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 1.557 9.865 3.331 1.00 0.00 O ATOM 2 C5' DT A 1 2.907 10.336 3.288 1.00 0.00 C ATOM 3 C4' DT A 1 3.607 9.916 1.997 1.00 0.00 C ATOM 4 O4' DT A 1 4.979 10.308 2.054 1.00 0.00 O ATOM 5 C3' DT A 1 3.540 8.399 1.884 1.00 0.00 C ATOM 6 O3' DT A 1 2.802 8.066 0.705 1.00 0.00 O ATOM 7 C2' DT A 1 5.009 7.931 1.703 1.00 0.00 C ATOM 8 C1' DT A 1 5.830 9.265 1.576 1.00 0.00 C ATOM 9 N1 DT A 1 7.010 9.195 2.413 1.00 0.00 N ATOM 10 C2 DT A 1 8.255 9.038 1.841 1.00 0.00 C ATOM 11 O2 DT A 1 8.416 8.935 0.627 1.00 0.00 O ATOM 12 N3 DT A 1 9.314 9.003 2.731 1.00 0.00 N ATOM 13 C4 DT A 1 9.218 9.112 4.112 1.00 0.00 C ATOM 14 O4 DT A 1 10.222 9.070 4.818 1.00 0.00 O ATOM 15 C5 DT A 1 7.859 9.272 4.588 1.00 0.00 C ATOM 16 C7 DT A 1 7.594 9.422 6.082 1.00 0.00 C ATOM 17 C6 DT A 1 6.831 9.304 3.720 1.00 0.00 C ATOM 0 H5' DT A 1 3.457 9.946 4.144 1.00 0.00 H new ATOM 0 H5'' DT A 1 2.917 11.423 3.371 1.00 0.00 H new ATOM 0 H4' DT A 1 3.123 10.387 1.141 1.00 0.00 H new ATOM 0 H3' DT A 1 3.066 7.937 2.750 1.00 0.00 H new ATOM 0 H2' DT A 1 5.345 7.337 2.553 1.00 0.00 H new ATOM 0 H2'' DT A 1 5.122 7.309 0.815 1.00 0.00 H new ATOM 0 HO5' DT A 1 1.138 10.149 4.170 1.00 0.00 H new ATOM 0 H1' DT A 1 6.144 9.438 0.547 1.00 0.00 H new ATOM 0 H3 DT A 1 10.248 8.887 2.338 1.00 0.00 H new ATOM 0 H71 DT A 1 6.703 10.031 6.234 1.00 0.00 H new ATOM 0 H72 DT A 1 7.441 8.438 6.525 1.00 0.00 H new ATOM 0 H73 DT A 1 8.448 9.905 6.556 1.00 0.00 H new ATOM 0 H6 DT A 1 5.828 9.422 4.102 1.00 0.00 H new ATOM 31 P DA A 2 1.765 6.836 0.716 1.00 0.00 P ATOM 32 OP1 DA A 2 0.558 7.239 -0.040 1.00 0.00 O ATOM 33 OP2 DA A 2 1.637 6.350 2.108 1.00 0.00 O ATOM 34 O5' DA A 2 2.547 5.722 -0.138 1.00 0.00 O ATOM 35 C5' DA A 2 3.567 6.108 -1.063 1.00 0.00 C ATOM 36 C4' DA A 2 4.865 5.328 -0.832 1.00 0.00 C ATOM 37 O4' DA A 2 5.364 5.587 0.476 1.00 0.00 O ATOM 38 C3' DA A 2 4.580 3.878 -0.960 1.00 0.00 C ATOM 39 O3' DA A 2 5.373 3.329 -1.994 1.00 0.00 O ATOM 40 C2' DA A 2 4.955 3.222 0.354 1.00 0.00 C ATOM 41 C1' DA A 2 5.448 4.378 1.235 1.00 0.00 C ATOM 42 N9 DA A 2 4.626 4.457 2.413 1.00 0.00 N ATOM 43 C8 DA A 2 3.297 4.468 2.452 1.00 0.00 C ATOM 44 N7 DA A 2 2.786 4.510 3.654 1.00 0.00 N ATOM 45 C5 DA A 2 3.919 4.526 4.469 1.00 0.00 C ATOM 46 C6 DA A 2 4.104 4.564 5.860 1.00 0.00 C ATOM 47 N6 DA A 2 3.096 4.596 6.732 1.00 0.00 N ATOM 48 N1 DA A 2 5.374 4.564 6.310 1.00 0.00 N ATOM 49 C2 DA A 2 6.371 4.528 5.428 1.00 0.00 C ATOM 50 N3 DA A 2 6.321 4.492 4.116 1.00 0.00 N ATOM 51 C4 DA A 2 5.046 4.493 3.703 1.00 0.00 C ATOM 0 H5' DA A 2 3.762 7.176 -0.965 1.00 0.00 H new ATOM 0 H5'' DA A 2 3.217 5.940 -2.082 1.00 0.00 H new ATOM 0 H4' DA A 2 5.608 5.637 -1.567 1.00 0.00 H new ATOM 0 H3' DA A 2 3.528 3.713 -1.193 1.00 0.00 H new ATOM 0 H2' DA A 2 4.100 2.717 0.804 1.00 0.00 H new ATOM 0 H2'' DA A 2 5.732 2.470 0.215 1.00 0.00 H new ATOM 0 H1' DA A 2 6.481 4.218 1.545 1.00 0.00 H new ATOM 0 H8 DA A 2 2.688 4.444 1.561 1.00 0.00 H new ATOM 0 H61 DA A 2 3.289 4.623 7.733 1.00 0.00 H new ATOM 0 H62 DA A 2 2.132 4.594 6.398 1.00 0.00 H new ATOM 0 H2 DA A 2 7.364 4.528 5.853 1.00 0.00 H new ATOM 63 P DC A 3 5.412 3.921 -3.490 1.00 0.00 P ATOM 64 OP1 DC A 3 5.450 5.399 -3.423 1.00 0.00 O ATOM 65 OP2 DC A 3 4.401 3.222 -4.314 1.00 0.00 O ATOM 66 O5' DC A 3 6.860 3.381 -3.875 1.00 0.00 O ATOM 67 C5' DC A 3 7.747 3.214 -2.777 1.00 0.00 C ATOM 68 C4' DC A 3 7.710 1.806 -2.175 1.00 0.00 C ATOM 69 O4' DC A 3 6.712 1.743 -1.159 1.00 0.00 O ATOM 70 C3' DC A 3 7.344 0.813 -3.247 1.00 0.00 C ATOM 71 O3' DC A 3 8.523 0.158 -3.709 1.00 0.00 O ATOM 72 C2' DC A 3 6.446 -0.211 -2.514 1.00 0.00 C ATOM 73 C1' DC A 3 6.061 0.471 -1.173 1.00 0.00 C ATOM 74 N1 DC A 3 4.614 0.666 -1.120 1.00 0.00 N ATOM 75 C2 DC A 3 3.897 0.182 -0.040 1.00 0.00 C ATOM 76 O2 DC A 3 4.462 -0.455 0.847 1.00 0.00 O ATOM 77 N3 DC A 3 2.557 0.440 -0.005 1.00 0.00 N ATOM 78 C4 DC A 3 1.973 1.143 -0.991 1.00 0.00 C ATOM 79 N4 DC A 3 0.664 1.394 -0.936 1.00 0.00 N ATOM 80 C5 DC A 3 2.746 1.628 -2.094 1.00 0.00 C ATOM 81 C6 DC A 3 4.029 1.358 -2.103 1.00 0.00 C ATOM 0 H5' DC A 3 7.496 3.939 -2.003 1.00 0.00 H new ATOM 0 H5'' DC A 3 8.763 3.435 -3.103 1.00 0.00 H new ATOM 0 H4' DC A 3 8.690 1.576 -1.757 1.00 0.00 H new ATOM 0 H3' DC A 3 6.856 1.274 -4.106 1.00 0.00 H new ATOM 0 H2' DC A 3 5.560 -0.450 -3.103 1.00 0.00 H new ATOM 0 H2'' DC A 3 6.977 -1.147 -2.341 1.00 0.00 H new ATOM 0 H1' DC A 3 6.360 -0.139 -0.320 1.00 0.00 H new ATOM 0 H41 DC A 3 0.215 1.927 -1.681 1.00 0.00 H new ATOM 0 H42 DC A 3 0.112 1.053 -0.149 1.00 0.00 H new ATOM 0 H5 DC A 3 2.289 2.196 -2.890 1.00 0.00 H new ATOM 0 H6 DC A 3 4.631 1.705 -2.929 1.00 0.00 H new ATOM 93 P DG A 4 9.594 0.932 -4.628 1.00 0.00 P ATOM 94 OP1 DG A 4 9.579 2.367 -4.271 1.00 0.00 O ATOM 95 OP2 DG A 4 9.391 0.514 -6.034 1.00 0.00 O ATOM 96 O5' DG A 4 10.970 0.298 -4.106 1.00 0.00 O ATOM 97 C5' DG A 4 10.997 -0.353 -2.837 1.00 0.00 C ATOM 98 C4' DG A 4 10.835 -1.868 -2.971 1.00 0.00 C ATOM 99 O4' DG A 4 9.491 -2.199 -3.276 1.00 0.00 O ATOM 100 C3' DG A 4 11.710 -2.364 -4.103 1.00 0.00 C ATOM 101 O3' DG A 4 12.896 -2.982 -3.591 1.00 0.00 O ATOM 102 C2' DG A 4 10.837 -3.394 -4.843 1.00 0.00 C ATOM 103 C1' DG A 4 9.461 -3.331 -4.143 1.00 0.00 C ATOM 104 N9 DG A 4 8.433 -3.137 -5.124 1.00 0.00 N ATOM 105 C8 DG A 4 8.299 -2.041 -5.830 1.00 0.00 C ATOM 106 N7 DG A 4 7.305 -2.036 -6.672 1.00 0.00 N ATOM 107 C5 DG A 4 6.729 -3.294 -6.479 1.00 0.00 C ATOM 108 C6 DG A 4 5.605 -3.900 -7.102 1.00 0.00 C ATOM 109 O6 DG A 4 4.877 -3.430 -7.973 1.00 0.00 O ATOM 110 N1 DG A 4 5.378 -5.176 -6.606 1.00 0.00 N ATOM 111 C2 DG A 4 6.135 -5.794 -5.634 1.00 0.00 C ATOM 112 N2 DG A 4 5.755 -7.025 -5.291 1.00 0.00 N ATOM 113 N3 DG A 4 7.193 -5.232 -5.042 1.00 0.00 N ATOM 114 C4 DG A 4 7.429 -3.984 -5.515 1.00 0.00 C ATOM 0 H5' DG A 4 10.200 0.043 -2.208 1.00 0.00 H new ATOM 0 H5'' DG A 4 11.939 -0.131 -2.335 1.00 0.00 H new ATOM 0 H4' DG A 4 11.120 -2.331 -2.027 1.00 0.00 H new ATOM 0 H3' DG A 4 12.041 -1.556 -4.756 1.00 0.00 H new ATOM 0 H2' DG A 4 10.752 -3.151 -5.902 1.00 0.00 H new ATOM 0 H2'' DG A 4 11.267 -4.394 -4.779 1.00 0.00 H new ATOM 0 HO3' DG A 4 13.448 -3.298 -4.336 1.00 0.00 H new ATOM 0 H1' DG A 4 9.259 -4.251 -3.595 1.00 0.00 H new ATOM 0 H8 DG A 4 8.967 -1.199 -5.721 1.00 0.00 H new ATOM 0 H1 DG A 4 4.590 -5.697 -6.991 1.00 0.00 H new ATOM 0 H21 DG A 4 6.273 -7.538 -4.578 1.00 0.00 H new ATOM 0 H22 DG A 4 4.947 -7.453 -5.742 1.00 0.00 H new TER 127 DG A 4