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 32:sc= 0.0541 USER MOD Single : A 4 DG O3' : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 O5' DT A 1 0.048 7.291 -1.608 1.00 0.00 O ATOM 2 C5' DT A 1 1.316 7.695 -2.130 1.00 0.00 C ATOM 3 C4' DT A 1 2.475 7.206 -1.225 1.00 0.00 C ATOM 4 O4' DT A 1 2.159 7.427 0.154 1.00 0.00 O ATOM 5 C3' DT A 1 2.619 5.698 -1.419 1.00 0.00 C ATOM 6 O3' DT A 1 3.853 5.431 -2.095 1.00 0.00 O ATOM 7 C2' DT A 1 2.696 5.111 0.014 1.00 0.00 C ATOM 8 C1' DT A 1 2.763 6.394 0.936 1.00 0.00 C ATOM 9 N1 DT A 1 2.012 6.173 2.160 1.00 0.00 N ATOM 10 C2 DT A 1 2.686 5.900 3.333 1.00 0.00 C ATOM 11 O2 DT A 1 3.912 5.841 3.390 1.00 0.00 O ATOM 12 N3 DT A 1 1.887 5.694 4.444 1.00 0.00 N ATOM 13 C4 DT A 1 0.501 5.741 4.464 1.00 0.00 C ATOM 14 O4 DT A 1 -0.121 5.543 5.506 1.00 0.00 O ATOM 15 C5 DT A 1 -0.090 6.037 3.177 1.00 0.00 C ATOM 16 C7 DT A 1 -1.610 6.111 3.046 1.00 0.00 C ATOM 17 C6 DT A 1 0.691 6.239 2.095 1.00 0.00 C ATOM 0 H5' DT A 1 1.349 8.781 -2.213 1.00 0.00 H new ATOM 0 H5'' DT A 1 1.443 7.295 -3.136 1.00 0.00 H new ATOM 0 H4' DT A 1 3.385 7.745 -1.487 1.00 0.00 H new ATOM 0 H3' DT A 1 1.800 5.274 -2.000 1.00 0.00 H new ATOM 0 H2' DT A 1 1.825 4.497 0.243 1.00 0.00 H new ATOM 0 H2'' DT A 1 3.575 4.479 0.142 1.00 0.00 H new ATOM 0 HO5' DT A 1 0.090 7.267 -0.629 1.00 0.00 H new ATOM 0 H1' DT A 1 3.781 6.644 1.234 1.00 0.00 H new ATOM 0 H3 DT A 1 2.359 5.490 5.325 1.00 0.00 H new ATOM 0 H71 DT A 1 -1.873 6.815 2.257 1.00 0.00 H new ATOM 0 H72 DT A 1 -2.002 5.125 2.798 1.00 0.00 H new ATOM 0 H73 DT A 1 -2.041 6.446 3.990 1.00 0.00 H new ATOM 0 H6 DT A 1 0.224 6.461 1.147 1.00 0.00 H new ATOM 31 P DA A 2 3.951 4.244 -3.180 1.00 0.00 P ATOM 32 OP1 DA A 2 4.809 4.705 -4.293 1.00 0.00 O ATOM 33 OP2 DA A 2 2.581 3.757 -3.457 1.00 0.00 O ATOM 34 O5' DA A 2 4.741 3.094 -2.376 1.00 0.00 O ATOM 35 C5' DA A 2 5.784 3.438 -1.461 1.00 0.00 C ATOM 36 C4' DA A 2 5.851 2.459 -0.287 1.00 0.00 C ATOM 37 O4' DA A 2 4.624 2.498 0.423 1.00 0.00 O ATOM 38 C3' DA A 2 6.055 1.064 -0.820 1.00 0.00 C ATOM 39 O3' DA A 2 7.237 0.511 -0.286 1.00 0.00 O ATOM 40 C2' DA A 2 4.835 0.266 -0.382 1.00 0.00 C ATOM 41 C1' DA A 2 4.082 1.189 0.555 1.00 0.00 C ATOM 42 N9 DA A 2 2.667 1.195 0.236 1.00 0.00 N ATOM 43 C8 DA A 2 2.141 1.227 -0.990 1.00 0.00 C ATOM 44 N7 DA A 2 0.838 1.239 -1.029 1.00 0.00 N ATOM 45 C5 DA A 2 0.483 1.212 0.319 1.00 0.00 C ATOM 46 C6 DA A 2 -0.755 1.209 0.979 1.00 0.00 C ATOM 47 N6 DA A 2 -1.924 1.232 0.339 1.00 0.00 N ATOM 48 N1 DA A 2 -0.736 1.181 2.323 1.00 0.00 N ATOM 49 C2 DA A 2 0.432 1.158 2.955 1.00 0.00 C ATOM 50 N3 DA A 2 1.656 1.156 2.450 1.00 0.00 N ATOM 51 C4 DA A 2 1.603 1.185 1.103 1.00 0.00 C ATOM 0 H5' DA A 2 5.620 4.448 -1.084 1.00 0.00 H new ATOM 0 H5'' DA A 2 6.740 3.445 -1.984 1.00 0.00 H new ATOM 0 H4' DA A 2 6.674 2.734 0.373 1.00 0.00 H new ATOM 0 H3' DA A 2 6.160 1.054 -1.905 1.00 0.00 H new ATOM 0 H2' DA A 2 4.220 -0.017 -1.236 1.00 0.00 H new ATOM 0 H2'' DA A 2 5.126 -0.656 0.121 1.00 0.00 H new ATOM 0 H1' DA A 2 4.190 0.841 1.582 1.00 0.00 H new ATOM 0 H8 DA A 2 2.749 1.242 -1.883 1.00 0.00 H new ATOM 0 H61 DA A 2 -2.796 1.229 0.869 1.00 0.00 H new ATOM 0 H62 DA A 2 -1.947 1.253 -0.681 1.00 0.00 H new ATOM 0 H2 DA A 2 0.375 1.138 4.033 1.00 0.00 H new ATOM 63 P DC A 3 8.662 1.021 -0.836 1.00 0.00 P ATOM 64 OP1 DC A 3 8.514 2.413 -1.316 1.00 0.00 O ATOM 65 OP2 DC A 3 9.232 -0.021 -1.719 1.00 0.00 O ATOM 66 O5' DC A 3 9.479 1.037 0.530 1.00 0.00 O ATOM 67 C5' DC A 3 8.733 0.760 1.703 1.00 0.00 C ATOM 68 C4' DC A 3 8.570 -0.740 1.917 1.00 0.00 C ATOM 69 O4' DC A 3 7.289 -1.178 1.494 1.00 0.00 O ATOM 70 C3' DC A 3 9.569 -1.460 1.086 1.00 0.00 C ATOM 71 O3' DC A 3 10.766 -1.698 1.835 1.00 0.00 O ATOM 72 C2' DC A 3 8.888 -2.779 0.792 1.00 0.00 C ATOM 73 C1' DC A 3 7.400 -2.555 1.151 1.00 0.00 C ATOM 74 N1 DC A 3 6.527 -2.887 0.023 1.00 0.00 N ATOM 75 C2 DC A 3 5.457 -3.739 0.237 1.00 0.00 C ATOM 76 O2 DC A 3 5.253 -4.204 1.356 1.00 0.00 O ATOM 77 N3 DC A 3 4.653 -4.034 -0.822 1.00 0.00 N ATOM 78 C4 DC A 3 4.896 -3.513 -2.035 1.00 0.00 C ATOM 79 N4 DC A 3 4.092 -3.821 -3.052 1.00 0.00 N ATOM 80 C5 DC A 3 6.005 -2.634 -2.247 1.00 0.00 C ATOM 81 C6 DC A 3 6.788 -2.357 -1.179 1.00 0.00 C ATOM 0 H5' DC A 3 7.751 1.228 1.630 1.00 0.00 H new ATOM 0 H5'' DC A 3 9.233 1.200 2.566 1.00 0.00 H new ATOM 0 H4' DC A 3 8.702 -0.943 2.980 1.00 0.00 H new ATOM 0 H3' DC A 3 9.857 -0.904 0.194 1.00 0.00 H new ATOM 0 H2' DC A 3 9.003 -3.057 -0.256 1.00 0.00 H new ATOM 0 H2'' DC A 3 9.319 -3.586 1.385 1.00 0.00 H new ATOM 0 H1' DC A 3 7.089 -3.199 1.974 1.00 0.00 H new ATOM 0 H41 DC A 3 4.268 -3.430 -3.978 1.00 0.00 H new ATOM 0 H42 DC A 3 3.301 -4.447 -2.905 1.00 0.00 H new ATOM 0 H5 DC A 3 6.209 -2.209 -3.219 1.00 0.00 H new ATOM 0 H6 DC A 3 7.636 -1.699 -1.297 1.00 0.00 H new ATOM 93 P DG A 4 11.382 -0.583 2.822 1.00 0.00 P ATOM 94 OP1 DG A 4 10.278 0.067 3.560 1.00 0.00 O ATOM 95 OP2 DG A 4 12.343 0.240 2.052 1.00 0.00 O ATOM 96 O5' DG A 4 12.209 -1.482 3.866 1.00 0.00 O ATOM 97 C5' DG A 4 11.611 -2.648 4.437 1.00 0.00 C ATOM 98 C4' DG A 4 12.336 -3.921 4.001 1.00 0.00 C ATOM 99 O4' DG A 4 12.097 -4.165 2.619 1.00 0.00 O ATOM 100 C3' DG A 4 13.827 -3.724 4.202 1.00 0.00 C ATOM 101 O3' DG A 4 14.295 -4.508 5.305 1.00 0.00 O ATOM 102 C2' DG A 4 14.469 -4.204 2.888 1.00 0.00 C ATOM 103 C1' DG A 4 13.299 -4.585 1.971 1.00 0.00 C ATOM 104 N9 DG A 4 13.432 -3.908 0.707 1.00 0.00 N ATOM 105 C8 DG A 4 13.248 -2.616 0.524 1.00 0.00 C ATOM 106 N7 DG A 4 13.421 -2.196 -0.698 1.00 0.00 N ATOM 107 C5 DG A 4 13.759 -3.365 -1.383 1.00 0.00 C ATOM 108 C6 DG A 4 14.070 -3.572 -2.755 1.00 0.00 C ATOM 109 O6 DG A 4 14.108 -2.739 -3.658 1.00 0.00 O ATOM 110 N1 DG A 4 14.352 -4.906 -3.016 1.00 0.00 N ATOM 111 C2 DG A 4 14.336 -5.914 -2.076 1.00 0.00 C ATOM 112 N2 DG A 4 14.638 -7.134 -2.522 1.00 0.00 N ATOM 113 N3 DG A 4 14.045 -5.729 -0.786 1.00 0.00 N ATOM 114 C4 DG A 4 13.767 -4.431 -0.515 1.00 0.00 C ATOM 0 H5' DG A 4 10.564 -2.704 4.139 1.00 0.00 H new ATOM 0 H5'' DG A 4 11.629 -2.572 5.524 1.00 0.00 H new ATOM 0 H4' DG A 4 11.974 -4.764 4.590 1.00 0.00 H new ATOM 0 H3' DG A 4 14.077 -2.687 4.428 1.00 0.00 H new ATOM 0 H2' DG A 4 15.078 -3.419 2.440 1.00 0.00 H new ATOM 0 H2'' DG A 4 15.125 -5.057 3.061 1.00 0.00 H new ATOM 0 HO3' DG A 4 15.259 -4.370 5.419 1.00 0.00 H new ATOM 0 H1' DG A 4 13.285 -5.659 1.787 1.00 0.00 H new ATOM 0 H8 DG A 4 12.973 -1.952 1.330 1.00 0.00 H new ATOM 0 H1 DG A 4 14.589 -5.159 -3.975 1.00 0.00 H new ATOM 0 H21 DG A 4 14.645 -7.925 -1.878 1.00 0.00 H new ATOM 0 H22 DG A 4 14.862 -7.276 -3.507 1.00 0.00 H new TER 127 DG A 4