USER MOD reduce.3.24.130724 H: found=0, std=0, add=79, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 79 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 DG O5' : rot -25:sc= 0.0195 USER MOD Single : A 7 DC O3' : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 O5' DG A 1 4.717 -0.182 10.706 1.00 0.00 O ATOM 2 C5' DG A 1 4.456 1.108 10.189 1.00 0.00 C ATOM 3 C4' DG A 1 5.349 1.338 8.962 1.00 0.00 C ATOM 4 O4' DG A 1 5.016 0.350 7.987 1.00 0.00 O ATOM 5 C3' DG A 1 5.075 2.695 8.314 1.00 0.00 C ATOM 6 O3' DG A 1 6.254 3.103 7.644 1.00 0.00 O ATOM 7 C2' DG A 1 3.911 2.373 7.377 1.00 0.00 C ATOM 8 C1' DG A 1 4.224 0.937 6.954 1.00 0.00 C ATOM 9 N9 DG A 1 3.023 0.102 6.658 1.00 0.00 N ATOM 10 C8 DG A 1 1.818 -0.004 7.323 1.00 0.00 C ATOM 11 N7 DG A 1 1.014 -0.911 6.843 1.00 0.00 N ATOM 12 C5 DG A 1 1.708 -1.424 5.744 1.00 0.00 C ATOM 13 C6 DG A 1 1.350 -2.431 4.779 1.00 0.00 C ATOM 14 O6 DG A 1 0.336 -3.121 4.698 1.00 0.00 O ATOM 15 N1 DG A 1 2.316 -2.619 3.808 1.00 0.00 N ATOM 16 C2 DG A 1 3.482 -1.918 3.745 1.00 0.00 C ATOM 17 N2 DG A 1 4.299 -2.200 2.759 1.00 0.00 N ATOM 18 N3 DG A 1 3.852 -0.990 4.627 1.00 0.00 N ATOM 19 C4 DG A 1 2.921 -0.784 5.606 1.00 0.00 C ATOM 0 H5' DG A 1 4.654 1.866 10.947 1.00 0.00 H new ATOM 0 H5'' DG A 1 3.405 1.199 9.914 1.00 0.00 H new ATOM 0 H4' DG A 1 6.389 1.290 9.284 1.00 0.00 H new ATOM 0 H3' DG A 1 4.821 3.516 8.985 1.00 0.00 H new ATOM 0 H2' DG A 1 2.948 2.448 7.883 1.00 0.00 H new ATOM 0 H2'' DG A 1 3.876 3.050 6.524 1.00 0.00 H new ATOM 0 HO5' DG A 1 5.069 -0.755 9.993 1.00 0.00 H new ATOM 0 H1' DG A 1 4.761 0.974 6.006 1.00 0.00 H new ATOM 0 H8 DG A 1 1.562 0.614 8.171 1.00 0.00 H new ATOM 0 H1 DG A 1 2.145 -3.327 3.094 1.00 0.00 H new ATOM 0 H21 DG A 1 5.184 -1.701 2.671 1.00 0.00 H new ATOM 0 H22 DG A 1 4.049 -2.919 2.080 1.00 0.00 H new ATOM 32 P DC A 2 6.429 4.586 7.037 1.00 0.00 P ATOM 33 OP1 DC A 2 7.875 4.862 6.905 1.00 0.00 O ATOM 34 OP2 DC A 2 5.560 5.500 7.808 1.00 0.00 O ATOM 35 O5' DC A 2 5.808 4.397 5.566 1.00 0.00 O ATOM 36 C5' DC A 2 6.496 3.659 4.570 1.00 0.00 C ATOM 37 C4' DC A 2 5.597 3.434 3.353 1.00 0.00 C ATOM 38 O4' DC A 2 4.544 2.516 3.641 1.00 0.00 O ATOM 39 C3' DC A 2 4.963 4.712 2.782 1.00 0.00 C ATOM 40 O3' DC A 2 5.430 4.876 1.449 1.00 0.00 O ATOM 41 C2' DC A 2 3.491 4.334 2.823 1.00 0.00 C ATOM 42 C1' DC A 2 3.481 2.807 2.753 1.00 0.00 C ATOM 43 N1 DC A 2 2.249 2.093 3.196 1.00 0.00 N ATOM 44 C2 DC A 2 1.835 0.959 2.488 1.00 0.00 C ATOM 45 O2 DC A 2 2.450 0.546 1.505 1.00 0.00 O ATOM 46 N3 DC A 2 0.732 0.271 2.888 1.00 0.00 N ATOM 47 C4 DC A 2 0.056 0.680 3.947 1.00 0.00 C ATOM 48 N4 DC A 2 -0.972 -0.050 4.303 1.00 0.00 N ATOM 49 C5 DC A 2 0.429 1.826 4.706 1.00 0.00 C ATOM 50 C6 DC A 2 1.504 2.528 4.264 1.00 0.00 C ATOM 0 H5' DC A 2 6.815 2.699 4.976 1.00 0.00 H new ATOM 0 H5'' DC A 2 7.397 4.194 4.270 1.00 0.00 H new ATOM 0 H4' DC A 2 6.274 3.031 2.600 1.00 0.00 H new ATOM 0 H3' DC A 2 5.182 5.644 3.303 1.00 0.00 H new ATOM 0 H2' DC A 2 3.015 4.692 3.736 1.00 0.00 H new ATOM 0 H2'' DC A 2 2.946 4.772 1.987 1.00 0.00 H new ATOM 0 H1' DC A 2 3.554 2.472 1.718 1.00 0.00 H new ATOM 0 H41 DC A 2 -1.531 0.217 5.113 1.00 0.00 H new ATOM 0 H42 DC A 2 -1.213 -0.886 3.770 1.00 0.00 H new ATOM 0 H5 DC A 2 -0.116 2.122 5.590 1.00 0.00 H new ATOM 0 H6 DC A 2 1.778 3.446 4.762 1.00 0.00 H new ATOM 62 P DG A 3 4.885 6.029 0.457 1.00 0.00 P ATOM 63 OP1 DG A 3 5.914 6.269 -0.576 1.00 0.00 O ATOM 64 OP2 DG A 3 4.372 7.151 1.271 1.00 0.00 O ATOM 65 O5' DG A 3 3.632 5.298 -0.242 1.00 0.00 O ATOM 66 C5' DG A 3 3.817 4.139 -1.040 1.00 0.00 C ATOM 67 C4' DG A 3 2.498 3.613 -1.624 1.00 0.00 C ATOM 68 O4' DG A 3 1.599 3.270 -0.575 1.00 0.00 O ATOM 69 C3' DG A 3 1.780 4.614 -2.535 1.00 0.00 C ATOM 70 O3' DG A 3 1.222 3.863 -3.604 1.00 0.00 O ATOM 71 C2' DG A 3 0.744 5.207 -1.585 1.00 0.00 C ATOM 72 C1' DG A 3 0.378 3.975 -0.763 1.00 0.00 C ATOM 73 N9 DG A 3 -0.209 4.246 0.571 1.00 0.00 N ATOM 74 C8 DG A 3 0.100 5.233 1.470 1.00 0.00 C ATOM 75 N7 DG A 3 -0.371 5.046 2.676 1.00 0.00 N ATOM 76 C5 DG A 3 -1.163 3.898 2.527 1.00 0.00 C ATOM 77 C6 DG A 3 -2.067 3.229 3.429 1.00 0.00 C ATOM 78 O6 DG A 3 -2.349 3.489 4.595 1.00 0.00 O ATOM 79 N1 DG A 3 -2.710 2.137 2.866 1.00 0.00 N ATOM 80 C2 DG A 3 -2.510 1.716 1.585 1.00 0.00 C ATOM 81 N2 DG A 3 -3.106 0.615 1.190 1.00 0.00 N ATOM 82 N3 DG A 3 -1.703 2.320 0.720 1.00 0.00 N ATOM 83 C4 DG A 3 -1.068 3.411 1.242 1.00 0.00 C ATOM 0 H5' DG A 3 4.282 3.358 -0.439 1.00 0.00 H new ATOM 0 H5'' DG A 3 4.506 4.368 -1.853 1.00 0.00 H new ATOM 0 H4' DG A 3 2.775 2.746 -2.224 1.00 0.00 H new ATOM 0 H3' DG A 3 2.378 5.400 -2.996 1.00 0.00 H new ATOM 0 H2' DG A 3 1.156 6.007 -0.970 1.00 0.00 H new ATOM 0 H2'' DG A 3 -0.114 5.621 -2.114 1.00 0.00 H new ATOM 0 H1' DG A 3 -0.395 3.431 -1.306 1.00 0.00 H new ATOM 0 H8 DG A 3 0.687 6.099 1.203 1.00 0.00 H new ATOM 0 H1 DG A 3 -3.371 1.618 3.444 1.00 0.00 H new ATOM 0 H21 DG A 3 -2.974 0.277 0.237 1.00 0.00 H new ATOM 0 H22 DG A 3 -3.701 0.097 1.836 1.00 0.00 H new ATOM 95 P DA A 4 0.309 4.511 -4.764 1.00 0.00 P ATOM 96 OP1 DA A 4 0.624 3.825 -6.034 1.00 0.00 O ATOM 97 OP2 DA A 4 0.397 5.985 -4.672 1.00 0.00 O ATOM 98 O5' DA A 4 -1.162 4.060 -4.286 1.00 0.00 O ATOM 99 C5' DA A 4 -1.556 2.695 -4.333 1.00 0.00 C ATOM 100 C4' DA A 4 -3.027 2.504 -3.943 1.00 0.00 C ATOM 101 O4' DA A 4 -3.209 2.799 -2.570 1.00 0.00 O ATOM 102 C3' DA A 4 -3.958 3.402 -4.770 1.00 0.00 C ATOM 103 O3' DA A 4 -5.127 2.637 -5.016 1.00 0.00 O ATOM 104 C2' DA A 4 -4.290 4.495 -3.763 1.00 0.00 C ATOM 105 C1' DA A 4 -4.307 3.680 -2.469 1.00 0.00 C ATOM 106 N9 DA A 4 -4.132 4.479 -1.245 1.00 0.00 N ATOM 107 C8 DA A 4 -3.100 5.322 -0.930 1.00 0.00 C ATOM 108 N7 DA A 4 -3.120 5.754 0.304 1.00 0.00 N ATOM 109 C5 DA A 4 -4.273 5.158 0.831 1.00 0.00 C ATOM 110 C6 DA A 4 -4.893 5.134 2.102 1.00 0.00 C ATOM 111 N6 DA A 4 -4.399 5.705 3.186 1.00 0.00 N ATOM 112 N1 DA A 4 -6.051 4.489 2.292 1.00 0.00 N ATOM 113 C2 DA A 4 -6.572 3.855 1.245 1.00 0.00 C ATOM 114 N3 DA A 4 -6.089 3.743 0.015 1.00 0.00 N ATOM 115 C4 DA A 4 -4.915 4.415 -0.123 1.00 0.00 C ATOM 0 H5' DA A 4 -0.925 2.113 -3.661 1.00 0.00 H new ATOM 0 H5'' DA A 4 -1.395 2.306 -5.338 1.00 0.00 H new ATOM 0 H4' DA A 4 -3.281 1.463 -4.143 1.00 0.00 H new ATOM 0 H3' DA A 4 -3.558 3.775 -5.713 1.00 0.00 H new ATOM 0 H2' DA A 4 -3.540 5.286 -3.746 1.00 0.00 H new ATOM 0 H2'' DA A 4 -5.249 4.970 -3.967 1.00 0.00 H new ATOM 0 H1' DA A 4 -5.280 3.196 -2.377 1.00 0.00 H new ATOM 0 H8 DA A 4 -2.336 5.605 -1.639 1.00 0.00 H new ATOM 0 H61 DA A 4 -4.905 5.645 4.070 1.00 0.00 H new ATOM 0 H62 DA A 4 -3.512 6.206 3.139 1.00 0.00 H new ATOM 0 H2 DA A 4 -7.518 3.364 1.421 1.00 0.00 H new ATOM 127 P DA A 5 -6.026 2.800 -6.339 1.00 0.00 P ATOM 128 OP1 DA A 5 -5.563 3.963 -7.127 1.00 0.00 O ATOM 129 OP2 DA A 5 -7.453 2.621 -5.992 1.00 0.00 O ATOM 130 O5' DA A 5 -5.446 1.433 -6.972 1.00 0.00 O ATOM 131 C5' DA A 5 -5.931 0.181 -6.508 1.00 0.00 C ATOM 132 C4' DA A 5 -4.859 -0.914 -6.600 1.00 0.00 C ATOM 133 O4' DA A 5 -3.843 -0.586 -5.656 1.00 0.00 O ATOM 134 C3' DA A 5 -5.402 -2.291 -6.172 1.00 0.00 C ATOM 135 O3' DA A 5 -4.812 -3.274 -7.010 1.00 0.00 O ATOM 136 C2' DA A 5 -4.941 -2.372 -4.713 1.00 0.00 C ATOM 137 C1' DA A 5 -3.579 -1.704 -4.836 1.00 0.00 C ATOM 138 N9 DA A 5 -2.952 -1.235 -3.579 1.00 0.00 N ATOM 139 C8 DA A 5 -3.523 -0.934 -2.364 1.00 0.00 C ATOM 140 N7 DA A 5 -2.706 -0.388 -1.503 1.00 0.00 N ATOM 141 C5 DA A 5 -1.493 -0.348 -2.203 1.00 0.00 C ATOM 142 C6 DA A 5 -0.196 0.145 -1.923 1.00 0.00 C ATOM 143 N6 DA A 5 0.136 0.804 -0.831 1.00 0.00 N ATOM 144 N1 DA A 5 0.802 -0.006 -2.798 1.00 0.00 N ATOM 145 C2 DA A 5 0.531 -0.603 -3.951 1.00 0.00 C ATOM 146 N3 DA A 5 -0.636 -1.078 -4.372 1.00 0.00 N ATOM 147 C4 DA A 5 -1.621 -0.914 -3.443 1.00 0.00 C ATOM 0 H5' DA A 5 -6.801 -0.112 -7.095 1.00 0.00 H new ATOM 0 H5'' DA A 5 -6.262 0.280 -5.474 1.00 0.00 H new ATOM 0 H4' DA A 5 -4.511 -0.965 -7.632 1.00 0.00 H new ATOM 0 H3' DA A 5 -6.478 -2.441 -6.257 1.00 0.00 H new ATOM 0 H2' DA A 5 -5.607 -1.840 -4.034 1.00 0.00 H new ATOM 0 H2'' DA A 5 -4.872 -3.398 -4.353 1.00 0.00 H new ATOM 0 H1' DA A 5 -2.863 -2.433 -5.215 1.00 0.00 H new ATOM 0 H8 DA A 5 -4.561 -1.133 -2.140 1.00 0.00 H new ATOM 0 H61 DA A 5 1.095 1.128 -0.702 1.00 0.00 H new ATOM 0 H62 DA A 5 -0.566 0.990 -0.115 1.00 0.00 H new ATOM 0 H2 DA A 5 1.362 -0.717 -4.632 1.00 0.00 H new ATOM 159 P DG A 6 -5.065 -4.859 -6.823 1.00 0.00 P ATOM 160 OP1 DG A 6 -4.818 -5.524 -8.120 1.00 0.00 O ATOM 161 OP2 DG A 6 -6.352 -5.045 -6.120 1.00 0.00 O ATOM 162 O5' DG A 6 -3.864 -5.239 -5.816 1.00 0.00 O ATOM 163 C5' DG A 6 -2.513 -5.087 -6.221 1.00 0.00 C ATOM 164 C4' DG A 6 -1.548 -5.169 -5.038 1.00 0.00 C ATOM 165 O4' DG A 6 -1.894 -4.278 -3.992 1.00 0.00 O ATOM 166 C3' DG A 6 -1.435 -6.561 -4.412 1.00 0.00 C ATOM 167 O3' DG A 6 -0.404 -7.275 -5.081 1.00 0.00 O ATOM 168 C2' DG A 6 -1.126 -6.245 -2.940 1.00 0.00 C ATOM 169 C1' DG A 6 -1.188 -4.723 -2.857 1.00 0.00 C ATOM 170 N9 DG A 6 -1.748 -4.202 -1.585 1.00 0.00 N ATOM 171 C8 DG A 6 -2.912 -4.475 -0.889 1.00 0.00 C ATOM 172 N7 DG A 6 -3.013 -3.864 0.258 1.00 0.00 N ATOM 173 C5 DG A 6 -1.815 -3.166 0.378 1.00 0.00 C ATOM 174 C6 DG A 6 -1.319 -2.310 1.420 1.00 0.00 C ATOM 175 O6 DG A 6 -1.861 -1.956 2.469 1.00 0.00 O ATOM 176 N1 DG A 6 -0.039 -1.850 1.178 1.00 0.00 N ATOM 177 C2 DG A 6 0.699 -2.189 0.087 1.00 0.00 C ATOM 178 N2 DG A 6 1.904 -1.680 -0.009 1.00 0.00 N ATOM 179 N3 DG A 6 0.264 -2.967 -0.904 1.00 0.00 N ATOM 180 C4 DG A 6 -1.014 -3.416 -0.714 1.00 0.00 C ATOM 0 H5' DG A 6 -2.391 -4.127 -6.723 1.00 0.00 H new ATOM 0 H5'' DG A 6 -2.263 -5.860 -6.947 1.00 0.00 H new ATOM 0 H4' DG A 6 -0.591 -4.898 -5.484 1.00 0.00 H new ATOM 0 H3' DG A 6 -2.318 -7.195 -4.493 1.00 0.00 H new ATOM 0 H2' DG A 6 -1.853 -6.709 -2.273 1.00 0.00 H new ATOM 0 H2'' DG A 6 -0.144 -6.619 -2.651 1.00 0.00 H new ATOM 0 H1' DG A 6 -0.174 -4.323 -2.853 1.00 0.00 H new ATOM 0 H8 DG A 6 -3.675 -5.140 -1.265 1.00 0.00 H new ATOM 0 H1 DG A 6 0.379 -1.217 1.860 1.00 0.00 H new ATOM 0 H21 DG A 6 2.492 -1.908 -0.811 1.00 0.00 H new ATOM 0 H22 DG A 6 2.254 -1.056 0.718 1.00 0.00 H new ATOM 192 P DC A 7 0.131 -8.721 -4.600 1.00 0.00 P ATOM 193 OP1 DC A 7 0.712 -9.428 -5.760 1.00 0.00 O ATOM 194 OP2 DC A 7 -0.903 -9.368 -3.765 1.00 0.00 O ATOM 195 O5' DC A 7 1.341 -8.273 -3.643 1.00 0.00 O ATOM 196 C5' DC A 7 2.444 -7.547 -4.160 1.00 0.00 C ATOM 197 C4' DC A 7 3.370 -7.092 -3.029 1.00 0.00 C ATOM 198 O4' DC A 7 2.749 -6.094 -2.239 1.00 0.00 O ATOM 199 C3' DC A 7 3.763 -8.236 -2.088 1.00 0.00 C ATOM 200 O3' DC A 7 4.999 -8.827 -2.450 1.00 0.00 O ATOM 201 C2' DC A 7 3.855 -7.575 -0.722 1.00 0.00 C ATOM 202 C1' DC A 7 3.308 -6.144 -0.942 1.00 0.00 C ATOM 203 N1 DC A 7 2.259 -5.872 0.088 1.00 0.00 N ATOM 204 C2 DC A 7 2.478 -4.923 1.087 1.00 0.00 C ATOM 205 O2 DC A 7 3.533 -4.295 1.155 1.00 0.00 O ATOM 206 N3 DC A 7 1.520 -4.694 2.021 1.00 0.00 N ATOM 207 C4 DC A 7 0.385 -5.376 1.968 1.00 0.00 C ATOM 208 N4 DC A 7 -0.509 -5.073 2.876 1.00 0.00 N ATOM 209 C5 DC A 7 0.130 -6.381 0.985 1.00 0.00 C ATOM 210 C6 DC A 7 1.094 -6.611 0.058 1.00 0.00 C ATOM 0 H5' DC A 7 2.087 -6.680 -4.715 1.00 0.00 H new ATOM 0 H5'' DC A 7 2.998 -8.169 -4.863 1.00 0.00 H new ATOM 0 H4' DC A 7 4.263 -6.707 -3.521 1.00 0.00 H new ATOM 0 H3' DC A 7 3.041 -9.052 -2.119 1.00 0.00 H new ATOM 0 H2' DC A 7 3.266 -8.115 0.020 1.00 0.00 H new ATOM 0 H2'' DC A 7 4.883 -7.555 -0.360 1.00 0.00 H new ATOM 0 HO3' DC A 7 5.212 -9.550 -1.823 1.00 0.00 H new ATOM 0 H1' DC A 7 4.095 -5.396 -0.850 1.00 0.00 H new ATOM 0 H41 DC A 7 -1.405 -5.560 2.892 1.00 0.00 H new ATOM 0 H42 DC A 7 -0.309 -4.350 3.567 1.00 0.00 H new ATOM 0 H5 DC A 7 -0.796 -6.937 0.980 1.00 0.00 H new ATOM 0 H6 DC A 7 0.950 -7.368 -0.699 1.00 0.00 H new TER 223 DC A 7