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 -33:sc= 0.0412 USER MOD Single : A 7 DC O3' : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 O5' DG A 1 5.958 -3.608 9.245 1.00 0.00 O ATOM 2 C5' DG A 1 5.033 -2.578 9.525 1.00 0.00 C ATOM 3 C4' DG A 1 5.402 -1.344 8.692 1.00 0.00 C ATOM 4 O4' DG A 1 5.338 -1.714 7.315 1.00 0.00 O ATOM 5 C3' DG A 1 4.408 -0.199 8.892 1.00 0.00 C ATOM 6 O3' DG A 1 5.102 1.016 8.676 1.00 0.00 O ATOM 7 C2' DG A 1 3.358 -0.501 7.825 1.00 0.00 C ATOM 8 C1' DG A 1 4.219 -1.079 6.701 1.00 0.00 C ATOM 9 N9 DG A 1 3.505 -2.047 5.828 1.00 0.00 N ATOM 10 C8 DG A 1 2.608 -3.040 6.161 1.00 0.00 C ATOM 11 N7 DG A 1 2.233 -3.784 5.159 1.00 0.00 N ATOM 12 C5 DG A 1 2.903 -3.232 4.065 1.00 0.00 C ATOM 13 C6 DG A 1 2.892 -3.587 2.674 1.00 0.00 C ATOM 14 O6 DG A 1 2.297 -4.498 2.100 1.00 0.00 O ATOM 15 N1 DG A 1 3.679 -2.760 1.894 1.00 0.00 N ATOM 16 C2 DG A 1 4.378 -1.698 2.377 1.00 0.00 C ATOM 17 N2 DG A 1 5.080 -1.007 1.514 1.00 0.00 N ATOM 18 N3 DG A 1 4.419 -1.342 3.663 1.00 0.00 N ATOM 19 C4 DG A 1 3.658 -2.149 4.462 1.00 0.00 C ATOM 0 H5' DG A 1 5.049 -2.335 10.587 1.00 0.00 H new ATOM 0 H5'' DG A 1 4.021 -2.905 9.288 1.00 0.00 H new ATOM 0 H4' DG A 1 6.393 -1.010 9.000 1.00 0.00 H new ATOM 0 H3' DG A 1 3.953 -0.110 9.879 1.00 0.00 H new ATOM 0 H2' DG A 1 2.610 -1.212 8.176 1.00 0.00 H new ATOM 0 H2'' DG A 1 2.823 0.395 7.512 1.00 0.00 H new ATOM 0 HO5' DG A 1 6.251 -3.540 8.312 1.00 0.00 H new ATOM 0 H1' DG A 1 4.513 -0.261 6.043 1.00 0.00 H new ATOM 0 H8 DG A 1 2.247 -3.189 7.168 1.00 0.00 H new ATOM 0 H1 DG A 1 3.739 -2.959 0.895 1.00 0.00 H new ATOM 0 H21 DG A 1 5.622 -0.201 1.826 1.00 0.00 H new ATOM 0 H22 DG A 1 5.085 -1.275 0.530 1.00 0.00 H new ATOM 32 P DC A 2 4.411 2.452 8.926 1.00 0.00 P ATOM 33 OP1 DC A 2 5.476 3.424 9.252 1.00 0.00 O ATOM 34 OP2 DC A 2 3.271 2.258 9.847 1.00 0.00 O ATOM 35 O5' DC A 2 3.843 2.780 7.456 1.00 0.00 O ATOM 36 C5' DC A 2 4.725 3.086 6.390 1.00 0.00 C ATOM 37 C4' DC A 2 3.964 3.270 5.073 1.00 0.00 C ATOM 38 O4' DC A 2 3.407 2.039 4.631 1.00 0.00 O ATOM 39 C3' DC A 2 2.820 4.290 5.162 1.00 0.00 C ATOM 40 O3' DC A 2 3.045 5.250 4.138 1.00 0.00 O ATOM 41 C2' DC A 2 1.593 3.419 4.897 1.00 0.00 C ATOM 42 C1' DC A 2 2.175 2.325 3.998 1.00 0.00 C ATOM 43 N1 DC A 2 1.403 1.059 3.855 1.00 0.00 N ATOM 44 C2 DC A 2 1.435 0.395 2.624 1.00 0.00 C ATOM 45 O2 DC A 2 1.990 0.876 1.636 1.00 0.00 O ATOM 46 N3 DC A 2 0.856 -0.827 2.498 1.00 0.00 N ATOM 47 C4 DC A 2 0.304 -1.399 3.554 1.00 0.00 C ATOM 48 N4 DC A 2 -0.227 -2.580 3.355 1.00 0.00 N ATOM 49 C5 DC A 2 0.276 -0.789 4.843 1.00 0.00 C ATOM 50 C6 DC A 2 0.813 0.454 4.941 1.00 0.00 C ATOM 0 H5' DC A 2 5.458 2.286 6.280 1.00 0.00 H new ATOM 0 H5'' DC A 2 5.278 3.996 6.623 1.00 0.00 H new ATOM 0 H4' DC A 2 4.707 3.643 4.369 1.00 0.00 H new ATOM 0 H3' DC A 2 2.721 4.840 6.098 1.00 0.00 H new ATOM 0 H2' DC A 2 1.174 3.012 5.817 1.00 0.00 H new ATOM 0 H2'' DC A 2 0.796 3.974 4.402 1.00 0.00 H new ATOM 0 H1' DC A 2 2.205 2.694 2.973 1.00 0.00 H new ATOM 0 H41 DC A 2 -0.670 -3.077 4.128 1.00 0.00 H new ATOM 0 H42 DC A 2 -0.198 -3.002 2.427 1.00 0.00 H new ATOM 0 H5 DC A 2 -0.151 -1.291 5.699 1.00 0.00 H new ATOM 0 H6 DC A 2 0.777 0.976 5.886 1.00 0.00 H new ATOM 62 P DG A 3 2.064 6.503 3.869 1.00 0.00 P ATOM 63 OP1 DG A 3 2.836 7.550 3.167 1.00 0.00 O ATOM 64 OP2 DG A 3 1.346 6.818 5.124 1.00 0.00 O ATOM 65 O5' DG A 3 1.017 5.864 2.830 1.00 0.00 O ATOM 66 C5' DG A 3 1.431 5.426 1.547 1.00 0.00 C ATOM 67 C4' DG A 3 0.301 4.710 0.797 1.00 0.00 C ATOM 68 O4' DG A 3 -0.093 3.538 1.507 1.00 0.00 O ATOM 69 C3' DG A 3 -0.954 5.571 0.603 1.00 0.00 C ATOM 70 O3' DG A 3 -1.449 5.263 -0.695 1.00 0.00 O ATOM 71 C2' DG A 3 -1.846 5.069 1.733 1.00 0.00 C ATOM 72 C1' DG A 3 -1.500 3.586 1.705 1.00 0.00 C ATOM 73 N9 DG A 3 -1.891 2.803 2.900 1.00 0.00 N ATOM 74 C8 DG A 3 -2.038 3.206 4.205 1.00 0.00 C ATOM 75 N7 DG A 3 -2.319 2.238 5.035 1.00 0.00 N ATOM 76 C5 DG A 3 -2.468 1.120 4.204 1.00 0.00 C ATOM 77 C6 DG A 3 -2.860 -0.238 4.478 1.00 0.00 C ATOM 78 O6 DG A 3 -3.095 -0.785 5.550 1.00 0.00 O ATOM 79 N1 DG A 3 -2.993 -1.015 3.339 1.00 0.00 N ATOM 80 C2 DG A 3 -2.766 -0.559 2.075 1.00 0.00 C ATOM 81 N2 DG A 3 -2.874 -1.410 1.083 1.00 0.00 N ATOM 82 N3 DG A 3 -2.378 0.681 1.789 1.00 0.00 N ATOM 83 C4 DG A 3 -2.252 1.478 2.890 1.00 0.00 C ATOM 0 H5' DG A 3 2.282 4.753 1.650 1.00 0.00 H new ATOM 0 H5'' DG A 3 1.770 6.282 0.963 1.00 0.00 H new ATOM 0 H4' DG A 3 0.709 4.475 -0.186 1.00 0.00 H new ATOM 0 H3' DG A 3 -0.842 6.654 0.647 1.00 0.00 H new ATOM 0 H2' DG A 3 -1.608 5.534 2.690 1.00 0.00 H new ATOM 0 H2'' DG A 3 -2.903 5.254 1.543 1.00 0.00 H new ATOM 0 H1' DG A 3 -2.077 3.110 0.912 1.00 0.00 H new ATOM 0 H8 DG A 3 -1.930 4.234 4.517 1.00 0.00 H new ATOM 0 H1 DG A 3 -3.278 -1.988 3.453 1.00 0.00 H new ATOM 0 H21 DG A 3 -2.710 -1.100 0.125 1.00 0.00 H new ATOM 0 H22 DG A 3 -3.122 -2.382 1.269 1.00 0.00 H new ATOM 95 P DA A 4 -2.788 5.903 -1.332 1.00 0.00 P ATOM 96 OP1 DA A 4 -2.483 6.345 -2.708 1.00 0.00 O ATOM 97 OP2 DA A 4 -3.382 6.848 -0.361 1.00 0.00 O ATOM 98 O5' DA A 4 -3.735 4.602 -1.410 1.00 0.00 O ATOM 99 C5' DA A 4 -3.426 3.524 -2.286 1.00 0.00 C ATOM 100 C4' DA A 4 -4.436 2.372 -2.169 1.00 0.00 C ATOM 101 O4' DA A 4 -4.436 1.933 -0.821 1.00 0.00 O ATOM 102 C3' DA A 4 -5.860 2.806 -2.535 1.00 0.00 C ATOM 103 O3' DA A 4 -6.507 1.704 -3.150 1.00 0.00 O ATOM 104 C2' DA A 4 -6.490 3.003 -1.165 1.00 0.00 C ATOM 105 C1' DA A 4 -5.772 1.920 -0.362 1.00 0.00 C ATOM 106 N9 DA A 4 -5.747 2.207 1.080 1.00 0.00 N ATOM 107 C8 DA A 4 -5.213 3.305 1.697 1.00 0.00 C ATOM 108 N7 DA A 4 -5.160 3.220 3.000 1.00 0.00 N ATOM 109 C5 DA A 4 -5.719 1.963 3.254 1.00 0.00 C ATOM 110 C6 DA A 4 -5.914 1.182 4.415 1.00 0.00 C ATOM 111 N6 DA A 4 -5.482 1.500 5.619 1.00 0.00 N ATOM 112 N1 DA A 4 -6.479 -0.026 4.341 1.00 0.00 N ATOM 113 C2 DA A 4 -6.830 -0.475 3.143 1.00 0.00 C ATOM 114 N3 DA A 4 -6.674 0.118 1.965 1.00 0.00 N ATOM 115 C4 DA A 4 -6.100 1.348 2.090 1.00 0.00 C ATOM 0 H5' DA A 4 -2.426 3.152 -2.063 1.00 0.00 H new ATOM 0 H5'' DA A 4 -3.409 3.887 -3.314 1.00 0.00 H new ATOM 0 H4' DA A 4 -4.140 1.584 -2.862 1.00 0.00 H new ATOM 0 H3' DA A 4 -5.914 3.673 -3.193 1.00 0.00 H new ATOM 0 H2' DA A 4 -6.309 4.001 -0.767 1.00 0.00 H new ATOM 0 H2'' DA A 4 -7.570 2.857 -1.182 1.00 0.00 H new ATOM 0 H1' DA A 4 -6.285 0.968 -0.497 1.00 0.00 H new ATOM 0 H8 DA A 4 -4.864 4.170 1.153 1.00 0.00 H new ATOM 0 H61 DA A 4 -5.665 0.879 6.407 1.00 0.00 H new ATOM 0 H62 DA A 4 -4.964 2.367 5.763 1.00 0.00 H new ATOM 0 H2 DA A 4 -7.303 -1.446 3.123 1.00 0.00 H new ATOM 127 P DA A 5 -7.649 1.887 -4.270 1.00 0.00 P ATOM 128 OP1 DA A 5 -8.080 3.302 -4.317 1.00 0.00 O ATOM 129 OP2 DA A 5 -8.640 0.797 -4.129 1.00 0.00 O ATOM 130 O5' DA A 5 -6.689 1.571 -5.521 1.00 0.00 O ATOM 131 C5' DA A 5 -6.330 0.232 -5.818 1.00 0.00 C ATOM 132 C4' DA A 5 -4.942 0.163 -6.463 1.00 0.00 C ATOM 133 O4' DA A 5 -3.988 0.512 -5.465 1.00 0.00 O ATOM 134 C3' DA A 5 -4.594 -1.267 -6.911 1.00 0.00 C ATOM 135 O3' DA A 5 -3.815 -1.186 -8.093 1.00 0.00 O ATOM 136 C2' DA A 5 -3.821 -1.791 -5.698 1.00 0.00 C ATOM 137 C1' DA A 5 -3.050 -0.534 -5.312 1.00 0.00 C ATOM 138 N9 DA A 5 -2.526 -0.473 -3.926 1.00 0.00 N ATOM 139 C8 DA A 5 -2.952 -1.124 -2.792 1.00 0.00 C ATOM 140 N7 DA A 5 -2.396 -0.703 -1.687 1.00 0.00 N ATOM 141 C5 DA A 5 -1.506 0.279 -2.135 1.00 0.00 C ATOM 142 C6 DA A 5 -0.592 1.154 -1.505 1.00 0.00 C ATOM 143 N6 DA A 5 -0.428 1.255 -0.202 1.00 0.00 N ATOM 144 N1 DA A 5 0.173 1.982 -2.222 1.00 0.00 N ATOM 145 C2 DA A 5 0.027 1.977 -3.541 1.00 0.00 C ATOM 146 N3 DA A 5 -0.802 1.239 -4.270 1.00 0.00 N ATOM 147 C4 DA A 5 -1.547 0.395 -3.500 1.00 0.00 C ATOM 0 H5' DA A 5 -7.069 -0.205 -6.490 1.00 0.00 H new ATOM 0 H5'' DA A 5 -6.340 -0.362 -4.904 1.00 0.00 H new ATOM 0 H4' DA A 5 -4.932 0.828 -7.327 1.00 0.00 H new ATOM 0 H3' DA A 5 -5.431 -1.918 -7.164 1.00 0.00 H new ATOM 0 H2' DA A 5 -4.480 -2.137 -4.902 1.00 0.00 H new ATOM 0 H2'' DA A 5 -3.163 -2.622 -5.951 1.00 0.00 H new ATOM 0 H1' DA A 5 -2.159 -0.487 -5.938 1.00 0.00 H new ATOM 0 H8 DA A 5 -3.685 -1.917 -2.813 1.00 0.00 H new ATOM 0 H61 DA A 5 0.254 1.912 0.177 1.00 0.00 H new ATOM 0 H62 DA A 5 -0.983 0.676 0.428 1.00 0.00 H new ATOM 0 H2 DA A 5 0.661 2.658 -4.090 1.00 0.00 H new ATOM 159 P DG A 6 -3.263 -2.494 -8.861 1.00 0.00 P ATOM 160 OP1 DG A 6 -3.027 -2.139 -10.277 1.00 0.00 O ATOM 161 OP2 DG A 6 -4.127 -3.643 -8.513 1.00 0.00 O ATOM 162 O5' DG A 6 -1.835 -2.682 -8.142 1.00 0.00 O ATOM 163 C5' DG A 6 -0.823 -1.699 -8.283 1.00 0.00 C ATOM 164 C4' DG A 6 0.318 -1.930 -7.288 1.00 0.00 C ATOM 165 O4' DG A 6 -0.166 -1.905 -5.953 1.00 0.00 O ATOM 166 C3' DG A 6 1.066 -3.255 -7.491 1.00 0.00 C ATOM 167 O3' DG A 6 2.356 -2.964 -8.010 1.00 0.00 O ATOM 168 C2' DG A 6 1.086 -3.857 -6.084 1.00 0.00 C ATOM 169 C1' DG A 6 0.724 -2.678 -5.183 1.00 0.00 C ATOM 170 N9 DG A 6 0.115 -3.069 -3.889 1.00 0.00 N ATOM 171 C8 DG A 6 -0.836 -4.021 -3.591 1.00 0.00 C ATOM 172 N7 DG A 6 -1.092 -4.147 -2.318 1.00 0.00 N ATOM 173 C5 DG A 6 -0.265 -3.199 -1.712 1.00 0.00 C ATOM 174 C6 DG A 6 -0.075 -2.847 -0.330 1.00 0.00 C ATOM 175 O6 DG A 6 -0.595 -3.321 0.681 1.00 0.00 O ATOM 176 N1 DG A 6 0.842 -1.829 -0.157 1.00 0.00 N ATOM 177 C2 DG A 6 1.543 -1.248 -1.167 1.00 0.00 C ATOM 178 N2 DG A 6 2.352 -0.265 -0.848 1.00 0.00 N ATOM 179 N3 DG A 6 1.415 -1.566 -2.456 1.00 0.00 N ATOM 180 C4 DG A 6 0.480 -2.543 -2.669 1.00 0.00 C ATOM 0 H5' DG A 6 -1.250 -0.709 -8.126 1.00 0.00 H new ATOM 0 H5'' DG A 6 -0.432 -1.720 -9.300 1.00 0.00 H new ATOM 0 H4' DG A 6 1.019 -1.116 -7.473 1.00 0.00 H new ATOM 0 H3' DG A 6 0.618 -3.952 -8.200 1.00 0.00 H new ATOM 0 H2' DG A 6 0.368 -4.671 -5.986 1.00 0.00 H new ATOM 0 H2'' DG A 6 2.066 -4.265 -5.836 1.00 0.00 H new ATOM 0 H1' DG A 6 1.622 -2.135 -4.889 1.00 0.00 H new ATOM 0 H8 DG A 6 -1.328 -4.613 -4.348 1.00 0.00 H new ATOM 0 H1 DG A 6 1.004 -1.490 0.791 1.00 0.00 H new ATOM 0 H21 DG A 6 2.898 0.201 -1.572 1.00 0.00 H new ATOM 0 H22 DG A 6 2.434 0.033 0.124 1.00 0.00 H new ATOM 192 P DC A 7 3.450 -4.104 -8.354 1.00 0.00 P ATOM 193 OP1 DC A 7 4.054 -3.806 -9.671 1.00 0.00 O ATOM 194 OP2 DC A 7 2.881 -5.439 -8.071 1.00 0.00 O ATOM 195 O5' DC A 7 4.542 -3.779 -7.221 1.00 0.00 O ATOM 196 C5' DC A 7 5.337 -2.606 -7.311 1.00 0.00 C ATOM 197 C4' DC A 7 6.083 -2.354 -5.999 1.00 0.00 C ATOM 198 O4' DC A 7 5.145 -2.094 -4.973 1.00 0.00 O ATOM 199 C3' DC A 7 6.911 -3.549 -5.525 1.00 0.00 C ATOM 200 O3' DC A 7 8.231 -3.538 -6.037 1.00 0.00 O ATOM 201 C2' DC A 7 6.900 -3.391 -4.016 1.00 0.00 C ATOM 202 C1' DC A 7 5.703 -2.472 -3.731 1.00 0.00 C ATOM 203 N1 DC A 7 4.656 -3.178 -2.946 1.00 0.00 N ATOM 204 C2 DC A 7 4.549 -2.915 -1.577 1.00 0.00 C ATOM 205 O2 DC A 7 5.226 -2.044 -1.034 1.00 0.00 O ATOM 206 N3 DC A 7 3.695 -3.640 -0.813 1.00 0.00 N ATOM 207 C4 DC A 7 2.949 -4.570 -1.385 1.00 0.00 C ATOM 208 N4 DC A 7 2.127 -5.217 -0.596 1.00 0.00 N ATOM 209 C5 DC A 7 3.006 -4.869 -2.776 1.00 0.00 C ATOM 210 C6 DC A 7 3.878 -4.154 -3.529 1.00 0.00 C ATOM 0 H5' DC A 7 4.705 -1.750 -7.545 1.00 0.00 H new ATOM 0 H5'' DC A 7 6.052 -2.707 -8.128 1.00 0.00 H new ATOM 0 H4' DC A 7 6.752 -1.516 -6.195 1.00 0.00 H new ATOM 0 H3' DC A 7 6.503 -4.500 -5.869 1.00 0.00 H new ATOM 0 H2' DC A 7 6.788 -4.354 -3.517 1.00 0.00 H new ATOM 0 H2'' DC A 7 7.831 -2.952 -3.657 1.00 0.00 H new ATOM 0 HO3' DC A 7 8.718 -4.320 -5.703 1.00 0.00 H new ATOM 0 H1' DC A 7 6.045 -1.611 -3.157 1.00 0.00 H new ATOM 0 H41 DC A 7 1.524 -5.947 -0.976 1.00 0.00 H new ATOM 0 H42 DC A 7 2.090 -4.991 0.398 1.00 0.00 H new ATOM 0 H5 DC A 7 2.381 -5.633 -3.213 1.00 0.00 H new ATOM 0 H6 DC A 7 3.963 -4.350 -4.588 1.00 0.00 H new TER 223 DC A 7