USER MOD reduce.3.24.130724 H: found=0, std=0, add=92, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 92 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 DC O5' : rot 29:sc= 0.0152 USER MOD Single : A 3 DT C7 :methyl 150:sc= -0.192 (180deg=-0.192) USER MOD Single : A 7 DT C7 :methyl 150:sc= 0 (180deg=0) USER MOD Single : A 8 DG O3' : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 O5' DC A 1 2.256 -7.341 16.743 1.00 0.00 O ATOM 2 C5' DC A 1 0.914 -7.351 17.214 1.00 0.00 C ATOM 3 C4' DC A 1 -0.100 -6.752 16.221 1.00 0.00 C ATOM 4 O4' DC A 1 0.200 -5.372 16.030 1.00 0.00 O ATOM 5 C3' DC A 1 -0.114 -7.430 14.840 1.00 0.00 C ATOM 6 O3' DC A 1 -1.451 -7.504 14.376 1.00 0.00 O ATOM 7 C2' DC A 1 0.705 -6.458 14.000 1.00 0.00 C ATOM 8 C1' DC A 1 0.369 -5.115 14.646 1.00 0.00 C ATOM 9 N1 DC A 1 1.464 -4.149 14.376 1.00 0.00 N ATOM 10 C2 DC A 1 1.433 -3.411 13.188 1.00 0.00 C ATOM 11 O2 DC A 1 0.425 -3.360 12.486 1.00 0.00 O ATOM 12 N3 DC A 1 2.538 -2.744 12.772 1.00 0.00 N ATOM 13 C4 DC A 1 3.618 -2.738 13.535 1.00 0.00 C ATOM 14 N4 DC A 1 4.661 -2.124 13.030 1.00 0.00 N ATOM 15 C5 DC A 1 3.661 -3.384 14.812 1.00 0.00 C ATOM 16 C6 DC A 1 2.573 -4.103 15.185 1.00 0.00 C ATOM 0 H5' DC A 1 0.864 -6.794 18.150 1.00 0.00 H new ATOM 0 H5'' DC A 1 0.625 -8.378 17.438 1.00 0.00 H new ATOM 0 H4' DC A 1 -1.083 -6.911 16.664 1.00 0.00 H new ATOM 0 H3' DC A 1 0.279 -8.447 14.821 1.00 0.00 H new ATOM 0 H2' DC A 1 1.772 -6.677 14.047 1.00 0.00 H new ATOM 0 H2'' DC A 1 0.420 -6.487 12.948 1.00 0.00 H new ATOM 0 HO5' DC A 1 2.382 -6.586 16.131 1.00 0.00 H new ATOM 0 H1' DC A 1 -0.541 -4.670 14.243 1.00 0.00 H new ATOM 0 H41 DC A 1 5.531 -2.077 13.560 1.00 0.00 H new ATOM 0 H42 DC A 1 4.602 -1.693 12.107 1.00 0.00 H new ATOM 0 H5 DC A 1 4.526 -3.302 15.453 1.00 0.00 H new ATOM 0 H6 DC A 1 2.579 -4.641 16.121 1.00 0.00 H new ATOM 29 P DC A 2 -1.914 -8.470 13.168 1.00 0.00 P ATOM 30 OP1 DC A 2 -2.467 -9.713 13.738 1.00 0.00 O ATOM 31 OP2 DC A 2 -0.824 -8.538 12.155 1.00 0.00 O ATOM 32 O5' DC A 2 -3.124 -7.560 12.593 1.00 0.00 O ATOM 33 C5' DC A 2 -3.745 -7.770 11.327 1.00 0.00 C ATOM 34 C4' DC A 2 -3.613 -6.512 10.439 1.00 0.00 C ATOM 35 O4' DC A 2 -4.200 -5.379 11.078 1.00 0.00 O ATOM 36 C3' DC A 2 -2.133 -6.208 10.219 1.00 0.00 C ATOM 37 O3' DC A 2 -1.733 -5.994 8.875 1.00 0.00 O ATOM 38 C2' DC A 2 -1.864 -5.008 11.107 1.00 0.00 C ATOM 39 C1' DC A 2 -3.229 -4.354 11.267 1.00 0.00 C ATOM 40 N1 DC A 2 -3.345 -3.684 12.601 1.00 0.00 N ATOM 41 C2 DC A 2 -2.917 -2.357 12.736 1.00 0.00 C ATOM 42 O2 DC A 2 -2.377 -1.745 11.816 1.00 0.00 O ATOM 43 N3 DC A 2 -3.093 -1.680 13.896 1.00 0.00 N ATOM 44 C4 DC A 2 -3.628 -2.313 14.930 1.00 0.00 C ATOM 45 N4 DC A 2 -3.775 -1.603 16.022 1.00 0.00 N ATOM 46 C5 DC A 2 -4.005 -3.689 14.881 1.00 0.00 C ATOM 47 C6 DC A 2 -3.839 -4.345 13.702 1.00 0.00 C ATOM 0 H5' DC A 2 -4.798 -8.012 11.469 1.00 0.00 H new ATOM 0 H5'' DC A 2 -3.286 -8.623 10.828 1.00 0.00 H new ATOM 0 H4' DC A 2 -4.121 -6.705 9.494 1.00 0.00 H new ATOM 0 H3' DC A 2 -1.533 -7.081 10.475 1.00 0.00 H new ATOM 0 H2' DC A 2 -1.450 -5.309 12.070 1.00 0.00 H new ATOM 0 H2'' DC A 2 -1.146 -4.327 10.650 1.00 0.00 H new ATOM 0 H1' DC A 2 -3.384 -3.564 10.532 1.00 0.00 H new ATOM 0 H41 DC A 2 -4.181 -2.028 16.856 1.00 0.00 H new ATOM 0 H42 DC A 2 -3.484 -0.626 16.038 1.00 0.00 H new ATOM 0 H5 DC A 2 -4.407 -4.190 15.749 1.00 0.00 H new ATOM 0 H6 DC A 2 -4.096 -5.391 13.629 1.00 0.00 H new ATOM 59 P DT A 3 -0.233 -6.411 8.450 1.00 0.00 P ATOM 60 OP1 DT A 3 -0.267 -7.861 8.171 1.00 0.00 O ATOM 61 OP2 DT A 3 0.643 -6.048 9.583 1.00 0.00 O ATOM 62 O5' DT A 3 0.203 -5.577 7.141 1.00 0.00 O ATOM 63 C5' DT A 3 -0.130 -4.202 6.992 1.00 0.00 C ATOM 64 C4' DT A 3 0.921 -3.360 6.249 1.00 0.00 C ATOM 65 O4' DT A 3 1.964 -3.038 7.162 1.00 0.00 O ATOM 66 C3' DT A 3 1.580 -4.061 5.056 1.00 0.00 C ATOM 67 O3' DT A 3 1.894 -3.182 3.984 1.00 0.00 O ATOM 68 C2' DT A 3 2.875 -4.577 5.668 1.00 0.00 C ATOM 69 C1' DT A 3 3.218 -3.511 6.698 1.00 0.00 C ATOM 70 N1 DT A 3 4.053 -4.039 7.812 1.00 0.00 N ATOM 71 C2 DT A 3 5.443 -3.982 7.659 1.00 0.00 C ATOM 72 O2 DT A 3 6.001 -3.569 6.647 1.00 0.00 O ATOM 73 N3 DT A 3 6.205 -4.449 8.708 1.00 0.00 N ATOM 74 C4 DT A 3 5.721 -4.994 9.877 1.00 0.00 C ATOM 75 O4 DT A 3 6.526 -5.397 10.711 1.00 0.00 O ATOM 76 C5 DT A 3 4.263 -5.047 9.970 1.00 0.00 C ATOM 77 C7 DT A 3 3.609 -5.626 11.212 1.00 0.00 C ATOM 78 C6 DT A 3 3.489 -4.573 8.955 1.00 0.00 C ATOM 0 H5' DT A 3 -0.287 -3.772 7.981 1.00 0.00 H new ATOM 0 H5'' DT A 3 -1.078 -4.128 6.458 1.00 0.00 H new ATOM 0 H4' DT A 3 0.386 -2.492 5.863 1.00 0.00 H new ATOM 0 H3' DT A 3 0.924 -4.815 4.620 1.00 0.00 H new ATOM 0 H2' DT A 3 2.741 -5.555 6.130 1.00 0.00 H new ATOM 0 H2'' DT A 3 3.661 -4.682 4.920 1.00 0.00 H new ATOM 0 H1' DT A 3 3.822 -2.717 6.260 1.00 0.00 H new ATOM 0 H3 DT A 3 7.218 -4.385 8.610 1.00 0.00 H new ATOM 0 H71 DT A 3 2.646 -5.142 11.375 1.00 0.00 H new ATOM 0 H72 DT A 3 3.459 -6.697 11.078 1.00 0.00 H new ATOM 0 H73 DT A 3 4.252 -5.455 12.075 1.00 0.00 H new ATOM 0 H6 DT A 3 2.414 -4.615 9.045 1.00 0.00 H new ATOM 91 P DG A 4 0.901 -2.972 2.735 1.00 0.00 P ATOM 92 OP1 DG A 4 0.175 -4.233 2.478 1.00 0.00 O ATOM 93 OP2 DG A 4 1.702 -2.515 1.578 1.00 0.00 O ATOM 94 O5' DG A 4 -0.157 -1.825 3.119 1.00 0.00 O ATOM 95 C5' DG A 4 0.126 -0.460 2.857 1.00 0.00 C ATOM 96 C4' DG A 4 -0.210 0.438 4.054 1.00 0.00 C ATOM 97 O4' DG A 4 0.388 -0.089 5.228 1.00 0.00 O ATOM 98 C3' DG A 4 0.325 1.866 3.851 1.00 0.00 C ATOM 99 O3' DG A 4 -0.668 2.805 4.244 1.00 0.00 O ATOM 100 C2' DG A 4 1.538 1.908 4.795 1.00 0.00 C ATOM 101 C1' DG A 4 1.100 0.928 5.889 1.00 0.00 C ATOM 102 N9 DG A 4 2.199 0.331 6.685 1.00 0.00 N ATOM 103 C8 DG A 4 3.526 0.196 6.371 1.00 0.00 C ATOM 104 N7 DG A 4 4.273 -0.256 7.341 1.00 0.00 N ATOM 105 C5 DG A 4 3.350 -0.557 8.348 1.00 0.00 C ATOM 106 C6 DG A 4 3.512 -1.198 9.628 1.00 0.00 C ATOM 107 O6 DG A 4 4.528 -1.518 10.244 1.00 0.00 O ATOM 108 N1 DG A 4 2.310 -1.528 10.215 1.00 0.00 N ATOM 109 C2 DG A 4 1.098 -1.261 9.666 1.00 0.00 C ATOM 110 N2 DG A 4 0.067 -1.841 10.224 1.00 0.00 N ATOM 111 N3 DG A 4 0.899 -0.545 8.560 1.00 0.00 N ATOM 112 C4 DG A 4 2.072 -0.248 7.925 1.00 0.00 C ATOM 0 H5' DG A 4 -0.444 -0.132 1.987 1.00 0.00 H new ATOM 0 H5'' DG A 4 1.181 -0.350 2.607 1.00 0.00 H new ATOM 0 H4' DG A 4 -1.296 0.469 4.147 1.00 0.00 H new ATOM 0 H3' DG A 4 0.584 2.109 2.820 1.00 0.00 H new ATOM 0 H2' DG A 4 2.455 1.589 4.300 1.00 0.00 H new ATOM 0 H2'' DG A 4 1.719 2.909 5.188 1.00 0.00 H new ATOM 0 H1' DG A 4 0.510 1.479 6.622 1.00 0.00 H new ATOM 0 H8 DG A 4 3.922 0.444 5.398 1.00 0.00 H new ATOM 0 H1 DG A 4 2.332 -2.002 11.118 1.00 0.00 H new ATOM 0 H21 DG A 4 -0.870 -1.679 9.856 1.00 0.00 H new ATOM 0 H22 DG A 4 0.200 -2.455 11.027 1.00 0.00 H new ATOM 124 P DC A 5 -0.673 4.319 3.692 1.00 0.00 P ATOM 125 OP1 DC A 5 -1.901 4.993 4.180 1.00 0.00 O ATOM 126 OP2 DC A 5 -0.400 4.289 2.236 1.00 0.00 O ATOM 127 O5' DC A 5 0.604 4.997 4.406 1.00 0.00 O ATOM 128 C5' DC A 5 0.528 5.755 5.608 1.00 0.00 C ATOM 129 C4' DC A 5 -0.121 5.013 6.788 1.00 0.00 C ATOM 130 O4' DC A 5 0.674 3.894 7.136 1.00 0.00 O ATOM 131 C3' DC A 5 -0.264 5.882 8.054 1.00 0.00 C ATOM 132 O3' DC A 5 -1.613 5.905 8.492 1.00 0.00 O ATOM 133 C2' DC A 5 0.595 5.155 9.072 1.00 0.00 C ATOM 134 C1' DC A 5 0.626 3.738 8.529 1.00 0.00 C ATOM 135 N1 DC A 5 1.819 3.032 9.049 1.00 0.00 N ATOM 136 C2 DC A 5 1.667 2.295 10.221 1.00 0.00 C ATOM 137 O2 DC A 5 0.560 2.039 10.689 1.00 0.00 O ATOM 138 N3 DC A 5 2.758 1.877 10.898 1.00 0.00 N ATOM 139 C4 DC A 5 3.965 2.145 10.438 1.00 0.00 C ATOM 140 N4 DC A 5 4.948 1.784 11.221 1.00 0.00 N ATOM 141 C5 DC A 5 4.178 2.857 9.221 1.00 0.00 C ATOM 142 C6 DC A 5 3.076 3.291 8.556 1.00 0.00 C ATOM 0 H5' DC A 5 -0.037 6.667 5.413 1.00 0.00 H new ATOM 0 H5'' DC A 5 1.534 6.059 5.895 1.00 0.00 H new ATOM 0 H4' DC A 5 -1.118 4.727 6.453 1.00 0.00 H new ATOM 0 H3' DC A 5 0.031 6.919 7.894 1.00 0.00 H new ATOM 0 H2' DC A 5 1.594 5.585 9.140 1.00 0.00 H new ATOM 0 H2'' DC A 5 0.162 5.197 10.071 1.00 0.00 H new ATOM 0 H1' DC A 5 -0.236 3.141 8.828 1.00 0.00 H new ATOM 0 H41 DC A 5 5.913 1.955 10.940 1.00 0.00 H new ATOM 0 H42 DC A 5 4.749 1.331 12.113 1.00 0.00 H new ATOM 0 H5 DC A 5 5.173 3.043 8.844 1.00 0.00 H new ATOM 0 H6 DC A 5 3.188 3.843 7.634 1.00 0.00 H new ATOM 154 P DC A 6 -2.682 6.916 7.841 1.00 0.00 P ATOM 155 OP1 DC A 6 -3.890 6.131 7.513 1.00 0.00 O ATOM 156 OP2 DC A 6 -2.049 7.554 6.669 1.00 0.00 O ATOM 157 O5' DC A 6 -2.980 8.032 8.966 1.00 0.00 O ATOM 158 C5' DC A 6 -4.203 8.120 9.688 1.00 0.00 C ATOM 159 C4' DC A 6 -4.338 7.174 10.893 1.00 0.00 C ATOM 160 O4' DC A 6 -4.598 5.836 10.486 1.00 0.00 O ATOM 161 C3' DC A 6 -3.129 7.155 11.845 1.00 0.00 C ATOM 162 O3' DC A 6 -3.391 7.632 13.174 1.00 0.00 O ATOM 163 C2' DC A 6 -2.713 5.692 11.798 1.00 0.00 C ATOM 164 C1' DC A 6 -4.003 4.979 11.436 1.00 0.00 C ATOM 165 N1 DC A 6 -3.686 3.624 10.933 1.00 0.00 N ATOM 166 C2 DC A 6 -3.499 2.582 11.854 1.00 0.00 C ATOM 167 O2 DC A 6 -3.670 2.727 13.074 1.00 0.00 O ATOM 168 N3 DC A 6 -3.101 1.359 11.427 1.00 0.00 N ATOM 169 C4 DC A 6 -2.875 1.187 10.127 1.00 0.00 C ATOM 170 N4 DC A 6 -2.556 -0.019 9.746 1.00 0.00 N ATOM 171 C5 DC A 6 -3.015 2.217 9.156 1.00 0.00 C ATOM 172 C6 DC A 6 -3.426 3.428 9.600 1.00 0.00 C ATOM 0 H5' DC A 6 -5.025 7.921 9.000 1.00 0.00 H new ATOM 0 H5'' DC A 6 -4.323 9.145 10.039 1.00 0.00 H new ATOM 0 H4' DC A 6 -5.183 7.587 11.445 1.00 0.00 H new ATOM 0 H3' DC A 6 -2.348 7.849 11.535 1.00 0.00 H new ATOM 0 H2' DC A 6 -1.934 5.518 11.056 1.00 0.00 H new ATOM 0 H2'' DC A 6 -2.321 5.353 12.757 1.00 0.00 H new ATOM 0 H1' DC A 6 -4.690 4.806 12.264 1.00 0.00 H new ATOM 0 H41 DC A 6 -2.371 -0.211 8.761 1.00 0.00 H new ATOM 0 H42 DC A 6 -2.491 -0.770 10.433 1.00 0.00 H new ATOM 0 H5 DC A 6 -2.803 2.041 8.112 1.00 0.00 H new ATOM 0 H6 DC A 6 -3.550 4.243 8.902 1.00 0.00 H new ATOM 184 P DT A 7 -4.395 6.969 14.261 1.00 0.00 P ATOM 185 OP1 DT A 7 -5.663 6.577 13.615 1.00 0.00 O ATOM 186 OP2 DT A 7 -4.573 7.916 15.377 1.00 0.00 O ATOM 187 O5' DT A 7 -3.712 5.631 14.832 1.00 0.00 O ATOM 188 C5' DT A 7 -2.614 5.690 15.732 1.00 0.00 C ATOM 189 C4' DT A 7 -1.597 4.631 15.326 1.00 0.00 C ATOM 190 O4' DT A 7 -0.672 5.175 14.419 1.00 0.00 O ATOM 191 C3' DT A 7 -0.799 4.061 16.504 1.00 0.00 C ATOM 192 O3' DT A 7 -0.900 2.642 16.473 1.00 0.00 O ATOM 193 C2' DT A 7 0.623 4.517 16.179 1.00 0.00 C ATOM 194 C1' DT A 7 0.566 4.554 14.654 1.00 0.00 C ATOM 195 N1 DT A 7 1.651 5.278 13.936 1.00 0.00 N ATOM 196 C2 DT A 7 2.829 4.565 13.719 1.00 0.00 C ATOM 197 O2 DT A 7 3.183 3.636 14.429 1.00 0.00 O ATOM 198 N3 DT A 7 3.595 4.940 12.636 1.00 0.00 N ATOM 199 C4 DT A 7 3.321 5.990 11.782 1.00 0.00 C ATOM 200 O4 DT A 7 4.049 6.165 10.812 1.00 0.00 O ATOM 201 C5 DT A 7 2.154 6.790 12.157 1.00 0.00 C ATOM 202 C7 DT A 7 1.747 8.001 11.334 1.00 0.00 C ATOM 203 C6 DT A 7 1.383 6.429 13.217 1.00 0.00 C ATOM 0 H5' DT A 7 -2.952 5.518 16.754 1.00 0.00 H new ATOM 0 H5'' DT A 7 -2.159 6.680 15.710 1.00 0.00 H new ATOM 0 H4' DT A 7 -2.179 3.823 14.883 1.00 0.00 H new ATOM 0 H3' DT A 7 -1.132 4.383 17.491 1.00 0.00 H new ATOM 0 H2' DT A 7 0.853 5.492 16.608 1.00 0.00 H new ATOM 0 H2'' DT A 7 1.376 3.820 16.548 1.00 0.00 H new ATOM 0 H1' DT A 7 0.695 3.544 14.264 1.00 0.00 H new ATOM 0 H3 DT A 7 4.437 4.395 12.449 1.00 0.00 H new ATOM 0 H71 DT A 7 0.667 8.137 11.396 1.00 0.00 H new ATOM 0 H72 DT A 7 2.247 8.889 11.721 1.00 0.00 H new ATOM 0 H73 DT A 7 2.034 7.847 10.294 1.00 0.00 H new ATOM 0 H6 DT A 7 0.548 7.051 13.502 1.00 0.00 H new ATOM 216 P DG A 8 -2.274 1.857 16.828 1.00 0.00 P ATOM 217 OP1 DG A 8 -2.421 0.758 15.852 1.00 0.00 O ATOM 218 OP2 DG A 8 -3.370 2.853 16.849 1.00 0.00 O ATOM 219 O5' DG A 8 -2.063 1.283 18.322 1.00 0.00 O ATOM 220 C5' DG A 8 -0.943 0.491 18.712 1.00 0.00 C ATOM 221 C4' DG A 8 -1.202 -1.023 18.623 1.00 0.00 C ATOM 222 O4' DG A 8 -1.114 -1.484 17.285 1.00 0.00 O ATOM 223 C3' DG A 8 -0.183 -1.850 19.435 1.00 0.00 C ATOM 224 O3' DG A 8 -0.789 -2.533 20.518 1.00 0.00 O ATOM 225 C2' DG A 8 0.341 -2.883 18.429 1.00 0.00 C ATOM 226 C1' DG A 8 0.088 -2.201 17.090 1.00 0.00 C ATOM 227 N9 DG A 8 1.187 -1.309 16.642 1.00 0.00 N ATOM 228 C8 DG A 8 2.419 -1.078 17.209 1.00 0.00 C ATOM 229 N7 DG A 8 3.237 -0.394 16.462 1.00 0.00 N ATOM 230 C5 DG A 8 2.493 -0.131 15.311 1.00 0.00 C ATOM 231 C6 DG A 8 2.850 0.513 14.078 1.00 0.00 C ATOM 232 O6 DG A 8 3.945 0.914 13.685 1.00 0.00 O ATOM 233 N1 DG A 8 1.781 0.634 13.215 1.00 0.00 N ATOM 234 C2 DG A 8 0.582 0.017 13.389 1.00 0.00 C ATOM 235 N2 DG A 8 -0.294 0.113 12.415 1.00 0.00 N ATOM 236 N3 DG A 8 0.242 -0.675 14.470 1.00 0.00 N ATOM 237 C4 DG A 8 1.231 -0.680 15.418 1.00 0.00 C ATOM 0 H5' DG A 8 -0.667 0.745 19.735 1.00 0.00 H new ATOM 0 H5'' DG A 8 -0.091 0.744 18.080 1.00 0.00 H new ATOM 0 H4' DG A 8 -2.205 -1.161 19.028 1.00 0.00 H new ATOM 0 H3' DG A 8 0.587 -1.211 19.866 1.00 0.00 H new ATOM 0 H2' DG A 8 1.399 -3.097 18.581 1.00 0.00 H new ATOM 0 H2'' DG A 8 -0.191 -3.831 18.508 1.00 0.00 H new ATOM 0 HO3' DG A 8 -0.109 -3.045 21.004 1.00 0.00 H new ATOM 0 H1' DG A 8 0.026 -2.940 16.291 1.00 0.00 H new ATOM 0 H8 DG A 8 2.686 -1.435 18.193 1.00 0.00 H new ATOM 0 H1 DG A 8 1.898 1.225 12.392 1.00 0.00 H new ATOM 0 H21 DG A 8 -1.206 -0.335 12.504 1.00 0.00 H new ATOM 0 H22 DG A 8 -0.062 0.635 11.570 1.00 0.00 H new TER 250 DG A 8 HETATM 251 NA NA A 101 1.073 -4.311 0.406 1.00 0.00 NA HETATM 252 NA NA A 102 0.088 5.247 0.392 1.00 0.00 NA HETATM 253 NA NA A 103 0.412 -8.234 10.362 1.00 0.00 NA HETATM 254 NA NA A 104 -2.347 0.545 13.661 1.00 0.00 NA HETATM 255 NA NA A 105 -4.495 3.461 15.079 1.00 0.00 NA HETATM 256 NA NA A 106 -3.304 6.211 5.303 1.00 0.00 NA HETATM 257 NA NA A 107 -6.765 8.100 14.932 1.00 0.00 NA