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= 0.0518 USER MOD Single : A 4 DG O3' : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 O5' DT A 1 0.040 7.334 -1.520 1.00 0.00 O ATOM 2 C5' DT A 1 1.312 7.699 -2.062 1.00 0.00 C ATOM 3 C4' DT A 1 2.469 7.186 -1.167 1.00 0.00 C ATOM 4 O4' DT A 1 2.164 7.404 0.215 1.00 0.00 O ATOM 5 C3' DT A 1 2.587 5.676 -1.369 1.00 0.00 C ATOM 6 O3' DT A 1 3.807 5.392 -2.061 1.00 0.00 O ATOM 7 C2' DT A 1 2.672 5.081 0.061 1.00 0.00 C ATOM 8 C1' DT A 1 2.757 6.359 0.987 1.00 0.00 C ATOM 9 N1 DT A 1 2.009 6.142 2.215 1.00 0.00 N ATOM 10 C2 DT A 1 2.682 5.843 3.380 1.00 0.00 C ATOM 11 O2 DT A 1 3.907 5.748 3.429 1.00 0.00 O ATOM 12 N3 DT A 1 1.885 5.655 4.496 1.00 0.00 N ATOM 13 C4 DT A 1 0.501 5.743 4.527 1.00 0.00 C ATOM 14 O4 DT A 1 -0.118 5.557 5.573 1.00 0.00 O ATOM 15 C5 DT A 1 -0.090 6.062 3.246 1.00 0.00 C ATOM 16 C7 DT A 1 -1.607 6.192 3.128 1.00 0.00 C ATOM 17 C6 DT A 1 0.690 6.245 2.159 1.00 0.00 C ATOM 0 H5' DT A 1 1.373 8.783 -2.155 1.00 0.00 H new ATOM 0 H5'' DT A 1 1.415 7.287 -3.066 1.00 0.00 H new ATOM 0 H4' DT A 1 3.386 7.711 -1.433 1.00 0.00 H new ATOM 0 H3' DT A 1 1.754 5.268 -1.942 1.00 0.00 H new ATOM 0 H2' DT A 1 1.798 4.473 0.295 1.00 0.00 H new ATOM 0 H2'' DT A 1 3.547 4.441 0.178 1.00 0.00 H new ATOM 0 HO5' DT A 1 0.096 7.310 -0.542 1.00 0.00 H new ATOM 0 H1' DT A 1 3.780 6.594 1.280 1.00 0.00 H new ATOM 0 H3 DT A 1 2.357 5.432 5.372 1.00 0.00 H new ATOM 0 H71 DT A 1 -1.851 6.907 2.342 1.00 0.00 H new ATOM 0 H72 DT A 1 -2.037 5.221 2.882 1.00 0.00 H new ATOM 0 H73 DT A 1 -2.017 6.541 4.076 1.00 0.00 H new ATOM 0 H6 DT A 1 0.223 6.483 1.214 1.00 0.00 H new ATOM 31 P DA A 2 3.862 4.227 -3.173 1.00 0.00 P ATOM 32 OP1 DA A 2 4.637 4.729 -4.330 1.00 0.00 O ATOM 33 OP2 DA A 2 2.489 3.711 -3.372 1.00 0.00 O ATOM 34 O5' DA A 2 4.731 3.083 -2.445 1.00 0.00 O ATOM 35 C5' DA A 2 5.804 3.435 -1.570 1.00 0.00 C ATOM 36 C4' DA A 2 5.858 2.521 -0.344 1.00 0.00 C ATOM 37 O4' DA A 2 4.620 2.591 0.343 1.00 0.00 O ATOM 38 C3' DA A 2 6.077 1.102 -0.800 1.00 0.00 C ATOM 39 O3' DA A 2 7.246 0.578 -0.209 1.00 0.00 O ATOM 40 C2' DA A 2 4.847 0.324 -0.352 1.00 0.00 C ATOM 41 C1' DA A 2 4.077 1.287 0.527 1.00 0.00 C ATOM 42 N9 DA A 2 2.669 1.272 0.181 1.00 0.00 N ATOM 43 C8 DA A 2 2.170 1.270 -1.057 1.00 0.00 C ATOM 44 N7 DA A 2 0.868 1.276 -1.124 1.00 0.00 N ATOM 45 C5 DA A 2 0.485 1.282 0.217 1.00 0.00 C ATOM 46 C6 DA A 2 -0.769 1.290 0.850 1.00 0.00 C ATOM 47 N6 DA A 2 -1.924 1.296 0.185 1.00 0.00 N ATOM 48 N1 DA A 2 -0.778 1.294 2.195 1.00 0.00 N ATOM 49 C2 DA A 2 0.377 1.291 2.853 1.00 0.00 C ATOM 50 N3 DA A 2 1.613 1.283 2.373 1.00 0.00 N ATOM 51 C4 DA A 2 1.588 1.279 1.025 1.00 0.00 C ATOM 0 H5' DA A 2 5.686 4.470 -1.248 1.00 0.00 H new ATOM 0 H5'' DA A 2 6.749 3.375 -2.110 1.00 0.00 H new ATOM 0 H4' DA A 2 6.669 2.835 0.314 1.00 0.00 H new ATOM 0 H3' DA A 2 6.209 1.039 -1.880 1.00 0.00 H new ATOM 0 H2' DA A 2 4.249 0.004 -1.205 1.00 0.00 H new ATOM 0 H2'' DA A 2 5.126 -0.575 0.197 1.00 0.00 H new ATOM 0 H1' DA A 2 4.167 0.990 1.572 1.00 0.00 H new ATOM 0 H8 DA A 2 2.797 1.264 -1.936 1.00 0.00 H new ATOM 0 H61 DA A 2 -2.807 1.302 0.696 1.00 0.00 H new ATOM 0 H62 DA A 2 -1.925 1.295 -0.835 1.00 0.00 H new ATOM 0 H2 DA A 2 0.297 1.296 3.930 1.00 0.00 H new ATOM 63 P DC A 3 8.685 1.054 -0.757 1.00 0.00 P ATOM 64 OP1 DC A 3 8.551 2.417 -1.321 1.00 0.00 O ATOM 65 OP2 DC A 3 9.270 -0.039 -1.566 1.00 0.00 O ATOM 66 O5' DC A 3 9.470 1.147 0.623 1.00 0.00 O ATOM 67 C5' DC A 3 8.699 0.938 1.793 1.00 0.00 C ATOM 68 C4' DC A 3 8.527 -0.547 2.085 1.00 0.00 C ATOM 69 O4' DC A 3 7.254 -1.009 1.659 1.00 0.00 O ATOM 70 C3' DC A 3 9.543 -1.314 1.318 1.00 0.00 C ATOM 71 O3' DC A 3 10.730 -1.483 2.101 1.00 0.00 O ATOM 72 C2' DC A 3 8.868 -2.651 1.091 1.00 0.00 C ATOM 73 C1' DC A 3 7.369 -2.404 1.394 1.00 0.00 C ATOM 74 N1 DC A 3 6.528 -2.796 0.261 1.00 0.00 N ATOM 75 C2 DC A 3 5.452 -3.635 0.491 1.00 0.00 C ATOM 76 O2 DC A 3 5.218 -4.044 1.627 1.00 0.00 O ATOM 77 N3 DC A 3 4.675 -3.987 -0.571 1.00 0.00 N ATOM 78 C4 DC A 3 4.949 -3.530 -1.803 1.00 0.00 C ATOM 79 N4 DC A 3 4.171 -3.890 -2.823 1.00 0.00 N ATOM 80 C5 DC A 3 6.065 -2.662 -2.032 1.00 0.00 C ATOM 81 C6 DC A 3 6.820 -2.330 -0.960 1.00 0.00 C ATOM 0 H5' DC A 3 7.720 1.403 1.674 1.00 0.00 H new ATOM 0 H5'' DC A 3 9.182 1.424 2.641 1.00 0.00 H new ATOM 0 H4' DC A 3 8.634 -0.689 3.160 1.00 0.00 H new ATOM 0 H3' DC A 3 9.847 -0.823 0.393 1.00 0.00 H new ATOM 0 H2' DC A 3 9.011 -2.996 0.067 1.00 0.00 H new ATOM 0 H2'' DC A 3 9.281 -3.418 1.746 1.00 0.00 H new ATOM 0 H1' DC A 3 7.031 -3.001 2.241 1.00 0.00 H new ATOM 0 H41 DC A 3 4.371 -3.548 -3.763 1.00 0.00 H new ATOM 0 H42 DC A 3 3.375 -4.508 -2.664 1.00 0.00 H new ATOM 0 H5 DC A 3 6.294 -2.288 -3.019 1.00 0.00 H new ATOM 0 H6 DC A 3 7.672 -1.679 -1.091 1.00 0.00 H new ATOM 93 P DG A 4 11.683 -2.765 1.885 1.00 0.00 P ATOM 94 OP1 DG A 4 13.091 -2.323 1.999 1.00 0.00 O ATOM 95 OP2 DG A 4 11.228 -3.485 0.675 1.00 0.00 O ATOM 96 O5' DG A 4 11.329 -3.662 3.172 1.00 0.00 O ATOM 97 C5' DG A 4 10.595 -3.084 4.252 1.00 0.00 C ATOM 98 C4' DG A 4 11.523 -2.327 5.208 1.00 0.00 C ATOM 99 O4' DG A 4 12.558 -1.697 4.460 1.00 0.00 O ATOM 100 C3' DG A 4 10.736 -1.253 5.945 1.00 0.00 C ATOM 101 O3' DG A 4 10.602 -1.593 7.330 1.00 0.00 O ATOM 102 C2' DG A 4 11.572 0.029 5.786 1.00 0.00 C ATOM 103 C1' DG A 4 12.780 -0.365 4.924 1.00 0.00 C ATOM 104 N9 DG A 4 12.894 0.527 3.797 1.00 0.00 N ATOM 105 C8 DG A 4 12.065 0.560 2.773 1.00 0.00 C ATOM 106 N7 DG A 4 12.349 1.441 1.854 1.00 0.00 N ATOM 107 C5 DG A 4 13.504 2.047 2.350 1.00 0.00 C ATOM 108 C6 DG A 4 14.304 3.089 1.807 1.00 0.00 C ATOM 109 O6 DG A 4 14.142 3.697 0.751 1.00 0.00 O ATOM 110 N1 DG A 4 15.374 3.392 2.637 1.00 0.00 N ATOM 111 C2 DG A 4 15.643 2.771 3.837 1.00 0.00 C ATOM 112 N2 DG A 4 16.722 3.203 4.490 1.00 0.00 N ATOM 113 N3 DG A 4 14.897 1.791 4.355 1.00 0.00 N ATOM 114 C4 DG A 4 13.847 1.484 3.556 1.00 0.00 C ATOM 0 H5' DG A 4 10.067 -3.867 4.797 1.00 0.00 H new ATOM 0 H5'' DG A 4 9.839 -2.404 3.859 1.00 0.00 H new ATOM 0 H4' DG A 4 11.949 -3.031 5.923 1.00 0.00 H new ATOM 0 H3' DG A 4 9.727 -1.138 5.549 1.00 0.00 H new ATOM 0 H2' DG A 4 10.991 0.818 5.308 1.00 0.00 H new ATOM 0 H2'' DG A 4 11.891 0.411 6.756 1.00 0.00 H new ATOM 0 HO3' DG A 4 10.095 -0.892 7.791 1.00 0.00 H new ATOM 0 H1' DG A 4 13.700 -0.304 5.505 1.00 0.00 H new ATOM 0 H8 DG A 4 11.210 -0.096 2.700 1.00 0.00 H new ATOM 0 H1 DG A 4 16.010 4.131 2.336 1.00 0.00 H new ATOM 0 H21 DG A 4 16.978 2.785 5.385 1.00 0.00 H new ATOM 0 H22 DG A 4 17.292 3.951 4.095 1.00 0.00 H new TER 127 DG A 4