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= -0.437 USER MOD Single : A 4 DG O3' : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 O5' DT A 1 2.311 8.121 1.698 1.00 0.00 O ATOM 2 C5' DT A 1 2.866 9.106 0.823 1.00 0.00 C ATOM 3 C4' DT A 1 4.337 8.800 0.493 1.00 0.00 C ATOM 4 O4' DT A 1 5.189 9.475 1.409 1.00 0.00 O ATOM 5 C3' DT A 1 4.571 7.303 0.649 1.00 0.00 C ATOM 6 O3' DT A 1 4.944 6.770 -0.625 1.00 0.00 O ATOM 7 C2' DT A 1 5.795 7.176 1.621 1.00 0.00 C ATOM 8 C1' DT A 1 6.336 8.672 1.674 1.00 0.00 C ATOM 9 N1 DT A 1 6.840 9.028 2.997 1.00 0.00 N ATOM 10 C2 DT A 1 8.194 9.202 3.204 1.00 0.00 C ATOM 11 O2 DT A 1 9.033 8.925 2.350 1.00 0.00 O ATOM 12 N3 DT A 1 8.543 9.713 4.447 1.00 0.00 N ATOM 13 C4 DT A 1 7.658 10.056 5.464 1.00 0.00 C ATOM 14 O4 DT A 1 8.066 10.509 6.531 1.00 0.00 O ATOM 15 C5 DT A 1 6.271 9.824 5.123 1.00 0.00 C ATOM 16 C7 DT A 1 5.147 10.261 6.060 1.00 0.00 C ATOM 17 C6 DT A 1 5.941 9.317 3.936 1.00 0.00 C ATOM 0 H5' DT A 1 2.793 10.090 1.287 1.00 0.00 H new ATOM 0 H5'' DT A 1 2.285 9.144 -0.099 1.00 0.00 H new ATOM 0 H4' DT A 1 4.552 9.127 -0.524 1.00 0.00 H new ATOM 0 H3' DT A 1 3.690 6.778 1.019 1.00 0.00 H new ATOM 0 H2' DT A 1 5.498 6.815 2.606 1.00 0.00 H new ATOM 0 H2'' DT A 1 6.547 6.484 1.241 1.00 0.00 H new ATOM 0 HO5' DT A 1 1.376 8.344 1.891 1.00 0.00 H new ATOM 0 H1' DT A 1 7.156 8.808 0.969 1.00 0.00 H new ATOM 0 H3 DT A 1 9.537 9.849 4.631 1.00 0.00 H new ATOM 0 H71 DT A 1 4.259 10.502 5.475 1.00 0.00 H new ATOM 0 H72 DT A 1 4.916 9.452 6.753 1.00 0.00 H new ATOM 0 H73 DT A 1 5.462 11.141 6.621 1.00 0.00 H new ATOM 0 H6 DT A 1 4.898 9.132 3.726 1.00 0.00 H new ATOM 31 P DA A 2 4.257 5.425 -1.186 1.00 0.00 P ATOM 32 OP1 DA A 2 3.114 5.812 -2.042 1.00 0.00 O ATOM 33 OP2 DA A 2 4.050 4.502 -0.048 1.00 0.00 O ATOM 34 O5' DA A 2 5.411 4.816 -2.128 1.00 0.00 O ATOM 35 C5' DA A 2 6.742 5.331 -2.057 1.00 0.00 C ATOM 36 C4' DA A 2 7.660 4.411 -1.281 1.00 0.00 C ATOM 37 O4' DA A 2 7.440 4.604 0.098 1.00 0.00 O ATOM 38 C3' DA A 2 7.333 2.973 -1.611 1.00 0.00 C ATOM 39 O3' DA A 2 8.408 2.429 -2.342 1.00 0.00 O ATOM 40 C2' DA A 2 7.161 2.280 -0.260 1.00 0.00 C ATOM 41 C1' DA A 2 7.577 3.363 0.757 1.00 0.00 C ATOM 42 N9 DA A 2 6.707 3.320 1.890 1.00 0.00 N ATOM 43 C8 DA A 2 5.410 3.431 1.801 1.00 0.00 C ATOM 44 N7 DA A 2 4.764 3.379 2.933 1.00 0.00 N ATOM 45 C5 DA A 2 5.796 3.214 3.863 1.00 0.00 C ATOM 46 C6 DA A 2 5.817 3.086 5.260 1.00 0.00 C ATOM 47 N6 DA A 2 4.717 3.109 6.013 1.00 0.00 N ATOM 48 N1 DA A 2 7.019 2.938 5.846 1.00 0.00 N ATOM 49 C2 DA A 2 8.112 2.919 5.089 1.00 0.00 C ATOM 50 N3 DA A 2 8.221 3.030 3.773 1.00 0.00 N ATOM 51 C4 DA A 2 7.002 3.176 3.218 1.00 0.00 C ATOM 0 H5' DA A 2 6.727 6.313 -1.584 1.00 0.00 H new ATOM 0 H5'' DA A 2 7.133 5.469 -3.065 1.00 0.00 H new ATOM 0 H4' DA A 2 8.695 4.630 -1.542 1.00 0.00 H new ATOM 0 H3' DA A 2 6.434 2.857 -2.216 1.00 0.00 H new ATOM 0 H2' DA A 2 6.132 1.956 -0.103 1.00 0.00 H new ATOM 0 H2'' DA A 2 7.790 1.393 -0.181 1.00 0.00 H new ATOM 0 H1' DA A 2 8.598 3.209 1.106 1.00 0.00 H new ATOM 0 H8 DA A 2 4.906 3.557 0.854 1.00 0.00 H new ATOM 0 H61 DA A 2 4.790 3.011 7.026 1.00 0.00 H new ATOM 0 H62 DA A 2 3.802 3.224 5.576 1.00 0.00 H new ATOM 0 H2 DA A 2 9.043 2.796 5.622 1.00 0.00 H new ATOM 63 P DC A 3 8.161 1.400 -3.560 1.00 0.00 P ATOM 64 OP1 DC A 3 8.389 2.112 -4.838 1.00 0.00 O ATOM 65 OP2 DC A 3 6.904 0.660 -3.325 1.00 0.00 O ATOM 66 O5' DC A 3 9.400 0.439 -3.281 1.00 0.00 O ATOM 67 C5' DC A 3 10.303 0.898 -2.283 1.00 0.00 C ATOM 68 C4' DC A 3 10.229 0.057 -1.017 1.00 0.00 C ATOM 69 O4' DC A 3 8.988 0.273 -0.365 1.00 0.00 O ATOM 70 C3' DC A 3 10.309 -1.390 -1.421 1.00 0.00 C ATOM 71 O3' DC A 3 11.578 -1.913 -1.012 1.00 0.00 O ATOM 72 C2' DC A 3 9.164 -2.089 -0.665 1.00 0.00 C ATOM 73 C1' DC A 3 8.470 -0.961 0.126 1.00 0.00 C ATOM 74 N1 DC A 3 7.043 -1.013 -0.114 1.00 0.00 N ATOM 75 C2 DC A 3 6.175 -1.212 0.945 1.00 0.00 C ATOM 76 O2 DC A 3 6.610 -1.349 2.087 1.00 0.00 O ATOM 77 N3 DC A 3 4.841 -1.250 0.672 1.00 0.00 N ATOM 78 C4 DC A 3 4.396 -1.098 -0.585 1.00 0.00 C ATOM 79 N4 DC A 3 3.086 -1.138 -0.827 1.00 0.00 N ATOM 80 C5 DC A 3 5.312 -0.892 -1.669 1.00 0.00 C ATOM 81 C6 DC A 3 6.623 -0.860 -1.368 1.00 0.00 C ATOM 0 H5' DC A 3 10.079 1.937 -2.042 1.00 0.00 H new ATOM 0 H5'' DC A 3 11.320 0.874 -2.675 1.00 0.00 H new ATOM 0 H4' DC A 3 11.042 0.327 -0.343 1.00 0.00 H new ATOM 0 H3' DC A 3 10.217 -1.537 -2.497 1.00 0.00 H new ATOM 0 H2' DC A 3 8.472 -2.573 -1.354 1.00 0.00 H new ATOM 0 H2'' DC A 3 9.544 -2.864 0.001 1.00 0.00 H new ATOM 0 H1' DC A 3 8.650 -1.064 1.196 1.00 0.00 H new ATOM 0 H41 DC A 3 2.740 -1.023 -1.779 1.00 0.00 H new ATOM 0 H42 DC A 3 2.430 -1.283 -0.060 1.00 0.00 H new ATOM 0 H5 DC A 3 4.964 -0.768 -2.684 1.00 0.00 H new ATOM 0 H6 DC A 3 7.346 -0.708 -2.156 1.00 0.00 H new ATOM 93 P DG A 4 12.927 -1.402 -1.737 1.00 0.00 P ATOM 94 OP1 DG A 4 12.577 -0.256 -2.608 1.00 0.00 O ATOM 95 OP2 DG A 4 13.615 -2.579 -2.312 1.00 0.00 O ATOM 96 O5' DG A 4 13.820 -0.848 -0.512 1.00 0.00 O ATOM 97 C5' DG A 4 13.459 -1.142 0.838 1.00 0.00 C ATOM 98 C4' DG A 4 13.874 -2.480 1.255 1.00 0.00 C ATOM 99 O4' DG A 4 12.764 -3.338 1.097 1.00 0.00 O ATOM 100 C3' DG A 4 14.961 -2.935 0.354 1.00 0.00 C ATOM 101 O3' DG A 4 16.241 -2.785 0.978 1.00 0.00 O ATOM 102 C2' DG A 4 14.623 -4.411 0.140 1.00 0.00 C ATOM 103 C1' DG A 4 13.239 -4.617 0.791 1.00 0.00 C ATOM 104 N9 DG A 4 12.350 -5.287 -0.119 1.00 0.00 N ATOM 105 C8 DG A 4 11.935 -4.783 -1.253 1.00 0.00 C ATOM 106 N7 DG A 4 11.139 -5.544 -1.949 1.00 0.00 N ATOM 107 C5 DG A 4 11.030 -6.686 -1.154 1.00 0.00 C ATOM 108 C6 DG A 4 10.300 -7.889 -1.361 1.00 0.00 C ATOM 109 O6 DG A 4 9.586 -8.188 -2.315 1.00 0.00 O ATOM 110 N1 DG A 4 10.475 -8.773 -0.305 1.00 0.00 N ATOM 111 C2 DG A 4 11.252 -8.533 0.808 1.00 0.00 C ATOM 112 N2 DG A 4 11.292 -9.510 1.714 1.00 0.00 N ATOM 113 N3 DG A 4 11.941 -7.406 1.009 1.00 0.00 N ATOM 114 C4 DG A 4 11.781 -6.531 -0.013 1.00 0.00 C ATOM 0 H5' DG A 4 12.379 -1.050 0.949 1.00 0.00 H new ATOM 0 H5'' DG A 4 13.911 -0.403 1.500 1.00 0.00 H new ATOM 0 H4' DG A 4 14.221 -2.481 2.288 1.00 0.00 H new ATOM 0 H3' DG A 4 15.023 -2.366 -0.574 1.00 0.00 H new ATOM 0 H2' DG A 4 14.598 -4.658 -0.921 1.00 0.00 H new ATOM 0 H2'' DG A 4 15.372 -5.056 0.599 1.00 0.00 H new ATOM 0 HO3' DG A 4 16.942 -3.093 0.366 1.00 0.00 H new ATOM 0 H1' DG A 4 13.304 -5.239 1.684 1.00 0.00 H new ATOM 0 H8 DG A 4 12.233 -3.801 -1.590 1.00 0.00 H new ATOM 0 H1 DG A 4 9.991 -9.669 -0.357 1.00 0.00 H new ATOM 0 H21 DG A 4 11.848 -9.397 2.561 1.00 0.00 H new ATOM 0 H22 DG A 4 10.766 -10.370 1.560 1.00 0.00 H new TER 127 DG A 4