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 0.029 7.305 -1.578 1.00 0.00 O ATOM 2 C5' DT A 1 1.295 7.678 -2.128 1.00 0.00 C ATOM 3 C4' DT A 1 2.460 7.186 -1.232 1.00 0.00 C ATOM 4 O4' DT A 1 2.159 7.418 0.149 1.00 0.00 O ATOM 5 C3' DT A 1 2.593 5.676 -1.419 1.00 0.00 C ATOM 6 O3' DT A 1 3.819 5.397 -2.104 1.00 0.00 O ATOM 7 C2' DT A 1 2.681 5.096 0.017 1.00 0.00 C ATOM 8 C1' DT A 1 2.762 6.384 0.930 1.00 0.00 C ATOM 9 N1 DT A 1 2.019 6.174 2.162 1.00 0.00 N ATOM 10 C2 DT A 1 2.698 5.890 3.328 1.00 0.00 C ATOM 11 O2 DT A 1 3.924 5.809 3.374 1.00 0.00 O ATOM 12 N3 DT A 1 1.906 5.704 4.447 1.00 0.00 N ATOM 13 C4 DT A 1 0.522 5.780 4.481 1.00 0.00 C ATOM 14 O4 DT A 1 -0.092 5.597 5.530 1.00 0.00 O ATOM 15 C5 DT A 1 -0.075 6.083 3.199 1.00 0.00 C ATOM 16 C7 DT A 1 -1.594 6.198 3.083 1.00 0.00 C ATOM 17 C6 DT A 1 0.700 6.265 2.109 1.00 0.00 C ATOM 0 H5' DT A 1 1.345 8.762 -2.232 1.00 0.00 H new ATOM 0 H5'' DT A 1 1.399 7.257 -3.128 1.00 0.00 H new ATOM 0 H4' DT A 1 3.372 7.717 -1.507 1.00 0.00 H new ATOM 0 H3' DT A 1 1.765 5.255 -1.990 1.00 0.00 H new ATOM 0 H2' DT A 1 1.810 4.487 0.258 1.00 0.00 H new ATOM 0 H2'' DT A 1 3.558 4.461 0.140 1.00 0.00 H new ATOM 0 HO5' DT A 1 -0.689 7.629 -2.161 1.00 0.00 H new ATOM 0 H1' DT A 1 3.785 6.629 1.217 1.00 0.00 H new ATOM 0 H3 DT A 1 2.382 5.492 5.324 1.00 0.00 H new ATOM 0 H71 DT A 1 -1.846 6.904 2.292 1.00 0.00 H new ATOM 0 H72 DT A 1 -2.016 5.221 2.846 1.00 0.00 H new ATOM 0 H73 DT A 1 -2.005 6.551 4.029 1.00 0.00 H new ATOM 0 H6 DT A 1 0.229 6.492 1.164 1.00 0.00 H new ATOM 31 P DA A 2 3.895 4.208 -3.188 1.00 0.00 P ATOM 32 OP1 DA A 2 4.693 4.682 -4.341 1.00 0.00 O ATOM 33 OP2 DA A 2 2.525 3.688 -3.402 1.00 0.00 O ATOM 34 O5' DA A 2 4.746 3.079 -2.416 1.00 0.00 O ATOM 35 C5' DA A 2 5.782 3.451 -1.504 1.00 0.00 C ATOM 36 C4' DA A 2 5.837 2.513 -0.296 1.00 0.00 C ATOM 37 O4' DA A 2 4.597 2.561 0.389 1.00 0.00 O ATOM 38 C3' DA A 2 6.065 1.104 -0.779 1.00 0.00 C ATOM 39 O3' DA A 2 7.238 0.575 -0.197 1.00 0.00 O ATOM 40 C2' DA A 2 4.840 0.309 -0.348 1.00 0.00 C ATOM 41 C1' DA A 2 4.065 1.250 0.550 1.00 0.00 C ATOM 42 N9 DA A 2 2.656 1.231 0.208 1.00 0.00 N ATOM 43 C8 DA A 2 2.151 1.238 -1.028 1.00 0.00 C ATOM 44 N7 DA A 2 0.850 1.235 -1.090 1.00 0.00 N ATOM 45 C5 DA A 2 0.472 1.224 0.254 1.00 0.00 C ATOM 46 C6 DA A 2 -0.777 1.215 0.894 1.00 0.00 C ATOM 47 N6 DA A 2 -1.936 1.218 0.234 1.00 0.00 N ATOM 48 N1 DA A 2 -0.780 1.205 2.239 1.00 0.00 N ATOM 49 C2 DA A 2 0.379 1.203 2.890 1.00 0.00 C ATOM 50 N3 DA A 2 1.611 1.210 2.404 1.00 0.00 N ATOM 51 C4 DA A 2 1.580 1.221 1.056 1.00 0.00 C ATOM 0 H5' DA A 2 5.617 4.473 -1.164 1.00 0.00 H new ATOM 0 H5'' DA A 2 6.742 3.437 -2.019 1.00 0.00 H new ATOM 0 H4' DA A 2 6.644 2.819 0.370 1.00 0.00 H new ATOM 0 H3' DA A 2 6.198 1.063 -1.860 1.00 0.00 H new ATOM 0 H2' DA A 2 4.244 0.003 -1.208 1.00 0.00 H new ATOM 0 H2'' DA A 2 5.125 -0.600 0.183 1.00 0.00 H new ATOM 0 H1' DA A 2 4.160 0.934 1.589 1.00 0.00 H new ATOM 0 H8 DA A 2 2.774 1.246 -1.910 1.00 0.00 H new ATOM 0 H61 DA A 2 -2.816 1.211 0.749 1.00 0.00 H new ATOM 0 H62 DA A 2 -1.942 1.227 -0.786 1.00 0.00 H new ATOM 0 H2 DA A 2 0.306 1.194 3.967 1.00 0.00 H new ATOM 63 P DC A 3 8.677 1.080 -0.718 1.00 0.00 P ATOM 64 OP1 DC A 3 8.538 2.458 -1.240 1.00 0.00 O ATOM 65 OP2 DC A 3 9.280 0.018 -1.554 1.00 0.00 O ATOM 66 O5' DC A 3 9.449 1.136 0.673 1.00 0.00 O ATOM 67 C5' DC A 3 8.661 0.911 1.829 1.00 0.00 C ATOM 68 C4' DC A 3 8.468 -0.576 2.088 1.00 0.00 C ATOM 69 O4' DC A 3 7.195 -1.014 1.636 1.00 0.00 O ATOM 70 C3' DC A 3 9.483 -1.339 1.318 1.00 0.00 C ATOM 71 O3' DC A 3 10.661 -1.535 2.110 1.00 0.00 O ATOM 72 C2' DC A 3 8.798 -2.665 1.073 1.00 0.00 C ATOM 73 C1' DC A 3 7.297 -2.406 1.348 1.00 0.00 C ATOM 74 N1 DC A 3 6.473 -2.769 0.194 1.00 0.00 N ATOM 75 C2 DC A 3 5.374 -3.588 0.396 1.00 0.00 C ATOM 76 O2 DC A 3 5.109 -4.000 1.523 1.00 0.00 O ATOM 77 N3 DC A 3 4.611 -3.913 -0.685 1.00 0.00 N ATOM 78 C4 DC A 3 4.920 -3.451 -1.906 1.00 0.00 C ATOM 79 N4 DC A 3 4.155 -3.785 -2.945 1.00 0.00 N ATOM 80 C5 DC A 3 6.058 -2.606 -2.106 1.00 0.00 C ATOM 81 C6 DC A 3 6.798 -2.299 -1.015 1.00 0.00 C ATOM 0 H5' DC A 3 7.689 1.390 1.708 1.00 0.00 H new ATOM 0 H5'' DC A 3 9.139 1.373 2.693 1.00 0.00 H new ATOM 0 H4' DC A 3 8.560 -0.741 3.161 1.00 0.00 H new ATOM 0 H3' DC A 3 9.799 -0.837 0.404 1.00 0.00 H new ATOM 0 H2' DC A 3 8.957 -3.007 0.050 1.00 0.00 H new ATOM 0 H2'' DC A 3 9.191 -3.439 1.733 1.00 0.00 H new ATOM 0 H1' DC A 3 6.934 -3.015 2.176 1.00 0.00 H new ATOM 0 H41 DC A 3 4.382 -3.439 -3.877 1.00 0.00 H new ATOM 0 H42 DC A 3 3.343 -4.387 -2.808 1.00 0.00 H new ATOM 0 H5 DC A 3 6.315 -2.230 -3.085 1.00 0.00 H new ATOM 0 H6 DC A 3 7.665 -1.664 -1.123 1.00 0.00 H new ATOM 93 P DG A 4 10.583 -2.280 3.536 1.00 0.00 P ATOM 94 OP1 DG A 4 9.158 -2.379 3.928 1.00 0.00 O ATOM 95 OP2 DG A 4 11.554 -1.636 4.448 1.00 0.00 O ATOM 96 O5' DG A 4 11.116 -3.761 3.197 1.00 0.00 O ATOM 97 C5' DG A 4 10.869 -4.843 4.099 1.00 0.00 C ATOM 98 C4' DG A 4 11.125 -6.202 3.440 1.00 0.00 C ATOM 99 O4' DG A 4 11.020 -6.090 2.026 1.00 0.00 O ATOM 100 C3' DG A 4 12.534 -6.664 3.766 1.00 0.00 C ATOM 101 O3' DG A 4 12.513 -7.663 4.793 1.00 0.00 O ATOM 102 C2' DG A 4 13.059 -7.255 2.443 1.00 0.00 C ATOM 103 C1' DG A 4 11.970 -6.953 1.400 1.00 0.00 C ATOM 104 N9 DG A 4 12.552 -6.292 0.260 1.00 0.00 N ATOM 105 C8 DG A 4 13.009 -5.059 0.261 1.00 0.00 C ATOM 106 N7 DG A 4 13.500 -4.645 -0.873 1.00 0.00 N ATOM 107 C5 DG A 4 13.340 -5.753 -1.705 1.00 0.00 C ATOM 108 C6 DG A 4 13.681 -5.936 -3.073 1.00 0.00 C ATOM 109 O6 DG A 4 14.209 -5.131 -3.836 1.00 0.00 O ATOM 110 N1 DG A 4 13.343 -7.208 -3.514 1.00 0.00 N ATOM 111 C2 DG A 4 12.750 -8.181 -2.739 1.00 0.00 C ATOM 112 N2 DG A 4 12.502 -9.342 -3.346 1.00 0.00 N ATOM 113 N3 DG A 4 12.426 -8.017 -1.452 1.00 0.00 N ATOM 114 C4 DG A 4 12.750 -6.780 -1.006 1.00 0.00 C ATOM 0 H5' DG A 4 9.838 -4.797 4.448 1.00 0.00 H new ATOM 0 H5'' DG A 4 11.508 -4.738 4.976 1.00 0.00 H new ATOM 0 H4' DG A 4 10.388 -6.912 3.815 1.00 0.00 H new ATOM 0 H3' DG A 4 13.162 -5.854 4.138 1.00 0.00 H new ATOM 0 H2' DG A 4 14.010 -6.803 2.161 1.00 0.00 H new ATOM 0 H2'' DG A 4 13.230 -8.328 2.533 1.00 0.00 H new ATOM 0 HO3' DG A 4 13.429 -7.950 4.989 1.00 0.00 H new ATOM 0 H1' DG A 4 11.496 -7.872 1.055 1.00 0.00 H new ATOM 0 H8 DG A 4 12.979 -4.433 1.140 1.00 0.00 H new ATOM 0 H1 DG A 4 13.549 -7.440 -4.486 1.00 0.00 H new ATOM 0 H21 DG A 4 12.064 -10.105 -2.829 1.00 0.00 H new ATOM 0 H22 DG A 4 12.750 -9.468 -4.327 1.00 0.00 H new TER 127 DG A 4