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 -34:sc= 0.0361 USER MOD Single : A 7 DC O3' : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 O5' DG A 1 4.655 -0.366 10.506 1.00 0.00 O ATOM 2 C5' DG A 1 4.376 0.949 10.069 1.00 0.00 C ATOM 3 C4' DG A 1 5.259 1.264 8.854 1.00 0.00 C ATOM 4 O4' DG A 1 4.949 0.320 7.830 1.00 0.00 O ATOM 5 C3' DG A 1 4.960 2.647 8.280 1.00 0.00 C ATOM 6 O3' DG A 1 6.133 3.118 7.641 1.00 0.00 O ATOM 7 C2' DG A 1 3.804 2.350 7.325 1.00 0.00 C ATOM 8 C1' DG A 1 4.147 0.941 6.827 1.00 0.00 C ATOM 9 N9 DG A 1 2.960 0.095 6.512 1.00 0.00 N ATOM 10 C8 DG A 1 1.742 -0.004 7.156 1.00 0.00 C ATOM 11 N7 DG A 1 0.948 -0.916 6.669 1.00 0.00 N ATOM 12 C5 DG A 1 1.665 -1.441 5.590 1.00 0.00 C ATOM 13 C6 DG A 1 1.322 -2.455 4.629 1.00 0.00 C ATOM 14 O6 DG A 1 0.304 -3.136 4.535 1.00 0.00 O ATOM 15 N1 DG A 1 2.306 -2.661 3.683 1.00 0.00 N ATOM 16 C2 DG A 1 3.475 -1.966 3.636 1.00 0.00 C ATOM 17 N2 DG A 1 4.307 -2.270 2.669 1.00 0.00 N ATOM 18 N3 DG A 1 3.832 -1.025 4.513 1.00 0.00 N ATOM 19 C4 DG A 1 2.883 -0.806 5.472 1.00 0.00 C ATOM 0 H5' DG A 1 4.569 1.662 10.871 1.00 0.00 H new ATOM 0 H5'' DG A 1 3.323 1.043 9.805 1.00 0.00 H new ATOM 0 H4' DG A 1 6.301 1.223 9.172 1.00 0.00 H new ATOM 0 H3' DG A 1 4.688 3.427 8.991 1.00 0.00 H new ATOM 0 H2' DG A 1 2.840 2.379 7.832 1.00 0.00 H new ATOM 0 H2'' DG A 1 3.756 3.070 6.508 1.00 0.00 H new ATOM 0 HO5' DG A 1 4.861 -0.931 9.732 1.00 0.00 H new ATOM 0 H1' DG A 1 4.678 1.038 5.880 1.00 0.00 H new ATOM 0 H8 DG A 1 1.470 0.622 7.993 1.00 0.00 H new ATOM 0 H1 DG A 1 2.147 -3.378 2.976 1.00 0.00 H new ATOM 0 H21 DG A 1 5.197 -1.779 2.589 1.00 0.00 H new ATOM 0 H22 DG A 1 4.064 -2.998 1.997 1.00 0.00 H new ATOM 32 P DC A 2 6.256 4.621 7.070 1.00 0.00 P ATOM 33 OP1 DC A 2 7.690 4.968 6.990 1.00 0.00 O ATOM 34 OP2 DC A 2 5.317 5.475 7.828 1.00 0.00 O ATOM 35 O5' DC A 2 5.693 4.428 5.577 1.00 0.00 O ATOM 36 C5' DC A 2 6.429 3.698 4.610 1.00 0.00 C ATOM 37 C4' DC A 2 5.579 3.451 3.362 1.00 0.00 C ATOM 38 O4' DC A 2 4.519 2.531 3.626 1.00 0.00 O ATOM 39 C3' DC A 2 4.962 4.720 2.756 1.00 0.00 C ATOM 40 O3' DC A 2 5.466 4.872 1.436 1.00 0.00 O ATOM 41 C2' DC A 2 3.491 4.338 2.751 1.00 0.00 C ATOM 42 C1' DC A 2 3.486 2.809 2.699 1.00 0.00 C ATOM 43 N1 DC A 2 2.247 2.096 3.127 1.00 0.00 N ATOM 44 C2 DC A 2 1.842 0.955 2.421 1.00 0.00 C ATOM 45 O2 DC A 2 2.475 0.523 1.457 1.00 0.00 O ATOM 46 N3 DC A 2 0.724 0.281 2.802 1.00 0.00 N ATOM 47 C4 DC A 2 0.024 0.714 3.837 1.00 0.00 C ATOM 48 N4 DC A 2 -1.018 0.000 4.187 1.00 0.00 N ATOM 49 C5 DC A 2 0.381 1.872 4.583 1.00 0.00 C ATOM 50 C6 DC A 2 1.465 2.562 4.155 1.00 0.00 C ATOM 0 H5' DC A 2 6.751 2.746 5.032 1.00 0.00 H new ATOM 0 H5'' DC A 2 7.331 4.248 4.340 1.00 0.00 H new ATOM 0 H4' DC A 2 6.282 3.040 2.638 1.00 0.00 H new ATOM 0 H3' DC A 2 5.166 5.657 3.275 1.00 0.00 H new ATOM 0 H2' DC A 2 2.984 4.705 3.643 1.00 0.00 H new ATOM 0 H2'' DC A 2 2.974 4.765 1.892 1.00 0.00 H new ATOM 0 H1' DC A 2 3.589 2.466 1.670 1.00 0.00 H new ATOM 0 H41 DC A 2 -1.592 0.290 4.979 1.00 0.00 H new ATOM 0 H42 DC A 2 -1.255 -0.845 3.668 1.00 0.00 H new ATOM 0 H5 DC A 2 -0.185 2.185 5.448 1.00 0.00 H new ATOM 0 H6 DC A 2 1.719 3.497 4.632 1.00 0.00 H new ATOM 62 P DG A 3 4.964 6.033 0.428 1.00 0.00 P ATOM 63 OP1 DG A 3 6.008 6.229 -0.600 1.00 0.00 O ATOM 64 OP2 DG A 3 4.484 7.179 1.230 1.00 0.00 O ATOM 65 O5' DG A 3 3.691 5.343 -0.283 1.00 0.00 O ATOM 66 C5' DG A 3 3.844 4.175 -1.075 1.00 0.00 C ATOM 67 C4' DG A 3 2.507 3.658 -1.624 1.00 0.00 C ATOM 68 O4' DG A 3 1.622 3.343 -0.556 1.00 0.00 O ATOM 69 C3' DG A 3 1.782 4.645 -2.545 1.00 0.00 C ATOM 70 O3' DG A 3 1.215 3.877 -3.597 1.00 0.00 O ATOM 71 C2' DG A 3 0.755 5.256 -1.599 1.00 0.00 C ATOM 72 C1' DG A 3 0.397 4.037 -0.755 1.00 0.00 C ATOM 73 N9 DG A 3 -0.192 4.334 0.572 1.00 0.00 N ATOM 74 C8 DG A 3 0.115 5.340 1.448 1.00 0.00 C ATOM 75 N7 DG A 3 -0.311 5.159 2.674 1.00 0.00 N ATOM 76 C5 DG A 3 -1.140 4.032 2.539 1.00 0.00 C ATOM 77 C6 DG A 3 -2.065 3.402 3.447 1.00 0.00 C ATOM 78 O6 DG A 3 -2.342 3.685 4.610 1.00 0.00 O ATOM 79 N1 DG A 3 -2.732 2.318 2.898 1.00 0.00 N ATOM 80 C2 DG A 3 -2.532 1.864 1.626 1.00 0.00 C ATOM 81 N2 DG A 3 -3.141 0.763 1.248 1.00 0.00 N ATOM 82 N3 DG A 3 -1.706 2.431 0.756 1.00 0.00 N ATOM 83 C4 DG A 3 -1.054 3.521 1.261 1.00 0.00 C ATOM 0 H5' DG A 3 4.314 3.394 -0.478 1.00 0.00 H new ATOM 0 H5'' DG A 3 4.516 4.389 -1.906 1.00 0.00 H new ATOM 0 H4' DG A 3 2.767 2.778 -2.212 1.00 0.00 H new ATOM 0 H3' DG A 3 2.377 5.423 -3.023 1.00 0.00 H new ATOM 0 H2' DG A 3 1.172 6.066 -1.001 1.00 0.00 H new ATOM 0 H2'' DG A 3 -0.107 5.662 -2.129 1.00 0.00 H new ATOM 0 H1' DG A 3 -0.371 3.474 -1.285 1.00 0.00 H new ATOM 0 H8 DG A 3 0.668 6.219 1.151 1.00 0.00 H new ATOM 0 H1 DG A 3 -3.413 1.830 3.479 1.00 0.00 H new ATOM 0 H21 DG A 3 -3.007 0.405 0.302 1.00 0.00 H new ATOM 0 H22 DG A 3 -3.748 0.266 1.900 1.00 0.00 H new ATOM 95 P DA A 4 0.270 4.499 -4.744 1.00 0.00 P ATOM 96 OP1 DA A 4 0.547 3.784 -6.007 1.00 0.00 O ATOM 97 OP2 DA A 4 0.361 5.975 -4.689 1.00 0.00 O ATOM 98 O5' DA A 4 -1.182 4.056 -4.208 1.00 0.00 O ATOM 99 C5' DA A 4 -1.578 2.688 -4.210 1.00 0.00 C ATOM 100 C4' DA A 4 -3.050 2.512 -3.813 1.00 0.00 C ATOM 101 O4' DA A 4 -3.235 2.820 -2.442 1.00 0.00 O ATOM 102 C3' DA A 4 -3.971 3.406 -4.655 1.00 0.00 C ATOM 103 O3' DA A 4 -5.142 2.643 -4.899 1.00 0.00 O ATOM 104 C2' DA A 4 -4.297 4.510 -3.655 1.00 0.00 C ATOM 105 C1' DA A 4 -4.329 3.706 -2.354 1.00 0.00 C ATOM 106 N9 DA A 4 -4.154 4.527 -1.143 1.00 0.00 N ATOM 107 C8 DA A 4 -3.105 5.349 -0.830 1.00 0.00 C ATOM 108 N7 DA A 4 -3.141 5.823 0.390 1.00 0.00 N ATOM 109 C5 DA A 4 -4.324 5.279 0.906 1.00 0.00 C ATOM 110 C6 DA A 4 -4.978 5.320 2.160 1.00 0.00 C ATOM 111 N6 DA A 4 -4.497 5.915 3.237 1.00 0.00 N ATOM 112 N1 DA A 4 -6.161 4.720 2.342 1.00 0.00 N ATOM 113 C2 DA A 4 -6.677 4.065 1.305 1.00 0.00 C ATOM 114 N3 DA A 4 -6.163 3.890 0.094 1.00 0.00 N ATOM 115 C4 DA A 4 -4.967 4.524 -0.039 1.00 0.00 C ATOM 0 H5' DA A 4 -0.947 2.128 -3.520 1.00 0.00 H new ATOM 0 H5'' DA A 4 -1.418 2.266 -5.202 1.00 0.00 H new ATOM 0 H4' DA A 4 -3.311 1.469 -3.996 1.00 0.00 H new ATOM 0 H3' DA A 4 -3.569 3.769 -5.601 1.00 0.00 H new ATOM 0 H2' DA A 4 -3.539 5.293 -3.640 1.00 0.00 H new ATOM 0 H2'' DA A 4 -5.251 4.994 -3.867 1.00 0.00 H new ATOM 0 H1' DA A 4 -5.301 3.223 -2.257 1.00 0.00 H new ATOM 0 H8 DA A 4 -2.316 5.586 -1.529 1.00 0.00 H new ATOM 0 H61 DA A 4 -5.029 5.902 4.107 1.00 0.00 H new ATOM 0 H62 DA A 4 -3.594 6.388 3.198 1.00 0.00 H new ATOM 0 H2 DA A 4 -7.645 3.615 1.471 1.00 0.00 H new ATOM 127 P DA A 5 -6.032 2.795 -6.228 1.00 0.00 P ATOM 128 OP1 DA A 5 -5.586 3.968 -7.009 1.00 0.00 O ATOM 129 OP2 DA A 5 -7.457 2.588 -5.894 1.00 0.00 O ATOM 130 O5' DA A 5 -5.418 1.440 -6.858 1.00 0.00 O ATOM 131 C5' DA A 5 -5.885 0.177 -6.408 1.00 0.00 C ATOM 132 C4' DA A 5 -4.800 -0.904 -6.483 1.00 0.00 C ATOM 133 O4' DA A 5 -3.817 -0.570 -5.509 1.00 0.00 O ATOM 134 C3' DA A 5 -5.326 -2.296 -6.078 1.00 0.00 C ATOM 135 O3' DA A 5 -4.727 -3.256 -6.937 1.00 0.00 O ATOM 136 C2' DA A 5 -4.863 -2.405 -4.621 1.00 0.00 C ATOM 137 C1' DA A 5 -3.517 -1.703 -4.726 1.00 0.00 C ATOM 138 N9 DA A 5 -2.899 -1.241 -3.460 1.00 0.00 N ATOM 139 C8 DA A 5 -3.480 -0.938 -2.250 1.00 0.00 C ATOM 140 N7 DA A 5 -2.675 -0.366 -1.394 1.00 0.00 N ATOM 141 C5 DA A 5 -1.458 -0.317 -2.090 1.00 0.00 C ATOM 142 C6 DA A 5 -0.168 0.194 -1.810 1.00 0.00 C ATOM 143 N6 DA A 5 0.159 0.864 -0.723 1.00 0.00 N ATOM 144 N1 DA A 5 0.834 0.053 -2.684 1.00 0.00 N ATOM 145 C2 DA A 5 0.573 -0.555 -3.832 1.00 0.00 C ATOM 146 N3 DA A 5 -0.587 -1.050 -4.251 1.00 0.00 N ATOM 147 C4 DA A 5 -1.574 -0.898 -3.323 1.00 0.00 C ATOM 0 H5' DA A 5 -6.741 -0.127 -7.011 1.00 0.00 H new ATOM 0 H5'' DA A 5 -6.235 0.267 -5.380 1.00 0.00 H new ATOM 0 H4' DA A 5 -4.431 -0.942 -7.508 1.00 0.00 H new ATOM 0 H3' DA A 5 -6.401 -2.453 -6.162 1.00 0.00 H new ATOM 0 H2' DA A 5 -5.541 -1.907 -3.928 1.00 0.00 H new ATOM 0 H2'' DA A 5 -4.770 -3.439 -4.288 1.00 0.00 H new ATOM 0 H1' DA A 5 -2.785 -2.407 -5.121 1.00 0.00 H new ATOM 0 H8 DA A 5 -4.514 -1.155 -2.027 1.00 0.00 H new ATOM 0 H61 DA A 5 1.114 1.199 -0.598 1.00 0.00 H new ATOM 0 H62 DA A 5 -0.543 1.048 -0.007 1.00 0.00 H new ATOM 0 H2 DA A 5 1.406 -0.661 -4.511 1.00 0.00 H new ATOM 159 P DG A 6 -4.986 -4.845 -6.799 1.00 0.00 P ATOM 160 OP1 DG A 6 -4.748 -5.468 -8.118 1.00 0.00 O ATOM 161 OP2 DG A 6 -6.270 -5.050 -6.092 1.00 0.00 O ATOM 162 O5' DG A 6 -3.781 -5.257 -5.814 1.00 0.00 O ATOM 163 C5' DG A 6 -2.433 -5.120 -6.231 1.00 0.00 C ATOM 164 C4' DG A 6 -1.457 -5.267 -5.059 1.00 0.00 C ATOM 165 O4' DG A 6 -1.737 -4.339 -4.027 1.00 0.00 O ATOM 166 C3' DG A 6 -1.437 -6.666 -4.433 1.00 0.00 C ATOM 167 O3' DG A 6 -0.360 -7.392 -5.006 1.00 0.00 O ATOM 168 C2' DG A 6 -1.275 -6.372 -2.936 1.00 0.00 C ATOM 169 C1' DG A 6 -1.148 -4.857 -2.857 1.00 0.00 C ATOM 170 N9 DG A 6 -1.727 -4.264 -1.628 1.00 0.00 N ATOM 171 C8 DG A 6 -2.920 -4.472 -0.956 1.00 0.00 C ATOM 172 N7 DG A 6 -3.037 -3.820 0.165 1.00 0.00 N ATOM 173 C5 DG A 6 -1.824 -3.153 0.293 1.00 0.00 C ATOM 174 C6 DG A 6 -1.338 -2.284 1.325 1.00 0.00 C ATOM 175 O6 DG A 6 -1.897 -1.901 2.352 1.00 0.00 O ATOM 176 N1 DG A 6 -0.044 -1.855 1.104 1.00 0.00 N ATOM 177 C2 DG A 6 0.714 -2.230 0.040 1.00 0.00 C ATOM 178 N2 DG A 6 1.922 -1.725 -0.043 1.00 0.00 N ATOM 179 N3 DG A 6 0.289 -3.026 -0.943 1.00 0.00 N ATOM 180 C4 DG A 6 -1.001 -3.452 -0.772 1.00 0.00 C ATOM 0 H5' DG A 6 -2.295 -4.145 -6.699 1.00 0.00 H new ATOM 0 H5'' DG A 6 -2.208 -5.872 -6.988 1.00 0.00 H new ATOM 0 H4' DG A 6 -0.480 -5.075 -5.502 1.00 0.00 H new ATOM 0 H3' DG A 6 -2.320 -7.281 -4.603 1.00 0.00 H new ATOM 0 H2' DG A 6 -2.133 -6.729 -2.366 1.00 0.00 H new ATOM 0 H2'' DG A 6 -0.393 -6.866 -2.528 1.00 0.00 H new ATOM 0 H1' DG A 6 -0.094 -4.588 -2.794 1.00 0.00 H new ATOM 0 H8 DG A 6 -3.694 -5.125 -1.333 1.00 0.00 H new ATOM 0 H1 DG A 6 0.369 -1.216 1.783 1.00 0.00 H new ATOM 0 H21 DG A 6 2.528 -1.977 -0.824 1.00 0.00 H new ATOM 0 H22 DG A 6 2.255 -1.080 0.673 1.00 0.00 H new ATOM 192 P DC A 7 0.119 -8.841 -4.476 1.00 0.00 P ATOM 193 OP1 DC A 7 0.661 -9.609 -5.617 1.00 0.00 O ATOM 194 OP2 DC A 7 -0.934 -9.418 -3.610 1.00 0.00 O ATOM 195 O5' DC A 7 1.349 -8.391 -3.541 1.00 0.00 O ATOM 196 C5' DC A 7 2.497 -7.787 -4.114 1.00 0.00 C ATOM 197 C4' DC A 7 3.473 -7.315 -3.038 1.00 0.00 C ATOM 198 O4' DC A 7 2.912 -6.265 -2.269 1.00 0.00 O ATOM 199 C3' DC A 7 3.879 -8.429 -2.070 1.00 0.00 C ATOM 200 O3' DC A 7 5.131 -9.004 -2.408 1.00 0.00 O ATOM 201 C2' DC A 7 3.942 -7.758 -0.704 1.00 0.00 C ATOM 202 C1' DC A 7 3.432 -6.323 -0.957 1.00 0.00 C ATOM 203 N1 DC A 7 2.342 -6.000 0.013 1.00 0.00 N ATOM 204 C2 DC A 7 2.539 -5.015 0.984 1.00 0.00 C ATOM 205 O2 DC A 7 3.598 -4.392 1.065 1.00 0.00 O ATOM 206 N3 DC A 7 1.557 -4.745 1.883 1.00 0.00 N ATOM 207 C4 DC A 7 0.413 -5.411 1.816 1.00 0.00 C ATOM 208 N4 DC A 7 -0.502 -5.082 2.693 1.00 0.00 N ATOM 209 C5 DC A 7 0.173 -6.441 0.857 1.00 0.00 C ATOM 210 C6 DC A 7 1.168 -6.722 -0.021 1.00 0.00 C ATOM 0 H5' DC A 7 2.195 -6.940 -4.731 1.00 0.00 H new ATOM 0 H5'' DC A 7 2.995 -8.499 -4.772 1.00 0.00 H new ATOM 0 H4' DC A 7 4.357 -6.975 -3.578 1.00 0.00 H new ATOM 0 H3' DC A 7 3.167 -9.254 -2.098 1.00 0.00 H new ATOM 0 H2' DC A 7 3.319 -8.279 0.023 1.00 0.00 H new ATOM 0 H2'' DC A 7 4.958 -7.755 -0.309 1.00 0.00 H new ATOM 0 HO3' DC A 7 5.352 -9.709 -1.764 1.00 0.00 H new ATOM 0 H1' DC A 7 4.247 -5.609 -0.834 1.00 0.00 H new ATOM 0 H41 DC A 7 -1.404 -5.559 2.692 1.00 0.00 H new ATOM 0 H42 DC A 7 -0.313 -4.349 3.377 1.00 0.00 H new ATOM 0 H5 DC A 7 -0.765 -6.976 0.832 1.00 0.00 H new ATOM 0 H6 DC A 7 1.041 -7.511 -0.747 1.00 0.00 H new TER 223 DC A 7