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 -30:sc= 0.0285 USER MOD Single : A 7 DC O3' : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 O5' DG A 1 5.830 -3.445 9.715 1.00 0.00 O ATOM 2 C5' DG A 1 4.848 -2.442 9.891 1.00 0.00 C ATOM 3 C4' DG A 1 5.133 -1.292 8.920 1.00 0.00 C ATOM 4 O4' DG A 1 5.091 -1.814 7.595 1.00 0.00 O ATOM 5 C3' DG A 1 4.068 -0.198 9.013 1.00 0.00 C ATOM 6 O3' DG A 1 4.700 1.044 8.762 1.00 0.00 O ATOM 7 C2' DG A 1 3.081 -0.598 7.919 1.00 0.00 C ATOM 8 C1' DG A 1 4.008 -1.231 6.882 1.00 0.00 C ATOM 9 N9 DG A 1 3.358 -2.249 6.016 1.00 0.00 N ATOM 10 C8 DG A 1 2.500 -3.270 6.353 1.00 0.00 C ATOM 11 N7 DG A 1 2.170 -4.044 5.357 1.00 0.00 N ATOM 12 C5 DG A 1 2.845 -3.489 4.264 1.00 0.00 C ATOM 13 C6 DG A 1 2.875 -3.862 2.875 1.00 0.00 C ATOM 14 O6 DG A 1 2.325 -4.800 2.302 1.00 0.00 O ATOM 15 N1 DG A 1 3.640 -3.012 2.100 1.00 0.00 N ATOM 16 C2 DG A 1 4.273 -1.907 2.580 1.00 0.00 C ATOM 17 N2 DG A 1 4.932 -1.177 1.714 1.00 0.00 N ATOM 18 N3 DG A 1 4.276 -1.534 3.860 1.00 0.00 N ATOM 19 C4 DG A 1 3.545 -2.368 4.657 1.00 0.00 C ATOM 0 H5' DG A 1 4.860 -2.079 10.919 1.00 0.00 H new ATOM 0 H5'' DG A 1 3.854 -2.851 9.709 1.00 0.00 H new ATOM 0 H4' DG A 1 6.104 -0.864 9.171 1.00 0.00 H new ATOM 0 H3' DG A 1 3.568 -0.097 9.976 1.00 0.00 H new ATOM 0 H2' DG A 1 2.331 -1.301 8.281 1.00 0.00 H new ATOM 0 H2'' DG A 1 2.544 0.262 7.518 1.00 0.00 H new ATOM 0 HO5' DG A 1 6.136 -3.444 8.784 1.00 0.00 H new ATOM 0 H1' DG A 1 4.332 -0.449 6.196 1.00 0.00 H new ATOM 0 H8 DG A 1 2.131 -3.418 7.357 1.00 0.00 H new ATOM 0 H1 DG A 1 3.736 -3.226 1.107 1.00 0.00 H new ATOM 0 H21 DG A 1 5.424 -0.338 2.023 1.00 0.00 H new ATOM 0 H22 DG A 1 4.953 -1.447 0.731 1.00 0.00 H new ATOM 32 P DC A 2 3.917 2.447 8.899 1.00 0.00 P ATOM 33 OP1 DC A 2 4.876 3.460 9.388 1.00 0.00 O ATOM 34 OP2 DC A 2 2.652 2.200 9.626 1.00 0.00 O ATOM 35 O5' DC A 2 3.571 2.763 7.358 1.00 0.00 O ATOM 36 C5' DC A 2 4.594 3.141 6.451 1.00 0.00 C ATOM 37 C4' DC A 2 4.048 3.383 5.038 1.00 0.00 C ATOM 38 O4' DC A 2 3.568 2.158 4.498 1.00 0.00 O ATOM 39 C3' DC A 2 2.897 4.399 5.008 1.00 0.00 C ATOM 40 O3' DC A 2 3.168 5.320 3.960 1.00 0.00 O ATOM 41 C2' DC A 2 1.696 3.504 4.713 1.00 0.00 C ATOM 42 C1' DC A 2 2.340 2.418 3.850 1.00 0.00 C ATOM 43 N1 DC A 2 1.597 1.133 3.729 1.00 0.00 N ATOM 44 C2 DC A 2 1.603 0.465 2.499 1.00 0.00 C ATOM 45 O2 DC A 2 2.123 0.950 1.492 1.00 0.00 O ATOM 46 N3 DC A 2 1.031 -0.761 2.391 1.00 0.00 N ATOM 47 C4 DC A 2 0.510 -1.331 3.462 1.00 0.00 C ATOM 48 N4 DC A 2 -0.007 -2.520 3.280 1.00 0.00 N ATOM 49 C5 DC A 2 0.515 -0.722 4.751 1.00 0.00 C ATOM 50 C6 DC A 2 1.051 0.522 4.834 1.00 0.00 C ATOM 0 H5' DC A 2 5.355 2.361 6.417 1.00 0.00 H new ATOM 0 H5'' DC A 2 5.082 4.047 6.811 1.00 0.00 H new ATOM 0 H4' DC A 2 4.872 3.786 4.450 1.00 0.00 H new ATOM 0 H3' DC A 2 2.745 4.993 5.909 1.00 0.00 H new ATOM 0 H2' DC A 2 1.252 3.098 5.622 1.00 0.00 H new ATOM 0 H2'' DC A 2 0.906 4.036 4.183 1.00 0.00 H new ATOM 0 H1' DC A 2 2.395 2.785 2.825 1.00 0.00 H new ATOM 0 H41 DC A 2 -0.427 -3.019 4.064 1.00 0.00 H new ATOM 0 H42 DC A 2 0.010 -2.947 2.354 1.00 0.00 H new ATOM 0 H5 DC A 2 0.113 -1.225 5.618 1.00 0.00 H new ATOM 0 H6 DC A 2 1.049 1.040 5.782 1.00 0.00 H new ATOM 62 P DG A 3 2.239 6.608 3.662 1.00 0.00 P ATOM 63 OP1 DG A 3 3.042 7.589 2.900 1.00 0.00 O ATOM 64 OP2 DG A 3 1.568 7.004 4.919 1.00 0.00 O ATOM 65 O5' DG A 3 1.139 5.984 2.669 1.00 0.00 O ATOM 66 C5' DG A 3 1.503 5.518 1.382 1.00 0.00 C ATOM 67 C4' DG A 3 0.351 4.780 0.689 1.00 0.00 C ATOM 68 O4' DG A 3 0.014 3.591 1.403 1.00 0.00 O ATOM 69 C3' DG A 3 -0.928 5.616 0.547 1.00 0.00 C ATOM 70 O3' DG A 3 -1.462 5.318 -0.737 1.00 0.00 O ATOM 71 C2' DG A 3 -1.769 5.074 1.699 1.00 0.00 C ATOM 72 C1' DG A 3 -1.386 3.600 1.644 1.00 0.00 C ATOM 73 N9 DG A 3 -1.739 2.788 2.834 1.00 0.00 N ATOM 74 C8 DG A 3 -1.893 3.165 4.149 1.00 0.00 C ATOM 75 N7 DG A 3 -2.163 2.171 4.951 1.00 0.00 N ATOM 76 C5 DG A 3 -2.284 1.068 4.103 1.00 0.00 C ATOM 77 C6 DG A 3 -2.645 -0.301 4.357 1.00 0.00 C ATOM 78 O6 DG A 3 -2.848 -0.875 5.424 1.00 0.00 O ATOM 79 N1 DG A 3 -2.786 -1.055 3.207 1.00 0.00 N ATOM 80 C2 DG A 3 -2.576 -0.570 1.952 1.00 0.00 C ATOM 81 N2 DG A 3 -2.705 -1.405 0.949 1.00 0.00 N ATOM 82 N3 DG A 3 -2.202 0.676 1.682 1.00 0.00 N ATOM 83 C4 DG A 3 -2.078 1.455 2.798 1.00 0.00 C ATOM 0 H5' DG A 3 2.361 4.851 1.468 1.00 0.00 H new ATOM 0 H5'' DG A 3 1.815 6.362 0.766 1.00 0.00 H new ATOM 0 H4' DG A 3 0.722 4.556 -0.311 1.00 0.00 H new ATOM 0 H3' DG A 3 -0.837 6.701 0.601 1.00 0.00 H new ATOM 0 H2' DG A 3 -1.513 5.535 2.653 1.00 0.00 H new ATOM 0 H2'' DG A 3 -2.836 5.232 1.545 1.00 0.00 H new ATOM 0 H1' DG A 3 -1.968 3.115 0.860 1.00 0.00 H new ATOM 0 H8 DG A 3 -1.799 4.187 4.485 1.00 0.00 H new ATOM 0 H1 DG A 3 -3.064 -2.032 3.304 1.00 0.00 H new ATOM 0 H21 DG A 3 -2.556 -1.081 -0.007 1.00 0.00 H new ATOM 0 H22 DG A 3 -2.954 -2.378 1.125 1.00 0.00 H new ATOM 95 P DA A 4 -2.824 5.962 -1.321 1.00 0.00 P ATOM 96 OP1 DA A 4 -2.557 6.449 -2.692 1.00 0.00 O ATOM 97 OP2 DA A 4 -3.402 6.871 -0.308 1.00 0.00 O ATOM 98 O5' DA A 4 -3.756 4.651 -1.412 1.00 0.00 O ATOM 99 C5' DA A 4 -3.447 3.598 -2.319 1.00 0.00 C ATOM 100 C4' DA A 4 -4.384 2.392 -2.142 1.00 0.00 C ATOM 101 O4' DA A 4 -4.292 1.974 -0.789 1.00 0.00 O ATOM 102 C3' DA A 4 -5.850 2.731 -2.435 1.00 0.00 C ATOM 103 O3' DA A 4 -6.463 1.580 -3.000 1.00 0.00 O ATOM 104 C2' DA A 4 -6.426 2.913 -1.038 1.00 0.00 C ATOM 105 C1' DA A 4 -5.605 1.876 -0.276 1.00 0.00 C ATOM 106 N9 DA A 4 -5.555 2.142 1.171 1.00 0.00 N ATOM 107 C8 DA A 4 -5.109 3.272 1.804 1.00 0.00 C ATOM 108 N7 DA A 4 -5.053 3.172 3.105 1.00 0.00 N ATOM 109 C5 DA A 4 -5.518 1.874 3.341 1.00 0.00 C ATOM 110 C6 DA A 4 -5.672 1.065 4.492 1.00 0.00 C ATOM 111 N6 DA A 4 -5.278 1.396 5.706 1.00 0.00 N ATOM 112 N1 DA A 4 -6.158 -0.175 4.400 1.00 0.00 N ATOM 113 C2 DA A 4 -6.468 -0.632 3.193 1.00 0.00 C ATOM 114 N3 DA A 4 -6.341 -0.017 2.023 1.00 0.00 N ATOM 115 C4 DA A 4 -5.853 1.248 2.168 1.00 0.00 C ATOM 0 H5' DA A 4 -2.415 3.281 -2.168 1.00 0.00 H new ATOM 0 H5'' DA A 4 -3.521 3.967 -3.342 1.00 0.00 H new ATOM 0 H4' DA A 4 -4.077 1.619 -2.846 1.00 0.00 H new ATOM 0 H3' DA A 4 -5.987 3.583 -3.100 1.00 0.00 H new ATOM 0 H2' DA A 4 -6.280 3.923 -0.655 1.00 0.00 H new ATOM 0 H2'' DA A 4 -7.496 2.709 -0.998 1.00 0.00 H new ATOM 0 H1' DA A 4 -6.055 0.892 -0.404 1.00 0.00 H new ATOM 0 H8 DA A 4 -4.828 4.169 1.273 1.00 0.00 H new ATOM 0 H61 DA A 4 -5.427 0.753 6.484 1.00 0.00 H new ATOM 0 H62 DA A 4 -4.824 2.295 5.867 1.00 0.00 H new ATOM 0 H2 DA A 4 -6.876 -1.632 3.158 1.00 0.00 H new ATOM 127 P DA A 5 -7.677 1.674 -4.053 1.00 0.00 P ATOM 128 OP1 DA A 5 -8.183 3.062 -4.100 1.00 0.00 O ATOM 129 OP2 DA A 5 -8.601 0.543 -3.817 1.00 0.00 O ATOM 130 O5' DA A 5 -6.822 1.376 -5.384 1.00 0.00 O ATOM 131 C5' DA A 5 -6.377 0.060 -5.662 1.00 0.00 C ATOM 132 C4' DA A 5 -5.060 0.081 -6.450 1.00 0.00 C ATOM 133 O4' DA A 5 -4.025 0.533 -5.581 1.00 0.00 O ATOM 134 C3' DA A 5 -4.663 -1.330 -6.911 1.00 0.00 C ATOM 135 O3' DA A 5 -3.940 -1.224 -8.129 1.00 0.00 O ATOM 136 C2' DA A 5 -3.810 -1.796 -5.730 1.00 0.00 C ATOM 137 C1' DA A 5 -3.074 -0.500 -5.397 1.00 0.00 C ATOM 138 N9 DA A 5 -2.521 -0.404 -4.027 1.00 0.00 N ATOM 139 C8 DA A 5 -2.891 -1.070 -2.882 1.00 0.00 C ATOM 140 N7 DA A 5 -2.308 -0.641 -1.794 1.00 0.00 N ATOM 141 C5 DA A 5 -1.455 0.363 -2.266 1.00 0.00 C ATOM 142 C6 DA A 5 -0.538 1.253 -1.660 1.00 0.00 C ATOM 143 N6 DA A 5 -0.330 1.346 -0.361 1.00 0.00 N ATOM 144 N1 DA A 5 0.187 2.098 -2.398 1.00 0.00 N ATOM 145 C2 DA A 5 -0.002 2.095 -3.710 1.00 0.00 C ATOM 146 N3 DA A 5 -0.844 1.345 -4.415 1.00 0.00 N ATOM 147 C4 DA A 5 -1.546 0.484 -3.626 1.00 0.00 C ATOM 0 H5' DA A 5 -7.138 -0.472 -6.232 1.00 0.00 H new ATOM 0 H5'' DA A 5 -6.238 -0.486 -4.729 1.00 0.00 H new ATOM 0 H4' DA A 5 -5.193 0.728 -7.317 1.00 0.00 H new ATOM 0 H3' DA A 5 -5.476 -2.023 -7.127 1.00 0.00 H new ATOM 0 H2' DA A 5 -4.414 -2.156 -4.898 1.00 0.00 H new ATOM 0 H2'' DA A 5 -3.129 -2.602 -6.002 1.00 0.00 H new ATOM 0 H1' DA A 5 -2.199 -0.439 -6.044 1.00 0.00 H new ATOM 0 H8 DA A 5 -3.605 -1.881 -2.882 1.00 0.00 H new ATOM 0 H61 DA A 5 0.350 2.015 -0.000 1.00 0.00 H new ATOM 0 H62 DA A 5 -0.850 0.749 0.283 1.00 0.00 H new ATOM 0 H2 DA A 5 0.603 2.787 -4.277 1.00 0.00 H new ATOM 159 P DG A 6 -3.373 -2.517 -8.914 1.00 0.00 P ATOM 160 OP1 DG A 6 -3.180 -2.150 -10.333 1.00 0.00 O ATOM 161 OP2 DG A 6 -4.199 -3.688 -8.549 1.00 0.00 O ATOM 162 O5' DG A 6 -1.924 -2.675 -8.229 1.00 0.00 O ATOM 163 C5' DG A 6 -0.940 -1.666 -8.384 1.00 0.00 C ATOM 164 C4' DG A 6 0.221 -1.866 -7.407 1.00 0.00 C ATOM 165 O4' DG A 6 -0.229 -1.852 -6.062 1.00 0.00 O ATOM 166 C3' DG A 6 1.005 -3.169 -7.625 1.00 0.00 C ATOM 167 O3' DG A 6 2.259 -2.834 -8.200 1.00 0.00 O ATOM 168 C2' DG A 6 1.090 -3.753 -6.211 1.00 0.00 C ATOM 169 C1' DG A 6 0.722 -2.574 -5.314 1.00 0.00 C ATOM 170 N9 DG A 6 0.179 -2.968 -3.992 1.00 0.00 N ATOM 171 C8 DG A 6 -0.753 -3.926 -3.655 1.00 0.00 C ATOM 172 N7 DG A 6 -0.953 -4.060 -2.374 1.00 0.00 N ATOM 173 C5 DG A 6 -0.111 -3.105 -1.803 1.00 0.00 C ATOM 174 C6 DG A 6 0.123 -2.751 -0.428 1.00 0.00 C ATOM 175 O6 DG A 6 -0.346 -3.243 0.599 1.00 0.00 O ATOM 176 N1 DG A 6 1.022 -1.712 -0.285 1.00 0.00 N ATOM 177 C2 DG A 6 1.670 -1.113 -1.322 1.00 0.00 C ATOM 178 N2 DG A 6 2.465 -0.115 -1.027 1.00 0.00 N ATOM 179 N3 DG A 6 1.506 -1.439 -2.605 1.00 0.00 N ATOM 180 C4 DG A 6 0.586 -2.434 -2.787 1.00 0.00 C ATOM 0 H5' DG A 6 -1.391 -0.687 -8.221 1.00 0.00 H new ATOM 0 H5'' DG A 6 -0.563 -1.677 -9.407 1.00 0.00 H new ATOM 0 H4' DG A 6 0.890 -1.029 -7.606 1.00 0.00 H new ATOM 0 H3' DG A 6 0.562 -3.895 -8.307 1.00 0.00 H new ATOM 0 H2' DG A 6 0.401 -4.587 -6.080 1.00 0.00 H new ATOM 0 H2'' DG A 6 2.090 -4.128 -5.991 1.00 0.00 H new ATOM 0 H1' DG A 6 1.608 -1.992 -5.063 1.00 0.00 H new ATOM 0 H8 DG A 6 -1.275 -4.518 -4.392 1.00 0.00 H new ATOM 0 H1 DG A 6 1.213 -1.372 0.658 1.00 0.00 H new ATOM 0 H21 DG A 6 2.974 0.368 -1.768 1.00 0.00 H new ATOM 0 H22 DG A 6 2.575 0.180 -0.057 1.00 0.00 H new ATOM 192 P DC A 7 3.423 -3.918 -8.489 1.00 0.00 P ATOM 193 OP1 DC A 7 4.137 -3.538 -9.727 1.00 0.00 O ATOM 194 OP2 DC A 7 2.876 -5.280 -8.324 1.00 0.00 O ATOM 195 O5' DC A 7 4.390 -3.606 -7.244 1.00 0.00 O ATOM 196 C5' DC A 7 5.084 -2.370 -7.175 1.00 0.00 C ATOM 197 C4' DC A 7 5.753 -2.188 -5.814 1.00 0.00 C ATOM 198 O4' DC A 7 4.777 -2.097 -4.796 1.00 0.00 O ATOM 199 C3' DC A 7 6.648 -3.354 -5.401 1.00 0.00 C ATOM 200 O3' DC A 7 7.945 -3.285 -5.968 1.00 0.00 O ATOM 201 C2' DC A 7 6.686 -3.190 -3.896 1.00 0.00 C ATOM 202 C1' DC A 7 5.387 -2.441 -3.566 1.00 0.00 C ATOM 203 N1 DC A 7 4.456 -3.275 -2.767 1.00 0.00 N ATOM 204 C2 DC A 7 4.390 -3.070 -1.386 1.00 0.00 C ATOM 205 O2 DC A 7 5.072 -2.210 -0.829 1.00 0.00 O ATOM 206 N3 DC A 7 3.570 -3.832 -0.626 1.00 0.00 N ATOM 207 C4 DC A 7 2.826 -4.756 -1.207 1.00 0.00 C ATOM 208 N4 DC A 7 2.038 -5.435 -0.412 1.00 0.00 N ATOM 209 C5 DC A 7 2.855 -5.018 -2.611 1.00 0.00 C ATOM 210 C6 DC A 7 3.697 -4.261 -3.358 1.00 0.00 C ATOM 0 H5' DC A 7 4.389 -1.549 -7.355 1.00 0.00 H new ATOM 0 H5'' DC A 7 5.837 -2.328 -7.962 1.00 0.00 H new ATOM 0 H4' DC A 7 6.352 -1.284 -5.924 1.00 0.00 H new ATOM 0 H3' DC A 7 6.276 -4.321 -5.740 1.00 0.00 H new ATOM 0 H2' DC A 7 6.729 -4.155 -3.391 1.00 0.00 H new ATOM 0 H2'' DC A 7 7.563 -2.625 -3.579 1.00 0.00 H new ATOM 0 HO3' DC A 7 8.474 -4.054 -5.669 1.00 0.00 H new ATOM 0 H1' DC A 7 5.619 -1.559 -2.970 1.00 0.00 H new ATOM 0 H41 DC A 7 1.435 -6.164 -0.793 1.00 0.00 H new ATOM 0 H42 DC A 7 2.027 -5.234 0.588 1.00 0.00 H new ATOM 0 H5 DC A 7 2.236 -5.783 -3.057 1.00 0.00 H new ATOM 0 H6 DC A 7 3.773 -4.432 -4.422 1.00 0.00 H new TER 223 DC A 7