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 -29:sc= 0.0426 USER MOD Single : A 7 DC O3' : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 O5' DG A 1 4.352 -0.602 10.455 1.00 0.00 O ATOM 2 C5' DG A 1 4.075 0.723 10.047 1.00 0.00 C ATOM 3 C4' DG A 1 5.012 1.087 8.885 1.00 0.00 C ATOM 4 O4' DG A 1 4.765 0.162 7.826 1.00 0.00 O ATOM 5 C3' DG A 1 4.708 2.474 8.321 1.00 0.00 C ATOM 6 O3' DG A 1 5.897 2.969 7.728 1.00 0.00 O ATOM 7 C2' DG A 1 3.588 2.175 7.328 1.00 0.00 C ATOM 8 C1' DG A 1 3.976 0.785 6.812 1.00 0.00 C ATOM 9 N9 DG A 1 2.816 -0.079 6.455 1.00 0.00 N ATOM 10 C8 DG A 1 1.594 -0.239 7.078 1.00 0.00 C ATOM 11 N7 DG A 1 0.837 -1.160 6.554 1.00 0.00 N ATOM 12 C5 DG A 1 1.575 -1.616 5.461 1.00 0.00 C ATOM 13 C6 DG A 1 1.261 -2.590 4.452 1.00 0.00 C ATOM 14 O6 DG A 1 0.269 -3.305 4.335 1.00 0.00 O ATOM 15 N1 DG A 1 2.240 -2.704 3.483 1.00 0.00 N ATOM 16 C2 DG A 1 3.384 -1.968 3.465 1.00 0.00 C ATOM 17 N2 DG A 1 4.212 -2.181 2.471 1.00 0.00 N ATOM 18 N3 DG A 1 3.718 -1.069 4.395 1.00 0.00 N ATOM 19 C4 DG A 1 2.770 -0.932 5.371 1.00 0.00 C ATOM 0 H5' DG A 1 4.219 1.412 10.879 1.00 0.00 H new ATOM 0 H5'' DG A 1 3.034 0.813 9.735 1.00 0.00 H new ATOM 0 H4' DG A 1 6.037 1.063 9.255 1.00 0.00 H new ATOM 0 H3' DG A 1 4.399 3.241 9.032 1.00 0.00 H new ATOM 0 H2' DG A 1 2.609 2.173 7.807 1.00 0.00 H new ATOM 0 H2'' DG A 1 3.548 2.911 6.525 1.00 0.00 H new ATOM 0 HO5' DG A 1 4.680 -1.118 9.689 1.00 0.00 H new ATOM 0 H1' DG A 1 4.529 0.911 5.881 1.00 0.00 H new ATOM 0 H8 DG A 1 1.291 0.351 7.930 1.00 0.00 H new ATOM 0 H1 DG A 1 2.096 -3.382 2.735 1.00 0.00 H new ATOM 0 H21 DG A 1 5.084 -1.655 2.412 1.00 0.00 H new ATOM 0 H22 DG A 1 3.984 -2.873 1.757 1.00 0.00 H new ATOM 32 P DC A 2 6.033 4.496 7.229 1.00 0.00 P ATOM 33 OP1 DC A 2 7.470 4.836 7.181 1.00 0.00 O ATOM 34 OP2 DC A 2 5.096 5.321 8.022 1.00 0.00 O ATOM 35 O5' DC A 2 5.481 4.389 5.726 1.00 0.00 O ATOM 36 C5' DC A 2 6.221 3.709 4.724 1.00 0.00 C ATOM 37 C4' DC A 2 5.371 3.523 3.466 1.00 0.00 C ATOM 38 O4' DC A 2 4.300 2.610 3.693 1.00 0.00 O ATOM 39 C3' DC A 2 4.773 4.817 2.894 1.00 0.00 C ATOM 40 O3' DC A 2 5.305 5.006 1.592 1.00 0.00 O ATOM 41 C2' DC A 2 3.294 4.457 2.863 1.00 0.00 C ATOM 42 C1' DC A 2 3.280 2.928 2.766 1.00 0.00 C ATOM 43 N1 DC A 2 2.041 2.203 3.165 1.00 0.00 N ATOM 44 C2 DC A 2 1.684 1.041 2.469 1.00 0.00 C ATOM 45 O2 DC A 2 2.322 0.643 1.496 1.00 0.00 O ATOM 46 N3 DC A 2 0.605 0.316 2.868 1.00 0.00 N ATOM 47 C4 DC A 2 -0.087 0.697 3.929 1.00 0.00 C ATOM 48 N4 DC A 2 -1.114 -0.048 4.260 1.00 0.00 N ATOM 49 C5 DC A 2 0.234 1.863 4.681 1.00 0.00 C ATOM 50 C6 DC A 2 1.265 2.616 4.222 1.00 0.00 C ATOM 0 H5' DC A 2 6.545 2.738 5.098 1.00 0.00 H new ATOM 0 H5'' DC A 2 7.121 4.274 4.482 1.00 0.00 H new ATOM 0 H4' DC A 2 6.076 3.133 2.732 1.00 0.00 H new ATOM 0 H3' DC A 2 4.974 5.736 3.444 1.00 0.00 H new ATOM 0 H2' DC A 2 2.781 4.804 3.760 1.00 0.00 H new ATOM 0 H2'' DC A 2 2.791 4.915 2.011 1.00 0.00 H new ATOM 0 H1' DC A 2 3.387 2.625 1.724 1.00 0.00 H new ATOM 0 H41 DC A 2 -1.683 0.199 5.070 1.00 0.00 H new ATOM 0 H42 DC A 2 -1.344 -0.874 3.708 1.00 0.00 H new ATOM 0 H5 DC A 2 -0.315 2.134 5.571 1.00 0.00 H new ATOM 0 H6 DC A 2 1.481 3.561 4.698 1.00 0.00 H new ATOM 62 P DG A 3 4.830 6.198 0.607 1.00 0.00 P ATOM 63 OP1 DG A 3 5.926 6.470 -0.348 1.00 0.00 O ATOM 64 OP2 DG A 3 4.263 7.291 1.426 1.00 0.00 O ATOM 65 O5' DG A 3 3.626 5.495 -0.203 1.00 0.00 O ATOM 66 C5' DG A 3 3.872 4.364 -1.025 1.00 0.00 C ATOM 67 C4' DG A 3 2.600 3.825 -1.695 1.00 0.00 C ATOM 68 O4' DG A 3 1.646 3.458 -0.705 1.00 0.00 O ATOM 69 C3' DG A 3 1.921 4.811 -2.652 1.00 0.00 C ATOM 70 O3' DG A 3 1.420 4.044 -3.737 1.00 0.00 O ATOM 71 C2' DG A 3 0.845 5.414 -1.757 1.00 0.00 C ATOM 72 C1' DG A 3 0.459 4.223 -0.882 1.00 0.00 C ATOM 73 N9 DG A 3 -0.084 4.562 0.459 1.00 0.00 N ATOM 74 C8 DG A 3 0.135 5.656 1.256 1.00 0.00 C ATOM 75 N7 DG A 3 -0.276 5.523 2.493 1.00 0.00 N ATOM 76 C5 DG A 3 -1.014 4.330 2.445 1.00 0.00 C ATOM 77 C6 DG A 3 -1.890 3.702 3.400 1.00 0.00 C ATOM 78 O6 DG A 3 -2.167 4.034 4.550 1.00 0.00 O ATOM 79 N1 DG A 3 -2.509 2.557 2.921 1.00 0.00 N ATOM 80 C2 DG A 3 -2.314 2.054 1.667 1.00 0.00 C ATOM 81 N2 DG A 3 -2.891 0.916 1.353 1.00 0.00 N ATOM 82 N3 DG A 3 -1.525 2.614 0.757 1.00 0.00 N ATOM 83 C4 DG A 3 -0.913 3.755 1.196 1.00 0.00 C ATOM 0 H5' DG A 3 4.322 3.575 -0.423 1.00 0.00 H new ATOM 0 H5'' DG A 3 4.597 4.631 -1.794 1.00 0.00 H new ATOM 0 H4' DG A 3 2.931 2.970 -2.284 1.00 0.00 H new ATOM 0 H3' DG A 3 2.534 5.595 -3.097 1.00 0.00 H new ATOM 0 H2' DG A 3 1.225 6.248 -1.167 1.00 0.00 H new ATOM 0 H2'' DG A 3 -0.001 5.790 -2.332 1.00 0.00 H new ATOM 0 H1' DG A 3 -0.349 3.696 -1.390 1.00 0.00 H new ATOM 0 H8 DG A 3 0.609 6.556 0.893 1.00 0.00 H new ATOM 0 H1 DG A 3 -3.148 2.061 3.543 1.00 0.00 H new ATOM 0 H21 DG A 3 -2.762 0.518 0.423 1.00 0.00 H new ATOM 0 H22 DG A 3 -3.468 0.430 2.040 1.00 0.00 H new ATOM 95 P DA A 4 0.494 4.651 -4.909 1.00 0.00 P ATOM 96 OP1 DA A 4 0.811 3.940 -6.165 1.00 0.00 O ATOM 97 OP2 DA A 4 0.556 6.128 -4.852 1.00 0.00 O ATOM 98 O5' DA A 4 -0.963 4.180 -4.405 1.00 0.00 O ATOM 99 C5' DA A 4 -1.306 2.801 -4.371 1.00 0.00 C ATOM 100 C4' DA A 4 -2.746 2.572 -3.895 1.00 0.00 C ATOM 101 O4' DA A 4 -2.870 2.944 -2.533 1.00 0.00 O ATOM 102 C3' DA A 4 -3.765 3.373 -4.716 1.00 0.00 C ATOM 103 O3' DA A 4 -4.914 2.554 -4.864 1.00 0.00 O ATOM 104 C2' DA A 4 -4.102 4.513 -3.761 1.00 0.00 C ATOM 105 C1' DA A 4 -4.012 3.768 -2.428 1.00 0.00 C ATOM 106 N9 DA A 4 -3.862 4.642 -1.251 1.00 0.00 N ATOM 107 C8 DA A 4 -2.931 5.622 -1.021 1.00 0.00 C ATOM 108 N7 DA A 4 -2.986 6.144 0.176 1.00 0.00 N ATOM 109 C5 DA A 4 -4.050 5.459 0.774 1.00 0.00 C ATOM 110 C6 DA A 4 -4.645 5.470 2.057 1.00 0.00 C ATOM 111 N6 DA A 4 -4.213 6.189 3.078 1.00 0.00 N ATOM 112 N1 DA A 4 -5.708 4.705 2.327 1.00 0.00 N ATOM 113 C2 DA A 4 -6.161 3.917 1.357 1.00 0.00 C ATOM 114 N3 DA A 4 -5.675 3.754 0.134 1.00 0.00 N ATOM 115 C4 DA A 4 -4.604 4.561 -0.098 1.00 0.00 C ATOM 0 H5' DA A 4 -0.619 2.274 -3.709 1.00 0.00 H new ATOM 0 H5'' DA A 4 -1.182 2.373 -5.366 1.00 0.00 H new ATOM 0 H4' DA A 4 -2.959 1.511 -4.026 1.00 0.00 H new ATOM 0 H3' DA A 4 -3.424 3.700 -5.698 1.00 0.00 H new ATOM 0 H2' DA A 4 -3.392 5.338 -3.828 1.00 0.00 H new ATOM 0 H2'' DA A 4 -5.093 4.930 -3.941 1.00 0.00 H new ATOM 0 H1' DA A 4 -4.943 3.225 -2.267 1.00 0.00 H new ATOM 0 H8 DA A 4 -2.214 5.936 -1.765 1.00 0.00 H new ATOM 0 H61 DA A 4 -4.697 6.143 3.975 1.00 0.00 H new ATOM 0 H62 DA A 4 -3.396 6.790 2.969 1.00 0.00 H new ATOM 0 H2 DA A 4 -7.038 3.334 1.596 1.00 0.00 H new ATOM 127 P DA A 5 -5.886 2.621 -6.146 1.00 0.00 P ATOM 128 OP1 DA A 5 -5.441 3.692 -7.063 1.00 0.00 O ATOM 129 OP2 DA A 5 -7.292 2.538 -5.695 1.00 0.00 O ATOM 130 O5' DA A 5 -5.409 1.187 -6.702 1.00 0.00 O ATOM 131 C5' DA A 5 -5.947 -0.005 -6.147 1.00 0.00 C ATOM 132 C4' DA A 5 -4.932 -1.152 -6.208 1.00 0.00 C ATOM 133 O4' DA A 5 -3.894 -0.809 -5.299 1.00 0.00 O ATOM 134 C3' DA A 5 -5.503 -2.494 -5.710 1.00 0.00 C ATOM 135 O3' DA A 5 -4.997 -3.522 -6.550 1.00 0.00 O ATOM 136 C2' DA A 5 -4.975 -2.556 -4.271 1.00 0.00 C ATOM 137 C1' DA A 5 -3.612 -1.903 -4.460 1.00 0.00 C ATOM 138 N9 DA A 5 -2.940 -1.370 -3.254 1.00 0.00 N ATOM 139 C8 DA A 5 -3.473 -0.967 -2.050 1.00 0.00 C ATOM 140 N7 DA A 5 -2.641 -0.310 -1.284 1.00 0.00 N ATOM 141 C5 DA A 5 -1.460 -0.302 -2.040 1.00 0.00 C ATOM 142 C6 DA A 5 -0.172 0.260 -1.874 1.00 0.00 C ATOM 143 N6 DA A 5 0.183 1.032 -0.869 1.00 0.00 N ATOM 144 N1 DA A 5 0.794 0.046 -2.774 1.00 0.00 N ATOM 145 C2 DA A 5 0.497 -0.681 -3.843 1.00 0.00 C ATOM 146 N3 DA A 5 -0.669 -1.230 -4.159 1.00 0.00 N ATOM 147 C4 DA A 5 -1.616 -1.002 -3.205 1.00 0.00 C ATOM 0 H5' DA A 5 -6.850 -0.286 -6.689 1.00 0.00 H new ATOM 0 H5'' DA A 5 -6.238 0.172 -5.112 1.00 0.00 H new ATOM 0 H4' DA A 5 -4.619 -1.275 -7.245 1.00 0.00 H new ATOM 0 H3' DA A 5 -6.587 -2.602 -5.734 1.00 0.00 H new ATOM 0 H2' DA A 5 -5.606 -2.008 -3.572 1.00 0.00 H new ATOM 0 H2'' DA A 5 -4.899 -3.578 -3.899 1.00 0.00 H new ATOM 0 H1' DA A 5 -2.924 -2.664 -4.828 1.00 0.00 H new ATOM 0 H8 DA A 5 -4.493 -1.176 -1.762 1.00 0.00 H new ATOM 0 H61 DA A 5 1.133 1.400 -0.819 1.00 0.00 H new ATOM 0 H62 DA A 5 -0.492 1.263 -0.140 1.00 0.00 H new ATOM 0 H2 DA A 5 1.303 -0.846 -4.542 1.00 0.00 H new ATOM 159 P DG A 6 -5.301 -5.092 -6.306 1.00 0.00 P ATOM 160 OP1 DG A 6 -5.225 -5.788 -7.607 1.00 0.00 O ATOM 161 OP2 DG A 6 -6.511 -5.210 -5.462 1.00 0.00 O ATOM 162 O5' DG A 6 -4.014 -5.503 -5.428 1.00 0.00 O ATOM 163 C5' DG A 6 -2.708 -5.415 -5.980 1.00 0.00 C ATOM 164 C4' DG A 6 -1.623 -5.461 -4.900 1.00 0.00 C ATOM 165 O4' DG A 6 -1.882 -4.524 -3.869 1.00 0.00 O ATOM 166 C3' DG A 6 -1.438 -6.823 -4.228 1.00 0.00 C ATOM 167 O3' DG A 6 -0.506 -7.589 -4.979 1.00 0.00 O ATOM 168 C2' DG A 6 -0.937 -6.434 -2.832 1.00 0.00 C ATOM 169 C1' DG A 6 -1.121 -4.923 -2.755 1.00 0.00 C ATOM 170 N9 DG A 6 -1.698 -4.426 -1.482 1.00 0.00 N ATOM 171 C8 DG A 6 -2.793 -4.811 -0.731 1.00 0.00 C ATOM 172 N7 DG A 6 -2.968 -4.115 0.357 1.00 0.00 N ATOM 173 C5 DG A 6 -1.854 -3.281 0.412 1.00 0.00 C ATOM 174 C6 DG A 6 -1.435 -2.314 1.391 1.00 0.00 C ATOM 175 O6 DG A 6 -2.014 -1.922 2.405 1.00 0.00 O ATOM 176 N1 DG A 6 -0.190 -1.781 1.125 1.00 0.00 N ATOM 177 C2 DG A 6 0.581 -2.137 0.064 1.00 0.00 C ATOM 178 N2 DG A 6 1.760 -1.572 -0.040 1.00 0.00 N ATOM 179 N3 DG A 6 0.201 -2.986 -0.890 1.00 0.00 N ATOM 180 C4 DG A 6 -1.037 -3.525 -0.668 1.00 0.00 C ATOM 0 H5' DG A 6 -2.616 -4.489 -6.547 1.00 0.00 H new ATOM 0 H5'' DG A 6 -2.555 -6.235 -6.682 1.00 0.00 H new ATOM 0 H4' DG A 6 -0.710 -5.225 -5.447 1.00 0.00 H new ATOM 0 H3' DG A 6 -2.329 -7.448 -4.169 1.00 0.00 H new ATOM 0 H2' DG A 6 -1.506 -6.941 -2.053 1.00 0.00 H new ATOM 0 H2'' DG A 6 0.108 -6.712 -2.696 1.00 0.00 H new ATOM 0 H1' DG A 6 -0.131 -4.467 -2.774 1.00 0.00 H new ATOM 0 H8 DG A 6 -3.448 -5.620 -1.021 1.00 0.00 H new ATOM 0 H1 DG A 6 0.174 -1.075 1.765 1.00 0.00 H new ATOM 0 H21 DG A 6 2.372 -1.809 -0.821 1.00 0.00 H new ATOM 0 H22 DG A 6 2.065 -0.895 0.660 1.00 0.00 H new ATOM 192 P DC A 7 0.142 -8.976 -4.453 1.00 0.00 P ATOM 193 OP1 DC A 7 0.586 -9.768 -5.621 1.00 0.00 O ATOM 194 OP2 DC A 7 -0.749 -9.570 -3.434 1.00 0.00 O ATOM 195 O5' DC A 7 1.458 -8.430 -3.703 1.00 0.00 O ATOM 196 C5' DC A 7 2.446 -7.691 -4.407 1.00 0.00 C ATOM 197 C4' DC A 7 3.463 -7.089 -3.434 1.00 0.00 C ATOM 198 O4' DC A 7 2.847 -6.106 -2.621 1.00 0.00 O ATOM 199 C3' DC A 7 4.090 -8.140 -2.510 1.00 0.00 C ATOM 200 O3' DC A 7 5.390 -8.513 -2.935 1.00 0.00 O ATOM 201 C2' DC A 7 4.139 -7.474 -1.143 1.00 0.00 C ATOM 202 C1' DC A 7 3.453 -6.104 -1.344 1.00 0.00 C ATOM 203 N1 DC A 7 2.402 -5.914 -0.295 1.00 0.00 N ATOM 204 C2 DC A 7 2.538 -4.917 0.675 1.00 0.00 C ATOM 205 O2 DC A 7 3.522 -4.181 0.707 1.00 0.00 O ATOM 206 N3 DC A 7 1.580 -4.767 1.627 1.00 0.00 N ATOM 207 C4 DC A 7 0.525 -5.567 1.614 1.00 0.00 C ATOM 208 N4 DC A 7 -0.382 -5.341 2.533 1.00 0.00 N ATOM 209 C5 DC A 7 0.373 -6.637 0.680 1.00 0.00 C ATOM 210 C6 DC A 7 1.340 -6.793 -0.258 1.00 0.00 C ATOM 0 H5' DC A 7 1.972 -6.897 -4.984 1.00 0.00 H new ATOM 0 H5'' DC A 7 2.956 -8.341 -5.119 1.00 0.00 H new ATOM 0 H4' DC A 7 4.249 -6.651 -4.050 1.00 0.00 H new ATOM 0 H3' DC A 7 3.510 -9.063 -2.506 1.00 0.00 H new ATOM 0 H2' DC A 7 3.618 -8.071 -0.394 1.00 0.00 H new ATOM 0 H2'' DC A 7 5.166 -7.355 -0.798 1.00 0.00 H new ATOM 0 HO3' DC A 7 5.756 -9.182 -2.320 1.00 0.00 H new ATOM 0 H1' DC A 7 4.181 -5.297 -1.267 1.00 0.00 H new ATOM 0 H41 DC A 7 -1.219 -5.922 2.577 1.00 0.00 H new ATOM 0 H42 DC A 7 -0.251 -4.584 3.204 1.00 0.00 H new ATOM 0 H5 DC A 7 -0.481 -7.297 0.719 1.00 0.00 H new ATOM 0 H6 DC A 7 1.279 -7.601 -0.972 1.00 0.00 H new TER 223 DC A 7