USER MOD reduce.3.24.130724 H: found=0, std=0, add=47, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 47 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 DT C7 :methyl 150:sc= 0 (180deg=0) USER MOD Single : A 1 DT O5' : rot 180:sc= -0.25 USER MOD Single : A 4 DG O3' : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 O5' DT A 1 3.163 9.123 4.628 1.00 0.00 O ATOM 2 C5' DT A 1 2.591 9.944 3.606 1.00 0.00 C ATOM 3 C4' DT A 1 3.182 9.627 2.234 1.00 0.00 C ATOM 4 O4' DT A 1 4.504 10.162 2.153 1.00 0.00 O ATOM 5 C3' DT A 1 3.261 8.114 2.082 1.00 0.00 C ATOM 6 O3' DT A 1 2.435 7.725 0.981 1.00 0.00 O ATOM 7 C2' DT A 1 4.740 7.808 1.728 1.00 0.00 C ATOM 8 C1' DT A 1 5.401 9.225 1.555 1.00 0.00 C ATOM 9 N1 DT A 1 6.668 9.266 2.255 1.00 0.00 N ATOM 10 C2 DT A 1 7.851 9.253 1.545 1.00 0.00 C ATOM 11 O2 DT A 1 7.884 9.189 0.319 1.00 0.00 O ATOM 12 N3 DT A 1 9.002 9.317 2.313 1.00 0.00 N ATOM 13 C4 DT A 1 9.049 9.391 3.698 1.00 0.00 C ATOM 14 O4 DT A 1 10.124 9.445 4.289 1.00 0.00 O ATOM 15 C5 DT A 1 7.744 9.396 4.324 1.00 0.00 C ATOM 16 C7 DT A 1 7.634 9.492 5.843 1.00 0.00 C ATOM 17 C6 DT A 1 6.626 9.332 3.576 1.00 0.00 C ATOM 0 H5' DT A 1 2.763 10.994 3.843 1.00 0.00 H new ATOM 0 H5'' DT A 1 1.511 9.796 3.581 1.00 0.00 H new ATOM 0 H4' DT A 1 2.559 10.061 1.452 1.00 0.00 H new ATOM 0 H3' DT A 1 2.937 7.589 2.981 1.00 0.00 H new ATOM 0 H2' DT A 1 5.227 7.236 2.517 1.00 0.00 H new ATOM 0 H2'' DT A 1 4.816 7.219 0.814 1.00 0.00 H new ATOM 0 HO5' DT A 1 2.764 9.353 5.493 1.00 0.00 H new ATOM 0 H1' DT A 1 5.581 9.450 0.504 1.00 0.00 H new ATOM 0 H3 DT A 1 9.893 9.309 1.817 1.00 0.00 H new ATOM 0 H71 DT A 1 6.707 9.999 6.109 1.00 0.00 H new ATOM 0 H72 DT A 1 7.636 8.490 6.272 1.00 0.00 H new ATOM 0 H73 DT A 1 8.481 10.056 6.234 1.00 0.00 H new ATOM 0 H6 DT A 1 5.665 9.335 4.070 1.00 0.00 H new ATOM 31 P DA A 2 2.712 8.310 -0.491 1.00 0.00 P ATOM 32 OP1 DA A 2 3.374 9.626 -0.351 1.00 0.00 O ATOM 33 OP2 DA A 2 1.466 8.191 -1.281 1.00 0.00 O ATOM 34 O5' DA A 2 3.785 7.267 -1.082 1.00 0.00 O ATOM 35 C5' DA A 2 3.596 5.860 -0.908 1.00 0.00 C ATOM 36 C4' DA A 2 4.925 5.140 -0.659 1.00 0.00 C ATOM 37 O4' DA A 2 5.390 5.424 0.655 1.00 0.00 O ATOM 38 C3' DA A 2 4.714 3.676 -0.788 1.00 0.00 C ATOM 39 O3' DA A 2 5.553 3.163 -1.804 1.00 0.00 O ATOM 40 C2' DA A 2 5.096 3.042 0.533 1.00 0.00 C ATOM 41 C1' DA A 2 5.511 4.223 1.422 1.00 0.00 C ATOM 42 N9 DA A 2 4.659 4.269 2.580 1.00 0.00 N ATOM 43 C8 DA A 2 3.332 4.206 2.592 1.00 0.00 C ATOM 44 N7 DA A 2 2.792 4.242 3.781 1.00 0.00 N ATOM 45 C5 DA A 2 3.905 4.335 4.620 1.00 0.00 C ATOM 46 C6 DA A 2 4.056 4.410 6.014 1.00 0.00 C ATOM 47 N6 DA A 2 3.029 4.406 6.863 1.00 0.00 N ATOM 48 N1 DA A 2 5.314 4.488 6.489 1.00 0.00 N ATOM 49 C2 DA A 2 6.331 4.492 5.631 1.00 0.00 C ATOM 50 N3 DA A 2 6.312 4.429 4.318 1.00 0.00 N ATOM 51 C4 DA A 2 5.049 4.351 3.878 1.00 0.00 C ATOM 0 H5' DA A 2 3.117 5.444 -1.794 1.00 0.00 H new ATOM 0 H5'' DA A 2 2.923 5.684 -0.069 1.00 0.00 H new ATOM 0 H4' DA A 2 5.662 5.481 -1.386 1.00 0.00 H new ATOM 0 H3' DA A 2 3.676 3.461 -1.041 1.00 0.00 H new ATOM 0 H2' DA A 2 4.259 2.494 0.967 1.00 0.00 H new ATOM 0 H2'' DA A 2 5.913 2.331 0.410 1.00 0.00 H new ATOM 0 H1' DA A 2 6.541 4.111 1.760 1.00 0.00 H new ATOM 0 H8 DA A 2 2.745 4.131 1.689 1.00 0.00 H new ATOM 0 H61 DA A 2 3.197 4.463 7.867 1.00 0.00 H new ATOM 0 H62 DA A 2 2.074 4.346 6.508 1.00 0.00 H new ATOM 0 H2 DA A 2 7.312 4.556 6.077 1.00 0.00 H new ATOM 63 P DC A 3 5.593 3.744 -3.304 1.00 0.00 P ATOM 64 OP1 DC A 3 5.561 5.223 -3.251 1.00 0.00 O ATOM 65 OP2 DC A 3 4.631 2.991 -4.139 1.00 0.00 O ATOM 66 O5' DC A 3 7.072 3.267 -3.655 1.00 0.00 O ATOM 67 C5' DC A 3 7.943 3.151 -2.538 1.00 0.00 C ATOM 68 C4' DC A 3 7.959 1.749 -1.920 1.00 0.00 C ATOM 69 O4' DC A 3 6.937 1.644 -0.934 1.00 0.00 O ATOM 70 C3' DC A 3 7.677 0.728 -2.991 1.00 0.00 C ATOM 71 O3' DC A 3 8.906 0.136 -3.413 1.00 0.00 O ATOM 72 C2' DC A 3 6.814 -0.336 -2.273 1.00 0.00 C ATOM 73 C1' DC A 3 6.353 0.338 -0.952 1.00 0.00 C ATOM 74 N1 DC A 3 4.898 0.459 -0.941 1.00 0.00 N ATOM 75 C2 DC A 3 4.173 -0.059 0.117 1.00 0.00 C ATOM 76 O2 DC A 3 4.739 -0.671 1.020 1.00 0.00 O ATOM 77 N3 DC A 3 2.820 0.136 0.113 1.00 0.00 N ATOM 78 C4 DC A 3 2.233 0.813 -0.891 1.00 0.00 C ATOM 79 N4 DC A 3 0.914 0.999 -0.878 1.00 0.00 N ATOM 80 C5 DC A 3 3.017 1.335 -1.970 1.00 0.00 C ATOM 81 C6 DC A 3 4.311 1.124 -1.941 1.00 0.00 C ATOM 0 H5' DC A 3 7.643 3.872 -1.777 1.00 0.00 H new ATOM 0 H5'' DC A 3 8.954 3.415 -2.847 1.00 0.00 H new ATOM 0 H4' DC A 3 8.936 1.575 -1.470 1.00 0.00 H new ATOM 0 H3' DC A 3 7.188 1.152 -3.868 1.00 0.00 H new ATOM 0 H2' DC A 3 5.960 -0.629 -2.884 1.00 0.00 H new ATOM 0 H2'' DC A 3 7.389 -1.240 -2.074 1.00 0.00 H new ATOM 0 H1' DC A 3 6.657 -0.248 -0.085 1.00 0.00 H new ATOM 0 H41 DC A 3 0.464 1.511 -1.636 1.00 0.00 H new ATOM 0 H42 DC A 3 0.354 0.629 -0.110 1.00 0.00 H new ATOM 0 H5 DC A 3 2.558 1.883 -2.780 1.00 0.00 H new ATOM 0 H6 DC A 3 4.921 1.499 -2.750 1.00 0.00 H new ATOM 93 P DG A 4 9.904 0.939 -4.390 1.00 0.00 P ATOM 94 OP1 DG A 4 9.707 2.390 -4.175 1.00 0.00 O ATOM 95 OP2 DG A 4 9.782 0.368 -5.751 1.00 0.00 O ATOM 96 O5' DG A 4 11.336 0.530 -3.797 1.00 0.00 O ATOM 97 C5' DG A 4 11.417 -0.082 -2.511 1.00 0.00 C ATOM 98 C4' DG A 4 11.569 -1.599 -2.615 1.00 0.00 C ATOM 99 O4' DG A 4 10.318 -2.206 -2.891 1.00 0.00 O ATOM 100 C3' DG A 4 12.513 -1.927 -3.751 1.00 0.00 C ATOM 101 O3' DG A 4 13.805 -2.287 -3.247 1.00 0.00 O ATOM 102 C2' DG A 4 11.858 -3.121 -4.468 1.00 0.00 C ATOM 103 C1' DG A 4 10.507 -3.329 -3.750 1.00 0.00 C ATOM 104 N9 DG A 4 9.454 -3.352 -4.721 1.00 0.00 N ATOM 105 C8 DG A 4 9.083 -2.307 -5.417 1.00 0.00 C ATOM 106 N7 DG A 4 8.107 -2.512 -6.256 1.00 0.00 N ATOM 107 C5 DG A 4 7.818 -3.866 -6.068 1.00 0.00 C ATOM 108 C6 DG A 4 6.849 -4.699 -6.691 1.00 0.00 C ATOM 109 O6 DG A 4 6.030 -4.393 -7.555 1.00 0.00 O ATOM 110 N1 DG A 4 6.905 -5.996 -6.201 1.00 0.00 N ATOM 111 C2 DG A 4 7.783 -6.438 -5.234 1.00 0.00 C ATOM 112 N2 DG A 4 7.681 -7.723 -4.895 1.00 0.00 N ATOM 113 N3 DG A 4 8.697 -5.663 -4.645 1.00 0.00 N ATOM 114 C4 DG A 4 8.655 -4.393 -5.113 1.00 0.00 C ATOM 0 H5' DG A 4 10.521 0.155 -1.938 1.00 0.00 H new ATOM 0 H5'' DG A 4 12.264 0.332 -1.964 1.00 0.00 H new ATOM 0 H4' DG A 4 11.956 -1.974 -1.668 1.00 0.00 H new ATOM 0 H3' DG A 4 12.668 -1.079 -4.418 1.00 0.00 H new ATOM 0 H2' DG A 4 11.713 -2.913 -5.528 1.00 0.00 H new ATOM 0 H2'' DG A 4 12.482 -4.012 -4.400 1.00 0.00 H new ATOM 0 HO3' DG A 4 14.401 -2.497 -3.996 1.00 0.00 H new ATOM 0 H1' DG A 4 10.499 -4.265 -3.191 1.00 0.00 H new ATOM 0 H8 DG A 4 9.553 -1.341 -5.304 1.00 0.00 H new ATOM 0 H1 DG A 4 6.247 -6.674 -6.585 1.00 0.00 H new ATOM 0 H21 DG A 4 8.301 -8.114 -4.186 1.00 0.00 H new ATOM 0 H22 DG A 4 6.983 -8.315 -5.345 1.00 0.00 H new TER 127 DG A 4