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 -99:sc= -0.397 USER MOD Single : A 4 DG O3' : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 O5' DT A 1 2.115 0.774 -2.491 1.00 0.00 O ATOM 2 C5' DT A 1 1.342 1.654 -3.312 1.00 0.00 C ATOM 3 C4' DT A 1 1.067 2.990 -2.603 1.00 0.00 C ATOM 4 O4' DT A 1 -0.148 2.907 -1.870 1.00 0.00 O ATOM 5 C3' DT A 1 2.193 3.260 -1.613 1.00 0.00 C ATOM 6 O3' DT A 1 2.862 4.463 -2.005 1.00 0.00 O ATOM 7 C2' DT A 1 1.483 3.507 -0.239 1.00 0.00 C ATOM 8 C1' DT A 1 -0.039 3.668 -0.672 1.00 0.00 C ATOM 9 N1 DT A 1 -0.951 3.092 0.313 1.00 0.00 N ATOM 10 C2 DT A 1 -1.738 3.910 1.100 1.00 0.00 C ATOM 11 O2 DT A 1 -1.607 5.132 1.122 1.00 0.00 O ATOM 12 N3 DT A 1 -2.691 3.253 1.869 1.00 0.00 N ATOM 13 C4 DT A 1 -2.907 1.879 1.897 1.00 0.00 C ATOM 14 O4 DT A 1 -3.781 1.393 2.609 1.00 0.00 O ATOM 15 C5 DT A 1 -2.017 1.137 1.030 1.00 0.00 C ATOM 16 C7 DT A 1 -2.186 -0.366 0.829 1.00 0.00 C ATOM 17 C6 DT A 1 -1.093 1.769 0.309 1.00 0.00 C ATOM 0 H5' DT A 1 0.397 1.176 -3.570 1.00 0.00 H new ATOM 0 H5'' DT A 1 1.871 1.839 -4.247 1.00 0.00 H new ATOM 0 H4' DT A 1 1.000 3.783 -3.348 1.00 0.00 H new ATOM 0 H3' DT A 1 2.914 2.444 -1.567 1.00 0.00 H new ATOM 0 H2' DT A 1 1.625 2.673 0.448 1.00 0.00 H new ATOM 0 H2'' DT A 1 1.861 4.399 0.260 1.00 0.00 H new ATOM 0 HO5' DT A 1 3.057 0.821 -2.757 1.00 0.00 H new ATOM 0 H1' DT A 1 -0.301 4.721 -0.779 1.00 0.00 H new ATOM 0 H3 DT A 1 -3.285 3.829 2.466 1.00 0.00 H new ATOM 0 H71 DT A 1 -1.842 -0.641 -0.168 1.00 0.00 H new ATOM 0 H72 DT A 1 -1.600 -0.901 1.576 1.00 0.00 H new ATOM 0 H73 DT A 1 -3.238 -0.631 0.935 1.00 0.00 H new ATOM 0 H6 DT A 1 -0.429 1.181 -0.307 1.00 0.00 H new ATOM 31 P DA A 2 4.351 4.403 -2.610 1.00 0.00 P ATOM 32 OP1 DA A 2 4.424 5.334 -3.758 1.00 0.00 O ATOM 33 OP2 DA A 2 4.722 2.982 -2.788 1.00 0.00 O ATOM 34 O5' DA A 2 5.237 5.008 -1.410 1.00 0.00 O ATOM 35 C5' DA A 2 6.578 5.453 -1.638 1.00 0.00 C ATOM 36 C4' DA A 2 7.591 4.512 -1.019 1.00 0.00 C ATOM 37 O4' DA A 2 7.509 4.634 0.383 1.00 0.00 O ATOM 38 C3' DA A 2 7.256 3.088 -1.400 1.00 0.00 C ATOM 39 O3' DA A 2 8.315 2.582 -2.177 1.00 0.00 O ATOM 40 C2' DA A 2 7.118 2.335 -0.082 1.00 0.00 C ATOM 41 C1' DA A 2 7.602 3.355 0.975 1.00 0.00 C ATOM 42 N9 DA A 2 6.756 3.306 2.128 1.00 0.00 N ATOM 43 C8 DA A 2 5.459 3.451 2.075 1.00 0.00 C ATOM 44 N7 DA A 2 4.843 3.406 3.223 1.00 0.00 N ATOM 45 C5 DA A 2 5.893 3.206 4.125 1.00 0.00 C ATOM 46 C6 DA A 2 5.945 3.066 5.521 1.00 0.00 C ATOM 47 N6 DA A 2 4.866 3.108 6.302 1.00 0.00 N ATOM 48 N1 DA A 2 7.157 2.882 6.074 1.00 0.00 N ATOM 49 C2 DA A 2 8.231 2.841 5.289 1.00 0.00 C ATOM 50 N3 DA A 2 8.309 2.958 3.971 1.00 0.00 N ATOM 51 C4 DA A 2 7.081 3.142 3.449 1.00 0.00 C ATOM 0 H5' DA A 2 6.706 6.452 -1.221 1.00 0.00 H new ATOM 0 H5'' DA A 2 6.759 5.529 -2.710 1.00 0.00 H new ATOM 0 H4' DA A 2 8.592 4.759 -1.371 1.00 0.00 H new ATOM 0 H3' DA A 2 6.341 2.996 -1.985 1.00 0.00 H new ATOM 0 H2' DA A 2 6.087 2.030 0.099 1.00 0.00 H new ATOM 0 H2'' DA A 2 7.725 1.430 -0.072 1.00 0.00 H new ATOM 0 H1' DA A 2 8.622 3.132 1.287 1.00 0.00 H new ATOM 0 H8 DA A 2 4.933 3.598 1.143 1.00 0.00 H new ATOM 0 H61 DA A 2 4.963 3.000 7.312 1.00 0.00 H new ATOM 0 H62 DA A 2 3.943 3.248 5.890 1.00 0.00 H new ATOM 0 H2 DA A 2 9.172 2.691 5.798 1.00 0.00 H new ATOM 63 P DC A 3 8.044 1.653 -3.467 1.00 0.00 P ATOM 64 OP1 DC A 3 8.229 2.467 -4.690 1.00 0.00 O ATOM 65 OP2 DC A 3 6.801 0.881 -3.258 1.00 0.00 O ATOM 66 O5' DC A 3 9.297 0.687 -3.300 1.00 0.00 O ATOM 67 C5' DC A 3 10.212 1.065 -2.280 1.00 0.00 C ATOM 68 C4' DC A 3 10.157 0.122 -1.087 1.00 0.00 C ATOM 69 O4' DC A 3 8.927 0.283 -0.397 1.00 0.00 O ATOM 70 C3' DC A 3 10.226 -1.287 -1.610 1.00 0.00 C ATOM 71 O3' DC A 3 11.501 -1.841 -1.265 1.00 0.00 O ATOM 72 C2' DC A 3 9.092 -2.044 -0.896 1.00 0.00 C ATOM 73 C1' DC A 3 8.422 -0.988 0.007 1.00 0.00 C ATOM 74 N1 DC A 3 6.988 -1.026 -0.190 1.00 0.00 N ATOM 75 C2 DC A 3 6.157 -1.323 0.875 1.00 0.00 C ATOM 76 O2 DC A 3 6.628 -1.542 1.988 1.00 0.00 O ATOM 77 N3 DC A 3 4.815 -1.359 0.640 1.00 0.00 N ATOM 78 C4 DC A 3 4.330 -1.112 -0.588 1.00 0.00 C ATOM 79 N4 DC A 3 3.013 -1.163 -0.794 1.00 0.00 N ATOM 80 C5 DC A 3 5.210 -0.805 -1.678 1.00 0.00 C ATOM 81 C6 DC A 3 6.527 -0.777 -1.414 1.00 0.00 C ATOM 0 H5' DC A 3 9.989 2.080 -1.951 1.00 0.00 H new ATOM 0 H5'' DC A 3 11.223 1.077 -2.686 1.00 0.00 H new ATOM 0 H4' DC A 3 10.982 0.336 -0.408 1.00 0.00 H new ATOM 0 H3' DC A 3 10.115 -1.347 -2.693 1.00 0.00 H new ATOM 0 H2' DC A 3 8.383 -2.461 -1.611 1.00 0.00 H new ATOM 0 H2'' DC A 3 9.480 -2.877 -0.310 1.00 0.00 H new ATOM 0 H1' DC A 3 8.633 -1.177 1.059 1.00 0.00 H new ATOM 0 H41 DC A 3 2.634 -0.977 -1.723 1.00 0.00 H new ATOM 0 H42 DC A 3 2.385 -1.388 -0.023 1.00 0.00 H new ATOM 0 H5 DC A 3 4.830 -0.605 -2.669 1.00 0.00 H new ATOM 0 H6 DC A 3 7.223 -0.549 -2.208 1.00 0.00 H new ATOM 93 P DG A 4 12.843 -1.245 -1.936 1.00 0.00 P ATOM 94 OP1 DG A 4 12.492 0.016 -2.627 1.00 0.00 O ATOM 95 OP2 DG A 4 13.506 -2.333 -2.688 1.00 0.00 O ATOM 96 O5' DG A 4 13.768 -0.877 -0.664 1.00 0.00 O ATOM 97 C5' DG A 4 13.425 -1.337 0.645 1.00 0.00 C ATOM 98 C4' DG A 4 13.826 -2.722 0.879 1.00 0.00 C ATOM 99 O4' DG A 4 12.705 -3.543 0.626 1.00 0.00 O ATOM 100 C3' DG A 4 14.893 -3.067 -0.091 1.00 0.00 C ATOM 101 O3' DG A 4 16.186 -2.990 0.519 1.00 0.00 O ATOM 102 C2' DG A 4 14.548 -4.508 -0.469 1.00 0.00 C ATOM 103 C1' DG A 4 13.167 -4.781 0.165 1.00 0.00 C ATOM 104 N9 DG A 4 12.270 -5.326 -0.816 1.00 0.00 N ATOM 105 C8 DG A 4 11.844 -4.675 -1.866 1.00 0.00 C ATOM 106 N7 DG A 4 11.048 -5.339 -2.656 1.00 0.00 N ATOM 107 C5 DG A 4 10.953 -6.580 -2.023 1.00 0.00 C ATOM 108 C6 DG A 4 10.229 -7.750 -2.386 1.00 0.00 C ATOM 109 O6 DG A 4 9.509 -7.921 -3.368 1.00 0.00 O ATOM 110 N1 DG A 4 10.419 -8.769 -1.464 1.00 0.00 N ATOM 111 C2 DG A 4 11.203 -8.677 -0.334 1.00 0.00 C ATOM 112 N2 DG A 4 11.260 -9.770 0.428 1.00 0.00 N ATOM 113 N3 DG A 4 11.886 -7.582 0.014 1.00 0.00 N ATOM 114 C4 DG A 4 11.711 -6.577 -0.876 1.00 0.00 C ATOM 0 H5' DG A 4 12.348 -1.246 0.787 1.00 0.00 H new ATOM 0 H5'' DG A 4 13.900 -0.695 1.387 1.00 0.00 H new ATOM 0 H4' DG A 4 14.184 -2.860 1.899 1.00 0.00 H new ATOM 0 H3' DG A 4 14.936 -2.393 -0.947 1.00 0.00 H new ATOM 0 H2' DG A 4 14.515 -4.633 -1.551 1.00 0.00 H new ATOM 0 H2'' DG A 4 15.298 -5.203 -0.091 1.00 0.00 H new ATOM 0 HO3' DG A 4 16.873 -3.223 -0.140 1.00 0.00 H new ATOM 0 H1' DG A 4 13.231 -5.506 0.977 1.00 0.00 H new ATOM 0 H8 DG A 4 12.133 -3.654 -2.066 1.00 0.00 H new ATOM 0 H1 DG A 4 9.942 -9.654 -1.635 1.00 0.00 H new ATOM 0 H21 DG A 4 11.822 -9.770 1.279 1.00 0.00 H new ATOM 0 H22 DG A 4 10.741 -10.606 0.160 1.00 0.00 H new TER 127 DG A 4