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 0.013 7.265 -1.491 1.00 0.00 O ATOM 2 C5' DT A 1 1.255 7.639 -2.092 1.00 0.00 C ATOM 3 C4' DT A 1 2.456 7.162 -1.236 1.00 0.00 C ATOM 4 O4' DT A 1 2.202 7.393 0.154 1.00 0.00 O ATOM 5 C3' DT A 1 2.598 5.653 -1.424 1.00 0.00 C ATOM 6 O3' DT A 1 3.805 5.387 -2.149 1.00 0.00 O ATOM 7 C2' DT A 1 2.737 5.076 0.009 1.00 0.00 C ATOM 8 C1' DT A 1 2.840 6.365 0.917 1.00 0.00 C ATOM 9 N1 DT A 1 2.141 6.153 2.172 1.00 0.00 N ATOM 10 C2 DT A 1 2.861 5.872 3.315 1.00 0.00 C ATOM 11 O2 DT A 1 4.088 5.790 3.318 1.00 0.00 O ATOM 12 N3 DT A 1 2.108 5.688 4.462 1.00 0.00 N ATOM 13 C4 DT A 1 0.726 5.762 4.544 1.00 0.00 C ATOM 14 O4 DT A 1 0.148 5.582 5.613 1.00 0.00 O ATOM 15 C5 DT A 1 0.085 6.063 3.282 1.00 0.00 C ATOM 16 C7 DT A 1 -1.437 6.177 3.218 1.00 0.00 C ATOM 17 C6 DT A 1 0.821 6.242 2.165 1.00 0.00 C ATOM 0 H5' DT A 1 1.295 8.722 -2.208 1.00 0.00 H new ATOM 0 H5'' DT A 1 1.323 7.209 -3.091 1.00 0.00 H new ATOM 0 H4' DT A 1 3.351 7.703 -1.544 1.00 0.00 H new ATOM 0 H3' DT A 1 1.757 5.221 -1.966 1.00 0.00 H new ATOM 0 H2' DT A 1 1.878 4.462 0.280 1.00 0.00 H new ATOM 0 H2'' DT A 1 3.622 4.446 0.104 1.00 0.00 H new ATOM 0 HO5' DT A 1 -0.728 7.579 -2.050 1.00 0.00 H new ATOM 0 H1' DT A 1 3.870 6.617 1.170 1.00 0.00 H new ATOM 0 H3 DT A 1 2.615 5.480 5.322 1.00 0.00 H new ATOM 0 H71 DT A 1 -1.716 6.881 2.435 1.00 0.00 H new ATOM 0 H72 DT A 1 -1.866 5.200 2.997 1.00 0.00 H new ATOM 0 H73 DT A 1 -1.816 6.531 4.177 1.00 0.00 H new ATOM 0 H6 DT A 1 0.317 6.465 1.236 1.00 0.00 H new ATOM 31 P DA A 2 3.881 4.157 -3.186 1.00 0.00 P ATOM 32 OP1 DA A 2 4.639 4.603 -4.377 1.00 0.00 O ATOM 33 OP2 DA A 2 2.520 3.599 -3.344 1.00 0.00 O ATOM 34 O5' DA A 2 4.779 3.083 -2.391 1.00 0.00 O ATOM 35 C5' DA A 2 5.743 3.516 -1.429 1.00 0.00 C ATOM 36 C4' DA A 2 5.761 2.608 -0.198 1.00 0.00 C ATOM 37 O4' DA A 2 4.487 2.637 0.426 1.00 0.00 O ATOM 38 C3' DA A 2 6.051 1.197 -0.635 1.00 0.00 C ATOM 39 O3' DA A 2 7.218 0.728 0.006 1.00 0.00 O ATOM 40 C2' DA A 2 4.833 0.374 -0.232 1.00 0.00 C ATOM 41 C1' DA A 2 3.991 1.314 0.606 1.00 0.00 C ATOM 42 N9 DA A 2 2.599 1.236 0.207 1.00 0.00 N ATOM 43 C8 DA A 2 2.147 1.199 -1.048 1.00 0.00 C ATOM 44 N7 DA A 2 0.850 1.142 -1.164 1.00 0.00 N ATOM 45 C5 DA A 2 0.417 1.142 0.163 1.00 0.00 C ATOM 46 C6 DA A 2 -0.857 1.096 0.751 1.00 0.00 C ATOM 47 N6 DA A 2 -1.985 1.038 0.045 1.00 0.00 N ATOM 48 N1 DA A 2 -0.916 1.113 2.094 1.00 0.00 N ATOM 49 C2 DA A 2 0.213 1.171 2.792 1.00 0.00 C ATOM 50 N3 DA A 2 1.464 1.218 2.358 1.00 0.00 N ATOM 51 C4 DA A 2 1.488 1.200 1.010 1.00 0.00 C ATOM 0 H5' DA A 2 5.519 4.538 -1.124 1.00 0.00 H new ATOM 0 H5'' DA A 2 6.733 3.529 -1.886 1.00 0.00 H new ATOM 0 H4' DA A 2 6.524 2.952 0.500 1.00 0.00 H new ATOM 0 H3' DA A 2 6.227 1.128 -1.709 1.00 0.00 H new ATOM 0 H2' DA A 2 4.284 0.025 -1.107 1.00 0.00 H new ATOM 0 H2'' DA A 2 5.123 -0.510 0.336 1.00 0.00 H new ATOM 0 H1' DA A 2 4.053 1.034 1.658 1.00 0.00 H new ATOM 0 H8 DA A 2 2.806 1.215 -1.903 1.00 0.00 H new ATOM 0 H61 DA A 2 -2.885 1.006 0.524 1.00 0.00 H new ATOM 0 H62 DA A 2 -1.949 1.025 -0.974 1.00 0.00 H new ATOM 0 H2 DA A 2 0.094 1.181 3.865 1.00 0.00 H new ATOM 63 P DC A 3 8.649 1.309 -0.455 1.00 0.00 P ATOM 64 OP1 DC A 3 8.458 2.676 -0.987 1.00 0.00 O ATOM 65 OP2 DC A 3 9.341 0.279 -1.262 1.00 0.00 O ATOM 66 O5' DC A 3 9.362 1.408 0.963 1.00 0.00 O ATOM 67 C5' DC A 3 8.551 1.129 2.092 1.00 0.00 C ATOM 68 C4' DC A 3 8.460 -0.370 2.353 1.00 0.00 C ATOM 69 O4' DC A 3 7.230 -0.902 1.886 1.00 0.00 O ATOM 70 C3' DC A 3 9.539 -1.058 1.600 1.00 0.00 C ATOM 71 O3' DC A 3 10.712 -1.171 2.414 1.00 0.00 O ATOM 72 C2' DC A 3 8.956 -2.428 1.339 1.00 0.00 C ATOM 73 C1' DC A 3 7.441 -2.285 1.610 1.00 0.00 C ATOM 74 N1 DC A 3 6.653 -2.718 0.455 1.00 0.00 N ATOM 75 C2 DC A 3 5.627 -3.625 0.654 1.00 0.00 C ATOM 76 O2 DC A 3 5.392 -4.054 1.780 1.00 0.00 O ATOM 77 N3 DC A 3 4.899 -4.015 -0.429 1.00 0.00 N ATOM 78 C4 DC A 3 5.174 -3.532 -1.650 1.00 0.00 C ATOM 79 N4 DC A 3 4.445 -3.934 -2.692 1.00 0.00 N ATOM 80 C5 DC A 3 6.238 -2.594 -1.847 1.00 0.00 C ATOM 81 C6 DC A 3 6.944 -2.224 -0.755 1.00 0.00 C ATOM 0 H5' DC A 3 7.551 1.534 1.933 1.00 0.00 H new ATOM 0 H5'' DC A 3 8.961 1.629 2.969 1.00 0.00 H new ATOM 0 H4' DC A 3 8.546 -0.525 3.429 1.00 0.00 H new ATOM 0 H3' DC A 3 9.834 -0.533 0.692 1.00 0.00 H new ATOM 0 H2' DC A 3 9.144 -2.747 0.314 1.00 0.00 H new ATOM 0 H2'' DC A 3 9.403 -3.177 1.992 1.00 0.00 H new ATOM 0 H1' DC A 3 7.124 -2.913 2.442 1.00 0.00 H new ATOM 0 H41 DC A 3 4.646 -3.573 -3.625 1.00 0.00 H new ATOM 0 H42 DC A 3 3.687 -4.603 -2.556 1.00 0.00 H new ATOM 0 H5 DC A 3 6.467 -2.199 -2.826 1.00 0.00 H new ATOM 0 H6 DC A 3 7.755 -1.519 -0.860 1.00 0.00 H new ATOM 93 P DG A 4 10.660 -1.947 3.826 1.00 0.00 P ATOM 94 OP1 DG A 4 9.249 -2.288 4.115 1.00 0.00 O ATOM 95 OP2 DG A 4 11.449 -1.173 4.809 1.00 0.00 O ATOM 96 O5' DG A 4 11.453 -3.313 3.508 1.00 0.00 O ATOM 97 C5' DG A 4 11.257 -4.473 4.323 1.00 0.00 C ATOM 98 C4' DG A 4 11.670 -5.752 3.590 1.00 0.00 C ATOM 99 O4' DG A 4 11.560 -5.566 2.183 1.00 0.00 O ATOM 100 C3' DG A 4 13.122 -6.066 3.907 1.00 0.00 C ATOM 101 O3' DG A 4 13.210 -7.138 4.852 1.00 0.00 O ATOM 102 C2' DG A 4 13.732 -6.483 2.555 1.00 0.00 C ATOM 103 C1' DG A 4 12.625 -6.243 1.515 1.00 0.00 C ATOM 104 N9 DG A 4 13.125 -5.422 0.441 1.00 0.00 N ATOM 105 C8 DG A 4 13.417 -4.143 0.548 1.00 0.00 C ATOM 106 N7 DG A 4 13.853 -3.577 -0.542 1.00 0.00 N ATOM 107 C5 DG A 4 13.839 -4.625 -1.464 1.00 0.00 C ATOM 108 C6 DG A 4 14.202 -4.651 -2.838 1.00 0.00 C ATOM 109 O6 DG A 4 14.619 -3.724 -3.528 1.00 0.00 O ATOM 110 N1 DG A 4 14.034 -5.916 -3.384 1.00 0.00 N ATOM 111 C2 DG A 4 13.573 -7.018 -2.696 1.00 0.00 C ATOM 112 N2 DG A 4 13.482 -8.148 -3.396 1.00 0.00 N ATOM 113 N3 DG A 4 13.228 -7.003 -1.405 1.00 0.00 N ATOM 114 C4 DG A 4 13.387 -5.775 -0.858 1.00 0.00 C ATOM 0 H5' DG A 4 10.209 -4.542 4.613 1.00 0.00 H new ATOM 0 H5'' DG A 4 11.836 -4.376 5.241 1.00 0.00 H new ATOM 0 H4' DG A 4 11.019 -6.564 3.912 1.00 0.00 H new ATOM 0 H3' DG A 4 13.642 -5.218 4.352 1.00 0.00 H new ATOM 0 H2' DG A 4 14.620 -5.894 2.326 1.00 0.00 H new ATOM 0 H2'' DG A 4 14.038 -7.529 2.568 1.00 0.00 H new ATOM 0 HO3' DG A 4 14.152 -7.329 5.044 1.00 0.00 H new ATOM 0 H1' DG A 4 12.284 -7.187 1.091 1.00 0.00 H new ATOM 0 H8 DG A 4 13.303 -3.600 1.475 1.00 0.00 H new ATOM 0 H1 DG A 4 14.269 -6.040 -4.369 1.00 0.00 H new ATOM 0 H21 DG A 4 13.148 -9.001 -2.947 1.00 0.00 H new ATOM 0 H22 DG A 4 13.746 -8.160 -4.381 1.00 0.00 H new TER 127 DG A 4