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 -35:sc= 0.037 USER MOD Single : A 7 DC O3' : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 O5' DG A 1 5.913 -3.532 9.378 1.00 0.00 O ATOM 2 C5' DG A 1 4.996 -2.486 9.627 1.00 0.00 C ATOM 3 C4' DG A 1 5.389 -1.269 8.781 1.00 0.00 C ATOM 4 O4' DG A 1 5.340 -1.657 7.409 1.00 0.00 O ATOM 5 C3' DG A 1 4.398 -0.116 8.947 1.00 0.00 C ATOM 6 O3' DG A 1 5.100 1.091 8.723 1.00 0.00 O ATOM 7 C2' DG A 1 3.358 -0.430 7.875 1.00 0.00 C ATOM 8 C1' DG A 1 4.220 -1.046 6.772 1.00 0.00 C ATOM 9 N9 DG A 1 3.510 -2.039 5.923 1.00 0.00 N ATOM 10 C8 DG A 1 2.609 -3.021 6.278 1.00 0.00 C ATOM 11 N7 DG A 1 2.233 -3.792 5.296 1.00 0.00 N ATOM 12 C5 DG A 1 2.907 -3.269 4.190 1.00 0.00 C ATOM 13 C6 DG A 1 2.898 -3.659 2.808 1.00 0.00 C ATOM 14 O6 DG A 1 2.306 -4.587 2.258 1.00 0.00 O ATOM 15 N1 DG A 1 3.680 -2.850 2.009 1.00 0.00 N ATOM 16 C2 DG A 1 4.373 -1.771 2.462 1.00 0.00 C ATOM 17 N2 DG A 1 5.062 -1.092 1.576 1.00 0.00 N ATOM 18 N3 DG A 1 4.416 -1.384 3.738 1.00 0.00 N ATOM 19 C4 DG A 1 3.660 -2.175 4.560 1.00 0.00 C ATOM 0 H5' DG A 1 4.999 -2.226 10.686 1.00 0.00 H new ATOM 0 H5'' DG A 1 3.984 -2.806 9.380 1.00 0.00 H new ATOM 0 H4' DG A 1 6.379 -0.940 9.099 1.00 0.00 H new ATOM 0 H3' DG A 1 3.931 -0.009 9.926 1.00 0.00 H new ATOM 0 H2' DG A 1 2.597 -1.123 8.234 1.00 0.00 H new ATOM 0 H2'' DG A 1 2.838 0.466 7.535 1.00 0.00 H new ATOM 0 HO5' DG A 1 6.196 -3.502 8.440 1.00 0.00 H new ATOM 0 H1' DG A 1 4.513 -0.250 6.087 1.00 0.00 H new ATOM 0 H8 DG A 1 2.244 -3.142 7.287 1.00 0.00 H new ATOM 0 H1 DG A 1 3.742 -3.075 1.016 1.00 0.00 H new ATOM 0 H21 DG A 1 5.599 -0.274 1.865 1.00 0.00 H new ATOM 0 H22 DG A 1 5.061 -1.382 0.598 1.00 0.00 H new ATOM 32 P DC A 2 4.421 2.533 8.954 1.00 0.00 P ATOM 33 OP1 DC A 2 5.491 3.502 9.270 1.00 0.00 O ATOM 34 OP2 DC A 2 3.273 2.358 9.871 1.00 0.00 O ATOM 35 O5' DC A 2 3.861 2.846 7.481 1.00 0.00 O ATOM 36 C5' DC A 2 4.746 3.146 6.415 1.00 0.00 C ATOM 37 C4' DC A 2 3.989 3.317 5.095 1.00 0.00 C ATOM 38 O4' DC A 2 3.445 2.081 4.655 1.00 0.00 O ATOM 39 C3' DC A 2 2.835 4.327 5.170 1.00 0.00 C ATOM 40 O3' DC A 2 3.051 5.275 4.131 1.00 0.00 O ATOM 41 C2' DC A 2 1.616 3.441 4.919 1.00 0.00 C ATOM 42 C1' DC A 2 2.207 2.349 4.025 1.00 0.00 C ATOM 43 N1 DC A 2 1.449 1.075 3.886 1.00 0.00 N ATOM 44 C2 DC A 2 1.485 0.412 2.656 1.00 0.00 C ATOM 45 O2 DC A 2 2.035 0.899 1.668 1.00 0.00 O ATOM 46 N3 DC A 2 0.911 -0.811 2.527 1.00 0.00 N ATOM 47 C4 DC A 2 0.357 -1.385 3.580 1.00 0.00 C ATOM 48 N4 DC A 2 -0.163 -2.570 3.377 1.00 0.00 N ATOM 49 C5 DC A 2 0.327 -0.777 4.869 1.00 0.00 C ATOM 50 C6 DC A 2 0.863 0.467 4.971 1.00 0.00 C ATOM 0 H5' DC A 2 5.481 2.348 6.314 1.00 0.00 H new ATOM 0 H5'' DC A 2 5.296 4.059 6.642 1.00 0.00 H new ATOM 0 H4' DC A 2 4.735 3.694 4.395 1.00 0.00 H new ATOM 0 H3' DC A 2 2.731 4.889 6.098 1.00 0.00 H new ATOM 0 H2' DC A 2 1.207 3.036 5.844 1.00 0.00 H new ATOM 0 H2'' DC A 2 0.810 3.983 4.425 1.00 0.00 H new ATOM 0 H1' DC A 2 2.229 2.713 2.998 1.00 0.00 H new ATOM 0 H41 DC A 2 -0.607 -3.071 4.147 1.00 0.00 H new ATOM 0 H42 DC A 2 -0.124 -2.992 2.449 1.00 0.00 H new ATOM 0 H5 DC A 2 -0.101 -1.281 5.723 1.00 0.00 H new ATOM 0 H6 DC A 2 0.828 0.986 5.918 1.00 0.00 H new ATOM 62 P DG A 3 2.047 6.506 3.837 1.00 0.00 P ATOM 63 OP1 DG A 3 2.803 7.555 3.119 1.00 0.00 O ATOM 64 OP2 DG A 3 1.317 6.825 5.082 1.00 0.00 O ATOM 65 O5' DG A 3 1.021 5.829 2.800 1.00 0.00 O ATOM 66 C5' DG A 3 1.451 5.389 1.523 1.00 0.00 C ATOM 67 C4' DG A 3 0.335 4.664 0.759 1.00 0.00 C ATOM 68 O4' DG A 3 -0.063 3.491 1.464 1.00 0.00 O ATOM 69 C3' DG A 3 -0.919 5.521 0.548 1.00 0.00 C ATOM 70 O3' DG A 3 -1.405 5.220 -0.754 1.00 0.00 O ATOM 71 C2' DG A 3 -1.823 5.015 1.669 1.00 0.00 C ATOM 72 C1' DG A 3 -1.472 3.531 1.645 1.00 0.00 C ATOM 73 N9 DG A 3 -1.869 2.753 2.843 1.00 0.00 N ATOM 74 C8 DG A 3 -2.015 3.160 4.147 1.00 0.00 C ATOM 75 N7 DG A 3 -2.276 2.192 4.982 1.00 0.00 N ATOM 76 C5 DG A 3 -2.429 1.072 4.153 1.00 0.00 C ATOM 77 C6 DG A 3 -2.812 -0.287 4.434 1.00 0.00 C ATOM 78 O6 DG A 3 -3.031 -0.836 5.511 1.00 0.00 O ATOM 79 N1 DG A 3 -2.955 -1.066 3.299 1.00 0.00 N ATOM 80 C2 DG A 3 -2.731 -0.615 2.033 1.00 0.00 C ATOM 81 N2 DG A 3 -2.852 -1.467 1.041 1.00 0.00 N ATOM 82 N3 DG A 3 -2.348 0.624 1.739 1.00 0.00 N ATOM 83 C4 DG A 3 -2.223 1.425 2.838 1.00 0.00 C ATOM 0 H5' DG A 3 2.305 4.721 1.638 1.00 0.00 H new ATOM 0 H5'' DG A 3 1.792 6.245 0.941 1.00 0.00 H new ATOM 0 H4' DG A 3 0.757 4.426 -0.217 1.00 0.00 H new ATOM 0 H3' DG A 3 -0.805 6.604 0.591 1.00 0.00 H new ATOM 0 H2' DG A 3 -1.597 5.481 2.628 1.00 0.00 H new ATOM 0 H2'' DG A 3 -2.879 5.197 1.467 1.00 0.00 H new ATOM 0 H1' DG A 3 -2.037 3.050 0.847 1.00 0.00 H new ATOM 0 H8 DG A 3 -1.922 4.191 4.454 1.00 0.00 H new ATOM 0 H1 DG A 3 -3.246 -2.036 3.417 1.00 0.00 H new ATOM 0 H21 DG A 3 -2.691 -1.159 0.082 1.00 0.00 H new ATOM 0 H22 DG A 3 -3.107 -2.436 1.230 1.00 0.00 H new ATOM 95 P DA A 4 -2.736 5.873 -1.397 1.00 0.00 P ATOM 96 OP1 DA A 4 -2.422 6.300 -2.775 1.00 0.00 O ATOM 97 OP2 DA A 4 -3.314 6.835 -0.433 1.00 0.00 O ATOM 98 O5' DA A 4 -3.706 4.586 -1.467 1.00 0.00 O ATOM 99 C5' DA A 4 -3.415 3.500 -2.335 1.00 0.00 C ATOM 100 C4' DA A 4 -4.440 2.362 -2.208 1.00 0.00 C ATOM 101 O4' DA A 4 -4.432 1.918 -0.863 1.00 0.00 O ATOM 102 C3' DA A 4 -5.863 2.815 -2.560 1.00 0.00 C ATOM 103 O3' DA A 4 -6.527 1.723 -3.171 1.00 0.00 O ATOM 104 C2' DA A 4 -6.479 3.016 -1.184 1.00 0.00 C ATOM 105 C1' DA A 4 -5.766 1.915 -0.399 1.00 0.00 C ATOM 106 N9 DA A 4 -5.731 2.173 1.047 1.00 0.00 N ATOM 107 C8 DA A 4 -5.211 3.266 1.688 1.00 0.00 C ATOM 108 N7 DA A 4 -5.157 3.154 2.988 1.00 0.00 N ATOM 109 C5 DA A 4 -5.698 1.884 3.215 1.00 0.00 C ATOM 110 C6 DA A 4 -5.881 1.074 4.358 1.00 0.00 C ATOM 111 N6 DA A 4 -5.458 1.378 5.571 1.00 0.00 N ATOM 112 N1 DA A 4 -6.429 -0.141 4.259 1.00 0.00 N ATOM 113 C2 DA A 4 -6.774 -0.568 3.049 1.00 0.00 C ATOM 114 N3 DA A 4 -6.631 0.055 1.886 1.00 0.00 N ATOM 115 C4 DA A 4 -6.072 1.289 2.040 1.00 0.00 C ATOM 0 H5' DA A 4 -2.420 3.116 -2.112 1.00 0.00 H new ATOM 0 H5'' DA A 4 -3.396 3.856 -3.365 1.00 0.00 H new ATOM 0 H4' DA A 4 -4.161 1.572 -2.905 1.00 0.00 H new ATOM 0 H3' DA A 4 -5.913 3.685 -3.215 1.00 0.00 H new ATOM 0 H2' DA A 4 -6.279 4.009 -0.781 1.00 0.00 H new ATOM 0 H2'' DA A 4 -7.561 2.886 -1.191 1.00 0.00 H new ATOM 0 H1' DA A 4 -6.293 0.972 -0.548 1.00 0.00 H new ATOM 0 H8 DA A 4 -4.874 4.147 1.162 1.00 0.00 H new ATOM 0 H61 DA A 4 -5.630 0.738 6.346 1.00 0.00 H new ATOM 0 H62 DA A 4 -4.959 2.253 5.733 1.00 0.00 H new ATOM 0 H2 DA A 4 -7.229 -1.547 3.007 1.00 0.00 H new ATOM 127 P DA A 5 -7.677 1.918 -4.279 1.00 0.00 P ATOM 128 OP1 DA A 5 -8.095 3.335 -4.312 1.00 0.00 O ATOM 129 OP2 DA A 5 -8.675 0.835 -4.135 1.00 0.00 O ATOM 130 O5' DA A 5 -6.722 1.601 -5.537 1.00 0.00 O ATOM 131 C5' DA A 5 -6.366 0.263 -5.835 1.00 0.00 C ATOM 132 C4' DA A 5 -4.982 0.192 -6.486 1.00 0.00 C ATOM 133 O4' DA A 5 -4.022 0.532 -5.490 1.00 0.00 O ATOM 134 C3' DA A 5 -4.643 -1.237 -6.940 1.00 0.00 C ATOM 135 O3' DA A 5 -3.864 -1.159 -8.125 1.00 0.00 O ATOM 136 C2' DA A 5 -3.870 -1.771 -5.729 1.00 0.00 C ATOM 137 C1' DA A 5 -3.091 -0.520 -5.341 1.00 0.00 C ATOM 138 N9 DA A 5 -2.554 -0.475 -3.960 1.00 0.00 N ATOM 139 C8 DA A 5 -2.975 -1.136 -2.828 1.00 0.00 C ATOM 140 N7 DA A 5 -2.398 -0.737 -1.726 1.00 0.00 N ATOM 141 C5 DA A 5 -1.502 0.242 -2.172 1.00 0.00 C ATOM 142 C6 DA A 5 -0.571 1.104 -1.544 1.00 0.00 C ATOM 143 N6 DA A 5 -0.389 1.190 -0.242 1.00 0.00 N ATOM 144 N1 DA A 5 0.198 1.927 -2.262 1.00 0.00 N ATOM 145 C2 DA A 5 0.039 1.933 -3.579 1.00 0.00 C ATOM 146 N3 DA A 5 -0.805 1.210 -4.306 1.00 0.00 N ATOM 147 C4 DA A 5 -1.556 0.372 -3.536 1.00 0.00 C ATOM 0 H5' DA A 5 -7.108 -0.174 -6.503 1.00 0.00 H new ATOM 0 H5'' DA A 5 -6.372 -0.330 -4.921 1.00 0.00 H new ATOM 0 H4' DA A 5 -4.972 0.861 -7.346 1.00 0.00 H new ATOM 0 H3' DA A 5 -5.485 -1.881 -7.194 1.00 0.00 H new ATOM 0 H2' DA A 5 -4.529 -2.115 -4.932 1.00 0.00 H new ATOM 0 H2'' DA A 5 -3.218 -2.606 -5.986 1.00 0.00 H new ATOM 0 H1' DA A 5 -2.202 -0.470 -5.970 1.00 0.00 H new ATOM 0 H8 DA A 5 -3.719 -1.918 -2.849 1.00 0.00 H new ATOM 0 H61 DA A 5 0.303 1.837 0.134 1.00 0.00 H new ATOM 0 H62 DA A 5 -0.941 0.609 0.389 1.00 0.00 H new ATOM 0 H2 DA A 5 0.676 2.611 -4.129 1.00 0.00 H new ATOM 159 P DG A 6 -3.316 -2.467 -8.895 1.00 0.00 P ATOM 160 OP1 DG A 6 -3.092 -2.112 -10.311 1.00 0.00 O ATOM 161 OP2 DG A 6 -4.179 -3.614 -8.537 1.00 0.00 O ATOM 162 O5' DG A 6 -1.884 -2.656 -8.183 1.00 0.00 O ATOM 163 C5' DG A 6 -0.877 -1.668 -8.319 1.00 0.00 C ATOM 164 C4' DG A 6 0.239 -1.856 -7.287 1.00 0.00 C ATOM 165 O4' DG A 6 -0.282 -1.896 -5.970 1.00 0.00 O ATOM 166 C3' DG A 6 1.068 -3.132 -7.474 1.00 0.00 C ATOM 167 O3' DG A 6 2.244 -2.816 -8.206 1.00 0.00 O ATOM 168 C2' DG A 6 1.334 -3.576 -6.031 1.00 0.00 C ATOM 169 C1' DG A 6 0.725 -2.471 -5.173 1.00 0.00 C ATOM 170 N9 DG A 6 0.189 -2.947 -3.877 1.00 0.00 N ATOM 171 C8 DG A 6 -0.758 -3.906 -3.602 1.00 0.00 C ATOM 172 N7 DG A 6 -0.991 -4.076 -2.329 1.00 0.00 N ATOM 173 C5 DG A 6 -0.153 -3.150 -1.704 1.00 0.00 C ATOM 174 C6 DG A 6 0.048 -2.827 -0.316 1.00 0.00 C ATOM 175 O6 DG A 6 -0.468 -3.314 0.691 1.00 0.00 O ATOM 176 N1 DG A 6 0.972 -1.817 -0.125 1.00 0.00 N ATOM 177 C2 DG A 6 1.660 -1.210 -1.129 1.00 0.00 C ATOM 178 N2 DG A 6 2.465 -0.229 -0.800 1.00 0.00 N ATOM 179 N3 DG A 6 1.521 -1.501 -2.421 1.00 0.00 N ATOM 180 C4 DG A 6 0.586 -2.471 -2.648 1.00 0.00 C ATOM 0 H5' DG A 6 -1.319 -0.678 -8.202 1.00 0.00 H new ATOM 0 H5'' DG A 6 -0.456 -1.712 -9.323 1.00 0.00 H new ATOM 0 H4' DG A 6 0.888 -0.994 -7.443 1.00 0.00 H new ATOM 0 H3' DG A 6 0.589 -3.928 -8.044 1.00 0.00 H new ATOM 0 H2' DG A 6 0.873 -4.541 -5.821 1.00 0.00 H new ATOM 0 H2'' DG A 6 2.402 -3.684 -5.839 1.00 0.00 H new ATOM 0 H1' DG A 6 1.492 -1.751 -4.886 1.00 0.00 H new ATOM 0 H8 DG A 6 -1.264 -4.469 -4.372 1.00 0.00 H new ATOM 0 H1 DG A 6 1.149 -1.507 0.830 1.00 0.00 H new ATOM 0 H21 DG A 6 3.001 0.255 -1.521 1.00 0.00 H new ATOM 0 H22 DG A 6 2.556 0.051 0.177 1.00 0.00 H new ATOM 192 P DC A 7 3.386 -3.910 -8.545 1.00 0.00 P ATOM 193 OP1 DC A 7 4.055 -3.531 -9.807 1.00 0.00 O ATOM 194 OP2 DC A 7 2.824 -5.266 -8.370 1.00 0.00 O ATOM 195 O5' DC A 7 4.420 -3.645 -7.340 1.00 0.00 O ATOM 196 C5' DC A 7 5.144 -2.428 -7.263 1.00 0.00 C ATOM 197 C4' DC A 7 5.868 -2.310 -5.921 1.00 0.00 C ATOM 198 O4' DC A 7 4.928 -2.208 -4.872 1.00 0.00 O ATOM 199 C3' DC A 7 6.727 -3.524 -5.574 1.00 0.00 C ATOM 200 O3' DC A 7 8.031 -3.458 -6.122 1.00 0.00 O ATOM 201 C2' DC A 7 6.757 -3.484 -4.057 1.00 0.00 C ATOM 202 C1' DC A 7 5.559 -2.604 -3.670 1.00 0.00 C ATOM 203 N1 DC A 7 4.576 -3.347 -2.837 1.00 0.00 N ATOM 204 C2 DC A 7 4.486 -3.064 -1.471 1.00 0.00 C ATOM 205 O2 DC A 7 5.171 -2.186 -0.947 1.00 0.00 O ATOM 206 N3 DC A 7 3.642 -3.778 -0.686 1.00 0.00 N ATOM 207 C4 DC A 7 2.892 -4.723 -1.230 1.00 0.00 C ATOM 208 N4 DC A 7 2.073 -5.349 -0.423 1.00 0.00 N ATOM 209 C5 DC A 7 2.946 -5.053 -2.616 1.00 0.00 C ATOM 210 C6 DC A 7 3.807 -4.348 -3.389 1.00 0.00 C ATOM 0 H5' DC A 7 4.463 -1.586 -7.389 1.00 0.00 H new ATOM 0 H5'' DC A 7 5.867 -2.378 -8.077 1.00 0.00 H new ATOM 0 H4' DC A 7 6.503 -1.430 -6.023 1.00 0.00 H new ATOM 0 H3' DC A 7 6.324 -4.450 -5.985 1.00 0.00 H new ATOM 0 H2' DC A 7 6.668 -4.484 -3.632 1.00 0.00 H new ATOM 0 H2'' DC A 7 7.693 -3.063 -3.690 1.00 0.00 H new ATOM 0 HO3' DC A 7 8.534 -4.259 -5.866 1.00 0.00 H new ATOM 0 H1' DC A 7 5.911 -1.752 -3.088 1.00 0.00 H new ATOM 0 H41 DC A 7 1.468 -6.088 -0.782 1.00 0.00 H new ATOM 0 H42 DC A 7 2.040 -5.098 0.565 1.00 0.00 H new ATOM 0 H5 DC A 7 2.326 -5.833 -3.033 1.00 0.00 H new ATOM 0 H6 DC A 7 3.891 -4.572 -4.442 1.00 0.00 H new TER 223 DC A 7