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 5.843 10.474 0.614 1.00 0.00 O ATOM 2 C5' DT A 1 4.750 10.020 1.427 1.00 0.00 C ATOM 3 C4' DT A 1 5.136 8.772 2.220 1.00 0.00 C ATOM 4 O4' DT A 1 4.185 8.539 3.283 1.00 0.00 O ATOM 5 C3' DT A 1 5.164 7.544 1.318 1.00 0.00 C ATOM 6 O3' DT A 1 6.473 6.967 1.288 1.00 0.00 O ATOM 7 C2' DT A 1 4.164 6.572 1.901 1.00 0.00 C ATOM 8 C1' DT A 1 3.612 7.219 3.177 1.00 0.00 C ATOM 9 N1 DT A 1 2.143 7.297 3.121 1.00 0.00 N ATOM 10 C2 DT A 1 1.428 6.772 4.181 1.00 0.00 C ATOM 11 O2 DT A 1 1.979 6.253 5.149 1.00 0.00 O ATOM 12 N3 DT A 1 0.052 6.867 4.088 1.00 0.00 N ATOM 13 C4 DT A 1 -0.657 7.432 3.042 1.00 0.00 C ATOM 14 O4 DT A 1 -1.885 7.464 3.061 1.00 0.00 O ATOM 15 C5 DT A 1 0.178 7.953 1.983 1.00 0.00 C ATOM 16 C7 DT A 1 -0.471 8.605 0.767 1.00 0.00 C ATOM 17 C6 DT A 1 1.522 7.871 2.054 1.00 0.00 C ATOM 0 H5' DT A 1 3.889 9.801 0.795 1.00 0.00 H new ATOM 0 H5'' DT A 1 4.449 10.812 2.113 1.00 0.00 H new ATOM 0 H4' DT A 1 6.129 8.939 2.638 1.00 0.00 H new ATOM 0 H3' DT A 1 4.912 7.803 0.290 1.00 0.00 H new ATOM 0 H2' DT A 1 3.362 6.370 1.191 1.00 0.00 H new ATOM 0 H2'' DT A 1 4.639 5.617 2.126 1.00 0.00 H new ATOM 0 HO5' DT A 1 5.570 11.272 0.115 1.00 0.00 H new ATOM 0 H1' DT A 1 3.876 6.621 4.049 1.00 0.00 H new ATOM 0 H3 DT A 1 -0.491 6.485 4.862 1.00 0.00 H new ATOM 0 H71 DT A 1 0.194 9.370 0.366 1.00 0.00 H new ATOM 0 H72 DT A 1 -0.656 7.849 0.004 1.00 0.00 H new ATOM 0 H73 DT A 1 -1.415 9.063 1.061 1.00 0.00 H new ATOM 0 H6 DT A 1 2.119 8.269 1.247 1.00 0.00 H new ATOM 31 P DA A 2 7.221 6.568 2.657 1.00 0.00 P ATOM 32 OP1 DA A 2 6.316 6.878 3.786 1.00 0.00 O ATOM 33 OP2 DA A 2 8.585 7.142 2.624 1.00 0.00 O ATOM 34 O5' DA A 2 7.345 4.967 2.535 1.00 0.00 O ATOM 35 C5' DA A 2 7.415 4.154 3.709 1.00 0.00 C ATOM 36 C4' DA A 2 6.539 2.911 3.584 1.00 0.00 C ATOM 37 O4' DA A 2 5.279 3.237 2.952 1.00 0.00 O ATOM 38 C3' DA A 2 7.230 1.843 2.745 1.00 0.00 C ATOM 39 O3' DA A 2 7.353 0.622 3.481 1.00 0.00 O ATOM 40 C2' DA A 2 6.358 1.651 1.530 1.00 0.00 C ATOM 41 C1' DA A 2 5.066 2.398 1.798 1.00 0.00 C ATOM 42 N9 DA A 2 4.629 3.197 0.632 1.00 0.00 N ATOM 43 C8 DA A 2 5.355 3.788 -0.352 1.00 0.00 C ATOM 44 N7 DA A 2 4.710 4.435 -1.264 1.00 0.00 N ATOM 45 C5 DA A 2 3.386 4.263 -0.849 1.00 0.00 C ATOM 46 C6 DA A 2 2.165 4.699 -1.373 1.00 0.00 C ATOM 47 N6 DA A 2 2.068 5.433 -2.482 1.00 0.00 N ATOM 48 N1 DA A 2 1.047 4.349 -0.712 1.00 0.00 N ATOM 49 C2 DA A 2 1.122 3.614 0.399 1.00 0.00 C ATOM 50 N3 DA A 2 2.223 3.149 0.982 1.00 0.00 N ATOM 51 C4 DA A 2 3.329 3.511 0.302 1.00 0.00 C ATOM 0 H5' DA A 2 7.100 4.736 4.575 1.00 0.00 H new ATOM 0 H5'' DA A 2 8.449 3.855 3.885 1.00 0.00 H new ATOM 0 H4' DA A 2 6.365 2.534 4.592 1.00 0.00 H new ATOM 0 H3' DA A 2 8.241 2.142 2.468 1.00 0.00 H new ATOM 0 H2' DA A 2 6.849 2.036 0.636 1.00 0.00 H new ATOM 0 H2'' DA A 2 6.164 0.593 1.356 1.00 0.00 H new ATOM 0 H1' DA A 2 4.265 1.683 1.985 1.00 0.00 H new ATOM 0 H8 DA A 2 6.433 3.719 -0.371 1.00 0.00 H new ATOM 0 H61 DA A 2 1.152 5.725 -2.822 1.00 0.00 H new ATOM 0 H62 DA A 2 2.910 5.702 -2.991 1.00 0.00 H new ATOM 0 H2 DA A 2 0.185 3.370 0.878 1.00 0.00 H new ATOM 63 P DC A 3 8.631 -0.335 3.274 1.00 0.00 P ATOM 64 OP1 DC A 3 9.039 -0.856 4.597 1.00 0.00 O ATOM 65 OP2 DC A 3 9.612 0.380 2.427 1.00 0.00 O ATOM 66 O5' DC A 3 8.021 -1.554 2.417 1.00 0.00 O ATOM 67 C5' DC A 3 6.667 -1.973 2.610 1.00 0.00 C ATOM 68 C4' DC A 3 6.094 -2.609 1.347 1.00 0.00 C ATOM 69 O4' DC A 3 5.785 -1.597 0.362 1.00 0.00 O ATOM 70 C3' DC A 3 7.089 -3.586 0.735 1.00 0.00 C ATOM 71 O3' DC A 3 6.570 -4.919 0.760 1.00 0.00 O ATOM 72 C2' DC A 3 7.307 -3.123 -0.685 1.00 0.00 C ATOM 73 C1' DC A 3 6.437 -1.893 -0.891 1.00 0.00 C ATOM 74 N1 DC A 3 7.238 -0.748 -1.355 1.00 0.00 N ATOM 75 C2 DC A 3 6.774 -0.029 -2.446 1.00 0.00 C ATOM 76 O2 DC A 3 5.714 -0.339 -2.986 1.00 0.00 O ATOM 77 N3 DC A 3 7.521 1.020 -2.890 1.00 0.00 N ATOM 78 C4 DC A 3 8.673 1.345 -2.288 1.00 0.00 C ATOM 79 N4 DC A 3 9.382 2.377 -2.747 1.00 0.00 N ATOM 80 C5 DC A 3 9.150 0.602 -1.163 1.00 0.00 C ATOM 81 C6 DC A 3 8.397 -0.432 -0.735 1.00 0.00 C ATOM 0 H5' DC A 3 6.057 -1.116 2.896 1.00 0.00 H new ATOM 0 H5'' DC A 3 6.619 -2.687 3.432 1.00 0.00 H new ATOM 0 H4' DC A 3 5.185 -3.139 1.632 1.00 0.00 H new ATOM 0 H3' DC A 3 8.024 -3.604 1.294 1.00 0.00 H new ATOM 0 H2' DC A 3 8.357 -2.886 -0.856 1.00 0.00 H new ATOM 0 H2'' DC A 3 7.038 -3.908 -1.392 1.00 0.00 H new ATOM 0 H1' DC A 3 5.692 -2.088 -1.663 1.00 0.00 H new ATOM 0 H41 DC A 3 10.260 2.633 -2.296 1.00 0.00 H new ATOM 0 H42 DC A 3 9.046 2.910 -3.549 1.00 0.00 H new ATOM 0 H5 DC A 3 10.078 0.859 -0.674 1.00 0.00 H new ATOM 0 H6 DC A 3 8.724 -1.015 0.113 1.00 0.00 H new ATOM 93 P DG A 4 5.101 -5.231 0.180 1.00 0.00 P ATOM 94 OP1 DG A 4 4.718 -4.127 -0.728 1.00 0.00 O ATOM 95 OP2 DG A 4 4.223 -5.592 1.315 1.00 0.00 O ATOM 96 O5' DG A 4 5.344 -6.552 -0.708 1.00 0.00 O ATOM 97 C5' DG A 4 6.577 -6.747 -1.407 1.00 0.00 C ATOM 98 C4' DG A 4 7.095 -8.171 -1.237 1.00 0.00 C ATOM 99 O4' DG A 4 8.377 -8.330 -1.882 1.00 0.00 O ATOM 100 C3' DG A 4 7.254 -8.518 0.237 1.00 0.00 C ATOM 101 O3' DG A 4 6.320 -9.529 0.629 1.00 0.00 O ATOM 102 C2' DG A 4 8.670 -9.003 0.399 1.00 0.00 C ATOM 103 C1' DG A 4 9.337 -8.882 -0.960 1.00 0.00 C ATOM 104 N9 DG A 4 10.532 -8.042 -0.888 1.00 0.00 N ATOM 105 C8 DG A 4 10.707 -6.905 -0.211 1.00 0.00 C ATOM 106 N7 DG A 4 11.857 -6.323 -0.286 1.00 0.00 N ATOM 107 C5 DG A 4 12.553 -7.193 -1.132 1.00 0.00 C ATOM 108 C6 DG A 4 13.887 -7.124 -1.616 1.00 0.00 C ATOM 109 O6 DG A 4 14.737 -6.265 -1.389 1.00 0.00 O ATOM 110 N1 DG A 4 14.185 -8.201 -2.441 1.00 0.00 N ATOM 111 C2 DG A 4 13.312 -9.221 -2.765 1.00 0.00 C ATOM 112 N2 DG A 4 13.786 -10.168 -3.575 1.00 0.00 N ATOM 113 N3 DG A 4 12.055 -9.293 -2.314 1.00 0.00 N ATOM 114 C4 DG A 4 11.743 -8.253 -1.507 1.00 0.00 C ATOM 0 H5' DG A 4 7.321 -6.041 -1.038 1.00 0.00 H new ATOM 0 H5'' DG A 4 6.434 -6.535 -2.466 1.00 0.00 H new ATOM 0 H4' DG A 4 6.365 -8.838 -1.696 1.00 0.00 H new ATOM 0 H3' DG A 4 7.056 -7.653 0.870 1.00 0.00 H new ATOM 0 H2' DG A 4 9.199 -8.408 1.143 1.00 0.00 H new ATOM 0 H2'' DG A 4 8.687 -10.036 0.747 1.00 0.00 H new ATOM 0 HO3' DG A 4 6.442 -9.737 1.579 1.00 0.00 H new ATOM 0 H1' DG A 4 9.660 -9.866 -1.301 1.00 0.00 H new ATOM 0 H8 DG A 4 9.909 -6.484 0.383 1.00 0.00 H new ATOM 0 H1 DG A 4 15.123 -8.242 -2.839 1.00 0.00 H new ATOM 0 H21 DG A 4 13.190 -10.948 -3.851 1.00 0.00 H new ATOM 0 H22 DG A 4 14.745 -10.112 -3.918 1.00 0.00 H new TER 127 DG A 4