 19 C4 DG A 1 3.649 -2.216 4.691 1.00 0.00 C ATOM 0 H5' DG A 1 4.961 -2.024 10.893 1.00 0.00 H new ATOM 0 H5'' DG A 1 3.940 -2.701 9.639 1.00 0.00 H new ATOM 0 H4' DG A 1 6.315 -0.835 9.206 1.00 0.00 H new ATOM 0 H3' DG A 1 3.845 0.104 9.993 1.00 0.00 H new ATOM 0 H2' DG A 1 2.537 -1.089 8.334 1.00 0.00 H new ATOM 0 H2'' DG A 1 2.776 0.470 7.572 1.00 0.00 H new ATOM 0 HO5' DG A 1 6.249 -3.356 8.760 1.00 0.00 H new ATOM 0 H1' DG A 1 4.513 -0.285 6.202 1.00 0.00 H new ATOM 0 H8 DG A 1 2.218 -3.160 7.417 1.00 0.00 H new ATOM 0 H1 DG A 1 3.787 -3.167 1.159 1.00 0.00 H new ATOM 0 H21 DG A 1 5.591 -0.326 1.996 1.00 0.00 H new ATOM 0 H22 DG A 1 5.071 -1.448 0.734 1.00 0.00 H new ATOM 32 P DC A 2 4.329 2.607 8.899 1.00 0.00 P ATOM 33 OP1 DC A 2 5.382 3.589 9.235 1.00 0.00 O ATOM 34 OP2 DC A 2 3.139 2.463 9.765 1.00 0.00 O ATOM 35 O5' DC A 2 3.841 2.870 7.390 1.00 0.00 O ATOM 36 C5' DC A 2 4.777 3.163 6.366 1.00 0.00 C ATOM 37 C4' DC A 2 4.088 3.351 5.011 1.00 0.00 C ATOM 38 O4' DC A 2 3.565 2.118 4.534 1.00 0.00 O ATOM 39 C3' DC A 2 2.931 4.360 5.053 1.00 0.00 C ATOM 40 O3' DC A 2 3.146 5.288 3.999 1.00 0.00 O ATOM 41 C2' DC A 2 1.719 3.464 4.812 1.00 0.00 C ATOM 42 C1' DC A 2 2.318 2.377 3.919 1.00 0.00 C ATOM 43 N1 DC A 2 1.568 1.095 3.793 1.00 0.00 N ATOM 44 C2 DC A 2 1.580 0.431 2.560 1.00 0.00 C ATOM 45 O2 DC A 2 2.113 0.915 1.561 1.00 0.00 O ATOM 46 N3 DC A 2 1.001 -0.792 2.443 1.00 0.00 N ATOM 47 C4 DC A 2 0.460 -1.361 3.505 1.00 0.00 C ATOM 48 N4 DC A 2 -0.071 -2.544 3.319 1.00 0.00 N ATOM 49 C5 DC A 2 0.453 -0.751 4.794 1.00 0.00 C ATOM 50 C6 DC A 2 0.999 0.488 4.888 1.00 0.00 C ATOM 0 H5' DC A 2 5.505 2.355 6.296 1.00 0.00 H new ATOM 0 H5'' DC A 2 5.328 4.068 6.624 1.00 0.00 H new ATOM 0 H4' DC A 2 4.862 3.735 4.346 1.00 0.00 H new ATOM 0 H3' DC A 2 2.822 4.943 5.968 1.00 0.00 H new ATOM 0 H2' DC A 2 1.318 3.058 5.740 1.00 0.00 H new ATOM 0 H2'' DC A 2 0.906 3.997 4.320 1.00 0.00 H new ATOM 0 H1' DC A 2 2.333 2.742 2.892 1.00 0.00 H new ATOM 0 H41 DC A 2 -0.505 -3.037 4.100 1.00 0.00 H new ATOM 0 H42 DC A 2 -0.050 -2.972 2.394 1.00 0.00 H new ATOM 0 H5 DC A 2 0.033 -1.251 5.654 1.00 0.00 H new ATOM 0 H6 DC A 2 0.986 1.005 5.836 1.00 0.00 H new ATOM 62 P DG A 3 2.160 6.534 3.712 1.00 0.00 P ATOM 63 OP1 DG A 3 2.915 7.555 2.954 1.00 0.00 O ATOM 64 OP2 DG A 3 1.475 6.893 4.972 1.00 0.00 O ATOM 65 O5' DG A 3 1.087 5.860 2.720 1.00 0.00 O ATOM 66 C5' DG A 3 1.469 5.400 1.437 1.00 0.00 C ATOM 67 C4' DG A 3 0.326 4.671 0.723 1.00 0.00 C ATOM 68 O4' DG A 3 -0.022 3.477 1.421 1.00 0.00 O ATOM 69 C3' DG A 3 -0.948 5.515 0.580 1.00 0.00 C ATOM 70 O3' DG A 3 -1.478 5.232 -0.707 1.00 0.00 O ATOM 71 C2' DG A 3 -1.799 4.968 1.723 1.00 0.00 C ATOM 72 C1' DG A 3 -1.423 3.493 1.655 1.00 0.00 C ATOM 73 N9 DG A 3 -1.784 2.673 2.835 1.00 0.00 N ATOM 74 C8 DG A 3 -1.909 3.042 4.153 1.00 0.00 C ATOM 75 N7 DG A 3 -2.181 2.052 4.961 1.00 0.00 N ATOM 76 C5 DG A 3 -2.342 0.957 4.103 1.00 0.00 C ATOM 77 C6 DG A 3 -2.728 -0.409 4.348 1.00 0.00 C ATOM 78 O6 DG A 3 -2.934 -0.990 5.410 1.00 0.00 O ATOM 79 N1 DG A 3 -2.896 -1.152 3.192 1.00 0.00 N ATOM 80 C2 DG A 3 -2.688 -0.663 1.935 1.00 0.00 C ATOM 81 N2 DG A 3 -2.843 -1.483 0.922 1.00 0.00 N ATOM 82 N3 DG A 3 -2.296 0.581 1.675 1.00 0.00 N ATOM 83 C4 DG A 3 -2.148 1.348 2.796 1.00 0.00 C ATOM 0 H5' DG A 3 2.323 4.729 1.532 1.00 0.00 H new ATOM 0 H5'' DG A 3 1.794 6.246 0.831 1.00 0.00 H new ATOM 0 H4' DG A 3 0.706 4.453 -0.275 1.00 0.00 H new ATOM 0 H3' DG A 3 -0.850 6.599 0.643 1.00 0.00 H new ATOM 0 H2' DG A 3 -1.546 5.418 2.683 1.00 0.00 H new ATOM 0 H2'' DG A 3 -2.865 5.134 1.565 1.00 0.00 H new ATOM 0 H1' DG A 3 -2.004 3.021 0.863 1.00 0.00 H new ATOM 0 H8 DG A 3 -1.793 4.061 4.491 1.00 0.00 H new ATOM 0 H1 DG A 3 -3.193 -2.123 3.285 1.00 0.00 H new ATOM 0 H21 DG A 3 -2.695 -1.150 -0.031 1.00 0.00 H new ATOM 0 H22 DG A 3 -3.111 -2.453 1.088 1.00 0.00 H new ATOM 95 P DA A 4 -2.836 5.884 -1.290 1.00 0.00 P ATOM 96 OP1 DA A 4 -2.566 6.377 -2.658 1.00 0.00 O ATOM 97 OP2 DA A 4 -3.416 6.788 -0.274 1.00 0.00 O ATOM 98 O5' DA A 4 -3.774 4.578 -1.394 1.00 0.00 O ATOM 99 C5' DA A 4 -3.475 3.535 -2.317 1.00 0.00 C ATOM 100 C4' DA A 4 -4.460 2.360 -2.209 1.00 0.00 C ATOM 101 O4' DA A 4 -4.413 1.880 -0.877 1.00 0.00 O ATOM 102 C3' DA A 4 -5.901 2.780 -2.523 1.00 0.00 C ATOM 103 O3' DA A 4 -6.545 1.681 -3.147 1.00 0.00 O ATOM 104 C2' DA A 4 -6.494 2.924 -1.128 1.00 0.00 C ATOM 105 C1' DA A 4 -5.734 1.826 -0.386 1.00 0.00 C ATOM 106 N9 DA A 4 -5.678 2.063 1.064 1.00 0.00 N ATOM 107 C8 DA A 4 -5.141 3.146 1.705 1.00 0.00 C ATOM 108 N7 DA A 4 -5.072 3.023 3.003 1.00 0.00 N ATOM 109 C5 DA A 4 -5.621 1.758 3.229 1.00 0.00 C ATOM 110 C6 DA A 4 -5.797 0.942 4.369 1.00 0.00 C ATOM 111 N6 DA A 4 -5.349 1.232 5.579 1.00 0.00 N ATOM 112 N1 DA A 4 -6.363 -0.264 4.270 1.00 0.00 N ATOM 113 C2 DA A 4 -6.728 -0.677 3.063 1.00 0.00 C ATOM 114 N3 DA A 4 -6.591 -0.050 1.900 1.00 0.00 N ATOM 115 C4 DA A 4 -6.016 1.175 2.053 1.00 0.00 C ATOM 0 H5' DA A 4 -2.462 3.174 -2.139 1.00 0.00 H new ATOM 0 H5'' DA A 4 -3.498 3.933 -3.331 1.00 0.00 H new ATOM 0 H4' DA A 4 -4.171 1.598 -2.933 1.00 0.00 H new ATOM 0 H3' DA A 4 -5.990 3.664 -3.154 1.00 0.00 H new ATOM 0 H2' DA A 4 -6.316 3.911 -0.702 1.00 0.00 H new ATOM 0 H2'' DA A 4 -7.572 2.762 -1.117 1.00 0.00 H new ATOM 0 H1' DA A 4 -6.231 0.869 -0.545 1.00 0.00 H new ATOM 0 H8 DA A 4 -4.803 4.028 1.182 1.00 0.00 H new ATOM 0 H61 DA A 4 -5.517 0.589 6.353 1.00 0.00 H new ATOM 0 H62 DA A 4 -4.835 2.099 5.738 1.00 0.00 H new ATOM 0 H2 DA A 4 -7.197 -1.649 3.021 1.00 0.00 H new ATOM 127 P DA A 5 -7.723 1.866 -4.229 1.00 0.00 P ATOM 128 OP1 DA A 5 -8.180 3.272 -4.231 1.00 0.00 O ATOM 129 OP2 DA A 5 -8.689 0.755 -4.080 1.00 0.00 O ATOM 130 O5' DA A 5 -6.796 1.593 -5.516 1.00 0.00 O ATOM 131 C5' DA A 5 -6.397 0.270 -5.833 1.00 0.00 C ATOM 132 C4' DA A 5 -5.032 0.259 -6.528 1.00 0.00 C ATOM 133 O4' DA A 5 -4.048 0.621 -5.561 1.00 0.00 O ATOM 134 C3' DA A 5 -4.659 -1.149 -7.016 1.00 0.00 C ATOM 135 O3' DA A 5 -3.885 -1.025 -8.201 1.00 0.00 O ATOM 136 C2' DA A 5 -3.872 -1.686 -5.819 1.00 0.00 C ATOM 137 C1' DA A 5 -3.107 -0.428 -5.421 1.00 0.00 C ATOM 138 N9 DA A 5 -2.564 -0.394 -4.044 1.00 0.00 N ATOM 139 C8 DA A 5 -2.956 -1.086 -2.920 1.00 0.00 C ATOM 140 N7 DA A 5 -2.374 -0.697 -1.818 1.00 0.00 N ATOM 141 C5 DA A 5 -1.498 0.303 -2.256 1.00 0.00 C ATOM 142 C6 DA A 5 -0.565 1.156 -1.623 1.00 0.00 C ATOM 143 N6 DA A 5 -0.364 1.214 -0.322 1.00 0.00 N ATOM 144 N1 DA A 5 0.179 2.010 -2.332 1.00 0.00 N ATOM 145 C2 DA A 5 -0.005 2.047 -3.644 1.00 0.00 C ATOM 146 N3 DA A 5 -0.850 1.330 -4.374 1.00 0.00 N ATOM 147 C4 DA A 5 -1.576 0.463 -3.613 1.00 0.00 C ATOM 0 H5' DA A 5 -7.142 -0.193 -6.480 1.00 0.00 H new ATOM 0 H5'' DA A 5 -6.350 -0.327 -4.922 1.00 0.00 H new ATOM 0 H4' DA A 5 -5.075 0.942 -7.376 1.00 0.00 H new ATOM 0 H3' DA A 5 -5.484 -1.809 -7.285 1.00 0.00 H new ATOM 0 H2' DA A 5 -4.521 -2.049 -5.022 1.00 0.00 H new ATOM 0 H2'' DA A 5 -3.210 -2.508 -6.090 1.00 0.00 H new ATOM 0 H1' DA A 5 -2.221 -0.360 -6.053 1.00 0.00 H new ATOM 0 H8 DA A 5 -3.684 -1.884 -2.948 1.00 0.00 H new ATOM 0 H61 DA A 5 0.330 1.858 0.059 1.00 0.00 H new ATOM 0 H62 DA A 5 -0.902 0.615 0.304 1.00 0.00 H new ATOM 0 H2 DA A 5 0.610 2.749 -4.187 1.00 0.00 H new ATOM 159 P DG A 6 -3.318 -2.304 -9.009 1.00 0.00 P ATOM 160 OP1 DG A 6 -3.061 -1.892 -10.406 1.00 0.00 O ATOM 161 OP2 DG A 6 -4.191 -3.462 -8.718 1.00 0.00 O ATOM 162 O5' DG A 6 -1.903 -2.527 -8.275 1.00 0.00 O ATOM 163 C5' DG A 6 -0.886 -1.541 -8.358 1.00 0.00 C ATOM 164 C4' DG A 6 0.230 -1.798 -7.344 1.00 0.00 C ATOM 165 O4' DG A 6 -0.270 -1.823 -6.017 1.00 0.00 O ATOM 166 C3' DG A 6 0.995 -3.108 -7.566 1.00 0.00 C ATOM 167 O3' DG A 6 2.240 -2.797 -8.172 1.00 0.00 O ATOM 168 C2' DG A 6 1.113 -3.682 -6.148 1.00 0.00 C ATOM 169 C1' DG A 6 0.683 -2.524 -5.252 1.00 0.00 C ATOM 170 N9 DG A 6 0.130 -2.948 -3.945 1.00 0.00 N ATOM 171 C8 DG A 6 -0.833 -3.883 -3.636 1.00 0.00 C ATOM 172 N7 DG A 6 -1.038 -4.040 -2.358 1.00 0.00 N ATOM 173 C5 DG A 6 -0.173 -3.122 -1.760 1.00 0.00 C ATOM 174 C6 DG A 6 0.061 -2.795 -0.378 1.00 0.00 C ATOM 175 O6 DG A 6 -0.429 -3.284 0.642 1.00 0.00 O ATOM 176 N1 DG A 6 0.990 -1.786 -0.215 1.00 0.00 N ATOM 177 C2 DG A 6 1.657 -1.186 -1.238 1.00 0.00 C ATOM 178 N2 DG A 6 2.475 -0.210 -0.928 1.00 0.00 N ATOM 179 N3 DG A 6 1.493 -1.489 -2.526 1.00 0.00 N ATOM 180 C4 DG A 6 0.548 -2.455 -2.728 1.00 0.00 C ATOM 0 H5' DG A 6 -1.318 -0.556 -8.183 1.00 0.00 H new ATOM 0 H5'' DG A 6 -0.469 -1.531 -9.365 1.00 0.00 H new ATOM 0 H4' DG A 6 0.919 -0.967 -7.495 1.00 0.00 H new ATOM 0 H3' DG A 6 0.524 -3.832 -8.231 1.00 0.00 H new ATOM 0 H2' DG A 6 0.471 -4.552 -6.014 1.00 0.00 H new ATOM 0 H2'' DG A 6 2.132 -4.001 -5.929 1.00 0.00 H new ATOM 0 H1' DG A 6 1.541 -1.912 -4.975 1.00 0.00 H new ATOM 0 H8 DG A 6 -1.373 -4.439 -4.388 1.00 0.00 H new ATOM 0 H1 DG A 6 1.189 -1.470 0.734 1.00 0.00 H new ATOM 0 H21 DG A 6 2.997 0.270 -1.661 1.00 0.00 H new ATOM 0 H22 DG A 6 2.589 0.069 0.046 1.00 0.00 H new ATOM 192 P DC A 7 3.374 -3.907 -8.486 1.00 0.00 P ATOM 193 OP1 DC A 7 4.098 -3.521 -9.716 1.00 0.00 O ATOM 194 OP2 DC A 7 2.788 -5.256 -8.349 1.00 0.00 O ATOM 195 O5' DC A 7 4.356 -3.654 -7.239 1.00 0.00 O ATOM 196 C5' DC A 7 5.102 -2.452 -7.146 1.00 0.00 C ATOM 197 C4' DC A 7 5.806 -2.343 -5.793 1.00 0.00 C ATOM 198 O4' DC A 7 4.857 -2.201 -4.756 1.00 0.00 O ATOM 199 C3' DC A 7 6.625 -3.576 -5.415 1.00 0.00 C ATOM 200 O3' DC A 7 7.921 -3.580 -5.986 1.00 0.00 O ATOM 201 C2' DC A 7 6.679 -3.468 -3.904 1.00 0.00 C ATOM 202 C1' DC A 7 5.469 -2.592 -3.542 1.00 0.00 C ATOM 203 N1 DC A 7 4.486 -3.340 -2.716 1.00 0.00 N ATOM 204 C2 DC A 7 4.447 -3.103 -1.339 1.00 0.00 C ATOM 205 O2 DC A 7 5.168 -2.256 -0.809 1.00 0.00 O ATOM 206 N3 DC A 7 3.613 -3.824 -0.551 1.00 0.00 N ATOM 207 C4 DC A 7 2.826 -4.733 -1.103 1.00 0.00 C ATOM 208 N4 DC A 7 2.027 -5.373 -0.286 1.00 0.00 N ATOM 209 C5 DC A 7 2.817 -5.010 -2.503 1.00 0.00 C ATOM 210 C6 DC A 7 3.671 -4.296 -3.278 1.00 0.00 C ATOM 0 H5' DC A 7 4.439 -1.598 -7.284 1.00 0.00 H new ATOM 0 H5'' DC A 7 5.840 -2.416 -7.947 1.00 0.00 H new ATOM 0 H4' DC A 7 6.466 -1.482 -5.900 1.00 0.00 H new ATOM 0 H3' DC A 7 6.186 -4.504 -5.782 1.00 0.00 H new ATOM 0 H2' DC A 7 6.615 -4.449 -3.433 1.00 0.00 H new ATOM 0 H2'' DC A 7 7.612 -3.014 -3.571 1.00 0.00 H new ATOM 0 HO3' DC A 7 8.398 -4.390 -5.709 1.00 0.00 H new ATOM 0 H1' DC A 7 5.800 -1.731 -2.961 1.00 0.00 H new ATOM 0 H41 DC A 7 1.394 -6.087 -0.647 1.00 0.00 H new ATOM 0 H42 DC A 7 2.038 -5.157 0.711 1.00 0.00 H new ATOM 0 H5 DC A 7 2.160 -5.755 -2.926 1.00 0.00 H new ATOM 0 H6 DC A 7 3.712 -4.479 -4.342 1.00 0.00 H new TER 223 DC A 7