USER MOD reduce.3.24.130724 H: found=0, std=0, add=91, rem=0, adj=2 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 NoAdj-H: A 8 DG H21 : A 8 DG N2 : A 107 NANA :(H bumps) USER MOD Single : A 1 DC O5' : rot -33:sc= 0.0358 USER MOD Single : A 3 DT C7 :methyl 150:sc= 0 (180deg=0) 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 1.829 -6.693 17.986 1.00 0.00 O ATOM 2 C5' DC A 1 1.556 -7.420 16.797 1.00 0.00 C ATOM 3 C4' DC A 1 0.210 -7.015 16.167 1.00 0.00 C ATOM 4 O4' DC A 1 0.134 -5.596 16.059 1.00 0.00 O ATOM 5 C3' DC A 1 0.060 -7.599 14.754 1.00 0.00 C ATOM 6 O3' DC A 1 -1.305 -7.860 14.476 1.00 0.00 O ATOM 7 C2' DC A 1 0.640 -6.470 13.913 1.00 0.00 C ATOM 8 C1' DC A 1 0.304 -5.207 14.707 1.00 0.00 C ATOM 9 N1 DC A 1 1.385 -4.201 14.523 1.00 0.00 N ATOM 10 C2 DC A 1 1.338 -3.378 13.393 1.00 0.00 C ATOM 11 O2 DC A 1 0.333 -3.301 12.690 1.00 0.00 O ATOM 12 N3 DC A 1 2.427 -2.661 13.026 1.00 0.00 N ATOM 13 C4 DC A 1 3.503 -2.678 13.793 1.00 0.00 C ATOM 14 N4 DC A 1 4.537 -2.025 13.320 1.00 0.00 N ATOM 15 C5 DC A 1 3.557 -3.404 15.026 1.00 0.00 C ATOM 16 C6 DC A 1 2.491 -4.180 15.340 1.00 0.00 C ATOM 0 H5' DC A 1 1.545 -8.487 17.019 1.00 0.00 H new ATOM 0 H5'' DC A 1 2.358 -7.252 16.078 1.00 0.00 H new ATOM 0 H4' DC A 1 -0.582 -7.401 16.809 1.00 0.00 H new ATOM 0 H3' DC A 1 0.554 -8.555 14.579 1.00 0.00 H new ATOM 0 H2' DC A 1 1.716 -6.583 13.780 1.00 0.00 H new ATOM 0 H2'' DC A 1 0.197 -6.445 12.918 1.00 0.00 H new ATOM 0 HO5' DC A 1 1.455 -5.790 17.911 1.00 0.00 H new ATOM 0 H1' DC A 1 -0.615 -4.735 14.361 1.00 0.00 H new ATOM 0 H41 DC A 1 5.406 -1.991 13.853 1.00 0.00 H new ATOM 0 H42 DC A 1 4.472 -1.551 12.419 1.00 0.00 H new ATOM 0 H5 DC A 1 4.414 -3.336 15.680 1.00 0.00 H new ATOM 0 H6 DC A 1 2.510 -4.784 16.235 1.00 0.00 H new ATOM 29 P DC A 2 -1.812 -8.584 13.121 1.00 0.00 P ATOM 30 OP1 DC A 2 -2.622 -9.766 13.471 1.00 0.00 O ATOM 31 OP2 DC A 2 -0.691 -8.722 12.154 1.00 0.00 O ATOM 32 O5' DC A 2 -2.780 -7.452 12.527 1.00 0.00 O ATOM 33 C5' DC A 2 -3.513 -7.646 11.326 1.00 0.00 C ATOM 34 C4' DC A 2 -3.541 -6.342 10.513 1.00 0.00 C ATOM 35 O4' DC A 2 -4.214 -5.310 11.231 1.00 0.00 O ATOM 36 C3' DC A 2 -2.112 -5.860 10.230 1.00 0.00 C ATOM 37 O3' DC A 2 -1.967 -5.421 8.894 1.00 0.00 O ATOM 38 C2' DC A 2 -1.947 -4.687 11.164 1.00 0.00 C ATOM 39 C1' DC A 2 -3.365 -4.177 11.374 1.00 0.00 C ATOM 40 N1 DC A 2 -3.494 -3.536 12.716 1.00 0.00 N ATOM 41 C2 DC A 2 -3.178 -2.179 12.866 1.00 0.00 C ATOM 42 O2 DC A 2 -2.733 -1.487 11.944 1.00 0.00 O ATOM 43 N3 DC A 2 -3.369 -1.549 14.052 1.00 0.00 N ATOM 44 C4 DC A 2 -3.811 -2.248 15.087 1.00 0.00 C ATOM 45 N4 DC A 2 -4.003 -1.589 16.205 1.00 0.00 N ATOM 46 C5 DC A 2 -4.073 -3.650 15.015 1.00 0.00 C ATOM 47 C6 DC A 2 -3.891 -4.262 13.816 1.00 0.00 C ATOM 0 H5' DC A 2 -4.530 -7.962 11.558 1.00 0.00 H new ATOM 0 H5'' DC A 2 -3.058 -8.442 10.737 1.00 0.00 H new ATOM 0 H4' DC A 2 -4.066 -6.550 9.581 1.00 0.00 H new ATOM 0 H3' DC A 2 -1.377 -6.651 10.375 1.00 0.00 H new ATOM 0 H2' DC A 2 -1.488 -4.989 12.106 1.00 0.00 H new ATOM 0 H2'' DC A 2 -1.307 -3.919 10.730 1.00 0.00 H new ATOM 0 H1' DC A 2 -3.638 -3.408 10.651 1.00 0.00 H new ATOM 0 H41 DC A 2 -4.343 -2.078 17.033 1.00 0.00 H new ATOM 0 H42 DC A 2 -3.813 -0.588 16.246 1.00 0.00 H new ATOM 0 H5 DC A 2 -4.404 -4.203 15.882 1.00 0.00 H new ATOM 0 H6 DC A 2 -4.059 -5.325 13.725 1.00 0.00 H new ATOM 59 P DT A 3 -1.245 -6.315 7.769 1.00 0.00 P ATOM 60 OP1 DT A 3 -2.169 -6.445 6.621 1.00 0.00 O ATOM 61 OP2 DT A 3 -0.680 -7.530 8.411 1.00 0.00 O ATOM 62 O5' DT A 3 -0.027 -5.363 7.315 1.00 0.00 O ATOM 63 C5' DT A 3 -0.244 -4.004 6.942 1.00 0.00 C ATOM 64 C4' DT A 3 1.006 -3.327 6.364 1.00 0.00 C ATOM 65 O4' DT A 3 1.991 -3.180 7.375 1.00 0.00 O ATOM 66 C3' DT A 3 1.611 -4.083 5.181 1.00 0.00 C ATOM 67 O3' DT A 3 1.417 -3.456 3.917 1.00 0.00 O ATOM 68 C2' DT A 3 3.097 -4.112 5.499 1.00 0.00 C ATOM 69 C1' DT A 3 3.237 -3.724 6.975 1.00 0.00 C ATOM 70 N1 DT A 3 3.648 -4.869 7.841 1.00 0.00 N ATOM 71 C2 DT A 3 4.968 -5.324 7.729 1.00 0.00 C ATOM 72 O2 DT A 3 5.778 -4.877 6.924 1.00 0.00 O ATOM 73 N3 DT A 3 5.358 -6.335 8.582 1.00 0.00 N ATOM 74 C4 DT A 3 4.572 -6.924 9.549 1.00 0.00 C ATOM 75 O4 DT A 3 5.058 -7.815 10.237 1.00 0.00 O ATOM 76 C5 DT A 3 3.213 -6.396 9.631 1.00 0.00 C ATOM 77 C7 DT A 3 2.252 -6.943 10.669 1.00 0.00 C ATOM 78 C6 DT A 3 2.800 -5.410 8.789 1.00 0.00 C ATOM 0 H5' DT A 3 -0.581 -3.444 7.814 1.00 0.00 H new ATOM 0 H5'' DT A 3 -1.046 -3.960 6.205 1.00 0.00 H new ATOM 0 H4' DT A 3 0.684 -2.353 5.995 1.00 0.00 H new ATOM 0 H3' DT A 3 1.136 -5.059 5.079 1.00 0.00 H new ATOM 0 H2' DT A 3 3.513 -5.103 5.318 1.00 0.00 H new ATOM 0 H2'' DT A 3 3.643 -3.416 4.862 1.00 0.00 H new ATOM 0 H1' DT A 3 4.037 -2.992 7.091 1.00 0.00 H new ATOM 0 H3 DT A 3 6.314 -6.678 8.489 1.00 0.00 H new ATOM 0 H71 DT A 3 1.549 -6.163 10.961 1.00 0.00 H new ATOM 0 H72 DT A 3 1.704 -7.787 10.249 1.00 0.00 H new ATOM 0 H73 DT A 3 2.811 -7.273 11.544 1.00 0.00 H new ATOM 0 H6 DT A 3 1.787 -5.042 8.863 1.00 0.00 H new ATOM 91 P DG A 4 -0.019 -3.380 3.187 1.00 0.00 P ATOM 92 OP1 DG A 4 -0.843 -4.523 3.641 1.00 0.00 O ATOM 93 OP2 DG A 4 0.231 -3.183 1.739 1.00 0.00 O ATOM 94 O5' DG A 4 -0.662 -2.033 3.774 1.00 0.00 O ATOM 95 C5' DG A 4 -0.177 -0.765 3.366 1.00 0.00 C ATOM 96 C4' DG A 4 -0.494 0.318 4.410 1.00 0.00 C ATOM 97 O4' DG A 4 0.065 -0.072 5.652 1.00 0.00 O ATOM 98 C3' DG A 4 0.091 1.695 4.051 1.00 0.00 C ATOM 99 O3' DG A 4 -0.839 2.702 4.427 1.00 0.00 O ATOM 100 C2' DG A 4 1.356 1.777 4.924 1.00 0.00 C ATOM 101 C1' DG A 4 0.937 0.930 6.128 1.00 0.00 C ATOM 102 N9 DG A 4 2.048 0.314 6.895 1.00 0.00 N ATOM 103 C8 DG A 4 3.381 0.210 6.588 1.00 0.00 C ATOM 104 N7 DG A 4 4.123 -0.283 7.543 1.00 0.00 N ATOM 105 C5 DG A 4 3.203 -0.592 8.549 1.00 0.00 C ATOM 106 C6 DG A 4 3.364 -1.206 9.843 1.00 0.00 C ATOM 107 O6 DG A 4 4.380 -1.516 10.464 1.00 0.00 O ATOM 108 N1 DG A 4 2.162 -1.495 10.451 1.00 0.00 N ATOM 109 C2 DG A 4 0.950 -1.175 9.930 1.00 0.00 C ATOM 110 N2 DG A 4 -0.097 -1.636 10.560 1.00 0.00 N ATOM 111 N3 DG A 4 0.757 -0.498 8.802 1.00 0.00 N ATOM 112 C4 DG A 4 1.926 -0.263 8.136 1.00 0.00 C ATOM 0 H5' DG A 4 -0.624 -0.493 2.410 1.00 0.00 H new ATOM 0 H5'' DG A 4 0.901 -0.819 3.210 1.00 0.00 H new ATOM 0 H4' DG A 4 -1.579 0.412 4.450 1.00 0.00 H new ATOM 0 H3' DG A 4 0.303 1.828 2.990 1.00 0.00 H new ATOM 0 H2' DG A 4 2.232 1.370 4.419 1.00 0.00 H new ATOM 0 H2'' DG A 4 1.597 2.802 5.205 1.00 0.00 H new ATOM 0 H1' DG A 4 0.461 1.602 6.842 1.00 0.00 H new ATOM 0 H8 DG A 4 3.785 0.512 5.633 1.00 0.00 H new ATOM 0 H1 DG A 4 2.184 -1.979 11.348 1.00 0.00 H new ATOM 0 H21 DG A 4 -1.033 -1.427 10.214 1.00 0.00 H new ATOM 0 H22 DG A 4 0.022 -2.205 11.398 1.00 0.00 H new ATOM 124 P DC A 5 -0.831 4.164 3.742 1.00 0.00 P ATOM 125 OP1 DC A 5 -2.028 4.900 4.225 1.00 0.00 O ATOM 126 OP2 DC A 5 -0.614 3.985 2.293 1.00 0.00 O ATOM 127 O5' DC A 5 0.480 4.867 4.375 1.00 0.00 O ATOM 128 C5' DC A 5 0.435 5.720 5.514 1.00 0.00 C ATOM 129 C4' DC A 5 -0.158 5.053 6.766 1.00 0.00 C ATOM 130 O4' DC A 5 0.624 3.940 7.166 1.00 0.00 O ATOM 131 C3' DC A 5 -0.239 5.994 7.983 1.00 0.00 C ATOM 132 O3' DC A 5 -1.582 6.139 8.409 1.00 0.00 O ATOM 133 C2' DC A 5 0.552 5.248 9.043 1.00 0.00 C ATOM 134 C1' DC A 5 0.512 3.810 8.561 1.00 0.00 C ATOM 135 N1 DC A 5 1.640 3.060 9.160 1.00 0.00 N ATOM 136 C2 DC A 5 1.431 2.423 10.385 1.00 0.00 C ATOM 137 O2 DC A 5 0.304 2.245 10.852 1.00 0.00 O ATOM 138 N3 DC A 5 2.491 2.005 11.114 1.00 0.00 N ATOM 139 C4 DC A 5 3.715 2.165 10.644 1.00 0.00 C ATOM 140 N4 DC A 5 4.680 1.801 11.449 1.00 0.00 N ATOM 141 C5 DC A 5 3.978 2.753 9.372 1.00 0.00 C ATOM 142 C6 DC A 5 2.912 3.197 8.662 1.00 0.00 C ATOM 0 H5' DC A 5 -0.154 6.604 5.271 1.00 0.00 H new ATOM 0 H5'' DC A 5 1.445 6.062 5.740 1.00 0.00 H new ATOM 0 H4' DC A 5 -1.165 4.757 6.472 1.00 0.00 H new ATOM 0 H3' DC A 5 0.136 6.996 7.774 1.00 0.00 H new ATOM 0 H2' DC A 5 1.574 5.619 9.117 1.00 0.00 H new ATOM 0 H2'' DC A 5 0.102 5.354 10.030 1.00 0.00 H new ATOM 0 H1' DC A 5 -0.385 3.258 8.841 1.00 0.00 H new ATOM 0 H41 DC A 5 5.652 1.895 11.155 1.00 0.00 H new ATOM 0 H42 DC A 5 4.460 1.423 12.371 1.00 0.00 H new ATOM 0 H5 DC A 5 4.984 2.841 8.990 1.00 0.00 H new ATOM 0 H6 DC A 5 3.064 3.661 7.699 1.00 0.00 H new ATOM 154 P DC A 6 -2.577 7.194 7.718 1.00 0.00 P ATOM 155 OP1 DC A 6 -3.821 6.473 7.379 1.00 0.00 O ATOM 156 OP2 DC A 6 -1.888 7.780 6.551 1.00 0.00 O ATOM 157 O5' DC A 6 -2.826 8.337 8.830 1.00 0.00 O ATOM 158 C5' DC A 6 -4.023 8.453 9.592 1.00 0.00 C ATOM 159 C4' DC A 6 -4.194 7.448 10.744 1.00 0.00 C ATOM 160 O4' DC A 6 -4.508 6.147 10.264 1.00 0.00 O ATOM 161 C3' DC A 6 -2.994 7.318 11.702 1.00 0.00 C ATOM 162 O3' DC A 6 -3.228 7.765 13.047 1.00 0.00 O ATOM 163 C2' DC A 6 -2.673 5.832 11.624 1.00 0.00 C ATOM 164 C1' DC A 6 -4.005 5.229 11.205 1.00 0.00 C ATOM 165 N1 DC A 6 -3.797 3.856 10.690 1.00 0.00 N ATOM 166 C2 DC A 6 -3.806 2.810 11.618 1.00 0.00 C ATOM 167 O2 DC A 6 -4.107 2.985 12.806 1.00 0.00 O ATOM 168 N3 DC A 6 -3.443 1.559 11.238 1.00 0.00 N ATOM 169 C4 DC A 6 -3.080 1.353 9.981 1.00 0.00 C ATOM 170 N4 DC A 6 -2.755 0.115 9.699 1.00 0.00 N ATOM 171 C5 DC A 6 -3.051 2.381 8.992 1.00 0.00 C ATOM 172 C6 DC A 6 -3.422 3.626 9.388 1.00 0.00 C ATOM 0 H5' DC A 6 -4.871 8.347 8.916 1.00 0.00 H new ATOM 0 H5'' DC A 6 -4.069 9.460 10.006 1.00 0.00 H new ATOM 0 H4' DC A 6 -5.018 7.874 11.316 1.00 0.00 H new ATOM 0 H3' DC A 6 -2.173 7.971 11.406 1.00 0.00 H new ATOM 0 H2' DC A 6 -1.887 5.624 10.898 1.00 0.00 H new ATOM 0 H2'' DC A 6 -2.333 5.439 12.582 1.00 0.00 H new ATOM 0 H1' DC A 6 -4.724 5.096 12.013 1.00 0.00 H new ATOM 0 H41 DC A 6 -2.463 -0.133 8.754 1.00 0.00 H new ATOM 0 H42 DC A 6 -2.794 -0.600 10.425 1.00 0.00 H new ATOM 0 H5 DC A 6 -2.748 2.178 7.975 1.00 0.00 H new ATOM 0 H6 DC A 6 -3.422 4.439 8.677 1.00 0.00 H new ATOM 184 P DT A 7 -4.272 7.125 14.117 1.00 0.00 P ATOM 185 OP1 DT A 7 -5.554 6.828 13.450 1.00 0.00 O ATOM 186 OP2 DT A 7 -4.405 8.063 15.247 1.00 0.00 O ATOM 187 O5' DT A 7 -3.670 5.739 14.677 1.00 0.00 O ATOM 188 C5' DT A 7 -2.584 5.736 15.592 1.00 0.00 C ATOM 189 C4' DT A 7 -1.565 4.688 15.160 1.00 0.00 C ATOM 190 O4' DT A 7 -0.598 5.276 14.333 1.00 0.00 O ATOM 191 C3' DT A 7 -0.829 4.057 16.351 1.00 0.00 C ATOM 192 O3' DT A 7 -1.031 2.647 16.365 1.00 0.00 O ATOM 193 C2' DT A 7 0.627 4.422 16.073 1.00 0.00 C ATOM 194 C1' DT A 7 0.617 4.603 14.556 1.00 0.00 C ATOM 195 N1 DT A 7 1.740 5.370 13.950 1.00 0.00 N ATOM 196 C2 DT A 7 2.971 4.721 13.859 1.00 0.00 C ATOM 197 O2 DT A 7 3.341 3.872 14.655 1.00 0.00 O ATOM 198 N3 DT A 7 3.786 5.082 12.807 1.00 0.00 N ATOM 199 C4 DT A 7 3.529 6.090 11.899 1.00 0.00 C ATOM 200 O4 DT A 7 4.313 6.259 10.971 1.00 0.00 O ATOM 201 C5 DT A 7 2.318 6.864 12.178 1.00 0.00 C ATOM 202 C7 DT A 7 1.937 8.049 11.306 1.00 0.00 C ATOM 203 C6 DT A 7 1.489 6.501 13.193 1.00 0.00 C ATOM 0 H5' DT A 7 -2.942 5.519 16.598 1.00 0.00 H new ATOM 0 H5'' DT A 7 -2.118 6.721 15.625 1.00 0.00 H new ATOM 0 H4' DT A 7 -2.123 3.912 14.637 1.00 0.00 H new ATOM 0 H3' DT A 7 -1.171 4.406 17.325 1.00 0.00 H new ATOM 0 H2' DT A 7 0.927 5.332 16.592 1.00 0.00 H new ATOM 0 H2'' DT A 7 1.313 3.635 16.387 1.00 0.00 H new ATOM 0 H1' DT A 7 0.732 3.629 14.080 1.00 0.00 H new ATOM 0 H3 DT A 7 4.654 4.559 12.689 1.00 0.00 H new ATOM 0 H71 DT A 7 0.852 8.156 11.291 1.00 0.00 H new ATOM 0 H72 DT A 7 2.386 8.957 11.709 1.00 0.00 H new ATOM 0 H73 DT A 7 2.299 7.885 10.291 1.00 0.00 H new ATOM 0 H6 DT A 7 0.621 7.105 13.412 1.00 0.00 H new ATOM 216 P DG A 8 -2.514 2.025 16.509 1.00 0.00 P ATOM 217 OP1 DG A 8 -2.987 1.761 15.137 1.00 0.00 O ATOM 218 OP2 DG A 8 -3.356 2.974 17.259 1.00 0.00 O ATOM 219 O5' DG A 8 -2.448 0.606 17.241 1.00 0.00 O ATOM 220 C5' DG A 8 -1.512 0.308 18.264 1.00 0.00 C ATOM 221 C4' DG A 8 -1.524 -1.213 18.466 1.00 0.00 C ATOM 222 O4' DG A 8 -1.272 -1.857 17.228 1.00 0.00 O ATOM 223 C3' DG A 8 -0.482 -1.748 19.460 1.00 0.00 C ATOM 224 O3' DG A 8 -1.106 -2.294 20.606 1.00 0.00 O ATOM 225 C2' DG A 8 0.214 -2.856 18.657 1.00 0.00 C ATOM 226 C1' DG A 8 0.037 -2.374 17.221 1.00 0.00 C ATOM 227 N9 DG A 8 1.054 -1.375 16.787 1.00 0.00 N ATOM 228 C8 DG A 8 2.283 -1.116 17.349 1.00 0.00 C ATOM 229 N7 DG A 8 3.063 -0.366 16.633 1.00 0.00 N ATOM 230 C5 DG A 8 2.286 -0.059 15.518 1.00 0.00 C ATOM 231 C6 DG A 8 2.608 0.669 14.329 1.00 0.00 C ATOM 232 O6 DG A 8 3.697 1.087 13.940 1.00 0.00 O ATOM 233 N1 DG A 8 1.519 0.863 13.504 1.00 0.00 N ATOM 234 C2 DG A 8 0.325 0.232 13.662 1.00 0.00 C ATOM 235 N2 DG A 8 -0.529 0.347 12.666 1.00 0.00 N ATOM 236 N3 DG A 8 0.036 -0.581 14.678 1.00 0.00 N ATOM 237 C4 DG A 8 1.040 -0.646 15.611 1.00 0.00 C ATOM 0 H5' DG A 8 -1.778 0.820 19.189 1.00 0.00 H new ATOM 0 H5'' DG A 8 -0.516 0.651 17.985 1.00 0.00 H new ATOM 0 H4' DG A 8 -2.511 -1.429 18.875 1.00 0.00 H new ATOM 0 H3' DG A 8 0.195 -0.976 19.826 1.00 0.00 H new ATOM 0 H2' DG A 8 1.266 -2.955 18.926 1.00 0.00 H new ATOM 0 H2'' DG A 8 -0.249 -3.829 18.820 1.00 0.00 H new ATOM 0 HO3' DG A 8 -0.422 -2.629 21.223 1.00 0.00 H new ATOM 0 H1' DG A 8 0.183 -3.174 16.495 1.00 0.00 H new ATOM 0 H8 DG A 8 2.576 -1.507 18.312 1.00 0.00 H new ATOM 0 H1 DG A 8 1.616 1.519 12.729 1.00 0.00 H new ATOM 0 H22 DG A 8 -0.277 0.886 11.838 1.00 0.00 H new TER 250 DG A 8 HETATM 251 NA NA A 101 -3.187 6.456 5.179 1.00 0.00 NA HETATM 252 NA NA A 102 -6.567 8.412 14.761 1.00 0.00 NA HETATM 253 NA NA A 103 -0.237 -8.893 10.044 1.00 0.00 NA HETATM 254 NA NA A 104 -2.283 -5.813 4.572 1.00 0.00 NA HETATM 255 NA NA A 105 -4.409 3.519 15.042 1.00 0.00 NA HETATM 256 NA NA A 106 1.369 -2.846 -0.032 1.00 0.00 NA HETATM 257 NA NA A 107 -2.887 0.617 13.313 1.00 0.00 NA