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 -26:sc= 0.0341 USER MOD Single : A 7 DC O3' : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 O5' DG A 1 6.100 -3.563 8.990 1.00 0.00 O ATOM 2 C5' DG A 1 5.179 -2.547 9.332 1.00 0.00 C ATOM 3 C4' DG A 1 5.553 -1.271 8.562 1.00 0.00 C ATOM 4 O4' DG A 1 5.478 -1.560 7.168 1.00 0.00 O ATOM 5 C3' DG A 1 4.567 -0.132 8.822 1.00 0.00 C ATOM 6 O3' DG A 1 5.256 1.090 8.627 1.00 0.00 O ATOM 7 C2' DG A 1 3.483 -0.406 7.781 1.00 0.00 C ATOM 8 C1' DG A 1 4.296 -0.980 6.618 1.00 0.00 C ATOM 9 N9 DG A 1 3.568 -1.985 5.795 1.00 0.00 N ATOM 10 C8 DG A 1 2.676 -2.964 6.175 1.00 0.00 C ATOM 11 N7 DG A 1 2.285 -3.743 5.208 1.00 0.00 N ATOM 12 C5 DG A 1 2.933 -3.228 4.083 1.00 0.00 C ATOM 13 C6 DG A 1 2.896 -3.628 2.702 1.00 0.00 C ATOM 14 O6 DG A 1 2.287 -4.553 2.169 1.00 0.00 O ATOM 15 N1 DG A 1 3.670 -2.826 1.884 1.00 0.00 N ATOM 16 C2 DG A 1 4.373 -1.747 2.321 1.00 0.00 C ATOM 17 N2 DG A 1 5.067 -1.090 1.424 1.00 0.00 N ATOM 18 N3 DG A 1 4.437 -1.348 3.591 1.00 0.00 N ATOM 19 C4 DG A 1 3.696 -2.133 4.431 1.00 0.00 C ATOM 0 H5' DG A 1 5.201 -2.362 10.406 1.00 0.00 H new ATOM 0 H5'' DG A 1 4.164 -2.856 9.083 1.00 0.00 H new ATOM 0 H4' DG A 1 6.548 -0.966 8.886 1.00 0.00 H new ATOM 0 H3' DG A 1 4.140 -0.070 9.823 1.00 0.00 H new ATOM 0 H2' DG A 1 2.737 -1.112 8.145 1.00 0.00 H new ATOM 0 H2'' DG A 1 2.951 0.502 7.498 1.00 0.00 H new ATOM 0 HO5' DG A 1 6.461 -3.390 8.096 1.00 0.00 H new ATOM 0 H1' DG A 1 4.518 -0.162 5.932 1.00 0.00 H new ATOM 0 H8 DG A 1 2.330 -3.076 7.192 1.00 0.00 H new ATOM 0 H1 DG A 1 3.717 -3.058 0.892 1.00 0.00 H new ATOM 0 H21 DG A 1 5.612 -0.273 1.699 1.00 0.00 H new ATOM 0 H22 DG A 1 5.062 -1.396 0.451 1.00 0.00 H new ATOM 32 P DC A 2 4.583 2.515 8.963 1.00 0.00 P ATOM 33 OP1 DC A 2 5.664 3.486 9.230 1.00 0.00 O ATOM 34 OP2 DC A 2 3.513 2.291 9.960 1.00 0.00 O ATOM 35 O5' DC A 2 3.908 2.875 7.549 1.00 0.00 O ATOM 36 C5' DC A 2 4.708 3.216 6.428 1.00 0.00 C ATOM 37 C4' DC A 2 3.849 3.373 5.170 1.00 0.00 C ATOM 38 O4' DC A 2 3.324 2.122 4.747 1.00 0.00 O ATOM 39 C3' DC A 2 2.663 4.332 5.345 1.00 0.00 C ATOM 40 O3' DC A 2 2.810 5.346 4.359 1.00 0.00 O ATOM 41 C2' DC A 2 1.471 3.411 5.090 1.00 0.00 C ATOM 42 C1' DC A 2 2.067 2.364 4.148 1.00 0.00 C ATOM 43 N1 DC A 2 1.348 1.069 3.988 1.00 0.00 N ATOM 44 C2 DC A 2 1.409 0.423 2.749 1.00 0.00 C ATOM 45 O2 DC A 2 1.964 0.932 1.774 1.00 0.00 O ATOM 46 N3 DC A 2 0.859 -0.810 2.598 1.00 0.00 N ATOM 47 C4 DC A 2 0.303 -1.409 3.637 1.00 0.00 C ATOM 48 N4 DC A 2 -0.200 -2.599 3.410 1.00 0.00 N ATOM 49 C5 DC A 2 0.256 -0.823 4.935 1.00 0.00 C ATOM 50 C6 DC A 2 0.765 0.429 5.058 1.00 0.00 C ATOM 0 H5' DC A 2 5.460 2.444 6.265 1.00 0.00 H new ATOM 0 H5'' DC A 2 5.242 4.145 6.627 1.00 0.00 H new ATOM 0 H4' DC A 2 4.527 3.791 4.426 1.00 0.00 H new ATOM 0 H3' DC A 2 2.569 4.839 6.305 1.00 0.00 H new ATOM 0 H2' DC A 2 1.097 2.964 6.011 1.00 0.00 H new ATOM 0 H2'' DC A 2 0.637 3.942 4.632 1.00 0.00 H new ATOM 0 H1' DC A 2 2.048 2.753 3.130 1.00 0.00 H new ATOM 0 H41 DC A 2 -0.644 -3.118 4.168 1.00 0.00 H new ATOM 0 H42 DC A 2 -0.147 -3.005 2.476 1.00 0.00 H new ATOM 0 H5 DC A 2 -0.164 -1.349 5.779 1.00 0.00 H new ATOM 0 H6 DC A 2 0.712 0.932 6.012 1.00 0.00 H new ATOM 62 P DG A 3 1.719 6.510 4.115 1.00 0.00 P ATOM 63 OP1 DG A 3 2.404 7.664 3.495 1.00 0.00 O ATOM 64 OP2 DG A 3 0.924 6.686 5.349 1.00 0.00 O ATOM 65 O5' DG A 3 0.785 5.822 3.000 1.00 0.00 O ATOM 66 C5' DG A 3 1.300 5.480 1.723 1.00 0.00 C ATOM 67 C4' DG A 3 0.260 4.752 0.860 1.00 0.00 C ATOM 68 O4' DG A 3 -0.163 3.562 1.518 1.00 0.00 O ATOM 69 C3' DG A 3 -0.992 5.591 0.569 1.00 0.00 C ATOM 70 O3' DG A 3 -1.393 5.287 -0.761 1.00 0.00 O ATOM 71 C2' DG A 3 -1.951 5.071 1.635 1.00 0.00 C ATOM 72 C1' DG A 3 -1.582 3.589 1.626 1.00 0.00 C ATOM 73 N9 DG A 3 -2.002 2.817 2.820 1.00 0.00 N ATOM 74 C8 DG A 3 -2.156 3.229 4.123 1.00 0.00 C ATOM 75 N7 DG A 3 -2.383 2.256 4.968 1.00 0.00 N ATOM 76 C5 DG A 3 -2.504 1.129 4.145 1.00 0.00 C ATOM 77 C6 DG A 3 -2.841 -0.240 4.436 1.00 0.00 C ATOM 78 O6 DG A 3 -3.047 -0.787 5.517 1.00 0.00 O ATOM 79 N1 DG A 3 -2.947 -1.036 3.307 1.00 0.00 N ATOM 80 C2 DG A 3 -2.740 -0.585 2.039 1.00 0.00 C ATOM 81 N2 DG A 3 -2.802 -1.452 1.057 1.00 0.00 N ATOM 82 N3 DG A 3 -2.408 0.665 1.735 1.00 0.00 N ATOM 83 C4 DG A 3 -2.313 1.480 2.827 1.00 0.00 C ATOM 0 H5' DG A 3 2.178 4.846 1.844 1.00 0.00 H new ATOM 0 H5'' DG A 3 1.628 6.384 1.210 1.00 0.00 H new ATOM 0 H4' DG A 3 0.754 4.542 -0.088 1.00 0.00 H new ATOM 0 H3' DG A 3 -0.898 6.676 0.615 1.00 0.00 H new ATOM 0 H2' DG A 3 -1.785 5.536 2.607 1.00 0.00 H new ATOM 0 H2'' DG A 3 -2.996 5.242 1.374 1.00 0.00 H new ATOM 0 H1' DG A 3 -2.110 3.107 0.803 1.00 0.00 H new ATOM 0 H8 DG A 3 -2.095 4.265 4.423 1.00 0.00 H new ATOM 0 H1 DG A 3 -3.195 -2.017 3.433 1.00 0.00 H new ATOM 0 H21 DG A 3 -2.652 -1.146 0.096 1.00 0.00 H new ATOM 0 H22 DG A 3 -3.001 -2.433 1.254 1.00 0.00 H new ATOM 95 P DA A 4 -2.699 5.919 -1.470 1.00 0.00 P ATOM 96 OP1 DA A 4 -2.348 6.272 -2.861 1.00 0.00 O ATOM 97 OP2 DA A 4 -3.287 6.935 -0.571 1.00 0.00 O ATOM 98 O5' DA A 4 -3.679 4.639 -1.499 1.00 0.00 O ATOM 99 C5' DA A 4 -3.380 3.511 -2.312 1.00 0.00 C ATOM 100 C4' DA A 4 -4.414 2.386 -2.159 1.00 0.00 C ATOM 101 O4' DA A 4 -4.440 1.985 -0.799 1.00 0.00 O ATOM 102 C3' DA A 4 -5.828 2.825 -2.555 1.00 0.00 C ATOM 103 O3' DA A 4 -6.488 1.722 -3.156 1.00 0.00 O ATOM 104 C2' DA A 4 -6.479 3.066 -1.198 1.00 0.00 C ATOM 105 C1' DA A 4 -5.787 1.982 -0.372 1.00 0.00 C ATOM 106 N9 DA A 4 -5.795 2.242 1.076 1.00 0.00 N ATOM 107 C8 DA A 4 -5.341 3.356 1.735 1.00 0.00 C ATOM 108 N7 DA A 4 -5.296 3.232 3.035 1.00 0.00 N ATOM 109 C5 DA A 4 -5.773 1.933 3.244 1.00 0.00 C ATOM 110 C6 DA A 4 -5.926 1.103 4.378 1.00 0.00 C ATOM 111 N6 DA A 4 -5.526 1.412 5.598 1.00 0.00 N ATOM 112 N1 DA A 4 -6.411 -0.136 4.260 1.00 0.00 N ATOM 113 C2 DA A 4 -6.722 -0.567 3.044 1.00 0.00 C ATOM 114 N3 DA A 4 -6.597 0.074 1.888 1.00 0.00 N ATOM 115 C4 DA A 4 -6.106 1.333 2.058 1.00 0.00 C ATOM 0 H5' DA A 4 -2.392 3.131 -2.051 1.00 0.00 H new ATOM 0 H5'' DA A 4 -3.337 3.821 -3.356 1.00 0.00 H new ATOM 0 H4' DA A 4 -4.119 1.573 -2.822 1.00 0.00 H new ATOM 0 H3' DA A 4 -5.857 3.676 -3.236 1.00 0.00 H new ATOM 0 H2' DA A 4 -6.285 4.068 -0.815 1.00 0.00 H new ATOM 0 H2'' DA A 4 -7.561 2.940 -1.227 1.00 0.00 H new ATOM 0 H1' DA A 4 -6.313 1.039 -0.522 1.00 0.00 H new ATOM 0 H8 DA A 4 -5.046 4.260 1.223 1.00 0.00 H new ATOM 0 H61 DA A 4 -5.674 0.756 6.365 1.00 0.00 H new ATOM 0 H62 DA A 4 -5.069 2.307 5.773 1.00 0.00 H new ATOM 0 H2 DA A 4 -7.128 -1.566 2.988 1.00 0.00 H new ATOM 127 P DA A 5 -7.615 1.912 -4.293 1.00 0.00 P ATOM 128 OP1 DA A 5 -8.049 3.325 -4.328 1.00 0.00 O ATOM 129 OP2 DA A 5 -8.604 0.819 -4.171 1.00 0.00 O ATOM 130 O5' DA A 5 -6.642 1.610 -5.537 1.00 0.00 O ATOM 131 C5' DA A 5 -6.280 0.277 -5.847 1.00 0.00 C ATOM 132 C4' DA A 5 -4.886 0.212 -6.479 1.00 0.00 C ATOM 133 O4' DA A 5 -3.941 0.550 -5.469 1.00 0.00 O ATOM 134 C3' DA A 5 -4.541 -1.215 -6.938 1.00 0.00 C ATOM 135 O3' DA A 5 -3.756 -1.133 -8.116 1.00 0.00 O ATOM 136 C2' DA A 5 -3.776 -1.752 -5.722 1.00 0.00 C ATOM 137 C1' DA A 5 -3.005 -0.499 -5.322 1.00 0.00 C ATOM 138 N9 DA A 5 -2.478 -0.459 -3.937 1.00 0.00 N ATOM 139 C8 DA A 5 -2.907 -1.123 -2.811 1.00 0.00 C ATOM 140 N7 DA A 5 -2.356 -0.711 -1.701 1.00 0.00 N ATOM 141 C5 DA A 5 -1.460 0.272 -2.138 1.00 0.00 C ATOM 142 C6 DA A 5 -0.549 1.142 -1.498 1.00 0.00 C ATOM 143 N6 DA A 5 -0.397 1.237 -0.192 1.00 0.00 N ATOM 144 N1 DA A 5 0.226 1.970 -2.205 1.00 0.00 N ATOM 145 C2 DA A 5 0.087 1.973 -3.524 1.00 0.00 C ATOM 146 N3 DA A 5 -0.740 1.239 -4.262 1.00 0.00 N ATOM 147 C4 DA A 5 -1.494 0.397 -3.501 1.00 0.00 C ATOM 0 H5' DA A 5 -7.012 -0.151 -6.531 1.00 0.00 H new ATOM 0 H5'' DA A 5 -6.299 -0.328 -4.940 1.00 0.00 H new ATOM 0 H4' DA A 5 -4.863 0.886 -7.335 1.00 0.00 H new ATOM 0 H3' DA A 5 -5.380 -1.859 -7.202 1.00 0.00 H new ATOM 0 H2' DA A 5 -4.441 -2.102 -4.932 1.00 0.00 H new ATOM 0 H2'' DA A 5 -3.118 -2.583 -5.977 1.00 0.00 H new ATOM 0 H1' DA A 5 -2.113 -0.441 -5.946 1.00 0.00 H new ATOM 0 H8 DA A 5 -3.638 -1.918 -2.842 1.00 0.00 H new ATOM 0 H61 DA A 5 0.283 1.890 0.196 1.00 0.00 H new ATOM 0 H62 DA A 5 -0.960 0.657 0.430 1.00 0.00 H new ATOM 0 H2 DA A 5 0.724 2.656 -4.065 1.00 0.00 H new ATOM 159 P DG A 6 -3.220 -2.440 -8.900 1.00 0.00 P ATOM 160 OP1 DG A 6 -2.984 -2.067 -10.311 1.00 0.00 O ATOM 161 OP2 DG A 6 -4.104 -3.578 -8.564 1.00 0.00 O ATOM 162 O5' DG A 6 -1.794 -2.663 -8.182 1.00 0.00 O ATOM 163 C5' DG A 6 -0.762 -1.701 -8.314 1.00 0.00 C ATOM 164 C4' DG A 6 0.326 -1.888 -7.255 1.00 0.00 C ATOM 165 O4' DG A 6 -0.221 -1.898 -5.948 1.00 0.00 O ATOM 166 C3' DG A 6 1.126 -3.184 -7.381 1.00 0.00 C ATOM 167 O3' DG A 6 2.234 -2.991 -8.252 1.00 0.00 O ATOM 168 C2' DG A 6 1.533 -3.452 -5.926 1.00 0.00 C ATOM 169 C1' DG A 6 0.793 -2.397 -5.108 1.00 0.00 C ATOM 170 N9 DG A 6 0.249 -2.907 -3.830 1.00 0.00 N ATOM 171 C8 DG A 6 -0.659 -3.910 -3.584 1.00 0.00 C ATOM 172 N7 DG A 6 -0.920 -4.090 -2.318 1.00 0.00 N ATOM 173 C5 DG A 6 -0.128 -3.141 -1.666 1.00 0.00 C ATOM 174 C6 DG A 6 0.038 -2.827 -0.272 1.00 0.00 C ATOM 175 O6 DG A 6 -0.495 -3.328 0.719 1.00 0.00 O ATOM 176 N1 DG A 6 0.945 -1.807 -0.055 1.00 0.00 N ATOM 177 C2 DG A 6 1.649 -1.185 -1.039 1.00 0.00 C ATOM 178 N2 DG A 6 2.441 -0.204 -0.684 1.00 0.00 N ATOM 179 N3 DG A 6 1.531 -1.457 -2.337 1.00 0.00 N ATOM 180 C4 DG A 6 0.615 -2.439 -2.590 1.00 0.00 C ATOM 0 H5' DG A 6 -1.185 -0.700 -8.228 1.00 0.00 H new ATOM 0 H5'' DG A 6 -0.320 -1.776 -9.307 1.00 0.00 H new ATOM 0 H4' DG A 6 0.990 -1.040 -7.426 1.00 0.00 H new ATOM 0 H3' DG A 6 0.585 -4.025 -7.816 1.00 0.00 H new ATOM 0 H2' DG A 6 1.253 -4.459 -5.617 1.00 0.00 H new ATOM 0 H2'' DG A 6 2.612 -3.367 -5.796 1.00 0.00 H new ATOM 0 H1' DG A 6 1.486 -1.614 -4.799 1.00 0.00 H new ATOM 0 H8 DG A 6 -1.115 -4.496 -4.368 1.00 0.00 H new ATOM 0 H1 DG A 6 1.096 -1.500 0.906 1.00 0.00 H new ATOM 0 H21 DG A 6 2.988 0.291 -1.389 1.00 0.00 H new ATOM 0 H22 DG A 6 2.511 0.065 0.297 1.00 0.00 H new ATOM 192 P DC A 7 3.328 -4.148 -8.539 1.00 0.00 P ATOM 193 OP1 DC A 7 3.980 -3.870 -9.836 1.00 0.00 O ATOM 194 OP2 DC A 7 2.712 -5.465 -8.274 1.00 0.00 O ATOM 195 O5' DC A 7 4.406 -3.871 -7.378 1.00 0.00 O ATOM 196 C5' DC A 7 5.176 -2.679 -7.368 1.00 0.00 C ATOM 197 C4' DC A 7 5.915 -2.520 -6.036 1.00 0.00 C ATOM 198 O4' DC A 7 4.985 -2.347 -4.985 1.00 0.00 O ATOM 199 C3' DC A 7 6.752 -3.740 -5.651 1.00 0.00 C ATOM 200 O3' DC A 7 8.069 -3.689 -6.168 1.00 0.00 O ATOM 201 C2' DC A 7 6.756 -3.686 -4.133 1.00 0.00 C ATOM 202 C1' DC A 7 5.589 -2.756 -3.772 1.00 0.00 C ATOM 203 N1 DC A 7 4.570 -3.450 -2.940 1.00 0.00 N ATOM 204 C2 DC A 7 4.465 -3.129 -1.583 1.00 0.00 C ATOM 205 O2 DC A 7 5.149 -2.242 -1.074 1.00 0.00 O ATOM 206 N3 DC A 7 3.610 -3.818 -0.787 1.00 0.00 N ATOM 207 C4 DC A 7 2.858 -4.770 -1.313 1.00 0.00 C ATOM 208 N4 DC A 7 2.041 -5.377 -0.493 1.00 0.00 N ATOM 209 C5 DC A 7 2.910 -5.124 -2.694 1.00 0.00 C ATOM 210 C6 DC A 7 3.789 -4.448 -3.476 1.00 0.00 C ATOM 0 H5' DC A 7 4.526 -1.820 -7.533 1.00 0.00 H new ATOM 0 H5'' DC A 7 5.894 -2.698 -8.188 1.00 0.00 H new ATOM 0 H4' DC A 7 6.569 -1.659 -6.174 1.00 0.00 H new ATOM 0 H3' DC A 7 6.342 -4.665 -6.058 1.00 0.00 H new ATOM 0 H2' DC A 7 6.620 -4.678 -3.701 1.00 0.00 H new ATOM 0 H2'' DC A 7 7.702 -3.300 -3.753 1.00 0.00 H new ATOM 0 HO3' DC A 7 8.560 -4.491 -5.891 1.00 0.00 H new ATOM 0 H1' DC A 7 5.968 -1.911 -3.197 1.00 0.00 H new ATOM 0 H41 DC A 7 1.433 -6.121 -0.836 1.00 0.00 H new ATOM 0 H42 DC A 7 2.011 -5.107 0.490 1.00 0.00 H new ATOM 0 H5 DC A 7 2.276 -5.898 -3.100 1.00 0.00 H new ATOM 0 H6 DC A 7 3.876 -4.694 -4.524 1.00 0.00 H new TER 223 DC A 7