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 -36:sc= 0.0389 USER MOD Single : A 7 DC O3' : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 O5' DG A 1 4.314 -0.233 10.607 1.00 0.00 O ATOM 2 C5' DG A 1 4.082 1.070 10.111 1.00 0.00 C ATOM 3 C4' DG A 1 5.021 1.315 8.920 1.00 0.00 C ATOM 4 O4' DG A 1 4.733 0.334 7.923 1.00 0.00 O ATOM 5 C3' DG A 1 4.770 2.676 8.274 1.00 0.00 C ATOM 6 O3' DG A 1 5.975 3.089 7.655 1.00 0.00 O ATOM 7 C2' DG A 1 3.646 2.360 7.289 1.00 0.00 C ATOM 8 C1' DG A 1 3.981 0.928 6.864 1.00 0.00 C ATOM 9 N9 DG A 1 2.795 0.086 6.538 1.00 0.00 N ATOM 10 C8 DG A 1 1.559 0.005 7.146 1.00 0.00 C ATOM 11 N7 DG A 1 0.777 -0.914 6.656 1.00 0.00 N ATOM 12 C5 DG A 1 1.517 -1.458 5.605 1.00 0.00 C ATOM 13 C6 DG A 1 1.194 -2.478 4.642 1.00 0.00 C ATOM 14 O6 DG A 1 0.179 -3.166 4.536 1.00 0.00 O ATOM 15 N1 DG A 1 2.193 -2.683 3.712 1.00 0.00 N ATOM 16 C2 DG A 1 3.360 -1.982 3.678 1.00 0.00 C ATOM 17 N2 DG A 1 4.201 -2.268 2.714 1.00 0.00 N ATOM 18 N3 DG A 1 3.700 -1.040 4.559 1.00 0.00 N ATOM 19 C4 DG A 1 2.737 -0.822 5.503 1.00 0.00 C ATOM 0 H5' DG A 1 4.260 1.809 10.892 1.00 0.00 H new ATOM 0 H5'' DG A 1 3.042 1.178 9.802 1.00 0.00 H new ATOM 0 H4' DG A 1 6.048 1.268 9.283 1.00 0.00 H new ATOM 0 H3' DG A 1 4.488 3.491 8.940 1.00 0.00 H new ATOM 0 H2' DG A 1 2.664 2.426 7.757 1.00 0.00 H new ATOM 0 H2'' DG A 1 3.642 3.046 6.442 1.00 0.00 H new ATOM 0 HO5' DG A 1 4.507 -0.838 9.860 1.00 0.00 H new ATOM 0 H1' DG A 1 4.548 0.981 5.934 1.00 0.00 H new ATOM 0 H8 DG A 1 1.265 0.650 7.961 1.00 0.00 H new ATOM 0 H1 DG A 1 2.048 -3.405 3.006 1.00 0.00 H new ATOM 0 H21 DG A 1 5.088 -1.770 2.647 1.00 0.00 H new ATOM 0 H22 DG A 1 3.968 -2.989 2.031 1.00 0.00 H new ATOM 32 P DC A 2 6.171 4.571 7.059 1.00 0.00 P ATOM 33 OP1 DC A 2 7.621 4.860 7.012 1.00 0.00 O ATOM 34 OP2 DC A 2 5.251 5.479 7.781 1.00 0.00 O ATOM 35 O5' DC A 2 5.636 4.380 5.556 1.00 0.00 O ATOM 36 C5' DC A 2 6.385 3.644 4.603 1.00 0.00 C ATOM 37 C4' DC A 2 5.565 3.413 3.333 1.00 0.00 C ATOM 38 O4' DC A 2 4.489 2.510 3.570 1.00 0.00 O ATOM 39 C3' DC A 2 4.976 4.689 2.710 1.00 0.00 C ATOM 40 O3' DC A 2 5.515 4.828 1.402 1.00 0.00 O ATOM 41 C2' DC A 2 3.498 4.330 2.672 1.00 0.00 C ATOM 42 C1' DC A 2 3.480 2.799 2.619 1.00 0.00 C ATOM 43 N1 DC A 2 2.231 2.092 3.017 1.00 0.00 N ATOM 44 C2 DC A 2 1.859 0.935 2.321 1.00 0.00 C ATOM 45 O2 DC A 2 2.512 0.508 1.370 1.00 0.00 O ATOM 46 N3 DC A 2 0.747 0.247 2.693 1.00 0.00 N ATOM 47 C4 DC A 2 0.032 0.669 3.722 1.00 0.00 C ATOM 48 N4 DC A 2 -1.006 -0.056 4.058 1.00 0.00 N ATOM 49 C5 DC A 2 0.360 1.838 4.465 1.00 0.00 C ATOM 50 C6 DC A 2 1.426 2.553 4.030 1.00 0.00 C ATOM 0 H5' DC A 2 6.683 2.686 5.029 1.00 0.00 H new ATOM 0 H5'' DC A 2 7.300 4.183 4.358 1.00 0.00 H new ATOM 0 H4' DC A 2 6.284 2.998 2.627 1.00 0.00 H new ATOM 0 H3' DC A 2 5.178 5.625 3.232 1.00 0.00 H new ATOM 0 H2' DC A 2 2.975 4.703 3.553 1.00 0.00 H new ATOM 0 H2'' DC A 2 3.006 4.764 1.802 1.00 0.00 H new ATOM 0 H1' DC A 2 3.601 2.460 1.590 1.00 0.00 H new ATOM 0 H41 DC A 2 -1.591 0.225 4.845 1.00 0.00 H new ATOM 0 H42 DC A 2 -1.229 -0.902 3.533 1.00 0.00 H new ATOM 0 H5 DC A 2 -0.211 2.140 5.331 1.00 0.00 H new ATOM 0 H6 DC A 2 1.647 3.505 4.489 1.00 0.00 H new ATOM 62 P DG A 3 5.073 6.005 0.381 1.00 0.00 P ATOM 63 OP1 DG A 3 6.143 6.160 -0.627 1.00 0.00 O ATOM 64 OP2 DG A 3 4.624 7.171 1.173 1.00 0.00 O ATOM 65 O5' DG A 3 3.787 5.367 -0.353 1.00 0.00 O ATOM 66 C5' DG A 3 3.905 4.196 -1.146 1.00 0.00 C ATOM 67 C4' DG A 3 2.550 3.710 -1.685 1.00 0.00 C ATOM 68 O4' DG A 3 1.677 3.408 -0.602 1.00 0.00 O ATOM 69 C3' DG A 3 1.838 4.718 -2.594 1.00 0.00 C ATOM 70 O3' DG A 3 1.258 3.968 -3.653 1.00 0.00 O ATOM 71 C2' DG A 3 0.823 5.332 -1.635 1.00 0.00 C ATOM 72 C1' DG A 3 0.459 4.120 -0.781 1.00 0.00 C ATOM 73 N9 DG A 3 -0.103 4.437 0.553 1.00 0.00 N ATOM 74 C8 DG A 3 0.159 5.493 1.382 1.00 0.00 C ATOM 75 N7 DG A 3 -0.233 5.338 2.623 1.00 0.00 N ATOM 76 C5 DG A 3 -1.039 4.190 2.532 1.00 0.00 C ATOM 77 C6 DG A 3 -1.959 3.584 3.460 1.00 0.00 C ATOM 78 O6 DG A 3 -2.232 3.897 4.615 1.00 0.00 O ATOM 79 N1 DG A 3 -2.627 2.483 2.944 1.00 0.00 N ATOM 80 C2 DG A 3 -2.428 1.989 1.687 1.00 0.00 C ATOM 81 N2 DG A 3 -3.050 0.886 1.337 1.00 0.00 N ATOM 82 N3 DG A 3 -1.597 2.527 0.802 1.00 0.00 N ATOM 83 C4 DG A 3 -0.952 3.636 1.272 1.00 0.00 C ATOM 0 H5' DG A 3 4.361 3.404 -0.552 1.00 0.00 H new ATOM 0 H5'' DG A 3 4.575 4.394 -1.983 1.00 0.00 H new ATOM 0 H4' DG A 3 2.777 2.829 -2.285 1.00 0.00 H new ATOM 0 H3' DG A 3 2.441 5.493 -3.066 1.00 0.00 H new ATOM 0 H2' DG A 3 1.252 6.140 -1.042 1.00 0.00 H new ATOM 0 H2'' DG A 3 -0.041 5.743 -2.157 1.00 0.00 H new ATOM 0 H1' DG A 3 -0.326 3.564 -1.293 1.00 0.00 H new ATOM 0 H8 DG A 3 0.653 6.390 1.039 1.00 0.00 H new ATOM 0 H1 DG A 3 -3.309 2.014 3.540 1.00 0.00 H new ATOM 0 H21 DG A 3 -2.916 0.499 0.403 1.00 0.00 H new ATOM 0 H22 DG A 3 -3.667 0.416 2.000 1.00 0.00 H new ATOM 95 P DA A 4 0.294 4.607 -4.776 1.00 0.00 P ATOM 96 OP1 DA A 4 0.559 3.924 -6.060 1.00 0.00 O ATOM 97 OP2 DA A 4 0.366 6.083 -4.690 1.00 0.00 O ATOM 98 O5' DA A 4 -1.142 4.131 -4.227 1.00 0.00 O ATOM 99 C5' DA A 4 -1.500 2.754 -4.227 1.00 0.00 C ATOM 100 C4' DA A 4 -2.951 2.532 -3.782 1.00 0.00 C ATOM 101 O4' DA A 4 -3.092 2.857 -2.410 1.00 0.00 O ATOM 102 C3' DA A 4 -3.929 3.387 -4.597 1.00 0.00 C ATOM 103 O3' DA A 4 -5.091 2.593 -4.781 1.00 0.00 O ATOM 104 C2' DA A 4 -4.248 4.499 -3.604 1.00 0.00 C ATOM 105 C1' DA A 4 -4.210 3.709 -2.297 1.00 0.00 C ATOM 106 N9 DA A 4 -4.042 4.549 -1.101 1.00 0.00 N ATOM 107 C8 DA A 4 -3.031 5.427 -0.815 1.00 0.00 C ATOM 108 N7 DA A 4 -3.079 5.923 0.394 1.00 0.00 N ATOM 109 C5 DA A 4 -4.230 5.336 0.933 1.00 0.00 C ATOM 110 C6 DA A 4 -4.875 5.376 2.192 1.00 0.00 C ATOM 111 N6 DA A 4 -4.417 6.023 3.247 1.00 0.00 N ATOM 112 N1 DA A 4 -6.023 4.717 2.400 1.00 0.00 N ATOM 113 C2 DA A 4 -6.511 4.007 1.387 1.00 0.00 C ATOM 114 N3 DA A 4 -5.998 3.828 0.178 1.00 0.00 N ATOM 115 C4 DA A 4 -4.839 4.523 0.015 1.00 0.00 C ATOM 0 H5' DA A 4 -0.831 2.206 -3.564 1.00 0.00 H new ATOM 0 H5'' DA A 4 -1.362 2.345 -5.228 1.00 0.00 H new ATOM 0 H4' DA A 4 -3.187 1.481 -3.948 1.00 0.00 H new ATOM 0 H3' DA A 4 -3.571 3.743 -5.563 1.00 0.00 H new ATOM 0 H2' DA A 4 -3.511 5.302 -3.627 1.00 0.00 H new ATOM 0 H2'' DA A 4 -5.221 4.954 -3.787 1.00 0.00 H new ATOM 0 H1' DA A 4 -5.159 3.189 -2.165 1.00 0.00 H new ATOM 0 H8 DA A 4 -2.261 5.687 -1.526 1.00 0.00 H new ATOM 0 H61 DA A 4 -4.940 6.005 4.123 1.00 0.00 H new ATOM 0 H62 DA A 4 -3.540 6.541 3.187 1.00 0.00 H new ATOM 0 H2 DA A 4 -7.451 3.510 1.574 1.00 0.00 H new ATOM 127 P DA A 5 -6.041 2.705 -6.076 1.00 0.00 P ATOM 128 OP1 DA A 5 -5.610 3.838 -6.923 1.00 0.00 O ATOM 129 OP2 DA A 5 -7.452 2.544 -5.667 1.00 0.00 O ATOM 130 O5' DA A 5 -5.486 1.315 -6.678 1.00 0.00 O ATOM 131 C5' DA A 5 -5.979 0.080 -6.181 1.00 0.00 C ATOM 132 C4' DA A 5 -4.917 -1.024 -6.257 1.00 0.00 C ATOM 133 O4' DA A 5 -3.915 -0.669 -5.312 1.00 0.00 O ATOM 134 C3' DA A 5 -5.445 -2.400 -5.808 1.00 0.00 C ATOM 135 O3' DA A 5 -4.918 -3.376 -6.697 1.00 0.00 O ATOM 136 C2' DA A 5 -4.904 -2.511 -4.375 1.00 0.00 C ATOM 137 C1' DA A 5 -3.572 -1.793 -4.536 1.00 0.00 C ATOM 138 N9 DA A 5 -2.916 -1.295 -3.305 1.00 0.00 N ATOM 139 C8 DA A 5 -3.459 -0.955 -2.087 1.00 0.00 C ATOM 140 N7 DA A 5 -2.633 -0.335 -1.283 1.00 0.00 N ATOM 141 C5 DA A 5 -1.445 -0.292 -2.024 1.00 0.00 C ATOM 142 C6 DA A 5 -0.154 0.246 -1.812 1.00 0.00 C ATOM 143 N6 DA A 5 0.198 0.951 -0.756 1.00 0.00 N ATOM 144 N1 DA A 5 0.819 0.084 -2.712 1.00 0.00 N ATOM 145 C2 DA A 5 0.528 -0.572 -3.826 1.00 0.00 C ATOM 146 N3 DA A 5 -0.639 -1.096 -4.186 1.00 0.00 N ATOM 147 C4 DA A 5 -1.594 -0.921 -3.230 1.00 0.00 C ATOM 0 H5' DA A 5 -6.857 -0.219 -6.754 1.00 0.00 H new ATOM 0 H5'' DA A 5 -6.301 0.206 -5.147 1.00 0.00 H new ATOM 0 H4' DA A 5 -4.577 -1.102 -7.290 1.00 0.00 H new ATOM 0 H3' DA A 5 -6.526 -2.536 -5.825 1.00 0.00 H new ATOM 0 H2' DA A 5 -5.553 -2.026 -3.646 1.00 0.00 H new ATOM 0 H2'' DA A 5 -4.783 -3.546 -4.055 1.00 0.00 H new ATOM 0 H1' DA A 5 -2.851 -2.500 -4.948 1.00 0.00 H new ATOM 0 H8 DA A 5 -4.480 -1.181 -1.817 1.00 0.00 H new ATOM 0 H61 DA A 5 1.151 1.306 -0.674 1.00 0.00 H new ATOM 0 H62 DA A 5 -0.482 1.142 -0.020 1.00 0.00 H new ATOM 0 H2 DA A 5 1.339 -0.696 -4.528 1.00 0.00 H new ATOM 159 P DG A 6 -5.169 -4.963 -6.520 1.00 0.00 P ATOM 160 OP1 DG A 6 -5.087 -5.600 -7.851 1.00 0.00 O ATOM 161 OP2 DG A 6 -6.365 -5.158 -5.670 1.00 0.00 O ATOM 162 O5' DG A 6 -3.860 -5.375 -5.678 1.00 0.00 O ATOM 163 C5' DG A 6 -2.566 -5.208 -6.234 1.00 0.00 C ATOM 164 C4' DG A 6 -1.473 -5.312 -5.169 1.00 0.00 C ATOM 165 O4' DG A 6 -1.724 -4.419 -4.097 1.00 0.00 O ATOM 166 C3' DG A 6 -1.291 -6.715 -4.580 1.00 0.00 C ATOM 167 O3' DG A 6 -0.179 -7.322 -5.226 1.00 0.00 O ATOM 168 C2' DG A 6 -1.076 -6.448 -3.084 1.00 0.00 C ATOM 169 C1' DG A 6 -1.050 -4.927 -2.973 1.00 0.00 C ATOM 170 N9 DG A 6 -1.624 -4.388 -1.717 1.00 0.00 N ATOM 171 C8 DG A 6 -2.799 -4.648 -1.032 1.00 0.00 C ATOM 172 N7 DG A 6 -2.949 -3.969 0.069 1.00 0.00 N ATOM 173 C5 DG A 6 -1.764 -3.246 0.182 1.00 0.00 C ATOM 174 C6 DG A 6 -1.309 -2.338 1.199 1.00 0.00 C ATOM 175 O6 DG A 6 -1.880 -1.953 2.218 1.00 0.00 O ATOM 176 N1 DG A 6 -0.029 -1.871 0.971 1.00 0.00 N ATOM 177 C2 DG A 6 0.743 -2.246 -0.082 1.00 0.00 C ATOM 178 N2 DG A 6 1.939 -1.714 -0.165 1.00 0.00 N ATOM 179 N3 DG A 6 0.345 -3.072 -1.052 1.00 0.00 N ATOM 180 C4 DG A 6 -0.929 -3.539 -0.874 1.00 0.00 C ATOM 0 H5' DG A 6 -2.504 -4.237 -6.725 1.00 0.00 H new ATOM 0 H5'' DG A 6 -2.399 -5.964 -7.001 1.00 0.00 H new ATOM 0 H4' DG A 6 -0.555 -5.054 -5.697 1.00 0.00 H new ATOM 0 H3' DG A 6 -2.125 -7.403 -4.721 1.00 0.00 H new ATOM 0 H2' DG A 6 -1.878 -6.877 -2.484 1.00 0.00 H new ATOM 0 H2'' DG A 6 -0.144 -6.889 -2.731 1.00 0.00 H new ATOM 0 H1' DG A 6 -0.009 -4.606 -2.943 1.00 0.00 H new ATOM 0 H8 DG A 6 -3.533 -5.358 -1.383 1.00 0.00 H new ATOM 0 H1 DG A 6 0.361 -1.202 1.635 1.00 0.00 H new ATOM 0 H21 DG A 6 2.556 -1.964 -0.938 1.00 0.00 H new ATOM 0 H22 DG A 6 2.252 -1.050 0.543 1.00 0.00 H new ATOM 192 P DC A 7 0.375 -8.789 -4.837 1.00 0.00 P ATOM 193 OP1 DC A 7 1.022 -9.385 -6.024 1.00 0.00 O ATOM 194 OP2 DC A 7 -0.674 -9.526 -4.102 1.00 0.00 O ATOM 195 O5' DC A 7 1.531 -8.395 -3.792 1.00 0.00 O ATOM 196 C5' DC A 7 2.668 -7.661 -4.214 1.00 0.00 C ATOM 197 C4' DC A 7 3.519 -7.238 -3.014 1.00 0.00 C ATOM 198 O4' DC A 7 2.854 -6.253 -2.248 1.00 0.00 O ATOM 199 C3' DC A 7 3.838 -8.392 -2.058 1.00 0.00 C ATOM 200 O3' DC A 7 5.065 -9.028 -2.374 1.00 0.00 O ATOM 201 C2' DC A 7 3.906 -7.724 -0.693 1.00 0.00 C ATOM 202 C1' DC A 7 3.367 -6.296 -0.933 1.00 0.00 C ATOM 203 N1 DC A 7 2.269 -5.995 0.032 1.00 0.00 N ATOM 204 C2 DC A 7 2.437 -4.997 0.994 1.00 0.00 C ATOM 205 O2 DC A 7 3.481 -4.353 1.075 1.00 0.00 O ATOM 206 N3 DC A 7 1.445 -4.744 1.885 1.00 0.00 N ATOM 207 C4 DC A 7 0.321 -5.441 1.822 1.00 0.00 C ATOM 208 N4 DC A 7 -0.603 -5.124 2.693 1.00 0.00 N ATOM 209 C5 DC A 7 0.116 -6.499 0.882 1.00 0.00 C ATOM 210 C6 DC A 7 1.123 -6.763 0.011 1.00 0.00 C ATOM 0 H5' DC A 7 2.351 -6.778 -4.770 1.00 0.00 H new ATOM 0 H5'' DC A 7 3.266 -8.268 -4.894 1.00 0.00 H new ATOM 0 H4' DC A 7 4.446 -6.861 -3.446 1.00 0.00 H new ATOM 0 H3' DC A 7 3.091 -9.184 -2.112 1.00 0.00 H new ATOM 0 H2' DC A 7 3.302 -8.258 0.041 1.00 0.00 H new ATOM 0 H2'' DC A 7 4.927 -7.704 -0.311 1.00 0.00 H new ATOM 0 HO3' DC A 7 5.229 -9.756 -1.739 1.00 0.00 H new ATOM 0 H1' DC A 7 4.162 -5.563 -0.796 1.00 0.00 H new ATOM 0 H41 DC A 7 -1.492 -5.623 2.697 1.00 0.00 H new ATOM 0 H42 DC A 7 -0.434 -4.378 3.367 1.00 0.00 H new ATOM 0 H5 DC A 7 -0.803 -7.065 0.866 1.00 0.00 H new ATOM 0 H6 DC A 7 1.027 -7.573 -0.697 1.00 0.00 H new TER 223 DC A 7