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= -0.582 USER MOD Single : A 4 DG O3' : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 O5' DT A 1 -0.105 2.794 -0.373 1.00 0.00 O ATOM 2 C5' DT A 1 -0.075 3.366 -1.683 1.00 0.00 C ATOM 3 C4' DT A 1 0.941 4.515 -1.771 1.00 0.00 C ATOM 4 O4' DT A 1 0.293 5.752 -1.506 1.00 0.00 O ATOM 5 C3' DT A 1 2.009 4.308 -0.704 1.00 0.00 C ATOM 6 O3' DT A 1 3.267 4.096 -1.352 1.00 0.00 O ATOM 7 C2' DT A 1 2.068 5.660 0.090 1.00 0.00 C ATOM 8 C1' DT A 1 1.186 6.624 -0.819 1.00 0.00 C ATOM 9 N1 DT A 1 0.388 7.551 -0.020 1.00 0.00 N ATOM 10 C2 DT A 1 0.699 8.896 0.002 1.00 0.00 C ATOM 11 O2 DT A 1 1.721 9.346 -0.510 1.00 0.00 O ATOM 12 N3 DT A 1 -0.227 9.707 0.644 1.00 0.00 N ATOM 13 C4 DT A 1 -1.407 9.279 1.243 1.00 0.00 C ATOM 14 O4 DT A 1 -2.168 10.079 1.783 1.00 0.00 O ATOM 15 C5 DT A 1 -1.613 7.849 1.154 1.00 0.00 C ATOM 16 C7 DT A 1 -2.912 7.211 1.642 1.00 0.00 C ATOM 17 C6 DT A 1 -0.714 7.071 0.553 1.00 0.00 C ATOM 0 H5' DT A 1 -1.067 3.735 -1.943 1.00 0.00 H new ATOM 0 H5'' DT A 1 0.180 2.597 -2.412 1.00 0.00 H new ATOM 0 H4' DT A 1 1.381 4.529 -2.768 1.00 0.00 H new ATOM 0 H3' DT A 1 1.793 3.458 -0.057 1.00 0.00 H new ATOM 0 H2' DT A 1 1.658 5.560 1.095 1.00 0.00 H new ATOM 0 H2'' DT A 1 3.090 6.024 0.198 1.00 0.00 H new ATOM 0 HO5' DT A 1 -0.762 2.067 -0.348 1.00 0.00 H new ATOM 0 H1' DT A 1 1.821 7.223 -1.472 1.00 0.00 H new ATOM 0 H3 DT A 1 -0.024 10.706 0.680 1.00 0.00 H new ATOM 0 H71 DT A 1 -3.120 6.315 1.056 1.00 0.00 H new ATOM 0 H72 DT A 1 -2.813 6.942 2.694 1.00 0.00 H new ATOM 0 H73 DT A 1 -3.732 7.920 1.525 1.00 0.00 H new ATOM 0 H6 DT A 1 -0.886 6.005 0.529 1.00 0.00 H new ATOM 31 P DA A 2 4.064 5.321 -2.027 1.00 0.00 P ATOM 32 OP1 DA A 2 4.283 6.357 -0.993 1.00 0.00 O ATOM 33 OP2 DA A 2 3.385 5.673 -3.294 1.00 0.00 O ATOM 34 O5' DA A 2 5.485 4.655 -2.384 1.00 0.00 O ATOM 35 C5' DA A 2 6.705 5.295 -1.997 1.00 0.00 C ATOM 36 C4' DA A 2 7.595 4.371 -1.189 1.00 0.00 C ATOM 37 O4' DA A 2 7.335 4.557 0.186 1.00 0.00 O ATOM 38 C3' DA A 2 7.275 2.932 -1.529 1.00 0.00 C ATOM 39 O3' DA A 2 8.353 2.396 -2.261 1.00 0.00 O ATOM 40 C2' DA A 2 7.104 2.226 -0.183 1.00 0.00 C ATOM 41 C1' DA A 2 7.491 3.315 0.843 1.00 0.00 C ATOM 42 N9 DA A 2 6.628 3.256 1.987 1.00 0.00 N ATOM 43 C8 DA A 2 5.323 3.279 1.916 1.00 0.00 C ATOM 44 N7 DA A 2 4.699 3.237 3.061 1.00 0.00 N ATOM 45 C5 DA A 2 5.751 3.181 3.978 1.00 0.00 C ATOM 46 C6 DA A 2 5.798 3.119 5.380 1.00 0.00 C ATOM 47 N6 DA A 2 4.709 3.106 6.149 1.00 0.00 N ATOM 48 N1 DA A 2 7.015 3.074 5.952 1.00 0.00 N ATOM 49 C2 DA A 2 8.097 3.092 5.179 1.00 0.00 C ATOM 50 N3 DA A 2 8.181 3.148 3.858 1.00 0.00 N ATOM 51 C4 DA A 2 6.947 3.191 3.318 1.00 0.00 C ATOM 0 H5' DA A 2 6.478 6.185 -1.411 1.00 0.00 H new ATOM 0 H5'' DA A 2 7.239 5.627 -2.887 1.00 0.00 H new ATOM 0 H4' DA A 2 8.637 4.594 -1.418 1.00 0.00 H new ATOM 0 H3' DA A 2 6.377 2.819 -2.137 1.00 0.00 H new ATOM 0 H2' DA A 2 6.080 1.882 -0.037 1.00 0.00 H new ATOM 0 H2'' DA A 2 7.749 1.351 -0.103 1.00 0.00 H new ATOM 0 H1' DA A 2 8.513 3.174 1.194 1.00 0.00 H new ATOM 0 H8 DA A 2 4.797 3.329 0.974 1.00 0.00 H new ATOM 0 H61 DA A 2 4.802 3.060 7.164 1.00 0.00 H new ATOM 0 H62 DA A 2 3.783 3.142 5.723 1.00 0.00 H new ATOM 0 H2 DA A 2 9.041 3.056 5.702 1.00 0.00 H new ATOM 63 P DC A 3 8.119 1.413 -3.518 1.00 0.00 P ATOM 64 OP1 DC A 3 8.285 2.188 -4.767 1.00 0.00 O ATOM 65 OP2 DC A 3 6.899 0.611 -3.286 1.00 0.00 O ATOM 66 O5' DC A 3 9.400 0.492 -3.311 1.00 0.00 O ATOM 67 C5' DC A 3 10.295 0.926 -2.295 1.00 0.00 C ATOM 68 C4' DC A 3 10.277 0.002 -1.086 1.00 0.00 C ATOM 69 O4' DC A 3 9.078 0.195 -0.354 1.00 0.00 O ATOM 70 C3' DC A 3 10.305 -1.417 -1.585 1.00 0.00 C ATOM 71 O3' DC A 3 11.592 -1.978 -1.303 1.00 0.00 O ATOM 72 C2' DC A 3 9.207 -2.149 -0.792 1.00 0.00 C ATOM 73 C1' DC A 3 8.568 -1.058 0.092 1.00 0.00 C ATOM 74 N1 DC A 3 7.128 -1.083 -0.078 1.00 0.00 N ATOM 75 C2 DC A 3 6.311 -1.312 1.013 1.00 0.00 C ATOM 76 O2 DC A 3 6.799 -1.486 2.128 1.00 0.00 O ATOM 77 N3 DC A 3 4.965 -1.334 0.804 1.00 0.00 N ATOM 78 C4 DC A 3 4.462 -1.138 -0.425 1.00 0.00 C ATOM 79 N4 DC A 3 3.141 -1.166 -0.604 1.00 0.00 N ATOM 80 C5 DC A 3 5.325 -0.901 -1.544 1.00 0.00 C ATOM 81 C6 DC A 3 6.648 -0.885 -1.306 1.00 0.00 C ATOM 0 H5' DC A 3 10.028 1.936 -1.983 1.00 0.00 H new ATOM 0 H5'' DC A 3 11.306 0.974 -2.699 1.00 0.00 H new ATOM 0 H4' DC A 3 11.133 0.212 -0.445 1.00 0.00 H new ATOM 0 H3' DC A 3 10.133 -1.495 -2.659 1.00 0.00 H new ATOM 0 H2' DC A 3 8.471 -2.600 -1.458 1.00 0.00 H new ATOM 0 H2'' DC A 3 9.625 -2.954 -0.187 1.00 0.00 H new ATOM 0 H1' DC A 3 8.800 -1.221 1.145 1.00 0.00 H new ATOM 0 H41 DC A 3 2.749 -1.018 -1.534 1.00 0.00 H new ATOM 0 H42 DC A 3 2.522 -1.335 0.189 1.00 0.00 H new ATOM 0 H5 DC A 3 4.929 -0.742 -2.536 1.00 0.00 H new ATOM 0 H6 DC A 3 7.333 -0.709 -2.122 1.00 0.00 H new ATOM 93 P DG A 4 12.895 -1.437 -2.091 1.00 0.00 P ATOM 94 OP1 DG A 4 12.506 -0.223 -2.842 1.00 0.00 O ATOM 95 OP2 DG A 4 13.509 -2.579 -2.805 1.00 0.00 O ATOM 96 O5' DG A 4 13.891 -0.995 -0.901 1.00 0.00 O ATOM 97 C5' DG A 4 13.590 -1.330 0.454 1.00 0.00 C ATOM 98 C4' DG A 4 13.969 -2.698 0.795 1.00 0.00 C ATOM 99 O4' DG A 4 12.817 -3.503 0.663 1.00 0.00 O ATOM 100 C3' DG A 4 14.986 -3.156 -0.184 1.00 0.00 C ATOM 101 O3' DG A 4 16.304 -3.078 0.373 1.00 0.00 O ATOM 102 C2' DG A 4 14.581 -4.611 -0.430 1.00 0.00 C ATOM 103 C1' DG A 4 13.219 -4.785 0.277 1.00 0.00 C ATOM 104 N9 DG A 4 12.256 -5.371 -0.616 1.00 0.00 N ATOM 105 C8 DG A 4 11.824 -4.807 -1.715 1.00 0.00 C ATOM 106 N7 DG A 4 10.949 -5.494 -2.393 1.00 0.00 N ATOM 107 C5 DG A 4 10.803 -6.650 -1.626 1.00 0.00 C ATOM 108 C6 DG A 4 9.988 -7.798 -1.830 1.00 0.00 C ATOM 109 O6 DG A 4 9.214 -8.022 -2.758 1.00 0.00 O ATOM 110 N1 DG A 4 10.153 -8.723 -0.809 1.00 0.00 N ATOM 111 C2 DG A 4 10.994 -8.568 0.271 1.00 0.00 C ATOM 112 N2 DG A 4 11.013 -9.572 1.148 1.00 0.00 N ATOM 113 N3 DG A 4 11.763 -7.493 0.471 1.00 0.00 N ATOM 114 C4 DG A 4 11.614 -6.579 -0.518 1.00 0.00 C ATOM 0 H5' DG A 4 12.522 -1.200 0.627 1.00 0.00 H new ATOM 0 H5'' DG A 4 14.107 -0.638 1.118 1.00 0.00 H new ATOM 0 H4' DG A 4 14.369 -2.758 1.807 1.00 0.00 H new ATOM 0 H3' DG A 4 15.017 -2.554 -1.092 1.00 0.00 H new ATOM 0 H2' DG A 4 14.499 -4.821 -1.497 1.00 0.00 H new ATOM 0 H2'' DG A 4 15.324 -5.299 -0.026 1.00 0.00 H new ATOM 0 HO3' DG A 4 16.958 -3.386 -0.289 1.00 0.00 H new ATOM 0 H1' DG A 4 13.300 -5.451 1.136 1.00 0.00 H new ATOM 0 H8 DG A 4 12.170 -3.836 -2.038 1.00 0.00 H new ATOM 0 H1 DG A 4 9.609 -9.584 -0.862 1.00 0.00 H new ATOM 0 H21 DG A 4 11.615 -9.520 1.970 1.00 0.00 H new ATOM 0 H22 DG A 4 10.426 -10.392 0.997 1.00 0.00 H new TER 127 DG A 4