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 -101:sc= -0.479 USER MOD Single : A 4 DG O3' : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 O5' DT A 1 0.693 6.369 0.113 1.00 0.00 O ATOM 2 C5' DT A 1 0.986 7.656 -0.439 1.00 0.00 C ATOM 3 C4' DT A 1 2.437 8.072 -0.152 1.00 0.00 C ATOM 4 O4' DT A 1 2.493 8.838 1.046 1.00 0.00 O ATOM 5 C3' DT A 1 3.276 6.817 0.056 1.00 0.00 C ATOM 6 O3' DT A 1 4.270 6.758 -0.974 1.00 0.00 O ATOM 7 C2' DT A 1 3.995 7.024 1.432 1.00 0.00 C ATOM 8 C1' DT A 1 3.708 8.560 1.735 1.00 0.00 C ATOM 9 N1 DT A 1 3.485 8.803 3.159 1.00 0.00 N ATOM 10 C2 DT A 1 4.427 9.484 3.904 1.00 0.00 C ATOM 11 O2 DT A 1 5.532 9.783 3.457 1.00 0.00 O ATOM 12 N3 DT A 1 4.038 9.808 5.196 1.00 0.00 N ATOM 13 C4 DT A 1 2.807 9.513 5.774 1.00 0.00 C ATOM 14 O4 DT A 1 2.555 9.848 6.929 1.00 0.00 O ATOM 15 C5 DT A 1 1.912 8.797 4.891 1.00 0.00 C ATOM 16 C7 DT A 1 0.473 8.496 5.302 1.00 0.00 C ATOM 17 C6 DT A 1 2.296 8.471 3.657 1.00 0.00 C ATOM 0 H5' DT A 1 0.304 8.397 -0.021 1.00 0.00 H new ATOM 0 H5'' DT A 1 0.817 7.639 -1.516 1.00 0.00 H new ATOM 0 H4' DT A 1 2.812 8.660 -0.989 1.00 0.00 H new ATOM 0 H3' DT A 1 2.677 5.907 0.033 1.00 0.00 H new ATOM 0 H2' DT A 1 3.588 6.374 2.206 1.00 0.00 H new ATOM 0 H2'' DT A 1 5.063 6.814 1.369 1.00 0.00 H new ATOM 0 HO5' DT A 1 0.725 5.694 -0.596 1.00 0.00 H new ATOM 0 H1' DT A 1 4.552 9.177 1.428 1.00 0.00 H new ATOM 0 H3 DT A 1 4.715 10.307 5.774 1.00 0.00 H new ATOM 0 H71 DT A 1 -0.159 8.461 4.415 1.00 0.00 H new ATOM 0 H72 DT A 1 0.434 7.534 5.813 1.00 0.00 H new ATOM 0 H73 DT A 1 0.115 9.278 5.972 1.00 0.00 H new ATOM 0 H6 DT A 1 1.613 7.913 3.034 1.00 0.00 H new ATOM 31 P DA A 2 4.101 5.746 -2.215 1.00 0.00 P ATOM 32 OP1 DA A 2 4.249 6.521 -3.468 1.00 0.00 O ATOM 33 OP2 DA A 2 2.886 4.933 -1.990 1.00 0.00 O ATOM 34 O5' DA A 2 5.385 4.786 -2.064 1.00 0.00 O ATOM 35 C5' DA A 2 6.693 5.343 -1.914 1.00 0.00 C ATOM 36 C4' DA A 2 7.619 4.415 -1.156 1.00 0.00 C ATOM 37 O4' DA A 2 7.408 4.584 0.228 1.00 0.00 O ATOM 38 C3' DA A 2 7.297 2.980 -1.506 1.00 0.00 C ATOM 39 O3' DA A 2 8.365 2.459 -2.264 1.00 0.00 O ATOM 40 C2' DA A 2 7.153 2.261 -0.164 1.00 0.00 C ATOM 41 C1' DA A 2 7.569 3.334 0.866 1.00 0.00 C ATOM 42 N9 DA A 2 6.719 3.261 2.013 1.00 0.00 N ATOM 43 C8 DA A 2 5.417 3.339 1.948 1.00 0.00 C ATOM 44 N7 DA A 2 4.794 3.256 3.091 1.00 0.00 N ATOM 45 C5 DA A 2 5.845 3.107 3.998 1.00 0.00 C ATOM 46 C6 DA A 2 5.894 2.962 5.395 1.00 0.00 C ATOM 47 N6 DA A 2 4.807 2.945 6.165 1.00 0.00 N ATOM 48 N1 DA A 2 7.109 2.839 5.958 1.00 0.00 N ATOM 49 C2 DA A 2 8.190 2.858 5.182 1.00 0.00 C ATOM 50 N3 DA A 2 8.273 2.988 3.866 1.00 0.00 N ATOM 51 C4 DA A 2 7.040 3.109 3.334 1.00 0.00 C ATOM 0 H5' DA A 2 6.624 6.295 -1.388 1.00 0.00 H new ATOM 0 H5'' DA A 2 7.114 5.552 -2.898 1.00 0.00 H new ATOM 0 H4' DA A 2 8.651 4.645 -1.420 1.00 0.00 H new ATOM 0 H3' DA A 2 6.389 2.867 -2.098 1.00 0.00 H new ATOM 0 H2' DA A 2 6.131 1.921 0.001 1.00 0.00 H new ATOM 0 H2'' DA A 2 7.795 1.382 -0.109 1.00 0.00 H new ATOM 0 H1' DA A 2 8.597 3.188 1.198 1.00 0.00 H new ATOM 0 H8 DA A 2 4.892 3.464 1.012 1.00 0.00 H new ATOM 0 H61 DA A 2 4.899 2.837 7.175 1.00 0.00 H new ATOM 0 H62 DA A 2 3.883 3.040 5.744 1.00 0.00 H new ATOM 0 H2 DA A 2 9.133 2.753 5.698 1.00 0.00 H new ATOM 63 P DC A 3 8.109 1.453 -3.498 1.00 0.00 P ATOM 64 OP1 DC A 3 8.299 2.196 -4.765 1.00 0.00 O ATOM 65 OP2 DC A 3 6.868 0.689 -3.255 1.00 0.00 O ATOM 66 O5' DC A 3 9.366 0.507 -3.266 1.00 0.00 O ATOM 67 C5' DC A 3 10.274 0.949 -2.265 1.00 0.00 C ATOM 68 C4' DC A 3 10.220 0.077 -1.021 1.00 0.00 C ATOM 69 O4' DC A 3 8.988 0.275 -0.343 1.00 0.00 O ATOM 70 C3' DC A 3 10.289 -1.358 -1.462 1.00 0.00 C ATOM 71 O3' DC A 3 11.577 -1.880 -1.122 1.00 0.00 O ATOM 72 C2' DC A 3 9.181 -2.081 -0.675 1.00 0.00 C ATOM 73 C1' DC A 3 8.491 -0.970 0.142 1.00 0.00 C ATOM 74 N1 DC A 3 7.060 -1.035 -0.076 1.00 0.00 N ATOM 75 C2 DC A 3 6.210 -1.267 0.991 1.00 0.00 C ATOM 76 O2 DC A 3 6.662 -1.417 2.124 1.00 0.00 O ATOM 77 N3 DC A 3 4.873 -1.322 0.735 1.00 0.00 N ATOM 78 C4 DC A 3 4.408 -1.153 -0.515 1.00 0.00 C ATOM 79 N4 DC A 3 3.095 -1.213 -0.740 1.00 0.00 N ATOM 80 C5 DC A 3 5.306 -0.914 -1.605 1.00 0.00 C ATOM 81 C6 DC A 3 6.620 -0.867 -1.321 1.00 0.00 C ATOM 0 H5' DC A 3 10.043 1.980 -1.995 1.00 0.00 H new ATOM 0 H5'' DC A 3 11.287 0.944 -2.667 1.00 0.00 H new ATOM 0 H4' DC A 3 11.045 0.331 -0.355 1.00 0.00 H new ATOM 0 H3' DC A 3 10.150 -1.482 -2.536 1.00 0.00 H new ATOM 0 H2' DC A 3 8.477 -2.575 -1.345 1.00 0.00 H new ATOM 0 H2'' DC A 3 9.596 -2.851 -0.025 1.00 0.00 H new ATOM 0 H1' DC A 3 8.691 -1.083 1.208 1.00 0.00 H new ATOM 0 H41 DC A 3 2.733 -1.086 -1.685 1.00 0.00 H new ATOM 0 H42 DC A 3 2.453 -1.386 0.033 1.00 0.00 H new ATOM 0 H5 DC A 3 4.943 -0.777 -2.613 1.00 0.00 H new ATOM 0 H6 DC A 3 7.329 -0.690 -2.116 1.00 0.00 H new ATOM 93 P DG A 4 12.882 -1.357 -1.917 1.00 0.00 P ATOM 94 OP1 DG A 4 12.460 -0.275 -2.835 1.00 0.00 O ATOM 95 OP2 DG A 4 13.599 -2.536 -2.450 1.00 0.00 O ATOM 96 O5' DG A 4 13.786 -0.703 -0.751 1.00 0.00 O ATOM 97 C5' DG A 4 13.488 -0.958 0.624 1.00 0.00 C ATOM 98 C4' DG A 4 13.985 -2.254 1.079 1.00 0.00 C ATOM 99 O4' DG A 4 12.910 -3.167 1.011 1.00 0.00 O ATOM 100 C3' DG A 4 15.051 -2.700 0.147 1.00 0.00 C ATOM 101 O3' DG A 4 16.349 -2.492 0.716 1.00 0.00 O ATOM 102 C2' DG A 4 14.758 -4.192 -0.017 1.00 0.00 C ATOM 103 C1' DG A 4 13.426 -4.433 0.723 1.00 0.00 C ATOM 104 N9 DG A 4 12.515 -5.174 -0.106 1.00 0.00 N ATOM 105 C8 DG A 4 12.015 -4.735 -1.234 1.00 0.00 C ATOM 106 N7 DG A 4 11.206 -5.554 -1.846 1.00 0.00 N ATOM 107 C5 DG A 4 11.187 -6.661 -0.996 1.00 0.00 C ATOM 108 C6 DG A 4 10.489 -7.895 -1.104 1.00 0.00 C ATOM 109 O6 DG A 4 9.729 -8.261 -1.996 1.00 0.00 O ATOM 110 N1 DG A 4 10.760 -8.725 -0.024 1.00 0.00 N ATOM 111 C2 DG A 4 11.595 -8.408 1.026 1.00 0.00 C ATOM 112 N2 DG A 4 11.730 -9.342 1.969 1.00 0.00 N ATOM 113 N3 DG A 4 12.254 -7.251 1.134 1.00 0.00 N ATOM 114 C4 DG A 4 12.000 -6.430 0.089 1.00 0.00 C ATOM 0 H5' DG A 4 12.409 -0.916 0.771 1.00 0.00 H new ATOM 0 H5'' DG A 4 13.925 -0.170 1.238 1.00 0.00 H new ATOM 0 H4' DG A 4 14.379 -2.193 2.093 1.00 0.00 H new ATOM 0 H3' DG A 4 15.055 -2.155 -0.797 1.00 0.00 H new ATOM 0 H2' DG A 4 14.677 -4.463 -1.070 1.00 0.00 H new ATOM 0 H2'' DG A 4 15.558 -4.798 0.407 1.00 0.00 H new ATOM 0 HO3' DG A 4 17.035 -2.795 0.085 1.00 0.00 H new ATOM 0 H1' DG A 4 13.575 -5.017 1.631 1.00 0.00 H new ATOM 0 H8 DG A 4 12.257 -3.760 -1.631 1.00 0.00 H new ATOM 0 H1 DG A 4 10.307 -9.639 -0.006 1.00 0.00 H new ATOM 0 H21 DG A 4 12.333 -9.171 2.773 1.00 0.00 H new ATOM 0 H22 DG A 4 11.230 -10.227 1.886 1.00 0.00 H new TER 127 DG A 4