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 -0.022 7.247 -1.356 1.00 0.00 O ATOM 2 C5' DT A 1 1.191 7.611 -2.021 1.00 0.00 C ATOM 3 C4' DT A 1 2.431 7.148 -1.212 1.00 0.00 C ATOM 4 O4' DT A 1 2.228 7.381 0.187 1.00 0.00 O ATOM 5 C3' DT A 1 2.582 5.641 -1.402 1.00 0.00 C ATOM 6 O3' DT A 1 3.765 5.387 -2.165 1.00 0.00 O ATOM 7 C2' DT A 1 2.774 5.068 0.026 1.00 0.00 C ATOM 8 C1' DT A 1 2.902 6.361 0.925 1.00 0.00 C ATOM 9 N1 DT A 1 2.254 6.150 2.208 1.00 0.00 N ATOM 10 C2 DT A 1 3.019 5.879 3.324 1.00 0.00 C ATOM 11 O2 DT A 1 4.245 5.802 3.280 1.00 0.00 O ATOM 12 N3 DT A 1 2.311 5.699 4.499 1.00 0.00 N ATOM 13 C4 DT A 1 0.933 5.769 4.634 1.00 0.00 C ATOM 14 O4 DT A 1 0.397 5.593 5.726 1.00 0.00 O ATOM 15 C5 DT A 1 0.241 6.059 3.397 1.00 0.00 C ATOM 16 C7 DT A 1 -1.281 6.171 3.392 1.00 0.00 C ATOM 17 C6 DT A 1 0.934 6.234 2.251 1.00 0.00 C ATOM 0 H5' DT A 1 1.225 8.692 -2.157 1.00 0.00 H new ATOM 0 H5'' DT A 1 1.213 7.164 -3.015 1.00 0.00 H new ATOM 0 H4' DT A 1 3.308 7.696 -1.556 1.00 0.00 H new ATOM 0 H3' DT A 1 1.728 5.200 -1.915 1.00 0.00 H new ATOM 0 H2' DT A 1 1.928 4.451 0.328 1.00 0.00 H new ATOM 0 H2'' DT A 1 3.665 4.443 0.092 1.00 0.00 H new ATOM 0 HO5' DT A 1 -0.789 7.551 -1.885 1.00 0.00 H new ATOM 0 H1' DT A 1 3.940 6.620 1.135 1.00 0.00 H new ATOM 0 H3 DT A 1 2.851 5.497 5.341 1.00 0.00 H new ATOM 0 H71 DT A 1 -1.592 6.869 2.615 1.00 0.00 H new ATOM 0 H72 DT A 1 -1.717 5.192 3.196 1.00 0.00 H new ATOM 0 H73 DT A 1 -1.622 6.533 4.362 1.00 0.00 H new ATOM 0 H6 DT A 1 0.394 6.449 1.341 1.00 0.00 H new ATOM 31 P DA A 2 3.833 4.135 -3.176 1.00 0.00 P ATOM 32 OP1 DA A 2 4.546 4.565 -4.400 1.00 0.00 O ATOM 33 OP2 DA A 2 2.478 3.549 -3.279 1.00 0.00 O ATOM 34 O5' DA A 2 4.773 3.094 -2.384 1.00 0.00 O ATOM 35 C5' DA A 2 5.720 3.562 -1.421 1.00 0.00 C ATOM 36 C4' DA A 2 5.683 2.723 -0.141 1.00 0.00 C ATOM 37 O4' DA A 2 4.372 2.753 0.404 1.00 0.00 O ATOM 38 C3' DA A 2 6.025 1.296 -0.486 1.00 0.00 C ATOM 39 O3' DA A 2 7.154 0.875 0.251 1.00 0.00 O ATOM 40 C2' DA A 2 4.800 0.470 -0.121 1.00 0.00 C ATOM 41 C1' DA A 2 3.894 1.428 0.622 1.00 0.00 C ATOM 42 N9 DA A 2 2.531 1.293 0.151 1.00 0.00 N ATOM 43 C8 DA A 2 2.157 1.206 -1.126 1.00 0.00 C ATOM 44 N7 DA A 2 0.872 1.093 -1.316 1.00 0.00 N ATOM 45 C5 DA A 2 0.361 1.108 -0.017 1.00 0.00 C ATOM 46 C6 DA A 2 -0.942 1.023 0.496 1.00 0.00 C ATOM 47 N6 DA A 2 -2.024 0.901 -0.273 1.00 0.00 N ATOM 48 N1 DA A 2 -1.081 1.069 1.833 1.00 0.00 N ATOM 49 C2 DA A 2 0.002 1.191 2.594 1.00 0.00 C ATOM 50 N3 DA A 2 1.274 1.280 2.232 1.00 0.00 N ATOM 51 C4 DA A 2 1.378 1.231 0.889 1.00 0.00 C ATOM 0 H5' DA A 2 5.510 4.604 -1.180 1.00 0.00 H new ATOM 0 H5'' DA A 2 6.722 3.529 -1.849 1.00 0.00 H new ATOM 0 H4' DA A 2 6.395 3.123 0.581 1.00 0.00 H new ATOM 0 H3' DA A 2 6.273 1.183 -1.541 1.00 0.00 H new ATOM 0 H2' DA A 2 4.311 0.073 -1.011 1.00 0.00 H new ATOM 0 H2'' DA A 2 5.069 -0.383 0.502 1.00 0.00 H new ATOM 0 H1' DA A 2 3.902 1.204 1.689 1.00 0.00 H new ATOM 0 H8 DA A 2 2.865 1.228 -1.941 1.00 0.00 H new ATOM 0 H61 DA A 2 -2.949 0.843 0.153 1.00 0.00 H new ATOM 0 H62 DA A 2 -1.927 0.865 -1.288 1.00 0.00 H new ATOM 0 H2 DA A 2 -0.180 1.222 3.658 1.00 0.00 H new ATOM 63 P DC A 3 8.613 1.419 -0.163 1.00 0.00 P ATOM 64 OP1 DC A 3 8.464 2.741 -0.811 1.00 0.00 O ATOM 65 OP2 DC A 3 9.352 0.330 -0.841 1.00 0.00 O ATOM 66 O5' DC A 3 9.231 1.629 1.287 1.00 0.00 O ATOM 67 C5' DC A 3 8.344 1.430 2.375 1.00 0.00 C ATOM 68 C4' DC A 3 8.214 -0.048 2.723 1.00 0.00 C ATOM 69 O4' DC A 3 7.030 -0.600 2.174 1.00 0.00 O ATOM 70 C3' DC A 3 9.353 -0.786 2.125 1.00 0.00 C ATOM 71 O3' DC A 3 10.437 -0.867 3.058 1.00 0.00 O ATOM 72 C2' DC A 3 8.782 -2.168 1.885 1.00 0.00 C ATOM 73 C1' DC A 3 7.250 -1.997 2.009 1.00 0.00 C ATOM 74 N1 DC A 3 6.561 -2.496 0.818 1.00 0.00 N ATOM 75 C2 DC A 3 5.507 -3.379 0.980 1.00 0.00 C ATOM 76 O2 DC A 3 5.172 -3.741 2.105 1.00 0.00 O ATOM 77 N3 DC A 3 4.868 -3.825 -0.137 1.00 0.00 N ATOM 78 C4 DC A 3 5.251 -3.415 -1.356 1.00 0.00 C ATOM 79 N4 DC A 3 4.606 -3.866 -2.432 1.00 0.00 N ATOM 80 C5 DC A 3 6.342 -2.501 -1.515 1.00 0.00 C ATOM 81 C6 DC A 3 6.960 -2.076 -0.388 1.00 0.00 C ATOM 0 H5' DC A 3 7.363 1.834 2.125 1.00 0.00 H new ATOM 0 H5'' DC A 3 8.703 1.980 3.245 1.00 0.00 H new ATOM 0 H4' DC A 3 8.195 -0.136 3.809 1.00 0.00 H new ATOM 0 H3' DC A 3 9.743 -0.312 1.224 1.00 0.00 H new ATOM 0 H2' DC A 3 9.058 -2.543 0.900 1.00 0.00 H new ATOM 0 H2'' DC A 3 9.159 -2.883 2.616 1.00 0.00 H new ATOM 0 H1' DC A 3 6.856 -2.569 2.849 1.00 0.00 H new ATOM 0 H41 DC A 3 4.890 -3.560 -3.363 1.00 0.00 H new ATOM 0 H42 DC A 3 3.828 -4.517 -2.325 1.00 0.00 H new ATOM 0 H5 DC A 3 6.658 -2.165 -2.492 1.00 0.00 H new ATOM 0 H6 DC A 3 7.788 -1.387 -0.464 1.00 0.00 H new ATOM 93 P DG A 4 10.820 0.371 4.021 1.00 0.00 P ATOM 94 OP1 DG A 4 9.577 0.989 4.529 1.00 0.00 O ATOM 95 OP2 DG A 4 11.830 1.203 3.328 1.00 0.00 O ATOM 96 O5' DG A 4 11.539 -0.373 5.251 1.00 0.00 O ATOM 97 C5' DG A 4 10.953 -1.547 5.819 1.00 0.00 C ATOM 98 C4' DG A 4 11.789 -2.792 5.521 1.00 0.00 C ATOM 99 O4' DG A 4 11.713 -3.105 4.134 1.00 0.00 O ATOM 100 C3' DG A 4 13.238 -2.500 5.868 1.00 0.00 C ATOM 101 O3' DG A 4 13.622 -3.204 7.055 1.00 0.00 O ATOM 102 C2' DG A 4 14.042 -3.005 4.656 1.00 0.00 C ATOM 103 C1' DG A 4 12.997 -3.481 3.635 1.00 0.00 C ATOM 104 N9 DG A 4 13.228 -2.847 2.363 1.00 0.00 N ATOM 105 C8 DG A 4 13.014 -1.573 2.107 1.00 0.00 C ATOM 106 N7 DG A 4 13.281 -1.195 0.889 1.00 0.00 N ATOM 107 C5 DG A 4 13.724 -2.374 0.288 1.00 0.00 C ATOM 108 C6 DG A 4 14.166 -2.622 -1.041 1.00 0.00 C ATOM 109 O6 DG A 4 14.254 -1.824 -1.971 1.00 0.00 O ATOM 110 N1 DG A 4 14.520 -3.953 -1.217 1.00 0.00 N ATOM 111 C2 DG A 4 14.456 -4.923 -0.241 1.00 0.00 C ATOM 112 N2 DG A 4 14.842 -6.145 -0.607 1.00 0.00 N ATOM 113 N3 DG A 4 14.043 -4.699 1.010 1.00 0.00 N ATOM 114 C4 DG A 4 13.693 -3.405 1.199 1.00 0.00 C ATOM 0 H5' DG A 4 9.946 -1.680 5.423 1.00 0.00 H new ATOM 0 H5'' DG A 4 10.857 -1.422 6.898 1.00 0.00 H new ATOM 0 H4' DG A 4 11.412 -3.630 6.107 1.00 0.00 H new ATOM 0 H3' DG A 4 13.410 -1.442 6.064 1.00 0.00 H new ATOM 0 H2' DG A 4 14.663 -2.212 4.240 1.00 0.00 H new ATOM 0 H2'' DG A 4 14.711 -3.818 4.940 1.00 0.00 H new ATOM 0 HO3' DG A 4 14.559 -3.006 7.264 1.00 0.00 H new ATOM 0 H1' DG A 4 13.059 -4.560 3.496 1.00 0.00 H new ATOM 0 H8 DG A 4 12.643 -0.889 2.855 1.00 0.00 H new ATOM 0 H1 DG A 4 14.853 -4.234 -2.139 1.00 0.00 H new ATOM 0 H21 DG A 4 14.820 -6.910 0.067 1.00 0.00 H new ATOM 0 H22 DG A 4 15.160 -6.315 -1.561 1.00 0.00 H new TER 127 DG A 4