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 33:sc= 0.561 USER MOD Single : A 4 DG O3' : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 O5' DT A 1 1.915 8.503 2.956 1.00 0.00 O ATOM 2 C5' DT A 1 3.296 8.821 2.768 1.00 0.00 C ATOM 3 C4' DT A 1 4.204 7.702 3.272 1.00 0.00 C ATOM 4 O4' DT A 1 3.771 7.246 4.573 1.00 0.00 O ATOM 5 C3' DT A 1 4.187 6.518 2.313 1.00 0.00 C ATOM 6 O3' DT A 1 5.493 6.282 1.776 1.00 0.00 O ATOM 7 C2' DT A 1 3.718 5.331 3.122 1.00 0.00 C ATOM 8 C1' DT A 1 3.521 5.825 4.560 1.00 0.00 C ATOM 9 N1 DT A 1 2.154 5.536 5.021 1.00 0.00 N ATOM 10 C2 DT A 1 2.005 4.852 6.213 1.00 0.00 C ATOM 11 O2 DT A 1 2.968 4.488 6.884 1.00 0.00 O ATOM 12 N3 DT A 1 0.703 4.601 6.607 1.00 0.00 N ATOM 13 C4 DT A 1 -0.441 4.971 5.922 1.00 0.00 C ATOM 14 O4 DT A 1 -1.554 4.696 6.365 1.00 0.00 O ATOM 15 C5 DT A 1 -0.182 5.681 4.689 1.00 0.00 C ATOM 16 C7 DT A 1 -1.353 6.150 3.832 1.00 0.00 C ATOM 17 C6 DT A 1 1.078 5.936 4.287 1.00 0.00 C ATOM 0 H5' DT A 1 3.532 9.746 3.294 1.00 0.00 H new ATOM 0 H5'' DT A 1 3.488 8.998 1.710 1.00 0.00 H new ATOM 0 H4' DT A 1 5.215 8.104 3.338 1.00 0.00 H new ATOM 0 H3' DT A 1 3.528 6.704 1.465 1.00 0.00 H new ATOM 0 H2' DT A 1 2.787 4.932 2.719 1.00 0.00 H new ATOM 0 H2'' DT A 1 4.451 4.525 3.087 1.00 0.00 H new ATOM 0 HO5' DT A 1 1.810 7.971 3.772 1.00 0.00 H new ATOM 0 H1' DT A 1 4.208 5.314 5.234 1.00 0.00 H new ATOM 0 H3 DT A 1 0.574 4.096 7.484 1.00 0.00 H new ATOM 0 H71 DT A 1 -1.071 7.055 3.294 1.00 0.00 H new ATOM 0 H72 DT A 1 -1.616 5.370 3.117 1.00 0.00 H new ATOM 0 H73 DT A 1 -2.210 6.361 4.471 1.00 0.00 H new ATOM 0 H6 DT A 1 1.239 6.470 3.362 1.00 0.00 H new ATOM 31 P DA A 2 6.772 6.183 2.749 1.00 0.00 P ATOM 32 OP1 DA A 2 6.296 6.254 4.149 1.00 0.00 O ATOM 33 OP2 DA A 2 7.795 7.138 2.268 1.00 0.00 O ATOM 34 O5' DA A 2 7.308 4.690 2.476 1.00 0.00 O ATOM 35 C5' DA A 2 7.930 3.940 3.522 1.00 0.00 C ATOM 36 C4' DA A 2 7.269 2.577 3.706 1.00 0.00 C ATOM 37 O4' DA A 2 5.832 2.684 3.580 1.00 0.00 O ATOM 38 C3' DA A 2 7.766 1.586 2.660 1.00 0.00 C ATOM 39 O3' DA A 2 8.348 0.439 3.286 1.00 0.00 O ATOM 40 C2' DA A 2 6.551 1.201 1.856 1.00 0.00 C ATOM 41 C1' DA A 2 5.347 1.748 2.596 1.00 0.00 C ATOM 42 N9 DA A 2 4.374 2.387 1.683 1.00 0.00 N ATOM 43 C8 DA A 2 4.566 3.033 0.504 1.00 0.00 C ATOM 44 N7 DA A 2 3.524 3.501 -0.097 1.00 0.00 N ATOM 45 C5 DA A 2 2.501 3.128 0.779 1.00 0.00 C ATOM 46 C6 DA A 2 1.114 3.313 0.751 1.00 0.00 C ATOM 47 N6 DA A 2 0.483 3.951 -0.235 1.00 0.00 N ATOM 48 N1 DA A 2 0.402 2.816 1.778 1.00 0.00 N ATOM 49 C2 DA A 2 1.014 2.175 2.775 1.00 0.00 C ATOM 50 N3 DA A 2 2.317 1.944 2.903 1.00 0.00 N ATOM 51 C4 DA A 2 3.009 2.451 1.863 1.00 0.00 C ATOM 0 H5' DA A 2 7.874 4.501 4.455 1.00 0.00 H new ATOM 0 H5'' DA A 2 8.987 3.804 3.294 1.00 0.00 H new ATOM 0 H4' DA A 2 7.530 2.223 4.703 1.00 0.00 H new ATOM 0 H3' DA A 2 8.541 2.021 2.029 1.00 0.00 H new ATOM 0 H2' DA A 2 6.607 1.614 0.849 1.00 0.00 H new ATOM 0 H2'' DA A 2 6.483 0.118 1.753 1.00 0.00 H new ATOM 0 H1' DA A 2 4.810 0.930 3.076 1.00 0.00 H new ATOM 0 H8 DA A 2 5.554 3.151 0.085 1.00 0.00 H new ATOM 0 H61 DA A 2 -0.531 4.058 -0.206 1.00 0.00 H new ATOM 0 H62 DA A 2 1.014 4.332 -1.018 1.00 0.00 H new ATOM 0 H2 DA A 2 0.381 1.802 3.566 1.00 0.00 H new ATOM 63 P DC A 3 9.587 -0.327 2.601 1.00 0.00 P ATOM 64 OP1 DC A 3 10.544 -0.705 3.665 1.00 0.00 O ATOM 65 OP2 DC A 3 10.047 0.477 1.447 1.00 0.00 O ATOM 66 O5' DC A 3 8.903 -1.671 2.037 1.00 0.00 O ATOM 67 C5' DC A 3 7.772 -2.249 2.696 1.00 0.00 C ATOM 68 C4' DC A 3 6.909 -3.049 1.726 1.00 0.00 C ATOM 69 O4' DC A 3 6.095 -2.165 0.921 1.00 0.00 O ATOM 70 C3' DC A 3 7.777 -3.883 0.793 1.00 0.00 C ATOM 71 O3' DC A 3 7.555 -5.281 1.006 1.00 0.00 O ATOM 72 C2' DC A 3 7.383 -3.485 -0.609 1.00 0.00 C ATOM 73 C1' DC A 3 6.296 -2.429 -0.483 1.00 0.00 C ATOM 74 N1 DC A 3 6.665 -1.200 -1.206 1.00 0.00 N ATOM 75 C2 DC A 3 5.722 -0.635 -2.051 1.00 0.00 C ATOM 76 O2 DC A 3 4.610 -1.145 -2.165 1.00 0.00 O ATOM 77 N3 DC A 3 6.066 0.489 -2.739 1.00 0.00 N ATOM 78 C4 DC A 3 7.284 1.032 -2.602 1.00 0.00 C ATOM 79 N4 DC A 3 7.591 2.132 -3.291 1.00 0.00 N ATOM 80 C5 DC A 3 8.255 0.448 -1.730 1.00 0.00 C ATOM 81 C6 DC A 3 7.897 -0.663 -1.055 1.00 0.00 C ATOM 0 H5' DC A 3 7.173 -1.461 3.152 1.00 0.00 H new ATOM 0 H5'' DC A 3 8.112 -2.898 3.503 1.00 0.00 H new ATOM 0 H4' DC A 3 6.271 -3.704 2.320 1.00 0.00 H new ATOM 0 H3' DC A 3 8.837 -3.705 0.973 1.00 0.00 H new ATOM 0 H2' DC A 3 8.241 -3.092 -1.154 1.00 0.00 H new ATOM 0 H2'' DC A 3 7.019 -4.348 -1.167 1.00 0.00 H new ATOM 0 H1' DC A 3 5.370 -2.791 -0.931 1.00 0.00 H new ATOM 0 H41 DC A 3 8.515 2.553 -3.194 1.00 0.00 H new ATOM 0 H42 DC A 3 6.902 2.552 -3.915 1.00 0.00 H new ATOM 0 H5 DC A 3 9.238 0.880 -1.616 1.00 0.00 H new ATOM 0 H6 DC A 3 8.603 -1.130 -0.385 1.00 0.00 H new ATOM 93 P DG A 4 8.540 -6.374 0.355 1.00 0.00 P ATOM 94 OP1 DG A 4 8.063 -7.719 0.748 1.00 0.00 O ATOM 95 OP2 DG A 4 9.934 -5.972 0.648 1.00 0.00 O ATOM 96 O5' DG A 4 8.283 -6.182 -1.224 1.00 0.00 O ATOM 97 C5' DG A 4 7.684 -7.222 -2.003 1.00 0.00 C ATOM 98 C4' DG A 4 8.522 -7.552 -3.235 1.00 0.00 C ATOM 99 O4' DG A 4 8.938 -6.344 -3.906 1.00 0.00 O ATOM 100 C3' DG A 4 9.767 -8.339 -2.850 1.00 0.00 C ATOM 101 O3' DG A 4 9.708 -9.673 -3.365 1.00 0.00 O ATOM 102 C2' DG A 4 10.932 -7.587 -3.436 1.00 0.00 C ATOM 103 C1' DG A 4 10.367 -6.341 -4.096 1.00 0.00 C ATOM 104 N9 DG A 4 10.963 -5.130 -3.532 1.00 0.00 N ATOM 105 C8 DG A 4 11.250 -4.863 -2.257 1.00 0.00 C ATOM 106 N7 DG A 4 11.781 -3.720 -1.978 1.00 0.00 N ATOM 107 C5 DG A 4 11.862 -3.135 -3.246 1.00 0.00 C ATOM 108 C6 DG A 4 12.359 -1.863 -3.635 1.00 0.00 C ATOM 109 O6 DG A 4 12.836 -0.980 -2.925 1.00 0.00 O ATOM 110 N1 DG A 4 12.255 -1.674 -5.008 1.00 0.00 N ATOM 111 C2 DG A 4 11.739 -2.593 -5.901 1.00 0.00 C ATOM 112 N2 DG A 4 11.725 -2.227 -7.182 1.00 0.00 N ATOM 113 N3 DG A 4 11.270 -3.793 -5.542 1.00 0.00 N ATOM 114 C4 DG A 4 11.360 -3.998 -4.208 1.00 0.00 C ATOM 0 H5' DG A 4 6.685 -6.916 -2.313 1.00 0.00 H new ATOM 0 H5'' DG A 4 7.568 -8.116 -1.390 1.00 0.00 H new ATOM 0 H4' DG A 4 7.900 -8.151 -3.900 1.00 0.00 H new ATOM 0 H3' DG A 4 9.859 -8.430 -1.768 1.00 0.00 H new ATOM 0 H2' DG A 4 11.650 -7.321 -2.660 1.00 0.00 H new ATOM 0 H2'' DG A 4 11.462 -8.202 -4.163 1.00 0.00 H new ATOM 0 HO3' DG A 4 10.519 -10.159 -3.107 1.00 0.00 H new ATOM 0 H1' DG A 4 10.604 -6.347 -5.160 1.00 0.00 H new ATOM 0 H8 DG A 4 11.044 -5.583 -1.479 1.00 0.00 H new ATOM 0 H1 DG A 4 12.586 -0.786 -5.386 1.00 0.00 H new ATOM 0 H21 DG A 4 11.356 -2.862 -7.890 1.00 0.00 H new ATOM 0 H22 DG A 4 12.083 -1.312 -7.455 1.00 0.00 H new TER 127 DG A 4