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= -0.599 USER MOD Single : A 4 DG O3' : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 O5' DT A 1 1.819 9.041 4.050 1.00 0.00 O ATOM 2 C5' DT A 1 2.729 10.046 3.596 1.00 0.00 C ATOM 3 C4' DT A 1 3.305 9.703 2.223 1.00 0.00 C ATOM 4 O4' DT A 1 4.646 10.186 2.140 1.00 0.00 O ATOM 5 C3' DT A 1 3.323 8.188 2.075 1.00 0.00 C ATOM 6 O3' DT A 1 2.501 7.835 0.959 1.00 0.00 O ATOM 7 C2' DT A 1 4.793 7.819 1.745 1.00 0.00 C ATOM 8 C1' DT A 1 5.513 9.205 1.567 1.00 0.00 C ATOM 9 N1 DT A 1 6.769 9.202 2.289 1.00 0.00 N ATOM 10 C2 DT A 1 7.962 9.136 1.600 1.00 0.00 C ATOM 11 O2 DT A 1 8.014 9.064 0.375 1.00 0.00 O ATOM 12 N3 DT A 1 9.101 9.158 2.388 1.00 0.00 N ATOM 13 C4 DT A 1 9.127 9.239 3.772 1.00 0.00 C ATOM 14 O4 DT A 1 10.193 9.253 4.382 1.00 0.00 O ATOM 15 C5 DT A 1 7.813 9.301 4.377 1.00 0.00 C ATOM 16 C7 DT A 1 7.680 9.410 5.892 1.00 0.00 C ATOM 17 C6 DT A 1 6.707 9.278 3.609 1.00 0.00 C ATOM 0 H5' DT A 1 3.541 10.154 4.315 1.00 0.00 H new ATOM 0 H5'' DT A 1 2.216 11.007 3.547 1.00 0.00 H new ATOM 0 H4' DT A 1 2.700 10.159 1.439 1.00 0.00 H new ATOM 0 H3' DT A 1 2.963 7.679 2.969 1.00 0.00 H new ATOM 0 H2' DT A 1 5.246 7.236 2.547 1.00 0.00 H new ATOM 0 H2'' DT A 1 4.858 7.218 0.838 1.00 0.00 H new ATOM 0 HO5' DT A 1 1.470 9.290 4.931 1.00 0.00 H new ATOM 0 H1' DT A 1 5.718 9.410 0.516 1.00 0.00 H new ATOM 0 H3 DT A 1 10.000 9.110 1.908 1.00 0.00 H new ATOM 0 H71 DT A 1 6.769 9.956 6.139 1.00 0.00 H new ATOM 0 H72 DT A 1 7.633 8.411 6.326 1.00 0.00 H new ATOM 0 H73 DT A 1 8.542 9.941 6.296 1.00 0.00 H new ATOM 0 H6 DT A 1 5.739 9.323 4.085 1.00 0.00 H new ATOM 31 P DA A 2 2.827 8.417 -0.505 1.00 0.00 P ATOM 32 OP1 DA A 2 3.576 9.683 -0.345 1.00 0.00 O ATOM 33 OP2 DA A 2 1.582 8.391 -1.304 1.00 0.00 O ATOM 34 O5' DA A 2 3.831 7.308 -1.098 1.00 0.00 O ATOM 35 C5' DA A 2 3.576 5.918 -0.886 1.00 0.00 C ATOM 36 C4' DA A 2 4.875 5.134 -0.672 1.00 0.00 C ATOM 37 O4' DA A 2 5.387 5.391 0.629 1.00 0.00 O ATOM 38 C3' DA A 2 4.592 3.682 -0.800 1.00 0.00 C ATOM 39 O3' DA A 2 5.376 3.137 -1.843 1.00 0.00 O ATOM 40 C2' DA A 2 4.985 3.025 0.508 1.00 0.00 C ATOM 41 C1' DA A 2 5.475 4.183 1.389 1.00 0.00 C ATOM 42 N9 DA A 2 4.659 4.265 2.571 1.00 0.00 N ATOM 43 C8 DA A 2 3.329 4.252 2.621 1.00 0.00 C ATOM 44 N7 DA A 2 2.828 4.318 3.826 1.00 0.00 N ATOM 45 C5 DA A 2 3.969 4.377 4.631 1.00 0.00 C ATOM 46 C6 DA A 2 4.164 4.459 6.019 1.00 0.00 C ATOM 47 N6 DA A 2 3.164 4.500 6.899 1.00 0.00 N ATOM 48 N1 DA A 2 5.438 4.496 6.457 1.00 0.00 N ATOM 49 C2 DA A 2 6.428 4.454 5.568 1.00 0.00 C ATOM 50 N3 DA A 2 6.367 4.379 4.258 1.00 0.00 N ATOM 51 C4 DA A 2 5.089 4.345 3.855 1.00 0.00 C ATOM 0 H5' DA A 2 3.041 5.510 -1.744 1.00 0.00 H new ATOM 0 H5'' DA A 2 2.928 5.794 -0.018 1.00 0.00 H new ATOM 0 H4' DA A 2 5.608 5.443 -1.417 1.00 0.00 H new ATOM 0 H3' DA A 2 3.538 3.515 -1.022 1.00 0.00 H new ATOM 0 H2' DA A 2 4.139 2.510 0.963 1.00 0.00 H new ATOM 0 H2'' DA A 2 5.768 2.281 0.359 1.00 0.00 H new ATOM 0 H1' DA A 2 6.508 4.022 1.698 1.00 0.00 H new ATOM 0 H8 DA A 2 2.713 4.192 1.736 1.00 0.00 H new ATOM 0 H61 DA A 2 3.365 4.560 7.897 1.00 0.00 H new ATOM 0 H62 DA A 2 2.197 4.472 6.574 1.00 0.00 H new ATOM 0 H2 DA A 2 7.424 4.486 5.983 1.00 0.00 H new ATOM 63 P DC A 3 5.402 3.731 -3.338 1.00 0.00 P ATOM 64 OP1 DC A 3 5.439 5.209 -3.271 1.00 0.00 O ATOM 65 OP2 DC A 3 4.384 3.032 -4.154 1.00 0.00 O ATOM 66 O5' DC A 3 6.848 3.192 -3.735 1.00 0.00 O ATOM 67 C5' DC A 3 7.744 3.028 -2.644 1.00 0.00 C ATOM 68 C4' DC A 3 7.720 1.620 -2.040 1.00 0.00 C ATOM 69 O4' DC A 3 6.729 1.553 -1.017 1.00 0.00 O ATOM 70 C3' DC A 3 7.353 0.623 -3.109 1.00 0.00 C ATOM 71 O3' DC A 3 8.531 -0.036 -3.572 1.00 0.00 O ATOM 72 C2' DC A 3 6.463 -0.403 -2.371 1.00 0.00 C ATOM 73 C1' DC A 3 6.082 0.278 -1.027 1.00 0.00 C ATOM 74 N1 DC A 3 4.634 0.466 -0.970 1.00 0.00 N ATOM 75 C2 DC A 3 3.920 -0.027 0.107 1.00 0.00 C ATOM 76 O2 DC A 3 4.489 -0.666 0.991 1.00 0.00 O ATOM 77 N3 DC A 3 2.578 0.224 0.145 1.00 0.00 N ATOM 78 C4 DC A 3 1.991 0.930 -0.839 1.00 0.00 C ATOM 79 N4 DC A 3 0.680 1.167 -0.786 1.00 0.00 N ATOM 80 C5 DC A 3 2.762 1.424 -1.937 1.00 0.00 C ATOM 81 C6 DC A 3 4.045 1.161 -1.949 1.00 0.00 C ATOM 0 H5' DC A 3 7.495 3.752 -1.868 1.00 0.00 H new ATOM 0 H5'' DC A 3 8.756 3.254 -2.978 1.00 0.00 H new ATOM 0 H4' DC A 3 8.704 1.396 -1.628 1.00 0.00 H new ATOM 0 H3' DC A 3 6.863 1.084 -3.966 1.00 0.00 H new ATOM 0 H2' DC A 3 5.575 -0.646 -2.955 1.00 0.00 H new ATOM 0 H2'' DC A 3 6.998 -1.337 -2.201 1.00 0.00 H new ATOM 0 H1' DC A 3 6.387 -0.328 -0.174 1.00 0.00 H new ATOM 0 H41 DC A 3 0.228 1.701 -1.528 1.00 0.00 H new ATOM 0 H42 DC A 3 0.129 0.814 -0.003 1.00 0.00 H new ATOM 0 H5 DC A 3 2.302 1.995 -2.730 1.00 0.00 H new ATOM 0 H6 DC A 3 4.645 1.516 -2.774 1.00 0.00 H new ATOM 93 P DG A 4 9.649 0.751 -4.423 1.00 0.00 P ATOM 94 OP1 DG A 4 9.684 2.160 -3.976 1.00 0.00 O ATOM 95 OP2 DG A 4 9.461 0.429 -5.855 1.00 0.00 O ATOM 96 O5' DG A 4 10.983 0.028 -3.913 1.00 0.00 O ATOM 97 C5' DG A 4 10.972 -0.620 -2.642 1.00 0.00 C ATOM 98 C4' DG A 4 10.655 -2.111 -2.764 1.00 0.00 C ATOM 99 O4' DG A 4 9.293 -2.302 -3.109 1.00 0.00 O ATOM 100 C3' DG A 4 11.506 -2.717 -3.859 1.00 0.00 C ATOM 101 O3' DG A 4 12.608 -3.442 -3.300 1.00 0.00 O ATOM 102 C2' DG A 4 10.553 -3.669 -4.607 1.00 0.00 C ATOM 103 C1' DG A 4 9.169 -3.444 -3.956 1.00 0.00 C ATOM 104 N9 DG A 4 8.196 -3.165 -4.973 1.00 0.00 N ATOM 105 C8 DG A 4 8.204 -2.083 -5.712 1.00 0.00 C ATOM 106 N7 DG A 4 7.237 -1.992 -6.580 1.00 0.00 N ATOM 107 C5 DG A 4 6.517 -3.170 -6.368 1.00 0.00 C ATOM 108 C6 DG A 4 5.345 -3.663 -7.002 1.00 0.00 C ATOM 109 O6 DG A 4 4.693 -3.140 -7.904 1.00 0.00 O ATOM 110 N1 DG A 4 4.961 -4.889 -6.476 1.00 0.00 N ATOM 111 C2 DG A 4 5.621 -5.557 -5.466 1.00 0.00 C ATOM 112 N2 DG A 4 5.092 -6.724 -5.097 1.00 0.00 N ATOM 113 N3 DG A 4 6.723 -5.102 -4.864 1.00 0.00 N ATOM 114 C4 DG A 4 7.111 -3.904 -5.366 1.00 0.00 C ATOM 0 H5' DG A 4 10.233 -0.143 -1.998 1.00 0.00 H new ATOM 0 H5'' DG A 4 11.942 -0.493 -2.162 1.00 0.00 H new ATOM 0 H4' DG A 4 10.861 -2.587 -1.805 1.00 0.00 H new ATOM 0 H3' DG A 4 11.936 -1.961 -4.516 1.00 0.00 H new ATOM 0 H2' DG A 4 10.528 -3.445 -5.673 1.00 0.00 H new ATOM 0 H2'' DG A 4 10.872 -4.706 -4.506 1.00 0.00 H new ATOM 0 HO3' DG A 4 13.146 -3.828 -4.023 1.00 0.00 H new ATOM 0 H1' DG A 4 8.853 -4.326 -3.399 1.00 0.00 H new ATOM 0 H8 DG A 4 8.960 -1.319 -5.609 1.00 0.00 H new ATOM 0 H1 DG A 4 4.128 -5.329 -6.866 1.00 0.00 H new ATOM 0 H21 DG A 4 5.530 -7.271 -4.355 1.00 0.00 H new ATOM 0 H22 DG A 4 4.250 -7.070 -5.556 1.00 0.00 H new TER 127 DG A 4