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 32:sc= 0.0566 USER MOD Single : A 4 DG O3' : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 O5' DT A 1 -0.004 7.238 -1.568 1.00 0.00 O ATOM 2 C5' DT A 1 1.247 7.653 -2.126 1.00 0.00 C ATOM 3 C4' DT A 1 2.434 7.187 -1.246 1.00 0.00 C ATOM 4 O4' DT A 1 2.152 7.416 0.139 1.00 0.00 O ATOM 5 C3' DT A 1 2.595 5.679 -1.431 1.00 0.00 C ATOM 6 O3' DT A 1 3.826 5.427 -2.118 1.00 0.00 O ATOM 7 C2' DT A 1 2.697 5.102 0.003 1.00 0.00 C ATOM 8 C1' DT A 1 2.784 6.393 0.910 1.00 0.00 C ATOM 9 N1 DT A 1 2.074 6.184 2.160 1.00 0.00 N ATOM 10 C2 DT A 1 2.787 5.927 3.313 1.00 0.00 C ATOM 11 O2 DT A 1 4.014 5.856 3.329 1.00 0.00 O ATOM 12 N3 DT A 1 2.025 5.749 4.455 1.00 0.00 N ATOM 13 C4 DT A 1 0.642 5.809 4.524 1.00 0.00 C ATOM 14 O4 DT A 1 0.057 5.638 5.591 1.00 0.00 O ATOM 15 C5 DT A 1 0.007 6.084 3.252 1.00 0.00 C ATOM 16 C7 DT A 1 -1.513 6.182 3.175 1.00 0.00 C ATOM 17 C6 DT A 1 0.753 6.257 2.138 1.00 0.00 C ATOM 0 H5' DT A 1 1.264 8.739 -2.220 1.00 0.00 H new ATOM 0 H5'' DT A 1 1.353 7.245 -3.131 1.00 0.00 H new ATOM 0 H4' DT A 1 3.329 7.736 -1.536 1.00 0.00 H new ATOM 0 H3' DT A 1 1.774 5.240 -1.998 1.00 0.00 H new ATOM 0 H2' DT A 1 1.829 4.492 0.254 1.00 0.00 H new ATOM 0 H2'' DT A 1 3.576 4.468 0.120 1.00 0.00 H new ATOM 0 HO5' DT A 1 0.063 7.224 -0.590 1.00 0.00 H new ATOM 0 H1' DT A 1 3.811 6.648 1.174 1.00 0.00 H new ATOM 0 H3 DT A 1 2.526 5.557 5.323 1.00 0.00 H new ATOM 0 H71 DT A 1 -1.793 6.871 2.379 1.00 0.00 H new ATOM 0 H72 DT A 1 -1.931 5.197 2.966 1.00 0.00 H new ATOM 0 H73 DT A 1 -1.903 6.548 4.125 1.00 0.00 H new ATOM 0 H6 DT A 1 0.256 6.461 1.201 1.00 0.00 H new ATOM 31 P DA A 2 3.945 4.208 -3.166 1.00 0.00 P ATOM 32 OP1 DA A 2 4.800 4.649 -4.291 1.00 0.00 O ATOM 33 OP2 DA A 2 2.584 3.690 -3.430 1.00 0.00 O ATOM 34 O5' DA A 2 4.753 3.096 -2.325 1.00 0.00 O ATOM 35 C5' DA A 2 5.752 3.479 -1.376 1.00 0.00 C ATOM 36 C4' DA A 2 5.812 2.504 -0.198 1.00 0.00 C ATOM 37 O4' DA A 2 4.565 2.511 0.477 1.00 0.00 O ATOM 38 C3' DA A 2 6.067 1.115 -0.725 1.00 0.00 C ATOM 39 O3' DA A 2 7.239 0.586 -0.142 1.00 0.00 O ATOM 40 C2' DA A 2 4.847 0.291 -0.342 1.00 0.00 C ATOM 41 C1' DA A 2 4.045 1.190 0.577 1.00 0.00 C ATOM 42 N9 DA A 2 2.641 1.174 0.213 1.00 0.00 N ATOM 43 C8 DA A 2 2.154 1.206 -1.029 1.00 0.00 C ATOM 44 N7 DA A 2 0.853 1.207 -1.109 1.00 0.00 N ATOM 45 C5 DA A 2 0.457 1.171 0.229 1.00 0.00 C ATOM 46 C6 DA A 2 -0.802 1.154 0.852 1.00 0.00 C ATOM 47 N6 DA A 2 -1.952 1.170 0.178 1.00 0.00 N ATOM 48 N1 DA A 2 -0.822 1.119 2.196 1.00 0.00 N ATOM 49 C2 DA A 2 0.328 1.104 2.863 1.00 0.00 C ATOM 50 N3 DA A 2 1.567 1.116 2.393 1.00 0.00 N ATOM 51 C4 DA A 2 1.553 1.151 1.045 1.00 0.00 C ATOM 0 H5' DA A 2 5.539 4.483 -1.008 1.00 0.00 H new ATOM 0 H5'' DA A 2 6.725 3.519 -1.866 1.00 0.00 H new ATOM 0 H4' DA A 2 6.608 2.801 0.485 1.00 0.00 H new ATOM 0 H3' DA A 2 6.217 1.110 -1.805 1.00 0.00 H new ATOM 0 H2' DA A 2 4.269 0.008 -1.222 1.00 0.00 H new ATOM 0 H2'' DA A 2 5.135 -0.632 0.161 1.00 0.00 H new ATOM 0 H1' DA A 2 4.126 0.832 1.603 1.00 0.00 H new ATOM 0 H8 DA A 2 2.790 1.229 -1.902 1.00 0.00 H new ATOM 0 H61 DA A 2 -2.839 1.156 0.682 1.00 0.00 H new ATOM 0 H62 DA A 2 -1.945 1.196 -0.842 1.00 0.00 H new ATOM 0 H2 DA A 2 0.240 1.078 3.939 1.00 0.00 H new ATOM 63 P DC A 3 8.676 1.147 -0.607 1.00 0.00 P ATOM 64 OP1 DC A 3 8.515 2.543 -1.072 1.00 0.00 O ATOM 65 OP2 DC A 3 9.323 0.138 -1.473 1.00 0.00 O ATOM 66 O5' DC A 3 9.419 1.162 0.801 1.00 0.00 O ATOM 67 C5' DC A 3 8.620 0.849 1.929 1.00 0.00 C ATOM 68 C4' DC A 3 8.487 -0.659 2.114 1.00 0.00 C ATOM 69 O4' DC A 3 7.240 -1.130 1.620 1.00 0.00 O ATOM 70 C3' DC A 3 9.545 -1.341 1.325 1.00 0.00 C ATOM 71 O3' DC A 3 10.715 -1.527 2.129 1.00 0.00 O ATOM 72 C2' DC A 3 8.919 -2.678 0.985 1.00 0.00 C ATOM 73 C1' DC A 3 7.409 -2.502 1.273 1.00 0.00 C ATOM 74 N1 DC A 3 6.604 -2.850 0.101 1.00 0.00 N ATOM 75 C2 DC A 3 5.561 -3.746 0.253 1.00 0.00 C ATOM 76 O2 DC A 3 5.326 -4.239 1.354 1.00 0.00 O ATOM 77 N3 DC A 3 4.818 -4.057 -0.845 1.00 0.00 N ATOM 78 C4 DC A 3 5.093 -3.508 -2.038 1.00 0.00 C ATOM 79 N4 DC A 3 4.351 -3.832 -3.096 1.00 0.00 N ATOM 80 C5 DC A 3 6.175 -2.581 -2.187 1.00 0.00 C ATOM 81 C6 DC A 3 6.897 -2.291 -1.080 1.00 0.00 C ATOM 0 H5' DC A 3 7.631 1.291 1.810 1.00 0.00 H new ATOM 0 H5'' DC A 3 9.061 1.290 2.823 1.00 0.00 H new ATOM 0 H4' DC A 3 8.570 -0.871 3.180 1.00 0.00 H new ATOM 0 H3' DC A 3 9.858 -0.780 0.444 1.00 0.00 H new ATOM 0 H2' DC A 3 9.093 -2.941 -0.058 1.00 0.00 H new ATOM 0 H2'' DC A 3 9.345 -3.478 1.590 1.00 0.00 H new ATOM 0 H1' DC A 3 7.077 -3.161 2.075 1.00 0.00 H new ATOM 0 H41 DC A 3 4.553 -3.419 -4.007 1.00 0.00 H new ATOM 0 H42 DC A 3 3.581 -4.493 -2.995 1.00 0.00 H new ATOM 0 H5 DC A 3 6.405 -2.133 -3.142 1.00 0.00 H new ATOM 0 H6 DC A 3 7.722 -1.598 -1.150 1.00 0.00 H new ATOM 93 P DG A 4 11.729 -2.747 1.850 1.00 0.00 P ATOM 94 OP1 DG A 4 13.113 -2.238 1.970 1.00 0.00 O ATOM 95 OP2 DG A 4 11.301 -3.439 0.614 1.00 0.00 O ATOM 96 O5' DG A 4 11.440 -3.718 3.100 1.00 0.00 O ATOM 97 C5' DG A 4 10.590 -3.278 4.160 1.00 0.00 C ATOM 98 C4' DG A 4 11.381 -2.534 5.239 1.00 0.00 C ATOM 99 O4' DG A 4 12.296 -1.635 4.621 1.00 0.00 O ATOM 100 C3' DG A 4 10.418 -1.730 6.100 1.00 0.00 C ATOM 101 O3' DG A 4 10.346 -2.283 7.419 1.00 0.00 O ATOM 102 C2' DG A 4 11.013 -0.312 6.143 1.00 0.00 C ATOM 103 C1' DG A 4 12.278 -0.365 5.273 1.00 0.00 C ATOM 104 N9 DG A 4 12.239 0.684 4.287 1.00 0.00 N ATOM 105 C8 DG A 4 11.429 0.711 3.246 1.00 0.00 C ATOM 106 N7 DG A 4 11.550 1.752 2.472 1.00 0.00 N ATOM 107 C5 DG A 4 12.561 2.487 3.093 1.00 0.00 C ATOM 108 C6 DG A 4 13.151 3.729 2.732 1.00 0.00 C ATOM 109 O6 DG A 4 12.886 4.442 1.766 1.00 0.00 O ATOM 110 N1 DG A 4 14.135 4.103 3.636 1.00 0.00 N ATOM 111 C2 DG A 4 14.506 3.376 4.746 1.00 0.00 C ATOM 112 N2 DG A 4 15.476 3.905 5.492 1.00 0.00 N ATOM 113 N3 DG A 4 13.957 2.210 5.093 1.00 0.00 N ATOM 114 C4 DG A 4 12.994 1.829 4.221 1.00 0.00 C ATOM 0 H5' DG A 4 10.085 -4.136 4.604 1.00 0.00 H new ATOM 0 H5'' DG A 4 9.815 -2.625 3.759 1.00 0.00 H new ATOM 0 H4' DG A 4 11.923 -3.254 5.852 1.00 0.00 H new ATOM 0 H3' DG A 4 9.404 -1.738 5.699 1.00 0.00 H new ATOM 0 H2' DG A 4 10.304 0.422 5.759 1.00 0.00 H new ATOM 0 H2'' DG A 4 11.253 -0.019 7.165 1.00 0.00 H new ATOM 0 HO3' DG A 4 9.724 -1.755 7.962 1.00 0.00 H new ATOM 0 H1' DG A 4 13.170 -0.230 5.885 1.00 0.00 H new ATOM 0 H8 DG A 4 10.715 -0.075 3.049 1.00 0.00 H new ATOM 0 H1 DG A 4 14.621 4.984 3.466 1.00 0.00 H new ATOM 0 H21 DG A 4 15.799 3.419 6.328 1.00 0.00 H new ATOM 0 H22 DG A 4 15.895 4.796 5.226 1.00 0.00 H new TER 127 DG A 4