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 -100:sc= -0.539 USER MOD Single : A 4 DG O3' : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 O5' DT A 1 3.560 1.424 -3.961 1.00 0.00 O ATOM 2 C5' DT A 1 2.509 2.174 -4.574 1.00 0.00 C ATOM 3 C4' DT A 1 1.721 2.990 -3.536 1.00 0.00 C ATOM 4 O4' DT A 1 0.593 2.246 -3.093 1.00 0.00 O ATOM 5 C3' DT A 1 2.617 3.246 -2.330 1.00 0.00 C ATOM 6 O3' DT A 1 2.823 4.657 -2.206 1.00 0.00 O ATOM 7 C2' DT A 1 1.792 2.752 -1.091 1.00 0.00 C ATOM 8 C1' DT A 1 0.346 2.524 -1.718 1.00 0.00 C ATOM 9 N1 DT A 1 -0.324 1.364 -1.134 1.00 0.00 N ATOM 10 C2 DT A 1 -1.407 1.538 -0.295 1.00 0.00 C ATOM 11 O2 DT A 1 -1.761 2.643 0.109 1.00 0.00 O ATOM 12 N3 DT A 1 -2.071 0.371 0.062 1.00 0.00 N ATOM 13 C4 DT A 1 -1.739 -0.914 -0.354 1.00 0.00 C ATOM 14 O4 DT A 1 -2.396 -1.886 0.015 1.00 0.00 O ATOM 15 C5 DT A 1 -0.587 -0.958 -1.228 1.00 0.00 C ATOM 16 C7 DT A 1 -0.150 -2.264 -1.887 1.00 0.00 C ATOM 17 C6 DT A 1 0.059 0.161 -1.554 1.00 0.00 C ATOM 0 H5' DT A 1 1.833 1.496 -5.095 1.00 0.00 H new ATOM 0 H5'' DT A 1 2.928 2.845 -5.324 1.00 0.00 H new ATOM 0 H4' DT A 1 1.396 3.927 -3.988 1.00 0.00 H new ATOM 0 H3' DT A 1 3.582 2.746 -2.415 1.00 0.00 H new ATOM 0 H2' DT A 1 2.202 1.834 -0.669 1.00 0.00 H new ATOM 0 H2'' DT A 1 1.777 3.492 -0.291 1.00 0.00 H new ATOM 0 HO5' DT A 1 4.412 1.893 -4.084 1.00 0.00 H new ATOM 0 H1' DT A 1 -0.292 3.390 -1.542 1.00 0.00 H new ATOM 0 H3 DT A 1 -2.873 0.465 0.685 1.00 0.00 H new ATOM 0 H71 DT A 1 0.326 -2.047 -2.843 1.00 0.00 H new ATOM 0 H72 DT A 1 0.558 -2.780 -1.238 1.00 0.00 H new ATOM 0 H73 DT A 1 -1.021 -2.898 -2.051 1.00 0.00 H new ATOM 0 H6 DT A 1 0.931 0.088 -2.187 1.00 0.00 H new ATOM 31 P DA A 2 4.097 5.232 -1.407 1.00 0.00 P ATOM 32 OP1 DA A 2 4.147 4.576 -0.082 1.00 0.00 O ATOM 33 OP2 DA A 2 4.074 6.709 -1.500 1.00 0.00 O ATOM 34 O5' DA A 2 5.335 4.692 -2.283 1.00 0.00 O ATOM 35 C5' DA A 2 6.633 5.280 -2.149 1.00 0.00 C ATOM 36 C4' DA A 2 7.571 4.398 -1.353 1.00 0.00 C ATOM 37 O4' DA A 2 7.351 4.615 0.025 1.00 0.00 O ATOM 38 C3' DA A 2 7.275 2.946 -1.648 1.00 0.00 C ATOM 39 O3' DA A 2 8.356 2.415 -2.383 1.00 0.00 O ATOM 40 C2' DA A 2 7.135 2.278 -0.280 1.00 0.00 C ATOM 41 C1' DA A 2 7.536 3.393 0.708 1.00 0.00 C ATOM 42 N9 DA A 2 6.691 3.345 1.860 1.00 0.00 N ATOM 43 C8 DA A 2 5.389 3.403 1.798 1.00 0.00 C ATOM 44 N7 DA A 2 4.770 3.340 2.944 1.00 0.00 N ATOM 45 C5 DA A 2 5.825 3.226 3.853 1.00 0.00 C ATOM 46 C6 DA A 2 5.881 3.115 5.251 1.00 0.00 C ATOM 47 N6 DA A 2 4.797 3.097 6.027 1.00 0.00 N ATOM 48 N1 DA A 2 7.100 3.021 5.813 1.00 0.00 N ATOM 49 C2 DA A 2 8.177 3.037 5.033 1.00 0.00 C ATOM 50 N3 DA A 2 8.254 3.137 3.715 1.00 0.00 N ATOM 51 C4 DA A 2 7.018 3.229 3.184 1.00 0.00 C ATOM 0 H5' DA A 2 6.544 6.250 -1.660 1.00 0.00 H new ATOM 0 H5'' DA A 2 7.055 5.459 -3.138 1.00 0.00 H new ATOM 0 H4' DA A 2 8.600 4.636 -1.623 1.00 0.00 H new ATOM 0 H3' DA A 2 6.372 2.793 -2.239 1.00 0.00 H new ATOM 0 H2' DA A 2 6.116 1.933 -0.104 1.00 0.00 H new ATOM 0 H2'' DA A 2 7.786 1.408 -0.189 1.00 0.00 H new ATOM 0 H1' DA A 2 8.567 3.278 1.042 1.00 0.00 H new ATOM 0 H8 DA A 2 4.860 3.497 0.861 1.00 0.00 H new ATOM 0 H61 DA A 2 4.895 3.014 7.039 1.00 0.00 H new ATOM 0 H62 DA A 2 3.869 3.166 5.609 1.00 0.00 H new ATOM 0 H2 DA A 2 9.123 2.957 5.548 1.00 0.00 H new ATOM 63 P DC A 3 8.124 1.344 -3.566 1.00 0.00 P ATOM 64 OP1 DC A 3 8.355 2.015 -4.866 1.00 0.00 O ATOM 65 OP2 DC A 3 6.870 0.605 -3.315 1.00 0.00 O ATOM 66 O5' DC A 3 9.366 0.401 -3.251 1.00 0.00 O ATOM 67 C5' DC A 3 10.268 0.898 -2.270 1.00 0.00 C ATOM 68 C4' DC A 3 10.192 0.106 -0.972 1.00 0.00 C ATOM 69 O4' DC A 3 8.927 0.302 -0.357 1.00 0.00 O ATOM 70 C3' DC A 3 10.334 -1.351 -1.312 1.00 0.00 C ATOM 71 O3' DC A 3 11.597 -1.818 -0.825 1.00 0.00 O ATOM 72 C2' DC A 3 9.181 -2.058 -0.579 1.00 0.00 C ATOM 73 C1' DC A 3 8.440 -0.932 0.166 1.00 0.00 C ATOM 74 N1 DC A 3 7.020 -1.036 -0.091 1.00 0.00 N ATOM 75 C2 DC A 3 6.145 -1.257 0.957 1.00 0.00 C ATOM 76 O2 DC A 3 6.567 -1.368 2.106 1.00 0.00 O ATOM 77 N3 DC A 3 4.816 -1.344 0.665 1.00 0.00 N ATOM 78 C4 DC A 3 4.385 -1.219 -0.601 1.00 0.00 C ATOM 79 N4 DC A 3 3.081 -1.309 -0.862 1.00 0.00 N ATOM 80 C5 DC A 3 5.310 -0.990 -1.672 1.00 0.00 C ATOM 81 C6 DC A 3 6.614 -0.910 -1.352 1.00 0.00 C ATOM 0 H5' DC A 3 10.044 1.946 -2.069 1.00 0.00 H new ATOM 0 H5'' DC A 3 11.285 0.859 -2.660 1.00 0.00 H new ATOM 0 H4' DC A 3 10.978 0.434 -0.292 1.00 0.00 H new ATOM 0 H3' DC A 3 10.295 -1.540 -2.385 1.00 0.00 H new ATOM 0 H2' DC A 3 8.521 -2.570 -1.280 1.00 0.00 H new ATOM 0 H2'' DC A 3 9.556 -2.811 0.114 1.00 0.00 H new ATOM 0 H1' DC A 3 8.606 -0.997 1.241 1.00 0.00 H new ATOM 0 H41 DC A 3 2.745 -1.215 -1.821 1.00 0.00 H new ATOM 0 H42 DC A 3 2.419 -1.472 -0.103 1.00 0.00 H new ATOM 0 H5 DC A 3 4.974 -0.886 -2.693 1.00 0.00 H new ATOM 0 H6 DC A 3 7.343 -0.741 -2.131 1.00 0.00 H new ATOM 93 P DG A 4 12.962 -1.325 -1.532 1.00 0.00 P ATOM 94 OP1 DG A 4 12.634 -0.193 -2.428 1.00 0.00 O ATOM 95 OP2 DG A 4 13.657 -2.514 -2.074 1.00 0.00 O ATOM 96 O5' DG A 4 13.832 -0.752 -0.299 1.00 0.00 O ATOM 97 C5' DG A 4 13.427 -0.999 1.049 1.00 0.00 C ATOM 98 C4' DG A 4 13.834 -2.317 1.527 1.00 0.00 C ATOM 99 O4' DG A 4 12.730 -3.181 1.373 1.00 0.00 O ATOM 100 C3' DG A 4 14.945 -2.802 0.672 1.00 0.00 C ATOM 101 O3' DG A 4 16.209 -2.621 1.322 1.00 0.00 O ATOM 102 C2' DG A 4 14.619 -4.287 0.510 1.00 0.00 C ATOM 103 C1' DG A 4 13.211 -4.469 1.122 1.00 0.00 C ATOM 104 N9 DG A 4 12.347 -5.164 0.208 1.00 0.00 N ATOM 105 C8 DG A 4 11.984 -4.705 -0.964 1.00 0.00 C ATOM 106 N7 DG A 4 11.196 -5.483 -1.652 1.00 0.00 N ATOM 107 C5 DG A 4 11.036 -6.582 -0.809 1.00 0.00 C ATOM 108 C6 DG A 4 10.287 -7.779 -0.984 1.00 0.00 C ATOM 109 O6 DG A 4 9.601 -8.109 -1.948 1.00 0.00 O ATOM 110 N1 DG A 4 10.405 -8.615 0.117 1.00 0.00 N ATOM 111 C2 DG A 4 11.149 -8.338 1.244 1.00 0.00 C ATOM 112 N2 DG A 4 11.135 -9.272 2.196 1.00 0.00 N ATOM 113 N3 DG A 4 11.855 -7.218 1.417 1.00 0.00 N ATOM 114 C4 DG A 4 11.750 -6.390 0.350 1.00 0.00 C ATOM 0 H5' DG A 4 12.343 -0.910 1.120 1.00 0.00 H new ATOM 0 H5'' DG A 4 13.853 -0.234 1.698 1.00 0.00 H new ATOM 0 H4' DG A 4 14.155 -2.279 2.568 1.00 0.00 H new ATOM 0 H3' DG A 4 15.027 -2.271 -0.276 1.00 0.00 H new ATOM 0 H2' DG A 4 14.631 -4.579 -0.540 1.00 0.00 H new ATOM 0 H2'' DG A 4 15.353 -4.908 1.023 1.00 0.00 H new ATOM 0 HO3' DG A 4 16.926 -2.949 0.740 1.00 0.00 H new ATOM 0 H1' DG A 4 13.248 -5.064 2.035 1.00 0.00 H new ATOM 0 H8 DG A 4 12.315 -3.746 -1.335 1.00 0.00 H new ATOM 0 H1 DG A 4 9.903 -9.502 0.091 1.00 0.00 H new ATOM 0 H21 DG A 4 11.664 -9.131 3.056 1.00 0.00 H new ATOM 0 H22 DG A 4 10.595 -10.127 2.064 1.00 0.00 H new TER 127 DG A 4