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= -0.74! USER MOD Single : A 4 DG O3' : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 O5' DT A 1 -0.119 5.674 0.093 1.00 0.00 O ATOM 2 C5' DT A 1 -0.108 6.365 -1.158 1.00 0.00 C ATOM 3 C4' DT A 1 1.303 6.856 -1.519 1.00 0.00 C ATOM 4 O4' DT A 1 1.481 8.192 -1.064 1.00 0.00 O ATOM 5 C3' DT A 1 2.327 5.980 -0.809 1.00 0.00 C ATOM 6 O3' DT A 1 3.103 5.291 -1.796 1.00 0.00 O ATOM 7 C2' DT A 1 3.267 6.976 -0.045 1.00 0.00 C ATOM 8 C1' DT A 1 2.831 8.382 -0.651 1.00 0.00 C ATOM 9 N1 DT A 1 2.850 9.444 0.352 1.00 0.00 N ATOM 10 C2 DT A 1 3.806 10.439 0.292 1.00 0.00 C ATOM 11 O2 DT A 1 4.752 10.399 -0.493 1.00 0.00 O ATOM 12 N3 DT A 1 3.623 11.491 1.179 1.00 0.00 N ATOM 13 C4 DT A 1 2.580 11.613 2.092 1.00 0.00 C ATOM 14 O4 DT A 1 2.500 12.590 2.833 1.00 0.00 O ATOM 15 C5 DT A 1 1.650 10.504 2.057 1.00 0.00 C ATOM 16 C7 DT A 1 0.374 10.523 2.896 1.00 0.00 C ATOM 17 C6 DT A 1 1.838 9.488 1.216 1.00 0.00 C ATOM 0 H5' DT A 1 -0.789 7.215 -1.111 1.00 0.00 H new ATOM 0 H5'' DT A 1 -0.476 5.704 -1.943 1.00 0.00 H new ATOM 0 H4' DT A 1 1.431 6.809 -2.600 1.00 0.00 H new ATOM 0 H3' DT A 1 1.860 5.254 -0.144 1.00 0.00 H new ATOM 0 H2' DT A 1 3.115 6.933 1.034 1.00 0.00 H new ATOM 0 H2'' DT A 1 4.320 6.763 -0.228 1.00 0.00 H new ATOM 0 HO5' DT A 1 -1.031 5.376 0.294 1.00 0.00 H new ATOM 0 H1' DT A 1 3.510 8.680 -1.450 1.00 0.00 H new ATOM 0 H3 DT A 1 4.314 12.241 1.160 1.00 0.00 H new ATOM 0 H71 DT A 1 -0.403 9.950 2.390 1.00 0.00 H new ATOM 0 H72 DT A 1 0.574 10.081 3.872 1.00 0.00 H new ATOM 0 H73 DT A 1 0.039 11.552 3.026 1.00 0.00 H new ATOM 0 H6 DT A 1 1.139 8.665 1.236 1.00 0.00 H new ATOM 31 P DA A 2 4.367 4.400 -1.354 1.00 0.00 P ATOM 32 OP1 DA A 2 4.007 2.973 -1.507 1.00 0.00 O ATOM 33 OP2 DA A 2 4.852 4.905 -0.052 1.00 0.00 O ATOM 34 O5' DA A 2 5.466 4.765 -2.471 1.00 0.00 O ATOM 35 C5' DA A 2 6.688 5.410 -2.100 1.00 0.00 C ATOM 36 C4' DA A 2 7.586 4.500 -1.282 1.00 0.00 C ATOM 37 O4' DA A 2 7.333 4.696 0.095 1.00 0.00 O ATOM 38 C3' DA A 2 7.273 3.056 -1.604 1.00 0.00 C ATOM 39 O3' DA A 2 8.352 2.526 -2.344 1.00 0.00 O ATOM 40 C2' DA A 2 7.119 2.365 -0.248 1.00 0.00 C ATOM 41 C1' DA A 2 7.530 3.461 0.758 1.00 0.00 C ATOM 42 N9 DA A 2 6.710 3.385 1.928 1.00 0.00 N ATOM 43 C8 DA A 2 5.405 3.422 1.902 1.00 0.00 C ATOM 44 N7 DA A 2 4.820 3.331 3.065 1.00 0.00 N ATOM 45 C5 DA A 2 5.903 3.223 3.942 1.00 0.00 C ATOM 46 C6 DA A 2 5.999 3.093 5.337 1.00 0.00 C ATOM 47 N6 DA A 2 4.938 3.048 6.144 1.00 0.00 N ATOM 48 N1 DA A 2 7.234 3.013 5.863 1.00 0.00 N ATOM 49 C2 DA A 2 8.288 3.060 5.054 1.00 0.00 C ATOM 50 N3 DA A 2 8.326 3.179 3.735 1.00 0.00 N ATOM 51 C4 DA A 2 7.074 3.257 3.241 1.00 0.00 C ATOM 0 H5' DA A 2 6.464 6.309 -1.526 1.00 0.00 H new ATOM 0 H5'' DA A 2 7.217 5.729 -2.998 1.00 0.00 H new ATOM 0 H4' DA A 2 8.625 4.730 -1.518 1.00 0.00 H new ATOM 0 H3' DA A 2 6.370 2.924 -2.200 1.00 0.00 H new ATOM 0 H2' DA A 2 6.095 2.030 -0.081 1.00 0.00 H new ATOM 0 H2'' DA A 2 7.759 1.486 -0.169 1.00 0.00 H new ATOM 0 H1' DA A 2 8.566 3.345 1.078 1.00 0.00 H new ATOM 0 H8 DA A 2 4.848 3.521 0.982 1.00 0.00 H new ATOM 0 H61 DA A 2 5.067 2.952 7.151 1.00 0.00 H new ATOM 0 H62 DA A 2 3.998 3.109 5.754 1.00 0.00 H new ATOM 0 H2 DA A 2 9.250 2.991 5.541 1.00 0.00 H new ATOM 63 P DC A 3 8.116 1.490 -3.555 1.00 0.00 P ATOM 64 OP1 DC A 3 8.396 2.182 -4.833 1.00 0.00 O ATOM 65 OP2 DC A 3 6.833 0.786 -3.349 1.00 0.00 O ATOM 66 O5' DC A 3 9.319 0.502 -3.232 1.00 0.00 O ATOM 67 C5' DC A 3 10.226 0.958 -2.235 1.00 0.00 C ATOM 68 C4' DC A 3 10.116 0.152 -0.947 1.00 0.00 C ATOM 69 O4' DC A 3 8.838 0.349 -0.360 1.00 0.00 O ATOM 70 C3' DC A 3 10.259 -1.301 -1.302 1.00 0.00 C ATOM 71 O3' DC A 3 11.494 -1.787 -0.766 1.00 0.00 O ATOM 72 C2' DC A 3 9.071 -2.006 -0.630 1.00 0.00 C ATOM 73 C1' DC A 3 8.323 -0.888 0.120 1.00 0.00 C ATOM 74 N1 DC A 3 6.909 -0.967 -0.182 1.00 0.00 N ATOM 75 C2 DC A 3 5.998 -1.201 0.832 1.00 0.00 C ATOM 76 O2 DC A 3 6.381 -1.350 1.990 1.00 0.00 O ATOM 77 N3 DC A 3 4.679 -1.256 0.496 1.00 0.00 N ATOM 78 C4 DC A 3 4.290 -1.087 -0.780 1.00 0.00 C ATOM 79 N4 DC A 3 2.994 -1.143 -1.083 1.00 0.00 N ATOM 80 C5 DC A 3 5.253 -0.846 -1.814 1.00 0.00 C ATOM 81 C6 DC A 3 6.546 -0.798 -1.450 1.00 0.00 C ATOM 0 H5' DC A 3 10.031 2.009 -2.022 1.00 0.00 H new ATOM 0 H5'' DC A 3 11.245 0.894 -2.616 1.00 0.00 H new ATOM 0 H4' DC A 3 10.887 0.467 -0.244 1.00 0.00 H new ATOM 0 H3' DC A 3 10.265 -1.474 -2.378 1.00 0.00 H new ATOM 0 H2' DC A 3 8.428 -2.487 -1.367 1.00 0.00 H new ATOM 0 H2'' DC A 3 9.408 -2.784 0.054 1.00 0.00 H new ATOM 0 H1' DC A 3 8.458 -0.980 1.198 1.00 0.00 H new ATOM 0 H41 DC A 3 2.690 -1.016 -2.048 1.00 0.00 H new ATOM 0 H42 DC A 3 2.306 -1.313 -0.350 1.00 0.00 H new ATOM 0 H5 DC A 3 4.952 -0.709 -2.842 1.00 0.00 H new ATOM 0 H6 DC A 3 7.303 -0.619 -2.200 1.00 0.00 H new ATOM 93 P DG A 4 12.894 -1.281 -1.388 1.00 0.00 P ATOM 94 OP1 DG A 4 12.612 -0.147 -2.296 1.00 0.00 O ATOM 95 OP2 DG A 4 13.626 -2.464 -1.894 1.00 0.00 O ATOM 96 O5' DG A 4 13.686 -0.712 -0.102 1.00 0.00 O ATOM 97 C5' DG A 4 13.270 -1.059 1.221 1.00 0.00 C ATOM 98 C4' DG A 4 13.736 -2.382 1.632 1.00 0.00 C ATOM 99 O4' DG A 4 12.677 -3.291 1.414 1.00 0.00 O ATOM 100 C3' DG A 4 14.882 -2.763 0.769 1.00 0.00 C ATOM 101 O3' DG A 4 16.123 -2.601 1.464 1.00 0.00 O ATOM 102 C2' DG A 4 14.609 -4.239 0.472 1.00 0.00 C ATOM 103 C1' DG A 4 13.226 -4.534 1.086 1.00 0.00 C ATOM 104 N9 DG A 4 12.393 -5.222 0.139 1.00 0.00 N ATOM 105 C8 DG A 4 11.975 -4.707 -0.990 1.00 0.00 C ATOM 106 N7 DG A 4 11.233 -5.487 -1.723 1.00 0.00 N ATOM 107 C5 DG A 4 11.168 -6.656 -0.964 1.00 0.00 C ATOM 108 C6 DG A 4 10.506 -7.888 -1.219 1.00 0.00 C ATOM 109 O6 DG A 4 9.826 -8.194 -2.196 1.00 0.00 O ATOM 110 N1 DG A 4 10.706 -8.795 -0.187 1.00 0.00 N ATOM 111 C2 DG A 4 11.449 -8.548 0.947 1.00 0.00 C ATOM 112 N2 DG A 4 11.525 -9.550 1.824 1.00 0.00 N ATOM 113 N3 DG A 4 12.074 -7.393 1.195 1.00 0.00 N ATOM 114 C4 DG A 4 11.889 -6.497 0.197 1.00 0.00 C ATOM 0 H5' DG A 4 12.182 -1.029 1.274 1.00 0.00 H new ATOM 0 H5'' DG A 4 13.644 -0.313 1.922 1.00 0.00 H new ATOM 0 H4' DG A 4 14.041 -2.387 2.678 1.00 0.00 H new ATOM 0 H3' DG A 4 14.968 -2.151 -0.129 1.00 0.00 H new ATOM 0 H2' DG A 4 14.611 -4.430 -0.601 1.00 0.00 H new ATOM 0 H2'' DG A 4 15.377 -4.876 0.911 1.00 0.00 H new ATOM 0 HO3' DG A 4 16.863 -2.860 0.876 1.00 0.00 H new ATOM 0 H1' DG A 4 13.306 -5.176 1.963 1.00 0.00 H new ATOM 0 H8 DG A 4 12.229 -3.702 -1.293 1.00 0.00 H new ATOM 0 H1 DG A 4 10.270 -9.713 -0.275 1.00 0.00 H new ATOM 0 H21 DG A 4 12.059 -9.435 2.685 1.00 0.00 H new ATOM 0 H22 DG A 4 11.049 -10.432 1.633 1.00 0.00 H new TER 127 DG A 4