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 -22:sc= 0.0244 USER MOD Single : A 4 DG O3' : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 O5' DT A 1 2.756 11.322 4.000 1.00 0.00 O ATOM 2 C5' DT A 1 2.648 9.931 3.681 1.00 0.00 C ATOM 3 C4' DT A 1 3.235 9.623 2.305 1.00 0.00 C ATOM 4 O4' DT A 1 4.567 10.134 2.233 1.00 0.00 O ATOM 5 C3' DT A 1 3.284 8.111 2.132 1.00 0.00 C ATOM 6 O3' DT A 1 2.456 7.755 1.022 1.00 0.00 O ATOM 7 C2' DT A 1 4.759 7.781 1.780 1.00 0.00 C ATOM 8 C1' DT A 1 5.447 9.185 1.626 1.00 0.00 C ATOM 9 N1 DT A 1 6.711 9.188 2.332 1.00 0.00 N ATOM 10 C2 DT A 1 7.897 9.144 1.628 1.00 0.00 C ATOM 11 O2 DT A 1 7.934 9.089 0.401 1.00 0.00 O ATOM 12 N3 DT A 1 9.045 9.167 2.401 1.00 0.00 N ATOM 13 C4 DT A 1 9.088 9.230 3.787 1.00 0.00 C ATOM 14 O4 DT A 1 10.161 9.247 4.383 1.00 0.00 O ATOM 15 C5 DT A 1 7.780 9.272 4.408 1.00 0.00 C ATOM 16 C7 DT A 1 7.666 9.363 5.926 1.00 0.00 C ATOM 17 C6 DT A 1 6.664 9.248 3.653 1.00 0.00 C ATOM 0 H5' DT A 1 1.600 9.632 3.706 1.00 0.00 H new ATOM 0 H5'' DT A 1 3.166 9.342 4.438 1.00 0.00 H new ATOM 0 H4' DT A 1 2.623 10.080 1.528 1.00 0.00 H new ATOM 0 H3' DT A 1 2.945 7.580 3.021 1.00 0.00 H new ATOM 0 H2' DT A 1 5.232 7.190 2.564 1.00 0.00 H new ATOM 0 H2'' DT A 1 4.828 7.202 0.859 1.00 0.00 H new ATOM 0 HO5' DT A 1 3.475 11.724 3.470 1.00 0.00 H new ATOM 0 H1' DT A 1 5.634 9.421 0.578 1.00 0.00 H new ATOM 0 H3 DT A 1 9.938 9.135 1.909 1.00 0.00 H new ATOM 0 H71 DT A 1 6.753 9.897 6.191 1.00 0.00 H new ATOM 0 H72 DT A 1 7.635 8.359 6.349 1.00 0.00 H new ATOM 0 H73 DT A 1 8.528 9.898 6.324 1.00 0.00 H new ATOM 0 H6 DT A 1 5.701 9.279 4.141 1.00 0.00 H new ATOM 31 P DA A 2 2.745 8.365 -0.439 1.00 0.00 P ATOM 32 OP1 DA A 2 3.452 9.655 -0.271 1.00 0.00 O ATOM 33 OP2 DA A 2 1.491 8.307 -1.222 1.00 0.00 O ATOM 34 O5' DA A 2 3.779 7.301 -1.059 1.00 0.00 O ATOM 35 C5' DA A 2 3.565 5.898 -0.880 1.00 0.00 C ATOM 36 C4' DA A 2 4.885 5.149 -0.669 1.00 0.00 C ATOM 37 O4' DA A 2 5.380 5.404 0.640 1.00 0.00 O ATOM 38 C3' DA A 2 4.648 3.692 -0.820 1.00 0.00 C ATOM 39 O3' DA A 2 5.455 3.186 -1.866 1.00 0.00 O ATOM 40 C2' DA A 2 5.050 3.028 0.481 1.00 0.00 C ATOM 41 C1' DA A 2 5.501 4.188 1.382 1.00 0.00 C ATOM 42 N9 DA A 2 4.675 4.226 2.560 1.00 0.00 N ATOM 43 C8 DA A 2 3.348 4.176 2.602 1.00 0.00 C ATOM 44 N7 DA A 2 2.837 4.202 3.805 1.00 0.00 N ATOM 45 C5 DA A 2 3.972 4.274 4.617 1.00 0.00 C ATOM 46 C6 DA A 2 4.159 4.329 6.008 1.00 0.00 C ATOM 47 N6 DA A 2 3.154 4.323 6.882 1.00 0.00 N ATOM 48 N1 DA A 2 5.428 4.390 6.454 1.00 0.00 N ATOM 49 C2 DA A 2 6.424 4.394 5.570 1.00 0.00 C ATOM 50 N3 DA A 2 6.371 4.348 4.259 1.00 0.00 N ATOM 51 C4 DA A 2 5.097 4.288 3.848 1.00 0.00 C ATOM 0 H5' DA A 2 3.052 5.493 -1.752 1.00 0.00 H new ATOM 0 H5'' DA A 2 2.912 5.735 -0.022 1.00 0.00 H new ATOM 0 H4' DA A 2 5.613 5.489 -1.405 1.00 0.00 H new ATOM 0 H3' DA A 2 3.601 3.496 -1.053 1.00 0.00 H new ATOM 0 H2' DA A 2 4.216 2.483 0.923 1.00 0.00 H new ATOM 0 H2'' DA A 2 5.855 2.309 0.327 1.00 0.00 H new ATOM 0 H1' DA A 2 6.537 4.055 1.694 1.00 0.00 H new ATOM 0 H8 DA A 2 2.739 4.118 1.712 1.00 0.00 H new ATOM 0 H61 DA A 2 3.348 4.365 7.883 1.00 0.00 H new ATOM 0 H62 DA A 2 2.190 4.277 6.551 1.00 0.00 H new ATOM 0 H2 DA A 2 7.417 4.442 5.992 1.00 0.00 H new ATOM 63 P DC A 3 5.479 3.806 -3.351 1.00 0.00 P ATOM 64 OP1 DC A 3 5.455 5.283 -3.257 1.00 0.00 O ATOM 65 OP2 DC A 3 4.502 3.081 -4.193 1.00 0.00 O ATOM 66 O5' DC A 3 6.951 3.333 -3.737 1.00 0.00 O ATOM 67 C5' DC A 3 7.839 3.179 -2.638 1.00 0.00 C ATOM 68 C4' DC A 3 7.849 1.761 -2.058 1.00 0.00 C ATOM 69 O4' DC A 3 6.845 1.641 -1.053 1.00 0.00 O ATOM 70 C3' DC A 3 7.531 0.775 -3.150 1.00 0.00 C ATOM 71 O3' DC A 3 8.743 0.189 -3.622 1.00 0.00 O ATOM 72 C2' DC A 3 6.675 -0.302 -2.442 1.00 0.00 C ATOM 73 C1' DC A 3 6.251 0.341 -1.092 1.00 0.00 C ATOM 74 N1 DC A 3 4.797 0.470 -1.046 1.00 0.00 N ATOM 75 C2 DC A 3 4.090 -0.075 0.014 1.00 0.00 C ATOM 76 O2 DC A 3 4.673 -0.713 0.887 1.00 0.00 O ATOM 77 N3 DC A 3 2.741 0.129 0.043 1.00 0.00 N ATOM 78 C4 DC A 3 2.137 0.838 -0.929 1.00 0.00 C ATOM 79 N4 DC A 3 0.818 1.028 -0.884 1.00 0.00 N ATOM 80 C5 DC A 3 2.900 1.386 -2.007 1.00 0.00 C ATOM 81 C6 DC A 3 4.192 1.167 -2.012 1.00 0.00 C ATOM 0 H5' DC A 3 7.560 3.882 -1.854 1.00 0.00 H new ATOM 0 H5'' DC A 3 8.848 3.440 -2.956 1.00 0.00 H new ATOM 0 H4' DC A 3 8.833 1.562 -1.632 1.00 0.00 H new ATOM 0 H3' DC A 3 7.023 1.227 -4.002 1.00 0.00 H new ATOM 0 H2' DC A 3 5.805 -0.571 -3.041 1.00 0.00 H new ATOM 0 H2'' DC A 3 7.246 -1.216 -2.281 1.00 0.00 H new ATOM 0 H1' DC A 3 6.572 -0.268 -0.247 1.00 0.00 H new ATOM 0 H41 DC A 3 0.355 1.564 -1.618 1.00 0.00 H new ATOM 0 H42 DC A 3 0.272 0.637 -0.116 1.00 0.00 H new ATOM 0 H5 DC A 3 2.428 1.961 -2.790 1.00 0.00 H new ATOM 0 H6 DC A 3 4.786 1.562 -2.822 1.00 0.00 H new ATOM 93 P DG A 4 9.713 1.008 -4.613 1.00 0.00 P ATOM 94 OP1 DG A 4 9.504 2.454 -4.386 1.00 0.00 O ATOM 95 OP2 DG A 4 9.570 0.444 -5.975 1.00 0.00 O ATOM 96 O5' DG A 4 11.162 0.613 -4.052 1.00 0.00 O ATOM 97 C5' DG A 4 11.272 -0.059 -2.800 1.00 0.00 C ATOM 98 C4' DG A 4 11.435 -1.568 -2.981 1.00 0.00 C ATOM 99 O4' DG A 4 10.182 -2.177 -3.246 1.00 0.00 O ATOM 100 C3' DG A 4 12.343 -1.829 -4.164 1.00 0.00 C ATOM 101 O3' DG A 4 13.656 -2.194 -3.723 1.00 0.00 O ATOM 102 C2' DG A 4 11.678 -2.999 -4.912 1.00 0.00 C ATOM 103 C1' DG A 4 10.360 -3.263 -4.155 1.00 0.00 C ATOM 104 N9 DG A 4 9.272 -3.270 -5.087 1.00 0.00 N ATOM 105 C8 DG A 4 8.855 -2.205 -5.724 1.00 0.00 C ATOM 106 N7 DG A 4 7.857 -2.396 -6.540 1.00 0.00 N ATOM 107 C5 DG A 4 7.606 -3.764 -6.405 1.00 0.00 C ATOM 108 C6 DG A 4 6.637 -4.593 -7.034 1.00 0.00 C ATOM 109 O6 DG A 4 5.784 -4.268 -7.859 1.00 0.00 O ATOM 110 N1 DG A 4 6.740 -5.909 -6.605 1.00 0.00 N ATOM 111 C2 DG A 4 7.659 -6.372 -5.689 1.00 0.00 C ATOM 112 N2 DG A 4 7.601 -7.673 -5.408 1.00 0.00 N ATOM 113 N3 DG A 4 8.574 -5.601 -5.093 1.00 0.00 N ATOM 114 C4 DG A 4 8.486 -4.313 -5.501 1.00 0.00 C ATOM 0 H5' DG A 4 10.384 0.142 -2.200 1.00 0.00 H new ATOM 0 H5'' DG A 4 12.125 0.336 -2.249 1.00 0.00 H new ATOM 0 H4' DG A 4 11.856 -1.983 -2.065 1.00 0.00 H new ATOM 0 H3' DG A 4 12.463 -0.948 -4.795 1.00 0.00 H new ATOM 0 H2' DG A 4 11.489 -2.744 -5.955 1.00 0.00 H new ATOM 0 H2'' DG A 4 12.317 -3.882 -4.911 1.00 0.00 H new ATOM 0 HO3' DG A 4 14.228 -2.360 -4.501 1.00 0.00 H new ATOM 0 H1' DG A 4 10.391 -4.220 -3.634 1.00 0.00 H new ATOM 0 H8 DG A 4 9.307 -1.234 -5.583 1.00 0.00 H new ATOM 0 H1 DG A 4 6.085 -6.585 -6.998 1.00 0.00 H new ATOM 0 H21 DG A 4 8.254 -8.080 -4.738 1.00 0.00 H new ATOM 0 H22 DG A 4 6.904 -8.262 -5.863 1.00 0.00 H new TER 127 DG A 4