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 23:sc= 0.382 USER MOD Single : A 7 DC O3' : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 O5' DG A 1 4.416 -3.414 8.813 1.00 0.00 O ATOM 2 C5' DG A 1 5.459 -2.599 9.314 1.00 0.00 C ATOM 3 C4' DG A 1 5.647 -1.335 8.458 1.00 0.00 C ATOM 4 O4' DG A 1 5.545 -1.686 7.077 1.00 0.00 O ATOM 5 C3' DG A 1 4.612 -0.241 8.727 1.00 0.00 C ATOM 6 O3' DG A 1 5.267 1.004 8.553 1.00 0.00 O ATOM 7 C2' DG A 1 3.552 -0.528 7.671 1.00 0.00 C ATOM 8 C1' DG A 1 4.393 -1.059 6.511 1.00 0.00 C ATOM 9 N9 DG A 1 3.661 -2.021 5.643 1.00 0.00 N ATOM 10 C8 DG A 1 2.765 -3.010 5.989 1.00 0.00 C ATOM 11 N7 DG A 1 2.357 -3.739 4.990 1.00 0.00 N ATOM 12 C5 DG A 1 2.993 -3.173 3.882 1.00 0.00 C ATOM 13 C6 DG A 1 2.928 -3.496 2.482 1.00 0.00 C ATOM 14 O6 DG A 1 2.298 -4.382 1.908 1.00 0.00 O ATOM 15 N1 DG A 1 3.702 -2.665 1.696 1.00 0.00 N ATOM 16 C2 DG A 1 4.431 -1.623 2.178 1.00 0.00 C ATOM 17 N2 DG A 1 5.132 -0.935 1.309 1.00 0.00 N ATOM 18 N3 DG A 1 4.515 -1.289 3.466 1.00 0.00 N ATOM 19 C4 DG A 1 3.770 -2.103 4.273 1.00 0.00 C ATOM 0 H5' DG A 1 6.389 -3.168 9.334 1.00 0.00 H new ATOM 0 H5'' DG A 1 5.237 -2.314 10.342 1.00 0.00 H new ATOM 0 H4' DG A 1 6.627 -0.938 8.722 1.00 0.00 H new ATOM 0 H3' DG A 1 4.168 -0.216 9.722 1.00 0.00 H new ATOM 0 H2' DG A 1 2.822 -1.261 8.015 1.00 0.00 H new ATOM 0 H2'' DG A 1 2.997 0.369 7.396 1.00 0.00 H new ATOM 0 HO5' DG A 1 4.275 -3.218 7.863 1.00 0.00 H new ATOM 0 H1' DG A 1 4.660 -0.224 5.863 1.00 0.00 H new ATOM 0 H8 DG A 1 2.430 -3.167 7.004 1.00 0.00 H new ATOM 0 H1 DG A 1 3.729 -2.844 0.692 1.00 0.00 H new ATOM 0 H21 DG A 1 5.696 -0.144 1.620 1.00 0.00 H new ATOM 0 H22 DG A 1 5.114 -1.191 0.322 1.00 0.00 H new ATOM 32 P DC A 2 4.544 2.412 8.854 1.00 0.00 P ATOM 33 OP1 DC A 2 5.589 3.406 9.180 1.00 0.00 O ATOM 34 OP2 DC A 2 3.430 2.165 9.793 1.00 0.00 O ATOM 35 O5' DC A 2 3.936 2.760 7.407 1.00 0.00 O ATOM 36 C5' DC A 2 4.786 3.102 6.324 1.00 0.00 C ATOM 37 C4' DC A 2 3.983 3.304 5.034 1.00 0.00 C ATOM 38 O4' DC A 2 3.437 2.069 4.584 1.00 0.00 O ATOM 39 C3' DC A 2 2.823 4.298 5.187 1.00 0.00 C ATOM 40 O3' DC A 2 2.979 5.287 4.179 1.00 0.00 O ATOM 41 C2' DC A 2 1.608 3.401 4.965 1.00 0.00 C ATOM 42 C1' DC A 2 2.167 2.335 4.017 1.00 0.00 C ATOM 43 N1 DC A 2 1.422 1.048 3.901 1.00 0.00 N ATOM 44 C2 DC A 2 1.412 0.386 2.667 1.00 0.00 C ATOM 45 O2 DC A 2 1.934 0.869 1.661 1.00 0.00 O ATOM 46 N3 DC A 2 0.829 -0.836 2.553 1.00 0.00 N ATOM 47 C4 DC A 2 0.307 -1.410 3.623 1.00 0.00 C ATOM 48 N4 DC A 2 -0.238 -2.589 3.442 1.00 0.00 N ATOM 49 C5 DC A 2 0.327 -0.806 4.914 1.00 0.00 C ATOM 50 C6 DC A 2 0.877 0.431 5.004 1.00 0.00 C ATOM 0 H5' DC A 2 5.526 2.315 6.176 1.00 0.00 H new ATOM 0 H5'' DC A 2 5.334 4.014 6.562 1.00 0.00 H new ATOM 0 H4' DC A 2 4.693 3.710 4.313 1.00 0.00 H new ATOM 0 H3' DC A 2 2.754 4.833 6.134 1.00 0.00 H new ATOM 0 H2' DC A 2 1.245 2.968 5.897 1.00 0.00 H new ATOM 0 H2'' DC A 2 0.775 3.945 4.521 1.00 0.00 H new ATOM 0 H1' DC A 2 2.132 2.719 2.998 1.00 0.00 H new ATOM 0 H41 DC A 2 -0.658 -3.083 4.229 1.00 0.00 H new ATOM 0 H42 DC A 2 -0.242 -3.012 2.514 1.00 0.00 H new ATOM 0 H5 DC A 2 -0.077 -1.309 5.780 1.00 0.00 H new ATOM 0 H6 DC A 2 0.887 0.940 5.957 1.00 0.00 H new ATOM 62 P DG A 3 1.960 6.525 3.993 1.00 0.00 P ATOM 63 OP1 DG A 3 2.682 7.618 3.309 1.00 0.00 O ATOM 64 OP2 DG A 3 1.271 6.771 5.279 1.00 0.00 O ATOM 65 O5' DG A 3 0.900 5.897 2.960 1.00 0.00 O ATOM 66 C5' DG A 3 1.296 5.524 1.651 1.00 0.00 C ATOM 67 C4' DG A 3 0.171 4.809 0.894 1.00 0.00 C ATOM 68 O4' DG A 3 -0.192 3.611 1.575 1.00 0.00 O ATOM 69 C3' DG A 3 -1.098 5.654 0.728 1.00 0.00 C ATOM 70 O3' DG A 3 -1.592 5.373 -0.575 1.00 0.00 O ATOM 71 C2' DG A 3 -1.974 5.102 1.849 1.00 0.00 C ATOM 72 C1' DG A 3 -1.598 3.626 1.780 1.00 0.00 C ATOM 73 N9 DG A 3 -1.965 2.810 2.962 1.00 0.00 N ATOM 74 C8 DG A 3 -2.097 3.177 4.279 1.00 0.00 C ATOM 75 N7 DG A 3 -2.334 2.180 5.090 1.00 0.00 N ATOM 76 C5 DG A 3 -2.470 1.081 4.231 1.00 0.00 C ATOM 77 C6 DG A 3 -2.817 -0.294 4.479 1.00 0.00 C ATOM 78 O6 DG A 3 -3.013 -0.873 5.543 1.00 0.00 O ATOM 79 N1 DG A 3 -2.953 -1.046 3.324 1.00 0.00 N ATOM 80 C2 DG A 3 -2.781 -0.545 2.067 1.00 0.00 C ATOM 81 N2 DG A 3 -2.871 -1.371 1.053 1.00 0.00 N ATOM 82 N3 DG A 3 -2.440 0.712 1.804 1.00 0.00 N ATOM 83 C4 DG A 3 -2.301 1.480 2.925 1.00 0.00 C ATOM 0 H5' DG A 3 2.167 4.871 1.708 1.00 0.00 H new ATOM 0 H5'' DG A 3 1.599 6.412 1.097 1.00 0.00 H new ATOM 0 H4' DG A 3 0.572 4.606 -0.099 1.00 0.00 H new ATOM 0 H3' DG A 3 -1.006 6.738 0.800 1.00 0.00 H new ATOM 0 H2' DG A 3 -1.741 5.546 2.817 1.00 0.00 H new ATOM 0 H2'' DG A 3 -3.036 5.270 1.669 1.00 0.00 H new ATOM 0 H1' DG A 3 -2.168 3.158 0.977 1.00 0.00 H new ATOM 0 H8 DG A 3 -2.012 4.200 4.615 1.00 0.00 H new ATOM 0 H1 DG A 3 -3.196 -2.032 3.419 1.00 0.00 H new ATOM 0 H21 DG A 3 -2.747 -1.026 0.101 1.00 0.00 H new ATOM 0 H22 DG A 3 -3.065 -2.359 1.216 1.00 0.00 H new ATOM 95 P DA A 4 -2.934 6.016 -1.198 1.00 0.00 P ATOM 96 OP1 DA A 4 -2.620 6.541 -2.543 1.00 0.00 O ATOM 97 OP2 DA A 4 -3.569 6.889 -0.187 1.00 0.00 O ATOM 98 O5' DA A 4 -3.839 4.695 -1.359 1.00 0.00 O ATOM 99 C5' DA A 4 -3.477 3.663 -2.270 1.00 0.00 C ATOM 100 C4' DA A 4 -4.435 2.465 -2.195 1.00 0.00 C ATOM 101 O4' DA A 4 -4.419 1.984 -0.861 1.00 0.00 O ATOM 102 C3' DA A 4 -5.875 2.843 -2.558 1.00 0.00 C ATOM 103 O3' DA A 4 -6.460 1.726 -3.208 1.00 0.00 O ATOM 104 C2' DA A 4 -6.522 2.972 -1.185 1.00 0.00 C ATOM 105 C1' DA A 4 -5.755 1.904 -0.408 1.00 0.00 C ATOM 106 N9 DA A 4 -5.747 2.155 1.042 1.00 0.00 N ATOM 107 C8 DA A 4 -5.262 3.258 1.692 1.00 0.00 C ATOM 108 N7 DA A 4 -5.220 3.141 2.993 1.00 0.00 N ATOM 109 C5 DA A 4 -5.729 1.855 3.209 1.00 0.00 C ATOM 110 C6 DA A 4 -5.909 1.035 4.347 1.00 0.00 C ATOM 111 N6 DA A 4 -5.508 1.340 5.567 1.00 0.00 N ATOM 112 N1 DA A 4 -6.437 -0.186 4.238 1.00 0.00 N ATOM 113 C2 DA A 4 -6.765 -0.612 3.023 1.00 0.00 C ATOM 114 N3 DA A 4 -6.618 0.016 1.862 1.00 0.00 N ATOM 115 C4 DA A 4 -6.081 1.259 2.026 1.00 0.00 C ATOM 0 H5' DA A 4 -2.462 3.329 -2.054 1.00 0.00 H new ATOM 0 H5'' DA A 4 -3.473 4.061 -3.285 1.00 0.00 H new ATOM 0 H4' DA A 4 -4.102 1.713 -2.911 1.00 0.00 H new ATOM 0 H3' DA A 4 -5.970 3.726 -3.190 1.00 0.00 H new ATOM 0 H2' DA A 4 -6.392 3.967 -0.759 1.00 0.00 H new ATOM 0 H2'' DA A 4 -7.594 2.774 -1.212 1.00 0.00 H new ATOM 0 H1' DA A 4 -6.225 0.934 -0.571 1.00 0.00 H new ATOM 0 H8 DA A 4 -4.941 4.149 1.173 1.00 0.00 H new ATOM 0 H61 DA A 4 -5.677 0.692 6.336 1.00 0.00 H new ATOM 0 H62 DA A 4 -5.029 2.224 5.740 1.00 0.00 H new ATOM 0 H2 DA A 4 -7.208 -1.596 2.973 1.00 0.00 H new ATOM 127 P DA A 5 -7.602 1.879 -4.334 1.00 0.00 P ATOM 128 OP1 DA A 5 -8.073 3.280 -4.373 1.00 0.00 O ATOM 129 OP2 DA A 5 -8.561 0.760 -4.203 1.00 0.00 O ATOM 130 O5' DA A 5 -6.632 1.602 -5.590 1.00 0.00 O ATOM 131 C5' DA A 5 -6.216 0.279 -5.884 1.00 0.00 C ATOM 132 C4' DA A 5 -4.828 0.265 -6.537 1.00 0.00 C ATOM 133 O4' DA A 5 -3.877 0.654 -5.551 1.00 0.00 O ATOM 134 C3' DA A 5 -4.433 -1.151 -6.979 1.00 0.00 C ATOM 135 O3' DA A 5 -3.593 -1.051 -8.119 1.00 0.00 O ATOM 136 C2' DA A 5 -3.709 -1.665 -5.733 1.00 0.00 C ATOM 137 C1' DA A 5 -2.959 -0.400 -5.331 1.00 0.00 C ATOM 138 N9 DA A 5 -2.494 -0.332 -3.927 1.00 0.00 N ATOM 139 C8 DA A 5 -2.954 -0.990 -2.809 1.00 0.00 C ATOM 140 N7 DA A 5 -2.419 -0.586 -1.688 1.00 0.00 N ATOM 141 C5 DA A 5 -1.516 0.399 -2.107 1.00 0.00 C ATOM 142 C6 DA A 5 -0.609 1.259 -1.447 1.00 0.00 C ATOM 143 N6 DA A 5 -0.464 1.334 -0.141 1.00 0.00 N ATOM 144 N1 DA A 5 0.175 2.093 -2.137 1.00 0.00 N ATOM 145 C2 DA A 5 0.053 2.110 -3.456 1.00 0.00 C ATOM 146 N3 DA A 5 -0.764 1.384 -4.211 1.00 0.00 N ATOM 147 C4 DA A 5 -1.524 0.531 -3.469 1.00 0.00 C ATOM 0 H5' DA A 5 -6.939 -0.193 -6.550 1.00 0.00 H new ATOM 0 H5'' DA A 5 -6.195 -0.310 -4.967 1.00 0.00 H new ATOM 0 H4' DA A 5 -4.849 0.930 -7.400 1.00 0.00 H new ATOM 0 H3' DA A 5 -5.246 -1.812 -7.280 1.00 0.00 H new ATOM 0 H2' DA A 5 -4.398 -2.006 -4.960 1.00 0.00 H new ATOM 0 H2'' DA A 5 -3.039 -2.496 -5.952 1.00 0.00 H new ATOM 0 H1' DA A 5 -2.042 -0.357 -5.918 1.00 0.00 H new ATOM 0 H8 DA A 5 -3.695 -1.774 -2.855 1.00 0.00 H new ATOM 0 H61 DA A 5 0.214 1.982 0.260 1.00 0.00 H new ATOM 0 H62 DA A 5 -1.030 0.744 0.470 1.00 0.00 H new ATOM 0 H2 DA A 5 0.697 2.799 -3.982 1.00 0.00 H new ATOM 159 P DG A 6 -3.005 -2.350 -8.878 1.00 0.00 P ATOM 160 OP1 DG A 6 -2.661 -1.965 -10.262 1.00 0.00 O ATOM 161 OP2 DG A 6 -3.915 -3.487 -8.621 1.00 0.00 O ATOM 162 O5' DG A 6 -1.641 -2.594 -8.061 1.00 0.00 O ATOM 163 C5' DG A 6 -0.574 -1.663 -8.134 1.00 0.00 C ATOM 164 C4' DG A 6 0.528 -1.993 -7.121 1.00 0.00 C ATOM 165 O4' DG A 6 0.034 -1.848 -5.791 1.00 0.00 O ATOM 166 C3' DG A 6 1.068 -3.426 -7.267 1.00 0.00 C ATOM 167 O3' DG A 6 2.481 -3.382 -7.214 1.00 0.00 O ATOM 168 C2' DG A 6 0.510 -4.104 -6.021 1.00 0.00 C ATOM 169 C1' DG A 6 0.545 -2.932 -5.047 1.00 0.00 C ATOM 170 N9 DG A 6 -0.177 -3.159 -3.774 1.00 0.00 N ATOM 171 C8 DG A 6 -1.147 -4.081 -3.456 1.00 0.00 C ATOM 172 N7 DG A 6 -1.382 -4.189 -2.178 1.00 0.00 N ATOM 173 C5 DG A 6 -0.525 -3.255 -1.593 1.00 0.00 C ATOM 174 C6 DG A 6 -0.294 -2.903 -0.217 1.00 0.00 C ATOM 175 O6 DG A 6 -0.808 -3.354 0.808 1.00 0.00 O ATOM 176 N1 DG A 6 0.650 -1.904 -0.067 1.00 0.00 N ATOM 177 C2 DG A 6 1.339 -1.342 -1.096 1.00 0.00 C ATOM 178 N2 DG A 6 2.176 -0.377 -0.797 1.00 0.00 N ATOM 179 N3 DG A 6 1.175 -1.662 -2.378 1.00 0.00 N ATOM 180 C4 DG A 6 0.212 -2.616 -2.568 1.00 0.00 C ATOM 0 H5' DG A 6 -0.953 -0.658 -7.947 1.00 0.00 H new ATOM 0 H5'' DG A 6 -0.157 -1.664 -9.141 1.00 0.00 H new ATOM 0 H4' DG A 6 1.340 -1.294 -7.322 1.00 0.00 H new ATOM 0 H3' DG A 6 0.793 -3.931 -8.193 1.00 0.00 H new ATOM 0 H2' DG A 6 -0.498 -4.491 -6.172 1.00 0.00 H new ATOM 0 H2'' DG A 6 1.126 -4.940 -5.690 1.00 0.00 H new ATOM 0 H1' DG A 6 1.559 -2.753 -4.690 1.00 0.00 H new ATOM 0 H8 DG A 6 -1.669 -4.665 -4.200 1.00 0.00 H new ATOM 0 H1 DG A 6 0.842 -1.567 0.876 1.00 0.00 H new ATOM 0 H21 DG A 6 2.716 0.076 -1.534 1.00 0.00 H new ATOM 0 H22 DG A 6 2.287 -0.080 0.173 1.00 0.00 H new ATOM 192 P DC A 7 3.401 -4.574 -7.785 1.00 0.00 P ATOM 193 OP1 DC A 7 3.559 -4.405 -9.242 1.00 0.00 O ATOM 194 OP2 DC A 7 2.934 -5.853 -7.211 1.00 0.00 O ATOM 195 O5' DC A 7 4.775 -4.185 -7.057 1.00 0.00 O ATOM 196 C5' DC A 7 5.495 -3.012 -7.405 1.00 0.00 C ATOM 197 C4' DC A 7 6.252 -2.493 -6.178 1.00 0.00 C ATOM 198 O4' DC A 7 5.307 -2.084 -5.204 1.00 0.00 O ATOM 199 C3' DC A 7 7.157 -3.544 -5.525 1.00 0.00 C ATOM 200 O3' DC A 7 8.515 -3.423 -5.921 1.00 0.00 O ATOM 201 C2' DC A 7 7.003 -3.301 -4.036 1.00 0.00 C ATOM 202 C1' DC A 7 5.755 -2.421 -3.907 1.00 0.00 C ATOM 203 N1 DC A 7 4.673 -3.109 -3.147 1.00 0.00 N ATOM 204 C2 DC A 7 4.560 -2.842 -1.778 1.00 0.00 C ATOM 205 O2 DC A 7 5.243 -1.974 -1.234 1.00 0.00 O ATOM 206 N3 DC A 7 3.700 -3.556 -1.010 1.00 0.00 N ATOM 207 C4 DC A 7 2.937 -4.472 -1.580 1.00 0.00 C ATOM 208 N4 DC A 7 2.113 -5.110 -0.787 1.00 0.00 N ATOM 209 C5 DC A 7 2.983 -4.761 -2.975 1.00 0.00 C ATOM 210 C6 DC A 7 3.867 -4.062 -3.731 1.00 0.00 C ATOM 0 H5' DC A 7 4.810 -2.248 -7.773 1.00 0.00 H new ATOM 0 H5'' DC A 7 6.195 -3.228 -8.212 1.00 0.00 H new ATOM 0 H4' DC A 7 6.885 -1.676 -6.525 1.00 0.00 H new ATOM 0 H3' DC A 7 6.871 -4.552 -5.825 1.00 0.00 H new ATOM 0 H2' DC A 7 6.883 -4.239 -3.493 1.00 0.00 H new ATOM 0 H2'' DC A 7 7.881 -2.804 -3.624 1.00 0.00 H new ATOM 0 HO3' DC A 7 9.048 -4.114 -5.476 1.00 0.00 H new ATOM 0 H1' DC A 7 6.013 -1.520 -3.351 1.00 0.00 H new ATOM 0 H41 DC A 7 1.496 -5.830 -1.164 1.00 0.00 H new ATOM 0 H42 DC A 7 2.088 -4.887 0.208 1.00 0.00 H new ATOM 0 H5 DC A 7 2.338 -5.508 -3.414 1.00 0.00 H new ATOM 0 H6 DC A 7 3.939 -4.253 -4.792 1.00 0.00 H new TER 223 DC A 7