USER MOD reduce.3.24.130724 H: found=0, std=0, add=90, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 90 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 180:sc= 0 USER MOD Single : A 8 DC O3' : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 O5' DG A 1 3.950 6.358 -10.164 1.00 0.00 O ATOM 2 C5' DG A 1 3.995 6.849 -8.839 1.00 0.00 C ATOM 3 C4' DG A 1 2.575 7.047 -8.287 1.00 0.00 C ATOM 4 O4' DG A 1 1.959 5.784 -8.069 1.00 0.00 O ATOM 5 C3' DG A 1 2.592 7.759 -6.932 1.00 0.00 C ATOM 6 O3' DG A 1 1.381 8.484 -6.792 1.00 0.00 O ATOM 7 C2' DG A 1 2.734 6.585 -5.968 1.00 0.00 C ATOM 8 C1' DG A 1 1.941 5.487 -6.680 1.00 0.00 C ATOM 9 N9 DG A 1 2.488 4.125 -6.465 1.00 0.00 N ATOM 10 C8 DG A 1 3.792 3.697 -6.540 1.00 0.00 C ATOM 11 N7 DG A 1 3.951 2.417 -6.362 1.00 0.00 N ATOM 12 C5 DG A 1 2.658 1.950 -6.138 1.00 0.00 C ATOM 13 C6 DG A 1 2.188 0.621 -5.874 1.00 0.00 C ATOM 14 O6 DG A 1 2.840 -0.419 -5.798 1.00 0.00 O ATOM 15 N1 DG A 1 0.810 0.570 -5.684 1.00 0.00 N ATOM 16 C2 DG A 1 -0.020 1.671 -5.735 1.00 0.00 C ATOM 17 N2 DG A 1 -1.312 1.459 -5.502 1.00 0.00 N ATOM 18 N3 DG A 1 0.408 2.917 -5.995 1.00 0.00 N ATOM 19 C4 DG A 1 1.757 2.993 -6.186 1.00 0.00 C ATOM 0 H5' DG A 1 4.536 7.795 -8.814 1.00 0.00 H new ATOM 0 H5'' DG A 1 4.543 6.152 -8.206 1.00 0.00 H new ATOM 0 H4' DG A 1 2.032 7.643 -9.021 1.00 0.00 H new ATOM 0 H3' DG A 1 3.379 8.497 -6.774 1.00 0.00 H new ATOM 0 H2' DG A 1 3.777 6.304 -5.819 1.00 0.00 H new ATOM 0 H2'' DG A 1 2.322 6.813 -4.985 1.00 0.00 H new ATOM 0 HO5' DG A 1 4.863 6.239 -10.500 1.00 0.00 H new ATOM 0 H1' DG A 1 0.932 5.477 -6.268 1.00 0.00 H new ATOM 0 H8 DG A 1 4.617 4.367 -6.731 1.00 0.00 H new ATOM 0 H1 DG A 1 0.387 -0.339 -5.495 1.00 0.00 H new ATOM 0 H21 DG A 1 -1.969 2.238 -5.527 1.00 0.00 H new ATOM 0 H22 DG A 1 -1.645 0.517 -5.298 1.00 0.00 H new ATOM 32 P DC A 2 1.045 9.384 -5.491 1.00 0.00 P ATOM 33 OP1 DC A 2 0.176 10.500 -5.925 1.00 0.00 O ATOM 34 OP2 DC A 2 2.310 9.673 -4.777 1.00 0.00 O ATOM 35 O5' DC A 2 0.173 8.361 -4.597 1.00 0.00 O ATOM 36 C5' DC A 2 -1.132 7.977 -4.997 1.00 0.00 C ATOM 37 C4' DC A 2 -1.760 6.956 -4.042 1.00 0.00 C ATOM 38 O4' DC A 2 -1.042 5.732 -4.082 1.00 0.00 O ATOM 39 C3' DC A 2 -1.813 7.426 -2.580 1.00 0.00 C ATOM 40 O3' DC A 2 -3.137 7.227 -2.103 1.00 0.00 O ATOM 41 C2' DC A 2 -0.786 6.511 -1.912 1.00 0.00 C ATOM 42 C1' DC A 2 -0.944 5.246 -2.758 1.00 0.00 C ATOM 43 N1 DC A 2 0.172 4.262 -2.662 1.00 0.00 N ATOM 44 C2 DC A 2 -0.130 2.901 -2.478 1.00 0.00 C ATOM 45 O2 DC A 2 -1.282 2.510 -2.290 1.00 0.00 O ATOM 46 N3 DC A 2 0.881 1.988 -2.541 1.00 0.00 N ATOM 47 C4 DC A 2 2.138 2.373 -2.773 1.00 0.00 C ATOM 48 N4 DC A 2 3.078 1.437 -2.866 1.00 0.00 N ATOM 49 C5 DC A 2 2.483 3.755 -2.947 1.00 0.00 C ATOM 50 C6 DC A 2 1.472 4.657 -2.881 1.00 0.00 C ATOM 0 H5' DC A 2 -1.092 7.554 -6.001 1.00 0.00 H new ATOM 0 H5'' DC A 2 -1.768 8.861 -5.049 1.00 0.00 H new ATOM 0 H4' DC A 2 -2.785 6.828 -4.391 1.00 0.00 H new ATOM 0 H3' DC A 2 -1.586 8.477 -2.400 1.00 0.00 H new ATOM 0 H2' DC A 2 0.224 6.918 -1.960 1.00 0.00 H new ATOM 0 H2'' DC A 2 -1.010 6.336 -0.860 1.00 0.00 H new ATOM 0 H1' DC A 2 -1.808 4.682 -2.406 1.00 0.00 H new ATOM 0 H41 DC A 2 4.047 1.703 -3.043 1.00 0.00 H new ATOM 0 H42 DC A 2 2.830 0.453 -2.761 1.00 0.00 H new ATOM 0 H5 DC A 2 3.503 4.063 -3.123 1.00 0.00 H new ATOM 0 H6 DC A 2 1.692 5.707 -3.003 1.00 0.00 H new ATOM 62 P DG A 3 -3.671 7.835 -0.703 1.00 0.00 P ATOM 63 OP1 DG A 3 -5.150 7.791 -0.725 1.00 0.00 O ATOM 64 OP2 DG A 3 -2.985 9.123 -0.456 1.00 0.00 O ATOM 65 O5' DG A 3 -3.139 6.768 0.379 1.00 0.00 O ATOM 66 C5' DG A 3 -3.726 5.484 0.519 1.00 0.00 C ATOM 67 C4' DG A 3 -2.899 4.600 1.462 1.00 0.00 C ATOM 68 O4' DG A 3 -1.672 4.244 0.831 1.00 0.00 O ATOM 69 C3' DG A 3 -2.554 5.303 2.789 1.00 0.00 C ATOM 70 O3' DG A 3 -2.676 4.433 3.899 1.00 0.00 O ATOM 71 C2' DG A 3 -1.080 5.629 2.596 1.00 0.00 C ATOM 72 C1' DG A 3 -0.644 4.412 1.784 1.00 0.00 C ATOM 73 N9 DG A 3 0.697 4.543 1.162 1.00 0.00 N ATOM 74 C8 DG A 3 1.439 5.675 0.923 1.00 0.00 C ATOM 75 N7 DG A 3 2.651 5.447 0.502 1.00 0.00 N ATOM 76 C5 DG A 3 2.732 4.058 0.462 1.00 0.00 C ATOM 77 C6 DG A 3 3.828 3.206 0.104 1.00 0.00 C ATOM 78 O6 DG A 3 4.959 3.520 -0.263 1.00 0.00 O ATOM 79 N1 DG A 3 3.510 1.854 0.202 1.00 0.00 N ATOM 80 C2 DG A 3 2.275 1.378 0.587 1.00 0.00 C ATOM 81 N2 DG A 3 2.134 0.057 0.609 1.00 0.00 N ATOM 82 N3 DG A 3 1.248 2.165 0.940 1.00 0.00 N ATOM 83 C4 DG A 3 1.535 3.497 0.852 1.00 0.00 C ATOM 0 H5' DG A 3 -3.803 5.007 -0.458 1.00 0.00 H new ATOM 0 H5'' DG A 3 -4.740 5.584 0.905 1.00 0.00 H new ATOM 0 H4' DG A 3 -3.510 3.724 1.681 1.00 0.00 H new ATOM 0 H3' DG A 3 -3.207 6.152 2.991 1.00 0.00 H new ATOM 0 H2' DG A 3 -0.927 6.565 2.059 1.00 0.00 H new ATOM 0 H2'' DG A 3 -0.544 5.713 3.542 1.00 0.00 H new ATOM 0 H1' DG A 3 -0.519 3.539 2.424 1.00 0.00 H new ATOM 0 H8 DG A 3 1.050 6.671 1.072 1.00 0.00 H new ATOM 0 H1 DG A 3 4.236 1.174 -0.025 1.00 0.00 H new ATOM 0 H21 DG A 3 1.243 -0.356 0.885 1.00 0.00 H new ATOM 0 H22 DG A 3 2.916 -0.544 0.349 1.00 0.00 H new ATOM 95 P DA A 4 -4.078 4.200 4.661 1.00 0.00 P ATOM 96 OP1 DA A 4 -5.189 4.251 3.684 1.00 0.00 O ATOM 97 OP2 DA A 4 -4.100 5.082 5.849 1.00 0.00 O ATOM 98 O5' DA A 4 -3.891 2.680 5.157 1.00 0.00 O ATOM 99 C5' DA A 4 -4.092 1.576 4.289 1.00 0.00 C ATOM 100 C4' DA A 4 -3.035 0.487 4.520 1.00 0.00 C ATOM 101 O4' DA A 4 -1.796 0.939 3.995 1.00 0.00 O ATOM 102 C3' DA A 4 -2.823 0.128 5.999 1.00 0.00 C ATOM 103 O3' DA A 4 -2.852 -1.285 6.129 1.00 0.00 O ATOM 104 C2' DA A 4 -1.461 0.760 6.293 1.00 0.00 C ATOM 105 C1' DA A 4 -0.774 0.683 4.933 1.00 0.00 C ATOM 106 N9 DA A 4 0.301 1.691 4.760 1.00 0.00 N ATOM 107 C8 DA A 4 0.235 3.050 4.948 1.00 0.00 C ATOM 108 N7 DA A 4 1.328 3.694 4.642 1.00 0.00 N ATOM 109 C5 DA A 4 2.192 2.682 4.229 1.00 0.00 C ATOM 110 C6 DA A 4 3.526 2.677 3.753 1.00 0.00 C ATOM 111 N6 DA A 4 4.245 3.787 3.574 1.00 0.00 N ATOM 112 N1 DA A 4 4.111 1.505 3.447 1.00 0.00 N ATOM 113 C2 DA A 4 3.400 0.387 3.589 1.00 0.00 C ATOM 114 N3 DA A 4 2.142 0.254 4.004 1.00 0.00 N ATOM 115 C4 DA A 4 1.580 1.456 4.313 1.00 0.00 C ATOM 0 H5' DA A 4 -4.050 1.913 3.253 1.00 0.00 H new ATOM 0 H5'' DA A 4 -5.087 1.160 4.450 1.00 0.00 H new ATOM 0 H4' DA A 4 -3.399 -0.411 4.020 1.00 0.00 H new ATOM 0 H3' DA A 4 -3.577 0.488 6.699 1.00 0.00 H new ATOM 0 H2' DA A 4 -1.556 1.787 6.645 1.00 0.00 H new ATOM 0 H2'' DA A 4 -0.913 0.210 7.058 1.00 0.00 H new ATOM 0 H1' DA A 4 -0.294 -0.289 4.816 1.00 0.00 H new ATOM 0 H8 DA A 4 -0.650 3.546 5.319 1.00 0.00 H new ATOM 0 H61 DA A 4 5.203 3.724 3.228 1.00 0.00 H new ATOM 0 H62 DA A 4 3.837 4.698 3.783 1.00 0.00 H new ATOM 0 H2 DA A 4 3.910 -0.530 3.334 1.00 0.00 H new ATOM 127 P DA A 5 -2.625 -2.051 7.536 1.00 0.00 P ATOM 128 OP1 DA A 5 -3.394 -3.314 7.509 1.00 0.00 O ATOM 129 OP2 DA A 5 -2.825 -1.095 8.649 1.00 0.00 O ATOM 130 O5' DA A 5 -1.054 -2.397 7.446 1.00 0.00 O ATOM 131 C5' DA A 5 -0.561 -3.277 6.450 1.00 0.00 C ATOM 132 C4' DA A 5 0.967 -3.348 6.481 1.00 0.00 C ATOM 133 O4' DA A 5 1.525 -2.080 6.165 1.00 0.00 O ATOM 134 C3' DA A 5 1.541 -3.785 7.839 1.00 0.00 C ATOM 135 O3' DA A 5 2.504 -4.821 7.692 1.00 0.00 O ATOM 136 C2' DA A 5 2.243 -2.519 8.318 1.00 0.00 C ATOM 137 C1' DA A 5 2.665 -1.920 6.981 1.00 0.00 C ATOM 138 N9 DA A 5 3.069 -0.501 7.084 1.00 0.00 N ATOM 139 C8 DA A 5 2.342 0.573 7.540 1.00 0.00 C ATOM 140 N7 DA A 5 2.984 1.709 7.503 1.00 0.00 N ATOM 141 C5 DA A 5 4.228 1.365 6.978 1.00 0.00 C ATOM 142 C6 DA A 5 5.390 2.108 6.658 1.00 0.00 C ATOM 143 N6 DA A 5 5.485 3.429 6.821 1.00 0.00 N ATOM 144 N1 DA A 5 6.465 1.468 6.157 1.00 0.00 N ATOM 145 C2 DA A 5 6.385 0.150 5.971 1.00 0.00 C ATOM 146 N3 DA A 5 5.364 -0.664 6.224 1.00 0.00 N ATOM 147 C4 DA A 5 4.294 0.015 6.731 1.00 0.00 C ATOM 0 H5' DA A 5 -0.892 -2.940 5.468 1.00 0.00 H new ATOM 0 H5'' DA A 5 -0.977 -4.273 6.603 1.00 0.00 H new ATOM 0 H4' DA A 5 1.235 -4.103 5.742 1.00 0.00 H new ATOM 0 H3' DA A 5 0.776 -4.171 8.512 1.00 0.00 H new ATOM 0 H2' DA A 5 1.578 -1.861 8.877 1.00 0.00 H new ATOM 0 H2'' DA A 5 3.094 -2.735 8.964 1.00 0.00 H new ATOM 0 H1' DA A 5 3.550 -2.414 6.579 1.00 0.00 H new ATOM 0 H8 DA A 5 1.327 0.484 7.898 1.00 0.00 H new ATOM 0 H61 DA A 5 6.348 3.913 6.573 1.00 0.00 H new ATOM 0 H62 DA A 5 4.694 3.955 7.194 1.00 0.00 H new ATOM 0 H2 DA A 5 7.267 -0.319 5.560 1.00 0.00 H new ATOM 159 P DA A 6 2.085 -6.382 7.612 1.00 0.00 P ATOM 160 OP1 DA A 6 0.625 -6.486 7.407 1.00 0.00 O ATOM 161 OP2 DA A 6 2.700 -7.052 8.779 1.00 0.00 O ATOM 162 O5' DA A 6 2.845 -6.936 6.288 1.00 0.00 O ATOM 163 C5' DA A 6 2.563 -6.519 4.957 1.00 0.00 C ATOM 164 C4' DA A 6 1.182 -6.972 4.438 1.00 0.00 C ATOM 165 O4' DA A 6 0.310 -5.846 4.364 1.00 0.00 O ATOM 166 C3' DA A 6 1.258 -7.565 3.023 1.00 0.00 C ATOM 167 O3' DA A 6 0.264 -8.572 2.884 1.00 0.00 O ATOM 168 C2' DA A 6 1.000 -6.328 2.170 1.00 0.00 C ATOM 169 C1' DA A 6 -0.036 -5.588 3.014 1.00 0.00 C ATOM 170 N9 DA A 6 -0.054 -4.134 2.718 1.00 0.00 N ATOM 171 C8 DA A 6 0.985 -3.238 2.782 1.00 0.00 C ATOM 172 N7 DA A 6 0.699 -2.048 2.336 1.00 0.00 N ATOM 173 C5 DA A 6 -0.639 -2.144 1.964 1.00 0.00 C ATOM 174 C6 DA A 6 -1.562 -1.228 1.399 1.00 0.00 C ATOM 175 N6 DA A 6 -1.267 0.037 1.088 1.00 0.00 N ATOM 176 N1 DA A 6 -2.817 -1.645 1.144 1.00 0.00 N ATOM 177 C2 DA A 6 -3.142 -2.904 1.435 1.00 0.00 C ATOM 178 N3 DA A 6 -2.377 -3.858 1.963 1.00 0.00 N ATOM 179 C4 DA A 6 -1.112 -3.411 2.209 1.00 0.00 C ATOM 0 H5' DA A 6 3.335 -6.909 4.294 1.00 0.00 H new ATOM 0 H5'' DA A 6 2.620 -5.432 4.908 1.00 0.00 H new ATOM 0 H4' DA A 6 0.820 -7.731 5.131 1.00 0.00 H new ATOM 0 H3' DA A 6 2.190 -8.062 2.755 1.00 0.00 H new ATOM 0 H2' DA A 6 1.904 -5.738 2.019 1.00 0.00 H new ATOM 0 H2'' DA A 6 0.618 -6.583 1.182 1.00 0.00 H new ATOM 0 H1' DA A 6 -1.045 -5.935 2.792 1.00 0.00 H new ATOM 0 H8 DA A 6 1.959 -3.499 3.170 1.00 0.00 H new ATOM 0 H61 DA A 6 -1.981 0.643 0.683 1.00 0.00 H new ATOM 0 H62 DA A 6 -0.328 0.397 1.255 1.00 0.00 H new ATOM 0 H2 DA A 6 -4.160 -3.188 1.214 1.00 0.00 H new ATOM 191 P DG A 7 0.120 -9.493 1.559 1.00 0.00 P ATOM 192 OP1 DG A 7 -0.611 -10.725 1.928 1.00 0.00 O ATOM 193 OP2 DG A 7 1.446 -9.598 0.907 1.00 0.00 O ATOM 194 O5' DG A 7 -0.831 -8.605 0.612 1.00 0.00 O ATOM 195 C5' DG A 7 -2.170 -8.316 0.974 1.00 0.00 C ATOM 196 C4' DG A 7 -2.829 -7.380 -0.045 1.00 0.00 C ATOM 197 O4' DG A 7 -2.143 -6.137 -0.053 1.00 0.00 O ATOM 198 C3' DG A 7 -2.816 -7.945 -1.475 1.00 0.00 C ATOM 199 O3' DG A 7 -4.110 -7.797 -2.045 1.00 0.00 O ATOM 200 C2' DG A 7 -1.746 -7.082 -2.140 1.00 0.00 C ATOM 201 C1' DG A 7 -1.889 -5.758 -1.390 1.00 0.00 C ATOM 202 N9 DG A 7 -0.675 -4.904 -1.455 1.00 0.00 N ATOM 203 C8 DG A 7 0.639 -5.281 -1.308 1.00 0.00 C ATOM 204 N7 DG A 7 1.499 -4.313 -1.454 1.00 0.00 N ATOM 205 C5 DG A 7 0.705 -3.199 -1.713 1.00 0.00 C ATOM 206 C6 DG A 7 1.083 -1.845 -1.990 1.00 0.00 C ATOM 207 O6 DG A 7 2.216 -1.374 -2.078 1.00 0.00 O ATOM 208 N1 DG A 7 -0.013 -1.011 -2.191 1.00 0.00 N ATOM 209 C2 DG A 7 -1.322 -1.443 -2.173 1.00 0.00 C ATOM 210 N2 DG A 7 -2.254 -0.516 -2.382 1.00 0.00 N ATOM 211 N3 DG A 7 -1.687 -2.720 -1.956 1.00 0.00 N ATOM 212 C4 DG A 7 -0.629 -3.550 -1.716 1.00 0.00 C ATOM 0 H5' DG A 7 -2.191 -7.856 1.962 1.00 0.00 H new ATOM 0 H5'' DG A 7 -2.739 -9.243 1.042 1.00 0.00 H new ATOM 0 H4' DG A 7 -3.869 -7.264 0.260 1.00 0.00 H new ATOM 0 H3' DG A 7 -2.593 -9.008 -1.571 1.00 0.00 H new ATOM 0 H2' DG A 7 -0.750 -7.509 -2.026 1.00 0.00 H new ATOM 0 H2'' DG A 7 -1.923 -6.966 -3.209 1.00 0.00 H new ATOM 0 H1' DG A 7 -2.679 -5.153 -1.835 1.00 0.00 H new ATOM 0 H8 DG A 7 0.934 -6.297 -1.089 1.00 0.00 H new ATOM 0 H1 DG A 7 0.163 -0.021 -2.362 1.00 0.00 H new ATOM 0 H21 DG A 7 -3.241 -0.775 -2.380 1.00 0.00 H new ATOM 0 H22 DG A 7 -1.982 0.454 -2.544 1.00 0.00 H new ATOM 224 P DC A 8 -4.487 -8.293 -3.540 1.00 0.00 P ATOM 225 OP1 DC A 8 -5.872 -8.818 -3.524 1.00 0.00 O ATOM 226 OP2 DC A 8 -3.393 -9.135 -4.074 1.00 0.00 O ATOM 227 O5' DC A 8 -4.485 -6.904 -4.358 1.00 0.00 O ATOM 228 C5' DC A 8 -5.471 -5.914 -4.114 1.00 0.00 C ATOM 229 C4' DC A 8 -5.248 -4.679 -4.992 1.00 0.00 C ATOM 230 O4' DC A 8 -4.016 -4.074 -4.633 1.00 0.00 O ATOM 231 C3' DC A 8 -5.193 -5.010 -6.494 1.00 0.00 C ATOM 232 O3' DC A 8 -5.951 -4.081 -7.248 1.00 0.00 O ATOM 233 C2' DC A 8 -3.709 -4.856 -6.814 1.00 0.00 C ATOM 234 C1' DC A 8 -3.313 -3.766 -5.817 1.00 0.00 C ATOM 235 N1 DC A 8 -1.850 -3.689 -5.551 1.00 0.00 N ATOM 236 C2 DC A 8 -1.180 -2.477 -5.761 1.00 0.00 C ATOM 237 O2 DC A 8 -1.770 -1.477 -6.168 1.00 0.00 O ATOM 238 N3 DC A 8 0.158 -2.414 -5.516 1.00 0.00 N ATOM 239 C4 DC A 8 0.828 -3.481 -5.073 1.00 0.00 C ATOM 240 N4 DC A 8 2.129 -3.346 -4.834 1.00 0.00 N ATOM 241 C5 DC A 8 0.172 -4.738 -4.849 1.00 0.00 C ATOM 242 C6 DC A 8 -1.160 -4.792 -5.098 1.00 0.00 C ATOM 0 H5' DC A 8 -5.447 -5.625 -3.063 1.00 0.00 H new ATOM 0 H5'' DC A 8 -6.461 -6.327 -4.309 1.00 0.00 H new ATOM 0 H4' DC A 8 -6.096 -4.014 -4.825 1.00 0.00 H new ATOM 0 H3' DC A 8 -5.599 -5.993 -6.731 1.00 0.00 H new ATOM 0 H2' DC A 8 -3.154 -5.781 -6.657 1.00 0.00 H new ATOM 0 H2'' DC A 8 -3.538 -4.553 -7.847 1.00 0.00 H new ATOM 0 HO3' DC A 8 -5.899 -4.312 -8.199 1.00 0.00 H new ATOM 0 H1' DC A 8 -3.564 -2.787 -6.224 1.00 0.00 H new ATOM 0 H41 DC A 8 2.670 -4.141 -4.495 1.00 0.00 H new ATOM 0 H42 DC A 8 2.586 -2.447 -4.990 1.00 0.00 H new ATOM 0 H5 DC A 8 0.715 -5.603 -4.498 1.00 0.00 H new ATOM 0 H6 DC A 8 -1.691 -5.719 -4.938 1.00 0.00 H new TER 255 DC A 8