USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 187 hydrogens (20 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: C 16 HSE HN2 : C 16 HSE NA : C 15 LYS C :(H bumps) USER MOD NoAdj-H: C 16 HSE HN1 : C 16 HSE NA : C 15 LYS C :(H bumps) USER MOD Single : A 1 DG O5' : rot 180:sc= 0 USER MOD Single : A 3 DT C7 :methyl 150:sc= -0.708 (180deg=-0.708) USER MOD Single : B 7 DC O5' : rot 180:sc= 0 USER MOD Single : B 9 DT C7 :methyl 150:sc= -1.45 (180deg=-1.45) USER MOD Single : B 12 DC O3' : rot 180:sc= 0 USER MOD Single : C 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : C 15 LYS NZ :NH3+ -153:sc= 0.395 (180deg=0.146) USER MOD ----------------------------------------------------------------- ATOM 1 O5' DG A 1 -2.503 -5.822 10.371 1.00 10.00 O ATOM 2 C5' DG A 1 -1.666 -5.256 9.387 1.00 10.00 C ATOM 3 C4' DG A 1 -0.812 -6.353 8.731 1.00 10.00 C ATOM 4 O4' DG A 1 -1.599 -7.177 7.897 1.00 10.00 O ATOM 5 C3' DG A 1 0.293 -5.785 7.845 1.00 10.00 C ATOM 6 O3' DG A 1 1.392 -6.683 7.896 1.00 10.00 O ATOM 7 C2' DG A 1 -0.416 -5.666 6.512 1.00 10.00 C ATOM 8 C1' DG A 1 -1.178 -6.974 6.564 1.00 10.00 C ATOM 9 N9 DG A 1 -2.358 -6.977 5.687 1.00 10.00 N ATOM 10 C8 DG A 1 -3.256 -5.965 5.579 1.00 10.00 C ATOM 11 N7 DG A 1 -4.298 -6.234 4.840 1.00 10.00 N ATOM 12 C5 DG A 1 -4.040 -7.528 4.385 1.00 10.00 C ATOM 13 C6 DG A 1 -4.800 -8.369 3.510 1.00 10.00 C ATOM 14 O6 DG A 1 -5.909 -8.158 3.023 1.00 10.00 O ATOM 15 N1 DG A 1 -4.136 -9.553 3.201 1.00 10.00 N ATOM 16 C2 DG A 1 -2.911 -9.913 3.724 1.00 10.00 C ATOM 17 N2 DG A 1 -2.389 -11.053 3.281 1.00 10.00 N ATOM 18 N3 DG A 1 -2.222 -9.167 4.601 1.00 10.00 N ATOM 19 C4 DG A 1 -2.831 -7.978 4.877 1.00 10.00 C ATOM 0 H5' DG A 1 -1.021 -4.501 9.837 1.00 10.00 H new ATOM 0 H5'' DG A 1 -2.268 -4.752 8.631 1.00 10.00 H new ATOM 0 H4' DG A 1 -0.379 -6.912 9.560 1.00 10.00 H new ATOM 0 H3' DG A 1 0.727 -4.824 8.119 1.00 10.00 H new ATOM 0 H2' DG A 1 -1.069 -4.795 6.453 1.00 10.00 H new ATOM 0 H2'' DG A 1 0.271 -5.607 5.668 1.00 10.00 H new ATOM 0 HO5' DG A 1 -3.043 -5.117 10.786 1.00 10.00 H new ATOM 0 H1' DG A 1 -0.517 -7.768 6.218 1.00 10.00 H new ATOM 0 H8 DG A 1 -3.119 -5.011 6.067 1.00 10.00 H new ATOM 0 H1 DG A 1 -4.583 -10.195 2.547 1.00 10.00 H new ATOM 0 H21 DG A 1 -1.485 -11.370 3.632 1.00 10.00 H new ATOM 0 H22 DG A 1 -2.892 -11.610 2.590 1.00 10.00 H new ATOM 32 P DC A 2 2.821 -6.317 7.261 1.00 10.00 P ATOM 33 OP1 DC A 2 3.864 -6.890 8.140 1.00 10.00 O ATOM 34 OP2 DC A 2 2.852 -4.867 6.962 1.00 10.00 O ATOM 35 O5' DC A 2 2.797 -7.116 5.864 1.00 10.00 O ATOM 36 C5' DC A 2 3.385 -8.401 5.702 1.00 10.00 C ATOM 37 C4' DC A 2 3.618 -8.687 4.214 1.00 10.00 C ATOM 38 O4' DC A 2 2.398 -9.011 3.572 1.00 10.00 O ATOM 39 C3' DC A 2 4.303 -7.513 3.518 1.00 10.00 C ATOM 40 O3' DC A 2 5.469 -7.949 2.830 1.00 10.00 O ATOM 41 C2' DC A 2 3.175 -7.011 2.670 1.00 10.00 C ATOM 42 C1' DC A 2 2.290 -8.223 2.409 1.00 10.00 C ATOM 43 N1 DC A 2 0.869 -7.885 2.187 1.00 10.00 N ATOM 44 C2 DC A 2 0.134 -8.434 1.120 1.00 10.00 C ATOM 45 O2 DC A 2 0.621 -9.252 0.345 1.00 10.00 O ATOM 46 N3 DC A 2 -1.155 -8.020 0.937 1.00 10.00 N ATOM 47 C4 DC A 2 -1.673 -7.054 1.703 1.00 10.00 C ATOM 48 N4 DC A 2 -2.916 -6.621 1.536 1.00 10.00 N ATOM 49 C5 DC A 2 -0.899 -6.430 2.721 1.00 10.00 C ATOM 50 C6 DC A 2 0.327 -6.914 2.971 1.00 10.00 C ATOM 0 H5' DC A 2 2.735 -9.164 6.130 1.00 10.00 H new ATOM 0 H5'' DC A 2 4.331 -8.448 6.242 1.00 10.00 H new ATOM 0 H4' DC A 2 4.286 -9.546 4.141 1.00 10.00 H new ATOM 0 H3' DC A 2 4.710 -6.724 4.151 1.00 10.00 H new ATOM 0 H2' DC A 2 2.621 -6.223 3.181 1.00 10.00 H new ATOM 0 H2'' DC A 2 3.545 -6.587 1.736 1.00 10.00 H new ATOM 0 H1' DC A 2 2.617 -8.724 1.498 1.00 10.00 H new ATOM 0 H41 DC A 2 -3.284 -5.883 2.136 1.00 10.00 H new ATOM 0 H42 DC A 2 -3.504 -7.027 0.808 1.00 10.00 H new ATOM 0 H5 DC A 2 -1.288 -5.590 3.277 1.00 10.00 H new ATOM 0 H6 DC A 2 0.892 -6.527 3.806 1.00 10.00 H new ATOM 62 P DT A 3 6.423 -6.968 1.969 1.00 10.00 P ATOM 63 OP1 DT A 3 7.730 -7.640 1.789 1.00 10.00 O ATOM 64 OP2 DT A 3 6.377 -5.605 2.546 1.00 10.00 O ATOM 65 O5' DT A 3 5.662 -6.940 0.546 1.00 10.00 O ATOM 66 C5' DT A 3 5.452 -8.125 -0.209 1.00 10.00 C ATOM 67 C4' DT A 3 4.551 -7.886 -1.426 1.00 10.00 C ATOM 68 O4' DT A 3 3.195 -7.676 -1.087 1.00 10.00 O ATOM 69 C3' DT A 3 5.018 -6.657 -2.220 1.00 10.00 C ATOM 70 O3' DT A 3 5.339 -7.073 -3.536 1.00 10.00 O ATOM 71 C2' DT A 3 3.900 -5.663 -2.095 1.00 10.00 C ATOM 72 C1' DT A 3 2.733 -6.577 -1.850 1.00 10.00 C ATOM 73 N1 DT A 3 1.647 -5.904 -1.129 1.00 10.00 N ATOM 74 C2 DT A 3 0.350 -5.971 -1.605 1.00 10.00 C ATOM 75 O2 DT A 3 0.038 -6.612 -2.604 1.00 10.00 O ATOM 76 N3 DT A 3 -0.585 -5.252 -0.869 1.00 10.00 N ATOM 77 C4 DT A 3 -0.343 -4.499 0.275 1.00 10.00 C ATOM 78 O4 DT A 3 -1.284 -3.919 0.818 1.00 10.00 O ATOM 79 C5 DT A 3 1.052 -4.517 0.711 1.00 10.00 C ATOM 80 C7 DT A 3 1.576 -3.811 1.946 1.00 10.00 C ATOM 81 C6 DT A 3 1.958 -5.205 -0.005 1.00 10.00 C ATOM 0 H5' DT A 3 5.002 -8.885 0.430 1.00 10.00 H new ATOM 0 H5'' DT A 3 6.413 -8.516 -0.542 1.00 10.00 H new ATOM 0 H4' DT A 3 4.629 -8.797 -2.020 1.00 10.00 H new ATOM 0 H3' DT A 3 5.928 -6.179 -1.857 1.00 10.00 H new ATOM 0 H2' DT A 3 4.058 -4.966 -1.272 1.00 10.00 H new ATOM 0 H2'' DT A 3 3.775 -5.067 -2.999 1.00 10.00 H new ATOM 0 H1' DT A 3 2.331 -6.899 -2.811 1.00 10.00 H new ATOM 0 H3 DT A 3 -1.548 -5.280 -1.203 1.00 10.00 H new ATOM 0 H71 DT A 3 2.428 -4.361 2.345 1.00 10.00 H new ATOM 0 H72 DT A 3 1.888 -2.800 1.683 1.00 10.00 H new ATOM 0 H73 DT A 3 0.790 -3.764 2.699 1.00 10.00 H new ATOM 0 H6 DT A 3 2.985 -5.202 0.329 1.00 10.00 H new ATOM 94 P DA A 4 6.220 -6.192 -4.561 1.00 10.00 P ATOM 95 OP1 DA A 4 6.667 -7.095 -5.645 1.00 10.00 O ATOM 96 OP2 DA A 4 7.226 -5.420 -3.797 1.00 10.00 O ATOM 97 O5' DA A 4 5.146 -5.163 -5.160 1.00 10.00 O ATOM 98 C5' DA A 4 4.240 -5.537 -6.181 1.00 10.00 C ATOM 99 C4' DA A 4 3.465 -4.318 -6.688 1.00 10.00 C ATOM 100 O4' DA A 4 2.257 -4.122 -5.981 1.00 10.00 O ATOM 101 C3' DA A 4 4.284 -3.023 -6.676 1.00 10.00 C ATOM 102 O3' DA A 4 4.429 -2.608 -8.017 1.00 10.00 O ATOM 103 C2' DA A 4 3.440 -2.166 -5.747 1.00 10.00 C ATOM 104 C1' DA A 4 2.026 -2.739 -5.819 1.00 10.00 C ATOM 105 N9 DA A 4 1.229 -2.644 -4.592 1.00 10.00 N ATOM 106 C8 DA A 4 1.730 -2.768 -3.343 1.00 10.00 C ATOM 107 N7 DA A 4 0.854 -2.662 -2.383 1.00 10.00 N ATOM 108 C5 DA A 4 -0.344 -2.469 -3.078 1.00 10.00 C ATOM 109 C6 DA A 4 -1.679 -2.238 -2.666 1.00 10.00 C ATOM 110 N6 DA A 4 -2.059 -2.152 -1.395 1.00 10.00 N ATOM 111 N1 DA A 4 -2.633 -2.046 -3.592 1.00 10.00 N ATOM 112 C2 DA A 4 -2.288 -2.085 -4.875 1.00 10.00 C ATOM 113 N3 DA A 4 -1.080 -2.295 -5.405 1.00 10.00 N ATOM 114 C4 DA A 4 -0.132 -2.479 -4.437 1.00 10.00 C ATOM 0 H5' DA A 4 3.544 -6.285 -5.801 1.00 10.00 H new ATOM 0 H5'' DA A 4 4.784 -5.998 -7.006 1.00 10.00 H new ATOM 0 H4' DA A 4 3.235 -4.550 -7.728 1.00 10.00 H new ATOM 0 H3' DA A 4 5.312 -3.036 -6.315 1.00 10.00 H new ATOM 0 H2' DA A 4 3.824 -2.200 -4.727 1.00 10.00 H new ATOM 0 H2'' DA A 4 3.455 -1.121 -6.058 1.00 10.00 H new ATOM 0 H1' DA A 4 1.479 -2.198 -6.590 1.00 10.00 H new ATOM 0 H8 DA A 4 2.779 -2.942 -3.154 1.00 10.00 H new ATOM 0 H61 DA A 4 -3.039 -1.984 -1.166 1.00 10.00 H new ATOM 0 H62 DA A 4 -1.371 -2.254 -0.649 1.00 10.00 H new ATOM 0 H2 DA A 4 -3.089 -1.926 -5.581 1.00 10.00 H new ATOM 126 P DC A 5 5.061 -1.194 -8.431 1.00 10.00 P ATOM 127 OP1 DC A 5 5.608 -1.312 -9.802 1.00 10.00 O ATOM 128 OP2 DC A 5 5.920 -0.701 -7.330 1.00 10.00 O ATOM 129 O5' DC A 5 3.688 -0.354 -8.467 1.00 10.00 O ATOM 130 C5' DC A 5 2.650 -0.711 -9.366 1.00 10.00 C ATOM 131 C4' DC A 5 1.356 0.068 -9.117 1.00 10.00 C ATOM 132 O4' DC A 5 0.740 -0.331 -7.900 1.00 10.00 O ATOM 133 C3' DC A 5 1.538 1.573 -9.071 1.00 10.00 C ATOM 134 O3' DC A 5 0.968 2.262 -10.192 1.00 10.00 O ATOM 135 C2' DC A 5 1.031 1.985 -7.716 1.00 10.00 C ATOM 136 C1' DC A 5 0.166 0.824 -7.316 1.00 10.00 C ATOM 137 N1 DC A 5 0.038 0.797 -5.860 1.00 10.00 N ATOM 138 C2 DC A 5 -1.193 1.103 -5.276 1.00 10.00 C ATOM 139 O2 DC A 5 -2.184 1.359 -5.959 1.00 10.00 O ATOM 140 N3 DC A 5 -1.276 1.103 -3.922 1.00 10.00 N ATOM 141 C4 DC A 5 -0.209 0.814 -3.169 1.00 10.00 C ATOM 142 N4 DC A 5 -0.397 0.765 -1.854 1.00 10.00 N ATOM 143 C5 DC A 5 1.078 0.524 -3.759 1.00 10.00 C ATOM 144 C6 DC A 5 1.152 0.574 -5.108 1.00 10.00 C ATOM 0 H5' DC A 5 2.449 -1.779 -9.276 1.00 10.00 H new ATOM 0 H5'' DC A 5 2.984 -0.534 -10.388 1.00 10.00 H new ATOM 0 H4' DC A 5 0.726 -0.172 -9.974 1.00 10.00 H new ATOM 0 H3' DC A 5 2.583 1.864 -9.179 1.00 10.00 H new ATOM 0 H2' DC A 5 1.846 2.144 -7.010 1.00 10.00 H new ATOM 0 H2'' DC A 5 0.464 2.915 -7.762 1.00 10.00 H new ATOM 0 H1' DC A 5 -0.859 0.894 -7.680 1.00 10.00 H new ATOM 0 H41 DC A 5 0.384 0.549 -1.235 1.00 10.00 H new ATOM 0 H42 DC A 5 -1.322 0.944 -1.464 1.00 10.00 H new ATOM 0 H5 DC A 5 1.938 0.280 -3.153 1.00 10.00 H new ATOM 0 H6 DC A 5 2.106 0.435 -5.595 1.00 10.00 H new HETATM 156 P1 PGN A 6 -0.274 8.780 -9.534 1.00 10.00 P HETATM 157 O4P PGN A 6 -0.874 10.119 -9.341 1.00 10.00 O HETATM 158 O5P PGN A 6 0.095 8.357 -10.903 1.00 10.00 O HETATM 159 P PGN A 6 -0.619 2.375 -10.573 1.00 10.00 P HETATM 160 OP1 PGN A 6 -1.350 1.132 -10.230 1.00 10.00 O HETATM 161 OP2 PGN A 6 -0.707 2.906 -11.951 1.00 10.00 O HETATM 162 O5' PGN A 6 -1.102 3.527 -9.576 1.00 10.00 O HETATM 163 C5' PGN A 6 -2.295 4.256 -9.766 1.00 10.00 C HETATM 164 C4' PGN A 6 -2.266 5.447 -8.795 1.00 10.00 C HETATM 165 O4' PGN A 6 -2.355 4.989 -7.457 1.00 10.00 O HETATM 166 C3' PGN A 6 -1.000 6.303 -8.956 1.00 10.00 C HETATM 167 O3' PGN A 6 -1.309 7.688 -8.940 1.00 10.00 O HETATM 168 C2' PGN A 6 -0.251 5.918 -7.682 1.00 10.00 C HETATM 169 C1' PGN A 6 -1.403 5.709 -6.717 1.00 10.00 C HETATM 170 N9 PGN A 6 -1.051 5.033 -5.448 1.00 10.00 N HETATM 171 C8 PGN A 6 0.182 4.601 -5.073 1.00 10.00 C HETATM 172 N7 PGN A 6 0.283 4.210 -3.834 1.00 10.00 N HETATM 173 C5 PGN A 6 -1.004 4.396 -3.335 1.00 10.00 C HETATM 174 C6 PGN A 6 -1.523 4.191 -2.015 1.00 10.00 C HETATM 175 O6 PGN A 6 -0.929 3.815 -1.005 1.00 10.00 O HETATM 176 N1 PGN A 6 -2.881 4.485 -1.926 1.00 10.00 N HETATM 177 C2 PGN A 6 -3.658 4.899 -2.988 1.00 10.00 C HETATM 178 N2 PGN A 6 -4.953 5.074 -2.730 1.00 10.00 N HETATM 179 N3 PGN A 6 -3.176 5.128 -4.222 1.00 10.00 N HETATM 180 C4 PGN A 6 -1.839 4.862 -4.333 1.00 10.00 C HETATM 0 HN22 PGN A 6 -5.584 5.379 -3.471 1.00 10.00 H new HETATM 0 HN21 PGN A 6 -5.314 4.903 -1.791 1.00 10.00 H new HETATM 0 H5'' PGN A 6 -2.373 4.603 -10.796 1.00 10.00 H new HETATM 0 H2'' PGN A 6 0.346 5.015 -7.812 1.00 10.00 H new HETATM 0 HN1 PGN A 6 -3.331 4.388 -1.016 1.00 10.00 H new HETATM 0 H8 PGN A 6 1.027 4.583 -5.761 1.00 10.00 H new HETATM 0 H5' PGN A 6 -3.164 3.626 -9.575 1.00 10.00 H new HETATM 0 H4' PGN A 6 -3.125 6.073 -9.035 1.00 10.00 H new HETATM 0 H3' PGN A 6 -0.459 6.139 -9.888 1.00 10.00 H new HETATM 0 H2' PGN A 6 0.427 6.704 -7.350 1.00 10.00 H new HETATM 0 H1' PGN A 6 -1.772 6.672 -6.363 1.00 10.00 H new TER 192 PGN A 6 ATOM 193 O5' DC B 7 -7.096 6.855 6.293 1.00 10.00 O ATOM 194 C5' DC B 7 -7.662 5.672 5.767 1.00 10.00 C ATOM 195 C4' DC B 7 -8.265 5.957 4.383 1.00 10.00 C ATOM 196 O4' DC B 7 -7.245 6.257 3.425 1.00 10.00 O ATOM 197 C3' DC B 7 -9.040 4.746 3.841 1.00 10.00 C ATOM 198 O3' DC B 7 -10.284 5.054 3.204 1.00 10.00 O ATOM 199 C2' DC B 7 -7.997 4.061 2.991 1.00 10.00 C ATOM 200 C1' DC B 7 -7.091 5.175 2.512 1.00 10.00 C ATOM 201 N1 DC B 7 -5.687 4.734 2.359 1.00 10.00 N ATOM 202 C2 DC B 7 -5.051 4.856 1.110 1.00 10.00 C ATOM 203 O2 DC B 7 -5.596 5.402 0.150 1.00 10.00 O ATOM 204 N3 DC B 7 -3.794 4.344 0.965 1.00 10.00 N ATOM 205 C4 DC B 7 -3.206 3.670 1.963 1.00 10.00 C ATOM 206 N4 DC B 7 -1.977 3.197 1.781 1.00 10.00 N ATOM 207 C5 DC B 7 -3.885 3.455 3.210 1.00 10.00 C ATOM 208 C6 DC B 7 -5.084 4.036 3.374 1.00 10.00 C ATOM 0 H5' DC B 7 -8.433 5.296 6.440 1.00 10.00 H new ATOM 0 H5'' DC B 7 -6.900 4.896 5.690 1.00 10.00 H new ATOM 0 H4' DC B 7 -8.934 6.807 4.518 1.00 10.00 H new ATOM 0 H3' DC B 7 -9.428 4.091 4.621 1.00 10.00 H new ATOM 0 H2' DC B 7 -7.442 3.321 3.567 1.00 10.00 H new ATOM 0 H2'' DC B 7 -8.454 3.535 2.153 1.00 10.00 H new ATOM 0 HO5' DC B 7 -6.714 6.670 7.176 1.00 10.00 H new ATOM 0 H1' DC B 7 -7.375 5.497 1.510 1.00 10.00 H new ATOM 0 H41 DC B 7 -1.513 2.682 2.529 1.00 10.00 H new ATOM 0 H42 DC B 7 -1.498 3.350 0.893 1.00 10.00 H new ATOM 0 H5 DC B 7 -3.447 2.848 3.988 1.00 10.00 H new ATOM 0 H6 DC B 7 -5.585 3.952 4.327 1.00 10.00 H new ATOM 221 P DG B 8 -10.538 6.127 1.998 1.00 10.00 P ATOM 222 OP1 DG B 8 -10.007 7.458 2.367 1.00 10.00 O ATOM 223 OP2 DG B 8 -11.969 5.996 1.631 1.00 10.00 O ATOM 224 O5' DG B 8 -9.641 5.556 0.793 1.00 10.00 O ATOM 225 C5' DG B 8 -10.037 5.592 -0.562 1.00 10.00 C ATOM 226 C4' DG B 8 -9.972 4.166 -1.123 1.00 10.00 C ATOM 227 O4' DG B 8 -8.618 3.729 -1.118 1.00 10.00 O ATOM 228 C3' DG B 8 -10.810 3.148 -0.321 1.00 10.00 C ATOM 229 O3' DG B 8 -11.999 2.897 -1.070 1.00 10.00 O ATOM 230 C2' DG B 8 -9.866 1.945 -0.267 1.00 10.00 C ATOM 231 C1' DG B 8 -8.568 2.321 -0.980 1.00 10.00 C ATOM 232 N9 DG B 8 -7.257 1.925 -0.403 1.00 10.00 N ATOM 233 C8 DG B 8 -6.936 1.540 0.867 1.00 10.00 C ATOM 234 N7 DG B 8 -5.669 1.294 1.060 1.00 10.00 N ATOM 235 C5 DG B 8 -5.105 1.447 -0.202 1.00 10.00 C ATOM 236 C6 DG B 8 -3.766 1.206 -0.656 1.00 10.00 C ATOM 237 O6 DG B 8 -2.792 0.851 0.002 1.00 10.00 O ATOM 238 N1 DG B 8 -3.619 1.373 -2.032 1.00 10.00 N ATOM 239 C2 DG B 8 -4.665 1.723 -2.872 1.00 10.00 C ATOM 240 N2 DG B 8 -4.428 1.841 -4.172 1.00 10.00 N ATOM 241 N3 DG B 8 -5.918 1.955 -2.451 1.00 10.00 N ATOM 242 C4 DG B 8 -6.082 1.800 -1.108 1.00 10.00 C ATOM 0 H5' DG B 8 -9.383 6.253 -1.131 1.00 10.00 H new ATOM 0 H5'' DG B 8 -11.048 5.989 -0.651 1.00 10.00 H new ATOM 0 H4' DG B 8 -10.387 4.208 -2.130 1.00 10.00 H new ATOM 0 H3' DG B 8 -11.133 3.447 0.676 1.00 10.00 H new ATOM 0 H2' DG B 8 -9.664 1.667 0.767 1.00 10.00 H new ATOM 0 H2'' DG B 8 -10.325 1.080 -0.746 1.00 10.00 H new ATOM 0 H1' DG B 8 -8.565 1.736 -1.900 1.00 10.00 H new ATOM 0 H8 DG B 8 -7.673 1.446 1.651 1.00 10.00 H new ATOM 0 H1 DG B 8 -2.696 1.231 -2.441 1.00 10.00 H new ATOM 0 H21 DG B 8 -5.184 2.098 -4.807 1.00 10.00 H new ATOM 0 H22 DG B 8 -3.490 1.675 -4.536 1.00 10.00 H new ATOM 254 P DT B 9 -12.982 1.608 -0.902 1.00 10.00 P ATOM 255 OP1 DT B 9 -14.276 1.967 -1.520 1.00 10.00 O ATOM 256 OP2 DT B 9 -12.945 1.155 0.508 1.00 10.00 O ATOM 257 O5' DT B 9 -12.274 0.486 -1.838 1.00 10.00 O ATOM 258 C5' DT B 9 -11.891 0.814 -3.163 1.00 10.00 C ATOM 259 C4' DT B 9 -10.797 -0.076 -3.757 1.00 10.00 C ATOM 260 O4' DT B 9 -9.518 -0.011 -3.177 1.00 10.00 O ATOM 261 C3' DT B 9 -11.182 -1.501 -4.130 1.00 10.00 C ATOM 262 O3' DT B 9 -11.279 -1.615 -5.541 1.00 10.00 O ATOM 263 C2' DT B 9 -9.953 -2.133 -3.587 1.00 10.00 C ATOM 264 C1' DT B 9 -8.822 -1.115 -3.743 1.00 10.00 C ATOM 265 N1 DT B 9 -7.642 -1.434 -2.903 1.00 10.00 N ATOM 266 C2 DT B 9 -6.319 -1.478 -3.362 1.00 10.00 C ATOM 267 O2 DT B 9 -6.029 -1.385 -4.551 1.00 10.00 O ATOM 268 N3 DT B 9 -5.329 -1.630 -2.373 1.00 10.00 N ATOM 269 C4 DT B 9 -5.573 -1.672 -0.997 1.00 10.00 C ATOM 270 O4 DT B 9 -4.646 -1.715 -0.193 1.00 10.00 O ATOM 271 C5 DT B 9 -6.984 -1.638 -0.646 1.00 10.00 C ATOM 272 C7 DT B 9 -7.526 -1.577 0.753 1.00 10.00 C ATOM 273 C6 DT B 9 -7.923 -1.545 -1.586 1.00 10.00 C ATOM 0 H5' DT B 9 -11.547 1.848 -3.181 1.00 10.00 H new ATOM 0 H5'' DT B 9 -12.771 0.760 -3.804 1.00 10.00 H new ATOM 0 H4' DT B 9 -10.698 0.450 -4.706 1.00 10.00 H new ATOM 0 H3' DT B 9 -12.129 -1.903 -3.771 1.00 10.00 H new ATOM 0 H2' DT B 9 -10.088 -2.402 -2.539 1.00 10.00 H new ATOM 0 H2'' DT B 9 -9.722 -3.052 -4.125 1.00 10.00 H new ATOM 0 H1' DT B 9 -8.414 -1.016 -4.749 1.00 10.00 H new ATOM 0 H3 DT B 9 -4.361 -1.716 -2.683 1.00 10.00 H new ATOM 0 H71 DT B 9 -8.480 -1.049 0.751 1.00 10.00 H new ATOM 0 H72 DT B 9 -7.672 -2.589 1.131 1.00 10.00 H new ATOM 0 H73 DT B 9 -6.820 -1.049 1.394 1.00 10.00 H new ATOM 0 H6 DT B 9 -8.959 -1.559 -1.281 1.00 10.00 H new ATOM 286 P DA B 10 -11.606 -3.007 -6.288 1.00 10.00 P ATOM 287 OP1 DA B 10 -12.077 -2.702 -7.659 1.00 10.00 O ATOM 288 OP2 DA B 10 -12.464 -3.809 -5.386 1.00 10.00 O ATOM 289 O5' DA B 10 -10.143 -3.694 -6.390 1.00 10.00 O ATOM 290 C5' DA B 10 -9.110 -3.109 -7.166 1.00 10.00 C ATOM 291 C4' DA B 10 -7.934 -4.065 -7.388 1.00 10.00 C ATOM 292 O4' DA B 10 -6.968 -4.009 -6.362 1.00 10.00 O ATOM 293 C3' DA B 10 -8.315 -5.533 -7.614 1.00 10.00 C ATOM 294 O3' DA B 10 -7.664 -5.939 -8.812 1.00 10.00 O ATOM 295 C2' DA B 10 -7.816 -6.153 -6.329 1.00 10.00 C ATOM 296 C1' DA B 10 -6.592 -5.330 -6.026 1.00 10.00 C ATOM 297 N9 DA B 10 -6.292 -5.290 -4.600 1.00 10.00 N ATOM 298 C8 DA B 10 -7.156 -4.867 -3.652 1.00 10.00 C ATOM 299 N7 DA B 10 -6.614 -4.635 -2.487 1.00 10.00 N ATOM 300 C5 DA B 10 -5.276 -4.988 -2.689 1.00 10.00 C ATOM 301 C6 DA B 10 -4.112 -4.984 -1.877 1.00 10.00 C ATOM 302 N6 DA B 10 -4.010 -4.573 -0.613 1.00 10.00 N ATOM 303 N1 DA B 10 -2.993 -5.513 -2.375 1.00 10.00 N ATOM 304 C2 DA B 10 -2.978 -5.994 -3.605 1.00 10.00 C ATOM 305 N3 DA B 10 -3.955 -5.987 -4.506 1.00 10.00 N ATOM 306 C4 DA B 10 -5.091 -5.454 -3.974 1.00 10.00 C ATOM 0 H5' DA B 10 -8.753 -2.207 -6.669 1.00 10.00 H new ATOM 0 H5'' DA B 10 -9.513 -2.803 -8.131 1.00 10.00 H new ATOM 0 H4' DA B 10 -7.509 -3.688 -8.318 1.00 10.00 H new ATOM 0 H3' DA B 10 -9.361 -5.797 -7.771 1.00 10.00 H new ATOM 0 H2' DA B 10 -8.557 -6.088 -5.532 1.00 10.00 H new ATOM 0 H2'' DA B 10 -7.575 -7.209 -6.454 1.00 10.00 H new ATOM 0 H1' DA B 10 -5.732 -5.739 -6.557 1.00 10.00 H new ATOM 0 H8 DA B 10 -8.210 -4.732 -3.842 1.00 10.00 H new ATOM 0 H61 DA B 10 -3.112 -4.620 -0.132 1.00 10.00 H new ATOM 0 H62 DA B 10 -4.830 -4.211 -0.127 1.00 10.00 H new ATOM 0 H2 DA B 10 -2.052 -6.452 -3.919 1.00 10.00 H new ATOM 318 P DG B 11 -8.004 -7.296 -9.613 1.00 10.00 P ATOM 319 OP1 DG B 11 -7.595 -7.116 -11.022 1.00 10.00 O ATOM 320 OP2 DG B 11 -9.398 -7.699 -9.315 1.00 10.00 O ATOM 321 O5' DG B 11 -6.970 -8.322 -8.933 1.00 10.00 O ATOM 322 C5' DG B 11 -7.398 -9.484 -8.260 1.00 10.00 C ATOM 323 C4' DG B 11 -6.184 -10.118 -7.579 1.00 10.00 C ATOM 324 O4' DG B 11 -5.793 -9.349 -6.479 1.00 10.00 O ATOM 325 C3' DG B 11 -6.468 -11.530 -7.076 1.00 10.00 C ATOM 326 O3' DG B 11 -5.678 -12.564 -7.681 1.00 10.00 O ATOM 327 C2' DG B 11 -6.369 -11.430 -5.567 1.00 10.00 C ATOM 328 C1' DG B 11 -5.447 -10.236 -5.444 1.00 10.00 C ATOM 329 N9 DG B 11 -5.559 -9.431 -4.212 1.00 10.00 N ATOM 330 C8 DG B 11 -6.645 -8.669 -3.900 1.00 10.00 C ATOM 331 N7 DG B 11 -6.583 -8.086 -2.737 1.00 10.00 N ATOM 332 C5 DG B 11 -5.294 -8.392 -2.300 1.00 10.00 C ATOM 333 C6 DG B 11 -4.617 -7.991 -1.108 1.00 10.00 C ATOM 334 O6 DG B 11 -5.093 -7.409 -0.139 1.00 10.00 O ATOM 335 N1 DG B 11 -3.253 -8.288 -1.129 1.00 10.00 N ATOM 336 C2 DG B 11 -2.669 -9.103 -2.084 1.00 10.00 C ATOM 337 N2 DG B 11 -1.393 -9.449 -1.896 1.00 10.00 N ATOM 338 N3 DG B 11 -3.323 -9.563 -3.168 1.00 10.00 N ATOM 339 C4 DG B 11 -4.624 -9.150 -3.239 1.00 10.00 C ATOM 0 H5' DG B 11 -7.849 -10.185 -8.962 1.00 10.00 H new ATOM 0 H5'' DG B 11 -8.161 -9.236 -7.522 1.00 10.00 H new ATOM 0 H4' DG B 11 -5.398 -10.162 -8.333 1.00 10.00 H new ATOM 0 H3' DG B 11 -7.460 -11.865 -7.378 1.00 10.00 H new ATOM 0 H2' DG B 11 -7.337 -11.259 -5.096 1.00 10.00 H new ATOM 0 H2'' DG B 11 -5.949 -12.329 -5.116 1.00 10.00 H new ATOM 0 H1' DG B 11 -4.441 -10.655 -5.463 1.00 10.00 H new ATOM 0 H8 DG B 11 -7.489 -8.558 -4.564 1.00 10.00 H new ATOM 0 H1 DG B 11 -2.658 -7.885 -0.406 1.00 10.00 H new ATOM 0 H21 DG B 11 -0.922 -10.048 -2.574 1.00 10.00 H new ATOM 0 H22 DG B 11 -0.890 -9.114 -1.075 1.00 10.00 H new ATOM 351 P DC B 12 -4.067 -12.775 -7.520 1.00 10.00 P ATOM 352 OP1 DC B 12 -3.367 -11.481 -7.671 1.00 10.00 O ATOM 353 OP2 DC B 12 -3.685 -13.911 -8.388 1.00 10.00 O ATOM 354 O5' DC B 12 -3.939 -13.259 -5.990 1.00 10.00 O ATOM 355 C5' DC B 12 -2.702 -13.457 -5.339 1.00 10.00 C ATOM 356 C4' DC B 12 -2.925 -13.753 -3.849 1.00 10.00 C ATOM 357 O4' DC B 12 -3.360 -12.614 -3.132 1.00 10.00 O ATOM 358 C3' DC B 12 -4.012 -14.792 -3.554 1.00 10.00 C ATOM 359 O3' DC B 12 -3.558 -16.129 -3.655 1.00 10.00 O ATOM 360 C2' DC B 12 -4.434 -14.434 -2.131 1.00 10.00 C ATOM 361 C1' DC B 12 -3.736 -13.093 -1.853 1.00 10.00 C ATOM 362 N1 DC B 12 -4.598 -12.158 -1.096 1.00 10.00 N ATOM 363 C2 DC B 12 -4.384 -11.897 0.264 1.00 10.00 C ATOM 364 O2 DC B 12 -3.417 -12.365 0.869 1.00 10.00 O ATOM 365 N3 DC B 12 -5.287 -11.110 0.920 1.00 10.00 N ATOM 366 C4 DC B 12 -6.392 -10.652 0.303 1.00 10.00 C ATOM 367 N4 DC B 12 -7.191 -9.820 0.964 1.00 10.00 N ATOM 368 C5 DC B 12 -6.660 -10.976 -1.073 1.00 10.00 C ATOM 369 C6 DC B 12 -5.711 -11.682 -1.716 1.00 10.00 C ATOM 0 H5' DC B 12 -2.078 -12.570 -5.451 1.00 10.00 H new ATOM 0 H5'' DC B 12 -2.167 -14.284 -5.805 1.00 10.00 H new ATOM 0 H4' DC B 12 -1.943 -14.114 -3.544 1.00 10.00 H new ATOM 0 H3' DC B 12 -4.827 -14.757 -4.277 1.00 10.00 H new ATOM 0 H2' DC B 12 -5.517 -14.343 -2.048 1.00 10.00 H new ATOM 0 H2'' DC B 12 -4.123 -15.199 -1.420 1.00 10.00 H new ATOM 0 HO3' DC B 12 -4.296 -16.741 -3.454 1.00 10.00 H new ATOM 0 H1' DC B 12 -2.865 -13.203 -1.207 1.00 10.00 H new ATOM 0 H41 DC B 12 -8.034 -9.460 0.517 1.00 10.00 H new ATOM 0 H42 DC B 12 -6.961 -9.542 1.918 1.00 10.00 H new ATOM 0 H5 DC B 12 -7.572 -10.670 -1.563 1.00 10.00 H new ATOM 0 H6 DC B 12 -5.839 -11.879 -2.770 1.00 10.00 H new TER 382 DC B 12 HETATM 383 C ACE C 12 -1.077 14.981 -1.750 1.00 10.00 C HETATM 384 O ACE C 12 -1.771 15.242 -0.767 1.00 10.00 O HETATM 385 CH3 ACE C 12 -0.509 16.102 -2.611 1.00 10.00 C HETATM 0 H1 ACE C 12 0.579 16.044 -2.613 1.00 10.00 H new HETATM 0 H2 ACE C 12 -0.879 16.001 -3.631 1.00 10.00 H new HETATM 0 H3 ACE C 12 -0.820 17.065 -2.206 1.00 10.00 H new ATOM 389 N LYS C 13 -0.801 13.734 -2.151 1.00 10.00 N ATOM 390 CA LYS C 13 -1.338 12.502 -1.585 1.00 10.00 C ATOM 391 C LYS C 13 -0.494 11.300 -2.026 1.00 10.00 C ATOM 392 O LYS C 13 0.136 11.309 -3.084 1.00 10.00 O ATOM 393 CB LYS C 13 -2.829 12.325 -1.940 1.00 10.00 C ATOM 394 CG LYS C 13 -3.166 12.468 -3.436 1.00 10.00 C ATOM 395 CD LYS C 13 -4.644 12.171 -3.733 1.00 10.00 C ATOM 396 CE LYS C 13 -5.592 13.202 -3.111 1.00 10.00 C ATOM 397 NZ LYS C 13 -6.997 12.921 -3.459 1.00 10.00 N ATOM 0 H LYS C 13 -0.160 13.553 -2.923 1.00 10.00 H new ATOM 0 HA LYS C 13 -1.281 12.566 -0.498 1.00 10.00 H new ATOM 0 HB2 LYS C 13 -3.152 11.340 -1.603 1.00 10.00 H new ATOM 0 HB3 LYS C 13 -3.409 13.059 -1.381 1.00 10.00 H new ATOM 0 HG2 LYS C 13 -2.928 13.480 -3.764 1.00 10.00 H new ATOM 0 HG3 LYS C 13 -2.538 11.790 -4.014 1.00 10.00 H new ATOM 0 HD2 LYS C 13 -4.796 12.149 -4.812 1.00 10.00 H new ATOM 0 HD3 LYS C 13 -4.894 11.180 -3.355 1.00 10.00 H new ATOM 0 HE2 LYS C 13 -5.476 13.197 -2.027 1.00 10.00 H new ATOM 0 HE3 LYS C 13 -5.323 14.200 -3.456 1.00 10.00 H new ATOM 0 HZ1 LYS C 13 -7.613 13.637 -3.023 1.00 10.00 H new ATOM 0 HZ2 LYS C 13 -7.111 12.950 -4.492 1.00 10.00 H new ATOM 0 HZ3 LYS C 13 -7.260 11.978 -3.108 1.00 10.00 H new ATOM 411 N TRP C 14 -0.507 10.295 -1.143 1.00 10.00 N ATOM 412 CA TRP C 14 0.103 8.961 -1.158 1.00 10.00 C ATOM 413 C TRP C 14 1.222 8.721 -2.197 1.00 10.00 C ATOM 414 O TRP C 14 1.099 7.870 -3.077 1.00 10.00 O ATOM 415 CB TRP C 14 -1.013 7.892 -1.140 1.00 10.00 C ATOM 416 CG TRP C 14 -2.298 8.118 -1.899 1.00 10.00 C ATOM 417 CD1 TRP C 14 -3.524 7.819 -1.413 1.00 10.00 C ATOM 418 CD2 TRP C 14 -2.537 8.578 -3.270 1.00 10.00 C ATOM 419 NE1 TRP C 14 -4.480 8.045 -2.380 1.00 10.00 N ATOM 420 CE2 TRP C 14 -3.933 8.519 -3.543 1.00 10.00 C ATOM 421 CE3 TRP C 14 -1.726 9.018 -4.330 1.00 10.00 C ATOM 422 CZ2 TRP C 14 -4.497 8.896 -4.771 1.00 10.00 C ATOM 423 CZ3 TRP C 14 -2.268 9.364 -5.587 1.00 10.00 C ATOM 424 CH2 TRP C 14 -3.660 9.364 -5.792 1.00 10.00 C ATOM 0 H TRP C 14 -1.024 10.420 -0.272 1.00 10.00 H new ATOM 0 HA TRP C 14 0.686 8.873 -0.242 1.00 10.00 H new ATOM 0 HB2 TRP C 14 -0.577 6.965 -1.512 1.00 10.00 H new ATOM 0 HB3 TRP C 14 -1.280 7.722 -0.097 1.00 10.00 H new ATOM 0 HD1 TRP C 14 -3.724 7.457 -0.415 1.00 10.00 H new ATOM 0 HE1 TRP C 14 -5.477 7.879 -2.245 1.00 10.00 H new ATOM 0 HE3 TRP C 14 -0.659 9.094 -4.179 1.00 10.00 H new ATOM 0 HZ2 TRP C 14 -5.563 8.826 -4.927 1.00 10.00 H new ATOM 0 HZ3 TRP C 14 -1.608 9.631 -6.399 1.00 10.00 H new ATOM 0 HH2 TRP C 14 -4.077 9.720 -6.723 1.00 10.00 H new ATOM 435 N LYS C 15 2.332 9.463 -2.019 1.00 10.00 N ATOM 436 CA LYS C 15 3.625 9.468 -2.723 1.00 10.00 C ATOM 437 C LYS C 15 3.667 8.611 -4.005 1.00 10.00 C ATOM 438 O LYS C 15 4.045 7.439 -3.999 1.00 10.00 O ATOM 439 CB LYS C 15 4.727 9.092 -1.706 1.00 10.00 C ATOM 440 CG LYS C 15 6.170 9.487 -2.088 1.00 10.00 C ATOM 441 CD LYS C 15 6.899 8.590 -3.102 1.00 10.00 C ATOM 442 CE LYS C 15 7.037 7.143 -2.619 1.00 10.00 C ATOM 443 NZ LYS C 15 7.766 6.313 -3.596 1.00 10.00 N ATOM 0 H LYS C 15 2.341 10.165 -1.279 1.00 10.00 H new ATOM 0 HA LYS C 15 3.798 10.474 -3.105 1.00 10.00 H new ATOM 0 HB2 LYS C 15 4.485 9.558 -0.751 1.00 10.00 H new ATOM 0 HB3 LYS C 15 4.697 8.014 -1.551 1.00 10.00 H new ATOM 0 HG2 LYS C 15 6.148 10.501 -2.488 1.00 10.00 H new ATOM 0 HG3 LYS C 15 6.765 9.518 -1.175 1.00 10.00 H new ATOM 0 HD2 LYS C 15 6.357 8.603 -4.048 1.00 10.00 H new ATOM 0 HD3 LYS C 15 7.890 9.000 -3.297 1.00 10.00 H new ATOM 0 HE2 LYS C 15 7.561 7.126 -1.663 1.00 10.00 H new ATOM 0 HE3 LYS C 15 6.047 6.720 -2.448 1.00 10.00 H new ATOM 0 HZ1 LYS C 15 7.467 5.321 -3.501 1.00 10.00 H new ATOM 0 HZ2 LYS C 15 7.557 6.646 -4.559 1.00 10.00 H new ATOM 0 HZ3 LYS C 15 8.788 6.385 -3.419 1.00 10.00 H new HETATM 457 NA HSE C 16 3.302 9.253 -5.119 1.00 10.00 N HETATM 458 C1 HSE C 16 3.527 8.904 -6.506 1.00 10.00 C HETATM 459 C2 HSE C 16 5.004 9.053 -6.885 1.00 10.00 C HETATM 460 C3 HSE C 16 2.671 9.849 -7.351 1.00 10.00 C HETATM 461 O1 HSE C 16 5.774 9.771 -6.248 1.00 10.00 O HETATM 462 C4 HSE C 16 1.219 9.378 -7.406 1.00 10.00 C HETATM 463 O3 HSE C 16 1.045 8.649 -8.608 1.00 10.00 O HETATM 0 H42 HSE C 16 0.987 8.753 -6.543 1.00 10.00 H new HETATM 0 H41 HSE C 16 0.540 10.230 -7.374 1.00 10.00 H new HETATM 0 H32 HSE C 16 2.714 10.855 -6.933 1.00 10.00 H new HETATM 0 H31 HSE C 16 3.076 9.906 -8.361 1.00 10.00 H new HETATM 0 H1 HSE C 16 3.256 7.862 -6.678 1.00 10.00 H new ATOM 470 N ALA C 17 5.361 8.349 -7.964 1.00 10.00 N ATOM 471 CA ALA C 17 6.711 8.115 -8.473 1.00 10.00 C ATOM 472 C ALA C 17 7.699 7.797 -7.346 1.00 10.00 C ATOM 473 O ALA C 17 7.544 6.817 -6.616 1.00 10.00 O ATOM 474 CB ALA C 17 6.674 6.997 -9.520 1.00 10.00 C ATOM 0 HA ALA C 17 7.068 9.031 -8.945 1.00 10.00 H new ATOM 0 HB1 ALA C 17 7.680 6.821 -9.901 1.00 10.00 H new ATOM 0 HB2 ALA C 17 6.294 6.083 -9.063 1.00 10.00 H new ATOM 0 HB3 ALA C 17 6.021 7.290 -10.342 1.00 10.00 H new TER 480 ALA C 17