USER MOD reduce.3.24.130724 H: found=0, std=0, add=92, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 92 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 DC O5' : rot 180:sc= 0 USER MOD Single : A 3 DT C7 :methyl -30:sc= -0.0118 (180deg=-0.0295) USER MOD Single : A 7 DT C7 :methyl 150:sc= 0 (180deg=0) USER MOD Single : A 8 DG O3' : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 O5' DC A 1 1.814 -7.272 16.971 1.00 0.00 O ATOM 2 C5' DC A 1 0.436 -7.211 17.312 1.00 0.00 C ATOM 3 C4' DC A 1 -0.449 -6.630 16.195 1.00 0.00 C ATOM 4 O4' DC A 1 -0.084 -5.268 15.980 1.00 0.00 O ATOM 5 C3' DC A 1 -0.337 -7.374 14.854 1.00 0.00 C ATOM 6 O3' DC A 1 -1.615 -7.430 14.252 1.00 0.00 O ATOM 7 C2' DC A 1 0.583 -6.464 14.057 1.00 0.00 C ATOM 8 C1' DC A 1 0.223 -5.090 14.611 1.00 0.00 C ATOM 9 N1 DC A 1 1.370 -4.176 14.408 1.00 0.00 N ATOM 10 C2 DC A 1 1.364 -3.341 13.289 1.00 0.00 C ATOM 11 O2 DC A 1 0.335 -3.136 12.646 1.00 0.00 O ATOM 12 N3 DC A 1 2.514 -2.759 12.870 1.00 0.00 N ATOM 13 C4 DC A 1 3.629 -2.966 13.552 1.00 0.00 C ATOM 14 N4 DC A 1 4.722 -2.453 13.046 1.00 0.00 N ATOM 15 C5 DC A 1 3.667 -3.738 14.753 1.00 0.00 C ATOM 16 C6 DC A 1 2.517 -4.335 15.145 1.00 0.00 C ATOM 0 H5' DC A 1 0.319 -6.604 18.210 1.00 0.00 H new ATOM 0 H5'' DC A 1 0.086 -8.214 17.557 1.00 0.00 H new ATOM 0 H4' DC A 1 -1.480 -6.737 16.534 1.00 0.00 H new ATOM 0 H3' DC A 1 0.028 -8.398 14.931 1.00 0.00 H new ATOM 0 H2' DC A 1 1.634 -6.706 14.215 1.00 0.00 H new ATOM 0 H2'' DC A 1 0.398 -6.534 12.985 1.00 0.00 H new ATOM 0 HO5' DC A 1 2.320 -7.648 17.721 1.00 0.00 H new ATOM 0 H1' DC A 1 -0.635 -4.647 14.106 1.00 0.00 H new ATOM 0 H41 DC A 1 5.614 -2.578 13.525 1.00 0.00 H new ATOM 0 H42 DC A 1 4.682 -1.928 12.172 1.00 0.00 H new ATOM 0 H5 DC A 1 4.577 -3.841 15.326 1.00 0.00 H new ATOM 0 H6 DC A 1 2.502 -4.938 16.041 1.00 0.00 H new ATOM 29 P DC A 2 -1.959 -8.370 12.987 1.00 0.00 P ATOM 30 OP1 DC A 2 -2.500 -9.653 13.468 1.00 0.00 O ATOM 31 OP2 DC A 2 -0.842 -8.358 12.007 1.00 0.00 O ATOM 32 O5' DC A 2 -3.150 -7.467 12.405 1.00 0.00 O ATOM 33 C5' DC A 2 -3.817 -7.739 11.185 1.00 0.00 C ATOM 34 C4' DC A 2 -3.705 -6.525 10.248 1.00 0.00 C ATOM 35 O4' DC A 2 -4.183 -5.361 10.911 1.00 0.00 O ATOM 36 C3' DC A 2 -2.253 -6.265 9.833 1.00 0.00 C ATOM 37 O3' DC A 2 -2.165 -6.074 8.431 1.00 0.00 O ATOM 38 C2' DC A 2 -1.843 -5.023 10.604 1.00 0.00 C ATOM 39 C1' DC A 2 -3.188 -4.353 10.887 1.00 0.00 C ATOM 40 N1 DC A 2 -3.152 -3.593 12.168 1.00 0.00 N ATOM 41 C2 DC A 2 -2.856 -2.228 12.118 1.00 0.00 C ATOM 42 O2 DC A 2 -2.720 -1.638 11.045 1.00 0.00 O ATOM 43 N3 DC A 2 -2.658 -1.503 13.255 1.00 0.00 N ATOM 44 C4 DC A 2 -2.759 -2.135 14.422 1.00 0.00 C ATOM 45 N4 DC A 2 -2.569 -1.457 15.528 1.00 0.00 N ATOM 46 C5 DC A 2 -3.077 -3.524 14.529 1.00 0.00 C ATOM 47 C6 DC A 2 -3.277 -4.222 13.383 1.00 0.00 C ATOM 0 H5' DC A 2 -4.866 -7.967 11.376 1.00 0.00 H new ATOM 0 H5'' DC A 2 -3.381 -8.618 10.710 1.00 0.00 H new ATOM 0 H4' DC A 2 -4.299 -6.744 9.361 1.00 0.00 H new ATOM 0 H3' DC A 2 -1.594 -7.104 10.058 1.00 0.00 H new ATOM 0 H2' DC A 2 -1.312 -5.272 11.523 1.00 0.00 H new ATOM 0 H2'' DC A 2 -1.184 -4.381 10.019 1.00 0.00 H new ATOM 0 H1' DC A 2 -3.416 -3.629 10.104 1.00 0.00 H new ATOM 0 H41 DC A 2 -2.642 -1.924 16.432 1.00 0.00 H new ATOM 0 H42 DC A 2 -2.348 -0.462 15.485 1.00 0.00 H new ATOM 0 H5 DC A 2 -3.156 -4.004 15.493 1.00 0.00 H new ATOM 0 H6 DC A 2 -3.534 -5.270 13.426 1.00 0.00 H new ATOM 59 P DT A 3 -0.854 -6.495 7.593 1.00 0.00 P ATOM 60 OP1 DT A 3 -1.281 -6.748 6.200 1.00 0.00 O ATOM 61 OP2 DT A 3 -0.151 -7.563 8.349 1.00 0.00 O ATOM 62 O5' DT A 3 0.085 -5.189 7.589 1.00 0.00 O ATOM 63 C5' DT A 3 -0.327 -3.944 7.036 1.00 0.00 C ATOM 64 C4' DT A 3 0.844 -3.156 6.440 1.00 0.00 C ATOM 65 O4' DT A 3 1.812 -2.903 7.449 1.00 0.00 O ATOM 66 C3' DT A 3 1.506 -3.908 5.284 1.00 0.00 C ATOM 67 O3' DT A 3 1.391 -3.264 4.018 1.00 0.00 O ATOM 68 C2' DT A 3 2.969 -3.983 5.682 1.00 0.00 C ATOM 69 C1' DT A 3 3.092 -3.391 7.086 1.00 0.00 C ATOM 70 N1 DT A 3 3.637 -4.359 8.084 1.00 0.00 N ATOM 71 C2 DT A 3 5.001 -4.667 8.000 1.00 0.00 C ATOM 72 O2 DT A 3 5.753 -4.200 7.152 1.00 0.00 O ATOM 73 N3 DT A 3 5.499 -5.559 8.926 1.00 0.00 N ATOM 74 C4 DT A 3 4.779 -6.165 9.933 1.00 0.00 C ATOM 75 O4 DT A 3 5.354 -6.955 10.675 1.00 0.00 O ATOM 76 C5 DT A 3 3.370 -5.784 9.983 1.00 0.00 C ATOM 77 C7 DT A 3 2.464 -6.373 11.046 1.00 0.00 C ATOM 78 C6 DT A 3 2.853 -4.910 9.078 1.00 0.00 C ATOM 0 H5' DT A 3 -0.807 -3.346 7.811 1.00 0.00 H new ATOM 0 H5'' DT A 3 -1.073 -4.122 6.262 1.00 0.00 H new ATOM 0 H4' DT A 3 0.448 -2.218 6.051 1.00 0.00 H new ATOM 0 H3' DT A 3 1.020 -4.873 5.144 1.00 0.00 H new ATOM 0 H2' DT A 3 3.318 -5.016 5.669 1.00 0.00 H new ATOM 0 H2'' DT A 3 3.588 -3.429 4.976 1.00 0.00 H new ATOM 0 H1' DT A 3 3.819 -2.579 7.079 1.00 0.00 H new ATOM 0 H3 DT A 3 6.490 -5.791 8.860 1.00 0.00 H new ATOM 0 H71 DT A 3 2.815 -7.371 11.311 1.00 0.00 H new ATOM 0 H72 DT A 3 2.479 -5.736 11.931 1.00 0.00 H new ATOM 0 H73 DT A 3 1.446 -6.436 10.662 1.00 0.00 H new ATOM 0 H6 DT A 3 1.809 -4.642 9.138 1.00 0.00 H new ATOM 91 P DG A 4 -0.008 -3.139 3.223 1.00 0.00 P ATOM 92 OP1 DG A 4 -0.901 -4.237 3.658 1.00 0.00 O ATOM 93 OP2 DG A 4 0.318 -2.988 1.785 1.00 0.00 O ATOM 94 O5' DG A 4 -0.597 -1.741 3.742 1.00 0.00 O ATOM 95 C5' DG A 4 -0.028 -0.515 3.307 1.00 0.00 C ATOM 96 C4' DG A 4 -0.281 0.598 4.329 1.00 0.00 C ATOM 97 O4' DG A 4 0.239 0.161 5.573 1.00 0.00 O ATOM 98 C3' DG A 4 0.404 1.926 3.974 1.00 0.00 C ATOM 99 O3' DG A 4 -0.473 3.004 4.279 1.00 0.00 O ATOM 100 C2' DG A 4 1.634 1.946 4.895 1.00 0.00 C ATOM 101 C1' DG A 4 1.139 1.118 6.085 1.00 0.00 C ATOM 102 N9 DG A 4 2.200 0.471 6.892 1.00 0.00 N ATOM 103 C8 DG A 4 3.532 0.317 6.603 1.00 0.00 C ATOM 104 N7 DG A 4 4.249 -0.143 7.588 1.00 0.00 N ATOM 105 C5 DG A 4 3.311 -0.387 8.594 1.00 0.00 C ATOM 106 C6 DG A 4 3.452 -0.987 9.891 1.00 0.00 C ATOM 107 O6 DG A 4 4.462 -1.367 10.480 1.00 0.00 O ATOM 108 N1 DG A 4 2.247 -1.188 10.528 1.00 0.00 N ATOM 109 C2 DG A 4 1.039 -0.872 9.995 1.00 0.00 C ATOM 110 N2 DG A 4 -0.013 -1.336 10.630 1.00 0.00 N ATOM 111 N3 DG A 4 0.866 -0.260 8.824 1.00 0.00 N ATOM 112 C4 DG A 4 2.045 -0.052 8.159 1.00 0.00 C ATOM 0 H5' DG A 4 -0.454 -0.233 2.344 1.00 0.00 H new ATOM 0 H5'' DG A 4 1.044 -0.640 3.157 1.00 0.00 H new ATOM 0 H4' DG A 4 -1.355 0.785 4.352 1.00 0.00 H new ATOM 0 H3' DG A 4 0.668 2.021 2.921 1.00 0.00 H new ATOM 0 H2' DG A 4 2.509 1.500 4.421 1.00 0.00 H new ATOM 0 H2'' DG A 4 1.911 2.959 5.187 1.00 0.00 H new ATOM 0 H1' DG A 4 0.664 1.799 6.791 1.00 0.00 H new ATOM 0 H8 DG A 4 3.952 0.558 5.637 1.00 0.00 H new ATOM 0 H1 DG A 4 2.264 -1.601 11.461 1.00 0.00 H new ATOM 0 H21 DG A 4 -0.950 -1.134 10.281 1.00 0.00 H new ATOM 0 H22 DG A 4 0.107 -1.898 11.472 1.00 0.00 H new ATOM 124 P DC A 5 -0.287 4.458 3.600 1.00 0.00 P ATOM 125 OP1 DC A 5 -1.503 5.256 3.901 1.00 0.00 O ATOM 126 OP2 DC A 5 0.125 4.252 2.197 1.00 0.00 O ATOM 127 O5' DC A 5 0.955 5.101 4.412 1.00 0.00 O ATOM 128 C5' DC A 5 0.798 5.895 5.585 1.00 0.00 C ATOM 129 C4' DC A 5 0.055 5.178 6.723 1.00 0.00 C ATOM 130 O4' DC A 5 0.785 4.039 7.165 1.00 0.00 O ATOM 131 C3' DC A 5 -0.156 6.078 7.950 1.00 0.00 C ATOM 132 O3' DC A 5 -1.533 6.107 8.284 1.00 0.00 O ATOM 133 C2' DC A 5 0.664 5.381 9.017 1.00 0.00 C ATOM 134 C1' DC A 5 0.689 3.935 8.568 1.00 0.00 C ATOM 135 N1 DC A 5 1.865 3.265 9.178 1.00 0.00 N ATOM 136 C2 DC A 5 1.725 2.639 10.424 1.00 0.00 C ATOM 137 O2 DC A 5 0.628 2.486 10.964 1.00 0.00 O ATOM 138 N3 DC A 5 2.823 2.212 11.094 1.00 0.00 N ATOM 139 C4 DC A 5 4.025 2.409 10.577 1.00 0.00 C ATOM 140 N4 DC A 5 5.042 2.020 11.304 1.00 0.00 N ATOM 141 C5 DC A 5 4.222 3.058 9.324 1.00 0.00 C ATOM 142 C6 DC A 5 3.119 3.470 8.653 1.00 0.00 C ATOM 0 H5' DC A 5 0.257 6.805 5.327 1.00 0.00 H new ATOM 0 H5'' DC A 5 1.782 6.199 5.941 1.00 0.00 H new ATOM 0 H4' DC A 5 -0.912 4.894 6.308 1.00 0.00 H new ATOM 0 H3' DC A 5 0.141 7.117 7.807 1.00 0.00 H new ATOM 0 H2' DC A 5 1.670 5.796 9.083 1.00 0.00 H new ATOM 0 H2'' DC A 5 0.210 5.486 10.002 1.00 0.00 H new ATOM 0 H1' DC A 5 -0.177 3.342 8.863 1.00 0.00 H new ATOM 0 H41 DC A 5 5.993 2.145 10.959 1.00 0.00 H new ATOM 0 H42 DC A 5 4.883 1.591 12.216 1.00 0.00 H new ATOM 0 H5 DC A 5 5.213 3.216 8.924 1.00 0.00 H new ATOM 0 H6 DC A 5 3.226 3.963 7.698 1.00 0.00 H new ATOM 154 P DC A 6 -2.546 7.116 7.545 1.00 0.00 P ATOM 155 OP1 DC A 6 -3.660 6.333 6.972 1.00 0.00 O ATOM 156 OP2 DC A 6 -1.777 7.878 6.537 1.00 0.00 O ATOM 157 O5' DC A 6 -3.066 8.118 8.693 1.00 0.00 O ATOM 158 C5' DC A 6 -4.313 7.969 9.364 1.00 0.00 C ATOM 159 C4' DC A 6 -4.400 6.860 10.430 1.00 0.00 C ATOM 160 O4' DC A 6 -4.548 5.572 9.858 1.00 0.00 O ATOM 161 C3' DC A 6 -3.241 6.802 11.435 1.00 0.00 C ATOM 162 O3' DC A 6 -3.635 7.133 12.773 1.00 0.00 O ATOM 163 C2' DC A 6 -2.712 5.377 11.278 1.00 0.00 C ATOM 164 C1' DC A 6 -3.874 4.608 10.652 1.00 0.00 C ATOM 165 N1 DC A 6 -3.397 3.460 9.821 1.00 0.00 N ATOM 166 C2 DC A 6 -2.762 2.379 10.446 1.00 0.00 C ATOM 167 O2 DC A 6 -2.714 2.247 11.671 1.00 0.00 O ATOM 168 N3 DC A 6 -2.173 1.401 9.711 1.00 0.00 N ATOM 169 C4 DC A 6 -2.274 1.449 8.390 1.00 0.00 C ATOM 170 N4 DC A 6 -1.623 0.533 7.724 1.00 0.00 N ATOM 171 C5 DC A 6 -2.970 2.479 7.699 1.00 0.00 C ATOM 172 C6 DC A 6 -3.515 3.468 8.450 1.00 0.00 C ATOM 0 H5' DC A 6 -5.082 7.781 8.614 1.00 0.00 H new ATOM 0 H5'' DC A 6 -4.558 8.918 9.840 1.00 0.00 H new ATOM 0 H4' DC A 6 -5.292 7.146 10.986 1.00 0.00 H new ATOM 0 H3' DC A 6 -2.472 7.549 11.237 1.00 0.00 H new ATOM 0 H2' DC A 6 -1.828 5.349 10.641 1.00 0.00 H new ATOM 0 H2'' DC A 6 -2.426 4.951 12.240 1.00 0.00 H new ATOM 0 H1' DC A 6 -4.522 4.164 11.408 1.00 0.00 H new ATOM 0 H41 DC A 6 -1.663 0.519 6.705 1.00 0.00 H new ATOM 0 H42 DC A 6 -1.075 -0.168 8.223 1.00 0.00 H new ATOM 0 H5 DC A 6 -3.061 2.474 6.623 1.00 0.00 H new ATOM 0 H6 DC A 6 -4.049 4.272 7.966 1.00 0.00 H new ATOM 184 P DT A 7 -4.655 6.274 13.697 1.00 0.00 P ATOM 185 OP1 DT A 7 -5.756 5.730 12.876 1.00 0.00 O ATOM 186 OP2 DT A 7 -5.122 7.134 14.803 1.00 0.00 O ATOM 187 O5' DT A 7 -3.826 5.052 14.309 1.00 0.00 O ATOM 188 C5' DT A 7 -2.935 5.252 15.387 1.00 0.00 C ATOM 189 C4' DT A 7 -1.764 4.280 15.294 1.00 0.00 C ATOM 190 O4' DT A 7 -0.871 4.624 14.248 1.00 0.00 O ATOM 191 C3' DT A 7 -0.959 4.306 16.602 1.00 0.00 C ATOM 192 O3' DT A 7 -0.702 2.986 17.055 1.00 0.00 O ATOM 193 C2' DT A 7 0.345 4.970 16.185 1.00 0.00 C ATOM 194 C1' DT A 7 0.440 4.474 14.750 1.00 0.00 C ATOM 195 N1 DT A 7 1.430 5.180 13.897 1.00 0.00 N ATOM 196 C2 DT A 7 2.649 4.533 13.684 1.00 0.00 C ATOM 197 O2 DT A 7 3.022 3.569 14.340 1.00 0.00 O ATOM 198 N3 DT A 7 3.446 5.021 12.674 1.00 0.00 N ATOM 199 C4 DT A 7 3.156 6.107 11.876 1.00 0.00 C ATOM 200 O4 DT A 7 3.929 6.389 10.967 1.00 0.00 O ATOM 201 C5 DT A 7 1.923 6.813 12.229 1.00 0.00 C ATOM 202 C7 DT A 7 1.515 8.057 11.459 1.00 0.00 C ATOM 203 C6 DT A 7 1.117 6.347 13.222 1.00 0.00 C ATOM 0 H5' DT A 7 -3.459 5.111 16.332 1.00 0.00 H new ATOM 0 H5'' DT A 7 -2.566 6.278 15.377 1.00 0.00 H new ATOM 0 H4' DT A 7 -2.188 3.294 15.102 1.00 0.00 H new ATOM 0 H3' DT A 7 -1.476 4.820 17.413 1.00 0.00 H new ATOM 0 H2' DT A 7 0.299 6.057 16.249 1.00 0.00 H new ATOM 0 H2'' DT A 7 1.190 4.650 16.794 1.00 0.00 H new ATOM 0 H1' DT A 7 0.807 3.448 14.735 1.00 0.00 H new ATOM 0 H3 DT A 7 4.327 4.538 12.501 1.00 0.00 H new ATOM 0 H71 DT A 7 0.428 8.139 11.450 1.00 0.00 H new ATOM 0 H72 DT A 7 1.941 8.938 11.939 1.00 0.00 H new ATOM 0 H73 DT A 7 1.882 7.988 10.435 1.00 0.00 H new ATOM 0 H6 DT A 7 0.224 6.894 13.486 1.00 0.00 H new ATOM 216 P DG A 8 -1.891 2.027 17.557 1.00 0.00 P ATOM 217 OP1 DG A 8 -2.203 1.056 16.484 1.00 0.00 O ATOM 218 OP2 DG A 8 -3.045 2.875 17.925 1.00 0.00 O ATOM 219 O5' DG A 8 -1.392 1.297 18.905 1.00 0.00 O ATOM 220 C5' DG A 8 -0.219 0.501 18.989 1.00 0.00 C ATOM 221 C4' DG A 8 -0.560 -0.994 18.934 1.00 0.00 C ATOM 222 O4' DG A 8 -0.646 -1.429 17.590 1.00 0.00 O ATOM 223 C3' DG A 8 0.495 -1.891 19.612 1.00 0.00 C ATOM 224 O3' DG A 8 -0.001 -2.519 20.782 1.00 0.00 O ATOM 225 C2' DG A 8 0.772 -2.959 18.549 1.00 0.00 C ATOM 226 C1' DG A 8 0.494 -2.200 17.257 1.00 0.00 C ATOM 227 N9 DG A 8 1.643 -1.379 16.771 1.00 0.00 N ATOM 228 C8 DG A 8 2.970 -1.455 17.134 1.00 0.00 C ATOM 229 N7 DG A 8 3.790 -0.852 16.325 1.00 0.00 N ATOM 230 C5 DG A 8 2.953 -0.297 15.356 1.00 0.00 C ATOM 231 C6 DG A 8 3.250 0.430 14.152 1.00 0.00 C ATOM 232 O6 DG A 8 4.338 0.717 13.655 1.00 0.00 O ATOM 233 N1 DG A 8 2.117 0.829 13.469 1.00 0.00 N ATOM 234 C2 DG A 8 0.849 0.619 13.911 1.00 0.00 C ATOM 235 N2 DG A 8 -0.114 1.294 13.322 1.00 0.00 N ATOM 236 N3 DG A 8 0.536 -0.114 14.975 1.00 0.00 N ATOM 237 C4 DG A 8 1.632 -0.556 15.662 1.00 0.00 C ATOM 0 H5' DG A 8 0.309 0.723 19.917 1.00 0.00 H new ATOM 0 H5'' DG A 8 0.455 0.754 18.170 1.00 0.00 H new ATOM 0 H4' DG A 8 -1.507 -1.089 19.465 1.00 0.00 H new ATOM 0 H3' DG A 8 1.368 -1.320 19.927 1.00 0.00 H new ATOM 0 H2' DG A 8 1.798 -3.324 18.595 1.00 0.00 H new ATOM 0 H2'' DG A 8 0.120 -3.825 18.662 1.00 0.00 H new ATOM 0 HO3' DG A 8 0.701 -3.078 21.176 1.00 0.00 H new ATOM 0 H1' DG A 8 0.330 -2.866 16.410 1.00 0.00 H new ATOM 0 H8 DG A 8 3.303 -1.974 18.021 1.00 0.00 H new ATOM 0 H1 DG A 8 2.240 1.311 12.578 1.00 0.00 H new ATOM 0 H21 DG A 8 -1.081 1.169 13.621 1.00 0.00 H new ATOM 0 H22 DG A 8 0.106 1.943 12.567 1.00 0.00 H new TER 250 DG A 8 HETATM 251 NA NA A 101 1.416 -2.191 0.140 1.00 0.00 NA HETATM 252 NA NA A 102 -4.434 1.683 16.652 1.00 0.00 NA HETATM 253 NA NA A 103 0.154 -8.759 10.127 1.00 0.00 NA HETATM 254 NA NA A 104 -1.832 -6.090 4.236 1.00 0.00 NA HETATM 255 NA NA A 105 -7.251 6.904 14.098 1.00 0.00 NA HETATM 256 NA NA A 106 -2.808 6.666 4.880 1.00 0.00 NA HETATM 257 NA NA A 107 -1.648 0.236 11.757 1.00 0.00 NA