USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=3 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= -1.23 (180deg=-1.23) USER MOD Single : B 7 DC O5' : rot 180:sc= 0 USER MOD Single : B 9 DT C7 :methyl 150:sc= -1.54 (180deg=-1.54) 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+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 O5' DG A 1 -2.345 -6.149 10.473 1.00 10.00 O ATOM 2 C5' DG A 1 -1.557 -5.420 9.551 1.00 10.00 C ATOM 3 C4' DG A 1 -0.644 -6.368 8.766 1.00 10.00 C ATOM 4 O4' DG A 1 -1.433 -7.165 7.909 1.00 10.00 O ATOM 5 C3' DG A 1 0.358 -5.615 7.885 1.00 10.00 C ATOM 6 O3' DG A 1 1.585 -6.327 7.860 1.00 10.00 O ATOM 7 C2' DG A 1 -0.377 -5.534 6.566 1.00 10.00 C ATOM 8 C1' DG A 1 -1.034 -6.897 6.583 1.00 10.00 C ATOM 9 N9 DG A 1 -2.227 -6.956 5.727 1.00 10.00 N ATOM 10 C8 DG A 1 -3.199 -6.009 5.699 1.00 10.00 C ATOM 11 N7 DG A 1 -4.237 -6.319 4.978 1.00 10.00 N ATOM 12 C5 DG A 1 -3.904 -7.560 4.443 1.00 10.00 C ATOM 13 C6 DG A 1 -4.632 -8.398 3.542 1.00 10.00 C ATOM 14 O6 DG A 1 -5.767 -8.232 3.104 1.00 10.00 O ATOM 15 N1 DG A 1 -3.903 -9.513 3.143 1.00 10.00 N ATOM 16 C2 DG A 1 -2.641 -9.824 3.616 1.00 10.00 C ATOM 17 N2 DG A 1 -2.042 -10.894 3.096 1.00 10.00 N ATOM 18 N3 DG A 1 -1.986 -9.078 4.522 1.00 10.00 N ATOM 19 C4 DG A 1 -2.656 -7.948 4.879 1.00 10.00 C ATOM 0 H5' DG A 1 -0.956 -4.681 10.081 1.00 10.00 H new ATOM 0 H5'' DG A 1 -2.202 -4.873 8.863 1.00 10.00 H new ATOM 0 H4' DG A 1 -0.097 -6.963 9.497 1.00 10.00 H new ATOM 0 H3' DG A 1 0.650 -4.619 8.219 1.00 10.00 H new ATOM 0 H2' DG A 1 -1.099 -4.718 6.535 1.00 10.00 H new ATOM 0 H2'' DG A 1 0.293 -5.399 5.717 1.00 10.00 H new ATOM 0 HO5' DG A 1 -2.923 -5.532 10.969 1.00 10.00 H new ATOM 0 H1' DG A 1 -0.316 -7.626 6.207 1.00 10.00 H new ATOM 0 H8 DG A 1 -3.117 -5.073 6.232 1.00 10.00 H new ATOM 0 H1 DG A 1 -4.325 -10.141 2.459 1.00 10.00 H new ATOM 0 H21 DG A 1 -1.111 -11.162 3.414 1.00 10.00 H new ATOM 0 H22 DG A 1 -2.515 -11.445 2.380 1.00 10.00 H new ATOM 32 P DC A 2 2.929 -5.724 7.205 1.00 10.00 P ATOM 33 OP1 DC A 2 4.065 -6.096 8.076 1.00 10.00 O ATOM 34 OP2 DC A 2 2.718 -4.299 6.860 1.00 10.00 O ATOM 35 O5' DC A 2 3.029 -6.555 5.832 1.00 10.00 O ATOM 36 C5' DC A 2 3.678 -7.817 5.760 1.00 10.00 C ATOM 37 C4' DC A 2 3.880 -8.231 4.296 1.00 10.00 C ATOM 38 O4' DC A 2 2.640 -8.647 3.741 1.00 10.00 O ATOM 39 C3' DC A 2 4.476 -7.100 3.460 1.00 10.00 C ATOM 40 O3' DC A 2 5.706 -7.366 2.781 1.00 10.00 O ATOM 41 C2' DC A 2 3.305 -6.731 2.605 1.00 10.00 C ATOM 42 C1' DC A 2 2.454 -7.994 2.503 1.00 10.00 C ATOM 43 N1 DC A 2 1.013 -7.699 2.295 1.00 10.00 N ATOM 44 C2 DC A 2 0.256 -8.323 1.286 1.00 10.00 C ATOM 45 O2 DC A 2 0.725 -9.194 0.558 1.00 10.00 O ATOM 46 N3 DC A 2 -1.042 -7.925 1.105 1.00 10.00 N ATOM 47 C4 DC A 2 -1.559 -6.931 1.832 1.00 10.00 C ATOM 48 N4 DC A 2 -2.813 -6.516 1.666 1.00 10.00 N ATOM 49 C5 DC A 2 -0.778 -6.251 2.803 1.00 10.00 C ATOM 50 C6 DC A 2 0.469 -6.697 3.041 1.00 10.00 C ATOM 0 H5' DC A 2 3.084 -8.569 6.279 1.00 10.00 H new ATOM 0 H5'' DC A 2 4.642 -7.767 6.267 1.00 10.00 H new ATOM 0 H4' DC A 2 4.589 -9.059 4.278 1.00 10.00 H new ATOM 0 H3' DC A 2 4.855 -6.276 4.065 1.00 10.00 H new ATOM 0 H2' DC A 2 2.739 -5.912 3.049 1.00 10.00 H new ATOM 0 H2'' DC A 2 3.630 -6.397 1.620 1.00 10.00 H new ATOM 0 H1' DC A 2 2.754 -8.596 1.645 1.00 10.00 H new ATOM 0 H41 DC A 2 -3.178 -5.754 2.238 1.00 10.00 H new ATOM 0 H42 DC A 2 -3.409 -6.960 0.967 1.00 10.00 H new ATOM 0 H5 DC A 2 -1.174 -5.399 3.336 1.00 10.00 H new ATOM 0 H6 DC A 2 1.049 -6.253 3.837 1.00 10.00 H new ATOM 62 P DT A 3 5.956 -8.515 1.654 1.00 10.00 P ATOM 63 OP1 DT A 3 5.271 -9.770 2.048 1.00 10.00 O ATOM 64 OP2 DT A 3 7.408 -8.546 1.371 1.00 10.00 O ATOM 65 O5' DT A 3 5.228 -7.945 0.339 1.00 10.00 O ATOM 66 C5' DT A 3 5.081 -8.769 -0.796 1.00 10.00 C ATOM 67 C4' DT A 3 4.259 -8.107 -1.899 1.00 10.00 C ATOM 68 O4' DT A 3 2.973 -7.790 -1.405 1.00 10.00 O ATOM 69 C3' DT A 3 4.839 -6.800 -2.469 1.00 10.00 C ATOM 70 O3' DT A 3 5.400 -6.945 -3.774 1.00 10.00 O ATOM 71 C2' DT A 3 3.749 -5.767 -2.322 1.00 10.00 C ATOM 72 C1' DT A 3 2.533 -6.635 -2.086 1.00 10.00 C ATOM 73 N1 DT A 3 1.458 -5.958 -1.323 1.00 10.00 N ATOM 74 C2 DT A 3 0.147 -5.980 -1.781 1.00 10.00 C ATOM 75 O2 DT A 3 -0.189 -6.563 -2.805 1.00 10.00 O ATOM 76 N3 DT A 3 -0.774 -5.274 -1.008 1.00 10.00 N ATOM 77 C4 DT A 3 -0.498 -4.513 0.120 1.00 10.00 C ATOM 78 O4 DT A 3 -1.422 -3.931 0.694 1.00 10.00 O ATOM 79 C5 DT A 3 0.908 -4.522 0.505 1.00 10.00 C ATOM 80 C7 DT A 3 1.466 -3.734 1.671 1.00 10.00 C ATOM 81 C6 DT A 3 1.795 -5.252 -0.214 1.00 10.00 C ATOM 0 H5' DT A 3 4.603 -9.703 -0.503 1.00 10.00 H new ATOM 0 H5'' DT A 3 6.067 -9.024 -1.186 1.00 10.00 H new ATOM 0 H4' DT A 3 4.253 -8.841 -2.705 1.00 10.00 H new ATOM 0 H3' DT A 3 5.717 -6.469 -1.914 1.00 10.00 H new ATOM 0 H2' DT A 3 3.937 -5.090 -1.489 1.00 10.00 H new ATOM 0 H2'' DT A 3 3.645 -5.151 -3.216 1.00 10.00 H new ATOM 0 H1' DT A 3 2.086 -6.878 -3.050 1.00 10.00 H new ATOM 0 H3 DT A 3 -1.750 -5.321 -1.301 1.00 10.00 H new ATOM 0 H71 DT A 3 2.325 -4.260 2.087 1.00 10.00 H new ATOM 0 H72 DT A 3 1.776 -2.747 1.328 1.00 10.00 H new ATOM 0 H73 DT A 3 0.699 -3.627 2.438 1.00 10.00 H new ATOM 0 H6 DT A 3 2.824 -5.273 0.113 1.00 10.00 H new ATOM 94 P DA A 4 4.595 -7.331 -5.138 1.00 10.00 P ATOM 95 OP1 DA A 4 3.438 -8.203 -4.837 1.00 10.00 O ATOM 96 OP2 DA A 4 5.609 -7.790 -6.115 1.00 10.00 O ATOM 97 O5' DA A 4 4.037 -5.897 -5.621 1.00 10.00 O ATOM 98 C5' DA A 4 3.441 -5.721 -6.889 1.00 10.00 C ATOM 99 C4' DA A 4 2.935 -4.294 -7.082 1.00 10.00 C ATOM 100 O4' DA A 4 1.805 -4.081 -6.274 1.00 10.00 O ATOM 101 C3' DA A 4 3.964 -3.188 -6.852 1.00 10.00 C ATOM 102 O3' DA A 4 4.303 -2.694 -8.141 1.00 10.00 O ATOM 103 C2' DA A 4 3.210 -2.280 -5.890 1.00 10.00 C ATOM 104 C1' DA A 4 1.755 -2.723 -5.938 1.00 10.00 C ATOM 105 N9 DA A 4 1.032 -2.679 -4.674 1.00 10.00 N ATOM 106 C8 DA A 4 1.552 -2.848 -3.439 1.00 10.00 C ATOM 107 N7 DA A 4 0.693 -2.744 -2.463 1.00 10.00 N ATOM 108 C5 DA A 4 -0.511 -2.502 -3.134 1.00 10.00 C ATOM 109 C6 DA A 4 -1.838 -2.237 -2.710 1.00 10.00 C ATOM 110 N6 DA A 4 -2.208 -2.162 -1.434 1.00 10.00 N ATOM 111 N1 DA A 4 -2.776 -1.989 -3.640 1.00 10.00 N ATOM 112 C2 DA A 4 -2.436 -1.999 -4.923 1.00 10.00 C ATOM 113 N3 DA A 4 -1.237 -2.227 -5.455 1.00 10.00 N ATOM 114 C4 DA A 4 -0.308 -2.474 -4.489 1.00 10.00 C ATOM 0 H5' DA A 4 2.612 -6.419 -7.001 1.00 10.00 H new ATOM 0 H5'' DA A 4 4.166 -5.959 -7.668 1.00 10.00 H new ATOM 0 H4' DA A 4 2.685 -4.220 -8.140 1.00 10.00 H new ATOM 0 H3' DA A 4 4.933 -3.417 -6.409 1.00 10.00 H new ATOM 0 H2' DA A 4 3.610 -2.366 -4.880 1.00 10.00 H new ATOM 0 H2'' DA A 4 3.308 -1.235 -6.184 1.00 10.00 H new ATOM 0 H1' DA A 4 1.240 -2.049 -6.623 1.00 10.00 H new ATOM 0 H8 DA A 4 2.599 -3.054 -3.272 1.00 10.00 H new ATOM 0 H61 DA A 4 -3.181 -1.968 -1.196 1.00 10.00 H new ATOM 0 H62 DA A 4 -1.519 -2.299 -0.694 1.00 10.00 H new ATOM 0 H2 DA A 4 -3.232 -1.797 -5.624 1.00 10.00 H new ATOM 126 P DC A 5 4.900 -1.232 -8.406 1.00 10.00 P ATOM 127 OP1 DC A 5 5.461 -1.163 -9.775 1.00 10.00 O ATOM 128 OP2 DC A 5 5.746 -0.866 -7.248 1.00 10.00 O ATOM 129 O5' DC A 5 3.501 -0.424 -8.355 1.00 10.00 O ATOM 130 C5' DC A 5 2.430 -0.745 -9.240 1.00 10.00 C ATOM 131 C4' DC A 5 1.194 0.129 -8.993 1.00 10.00 C ATOM 132 O4' DC A 5 0.544 -0.201 -7.777 1.00 10.00 O ATOM 133 C3' DC A 5 1.481 1.618 -8.976 1.00 10.00 C ATOM 134 O3' DC A 5 0.753 2.257 -10.023 1.00 10.00 O ATOM 135 C2' DC A 5 1.083 2.047 -7.593 1.00 10.00 C ATOM 136 C1' DC A 5 0.082 1.000 -7.194 1.00 10.00 C ATOM 137 N1 DC A 5 -0.047 0.949 -5.736 1.00 10.00 N ATOM 138 C2 DC A 5 -1.264 1.297 -5.139 1.00 10.00 C ATOM 139 O2 DC A 5 -2.225 1.696 -5.791 1.00 10.00 O ATOM 140 N3 DC A 5 -1.377 1.177 -3.793 1.00 10.00 N ATOM 141 C4 DC A 5 -0.344 0.756 -3.067 1.00 10.00 C ATOM 142 N4 DC A 5 -0.583 0.611 -1.770 1.00 10.00 N ATOM 143 C5 DC A 5 0.937 0.437 -3.660 1.00 10.00 C ATOM 144 C6 DC A 5 1.043 0.581 -5.005 1.00 10.00 C ATOM 0 H5' DC A 5 2.162 -1.794 -9.117 1.00 10.00 H new ATOM 0 H5'' DC A 5 2.762 -0.619 -10.271 1.00 10.00 H new ATOM 0 H4' DC A 5 0.549 -0.087 -9.844 1.00 10.00 H new ATOM 0 H3' DC A 5 2.521 1.885 -9.165 1.00 10.00 H new ATOM 0 H2' DC A 5 1.936 2.070 -6.915 1.00 10.00 H new ATOM 0 H2'' DC A 5 0.647 3.046 -7.589 1.00 10.00 H new ATOM 0 H1' DC A 5 -0.927 1.210 -7.548 1.00 10.00 H new ATOM 0 H41 DC A 5 0.159 0.292 -1.147 1.00 10.00 H new ATOM 0 H42 DC A 5 -1.509 0.819 -1.396 1.00 10.00 H new ATOM 0 H5 DC A 5 1.770 0.100 -3.060 1.00 10.00 H new ATOM 0 H6 DC A 5 1.989 0.404 -5.495 1.00 10.00 H new HETATM 156 P1 PGN A 6 1.352 9.560 -7.968 1.00 10.00 P HETATM 157 O4P PGN A 6 0.836 10.797 -7.337 1.00 10.00 O HETATM 158 O5P PGN A 6 1.705 9.574 -9.407 1.00 10.00 O HETATM 159 P PGN A 6 1.178 3.674 -10.677 1.00 10.00 P HETATM 160 OP1 PGN A 6 0.379 3.890 -11.907 1.00 10.00 O HETATM 161 OP2 PGN A 6 2.656 3.738 -10.749 1.00 10.00 O HETATM 162 O5' PGN A 6 0.692 4.726 -9.574 1.00 10.00 O HETATM 163 C5' PGN A 6 -0.607 5.291 -9.574 1.00 10.00 C HETATM 164 C4' PGN A 6 -0.761 6.277 -8.404 1.00 10.00 C HETATM 165 O4' PGN A 6 -1.169 5.613 -7.221 1.00 10.00 O HETATM 166 C3' PGN A 6 0.535 7.046 -8.122 1.00 10.00 C HETATM 167 O3' PGN A 6 0.268 8.386 -7.740 1.00 10.00 O HETATM 168 C2' PGN A 6 1.026 6.241 -6.919 1.00 10.00 C HETATM 169 C1' PGN A 6 -0.279 5.998 -6.201 1.00 10.00 C HETATM 170 N9 PGN A 6 -0.240 5.030 -5.085 1.00 10.00 N HETATM 171 C8 PGN A 6 0.840 4.329 -4.664 1.00 10.00 C HETATM 172 N7 PGN A 6 0.755 3.854 -3.453 1.00 10.00 N HETATM 173 C5 PGN A 6 -0.536 4.200 -3.064 1.00 10.00 C HETATM 174 C6 PGN A 6 -1.234 3.966 -1.838 1.00 10.00 C HETATM 175 O6 PGN A 6 -0.807 3.474 -0.793 1.00 10.00 O HETATM 176 N1 PGN A 6 -2.560 4.374 -1.894 1.00 10.00 N HETATM 177 C2 PGN A 6 -3.141 4.978 -2.993 1.00 10.00 C HETATM 178 N2 PGN A 6 -4.423 5.310 -2.869 1.00 10.00 N HETATM 179 N3 PGN A 6 -2.471 5.283 -4.115 1.00 10.00 N HETATM 180 C4 PGN A 6 -1.179 4.856 -4.099 1.00 10.00 C HETATM 0 HN22 PGN A 6 -4.911 5.759 -3.644 1.00 10.00 H new HETATM 0 HN21 PGN A 6 -4.918 5.115 -1.999 1.00 10.00 H new HETATM 0 H5'' PGN A 6 -0.787 5.805 -10.518 1.00 10.00 H new HETATM 0 H2'' PGN A 6 1.517 5.313 -7.213 1.00 10.00 H new HETATM 0 HN1 PGN A 6 -3.143 4.218 -1.071 1.00 10.00 H new HETATM 0 H8 PGN A 6 1.717 4.173 -5.292 1.00 10.00 H new HETATM 0 H5' PGN A 6 -1.354 4.501 -9.494 1.00 10.00 H new HETATM 0 H4' PGN A 6 -1.530 6.988 -8.706 1.00 10.00 H new HETATM 0 H3' PGN A 6 1.222 7.127 -8.964 1.00 10.00 H new HETATM 0 H2' PGN A 6 1.737 6.798 -6.309 1.00 10.00 H new HETATM 0 H1' PGN A 6 -0.584 6.903 -5.676 1.00 10.00 H new TER 192 PGN A 6 ATOM 193 O5' DC B 7 -6.830 7.422 5.713 1.00 10.00 O ATOM 194 C5' DC B 7 -7.549 6.297 5.268 1.00 10.00 C ATOM 195 C4' DC B 7 -8.122 6.513 3.882 1.00 10.00 C ATOM 196 O4' DC B 7 -7.010 6.561 2.990 1.00 10.00 O ATOM 197 C3' DC B 7 -9.004 5.336 3.468 1.00 10.00 C ATOM 198 O3' DC B 7 -9.950 5.940 2.624 1.00 10.00 O ATOM 199 C2' DC B 7 -8.054 4.441 2.728 1.00 10.00 C ATOM 200 C1' DC B 7 -7.000 5.394 2.165 1.00 10.00 C ATOM 201 N1 DC B 7 -5.657 4.719 2.080 1.00 10.00 N ATOM 202 C2 DC B 7 -4.831 4.802 0.938 1.00 10.00 C ATOM 203 O2 DC B 7 -5.196 5.449 -0.043 1.00 10.00 O ATOM 204 N3 DC B 7 -3.622 4.151 0.933 1.00 10.00 N ATOM 205 C4 DC B 7 -3.204 3.463 2.008 1.00 10.00 C ATOM 206 N4 DC B 7 -1.996 2.888 1.938 1.00 10.00 N ATOM 207 C5 DC B 7 -4.023 3.384 3.190 1.00 10.00 C ATOM 208 C6 DC B 7 -5.212 4.013 3.166 1.00 10.00 C ATOM 0 H5' DC B 7 -8.357 6.081 5.967 1.00 10.00 H new ATOM 0 H5'' DC B 7 -6.894 5.426 5.260 1.00 10.00 H new ATOM 0 H4' DC B 7 -8.723 7.422 3.863 1.00 10.00 H new ATOM 0 H3' DC B 7 -9.511 4.765 4.246 1.00 10.00 H new ATOM 0 H2' DC B 7 -7.607 3.700 3.391 1.00 10.00 H new ATOM 0 H2'' DC B 7 -8.560 3.893 1.933 1.00 10.00 H new ATOM 0 HO5' DC B 7 -6.475 7.250 6.610 1.00 10.00 H new ATOM 0 H1' DC B 7 -7.225 5.688 1.140 1.00 10.00 H new ATOM 0 H41 DC B 7 -1.638 2.356 2.731 1.00 10.00 H new ATOM 0 H42 DC B 7 -1.434 2.983 1.092 1.00 10.00 H new ATOM 0 H5 DC B 7 -3.695 2.840 4.063 1.00 10.00 H new ATOM 0 H6 DC B 7 -5.843 3.959 4.041 1.00 10.00 H new ATOM 221 P DG B 8 -11.392 5.343 2.342 1.00 10.00 P ATOM 222 OP1 DG B 8 -12.191 6.483 1.855 1.00 10.00 O ATOM 223 OP2 DG B 8 -11.875 4.561 3.505 1.00 10.00 O ATOM 224 O5' DG B 8 -11.117 4.332 1.130 1.00 10.00 O ATOM 225 C5' DG B 8 -11.093 4.745 -0.225 1.00 10.00 C ATOM 226 C4' DG B 8 -10.645 3.565 -1.098 1.00 10.00 C ATOM 227 O4' DG B 8 -9.220 3.448 -1.034 1.00 10.00 O ATOM 228 C3' DG B 8 -11.269 2.231 -0.619 1.00 10.00 C ATOM 229 O3' DG B 8 -11.724 1.377 -1.642 1.00 10.00 O ATOM 230 C2' DG B 8 -10.065 1.593 0.044 1.00 10.00 C ATOM 231 C1' DG B 8 -8.902 2.088 -0.838 1.00 10.00 C ATOM 232 N9 DG B 8 -7.517 1.892 -0.305 1.00 10.00 N ATOM 233 C8 DG B 8 -7.140 1.577 0.968 1.00 10.00 C ATOM 234 N7 DG B 8 -5.881 1.273 1.124 1.00 10.00 N ATOM 235 C5 DG B 8 -5.345 1.409 -0.151 1.00 10.00 C ATOM 236 C6 DG B 8 -4.002 1.209 -0.619 1.00 10.00 C ATOM 237 O6 DG B 8 -3.005 0.889 0.018 1.00 10.00 O ATOM 238 N1 DG B 8 -3.861 1.403 -1.985 1.00 10.00 N ATOM 239 C2 DG B 8 -4.908 1.790 -2.811 1.00 10.00 C ATOM 240 N2 DG B 8 -4.634 1.937 -4.104 1.00 10.00 N ATOM 241 N3 DG B 8 -6.170 2.000 -2.383 1.00 10.00 N ATOM 242 C4 DG B 8 -6.338 1.791 -1.038 1.00 10.00 C ATOM 0 H5' DG B 8 -10.411 5.586 -0.350 1.00 10.00 H new ATOM 0 H5'' DG B 8 -12.081 5.087 -0.532 1.00 10.00 H new ATOM 0 H4' DG B 8 -10.977 3.758 -2.118 1.00 10.00 H new ATOM 0 H3' DG B 8 -12.158 2.400 -0.011 1.00 10.00 H new ATOM 0 H2' DG B 8 -9.954 1.913 1.080 1.00 10.00 H new ATOM 0 H2'' DG B 8 -10.134 0.505 0.052 1.00 10.00 H new ATOM 0 H1' DG B 8 -8.839 1.496 -1.751 1.00 10.00 H new ATOM 0 H8 DG B 8 -7.838 1.579 1.792 1.00 10.00 H new ATOM 0 H1 DG B 8 -2.943 1.254 -2.404 1.00 10.00 H new ATOM 0 H21 DG B 8 -5.369 2.220 -4.752 1.00 10.00 H new ATOM 0 H22 DG B 8 -3.689 1.767 -4.448 1.00 10.00 H new ATOM 254 P DT B 9 -13.105 1.632 -2.436 1.00 10.00 P ATOM 255 OP1 DT B 9 -13.335 3.079 -2.651 1.00 10.00 O ATOM 256 OP2 DT B 9 -14.174 0.799 -1.843 1.00 10.00 O ATOM 257 O5' DT B 9 -12.642 0.976 -3.819 1.00 10.00 O ATOM 258 C5' DT B 9 -11.425 1.355 -4.442 1.00 10.00 C ATOM 259 C4' DT B 9 -10.434 0.196 -4.576 1.00 10.00 C ATOM 260 O4' DT B 9 -9.307 0.172 -3.745 1.00 10.00 O ATOM 261 C3' DT B 9 -11.006 -1.216 -4.744 1.00 10.00 C ATOM 262 O3' DT B 9 -11.036 -1.581 -6.115 1.00 10.00 O ATOM 263 C2' DT B 9 -9.973 -1.918 -3.916 1.00 10.00 C ATOM 264 C1' DT B 9 -8.716 -1.078 -4.080 1.00 10.00 C ATOM 265 N1 DT B 9 -7.659 -1.362 -3.118 1.00 10.00 N ATOM 266 C2 DT B 9 -6.325 -1.496 -3.494 1.00 10.00 C ATOM 267 O2 DT B 9 -5.953 -1.479 -4.667 1.00 10.00 O ATOM 268 N3 DT B 9 -5.423 -1.646 -2.446 1.00 10.00 N ATOM 269 C4 DT B 9 -5.750 -1.672 -1.089 1.00 10.00 C ATOM 270 O4 DT B 9 -4.870 -1.745 -0.236 1.00 10.00 O ATOM 271 C5 DT B 9 -7.176 -1.556 -0.824 1.00 10.00 C ATOM 272 C7 DT B 9 -7.797 -1.543 0.533 1.00 10.00 C ATOM 273 C6 DT B 9 -8.042 -1.379 -1.825 1.00 10.00 C ATOM 0 H5' DT B 9 -10.962 2.156 -3.865 1.00 10.00 H new ATOM 0 H5'' DT B 9 -11.640 1.758 -5.432 1.00 10.00 H new ATOM 0 H4' DT B 9 -10.065 0.506 -5.554 1.00 10.00 H new ATOM 0 H3' DT B 9 -12.036 -1.409 -4.443 1.00 10.00 H new ATOM 0 H2' DT B 9 -10.276 -1.978 -2.871 1.00 10.00 H new ATOM 0 H2'' DT B 9 -9.815 -2.940 -4.261 1.00 10.00 H new ATOM 0 H1' DT B 9 -8.220 -1.204 -5.043 1.00 10.00 H new ATOM 0 H3 DT B 9 -4.438 -1.746 -2.690 1.00 10.00 H new ATOM 0 H71 DT B 9 -8.709 -0.947 0.510 1.00 10.00 H new ATOM 0 H72 DT B 9 -8.037 -2.563 0.833 1.00 10.00 H new ATOM 0 H73 DT B 9 -7.098 -1.109 1.249 1.00 10.00 H new ATOM 0 H6 DT B 9 -9.088 -1.245 -1.590 1.00 10.00 H new ATOM 286 P DA B 10 -11.732 -2.946 -6.628 1.00 10.00 P ATOM 287 OP1 DA B 10 -12.702 -2.611 -7.694 1.00 10.00 O ATOM 288 OP2 DA B 10 -12.161 -3.764 -5.471 1.00 10.00 O ATOM 289 O5' DA B 10 -10.483 -3.675 -7.324 1.00 10.00 O ATOM 290 C5' DA B 10 -9.287 -3.894 -6.610 1.00 10.00 C ATOM 291 C4' DA B 10 -8.416 -4.874 -7.380 1.00 10.00 C ATOM 292 O4' DA B 10 -7.088 -4.902 -6.876 1.00 10.00 O ATOM 293 C3' DA B 10 -8.982 -6.288 -7.271 1.00 10.00 C ATOM 294 O3' DA B 10 -8.685 -7.019 -8.450 1.00 10.00 O ATOM 295 C2' DA B 10 -8.290 -6.725 -6.004 1.00 10.00 C ATOM 296 C1' DA B 10 -6.950 -6.003 -6.001 1.00 10.00 C ATOM 297 N9 DA B 10 -6.578 -5.515 -4.656 1.00 10.00 N ATOM 298 C8 DA B 10 -7.408 -4.977 -3.724 1.00 10.00 C ATOM 299 N7 DA B 10 -6.829 -4.640 -2.602 1.00 10.00 N ATOM 300 C5 DA B 10 -5.497 -5.007 -2.798 1.00 10.00 C ATOM 301 C6 DA B 10 -4.320 -4.963 -2.007 1.00 10.00 C ATOM 302 N6 DA B 10 -4.192 -4.530 -0.743 1.00 10.00 N ATOM 303 N1 DA B 10 -3.202 -5.485 -2.506 1.00 10.00 N ATOM 304 C2 DA B 10 -3.212 -6.036 -3.708 1.00 10.00 C ATOM 305 N3 DA B 10 -4.216 -6.124 -4.572 1.00 10.00 N ATOM 306 C4 DA B 10 -5.347 -5.573 -4.058 1.00 10.00 C ATOM 0 H5' DA B 10 -9.509 -4.288 -5.618 1.00 10.00 H new ATOM 0 H5'' DA B 10 -8.757 -2.952 -6.468 1.00 10.00 H new ATOM 0 H4' DA B 10 -8.406 -4.539 -8.417 1.00 10.00 H new ATOM 0 H3' DA B 10 -10.063 -6.414 -7.206 1.00 10.00 H new ATOM 0 H2' DA B 10 -8.879 -6.463 -5.125 1.00 10.00 H new ATOM 0 H2'' DA B 10 -8.153 -7.806 -5.985 1.00 10.00 H new ATOM 0 H1' DA B 10 -6.164 -6.690 -6.313 1.00 10.00 H new ATOM 0 H8 DA B 10 -8.465 -4.839 -3.897 1.00 10.00 H new ATOM 0 H61 DA B 10 -3.280 -4.553 -0.286 1.00 10.00 H new ATOM 0 H62 DA B 10 -5.006 -4.178 -0.239 1.00 10.00 H new ATOM 0 H2 DA B 10 -2.278 -6.473 -4.030 1.00 10.00 H new ATOM 318 P DG B 11 -9.179 -8.545 -8.677 1.00 10.00 P ATOM 319 OP1 DG B 11 -9.099 -8.861 -10.121 1.00 10.00 O ATOM 320 OP2 DG B 11 -10.452 -8.761 -7.953 1.00 10.00 O ATOM 321 O5' DG B 11 -8.015 -9.345 -7.918 1.00 10.00 O ATOM 322 C5' DG B 11 -6.676 -9.276 -8.367 1.00 10.00 C ATOM 323 C4' DG B 11 -5.728 -9.951 -7.378 1.00 10.00 C ATOM 324 O4' DG B 11 -5.515 -9.205 -6.216 1.00 10.00 O ATOM 325 C3' DG B 11 -6.150 -11.355 -6.951 1.00 10.00 C ATOM 326 O3' DG B 11 -5.128 -12.276 -7.299 1.00 10.00 O ATOM 327 C2' DG B 11 -6.408 -11.182 -5.470 1.00 10.00 C ATOM 328 C1' DG B 11 -5.319 -10.164 -5.205 1.00 10.00 C ATOM 329 N9 DG B 11 -5.477 -9.456 -3.940 1.00 10.00 N ATOM 330 C8 DG B 11 -6.628 -8.847 -3.567 1.00 10.00 C ATOM 331 N7 DG B 11 -6.571 -8.231 -2.424 1.00 10.00 N ATOM 332 C5 DG B 11 -5.238 -8.407 -2.042 1.00 10.00 C ATOM 333 C6 DG B 11 -4.543 -7.914 -0.895 1.00 10.00 C ATOM 334 O6 DG B 11 -5.022 -7.327 0.069 1.00 10.00 O ATOM 335 N1 DG B 11 -3.162 -8.122 -0.970 1.00 10.00 N ATOM 336 C2 DG B 11 -2.563 -8.948 -1.906 1.00 10.00 C ATOM 337 N2 DG B 11 -1.275 -9.253 -1.724 1.00 10.00 N ATOM 338 N3 DG B 11 -3.224 -9.471 -2.956 1.00 10.00 N ATOM 339 C4 DG B 11 -4.546 -9.135 -2.985 1.00 10.00 C ATOM 0 H5' DG B 11 -6.387 -8.233 -8.499 1.00 10.00 H new ATOM 0 H5'' DG B 11 -6.591 -9.756 -9.342 1.00 10.00 H new ATOM 0 H4' DG B 11 -4.805 -10.021 -7.953 1.00 10.00 H new ATOM 0 H3' DG B 11 -7.034 -11.767 -7.437 1.00 10.00 H new ATOM 0 H2' DG B 11 -7.408 -10.807 -5.250 1.00 10.00 H new ATOM 0 H2'' DG B 11 -6.281 -12.104 -4.902 1.00 10.00 H new ATOM 0 H1' DG B 11 -4.349 -10.660 -5.179 1.00 10.00 H new ATOM 0 H8 DG B 11 -7.523 -8.871 -4.172 1.00 10.00 H new ATOM 0 H1 DG B 11 -2.564 -7.639 -0.299 1.00 10.00 H new ATOM 0 H21 DG B 11 -0.795 -9.859 -2.390 1.00 10.00 H new ATOM 0 H22 DG B 11 -0.772 -8.880 -0.919 1.00 10.00 H new ATOM 351 P DC B 12 -5.321 -13.876 -7.201 1.00 10.00 P ATOM 352 OP1 DC B 12 -4.409 -14.496 -8.190 1.00 10.00 O ATOM 353 OP2 DC B 12 -6.768 -14.192 -7.232 1.00 10.00 O ATOM 354 O5' DC B 12 -4.770 -14.172 -5.718 1.00 10.00 O ATOM 355 C5' DC B 12 -3.383 -14.152 -5.426 1.00 10.00 C ATOM 356 C4' DC B 12 -3.135 -14.123 -3.916 1.00 10.00 C ATOM 357 O4' DC B 12 -3.539 -12.891 -3.356 1.00 10.00 O ATOM 358 C3' DC B 12 -3.913 -15.181 -3.127 1.00 10.00 C ATOM 359 O3' DC B 12 -3.198 -16.393 -3.020 1.00 10.00 O ATOM 360 C2' DC B 12 -4.133 -14.532 -1.769 1.00 10.00 C ATOM 361 C1' DC B 12 -3.597 -13.111 -1.960 1.00 10.00 C ATOM 362 N1 DC B 12 -4.451 -12.147 -1.245 1.00 10.00 N ATOM 363 C2 DC B 12 -4.091 -11.689 0.026 1.00 10.00 C ATOM 364 O2 DC B 12 -2.989 -11.938 0.510 1.00 10.00 O ATOM 365 N3 DC B 12 -5.001 -10.961 0.732 1.00 10.00 N ATOM 366 C4 DC B 12 -6.225 -10.724 0.239 1.00 10.00 C ATOM 367 N4 DC B 12 -7.050 -9.964 0.954 1.00 10.00 N ATOM 368 C5 DC B 12 -6.621 -11.228 -1.049 1.00 10.00 C ATOM 369 C6 DC B 12 -5.687 -11.902 -1.756 1.00 10.00 C ATOM 0 H5' DC B 12 -2.924 -13.279 -5.889 1.00 10.00 H new ATOM 0 H5'' DC B 12 -2.905 -15.031 -5.859 1.00 10.00 H new ATOM 0 H4' DC B 12 -2.064 -14.305 -3.832 1.00 10.00 H new ATOM 0 H3' DC B 12 -4.848 -15.459 -3.614 1.00 10.00 H new ATOM 0 H2' DC B 12 -5.187 -14.529 -1.492 1.00 10.00 H new ATOM 0 H2'' DC B 12 -3.597 -15.060 -0.980 1.00 10.00 H new ATOM 0 HO3' DC B 12 -3.727 -17.041 -2.509 1.00 10.00 H new ATOM 0 H1' DC B 12 -2.601 -12.978 -1.538 1.00 10.00 H new ATOM 0 H41 DC B 12 -7.988 -9.764 0.608 1.00 10.00 H new ATOM 0 H42 DC B 12 -6.744 -9.581 1.849 1.00 10.00 H new ATOM 0 H5 DC B 12 -7.619 -11.075 -1.433 1.00 10.00 H new ATOM 0 H6 DC B 12 -5.928 -12.254 -2.748 1.00 10.00 H new TER 382 DC B 12 HETATM 383 C ACE C 12 2.448 11.864 -1.279 1.00 10.00 C HETATM 384 O ACE C 12 3.110 11.730 -0.255 1.00 10.00 O HETATM 385 CH3 ACE C 12 3.140 12.045 -2.625 1.00 10.00 C HETATM 0 H1 ACE C 12 2.850 11.235 -3.295 1.00 10.00 H new HETATM 0 H2 ACE C 12 2.845 13.000 -3.060 1.00 10.00 H new HETATM 0 H3 ACE C 12 4.221 12.030 -2.484 1.00 10.00 H new ATOM 389 N LYS C 13 1.108 11.825 -1.317 1.00 10.00 N ATOM 390 CA LYS C 13 0.172 11.458 -0.247 1.00 10.00 C ATOM 391 C LYS C 13 0.539 10.158 0.509 1.00 10.00 C ATOM 392 O LYS C 13 0.212 10.006 1.682 1.00 10.00 O ATOM 393 CB LYS C 13 -1.263 11.491 -0.807 1.00 10.00 C ATOM 394 CG LYS C 13 -2.342 11.073 0.203 1.00 10.00 C ATOM 395 CD LYS C 13 -3.746 11.268 -0.382 1.00 10.00 C ATOM 396 CE LYS C 13 -4.797 10.687 0.567 1.00 10.00 C ATOM 397 NZ LYS C 13 -6.161 10.832 0.027 1.00 10.00 N ATOM 0 H LYS C 13 0.609 12.071 -2.172 1.00 10.00 H new ATOM 0 HA LYS C 13 0.246 12.203 0.545 1.00 10.00 H new ATOM 0 HB2 LYS C 13 -1.481 12.500 -1.158 1.00 10.00 H new ATOM 0 HB3 LYS C 13 -1.318 10.833 -1.674 1.00 10.00 H new ATOM 0 HG2 LYS C 13 -2.201 10.028 0.480 1.00 10.00 H new ATOM 0 HG3 LYS C 13 -2.239 11.661 1.115 1.00 10.00 H new ATOM 0 HD2 LYS C 13 -3.937 12.329 -0.543 1.00 10.00 H new ATOM 0 HD3 LYS C 13 -3.814 10.781 -1.355 1.00 10.00 H new ATOM 0 HE2 LYS C 13 -4.585 9.632 0.742 1.00 10.00 H new ATOM 0 HE3 LYS C 13 -4.733 11.189 1.532 1.00 10.00 H new ATOM 0 HZ1 LYS C 13 -6.845 10.427 0.698 1.00 10.00 H new ATOM 0 HZ2 LYS C 13 -6.372 11.840 -0.116 1.00 10.00 H new ATOM 0 HZ3 LYS C 13 -6.230 10.331 -0.882 1.00 10.00 H new ATOM 411 N TRP C 14 1.215 9.243 -0.186 1.00 10.00 N ATOM 412 CA TRP C 14 1.521 7.855 0.151 1.00 10.00 C ATOM 413 C TRP C 14 2.912 7.517 -0.443 1.00 10.00 C ATOM 414 O TRP C 14 3.897 7.569 0.304 1.00 10.00 O ATOM 415 CB TRP C 14 0.396 6.856 -0.224 1.00 10.00 C ATOM 416 CG TRP C 14 -0.888 7.364 -0.832 1.00 10.00 C ATOM 417 CD1 TRP C 14 -2.143 7.129 -0.382 1.00 10.00 C ATOM 418 CD2 TRP C 14 -1.075 8.118 -2.073 1.00 10.00 C ATOM 419 NE1 TRP C 14 -3.063 7.653 -1.270 1.00 10.00 N ATOM 420 CE2 TRP C 14 -2.463 8.316 -2.305 1.00 10.00 C ATOM 421 CE3 TRP C 14 -0.202 8.660 -3.030 1.00 10.00 C ATOM 422 CZ2 TRP C 14 -2.963 9.039 -3.394 1.00 10.00 C ATOM 423 CZ3 TRP C 14 -0.682 9.350 -4.160 1.00 10.00 C ATOM 424 CH2 TRP C 14 -2.061 9.588 -4.316 1.00 10.00 C ATOM 0 H TRP C 14 1.603 9.484 -1.098 1.00 10.00 H new ATOM 0 HA TRP C 14 1.568 7.744 1.234 1.00 10.00 H new ATOM 0 HB2 TRP C 14 0.822 6.134 -0.921 1.00 10.00 H new ATOM 0 HB3 TRP C 14 0.133 6.309 0.681 1.00 10.00 H new ATOM 0 HD1 TRP C 14 -2.388 6.610 0.533 1.00 10.00 H new ATOM 0 HE1 TRP C 14 -4.073 7.556 -1.166 1.00 10.00 H new ATOM 0 HE3 TRP C 14 0.863 8.545 -2.896 1.00 10.00 H new ATOM 0 HZ2 TRP C 14 -4.027 9.172 -3.522 1.00 10.00 H new ATOM 0 HZ3 TRP C 14 0.011 9.699 -4.911 1.00 10.00 H new ATOM 0 HH2 TRP C 14 -2.421 10.188 -5.139 1.00 10.00 H new ATOM 435 N LYS C 15 3.010 7.176 -1.736 1.00 10.00 N ATOM 436 CA LYS C 15 4.211 6.600 -2.342 1.00 10.00 C ATOM 437 C LYS C 15 4.192 6.743 -3.884 1.00 10.00 C ATOM 438 O LYS C 15 3.459 6.045 -4.579 1.00 10.00 O ATOM 439 CB LYS C 15 4.286 5.113 -1.943 1.00 10.00 C ATOM 440 CG LYS C 15 5.583 4.420 -2.407 1.00 10.00 C ATOM 441 CD LYS C 15 5.567 2.904 -2.159 1.00 10.00 C ATOM 442 CE LYS C 15 5.494 2.549 -0.669 1.00 10.00 C ATOM 443 NZ LYS C 15 5.594 1.093 -0.455 1.00 10.00 N ATOM 0 H LYS C 15 2.243 7.296 -2.397 1.00 10.00 H new ATOM 0 HA LYS C 15 5.089 7.136 -1.981 1.00 10.00 H new ATOM 0 HB2 LYS C 15 4.206 5.031 -0.859 1.00 10.00 H new ATOM 0 HB3 LYS C 15 3.430 4.587 -2.366 1.00 10.00 H new ATOM 0 HG2 LYS C 15 5.730 4.608 -3.470 1.00 10.00 H new ATOM 0 HG3 LYS C 15 6.432 4.860 -1.885 1.00 10.00 H new ATOM 0 HD2 LYS C 15 4.714 2.464 -2.675 1.00 10.00 H new ATOM 0 HD3 LYS C 15 6.464 2.460 -2.591 1.00 10.00 H new ATOM 0 HE2 LYS C 15 6.299 3.053 -0.134 1.00 10.00 H new ATOM 0 HE3 LYS C 15 4.556 2.916 -0.252 1.00 10.00 H new ATOM 0 HZ1 LYS C 15 5.541 0.887 0.563 1.00 10.00 H new ATOM 0 HZ2 LYS C 15 4.811 0.615 -0.946 1.00 10.00 H new ATOM 0 HZ3 LYS C 15 6.500 0.748 -0.831 1.00 10.00 H new HETATM 457 NA HSE C 16 5.031 7.653 -4.396 1.00 10.00 N HETATM 458 C1 HSE C 16 5.141 8.216 -5.729 1.00 10.00 C HETATM 459 C2 HSE C 16 6.620 8.406 -6.115 1.00 10.00 C HETATM 460 C3 HSE C 16 4.440 9.575 -5.698 1.00 10.00 C HETATM 461 O1 HSE C 16 7.531 8.130 -5.331 1.00 10.00 O HETATM 462 C4 HSE C 16 2.927 9.362 -5.791 1.00 10.00 C HETATM 463 O3 HSE C 16 2.661 9.055 -7.153 1.00 10.00 O HETATM 0 H42 HSE C 16 2.606 8.551 -5.138 1.00 10.00 H new HETATM 0 H41 HSE C 16 2.387 10.256 -5.479 1.00 10.00 H new HETATM 0 H32 HSE C 16 4.689 10.105 -4.779 1.00 10.00 H new HETATM 0 H31 HSE C 16 4.784 10.194 -6.526 1.00 10.00 H new HETATM 0 H1 HSE C 16 4.687 7.551 -6.463 1.00 10.00 H new ATOM 470 N ALA C 17 6.847 8.863 -7.355 1.00 10.00 N ATOM 471 CA ALA C 17 8.146 8.961 -8.012 1.00 10.00 C ATOM 472 C ALA C 17 8.055 9.968 -9.153 1.00 10.00 C ATOM 473 O ALA C 17 8.579 11.072 -9.064 1.00 10.00 O ATOM 474 CB ALA C 17 8.561 7.589 -8.553 1.00 10.00 C ATOM 0 HA ALA C 17 8.895 9.294 -7.294 1.00 10.00 H new ATOM 0 HB1 ALA C 17 9.532 7.669 -9.042 1.00 10.00 H new ATOM 0 HB2 ALA C 17 8.627 6.878 -7.729 1.00 10.00 H new ATOM 0 HB3 ALA C 17 7.819 7.242 -9.273 1.00 10.00 H new TER 480 ALA C 17