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 -32:sc= 0.036 USER MOD Single : A 7 DC O3' : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 O5' DG A 1 4.587 -0.310 10.462 1.00 0.00 O ATOM 2 C5' DG A 1 4.326 1.012 10.036 1.00 0.00 C ATOM 3 C4' DG A 1 5.204 1.325 8.818 1.00 0.00 C ATOM 4 O4' DG A 1 4.878 0.394 7.789 1.00 0.00 O ATOM 5 C3' DG A 1 4.925 2.717 8.253 1.00 0.00 C ATOM 6 O3' DG A 1 6.103 3.169 7.611 1.00 0.00 O ATOM 7 C2' DG A 1 3.758 2.442 7.306 1.00 0.00 C ATOM 8 C1' DG A 1 4.077 1.032 6.797 1.00 0.00 C ATOM 9 N9 DG A 1 2.881 0.197 6.496 1.00 0.00 N ATOM 10 C8 DG A 1 1.657 0.129 7.130 1.00 0.00 C ATOM 11 N7 DG A 1 0.858 -0.786 6.662 1.00 0.00 N ATOM 12 C5 DG A 1 1.578 -1.349 5.607 1.00 0.00 C ATOM 13 C6 DG A 1 1.237 -2.393 4.678 1.00 0.00 C ATOM 14 O6 DG A 1 0.217 -3.075 4.605 1.00 0.00 O ATOM 15 N1 DG A 1 2.227 -2.636 3.744 1.00 0.00 N ATOM 16 C2 DG A 1 3.399 -1.949 3.683 1.00 0.00 C ATOM 17 N2 DG A 1 4.238 -2.287 2.734 1.00 0.00 N ATOM 18 N3 DG A 1 3.756 -0.984 4.530 1.00 0.00 N ATOM 19 C4 DG A 1 2.802 -0.726 5.476 1.00 0.00 C ATOM 0 H5' DG A 1 4.535 1.716 10.842 1.00 0.00 H new ATOM 0 H5'' DG A 1 3.272 1.124 9.780 1.00 0.00 H new ATOM 0 H4' DG A 1 6.246 1.268 9.133 1.00 0.00 H new ATOM 0 H3' DG A 1 4.670 3.500 8.967 1.00 0.00 H new ATOM 0 H2' DG A 1 2.798 2.481 7.821 1.00 0.00 H new ATOM 0 H2'' DG A 1 3.714 3.167 6.494 1.00 0.00 H new ATOM 0 HO5' DG A 1 4.812 -0.865 9.686 1.00 0.00 H new ATOM 0 H1' DG A 1 4.596 1.134 5.844 1.00 0.00 H new ATOM 0 H8 DG A 1 1.385 0.781 7.947 1.00 0.00 H new ATOM 0 H1 DG A 1 2.069 -3.375 3.059 1.00 0.00 H new ATOM 0 H21 DG A 1 5.131 -1.802 2.646 1.00 0.00 H new ATOM 0 H22 DG A 1 3.998 -3.035 2.084 1.00 0.00 H new ATOM 32 P DC A 2 6.235 4.656 7.008 1.00 0.00 P ATOM 33 OP1 DC A 2 7.671 5.000 6.935 1.00 0.00 O ATOM 34 OP2 DC A 2 5.291 5.530 7.738 1.00 0.00 O ATOM 35 O5' DC A 2 5.684 4.427 5.517 1.00 0.00 O ATOM 36 C5' DC A 2 6.425 3.671 4.572 1.00 0.00 C ATOM 37 C4' DC A 2 5.589 3.412 3.317 1.00 0.00 C ATOM 38 O4' DC A 2 4.521 2.499 3.570 1.00 0.00 O ATOM 39 C3' DC A 2 4.988 4.674 2.680 1.00 0.00 C ATOM 40 O3' DC A 2 5.513 4.814 1.365 1.00 0.00 O ATOM 41 C2' DC A 2 3.517 4.295 2.650 1.00 0.00 C ATOM 42 C1' DC A 2 3.508 2.765 2.619 1.00 0.00 C ATOM 43 N1 DC A 2 2.259 2.065 3.030 1.00 0.00 N ATOM 44 C2 DC A 2 1.856 0.926 2.322 1.00 0.00 C ATOM 45 O2 DC A 2 2.497 0.482 1.367 1.00 0.00 O ATOM 46 N3 DC A 2 0.723 0.267 2.682 1.00 0.00 N ATOM 47 C4 DC A 2 0.006 0.718 3.699 1.00 0.00 C ATOM 48 N4 DC A 2 -1.046 0.019 4.038 1.00 0.00 N ATOM 49 C5 DC A 2 0.361 1.875 4.443 1.00 0.00 C ATOM 50 C6 DC A 2 1.466 2.548 4.044 1.00 0.00 C ATOM 0 H5' DC A 2 6.730 2.723 5.015 1.00 0.00 H new ATOM 0 H5'' DC A 2 7.337 4.205 4.305 1.00 0.00 H new ATOM 0 H4' DC A 2 6.305 2.988 2.613 1.00 0.00 H new ATOM 0 H3' DC A 2 5.189 5.615 3.192 1.00 0.00 H new ATOM 0 H2' DC A 2 2.992 4.676 3.526 1.00 0.00 H new ATOM 0 H2'' DC A 2 3.019 4.711 1.774 1.00 0.00 H new ATOM 0 H1' DC A 2 3.631 2.405 1.598 1.00 0.00 H new ATOM 0 H41 DC A 2 -1.632 0.324 4.815 1.00 0.00 H new ATOM 0 H42 DC A 2 -1.280 -0.831 3.525 1.00 0.00 H new ATOM 0 H5 DC A 2 -0.224 2.203 5.289 1.00 0.00 H new ATOM 0 H6 DC A 2 1.728 3.477 4.529 1.00 0.00 H new ATOM 62 P DG A 3 5.032 5.973 0.340 1.00 0.00 P ATOM 63 OP1 DG A 3 6.083 6.146 -0.686 1.00 0.00 O ATOM 64 OP2 DG A 3 4.562 7.133 1.128 1.00 0.00 O ATOM 65 O5' DG A 3 3.750 5.298 -0.369 1.00 0.00 O ATOM 66 C5' DG A 3 3.883 4.117 -1.143 1.00 0.00 C ATOM 67 C4' DG A 3 2.531 3.588 -1.641 1.00 0.00 C ATOM 68 O4' DG A 3 1.686 3.312 -0.532 1.00 0.00 O ATOM 69 C3' DG A 3 1.781 4.550 -2.571 1.00 0.00 C ATOM 70 O3' DG A 3 1.191 3.758 -3.593 1.00 0.00 O ATOM 71 C2' DG A 3 0.764 5.173 -1.620 1.00 0.00 C ATOM 72 C1' DG A 3 0.446 3.973 -0.737 1.00 0.00 C ATOM 73 N9 DG A 3 -0.136 4.305 0.583 1.00 0.00 N ATOM 74 C8 DG A 3 0.167 5.329 1.436 1.00 0.00 C ATOM 75 N7 DG A 3 -0.245 5.164 2.671 1.00 0.00 N ATOM 76 C5 DG A 3 -1.126 4.076 2.537 1.00 0.00 C ATOM 77 C6 DG A 3 -2.088 3.494 3.438 1.00 0.00 C ATOM 78 O6 DG A 3 -2.372 3.802 4.591 1.00 0.00 O ATOM 79 N1 DG A 3 -2.793 2.430 2.893 1.00 0.00 N ATOM 80 C2 DG A 3 -2.577 1.938 1.638 1.00 0.00 C ATOM 81 N2 DG A 3 -3.227 0.858 1.266 1.00 0.00 N ATOM 82 N3 DG A 3 -1.705 2.451 0.780 1.00 0.00 N ATOM 83 C4 DG A 3 -1.031 3.531 1.273 1.00 0.00 C ATOM 0 H5' DG A 3 4.373 3.348 -0.546 1.00 0.00 H new ATOM 0 H5'' DG A 3 4.529 4.317 -1.998 1.00 0.00 H new ATOM 0 H4' DG A 3 2.765 2.692 -2.216 1.00 0.00 H new ATOM 0 H3' DG A 3 2.367 5.318 -3.076 1.00 0.00 H new ATOM 0 H2' DG A 3 1.181 6.006 -1.054 1.00 0.00 H new ATOM 0 H2'' DG A 3 -0.116 5.550 -2.141 1.00 0.00 H new ATOM 0 H1' DG A 3 -0.312 3.372 -1.239 1.00 0.00 H new ATOM 0 H8 DG A 3 0.706 6.209 1.117 1.00 0.00 H new ATOM 0 H1 DG A 3 -3.515 1.990 3.464 1.00 0.00 H new ATOM 0 H21 DG A 3 -3.082 0.472 0.333 1.00 0.00 H new ATOM 0 H22 DG A 3 -3.876 0.406 1.910 1.00 0.00 H new ATOM 95 P DA A 4 0.217 4.360 -4.727 1.00 0.00 P ATOM 96 OP1 DA A 4 0.445 3.604 -5.976 1.00 0.00 O ATOM 97 OP2 DA A 4 0.333 5.835 -4.718 1.00 0.00 O ATOM 98 O5' DA A 4 -1.228 3.960 -4.139 1.00 0.00 O ATOM 99 C5' DA A 4 -1.654 2.602 -4.106 1.00 0.00 C ATOM 100 C4' DA A 4 -3.128 2.467 -3.700 1.00 0.00 C ATOM 101 O4' DA A 4 -3.309 2.745 -2.321 1.00 0.00 O ATOM 102 C3' DA A 4 -4.020 3.401 -4.526 1.00 0.00 C ATOM 103 O3' DA A 4 -5.211 2.671 -4.788 1.00 0.00 O ATOM 104 C2' DA A 4 -4.325 4.491 -3.507 1.00 0.00 C ATOM 105 C1' DA A 4 -4.368 3.674 -2.214 1.00 0.00 C ATOM 106 N9 DA A 4 -4.152 4.489 -1.006 1.00 0.00 N ATOM 107 C8 DA A 4 -3.092 5.312 -0.726 1.00 0.00 C ATOM 108 N7 DA A 4 -3.138 5.866 0.456 1.00 0.00 N ATOM 109 C5 DA A 4 -4.332 5.372 0.987 1.00 0.00 C ATOM 110 C6 DA A 4 -5.002 5.525 2.219 1.00 0.00 C ATOM 111 N6 DA A 4 -4.540 6.213 3.249 1.00 0.00 N ATOM 112 N1 DA A 4 -6.190 4.952 2.430 1.00 0.00 N ATOM 113 C2 DA A 4 -6.699 4.201 1.459 1.00 0.00 C ATOM 114 N3 DA A 4 -6.160 3.914 0.280 1.00 0.00 N ATOM 115 C4 DA A 4 -4.964 4.544 0.099 1.00 0.00 C ATOM 0 H5' DA A 4 -1.033 2.045 -3.404 1.00 0.00 H new ATOM 0 H5'' DA A 4 -1.507 2.153 -5.088 1.00 0.00 H new ATOM 0 H4' DA A 4 -3.418 1.435 -3.895 1.00 0.00 H new ATOM 0 H3' DA A 4 -3.603 3.773 -5.462 1.00 0.00 H new ATOM 0 H2' DA A 4 -3.554 5.261 -3.483 1.00 0.00 H new ATOM 0 H2'' DA A 4 -5.271 4.993 -3.710 1.00 0.00 H new ATOM 0 H1' DA A 4 -5.352 3.217 -2.107 1.00 0.00 H new ATOM 0 H8 DA A 4 -2.287 5.488 -1.424 1.00 0.00 H new ATOM 0 H61 DA A 4 -5.087 6.275 4.107 1.00 0.00 H new ATOM 0 H62 DA A 4 -3.636 6.681 3.185 1.00 0.00 H new ATOM 0 H2 DA A 4 -7.671 3.771 1.653 1.00 0.00 H new ATOM 127 P DA A 5 -6.070 2.845 -6.133 1.00 0.00 P ATOM 128 OP1 DA A 5 -5.620 4.041 -6.874 1.00 0.00 O ATOM 129 OP2 DA A 5 -7.502 2.609 -5.840 1.00 0.00 O ATOM 130 O5' DA A 5 -5.413 1.510 -6.765 1.00 0.00 O ATOM 131 C5' DA A 5 -5.888 0.231 -6.367 1.00 0.00 C ATOM 132 C4' DA A 5 -4.794 -0.845 -6.413 1.00 0.00 C ATOM 133 O4' DA A 5 -3.854 -0.519 -5.395 1.00 0.00 O ATOM 134 C3' DA A 5 -5.322 -2.247 -6.044 1.00 0.00 C ATOM 135 O3' DA A 5 -4.714 -3.179 -6.928 1.00 0.00 O ATOM 136 C2' DA A 5 -4.861 -2.403 -4.587 1.00 0.00 C ATOM 137 C1' DA A 5 -3.527 -1.679 -4.665 1.00 0.00 C ATOM 138 N9 DA A 5 -2.904 -1.255 -3.389 1.00 0.00 N ATOM 139 C8 DA A 5 -3.481 -0.968 -2.171 1.00 0.00 C ATOM 140 N7 DA A 5 -2.671 -0.404 -1.313 1.00 0.00 N ATOM 141 C5 DA A 5 -1.459 -0.346 -2.013 1.00 0.00 C ATOM 142 C6 DA A 5 -0.168 0.163 -1.739 1.00 0.00 C ATOM 143 N6 DA A 5 0.164 0.822 -0.647 1.00 0.00 N ATOM 144 N1 DA A 5 0.829 0.027 -2.616 1.00 0.00 N ATOM 145 C2 DA A 5 0.563 -0.568 -3.772 1.00 0.00 C ATOM 146 N3 DA A 5 -0.599 -1.053 -4.191 1.00 0.00 N ATOM 147 C4 DA A 5 -1.580 -0.914 -3.253 1.00 0.00 C ATOM 0 H5' DA A 5 -6.711 -0.065 -7.017 1.00 0.00 H new ATOM 0 H5'' DA A 5 -6.288 0.295 -5.355 1.00 0.00 H new ATOM 0 H4' DA A 5 -4.389 -0.867 -7.425 1.00 0.00 H new ATOM 0 H3' DA A 5 -6.398 -2.399 -6.132 1.00 0.00 H new ATOM 0 H2' DA A 5 -5.548 -1.940 -3.879 1.00 0.00 H new ATOM 0 H2'' DA A 5 -4.754 -3.447 -4.291 1.00 0.00 H new ATOM 0 H1' DA A 5 -2.787 -2.358 -5.088 1.00 0.00 H new ATOM 0 H8 DA A 5 -4.513 -1.190 -1.944 1.00 0.00 H new ATOM 0 H61 DA A 5 1.119 1.157 -0.524 1.00 0.00 H new ATOM 0 H62 DA A 5 -0.535 0.997 0.075 1.00 0.00 H new ATOM 0 H2 DA A 5 1.393 -0.670 -4.455 1.00 0.00 H new ATOM 159 P DG A 6 -4.945 -4.777 -6.820 1.00 0.00 P ATOM 160 OP1 DG A 6 -4.721 -5.367 -8.157 1.00 0.00 O ATOM 161 OP2 DG A 6 -6.215 -5.017 -6.100 1.00 0.00 O ATOM 162 O5' DG A 6 -3.718 -5.197 -5.865 1.00 0.00 O ATOM 163 C5' DG A 6 -2.380 -5.002 -6.289 1.00 0.00 C ATOM 164 C4' DG A 6 -1.382 -5.219 -5.150 1.00 0.00 C ATOM 165 O4' DG A 6 -1.659 -4.378 -4.044 1.00 0.00 O ATOM 166 C3' DG A 6 -1.316 -6.664 -4.636 1.00 0.00 C ATOM 167 O3' DG A 6 -0.158 -7.259 -5.204 1.00 0.00 O ATOM 168 C2' DG A 6 -1.265 -6.495 -3.111 1.00 0.00 C ATOM 169 C1' DG A 6 -1.073 -4.994 -2.921 1.00 0.00 C ATOM 170 N9 DG A 6 -1.624 -4.437 -1.663 1.00 0.00 N ATOM 171 C8 DG A 6 -2.816 -4.630 -0.982 1.00 0.00 C ATOM 172 N7 DG A 6 -2.955 -3.918 0.099 1.00 0.00 N ATOM 173 C5 DG A 6 -1.746 -3.243 0.210 1.00 0.00 C ATOM 174 C6 DG A 6 -1.275 -2.341 1.220 1.00 0.00 C ATOM 175 O6 DG A 6 -1.851 -1.927 2.224 1.00 0.00 O ATOM 176 N1 DG A 6 0.021 -1.920 1.005 1.00 0.00 N ATOM 177 C2 DG A 6 0.793 -2.329 -0.038 1.00 0.00 C ATOM 178 N2 DG A 6 1.995 -1.809 -0.119 1.00 0.00 N ATOM 179 N3 DG A 6 0.384 -3.164 -0.997 1.00 0.00 N ATOM 180 C4 DG A 6 -0.909 -3.587 -0.830 1.00 0.00 C ATOM 0 H5' DG A 6 -2.268 -3.992 -6.682 1.00 0.00 H new ATOM 0 H5'' DG A 6 -2.154 -5.689 -7.105 1.00 0.00 H new ATOM 0 H4' DG A 6 -0.418 -4.972 -5.594 1.00 0.00 H new ATOM 0 H3' DG A 6 -2.147 -7.317 -4.903 1.00 0.00 H new ATOM 0 H2' DG A 6 -2.183 -6.844 -2.638 1.00 0.00 H new ATOM 0 H2'' DG A 6 -0.444 -7.063 -2.672 1.00 0.00 H new ATOM 0 H1' DG A 6 -0.005 -4.794 -2.836 1.00 0.00 H new ATOM 0 H8 DG A 6 -3.573 -5.320 -1.323 1.00 0.00 H new ATOM 0 H1 DG A 6 0.426 -1.261 1.670 1.00 0.00 H new ATOM 0 H21 DG A 6 2.617 -2.079 -0.881 1.00 0.00 H new ATOM 0 H22 DG A 6 2.307 -1.134 0.580 1.00 0.00 H new ATOM 192 P DC A 7 0.356 -8.743 -4.831 1.00 0.00 P ATOM 193 OP1 DC A 7 1.045 -9.324 -6.003 1.00 0.00 O ATOM 194 OP2 DC A 7 -0.727 -9.482 -4.148 1.00 0.00 O ATOM 195 O5' DC A 7 1.473 -8.361 -3.743 1.00 0.00 O ATOM 196 C5' DC A 7 2.632 -7.642 -4.124 1.00 0.00 C ATOM 197 C4' DC A 7 3.486 -7.301 -2.903 1.00 0.00 C ATOM 198 O4' DC A 7 2.861 -6.316 -2.105 1.00 0.00 O ATOM 199 C3' DC A 7 3.744 -8.501 -1.990 1.00 0.00 C ATOM 200 O3' DC A 7 4.938 -9.181 -2.331 1.00 0.00 O ATOM 201 C2' DC A 7 3.832 -7.887 -0.598 1.00 0.00 C ATOM 202 C1' DC A 7 3.374 -6.424 -0.793 1.00 0.00 C ATOM 203 N1 DC A 7 2.287 -6.082 0.174 1.00 0.00 N ATOM 204 C2 DC A 7 2.485 -5.076 1.121 1.00 0.00 C ATOM 205 O2 DC A 7 3.548 -4.460 1.191 1.00 0.00 O ATOM 206 N3 DC A 7 1.503 -4.776 2.009 1.00 0.00 N ATOM 207 C4 DC A 7 0.358 -5.437 1.955 1.00 0.00 C ATOM 208 N4 DC A 7 -0.566 -5.071 2.809 1.00 0.00 N ATOM 209 C5 DC A 7 0.114 -6.491 1.025 1.00 0.00 C ATOM 210 C6 DC A 7 1.106 -6.797 0.151 1.00 0.00 C ATOM 0 H5' DC A 7 2.344 -6.726 -4.639 1.00 0.00 H new ATOM 0 H5'' DC A 7 3.217 -8.233 -4.829 1.00 0.00 H new ATOM 0 H4' DC A 7 4.431 -6.948 -3.315 1.00 0.00 H new ATOM 0 H3' DC A 7 2.962 -9.256 -2.071 1.00 0.00 H new ATOM 0 H2' DC A 7 3.191 -8.413 0.109 1.00 0.00 H new ATOM 0 H2'' DC A 7 4.848 -7.936 -0.205 1.00 0.00 H new ATOM 0 HO3' DC A 7 5.067 -9.939 -1.724 1.00 0.00 H new ATOM 0 H1' DC A 7 4.212 -5.747 -0.629 1.00 0.00 H new ATOM 0 H41 DC A 7 -1.470 -5.543 2.816 1.00 0.00 H new ATOM 0 H42 DC A 7 -0.381 -4.314 3.467 1.00 0.00 H new ATOM 0 H5 DC A 7 -0.825 -7.025 1.017 1.00 0.00 H new ATOM 0 H6 DC A 7 0.972 -7.598 -0.561 1.00 0.00 H new TER 223 DC A 7