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 USER MOD Single : A 4 DG O3' : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 O5' DT A 1 3.761 9.231 1.990 1.00 0.00 O ATOM 2 C5' DT A 1 2.920 8.595 2.957 1.00 0.00 C ATOM 3 C4' DT A 1 3.601 7.380 3.581 1.00 0.00 C ATOM 4 O4' DT A 1 2.725 6.748 4.541 1.00 0.00 O ATOM 5 C3' DT A 1 3.967 6.357 2.514 1.00 0.00 C ATOM 6 O3' DT A 1 5.383 6.145 2.477 1.00 0.00 O ATOM 7 C2' DT A 1 3.244 5.083 2.887 1.00 0.00 C ATOM 8 C1' DT A 1 2.510 5.361 4.205 1.00 0.00 C ATOM 9 N1 DT A 1 1.071 5.080 4.066 1.00 0.00 N ATOM 10 C2 DT A 1 0.486 4.239 4.993 1.00 0.00 C ATOM 11 O2 DT A 1 1.126 3.728 5.910 1.00 0.00 O ATOM 12 N3 DT A 1 -0.867 4.005 4.829 1.00 0.00 N ATOM 13 C4 DT A 1 -1.670 4.532 3.831 1.00 0.00 C ATOM 14 O4 DT A 1 -2.867 4.258 3.779 1.00 0.00 O ATOM 15 C5 DT A 1 -0.968 5.398 2.911 1.00 0.00 C ATOM 16 C7 DT A 1 -1.731 6.048 1.762 1.00 0.00 C ATOM 17 C6 DT A 1 0.351 5.639 3.053 1.00 0.00 C ATOM 0 H5' DT A 1 1.988 8.287 2.483 1.00 0.00 H new ATOM 0 H5'' DT A 1 2.659 9.308 3.739 1.00 0.00 H new ATOM 0 H4' DT A 1 4.506 7.729 4.077 1.00 0.00 H new ATOM 0 H3' DT A 1 3.676 6.701 1.521 1.00 0.00 H new ATOM 0 H2' DT A 1 2.541 4.795 2.106 1.00 0.00 H new ATOM 0 H2'' DT A 1 3.948 4.259 3.003 1.00 0.00 H new ATOM 0 HO5' DT A 1 3.294 10.004 1.609 1.00 0.00 H new ATOM 0 H1' DT A 1 2.893 4.715 4.995 1.00 0.00 H new ATOM 0 H3 DT A 1 -1.315 3.387 5.506 1.00 0.00 H new ATOM 0 H71 DT A 1 -1.271 7.005 1.515 1.00 0.00 H new ATOM 0 H72 DT A 1 -1.701 5.395 0.890 1.00 0.00 H new ATOM 0 H73 DT A 1 -2.767 6.209 2.059 1.00 0.00 H new ATOM 0 H6 DT A 1 0.848 6.289 2.348 1.00 0.00 H new ATOM 31 P DA A 2 6.198 5.811 3.825 1.00 0.00 P ATOM 32 OP1 DA A 2 5.223 5.646 4.927 1.00 0.00 O ATOM 33 OP2 DA A 2 7.299 6.791 3.956 1.00 0.00 O ATOM 34 O5' DA A 2 6.841 4.371 3.501 1.00 0.00 O ATOM 35 C5' DA A 2 7.125 3.449 4.557 1.00 0.00 C ATOM 36 C4' DA A 2 6.560 2.063 4.259 1.00 0.00 C ATOM 37 O4' DA A 2 5.256 2.166 3.642 1.00 0.00 O ATOM 38 C3' DA A 2 7.475 1.293 3.313 1.00 0.00 C ATOM 39 O3' DA A 2 7.883 0.053 3.900 1.00 0.00 O ATOM 40 C2' DA A 2 6.661 1.054 2.067 1.00 0.00 C ATOM 41 C1' DA A 2 5.231 1.433 2.400 1.00 0.00 C ATOM 42 N9 DA A 2 4.596 2.226 1.325 1.00 0.00 N ATOM 43 C8 DA A 2 5.140 3.080 0.421 1.00 0.00 C ATOM 44 N7 DA A 2 4.341 3.646 -0.421 1.00 0.00 N ATOM 45 C5 DA A 2 3.107 3.110 -0.042 1.00 0.00 C ATOM 46 C6 DA A 2 1.806 3.288 -0.526 1.00 0.00 C ATOM 47 N6 DA A 2 1.513 4.091 -1.549 1.00 0.00 N ATOM 48 N1 DA A 2 0.820 2.605 0.081 1.00 0.00 N ATOM 49 C2 DA A 2 1.092 1.794 1.105 1.00 0.00 C ATOM 50 N3 DA A 2 2.283 1.552 1.643 1.00 0.00 N ATOM 51 C4 DA A 2 3.254 2.247 1.018 1.00 0.00 C ATOM 0 H5' DA A 2 6.703 3.822 5.490 1.00 0.00 H new ATOM 0 H5'' DA A 2 8.203 3.380 4.700 1.00 0.00 H new ATOM 0 H4' DA A 2 6.483 1.534 5.209 1.00 0.00 H new ATOM 0 H3' DA A 2 8.388 1.848 3.095 1.00 0.00 H new ATOM 0 H2' DA A 2 7.037 1.654 1.238 1.00 0.00 H new ATOM 0 H2'' DA A 2 6.723 0.010 1.759 1.00 0.00 H new ATOM 0 H1' DA A 2 4.628 0.530 2.497 1.00 0.00 H new ATOM 0 H8 DA A 2 6.201 3.279 0.406 1.00 0.00 H new ATOM 0 H61 DA A 2 0.547 4.185 -1.863 1.00 0.00 H new ATOM 0 H62 DA A 2 2.255 4.611 -2.018 1.00 0.00 H new ATOM 0 H2 DA A 2 0.252 1.277 1.545 1.00 0.00 H new ATOM 63 P DC A 3 9.355 -0.537 3.626 1.00 0.00 P ATOM 64 OP1 DC A 3 9.849 -1.149 4.880 1.00 0.00 O ATOM 65 OP2 DC A 3 10.156 0.508 2.950 1.00 0.00 O ATOM 66 O5' DC A 3 9.068 -1.716 2.568 1.00 0.00 O ATOM 67 C5' DC A 3 7.940 -2.579 2.733 1.00 0.00 C ATOM 68 C4' DC A 3 7.430 -3.098 1.391 1.00 0.00 C ATOM 69 O4' DC A 3 6.846 -2.025 0.618 1.00 0.00 O ATOM 70 C3' DC A 3 8.566 -3.709 0.581 1.00 0.00 C ATOM 71 O3' DC A 3 8.354 -5.110 0.388 1.00 0.00 O ATOM 72 C2' DC A 3 8.573 -2.982 -0.742 1.00 0.00 C ATOM 73 C1' DC A 3 7.451 -1.956 -0.691 1.00 0.00 C ATOM 74 N1 DC A 3 7.959 -0.602 -0.969 1.00 0.00 N ATOM 75 C2 DC A 3 7.276 0.172 -1.895 1.00 0.00 C ATOM 76 O2 DC A 3 6.268 -0.267 -2.444 1.00 0.00 O ATOM 77 N3 DC A 3 7.754 1.417 -2.170 1.00 0.00 N ATOM 78 C4 DC A 3 8.855 1.880 -1.561 1.00 0.00 C ATOM 79 N4 DC A 3 9.294 3.106 -1.849 1.00 0.00 N ATOM 80 C5 DC A 3 9.558 1.080 -0.606 1.00 0.00 C ATOM 81 C6 DC A 3 9.069 -0.149 -0.344 1.00 0.00 C ATOM 0 H5' DC A 3 7.141 -2.041 3.243 1.00 0.00 H new ATOM 0 H5'' DC A 3 8.215 -3.421 3.369 1.00 0.00 H new ATOM 0 H4' DC A 3 6.676 -3.857 1.600 1.00 0.00 H new ATOM 0 H3' DC A 3 9.521 -3.605 1.096 1.00 0.00 H new ATOM 0 H2' DC A 3 9.534 -2.495 -0.909 1.00 0.00 H new ATOM 0 H2'' DC A 3 8.421 -3.679 -1.566 1.00 0.00 H new ATOM 0 H1' DC A 3 6.708 -2.177 -1.457 1.00 0.00 H new ATOM 0 H41 DC A 3 10.131 3.469 -1.392 1.00 0.00 H new ATOM 0 H42 DC A 3 8.793 3.681 -2.526 1.00 0.00 H new ATOM 0 H5 DC A 3 10.447 1.446 -0.114 1.00 0.00 H new ATOM 0 H6 DC A 3 9.571 -0.780 0.375 1.00 0.00 H new ATOM 93 P DG A 4 9.427 -6.182 0.925 1.00 0.00 P ATOM 94 OP1 DG A 4 8.822 -6.913 2.062 1.00 0.00 O ATOM 95 OP2 DG A 4 10.725 -5.492 1.099 1.00 0.00 O ATOM 96 O5' DG A 4 9.557 -7.198 -0.317 1.00 0.00 O ATOM 97 C5' DG A 4 8.392 -7.638 -1.020 1.00 0.00 C ATOM 98 C4' DG A 4 8.617 -7.652 -2.529 1.00 0.00 C ATOM 99 O4' DG A 4 8.672 -6.307 -3.050 1.00 0.00 O ATOM 100 C3' DG A 4 9.923 -8.353 -2.877 1.00 0.00 C ATOM 101 O3' DG A 4 9.674 -9.594 -3.544 1.00 0.00 O ATOM 102 C2' DG A 4 10.677 -7.403 -3.768 1.00 0.00 C ATOM 103 C1' DG A 4 9.867 -6.119 -3.831 1.00 0.00 C ATOM 104 N9 DG A 4 10.639 -4.982 -3.330 1.00 0.00 N ATOM 105 C8 DG A 4 11.480 -4.941 -2.294 1.00 0.00 C ATOM 106 N7 DG A 4 12.060 -3.820 -2.025 1.00 0.00 N ATOM 107 C5 DG A 4 11.534 -2.990 -3.020 1.00 0.00 C ATOM 108 C6 DG A 4 11.771 -1.614 -3.281 1.00 0.00 C ATOM 109 O6 DG A 4 12.507 -0.839 -2.675 1.00 0.00 O ATOM 110 N1 DG A 4 11.039 -1.171 -4.376 1.00 0.00 N ATOM 111 C2 DG A 4 10.183 -1.951 -5.130 1.00 0.00 C ATOM 112 N2 DG A 4 9.570 -1.341 -6.144 1.00 0.00 N ATOM 113 N3 DG A 4 9.955 -3.247 -4.890 1.00 0.00 N ATOM 114 C4 DG A 4 10.658 -3.699 -3.827 1.00 0.00 C ATOM 0 H5' DG A 4 7.554 -6.982 -0.783 1.00 0.00 H new ATOM 0 H5'' DG A 4 8.119 -8.638 -0.683 1.00 0.00 H new ATOM 0 H4' DG A 4 7.780 -8.189 -2.976 1.00 0.00 H new ATOM 0 H3' DG A 4 10.496 -8.595 -1.982 1.00 0.00 H new ATOM 0 H2' DG A 4 11.674 -7.211 -3.372 1.00 0.00 H new ATOM 0 H2'' DG A 4 10.806 -7.827 -4.764 1.00 0.00 H new ATOM 0 HO3' DG A 4 10.527 -10.026 -3.760 1.00 0.00 H new ATOM 0 H1' DG A 4 9.609 -5.897 -4.867 1.00 0.00 H new ATOM 0 H8 DG A 4 11.670 -5.821 -1.698 1.00 0.00 H new ATOM 0 H1 DG A 4 11.142 -0.192 -4.645 1.00 0.00 H new ATOM 0 H21 DG A 4 8.926 -1.862 -6.738 1.00 0.00 H new ATOM 0 H22 DG A 4 9.745 -0.353 -6.326 1.00 0.00 H new TER 127 DG A 4