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= -0.962 (180deg=-0.962) USER MOD Single : B 7 DC O5' : rot 180:sc= 0 USER MOD Single : B 9 DT C7 :methyl 150:sc= -1.74 (180deg=-1.74) 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+ -172:sc= 0.604 (180deg=0.51) USER MOD ----------------------------------------------------------------- ATOM 1 O5' DG A 1 -2.929 -6.041 10.303 1.00 10.00 O ATOM 2 C5' DG A 1 -2.043 -5.342 9.452 1.00 10.00 C ATOM 3 C4' DG A 1 -1.076 -6.305 8.745 1.00 10.00 C ATOM 4 O4' DG A 1 -1.787 -7.147 7.863 1.00 10.00 O ATOM 5 C3' DG A 1 -0.050 -5.546 7.890 1.00 10.00 C ATOM 6 O3' DG A 1 1.184 -6.252 7.883 1.00 10.00 O ATOM 7 C2' DG A 1 -0.767 -5.482 6.560 1.00 10.00 C ATOM 8 C1' DG A 1 -1.331 -6.884 6.556 1.00 10.00 C ATOM 9 N9 DG A 1 -2.482 -7.009 5.656 1.00 10.00 N ATOM 10 C8 DG A 1 -3.526 -6.141 5.639 1.00 10.00 C ATOM 11 N7 DG A 1 -4.535 -6.513 4.910 1.00 10.00 N ATOM 12 C5 DG A 1 -4.107 -7.723 4.372 1.00 10.00 C ATOM 13 C6 DG A 1 -4.794 -8.625 3.502 1.00 10.00 C ATOM 14 O6 DG A 1 -5.965 -8.573 3.131 1.00 10.00 O ATOM 15 N1 DG A 1 -3.978 -9.661 3.057 1.00 10.00 N ATOM 16 C2 DG A 1 -2.686 -9.877 3.504 1.00 10.00 C ATOM 17 N2 DG A 1 -2.005 -10.865 2.921 1.00 10.00 N ATOM 18 N3 DG A 1 -2.080 -9.106 4.426 1.00 10.00 N ATOM 19 C4 DG A 1 -2.828 -8.026 4.796 1.00 10.00 C ATOM 0 H5' DG A 1 -1.476 -4.614 10.032 1.00 10.00 H new ATOM 0 H5'' DG A 1 -2.613 -4.784 8.709 1.00 10.00 H new ATOM 0 H4' DG A 1 -0.572 -6.873 9.527 1.00 10.00 H new ATOM 0 H3' DG A 1 0.237 -4.552 8.233 1.00 10.00 H new ATOM 0 H2' DG A 1 -1.539 -4.713 6.530 1.00 10.00 H new ATOM 0 H2'' DG A 1 -0.095 -5.292 5.723 1.00 10.00 H new ATOM 0 HO5' DG A 1 -3.532 -5.405 10.741 1.00 10.00 H new ATOM 0 H1' DG A 1 -0.557 -7.575 6.223 1.00 10.00 H new ATOM 0 H8 DG A 1 -3.518 -5.212 6.190 1.00 10.00 H new ATOM 0 H1 DG A 1 -4.356 -10.301 2.358 1.00 10.00 H new ATOM 0 H21 DG A 1 -1.049 -11.067 3.213 1.00 10.00 H new ATOM 0 H22 DG A 1 -2.441 -11.419 2.184 1.00 10.00 H new ATOM 32 P DC A 2 2.553 -5.626 7.296 1.00 10.00 P ATOM 33 OP1 DC A 2 3.652 -5.974 8.226 1.00 10.00 O ATOM 34 OP2 DC A 2 2.330 -4.208 6.933 1.00 10.00 O ATOM 35 O5' DC A 2 2.752 -6.447 5.930 1.00 10.00 O ATOM 36 C5' DC A 2 3.420 -7.698 5.896 1.00 10.00 C ATOM 37 C4' DC A 2 3.622 -8.130 4.440 1.00 10.00 C ATOM 38 O4' DC A 2 2.378 -8.525 3.890 1.00 10.00 O ATOM 39 C3' DC A 2 4.262 -7.015 3.605 1.00 10.00 C ATOM 40 O3' DC A 2 5.405 -7.490 2.889 1.00 10.00 O ATOM 41 C2' DC A 2 3.085 -6.617 2.772 1.00 10.00 C ATOM 42 C1' DC A 2 2.233 -7.874 2.654 1.00 10.00 C ATOM 43 N1 DC A 2 0.802 -7.578 2.426 1.00 10.00 N ATOM 44 C2 DC A 2 0.080 -8.205 1.397 1.00 10.00 C ATOM 45 O2 DC A 2 0.572 -9.086 0.697 1.00 10.00 O ATOM 46 N3 DC A 2 -1.208 -7.808 1.170 1.00 10.00 N ATOM 47 C4 DC A 2 -1.732 -6.794 1.864 1.00 10.00 C ATOM 48 N4 DC A 2 -2.992 -6.410 1.703 1.00 10.00 N ATOM 49 C5 DC A 2 -0.973 -6.088 2.833 1.00 10.00 C ATOM 50 C6 DC A 2 0.252 -6.553 3.134 1.00 10.00 C ATOM 0 H5' DC A 2 2.838 -8.448 6.432 1.00 10.00 H new ATOM 0 H5'' DC A 2 4.383 -7.622 6.401 1.00 10.00 H new ATOM 0 H4' DC A 2 4.309 -8.976 4.420 1.00 10.00 H new ATOM 0 H3' DC A 2 4.691 -6.174 4.149 1.00 10.00 H new ATOM 0 H2' DC A 2 2.527 -5.806 3.241 1.00 10.00 H new ATOM 0 H2'' DC A 2 3.400 -6.262 1.791 1.00 10.00 H new ATOM 0 H1' DC A 2 2.557 -8.471 1.801 1.00 10.00 H new ATOM 0 H41 DC A 2 -3.362 -5.632 2.249 1.00 10.00 H new ATOM 0 H42 DC A 2 -3.591 -6.893 1.033 1.00 10.00 H new ATOM 0 H5 DC A 2 -1.367 -5.205 3.314 1.00 10.00 H new ATOM 0 H6 DC A 2 0.807 -6.108 3.947 1.00 10.00 H new ATOM 62 P DT A 3 6.239 -6.618 1.795 1.00 10.00 P ATOM 63 OP1 DT A 3 7.542 -7.284 1.585 1.00 10.00 O ATOM 64 OP2 DT A 3 6.214 -5.186 2.174 1.00 10.00 O ATOM 65 O5' DT A 3 5.373 -6.775 0.449 1.00 10.00 O ATOM 66 C5' DT A 3 5.191 -8.033 -0.179 1.00 10.00 C ATOM 67 C4' DT A 3 4.315 -7.894 -1.434 1.00 10.00 C ATOM 68 O4' DT A 3 2.956 -7.635 -1.126 1.00 10.00 O ATOM 69 C3' DT A 3 4.761 -6.752 -2.352 1.00 10.00 C ATOM 70 O3' DT A 3 4.920 -7.279 -3.661 1.00 10.00 O ATOM 71 C2' DT A 3 3.715 -5.683 -2.198 1.00 10.00 C ATOM 72 C1' DT A 3 2.510 -6.542 -1.919 1.00 10.00 C ATOM 73 N1 DT A 3 1.433 -5.828 -1.207 1.00 10.00 N ATOM 74 C2 DT A 3 0.120 -5.878 -1.660 1.00 10.00 C ATOM 75 O2 DT A 3 -0.216 -6.504 -2.661 1.00 10.00 O ATOM 76 N3 DT A 3 -0.804 -5.165 -0.904 1.00 10.00 N ATOM 77 C4 DT A 3 -0.534 -4.393 0.221 1.00 10.00 C ATOM 78 O4 DT A 3 -1.462 -3.815 0.785 1.00 10.00 O ATOM 79 C5 DT A 3 0.874 -4.390 0.606 1.00 10.00 C ATOM 80 C7 DT A 3 1.411 -3.591 1.769 1.00 10.00 C ATOM 81 C6 DT A 3 1.769 -5.106 -0.105 1.00 10.00 C ATOM 0 H5' DT A 3 4.726 -8.729 0.519 1.00 10.00 H new ATOM 0 H5'' DT A 3 6.160 -8.453 -0.451 1.00 10.00 H new ATOM 0 H4' DT A 3 4.427 -8.856 -1.933 1.00 10.00 H new ATOM 0 H3' DT A 3 5.725 -6.305 -2.110 1.00 10.00 H new ATOM 0 H2' DT A 3 3.937 -4.996 -1.381 1.00 10.00 H new ATOM 0 H2'' DT A 3 3.599 -5.080 -3.098 1.00 10.00 H new ATOM 0 H1' DT A 3 2.083 -6.860 -2.870 1.00 10.00 H new ATOM 0 H3 DT A 3 -1.777 -5.213 -1.205 1.00 10.00 H new ATOM 0 H71 DT A 3 2.274 -4.103 2.194 1.00 10.00 H new ATOM 0 H72 DT A 3 1.710 -2.601 1.423 1.00 10.00 H new ATOM 0 H73 DT A 3 0.637 -3.491 2.530 1.00 10.00 H new ATOM 0 H6 DT A 3 2.800 -5.106 0.216 1.00 10.00 H new ATOM 94 P DA A 4 5.874 -6.590 -4.760 1.00 10.00 P ATOM 95 OP1 DA A 4 6.129 -7.573 -5.839 1.00 10.00 O ATOM 96 OP2 DA A 4 7.021 -5.969 -4.057 1.00 10.00 O ATOM 97 O5' DA A 4 4.919 -5.416 -5.311 1.00 10.00 O ATOM 98 C5' DA A 4 4.132 -5.543 -6.483 1.00 10.00 C ATOM 99 C4' DA A 4 3.464 -4.207 -6.853 1.00 10.00 C ATOM 100 O4' DA A 4 2.260 -4.037 -6.137 1.00 10.00 O ATOM 101 C3' DA A 4 4.374 -2.983 -6.596 1.00 10.00 C ATOM 102 O3' DA A 4 4.993 -2.281 -7.677 1.00 10.00 O ATOM 103 C2' DA A 4 3.456 -2.078 -5.797 1.00 10.00 C ATOM 104 C1' DA A 4 2.044 -2.662 -5.915 1.00 10.00 C ATOM 105 N9 DA A 4 1.226 -2.617 -4.698 1.00 10.00 N ATOM 106 C8 DA A 4 1.719 -2.749 -3.449 1.00 10.00 C ATOM 107 N7 DA A 4 0.838 -2.669 -2.494 1.00 10.00 N ATOM 108 C5 DA A 4 -0.364 -2.497 -3.190 1.00 10.00 C ATOM 109 C6 DA A 4 -1.706 -2.288 -2.788 1.00 10.00 C ATOM 110 N6 DA A 4 -2.101 -2.189 -1.519 1.00 10.00 N ATOM 111 N1 DA A 4 -2.651 -2.118 -3.726 1.00 10.00 N ATOM 112 C2 DA A 4 -2.298 -2.152 -5.006 1.00 10.00 C ATOM 113 N3 DA A 4 -1.081 -2.331 -5.529 1.00 10.00 N ATOM 114 C4 DA A 4 -0.140 -2.496 -4.551 1.00 10.00 C ATOM 0 H5' DA A 4 3.367 -6.305 -6.330 1.00 10.00 H new ATOM 0 H5'' DA A 4 4.757 -5.881 -7.309 1.00 10.00 H new ATOM 0 H4' DA A 4 3.266 -4.258 -7.924 1.00 10.00 H new ATOM 0 H3' DA A 4 5.288 -3.339 -6.121 1.00 10.00 H new ATOM 0 H2' DA A 4 3.770 -2.033 -4.754 1.00 10.00 H new ATOM 0 H2'' DA A 4 3.486 -1.059 -6.183 1.00 10.00 H new ATOM 0 H1' DA A 4 1.518 -2.088 -6.678 1.00 10.00 H new ATOM 0 H8 DA A 4 2.769 -2.910 -3.255 1.00 10.00 H new ATOM 0 H61 DA A 4 -3.086 -2.038 -1.302 1.00 10.00 H new ATOM 0 H62 DA A 4 -1.418 -2.264 -0.765 1.00 10.00 H new ATOM 0 H2 DA A 4 -3.099 -2.017 -5.717 1.00 10.00 H new ATOM 126 P DC A 5 4.589 -2.351 -9.244 1.00 10.00 P ATOM 127 OP1 DC A 5 4.490 -3.763 -9.673 1.00 10.00 O ATOM 128 OP2 DC A 5 5.502 -1.440 -9.973 1.00 10.00 O ATOM 129 O5' DC A 5 3.115 -1.699 -9.226 1.00 10.00 O ATOM 130 C5' DC A 5 2.963 -0.312 -9.024 1.00 10.00 C ATOM 131 C4' DC A 5 1.503 0.134 -9.089 1.00 10.00 C ATOM 132 O4' DC A 5 0.751 -0.294 -7.958 1.00 10.00 O ATOM 133 C3' DC A 5 1.460 1.649 -9.129 1.00 10.00 C ATOM 134 O3' DC A 5 0.611 2.086 -10.192 1.00 10.00 O ATOM 135 C2' DC A 5 1.009 2.018 -7.751 1.00 10.00 C ATOM 136 C1' DC A 5 0.153 0.847 -7.364 1.00 10.00 C ATOM 137 N1 DC A 5 0.038 0.796 -5.902 1.00 10.00 N ATOM 138 C2 DC A 5 -1.194 1.047 -5.291 1.00 10.00 C ATOM 139 O2 DC A 5 -2.199 1.314 -5.946 1.00 10.00 O ATOM 140 N3 DC A 5 -1.264 0.989 -3.935 1.00 10.00 N ATOM 141 C4 DC A 5 -0.180 0.706 -3.208 1.00 10.00 C ATOM 142 N4 DC A 5 -0.350 0.596 -1.894 1.00 10.00 N ATOM 143 C5 DC A 5 1.112 0.498 -3.821 1.00 10.00 C ATOM 144 C6 DC A 5 1.169 0.597 -5.170 1.00 10.00 C ATOM 0 H5' DC A 5 3.538 0.226 -9.778 1.00 10.00 H new ATOM 0 H5'' DC A 5 3.379 -0.042 -8.053 1.00 10.00 H new ATOM 0 H4' DC A 5 1.064 -0.314 -9.981 1.00 10.00 H new ATOM 0 H3' DC A 5 2.409 2.138 -9.352 1.00 10.00 H new ATOM 0 H2' DC A 5 1.850 2.148 -7.070 1.00 10.00 H new ATOM 0 H2'' DC A 5 0.446 2.952 -7.745 1.00 10.00 H new ATOM 0 H1' DC A 5 -0.874 0.913 -7.724 1.00 10.00 H new ATOM 0 H41 DC A 5 0.446 0.381 -1.293 1.00 10.00 H new ATOM 0 H42 DC A 5 -1.276 0.727 -1.487 1.00 10.00 H new ATOM 0 H5 DC A 5 1.989 0.275 -3.232 1.00 10.00 H new ATOM 0 H6 DC A 5 2.122 0.517 -5.671 1.00 10.00 H new HETATM 156 P1 PGN A 6 0.840 9.232 -8.652 1.00 10.00 P HETATM 157 O4P PGN A 6 0.436 10.565 -8.146 1.00 10.00 O HETATM 158 O5P PGN A 6 1.106 9.069 -10.099 1.00 10.00 O HETATM 159 P PGN A 6 0.309 3.644 -10.531 1.00 10.00 P HETATM 160 OP1 PGN A 6 -0.217 3.707 -11.913 1.00 10.00 O HETATM 161 OP2 PGN A 6 1.505 4.440 -10.173 1.00 10.00 O HETATM 162 O5' PGN A 6 -0.901 4.007 -9.513 1.00 10.00 O HETATM 163 C5' PGN A 6 -1.759 5.131 -9.673 1.00 10.00 C HETATM 164 C4' PGN A 6 -1.581 6.151 -8.535 1.00 10.00 C HETATM 165 O4' PGN A 6 -1.859 5.563 -7.278 1.00 10.00 O HETATM 166 C3' PGN A 6 -0.193 6.791 -8.504 1.00 10.00 C HETATM 167 O3' PGN A 6 -0.312 8.182 -8.242 1.00 10.00 O HETATM 168 C2' PGN A 6 0.390 6.079 -7.289 1.00 10.00 C HETATM 169 C1' PGN A 6 -0.835 5.975 -6.409 1.00 10.00 C HETATM 170 N9 PGN A 6 -0.695 5.075 -5.247 1.00 10.00 N HETATM 171 C8 PGN A 6 0.430 4.411 -4.878 1.00 10.00 C HETATM 172 N7 PGN A 6 0.423 3.925 -3.673 1.00 10.00 N HETATM 173 C5 PGN A 6 -0.851 4.248 -3.215 1.00 10.00 C HETATM 174 C6 PGN A 6 -1.456 4.000 -1.942 1.00 10.00 C HETATM 175 O6 PGN A 6 -0.951 3.486 -0.947 1.00 10.00 O HETATM 176 N1 PGN A 6 -2.778 4.428 -1.888 1.00 10.00 N HETATM 177 C2 PGN A 6 -3.441 5.042 -2.930 1.00 10.00 C HETATM 178 N2 PGN A 6 -4.708 5.380 -2.692 1.00 10.00 N HETATM 179 N3 PGN A 6 -2.861 5.335 -4.110 1.00 10.00 N HETATM 180 C4 PGN A 6 -1.568 4.906 -4.194 1.00 10.00 C HETATM 0 HN22 PGN A 6 -5.259 5.838 -3.418 1.00 10.00 H new HETATM 0 HN21 PGN A 6 -5.127 5.181 -1.784 1.00 10.00 H new HETATM 0 H5'' PGN A 6 -1.553 5.613 -10.629 1.00 10.00 H new HETATM 0 H2'' PGN A 6 0.803 5.102 -7.541 1.00 10.00 H new HETATM 0 HN1 PGN A 6 -3.292 4.278 -1.020 1.00 10.00 H new HETATM 0 H8 PGN A 6 1.282 4.293 -5.548 1.00 10.00 H new HETATM 0 H5' PGN A 6 -2.796 4.796 -9.702 1.00 10.00 H new HETATM 0 H4' PGN A 6 -2.299 6.946 -8.738 1.00 10.00 H new HETATM 0 H3' PGN A 6 0.388 6.702 -9.422 1.00 10.00 H new HETATM 0 H2' PGN A 6 1.190 6.651 -6.819 1.00 10.00 H new HETATM 0 H1' PGN A 6 -1.038 6.935 -5.933 1.00 10.00 H new TER 192 PGN A 6 ATOM 193 O5' DC B 7 -6.988 6.923 6.281 1.00 10.00 O ATOM 194 C5' DC B 7 -7.635 5.776 5.769 1.00 10.00 C ATOM 195 C4' DC B 7 -8.164 6.029 4.351 1.00 10.00 C ATOM 196 O4' DC B 7 -7.090 6.263 3.441 1.00 10.00 O ATOM 197 C3' DC B 7 -8.943 4.809 3.834 1.00 10.00 C ATOM 198 O3' DC B 7 -10.187 5.147 3.209 1.00 10.00 O ATOM 199 C2' DC B 7 -7.889 4.086 3.029 1.00 10.00 C ATOM 200 C1' DC B 7 -6.979 5.183 2.529 1.00 10.00 C ATOM 201 N1 DC B 7 -5.574 4.738 2.393 1.00 10.00 N ATOM 202 C2 DC B 7 -4.937 4.826 1.146 1.00 10.00 C ATOM 203 O2 DC B 7 -5.466 5.375 0.179 1.00 10.00 O ATOM 204 N3 DC B 7 -3.699 4.266 1.010 1.00 10.00 N ATOM 205 C4 DC B 7 -3.137 3.592 2.022 1.00 10.00 C ATOM 206 N4 DC B 7 -1.935 3.053 1.842 1.00 10.00 N ATOM 207 C5 DC B 7 -3.798 3.453 3.284 1.00 10.00 C ATOM 208 C6 DC B 7 -4.979 4.078 3.438 1.00 10.00 C ATOM 0 H5' DC B 7 -8.460 5.497 6.424 1.00 10.00 H new ATOM 0 H5'' DC B 7 -6.939 4.937 5.757 1.00 10.00 H new ATOM 0 H4' DC B 7 -8.813 6.903 4.406 1.00 10.00 H new ATOM 0 H3' DC B 7 -9.348 4.145 4.597 1.00 10.00 H new ATOM 0 H2' DC B 7 -7.345 3.367 3.642 1.00 10.00 H new ATOM 0 H2'' DC B 7 -8.332 3.530 2.203 1.00 10.00 H new ATOM 0 HO5' DC B 7 -6.661 6.738 7.186 1.00 10.00 H new ATOM 0 H1' DC B 7 -7.284 5.484 1.527 1.00 10.00 H new ATOM 0 H41 DC B 7 -1.489 2.536 2.600 1.00 10.00 H new ATOM 0 H42 DC B 7 -1.459 3.157 0.946 1.00 10.00 H new ATOM 0 H5 DC B 7 -3.365 2.868 4.082 1.00 10.00 H new ATOM 0 H6 DC B 7 -5.467 4.060 4.401 1.00 10.00 H new ATOM 221 P DG B 8 -10.395 6.056 1.871 1.00 10.00 P ATOM 222 OP1 DG B 8 -9.455 7.199 1.862 1.00 10.00 O ATOM 223 OP2 DG B 8 -11.848 6.310 1.724 1.00 10.00 O ATOM 224 O5' DG B 8 -9.950 4.996 0.748 1.00 10.00 O ATOM 225 C5' DG B 8 -10.352 5.072 -0.606 1.00 10.00 C ATOM 226 C4' DG B 8 -10.080 3.714 -1.270 1.00 10.00 C ATOM 227 O4' DG B 8 -8.688 3.438 -1.220 1.00 10.00 O ATOM 228 C3' DG B 8 -10.821 2.579 -0.535 1.00 10.00 C ATOM 229 O3' DG B 8 -11.432 1.634 -1.375 1.00 10.00 O ATOM 230 C2' DG B 8 -9.697 1.826 0.134 1.00 10.00 C ATOM 231 C1' DG B 8 -8.525 2.097 -0.821 1.00 10.00 C ATOM 232 N9 DG B 8 -7.163 1.867 -0.277 1.00 10.00 N ATOM 233 C8 DG B 8 -6.783 1.491 0.985 1.00 10.00 C ATOM 234 N7 DG B 8 -5.512 1.255 1.130 1.00 10.00 N ATOM 235 C5 DG B 8 -4.998 1.420 -0.152 1.00 10.00 C ATOM 236 C6 DG B 8 -3.680 1.167 -0.658 1.00 10.00 C ATOM 237 O6 DG B 8 -2.689 0.788 -0.041 1.00 10.00 O ATOM 238 N1 DG B 8 -3.579 1.353 -2.034 1.00 10.00 N ATOM 239 C2 DG B 8 -4.649 1.734 -2.834 1.00 10.00 C ATOM 240 N2 DG B 8 -4.438 1.863 -4.144 1.00 10.00 N ATOM 241 N3 DG B 8 -5.888 1.967 -2.365 1.00 10.00 N ATOM 242 C4 DG B 8 -6.002 1.790 -1.019 1.00 10.00 C ATOM 0 H5' DG B 8 -9.805 5.862 -1.120 1.00 10.00 H new ATOM 0 H5'' DG B 8 -11.411 5.322 -0.674 1.00 10.00 H new ATOM 0 H4' DG B 8 -10.432 3.765 -2.300 1.00 10.00 H new ATOM 0 H3' DG B 8 -11.603 3.010 0.090 1.00 10.00 H new ATOM 0 H2' DG B 8 -9.499 2.196 1.140 1.00 10.00 H new ATOM 0 H2'' DG B 8 -9.914 0.762 0.223 1.00 10.00 H new ATOM 0 H1' DG B 8 -8.570 1.377 -1.638 1.00 10.00 H new ATOM 0 H8 DG B 8 -7.487 1.398 1.799 1.00 10.00 H new ATOM 0 H1 DG B 8 -2.673 1.202 -2.478 1.00 10.00 H new ATOM 0 H21 DG B 8 -5.203 2.141 -4.759 1.00 10.00 H new ATOM 0 H22 DG B 8 -3.512 1.683 -4.531 1.00 10.00 H new ATOM 254 P DT B 9 -12.836 1.889 -2.097 1.00 10.00 P ATOM 255 OP1 DT B 9 -12.935 3.310 -2.507 1.00 10.00 O ATOM 256 OP2 DT B 9 -13.906 1.259 -1.293 1.00 10.00 O ATOM 257 O5' DT B 9 -12.537 0.993 -3.385 1.00 10.00 O ATOM 258 C5' DT B 9 -11.463 1.305 -4.254 1.00 10.00 C ATOM 259 C4' DT B 9 -10.483 0.151 -4.431 1.00 10.00 C ATOM 260 O4' DT B 9 -9.319 0.166 -3.660 1.00 10.00 O ATOM 261 C3' DT B 9 -11.059 -1.259 -4.484 1.00 10.00 C ATOM 262 O3' DT B 9 -11.331 -1.640 -5.815 1.00 10.00 O ATOM 263 C2' DT B 9 -9.883 -1.976 -3.874 1.00 10.00 C ATOM 264 C1' DT B 9 -8.689 -1.052 -4.038 1.00 10.00 C ATOM 265 N1 DT B 9 -7.575 -1.330 -3.131 1.00 10.00 N ATOM 266 C2 DT B 9 -6.251 -1.503 -3.550 1.00 10.00 C ATOM 267 O2 DT B 9 -5.911 -1.521 -4.732 1.00 10.00 O ATOM 268 N3 DT B 9 -5.314 -1.652 -2.527 1.00 10.00 N ATOM 269 C4 DT B 9 -5.613 -1.666 -1.155 1.00 10.00 C ATOM 270 O4 DT B 9 -4.726 -1.777 -0.320 1.00 10.00 O ATOM 271 C5 DT B 9 -7.027 -1.518 -0.856 1.00 10.00 C ATOM 272 C7 DT B 9 -7.641 -1.518 0.505 1.00 10.00 C ATOM 273 C6 DT B 9 -7.918 -1.339 -1.834 1.00 10.00 C ATOM 0 H5' DT B 9 -10.928 2.171 -3.865 1.00 10.00 H new ATOM 0 H5'' DT B 9 -11.862 1.588 -5.228 1.00 10.00 H new ATOM 0 H4' DT B 9 -10.183 0.404 -5.448 1.00 10.00 H new ATOM 0 H3' DT B 9 -12.013 -1.436 -3.987 1.00 10.00 H new ATOM 0 H2' DT B 9 -10.064 -2.194 -2.822 1.00 10.00 H new ATOM 0 H2'' DT B 9 -9.708 -2.930 -4.372 1.00 10.00 H new ATOM 0 H1' DT B 9 -8.225 -1.109 -5.023 1.00 10.00 H new ATOM 0 H3 DT B 9 -4.336 -1.759 -2.797 1.00 10.00 H new ATOM 0 H71 DT B 9 -8.536 -0.896 0.500 1.00 10.00 H new ATOM 0 H72 DT B 9 -7.908 -2.537 0.783 1.00 10.00 H new ATOM 0 H73 DT B 9 -6.927 -1.120 1.226 1.00 10.00 H new ATOM 0 H6 DT B 9 -8.956 -1.196 -1.571 1.00 10.00 H new ATOM 286 P DA B 10 -11.999 -3.055 -6.182 1.00 10.00 P ATOM 287 OP1 DA B 10 -12.677 -2.928 -7.491 1.00 10.00 O ATOM 288 OP2 DA B 10 -12.754 -3.574 -5.020 1.00 10.00 O ATOM 289 O5' DA B 10 -10.684 -3.966 -6.371 1.00 10.00 O ATOM 290 C5' DA B 10 -9.746 -3.672 -7.387 1.00 10.00 C ATOM 291 C4' DA B 10 -8.567 -4.638 -7.328 1.00 10.00 C ATOM 292 O4' DA B 10 -7.664 -4.346 -6.276 1.00 10.00 O ATOM 293 C3' DA B 10 -8.992 -6.106 -7.215 1.00 10.00 C ATOM 294 O3' DA B 10 -8.577 -6.786 -8.388 1.00 10.00 O ATOM 295 C2' DA B 10 -8.272 -6.510 -5.948 1.00 10.00 C ATOM 296 C1' DA B 10 -7.093 -5.568 -5.854 1.00 10.00 C ATOM 297 N9 DA B 10 -6.657 -5.386 -4.465 1.00 10.00 N ATOM 298 C8 DA B 10 -7.470 -4.931 -3.484 1.00 10.00 C ATOM 299 N7 DA B 10 -6.878 -4.649 -2.356 1.00 10.00 N ATOM 300 C5 DA B 10 -5.550 -5.016 -2.605 1.00 10.00 C ATOM 301 C6 DA B 10 -4.362 -4.995 -1.826 1.00 10.00 C ATOM 302 N6 DA B 10 -4.218 -4.570 -0.567 1.00 10.00 N ATOM 303 N1 DA B 10 -3.257 -5.524 -2.352 1.00 10.00 N ATOM 304 C2 DA B 10 -3.285 -6.044 -3.566 1.00 10.00 C ATOM 305 N3 DA B 10 -4.297 -6.085 -4.432 1.00 10.00 N ATOM 306 C4 DA B 10 -5.420 -5.529 -3.884 1.00 10.00 C ATOM 0 H5' DA B 10 -9.390 -2.648 -7.275 1.00 10.00 H new ATOM 0 H5'' DA B 10 -10.227 -3.737 -8.363 1.00 10.00 H new ATOM 0 H4' DA B 10 -8.060 -4.493 -8.282 1.00 10.00 H new ATOM 0 H3' DA B 10 -10.059 -6.321 -7.151 1.00 10.00 H new ATOM 0 H2' DA B 10 -8.922 -6.418 -5.078 1.00 10.00 H new ATOM 0 H2'' DA B 10 -7.945 -7.549 -5.993 1.00 10.00 H new ATOM 0 H1' DA B 10 -6.233 -5.923 -6.422 1.00 10.00 H new ATOM 0 H8 DA B 10 -8.534 -4.810 -3.625 1.00 10.00 H new ATOM 0 H61 DA B 10 -3.303 -4.608 -0.117 1.00 10.00 H new ATOM 0 H62 DA B 10 -5.023 -4.207 -0.056 1.00 10.00 H new ATOM 0 H2 DA B 10 -2.364 -6.497 -3.902 1.00 10.00 H new ATOM 318 P DG B 11 -8.995 -8.316 -8.716 1.00 10.00 P ATOM 319 OP1 DG B 11 -8.854 -8.527 -10.175 1.00 10.00 O ATOM 320 OP2 DG B 11 -10.286 -8.620 -8.054 1.00 10.00 O ATOM 321 O5' DG B 11 -7.835 -9.121 -7.967 1.00 10.00 O ATOM 322 C5' DG B 11 -6.492 -9.006 -8.391 1.00 10.00 C ATOM 323 C4' DG B 11 -5.554 -9.712 -7.419 1.00 10.00 C ATOM 324 O4' DG B 11 -5.402 -9.025 -6.214 1.00 10.00 O ATOM 325 C3' DG B 11 -5.941 -11.151 -7.087 1.00 10.00 C ATOM 326 O3' DG B 11 -4.843 -11.987 -7.413 1.00 10.00 O ATOM 327 C2' DG B 11 -6.281 -11.058 -5.618 1.00 10.00 C ATOM 328 C1' DG B 11 -5.229 -10.035 -5.255 1.00 10.00 C ATOM 329 N9 DG B 11 -5.461 -9.408 -3.964 1.00 10.00 N ATOM 330 C8 DG B 11 -6.626 -8.817 -3.617 1.00 10.00 C ATOM 331 N7 DG B 11 -6.624 -8.266 -2.438 1.00 10.00 N ATOM 332 C5 DG B 11 -5.305 -8.444 -2.017 1.00 10.00 C ATOM 333 C6 DG B 11 -4.648 -7.978 -0.838 1.00 10.00 C ATOM 334 O6 DG B 11 -5.156 -7.416 0.127 1.00 10.00 O ATOM 335 N1 DG B 11 -3.264 -8.168 -0.881 1.00 10.00 N ATOM 336 C2 DG B 11 -2.631 -8.960 -1.823 1.00 10.00 C ATOM 337 N2 DG B 11 -1.341 -9.246 -1.617 1.00 10.00 N ATOM 338 N3 DG B 11 -3.252 -9.456 -2.909 1.00 10.00 N ATOM 339 C4 DG B 11 -4.575 -9.128 -2.962 1.00 10.00 C ATOM 0 H5' DG B 11 -6.219 -7.953 -8.467 1.00 10.00 H new ATOM 0 H5'' DG B 11 -6.382 -9.436 -9.386 1.00 10.00 H new ATOM 0 H4' DG B 11 -4.613 -9.728 -7.968 1.00 10.00 H new ATOM 0 H3' DG B 11 -6.778 -11.583 -7.635 1.00 10.00 H new ATOM 0 H2' DG B 11 -7.298 -10.713 -5.433 1.00 10.00 H new ATOM 0 H2'' DG B 11 -6.163 -12.003 -5.088 1.00 10.00 H new ATOM 0 H1' DG B 11 -4.249 -10.510 -5.219 1.00 10.00 H new ATOM 0 H8 DG B 11 -7.489 -8.803 -4.266 1.00 10.00 H new ATOM 0 H1 DG B 11 -2.690 -7.698 -0.181 1.00 10.00 H new ATOM 0 H21 DG B 11 -0.834 -9.826 -2.285 1.00 10.00 H new ATOM 0 H22 DG B 11 -0.864 -8.884 -0.792 1.00 10.00 H new ATOM 351 P DC B 12 -4.947 -13.589 -7.584 1.00 10.00 P ATOM 352 OP1 DC B 12 -4.173 -13.957 -8.791 1.00 10.00 O ATOM 353 OP2 DC B 12 -6.363 -14.014 -7.460 1.00 10.00 O ATOM 354 O5' DC B 12 -4.119 -14.094 -6.294 1.00 10.00 O ATOM 355 C5' DC B 12 -4.750 -14.704 -5.188 1.00 10.00 C ATOM 356 C4' DC B 12 -3.850 -14.625 -3.955 1.00 10.00 C ATOM 357 O4' DC B 12 -3.804 -13.290 -3.485 1.00 10.00 O ATOM 358 C3' DC B 12 -4.451 -15.456 -2.823 1.00 10.00 C ATOM 359 O3' DC B 12 -3.875 -16.745 -2.767 1.00 10.00 O ATOM 360 C2' DC B 12 -4.143 -14.658 -1.567 1.00 10.00 C ATOM 361 C1' DC B 12 -3.648 -13.301 -2.075 1.00 10.00 C ATOM 362 N1 DC B 12 -4.430 -12.251 -1.390 1.00 10.00 N ATOM 363 C2 DC B 12 -4.065 -11.835 -0.101 1.00 10.00 C ATOM 364 O2 DC B 12 -2.955 -12.082 0.373 1.00 10.00 O ATOM 365 N3 DC B 12 -4.987 -11.157 0.644 1.00 10.00 N ATOM 366 C4 DC B 12 -6.214 -10.906 0.164 1.00 10.00 C ATOM 367 N4 DC B 12 -7.060 -10.200 0.910 1.00 10.00 N ATOM 368 C5 DC B 12 -6.595 -11.320 -1.157 1.00 10.00 C ATOM 369 C6 DC B 12 -5.659 -11.952 -1.897 1.00 10.00 C ATOM 0 H5' DC B 12 -4.974 -15.746 -5.417 1.00 10.00 H new ATOM 0 H5'' DC B 12 -5.701 -14.211 -4.985 1.00 10.00 H new ATOM 0 H4' DC B 12 -2.860 -14.987 -4.233 1.00 10.00 H new ATOM 0 H3' DC B 12 -5.520 -15.623 -2.956 1.00 10.00 H new ATOM 0 H2' DC B 12 -5.029 -14.547 -0.942 1.00 10.00 H new ATOM 0 H2'' DC B 12 -3.385 -15.153 -0.960 1.00 10.00 H new ATOM 0 HO3' DC B 12 -4.279 -17.252 -2.032 1.00 10.00 H new ATOM 0 H1' DC B 12 -2.596 -13.117 -1.858 1.00 10.00 H new ATOM 0 H41 DC B 12 -7.998 -9.998 0.564 1.00 10.00 H new ATOM 0 H42 DC B 12 -6.770 -9.861 1.828 1.00 10.00 H new ATOM 0 H5 DC B 12 -7.587 -11.134 -1.542 1.00 10.00 H new ATOM 0 H6 DC B 12 -5.890 -12.227 -2.915 1.00 10.00 H new TER 382 DC B 12 HETATM 383 C ACE C 12 0.018 12.867 2.314 1.00 10.00 C HETATM 384 O ACE C 12 -1.192 13.050 2.492 1.00 10.00 O HETATM 385 CH3 ACE C 12 1.045 13.492 3.253 1.00 10.00 C HETATM 0 H1 ACE C 12 1.636 12.705 3.721 1.00 10.00 H new HETATM 0 H2 ACE C 12 1.703 14.151 2.686 1.00 10.00 H new HETATM 0 H3 ACE C 12 0.531 14.067 4.023 1.00 10.00 H new ATOM 389 N LYS C 13 0.535 12.141 1.313 1.00 10.00 N ATOM 390 CA LYS C 13 -0.194 11.612 0.157 1.00 10.00 C ATOM 391 C LYS C 13 0.566 10.410 -0.432 1.00 10.00 C ATOM 392 O LYS C 13 1.280 10.545 -1.430 1.00 10.00 O ATOM 393 CB LYS C 13 -0.445 12.757 -0.854 1.00 10.00 C ATOM 394 CG LYS C 13 -1.357 12.358 -2.021 1.00 10.00 C ATOM 395 CD LYS C 13 -1.791 13.593 -2.807 1.00 10.00 C ATOM 396 CE LYS C 13 -2.647 13.178 -4.002 1.00 10.00 C ATOM 397 NZ LYS C 13 -3.216 14.345 -4.701 1.00 10.00 N ATOM 0 H LYS C 13 1.525 11.895 1.289 1.00 10.00 H new ATOM 0 HA LYS C 13 -1.174 11.234 0.449 1.00 10.00 H new ATOM 0 HB2 LYS C 13 -0.890 13.603 -0.329 1.00 10.00 H new ATOM 0 HB3 LYS C 13 0.512 13.096 -1.251 1.00 10.00 H new ATOM 0 HG2 LYS C 13 -0.833 11.666 -2.680 1.00 10.00 H new ATOM 0 HG3 LYS C 13 -2.234 11.834 -1.642 1.00 10.00 H new ATOM 0 HD2 LYS C 13 -2.355 14.265 -2.161 1.00 10.00 H new ATOM 0 HD3 LYS C 13 -0.914 14.142 -3.150 1.00 10.00 H new ATOM 0 HE2 LYS C 13 -2.042 12.597 -4.698 1.00 10.00 H new ATOM 0 HE3 LYS C 13 -3.454 12.529 -3.663 1.00 10.00 H new ATOM 0 HZ1 LYS C 13 -3.790 14.022 -5.506 1.00 10.00 H new ATOM 0 HZ2 LYS C 13 -3.814 14.886 -4.044 1.00 10.00 H new ATOM 0 HZ3 LYS C 13 -2.446 14.952 -5.047 1.00 10.00 H new ATOM 411 N TRP C 14 0.408 9.259 0.239 1.00 10.00 N ATOM 412 CA TRP C 14 1.007 7.943 -0.007 1.00 10.00 C ATOM 413 C TRP C 14 2.406 8.022 -0.662 1.00 10.00 C ATOM 414 O TRP C 14 3.323 8.517 -0.002 1.00 10.00 O ATOM 415 CB TRP C 14 -0.035 6.976 -0.630 1.00 10.00 C ATOM 416 CG TRP C 14 -1.273 7.566 -1.256 1.00 10.00 C ATOM 417 CD1 TRP C 14 -2.535 7.432 -0.786 1.00 10.00 C ATOM 418 CD2 TRP C 14 -1.398 8.346 -2.484 1.00 10.00 C ATOM 419 NE1 TRP C 14 -3.417 8.035 -1.660 1.00 10.00 N ATOM 420 CE2 TRP C 14 -2.769 8.653 -2.701 1.00 10.00 C ATOM 421 CE3 TRP C 14 -0.488 8.812 -3.444 1.00 10.00 C ATOM 422 CZ2 TRP C 14 -3.216 9.409 -3.793 1.00 10.00 C ATOM 423 CZ3 TRP C 14 -0.927 9.520 -4.581 1.00 10.00 C ATOM 424 CH2 TRP C 14 -2.283 9.857 -4.737 1.00 10.00 C ATOM 0 H TRP C 14 -0.207 9.227 1.052 1.00 10.00 H new ATOM 0 HA TRP C 14 1.260 7.473 0.943 1.00 10.00 H new ATOM 0 HB2 TRP C 14 0.474 6.385 -1.392 1.00 10.00 H new ATOM 0 HB3 TRP C 14 -0.354 6.284 0.149 1.00 10.00 H new ATOM 0 HD1 TRP C 14 -2.809 6.931 0.131 1.00 10.00 H new ATOM 0 HE1 TRP C 14 -4.431 8.023 -1.546 1.00 10.00 H new ATOM 0 HE3 TRP C 14 0.567 8.625 -3.310 1.00 10.00 H new ATOM 0 HZ2 TRP C 14 -4.264 9.643 -3.905 1.00 10.00 H new ATOM 0 HZ3 TRP C 14 -0.214 9.807 -5.340 1.00 10.00 H new ATOM 0 HH2 TRP C 14 -2.602 10.456 -5.577 1.00 10.00 H new ATOM 435 N LYS C 15 2.606 7.523 -1.894 1.00 10.00 N ATOM 436 CA LYS C 15 3.909 7.379 -2.544 1.00 10.00 C ATOM 437 C LYS C 15 3.777 7.120 -4.054 1.00 10.00 C ATOM 438 O LYS C 15 2.959 6.320 -4.504 1.00 10.00 O ATOM 439 CB LYS C 15 4.774 6.283 -1.875 1.00 10.00 C ATOM 440 CG LYS C 15 4.344 4.809 -2.014 1.00 10.00 C ATOM 441 CD LYS C 15 3.093 4.436 -1.212 1.00 10.00 C ATOM 442 CE LYS C 15 2.884 2.922 -1.256 1.00 10.00 C ATOM 443 NZ LYS C 15 1.815 2.499 -0.336 1.00 10.00 N ATOM 0 H LYS C 15 1.836 7.200 -2.480 1.00 10.00 H new ATOM 0 HA LYS C 15 4.421 8.333 -2.415 1.00 10.00 H new ATOM 0 HB2 LYS C 15 5.785 6.371 -2.274 1.00 10.00 H new ATOM 0 HB3 LYS C 15 4.831 6.511 -0.811 1.00 10.00 H new ATOM 0 HG2 LYS C 15 4.163 4.594 -3.067 1.00 10.00 H new ATOM 0 HG3 LYS C 15 5.168 4.171 -1.695 1.00 10.00 H new ATOM 0 HD2 LYS C 15 3.199 4.768 -0.179 1.00 10.00 H new ATOM 0 HD3 LYS C 15 2.221 4.945 -1.623 1.00 10.00 H new ATOM 0 HE2 LYS C 15 2.633 2.617 -2.272 1.00 10.00 H new ATOM 0 HE3 LYS C 15 3.813 2.417 -0.992 1.00 10.00 H new ATOM 0 HZ1 LYS C 15 1.789 1.460 -0.288 1.00 10.00 H new ATOM 0 HZ2 LYS C 15 2.000 2.885 0.612 1.00 10.00 H new ATOM 0 HZ3 LYS C 15 0.900 2.852 -0.681 1.00 10.00 H new HETATM 457 NA HSE C 16 4.616 7.828 -4.813 1.00 10.00 N HETATM 458 C1 HSE C 16 4.680 8.031 -6.245 1.00 10.00 C HETATM 459 C2 HSE C 16 6.139 8.084 -6.729 1.00 10.00 C HETATM 460 C3 HSE C 16 4.006 9.378 -6.519 1.00 10.00 C HETATM 461 O1 HSE C 16 7.083 8.133 -5.941 1.00 10.00 O HETATM 462 C4 HSE C 16 2.494 9.181 -6.550 1.00 10.00 C HETATM 463 O3 HSE C 16 2.155 8.734 -7.852 1.00 10.00 O HETATM 0 H42 HSE C 16 2.186 8.452 -5.801 1.00 10.00 H new HETATM 0 H41 HSE C 16 1.980 10.114 -6.318 1.00 10.00 H new HETATM 0 H32 HSE C 16 4.276 10.098 -5.746 1.00 10.00 H new HETATM 0 H31 HSE C 16 4.352 9.785 -7.469 1.00 10.00 H new HETATM 0 H1 HSE C 16 4.189 7.212 -6.770 1.00 10.00 H new ATOM 470 N ALA C 17 6.292 8.128 -8.058 1.00 10.00 N ATOM 471 CA ALA C 17 7.506 8.468 -8.793 1.00 10.00 C ATOM 472 C ALA C 17 8.120 9.774 -8.270 1.00 10.00 C ATOM 473 O ALA C 17 7.487 10.830 -8.280 1.00 10.00 O ATOM 474 CB ALA C 17 7.190 8.548 -10.289 1.00 10.00 C ATOM 0 HA ALA C 17 8.250 7.687 -8.638 1.00 10.00 H new ATOM 0 HB1 ALA C 17 8.096 8.802 -10.839 1.00 10.00 H new ATOM 0 HB2 ALA C 17 6.814 7.585 -10.634 1.00 10.00 H new ATOM 0 HB3 ALA C 17 6.434 9.315 -10.461 1.00 10.00 H new TER 480 ALA C 17