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 5.665 7.221 -8.364 1.00 0.00 O ATOM 2 C5' DG A 1 4.645 7.854 -9.114 1.00 0.00 C ATOM 3 C4' DG A 1 3.245 7.604 -8.532 1.00 0.00 C ATOM 4 O4' DG A 1 2.936 6.219 -8.595 1.00 0.00 O ATOM 5 C3' DG A 1 3.093 8.057 -7.073 1.00 0.00 C ATOM 6 O3' DG A 1 1.854 8.740 -6.950 1.00 0.00 O ATOM 7 C2' DG A 1 3.130 6.732 -6.316 1.00 0.00 C ATOM 8 C1' DG A 1 2.470 5.798 -7.324 1.00 0.00 C ATOM 9 N9 DG A 1 2.833 4.381 -7.104 1.00 0.00 N ATOM 10 C8 DG A 1 4.070 3.796 -7.204 1.00 0.00 C ATOM 11 N7 DG A 1 4.075 2.509 -6.994 1.00 0.00 N ATOM 12 C5 DG A 1 2.740 2.213 -6.717 1.00 0.00 C ATOM 13 C6 DG A 1 2.113 0.962 -6.404 1.00 0.00 C ATOM 14 O6 DG A 1 2.630 -0.151 -6.332 1.00 0.00 O ATOM 15 N1 DG A 1 0.747 1.092 -6.162 1.00 0.00 N ATOM 16 C2 DG A 1 0.061 2.287 -6.228 1.00 0.00 C ATOM 17 N2 DG A 1 -1.235 2.256 -5.932 1.00 0.00 N ATOM 18 N3 DG A 1 0.633 3.457 -6.553 1.00 0.00 N ATOM 19 C4 DG A 1 1.975 3.358 -6.776 1.00 0.00 C ATOM 0 H5' DG A 1 4.677 7.493 -10.142 1.00 0.00 H new ATOM 0 H5'' DG A 1 4.835 8.927 -9.147 1.00 0.00 H new ATOM 0 H4' DG A 1 2.562 8.199 -9.138 1.00 0.00 H new ATOM 0 H3' DG A 1 3.851 8.747 -6.701 1.00 0.00 H new ATOM 0 H2' DG A 1 4.147 6.424 -6.074 1.00 0.00 H new ATOM 0 H2'' DG A 1 2.579 6.779 -5.376 1.00 0.00 H new ATOM 0 HO5' DG A 1 6.536 7.407 -8.773 1.00 0.00 H new ATOM 0 H1' DG A 1 1.385 5.850 -7.231 1.00 0.00 H new ATOM 0 H8 DG A 1 4.965 4.355 -7.437 1.00 0.00 H new ATOM 0 H1 DG A 1 0.222 0.251 -5.921 1.00 0.00 H new ATOM 0 H21 DG A 1 -1.787 3.113 -5.966 1.00 0.00 H new ATOM 0 H22 DG A 1 -1.678 1.375 -5.671 1.00 0.00 H new ATOM 32 P DC A 2 1.387 9.474 -5.586 1.00 0.00 P ATOM 33 OP1 DC A 2 0.476 10.578 -5.964 1.00 0.00 O ATOM 34 OP2 DC A 2 2.590 9.766 -4.776 1.00 0.00 O ATOM 35 O5' DC A 2 0.530 8.329 -4.836 1.00 0.00 O ATOM 36 C5' DC A 2 -0.737 7.923 -5.327 1.00 0.00 C ATOM 37 C4' DC A 2 -1.383 6.840 -4.454 1.00 0.00 C ATOM 38 O4' DC A 2 -0.634 5.637 -4.520 1.00 0.00 O ATOM 39 C3' DC A 2 -1.517 7.229 -2.973 1.00 0.00 C ATOM 40 O3' DC A 2 -2.863 7.000 -2.576 1.00 0.00 O ATOM 41 C2' DC A 2 -0.523 6.284 -2.296 1.00 0.00 C ATOM 42 C1' DC A 2 -0.602 5.074 -3.223 1.00 0.00 C ATOM 43 N1 DC A 2 0.540 4.123 -3.112 1.00 0.00 N ATOM 44 C2 DC A 2 0.281 2.763 -2.889 1.00 0.00 C ATOM 45 O2 DC A 2 -0.853 2.350 -2.644 1.00 0.00 O ATOM 46 N3 DC A 2 1.312 1.874 -2.971 1.00 0.00 N ATOM 47 C4 DC A 2 2.552 2.289 -3.245 1.00 0.00 C ATOM 48 N4 DC A 2 3.511 1.373 -3.350 1.00 0.00 N ATOM 49 C5 DC A 2 2.858 3.676 -3.437 1.00 0.00 C ATOM 50 C6 DC A 2 1.826 4.551 -3.359 1.00 0.00 C ATOM 0 H5' DC A 2 -0.626 7.547 -6.344 1.00 0.00 H new ATOM 0 H5'' DC A 2 -1.398 8.788 -5.377 1.00 0.00 H new ATOM 0 H4' DC A 2 -2.387 6.711 -4.859 1.00 0.00 H new ATOM 0 H3' DC A 2 -1.306 8.270 -2.729 1.00 0.00 H new ATOM 0 H2' DC A 2 0.482 6.705 -2.250 1.00 0.00 H new ATOM 0 H2'' DC A 2 -0.814 6.041 -1.274 1.00 0.00 H new ATOM 0 H1' DC A 2 -1.472 4.470 -2.966 1.00 0.00 H new ATOM 0 H41 DC A 2 4.468 1.658 -3.558 1.00 0.00 H new ATOM 0 H42 DC A 2 3.289 0.386 -3.222 1.00 0.00 H new ATOM 0 H5 DC A 2 3.866 4.009 -3.635 1.00 0.00 H new ATOM 0 H6 DC A 2 2.016 5.606 -3.493 1.00 0.00 H new ATOM 62 P DG A 3 -3.475 7.547 -1.181 1.00 0.00 P ATOM 63 OP1 DG A 3 -4.950 7.529 -1.297 1.00 0.00 O ATOM 64 OP2 DG A 3 -2.787 8.809 -0.829 1.00 0.00 O ATOM 65 O5' DG A 3 -3.028 6.419 -0.120 1.00 0.00 O ATOM 66 C5' DG A 3 -3.689 5.169 -0.031 1.00 0.00 C ATOM 67 C4' DG A 3 -2.944 4.206 0.903 1.00 0.00 C ATOM 68 O4' DG A 3 -1.732 3.786 0.284 1.00 0.00 O ATOM 69 C3' DG A 3 -2.573 4.842 2.257 1.00 0.00 C ATOM 70 O3' DG A 3 -2.756 3.936 3.332 1.00 0.00 O ATOM 71 C2' DG A 3 -1.078 5.077 2.092 1.00 0.00 C ATOM 72 C1' DG A 3 -0.723 3.841 1.270 1.00 0.00 C ATOM 73 N9 DG A 3 0.641 3.854 0.692 1.00 0.00 N ATOM 74 C8 DG A 3 1.458 4.922 0.406 1.00 0.00 C ATOM 75 N7 DG A 3 2.666 4.593 0.043 1.00 0.00 N ATOM 76 C5 DG A 3 2.662 3.202 0.094 1.00 0.00 C ATOM 77 C6 DG A 3 3.712 2.259 -0.166 1.00 0.00 C ATOM 78 O6 DG A 3 4.874 2.480 -0.504 1.00 0.00 O ATOM 79 N1 DG A 3 3.303 0.938 0.004 1.00 0.00 N ATOM 80 C2 DG A 3 2.040 0.570 0.418 1.00 0.00 C ATOM 81 N2 DG A 3 1.833 -0.728 0.618 1.00 0.00 N ATOM 82 N3 DG A 3 1.053 1.441 0.670 1.00 0.00 N ATOM 83 C4 DG A 3 1.423 2.742 0.483 1.00 0.00 C ATOM 0 H5' DG A 3 -3.768 4.726 -1.024 1.00 0.00 H new ATOM 0 H5'' DG A 3 -4.705 5.318 0.334 1.00 0.00 H new ATOM 0 H4' DG A 3 -3.622 3.373 1.087 1.00 0.00 H new ATOM 0 H3' DG A 3 -3.174 5.723 2.481 1.00 0.00 H new ATOM 0 H2' DG A 3 -0.855 6.007 1.569 1.00 0.00 H new ATOM 0 H2'' DG A 3 -0.551 5.113 3.045 1.00 0.00 H new ATOM 0 H1' DG A 3 -0.693 2.951 1.898 1.00 0.00 H new ATOM 0 H8 DG A 3 1.127 5.948 0.476 1.00 0.00 H new ATOM 0 H1 DG A 3 3.978 0.199 -0.189 1.00 0.00 H new ATOM 0 H21 DG A 3 0.918 -1.057 0.925 1.00 0.00 H new ATOM 0 H22 DG A 3 2.590 -1.395 0.465 1.00 0.00 H new ATOM 95 P DA A 4 -4.162 3.773 4.102 1.00 0.00 P ATOM 96 OP1 DA A 4 -5.264 3.747 3.114 1.00 0.00 O ATOM 97 OP2 DA A 4 -4.190 4.747 5.216 1.00 0.00 O ATOM 98 O5' DA A 4 -3.977 2.295 4.721 1.00 0.00 O ATOM 99 C5' DA A 4 -4.240 1.127 3.960 1.00 0.00 C ATOM 100 C4' DA A 4 -3.253 -0.001 4.284 1.00 0.00 C ATOM 101 O4' DA A 4 -1.991 0.322 3.715 1.00 0.00 O ATOM 102 C3' DA A 4 -3.049 -0.266 5.782 1.00 0.00 C ATOM 103 O3' DA A 4 -3.081 -1.672 5.996 1.00 0.00 O ATOM 104 C2' DA A 4 -1.680 0.367 6.024 1.00 0.00 C ATOM 105 C1' DA A 4 -0.982 0.137 4.686 1.00 0.00 C ATOM 106 N9 DA A 4 0.126 1.090 4.437 1.00 0.00 N ATOM 107 C8 DA A 4 0.097 2.462 4.488 1.00 0.00 C ATOM 108 N7 DA A 4 1.218 3.043 4.160 1.00 0.00 N ATOM 109 C5 DA A 4 2.064 1.974 3.877 1.00 0.00 C ATOM 110 C6 DA A 4 3.410 1.888 3.448 1.00 0.00 C ATOM 111 N6 DA A 4 4.167 2.957 3.186 1.00 0.00 N ATOM 112 N1 DA A 4 3.973 0.677 3.280 1.00 0.00 N ATOM 113 C2 DA A 4 3.228 -0.403 3.515 1.00 0.00 C ATOM 114 N3 DA A 4 1.953 -0.464 3.892 1.00 0.00 N ATOM 115 C4 DA A 4 1.413 0.777 4.061 1.00 0.00 C ATOM 0 H5' DA A 4 -4.183 1.365 2.898 1.00 0.00 H new ATOM 0 H5'' DA A 4 -5.257 0.787 4.156 1.00 0.00 H new ATOM 0 H4' DA A 4 -3.686 -0.909 3.865 1.00 0.00 H new ATOM 0 H3' DA A 4 -3.800 0.141 6.459 1.00 0.00 H new ATOM 0 H2' DA A 4 -1.758 1.427 6.267 1.00 0.00 H new ATOM 0 H2'' DA A 4 -1.150 -0.110 6.848 1.00 0.00 H new ATOM 0 H1' DA A 4 -0.528 -0.853 4.663 1.00 0.00 H new ATOM 0 H8 DA A 4 -0.784 3.016 4.777 1.00 0.00 H new ATOM 0 H61 DA A 4 5.132 2.836 2.879 1.00 0.00 H new ATOM 0 H62 DA A 4 3.780 3.895 3.292 1.00 0.00 H new ATOM 0 H2 DA A 4 3.724 -1.353 3.382 1.00 0.00 H new ATOM 127 P DA A 5 -2.868 -2.358 7.448 1.00 0.00 P ATOM 128 OP1 DA A 5 -3.571 -3.660 7.453 1.00 0.00 O ATOM 129 OP2 DA A 5 -3.168 -1.362 8.502 1.00 0.00 O ATOM 130 O5' DA A 5 -1.280 -2.634 7.459 1.00 0.00 O ATOM 131 C5' DA A 5 -0.683 -3.522 6.528 1.00 0.00 C ATOM 132 C4' DA A 5 0.844 -3.456 6.609 1.00 0.00 C ATOM 133 O4' DA A 5 1.280 -2.140 6.312 1.00 0.00 O ATOM 134 C3' DA A 5 1.415 -3.835 7.986 1.00 0.00 C ATOM 135 O3' DA A 5 2.537 -4.702 7.866 1.00 0.00 O ATOM 136 C2' DA A 5 1.881 -2.487 8.522 1.00 0.00 C ATOM 137 C1' DA A 5 2.302 -1.804 7.225 1.00 0.00 C ATOM 138 N9 DA A 5 2.430 -0.335 7.340 1.00 0.00 N ATOM 139 C8 DA A 5 1.499 0.577 7.774 1.00 0.00 C ATOM 140 N7 DA A 5 1.880 1.822 7.683 1.00 0.00 N ATOM 141 C5 DA A 5 3.170 1.728 7.165 1.00 0.00 C ATOM 142 C6 DA A 5 4.148 2.690 6.814 1.00 0.00 C ATOM 143 N6 DA A 5 3.948 4.007 6.898 1.00 0.00 N ATOM 144 N1 DA A 5 5.347 2.272 6.363 1.00 0.00 N ATOM 145 C2 DA A 5 5.560 0.963 6.246 1.00 0.00 C ATOM 146 N3 DA A 5 4.730 -0.041 6.526 1.00 0.00 N ATOM 147 C4 DA A 5 3.528 0.414 6.983 1.00 0.00 C ATOM 0 H5' DA A 5 -1.008 -3.269 5.519 1.00 0.00 H new ATOM 0 H5'' DA A 5 -1.018 -4.540 6.725 1.00 0.00 H new ATOM 0 H4' DA A 5 1.208 -4.186 5.886 1.00 0.00 H new ATOM 0 H3' DA A 5 0.692 -4.357 8.613 1.00 0.00 H new ATOM 0 H2' DA A 5 1.085 -1.947 9.036 1.00 0.00 H new ATOM 0 H2'' DA A 5 2.707 -2.584 9.227 1.00 0.00 H new ATOM 0 H1' DA A 5 3.294 -2.137 6.920 1.00 0.00 H new ATOM 0 H8 DA A 5 0.532 0.288 8.159 1.00 0.00 H new ATOM 0 H61 DA A 5 4.690 4.654 6.631 1.00 0.00 H new ATOM 0 H62 DA A 5 3.053 4.367 7.229 1.00 0.00 H new ATOM 0 H2 DA A 5 6.533 0.677 5.875 1.00 0.00 H new ATOM 159 P DA A 6 2.377 -6.306 7.701 1.00 0.00 P ATOM 160 OP1 DA A 6 0.970 -6.628 7.381 1.00 0.00 O ATOM 161 OP2 DA A 6 3.004 -6.926 8.890 1.00 0.00 O ATOM 162 O5' DA A 6 3.309 -6.678 6.424 1.00 0.00 O ATOM 163 C5' DA A 6 3.060 -6.259 5.087 1.00 0.00 C ATOM 164 C4' DA A 6 1.830 -6.930 4.438 1.00 0.00 C ATOM 165 O4' DA A 6 0.742 -6.007 4.433 1.00 0.00 O ATOM 166 C3' DA A 6 2.085 -7.330 2.972 1.00 0.00 C ATOM 167 O3' DA A 6 1.379 -8.535 2.685 1.00 0.00 O ATOM 168 C2' DA A 6 1.535 -6.109 2.242 1.00 0.00 C ATOM 169 C1' DA A 6 0.310 -5.810 3.101 1.00 0.00 C ATOM 170 N9 DA A 6 -0.257 -4.460 2.852 1.00 0.00 N ATOM 171 C8 DA A 6 0.406 -3.281 2.609 1.00 0.00 C ATOM 172 N7 DA A 6 -0.347 -2.323 2.142 1.00 0.00 N ATOM 173 C5 DA A 6 -1.614 -2.895 2.097 1.00 0.00 C ATOM 174 C6 DA A 6 -2.877 -2.431 1.656 1.00 0.00 C ATOM 175 N6 DA A 6 -3.081 -1.215 1.143 1.00 0.00 N ATOM 176 N1 DA A 6 -3.944 -3.248 1.747 1.00 0.00 N ATOM 177 C2 DA A 6 -3.768 -4.467 2.252 1.00 0.00 C ATOM 178 N3 DA A 6 -2.643 -5.031 2.690 1.00 0.00 N ATOM 179 C4 DA A 6 -1.580 -4.182 2.580 1.00 0.00 C ATOM 0 H5' DA A 6 3.940 -6.472 4.480 1.00 0.00 H new ATOM 0 H5'' DA A 6 2.920 -5.178 5.076 1.00 0.00 H new ATOM 0 H4' DA A 6 1.613 -7.825 5.020 1.00 0.00 H new ATOM 0 H3' DA A 6 3.117 -7.547 2.698 1.00 0.00 H new ATOM 0 H2' DA A 6 2.243 -5.281 2.225 1.00 0.00 H new ATOM 0 H2'' DA A 6 1.274 -6.326 1.206 1.00 0.00 H new ATOM 0 H1' DA A 6 -0.524 -6.468 2.858 1.00 0.00 H new ATOM 0 H8 DA A 6 1.464 -3.157 2.790 1.00 0.00 H new ATOM 0 H61 DA A 6 -4.016 -0.938 0.843 1.00 0.00 H new ATOM 0 H62 DA A 6 -2.302 -0.563 1.052 1.00 0.00 H new ATOM 0 H2 DA A 6 -4.655 -5.080 2.315 1.00 0.00 H new ATOM 191 P DG A 7 1.394 -9.262 1.233 1.00 0.00 P ATOM 192 OP1 DG A 7 1.017 -10.681 1.426 1.00 0.00 O ATOM 193 OP2 DG A 7 2.664 -8.931 0.548 1.00 0.00 O ATOM 194 O5' DG A 7 0.194 -8.528 0.443 1.00 0.00 O ATOM 195 C5' DG A 7 -1.137 -8.573 0.928 1.00 0.00 C ATOM 196 C4' DG A 7 -2.016 -7.506 0.262 1.00 0.00 C ATOM 197 O4' DG A 7 -1.335 -6.258 0.281 1.00 0.00 O ATOM 198 C3' DG A 7 -2.398 -7.815 -1.193 1.00 0.00 C ATOM 199 O3' DG A 7 -3.780 -7.513 -1.341 1.00 0.00 O ATOM 200 C2' DG A 7 -1.458 -6.884 -1.953 1.00 0.00 C ATOM 201 C1' DG A 7 -1.373 -5.688 -1.008 1.00 0.00 C ATOM 202 N9 DG A 7 -0.169 -4.858 -1.255 1.00 0.00 N ATOM 203 C8 DG A 7 1.132 -5.270 -1.410 1.00 0.00 C ATOM 204 N7 DG A 7 1.955 -4.329 -1.778 1.00 0.00 N ATOM 205 C5 DG A 7 1.149 -3.197 -1.861 1.00 0.00 C ATOM 206 C6 DG A 7 1.476 -1.858 -2.254 1.00 0.00 C ATOM 207 O6 DG A 7 2.568 -1.412 -2.603 1.00 0.00 O ATOM 208 N1 DG A 7 0.378 -1.001 -2.211 1.00 0.00 N ATOM 209 C2 DG A 7 -0.884 -1.387 -1.812 1.00 0.00 C ATOM 210 N2 DG A 7 -1.823 -0.445 -1.809 1.00 0.00 N ATOM 211 N3 DG A 7 -1.204 -2.643 -1.460 1.00 0.00 N ATOM 212 C4 DG A 7 -0.147 -3.504 -1.505 1.00 0.00 C ATOM 0 H5' DG A 7 -1.137 -8.423 2.008 1.00 0.00 H new ATOM 0 H5'' DG A 7 -1.559 -9.561 0.743 1.00 0.00 H new ATOM 0 H4' DG A 7 -2.941 -7.484 0.838 1.00 0.00 H new ATOM 0 H3' DG A 7 -2.291 -8.843 -1.540 1.00 0.00 H new ATOM 0 H2' DG A 7 -0.483 -7.339 -2.125 1.00 0.00 H new ATOM 0 H2'' DG A 7 -1.857 -6.607 -2.929 1.00 0.00 H new ATOM 0 H1' DG A 7 -2.216 -5.012 -1.147 1.00 0.00 H new ATOM 0 H8 DG A 7 1.447 -6.289 -1.241 1.00 0.00 H new ATOM 0 H1 DG A 7 0.516 -0.030 -2.491 1.00 0.00 H new ATOM 0 H21 DG A 7 -2.775 -0.675 -1.523 1.00 0.00 H new ATOM 0 H22 DG A 7 -1.591 0.507 -2.093 1.00 0.00 H new ATOM 224 P DC A 8 -4.572 -7.519 -2.753 1.00 0.00 P ATOM 225 OP1 DC A 8 -5.967 -7.949 -2.503 1.00 0.00 O ATOM 226 OP2 DC A 8 -3.763 -8.226 -3.771 1.00 0.00 O ATOM 227 O5' DC A 8 -4.589 -5.949 -3.118 1.00 0.00 O ATOM 228 C5' DC A 8 -5.246 -5.012 -2.276 1.00 0.00 C ATOM 229 C4' DC A 8 -5.249 -3.603 -2.879 1.00 0.00 C ATOM 230 O4' DC A 8 -3.915 -3.134 -2.985 1.00 0.00 O ATOM 231 C3' DC A 8 -5.876 -3.553 -4.281 1.00 0.00 C ATOM 232 O3' DC A 8 -6.705 -2.412 -4.423 1.00 0.00 O ATOM 233 C2' DC A 8 -4.655 -3.430 -5.186 1.00 0.00 C ATOM 234 C1' DC A 8 -3.712 -2.629 -4.291 1.00 0.00 C ATOM 235 N1 DC A 8 -2.286 -2.766 -4.693 1.00 0.00 N ATOM 236 C2 DC A 8 -1.610 -1.658 -5.219 1.00 0.00 C ATOM 237 O2 DC A 8 -2.187 -0.593 -5.435 1.00 0.00 O ATOM 238 N3 DC A 8 -0.282 -1.775 -5.507 1.00 0.00 N ATOM 239 C4 DC A 8 0.365 -2.928 -5.304 1.00 0.00 C ATOM 240 N4 DC A 8 1.670 -2.967 -5.555 1.00 0.00 N ATOM 241 C5 DC A 8 -0.313 -4.095 -4.817 1.00 0.00 C ATOM 242 C6 DC A 8 -1.632 -3.965 -4.527 1.00 0.00 C ATOM 0 H5' DC A 8 -4.753 -4.990 -1.304 1.00 0.00 H new ATOM 0 H5'' DC A 8 -6.273 -5.336 -2.105 1.00 0.00 H new ATOM 0 H4' DC A 8 -5.848 -2.980 -2.214 1.00 0.00 H new ATOM 0 H3' DC A 8 -6.506 -4.415 -4.502 1.00 0.00 H new ATOM 0 H2' DC A 8 -4.242 -4.402 -5.456 1.00 0.00 H new ATOM 0 H2'' DC A 8 -4.882 -2.910 -6.117 1.00 0.00 H new ATOM 0 HO3' DC A 8 -7.092 -2.399 -5.323 1.00 0.00 H new ATOM 0 H1' DC A 8 -3.928 -1.563 -4.364 1.00 0.00 H new ATOM 0 H41 DC A 8 2.192 -3.831 -5.410 1.00 0.00 H new ATOM 0 H42 DC A 8 2.150 -2.132 -5.892 1.00 0.00 H new ATOM 0 H5 DC A 8 0.203 -5.035 -4.687 1.00 0.00 H new ATOM 0 H6 DC A 8 -2.180 -4.820 -4.158 1.00 0.00 H new TER 255 DC A 8