USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=5 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= -0.466 (180deg=-0.466) USER MOD Single : B 7 DC O5' : rot 180:sc= 0 USER MOD Single : B 9 DT C7 :methyl 150:sc= -1.76 (180deg=-1.76) USER MOD Single : B 12 DC O3' : rot 180:sc= 0 USER MOD Single : C 13 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.018) USER MOD Single : C 15 LYS NZ :NH3+ -152:sc= 0.00297 (180deg=-0.194) USER MOD ----------------------------------------------------------------- ATOM 1 O5' DG A 1 -1.818 -7.040 10.357 1.00 10.00 O ATOM 2 C5' DG A 1 -1.204 -6.165 9.430 1.00 10.00 C ATOM 3 C4' DG A 1 -0.519 -6.950 8.304 1.00 10.00 C ATOM 4 O4' DG A 1 -1.479 -7.631 7.524 1.00 10.00 O ATOM 5 C3' DG A 1 0.250 -6.025 7.347 1.00 10.00 C ATOM 6 O3' DG A 1 1.391 -6.636 6.769 1.00 10.00 O ATOM 7 C2' DG A 1 -0.783 -5.774 6.288 1.00 10.00 C ATOM 8 C1' DG A 1 -1.333 -7.180 6.198 1.00 10.00 C ATOM 9 N9 DG A 1 -2.629 -7.243 5.523 1.00 10.00 N ATOM 10 C8 DG A 1 -3.640 -6.359 5.688 1.00 10.00 C ATOM 11 N7 DG A 1 -4.736 -6.656 5.047 1.00 10.00 N ATOM 12 C5 DG A 1 -4.400 -7.831 4.369 1.00 10.00 C ATOM 13 C6 DG A 1 -5.170 -8.642 3.475 1.00 10.00 C ATOM 14 O6 DG A 1 -6.350 -8.513 3.148 1.00 10.00 O ATOM 15 N1 DG A 1 -4.430 -9.695 2.940 1.00 10.00 N ATOM 16 C2 DG A 1 -3.113 -9.966 3.268 1.00 10.00 C ATOM 17 N2 DG A 1 -2.535 -11.003 2.664 1.00 10.00 N ATOM 18 N3 DG A 1 -2.400 -9.245 4.146 1.00 10.00 N ATOM 19 C4 DG A 1 -3.096 -8.187 4.648 1.00 10.00 C ATOM 0 H5' DG A 1 -0.471 -5.543 9.943 1.00 10.00 H new ATOM 0 H5'' DG A 1 -1.952 -5.494 9.008 1.00 10.00 H new ATOM 0 H4' DG A 1 0.169 -7.643 8.788 1.00 10.00 H new ATOM 0 H3' DG A 1 0.642 -5.140 7.849 1.00 10.00 H new ATOM 0 H2' DG A 1 -1.532 -5.042 6.589 1.00 10.00 H new ATOM 0 H2'' DG A 1 -0.354 -5.424 5.349 1.00 10.00 H new ATOM 0 HO5' DG A 1 -2.247 -6.517 11.066 1.00 10.00 H new ATOM 0 H1' DG A 1 -0.652 -7.796 5.611 1.00 10.00 H new ATOM 0 H8 DG A 1 -3.546 -5.476 6.303 1.00 10.00 H new ATOM 0 H1 DG A 1 -4.889 -10.305 2.263 1.00 10.00 H new ATOM 0 H21 DG A 1 -1.566 -11.240 2.875 1.00 10.00 H new ATOM 0 H22 DG A 1 -3.062 -11.560 1.991 1.00 10.00 H new ATOM 32 P DC A 2 2.762 -6.839 7.583 1.00 10.00 P ATOM 33 OP1 DC A 2 2.672 -8.071 8.397 1.00 10.00 O ATOM 34 OP2 DC A 2 3.109 -5.555 8.234 1.00 10.00 O ATOM 35 O5' DC A 2 3.796 -7.067 6.368 1.00 10.00 O ATOM 36 C5' DC A 2 3.982 -8.329 5.743 1.00 10.00 C ATOM 37 C4' DC A 2 3.942 -8.257 4.205 1.00 10.00 C ATOM 38 O4' DC A 2 2.625 -8.511 3.726 1.00 10.00 O ATOM 39 C3' DC A 2 4.434 -6.949 3.585 1.00 10.00 C ATOM 40 O3' DC A 2 5.617 -7.188 2.834 1.00 10.00 O ATOM 41 C2' DC A 2 3.241 -6.512 2.782 1.00 10.00 C ATOM 42 C1' DC A 2 2.420 -7.772 2.542 1.00 10.00 C ATOM 43 N1 DC A 2 0.969 -7.510 2.330 1.00 10.00 N ATOM 44 C2 DC A 2 0.230 -8.193 1.345 1.00 10.00 C ATOM 45 O2 DC A 2 0.736 -9.059 0.634 1.00 10.00 O ATOM 46 N3 DC A 2 -1.089 -7.873 1.169 1.00 10.00 N ATOM 47 C4 DC A 2 -1.650 -6.881 1.869 1.00 10.00 C ATOM 48 N4 DC A 2 -2.932 -6.551 1.735 1.00 10.00 N ATOM 49 C5 DC A 2 -0.889 -6.125 2.792 1.00 10.00 C ATOM 50 C6 DC A 2 0.380 -6.496 3.031 1.00 10.00 C ATOM 0 H5' DC A 2 3.209 -9.015 6.088 1.00 10.00 H new ATOM 0 H5'' DC A 2 4.940 -8.744 6.056 1.00 10.00 H new ATOM 0 H4' DC A 2 4.647 -9.027 3.891 1.00 10.00 H new ATOM 0 H3' DC A 2 4.736 -6.169 4.284 1.00 10.00 H new ATOM 0 H2' DC A 2 2.660 -5.763 3.320 1.00 10.00 H new ATOM 0 H2'' DC A 2 3.548 -6.060 1.839 1.00 10.00 H new ATOM 0 H1' DC A 2 2.729 -8.283 1.630 1.00 10.00 H new ATOM 0 H41 DC A 2 -3.323 -5.788 2.287 1.00 10.00 H new ATOM 0 H42 DC A 2 -3.524 -7.061 1.080 1.00 10.00 H new ATOM 0 H5 DC A 2 -1.318 -5.270 3.293 1.00 10.00 H new ATOM 0 H6 DC A 2 0.946 -5.982 3.793 1.00 10.00 H new ATOM 62 P DT A 3 6.327 -6.073 1.903 1.00 10.00 P ATOM 63 OP1 DT A 3 7.735 -6.473 1.688 1.00 10.00 O ATOM 64 OP2 DT A 3 6.019 -4.729 2.444 1.00 10.00 O ATOM 65 O5' DT A 3 5.530 -6.264 0.521 1.00 10.00 O ATOM 66 C5' DT A 3 5.493 -7.516 -0.142 1.00 10.00 C ATOM 67 C4' DT A 3 4.697 -7.431 -1.447 1.00 10.00 C ATOM 68 O4' DT A 3 3.308 -7.297 -1.212 1.00 10.00 O ATOM 69 C3' DT A 3 5.120 -6.234 -2.298 1.00 10.00 C ATOM 70 O3' DT A 3 5.361 -6.705 -3.615 1.00 10.00 O ATOM 71 C2' DT A 3 4.002 -5.242 -2.135 1.00 10.00 C ATOM 72 C1' DT A 3 2.833 -6.173 -1.935 1.00 10.00 C ATOM 73 N1 DT A 3 1.705 -5.565 -1.201 1.00 10.00 N ATOM 74 C2 DT A 3 0.398 -5.703 -1.652 1.00 10.00 C ATOM 75 O2 DT A 3 0.102 -6.331 -2.666 1.00 10.00 O ATOM 76 N3 DT A 3 -0.573 -5.071 -0.877 1.00 10.00 N ATOM 77 C4 DT A 3 -0.353 -4.317 0.273 1.00 10.00 C ATOM 78 O4 DT A 3 -1.314 -3.811 0.856 1.00 10.00 O ATOM 79 C5 DT A 3 1.049 -4.236 0.664 1.00 10.00 C ATOM 80 C7 DT A 3 1.541 -3.460 1.869 1.00 10.00 C ATOM 81 C6 DT A 3 1.986 -4.864 -0.071 1.00 10.00 C ATOM 0 H5' DT A 3 5.044 -8.263 0.512 1.00 10.00 H new ATOM 0 H5'' DT A 3 6.509 -7.848 -0.354 1.00 10.00 H new ATOM 0 H4' DT A 3 4.907 -8.364 -1.971 1.00 10.00 H new ATOM 0 H3' DT A 3 6.047 -5.738 -2.012 1.00 10.00 H new ATOM 0 H2' DT A 3 4.156 -4.581 -1.282 1.00 10.00 H new ATOM 0 H2'' DT A 3 3.880 -4.607 -3.013 1.00 10.00 H new ATOM 0 H1' DT A 3 2.444 -6.439 -2.918 1.00 10.00 H new ATOM 0 H3 DT A 3 -1.541 -5.171 -1.183 1.00 10.00 H new ATOM 0 H71 DT A 3 2.437 -3.936 2.267 1.00 10.00 H new ATOM 0 H72 DT A 3 1.774 -2.437 1.573 1.00 10.00 H new ATOM 0 H73 DT A 3 0.766 -3.448 2.635 1.00 10.00 H new ATOM 0 H6 DT A 3 3.014 -4.808 0.254 1.00 10.00 H new ATOM 94 P DA A 4 6.320 -5.935 -4.651 1.00 10.00 P ATOM 95 OP1 DA A 4 6.707 -6.891 -5.714 1.00 10.00 O ATOM 96 OP2 DA A 4 7.376 -5.219 -3.900 1.00 10.00 O ATOM 97 O5' DA A 4 5.314 -4.839 -5.245 1.00 10.00 O ATOM 98 C5' DA A 4 4.581 -5.031 -6.441 1.00 10.00 C ATOM 99 C4' DA A 4 3.818 -3.748 -6.796 1.00 10.00 C ATOM 100 O4' DA A 4 2.634 -3.668 -6.039 1.00 10.00 O ATOM 101 C3' DA A 4 4.653 -2.467 -6.564 1.00 10.00 C ATOM 102 O3' DA A 4 5.181 -1.735 -7.672 1.00 10.00 O ATOM 103 C2' DA A 4 3.698 -1.626 -5.737 1.00 10.00 C ATOM 104 C1' DA A 4 2.330 -2.311 -5.821 1.00 10.00 C ATOM 105 N9 DA A 4 1.531 -2.306 -4.591 1.00 10.00 N ATOM 106 C8 DA A 4 2.036 -2.365 -3.343 1.00 10.00 C ATOM 107 N7 DA A 4 1.157 -2.323 -2.382 1.00 10.00 N ATOM 108 C5 DA A 4 -0.053 -2.272 -3.079 1.00 10.00 C ATOM 109 C6 DA A 4 -1.407 -2.169 -2.678 1.00 10.00 C ATOM 110 N6 DA A 4 -1.802 -2.053 -1.411 1.00 10.00 N ATOM 111 N1 DA A 4 -2.364 -2.142 -3.620 1.00 10.00 N ATOM 112 C2 DA A 4 -2.009 -2.190 -4.901 1.00 10.00 C ATOM 113 N3 DA A 4 -0.783 -2.259 -5.418 1.00 10.00 N ATOM 114 C4 DA A 4 0.166 -2.297 -4.439 1.00 10.00 C ATOM 0 H5' DA A 4 3.882 -5.859 -6.321 1.00 10.00 H new ATOM 0 H5'' DA A 4 5.257 -5.299 -7.253 1.00 10.00 H new ATOM 0 H4' DA A 4 3.591 -3.805 -7.861 1.00 10.00 H new ATOM 0 H3' DA A 4 5.604 -2.750 -6.112 1.00 10.00 H new ATOM 0 H2' DA A 4 4.036 -1.560 -4.703 1.00 10.00 H new ATOM 0 H2'' DA A 4 3.646 -0.607 -6.121 1.00 10.00 H new ATOM 0 H1' DA A 4 1.751 -1.784 -6.579 1.00 10.00 H new ATOM 0 H8 DA A 4 3.096 -2.442 -3.152 1.00 10.00 H new ATOM 0 H61 DA A 4 -2.796 -1.983 -1.191 1.00 10.00 H new ATOM 0 H62 DA A 4 -1.111 -2.034 -0.661 1.00 10.00 H new ATOM 0 H2 DA A 4 -2.820 -2.171 -5.614 1.00 10.00 H new ATOM 126 P DC A 5 4.789 -1.914 -9.235 1.00 10.00 P ATOM 127 OP1 DC A 5 4.866 -3.343 -9.615 1.00 10.00 O ATOM 128 OP2 DC A 5 5.588 -0.933 -10.003 1.00 10.00 O ATOM 129 O5' DC A 5 3.253 -1.432 -9.235 1.00 10.00 O ATOM 130 C5' DC A 5 2.982 -0.064 -9.044 1.00 10.00 C ATOM 131 C4' DC A 5 1.497 0.296 -9.092 1.00 10.00 C ATOM 132 O4' DC A 5 0.807 -0.147 -7.927 1.00 10.00 O ATOM 133 C3' DC A 5 1.407 1.811 -9.137 1.00 10.00 C ATOM 134 O3' DC A 5 0.742 2.348 -10.286 1.00 10.00 O ATOM 135 C2' DC A 5 0.856 2.188 -7.793 1.00 10.00 C ATOM 136 C1' DC A 5 0.125 0.953 -7.346 1.00 10.00 C ATOM 137 N1 DC A 5 0.041 0.934 -5.877 1.00 10.00 N ATOM 138 C2 DC A 5 -1.195 1.082 -5.241 1.00 10.00 C ATOM 139 O2 DC A 5 -2.238 1.195 -5.882 1.00 10.00 O ATOM 140 N3 DC A 5 -1.226 1.096 -3.882 1.00 10.00 N ATOM 141 C4 DC A 5 -0.103 0.968 -3.169 1.00 10.00 C ATOM 142 N4 DC A 5 -0.230 0.928 -1.846 1.00 10.00 N ATOM 143 C5 DC A 5 1.185 0.847 -3.807 1.00 10.00 C ATOM 144 C6 DC A 5 1.200 0.875 -5.159 1.00 10.00 C ATOM 0 H5' DC A 5 3.508 0.509 -9.808 1.00 10.00 H new ATOM 0 H5'' DC A 5 3.387 0.244 -8.080 1.00 10.00 H new ATOM 0 H4' DC A 5 1.044 -0.182 -9.960 1.00 10.00 H new ATOM 0 H3' DC A 5 2.379 2.279 -9.292 1.00 10.00 H new ATOM 0 H2' DC A 5 1.650 2.457 -7.096 1.00 10.00 H new ATOM 0 H2'' DC A 5 0.187 3.046 -7.861 1.00 10.00 H new ATOM 0 H1' DC A 5 -0.912 0.915 -7.678 1.00 10.00 H new ATOM 0 H41 DC A 5 0.597 0.831 -1.257 1.00 10.00 H new ATOM 0 H42 DC A 5 -1.155 0.994 -1.420 1.00 10.00 H new ATOM 0 H5 DC A 5 2.093 0.739 -3.233 1.00 10.00 H new ATOM 0 H6 DC A 5 2.146 0.850 -5.680 1.00 10.00 H new HETATM 156 P1 PGN A 6 -1.268 8.819 -9.824 1.00 10.00 P HETATM 157 O4P PGN A 6 -1.943 10.091 -9.481 1.00 10.00 O HETATM 158 O5P PGN A 6 -1.065 8.480 -11.251 1.00 10.00 O HETATM 159 P PGN A 6 -0.858 2.256 -10.601 1.00 10.00 P HETATM 160 OP1 PGN A 6 -1.396 0.962 -10.121 1.00 10.00 O HETATM 161 OP2 PGN A 6 -1.051 2.647 -12.015 1.00 10.00 O HETATM 162 O5' PGN A 6 -1.437 3.438 -9.670 1.00 10.00 O HETATM 163 C5' PGN A 6 -2.710 4.033 -9.854 1.00 10.00 C HETATM 164 C4' PGN A 6 -2.818 5.288 -8.968 1.00 10.00 C HETATM 165 O4' PGN A 6 -2.883 4.930 -7.599 1.00 10.00 O HETATM 166 C3' PGN A 6 -1.662 6.270 -9.191 1.00 10.00 C HETATM 167 O3' PGN A 6 -2.114 7.617 -9.152 1.00 10.00 O HETATM 168 C2' PGN A 6 -0.850 5.972 -7.937 1.00 10.00 C HETATM 169 C1' PGN A 6 -1.944 5.733 -6.924 1.00 10.00 C HETATM 170 N9 PGN A 6 -1.486 5.121 -5.660 1.00 10.00 N HETATM 171 C8 PGN A 6 -0.205 4.799 -5.332 1.00 10.00 C HETATM 172 N7 PGN A 6 -0.016 4.427 -4.101 1.00 10.00 N HETATM 173 C5 PGN A 6 -1.288 4.531 -3.550 1.00 10.00 C HETATM 174 C6 PGN A 6 -1.715 4.315 -2.204 1.00 10.00 C HETATM 175 O6 PGN A 6 -1.034 3.986 -1.236 1.00 10.00 O HETATM 176 N1 PGN A 6 -3.077 4.540 -2.036 1.00 10.00 N HETATM 177 C2 PGN A 6 -3.939 4.901 -3.052 1.00 10.00 C HETATM 178 N2 PGN A 6 -5.223 5.044 -2.711 1.00 10.00 N HETATM 179 N3 PGN A 6 -3.544 5.125 -4.318 1.00 10.00 N HETATM 180 C4 PGN A 6 -2.205 4.928 -4.502 1.00 10.00 C HETATM 0 HN22 PGN A 6 -5.911 5.310 -3.415 1.00 10.00 H new HETATM 0 HN21 PGN A 6 -5.515 4.888 -1.746 1.00 10.00 H new HETATM 0 H5'' PGN A 6 -2.851 4.300 -10.901 1.00 10.00 H new HETATM 0 H2'' PGN A 6 -0.208 5.100 -8.061 1.00 10.00 H new HETATM 0 HN1 PGN A 6 -3.465 4.431 -1.099 1.00 10.00 H new HETATM 0 H8 PGN A 6 0.609 4.850 -6.055 1.00 10.00 H new HETATM 0 H5' PGN A 6 -3.496 3.323 -9.597 1.00 10.00 H new HETATM 0 H4' PGN A 6 -3.739 5.793 -9.259 1.00 10.00 H new HETATM 0 H3' PGN A 6 -1.146 6.163 -10.145 1.00 10.00 H new HETATM 0 H2' PGN A 6 -0.206 6.805 -7.657 1.00 10.00 H new HETATM 0 H1' PGN A 6 -2.365 6.680 -6.586 1.00 10.00 H new TER 192 PGN A 6 ATOM 193 O5' DC B 7 -6.488 6.691 6.434 1.00 10.00 O ATOM 194 C5' DC B 7 -7.111 5.508 5.978 1.00 10.00 C ATOM 195 C4' DC B 7 -7.838 5.752 4.648 1.00 10.00 C ATOM 196 O4' DC B 7 -6.890 6.025 3.615 1.00 10.00 O ATOM 197 C3' DC B 7 -8.634 4.507 4.224 1.00 10.00 C ATOM 198 O3' DC B 7 -9.948 4.808 3.744 1.00 10.00 O ATOM 199 C2' DC B 7 -7.666 3.824 3.289 1.00 10.00 C ATOM 200 C1' DC B 7 -6.841 4.944 2.693 1.00 10.00 C ATOM 201 N1 DC B 7 -5.443 4.545 2.413 1.00 10.00 N ATOM 202 C2 DC B 7 -4.901 4.750 1.135 1.00 10.00 C ATOM 203 O2 DC B 7 -5.546 5.282 0.229 1.00 10.00 O ATOM 204 N3 DC B 7 -3.624 4.334 0.900 1.00 10.00 N ATOM 205 C4 DC B 7 -2.926 3.681 1.839 1.00 10.00 C ATOM 206 N4 DC B 7 -1.676 3.321 1.564 1.00 10.00 N ATOM 207 C5 DC B 7 -3.501 3.390 3.119 1.00 10.00 C ATOM 208 C6 DC B 7 -4.728 3.874 3.372 1.00 10.00 C ATOM 0 H5' DC B 7 -7.821 5.154 6.726 1.00 10.00 H new ATOM 0 H5'' DC B 7 -6.364 4.724 5.851 1.00 10.00 H new ATOM 0 H4' DC B 7 -8.511 6.597 4.792 1.00 10.00 H new ATOM 0 H3' DC B 7 -8.920 3.833 5.031 1.00 10.00 H new ATOM 0 H2' DC B 7 -7.037 3.112 3.823 1.00 10.00 H new ATOM 0 H2'' DC B 7 -8.192 3.266 2.514 1.00 10.00 H new ATOM 0 HO5' DC B 7 -6.032 6.514 7.283 1.00 10.00 H new ATOM 0 H1' DC B 7 -7.255 5.227 1.725 1.00 10.00 H new ATOM 0 H41 DC B 7 -1.123 2.823 2.262 1.00 10.00 H new ATOM 0 H42 DC B 7 -1.270 3.543 0.655 1.00 10.00 H new ATOM 0 H5 DC B 7 -2.968 2.804 3.853 1.00 10.00 H new ATOM 0 H6 DC B 7 -5.161 3.732 4.351 1.00 10.00 H new ATOM 221 P DG B 8 -10.321 5.658 2.407 1.00 10.00 P ATOM 222 OP1 DG B 8 -9.374 6.778 2.219 1.00 10.00 O ATOM 223 OP2 DG B 8 -11.770 5.946 2.465 1.00 10.00 O ATOM 224 O5' DG B 8 -10.067 4.559 1.265 1.00 10.00 O ATOM 225 C5' DG B 8 -10.411 4.768 -0.091 1.00 10.00 C ATOM 226 C4' DG B 8 -10.063 3.518 -0.913 1.00 10.00 C ATOM 227 O4' DG B 8 -8.656 3.322 -0.868 1.00 10.00 O ATOM 228 C3' DG B 8 -10.746 2.247 -0.352 1.00 10.00 C ATOM 229 O3' DG B 8 -11.217 1.303 -1.301 1.00 10.00 O ATOM 230 C2' DG B 8 -9.588 1.562 0.337 1.00 10.00 C ATOM 231 C1' DG B 8 -8.430 1.960 -0.591 1.00 10.00 C ATOM 232 N9 DG B 8 -7.053 1.723 -0.086 1.00 10.00 N ATOM 233 C8 DG B 8 -6.640 1.312 1.155 1.00 10.00 C ATOM 234 N7 DG B 8 -5.360 1.108 1.273 1.00 10.00 N ATOM 235 C5 DG B 8 -4.877 1.326 -0.012 1.00 10.00 C ATOM 236 C6 DG B 8 -3.555 1.148 -0.542 1.00 10.00 C ATOM 237 O6 DG B 8 -2.534 0.824 0.057 1.00 10.00 O ATOM 238 N1 DG B 8 -3.491 1.352 -1.918 1.00 10.00 N ATOM 239 C2 DG B 8 -4.594 1.672 -2.695 1.00 10.00 C ATOM 240 N2 DG B 8 -4.422 1.767 -4.014 1.00 10.00 N ATOM 241 N3 DG B 8 -5.830 1.866 -2.201 1.00 10.00 N ATOM 242 C4 DG B 8 -5.909 1.675 -0.854 1.00 10.00 C ATOM 0 H5' DG B 8 -9.876 5.633 -0.483 1.00 10.00 H new ATOM 0 H5'' DG B 8 -11.475 4.986 -0.176 1.00 10.00 H new ATOM 0 H4' DG B 8 -10.416 3.677 -1.932 1.00 10.00 H new ATOM 0 H3' DG B 8 -11.622 2.545 0.224 1.00 10.00 H new ATOM 0 H2' DG B 8 -9.443 1.919 1.357 1.00 10.00 H new ATOM 0 H2'' DG B 8 -9.720 0.482 0.394 1.00 10.00 H new ATOM 0 H1' DG B 8 -8.445 1.315 -1.469 1.00 10.00 H new ATOM 0 H8 DG B 8 -7.327 1.168 1.976 1.00 10.00 H new ATOM 0 H1 DG B 8 -2.585 1.261 -2.378 1.00 10.00 H new ATOM 0 H21 DG B 8 -5.212 2.001 -4.616 1.00 10.00 H new ATOM 0 H22 DG B 8 -3.501 1.606 -4.421 1.00 10.00 H new ATOM 254 P DT B 9 -12.339 1.654 -2.385 1.00 10.00 P ATOM 255 OP1 DT B 9 -13.147 2.794 -1.892 1.00 10.00 O ATOM 256 OP2 DT B 9 -13.004 0.404 -2.814 1.00 10.00 O ATOM 257 O5' DT B 9 -11.363 2.200 -3.539 1.00 10.00 O ATOM 258 C5' DT B 9 -10.987 1.470 -4.685 1.00 10.00 C ATOM 259 C4' DT B 9 -10.065 0.251 -4.548 1.00 10.00 C ATOM 260 O4' DT B 9 -8.917 0.290 -3.742 1.00 10.00 O ATOM 261 C3' DT B 9 -10.702 -1.131 -4.573 1.00 10.00 C ATOM 262 O3' DT B 9 -10.926 -1.507 -5.918 1.00 10.00 O ATOM 263 C2' DT B 9 -9.569 -1.872 -3.922 1.00 10.00 C ATOM 264 C1' DT B 9 -8.335 -0.978 -4.040 1.00 10.00 C ATOM 265 N1 DT B 9 -7.257 -1.265 -3.097 1.00 10.00 N ATOM 266 C2 DT B 9 -5.929 -1.449 -3.486 1.00 10.00 C ATOM 267 O2 DT B 9 -5.562 -1.418 -4.658 1.00 10.00 O ATOM 268 N3 DT B 9 -5.029 -1.673 -2.449 1.00 10.00 N ATOM 269 C4 DT B 9 -5.357 -1.741 -1.092 1.00 10.00 C ATOM 270 O4 DT B 9 -4.485 -1.879 -0.244 1.00 10.00 O ATOM 271 C5 DT B 9 -6.778 -1.597 -0.826 1.00 10.00 C ATOM 272 C7 DT B 9 -7.434 -1.700 0.508 1.00 10.00 C ATOM 273 C6 DT B 9 -7.640 -1.344 -1.814 1.00 10.00 C ATOM 0 H5' DT B 9 -10.504 2.167 -5.370 1.00 10.00 H new ATOM 0 H5'' DT B 9 -11.903 1.131 -5.169 1.00 10.00 H new ATOM 0 H4' DT B 9 -9.641 0.432 -5.536 1.00 10.00 H new ATOM 0 H3' DT B 9 -11.671 -1.273 -4.094 1.00 10.00 H new ATOM 0 H2' DT B 9 -9.795 -2.084 -2.877 1.00 10.00 H new ATOM 0 H2'' DT B 9 -9.401 -2.831 -4.413 1.00 10.00 H new ATOM 0 H1' DT B 9 -7.841 -1.089 -5.005 1.00 10.00 H new ATOM 0 H3 DT B 9 -4.048 -1.798 -2.700 1.00 10.00 H new ATOM 0 H71 DT B 9 -8.321 -1.067 0.527 1.00 10.00 H new ATOM 0 H72 DT B 9 -7.723 -2.735 0.692 1.00 10.00 H new ATOM 0 H73 DT B 9 -6.739 -1.374 1.282 1.00 10.00 H new ATOM 0 H6 DT B 9 -8.682 -1.198 -1.571 1.00 10.00 H new ATOM 286 P DA B 10 -11.602 -2.908 -6.364 1.00 10.00 P ATOM 287 OP1 DA B 10 -12.190 -2.727 -7.712 1.00 10.00 O ATOM 288 OP2 DA B 10 -12.449 -3.436 -5.268 1.00 10.00 O ATOM 289 O5' DA B 10 -10.302 -3.850 -6.488 1.00 10.00 O ATOM 290 C5' DA B 10 -9.290 -3.589 -7.445 1.00 10.00 C ATOM 291 C4' DA B 10 -8.164 -4.621 -7.361 1.00 10.00 C ATOM 292 O4' DA B 10 -7.276 -4.368 -6.293 1.00 10.00 O ATOM 293 C3' DA B 10 -8.673 -6.062 -7.251 1.00 10.00 C ATOM 294 O3' DA B 10 -8.266 -6.781 -8.401 1.00 10.00 O ATOM 295 C2' DA B 10 -8.021 -6.490 -5.954 1.00 10.00 C ATOM 296 C1' DA B 10 -6.797 -5.613 -5.833 1.00 10.00 C ATOM 297 N9 DA B 10 -6.390 -5.436 -4.436 1.00 10.00 N ATOM 298 C8 DA B 10 -7.213 -4.951 -3.482 1.00 10.00 C ATOM 299 N7 DA B 10 -6.634 -4.686 -2.342 1.00 10.00 N ATOM 300 C5 DA B 10 -5.314 -5.094 -2.557 1.00 10.00 C ATOM 301 C6 DA B 10 -4.138 -5.113 -1.759 1.00 10.00 C ATOM 302 N6 DA B 10 -4.015 -4.658 -0.511 1.00 10.00 N ATOM 303 N1 DA B 10 -3.042 -5.694 -2.250 1.00 10.00 N ATOM 304 C2 DA B 10 -3.065 -6.217 -3.463 1.00 10.00 C ATOM 305 N3 DA B 10 -4.060 -6.210 -4.350 1.00 10.00 N ATOM 306 C4 DA B 10 -5.173 -5.615 -3.829 1.00 10.00 C ATOM 0 H5' DA B 10 -8.883 -2.591 -7.284 1.00 10.00 H new ATOM 0 H5'' DA B 10 -9.722 -3.600 -8.446 1.00 10.00 H new ATOM 0 H4' DA B 10 -7.628 -4.515 -8.304 1.00 10.00 H new ATOM 0 H3' DA B 10 -9.752 -6.216 -7.223 1.00 10.00 H new ATOM 0 H2' DA B 10 -8.694 -6.350 -5.108 1.00 10.00 H new ATOM 0 H2'' DA B 10 -7.751 -7.546 -5.976 1.00 10.00 H new ATOM 0 H1' DA B 10 -5.943 -6.027 -6.369 1.00 10.00 H new ATOM 0 H8 DA B 10 -8.268 -4.794 -3.649 1.00 10.00 H new ATOM 0 H61 DA B 10 -3.118 -4.723 -0.031 1.00 10.00 H new ATOM 0 H62 DA B 10 -4.818 -4.245 -0.037 1.00 10.00 H new ATOM 0 H2 DA B 10 -2.160 -6.715 -3.777 1.00 10.00 H new ATOM 318 P DG B 11 -8.766 -8.285 -8.706 1.00 10.00 P ATOM 319 OP1 DG B 11 -8.602 -8.546 -10.154 1.00 10.00 O ATOM 320 OP2 DG B 11 -10.086 -8.501 -8.071 1.00 10.00 O ATOM 321 O5' DG B 11 -7.687 -9.144 -7.898 1.00 10.00 O ATOM 322 C5' DG B 11 -6.330 -9.191 -8.295 1.00 10.00 C ATOM 323 C4' DG B 11 -5.534 -10.028 -7.293 1.00 10.00 C ATOM 324 O4' DG B 11 -5.304 -9.349 -6.091 1.00 10.00 O ATOM 325 C3' DG B 11 -6.176 -11.373 -6.953 1.00 10.00 C ATOM 326 O3' DG B 11 -5.282 -12.443 -7.220 1.00 10.00 O ATOM 327 C2' DG B 11 -6.541 -11.185 -5.499 1.00 10.00 C ATOM 328 C1' DG B 11 -5.348 -10.339 -5.097 1.00 10.00 C ATOM 329 N9 DG B 11 -5.524 -9.612 -3.839 1.00 10.00 N ATOM 330 C8 DG B 11 -6.628 -8.883 -3.551 1.00 10.00 C ATOM 331 N7 DG B 11 -6.596 -8.268 -2.405 1.00 10.00 N ATOM 332 C5 DG B 11 -5.309 -8.546 -1.944 1.00 10.00 C ATOM 333 C6 DG B 11 -4.642 -8.075 -0.773 1.00 10.00 C ATOM 334 O6 DG B 11 -5.133 -7.447 0.161 1.00 10.00 O ATOM 335 N1 DG B 11 -3.271 -8.344 -0.788 1.00 10.00 N ATOM 336 C2 DG B 11 -2.668 -9.195 -1.700 1.00 10.00 C ATOM 337 N2 DG B 11 -1.372 -9.473 -1.511 1.00 10.00 N ATOM 338 N3 DG B 11 -3.317 -9.730 -2.753 1.00 10.00 N ATOM 339 C4 DG B 11 -4.621 -9.334 -2.841 1.00 10.00 C ATOM 0 H5' DG B 11 -5.921 -8.182 -8.349 1.00 10.00 H new ATOM 0 H5'' DG B 11 -6.247 -9.622 -9.293 1.00 10.00 H new ATOM 0 H4' DG B 11 -4.592 -10.213 -7.810 1.00 10.00 H new ATOM 0 H3' DG B 11 -7.048 -11.643 -7.548 1.00 10.00 H new ATOM 0 H2' DG B 11 -7.493 -10.673 -5.361 1.00 10.00 H new ATOM 0 H2'' DG B 11 -6.602 -12.124 -4.950 1.00 10.00 H new ATOM 0 H1' DG B 11 -4.475 -10.982 -4.984 1.00 10.00 H new ATOM 0 H8 DG B 11 -7.472 -8.817 -4.222 1.00 10.00 H new ATOM 0 H1 DG B 11 -2.682 -7.889 -0.090 1.00 10.00 H new ATOM 0 H21 DG B 11 -0.884 -10.095 -2.156 1.00 10.00 H new ATOM 0 H22 DG B 11 -0.872 -9.063 -0.722 1.00 10.00 H new ATOM 351 P DC B 12 -5.751 -13.993 -7.213 1.00 10.00 P ATOM 352 OP1 DC B 12 -4.876 -14.738 -8.146 1.00 10.00 O ATOM 353 OP2 DC B 12 -7.220 -14.059 -7.381 1.00 10.00 O ATOM 354 O5' DC B 12 -5.407 -14.441 -5.709 1.00 10.00 O ATOM 355 C5' DC B 12 -4.083 -14.740 -5.305 1.00 10.00 C ATOM 356 C4' DC B 12 -3.994 -14.808 -3.779 1.00 10.00 C ATOM 357 O4' DC B 12 -4.181 -13.525 -3.215 1.00 10.00 O ATOM 358 C3' DC B 12 -5.051 -15.694 -3.110 1.00 10.00 C ATOM 359 O3' DC B 12 -4.633 -17.039 -2.989 1.00 10.00 O ATOM 360 C2' DC B 12 -5.266 -15.031 -1.756 1.00 10.00 C ATOM 361 C1' DC B 12 -4.444 -13.741 -1.843 1.00 10.00 C ATOM 362 N1 DC B 12 -5.163 -12.619 -1.211 1.00 10.00 N ATOM 363 C2 DC B 12 -4.851 -12.208 0.088 1.00 10.00 C ATOM 364 O2 DC B 12 -3.879 -12.664 0.689 1.00 10.00 O ATOM 365 N3 DC B 12 -5.661 -11.287 0.688 1.00 10.00 N ATOM 366 C4 DC B 12 -6.754 -10.821 0.063 1.00 10.00 C ATOM 367 N4 DC B 12 -7.497 -9.905 0.686 1.00 10.00 N ATOM 368 C5 DC B 12 -7.114 -11.276 -1.250 1.00 10.00 C ATOM 369 C6 DC B 12 -6.266 -12.140 -1.849 1.00 10.00 C ATOM 0 H5' DC B 12 -3.400 -13.979 -5.682 1.00 10.00 H new ATOM 0 H5'' DC B 12 -3.770 -15.691 -5.737 1.00 10.00 H new ATOM 0 H4' DC B 12 -3.005 -15.228 -3.597 1.00 10.00 H new ATOM 0 H3' DC B 12 -5.968 -15.761 -3.695 1.00 10.00 H new ATOM 0 H2' DC B 12 -6.321 -14.821 -1.577 1.00 10.00 H new ATOM 0 H2'' DC B 12 -4.924 -15.668 -0.940 1.00 10.00 H new ATOM 0 HO3' DC B 12 -5.339 -17.563 -2.556 1.00 10.00 H new ATOM 0 H1' DC B 12 -3.503 -13.821 -1.298 1.00 10.00 H new ATOM 0 H41 DC B 12 -8.333 -9.533 0.235 1.00 10.00 H new ATOM 0 H42 DC B 12 -7.229 -9.576 1.614 1.00 10.00 H new ATOM 0 H5 DC B 12 -8.020 -10.943 -1.736 1.00 10.00 H new ATOM 0 H6 DC B 12 -6.468 -12.459 -2.861 1.00 10.00 H new TER 382 DC B 12 HETATM 383 C ACE C 12 0.300 14.562 -2.864 1.00 10.00 C HETATM 384 O ACE C 12 -0.453 15.383 -2.338 1.00 10.00 O HETATM 385 CH3 ACE C 12 1.433 15.016 -3.779 1.00 10.00 C HETATM 0 H1 ACE C 12 2.387 14.686 -3.368 1.00 10.00 H new HETATM 0 H2 ACE C 12 1.296 14.583 -4.770 1.00 10.00 H new HETATM 0 H3 ACE C 12 1.427 16.103 -3.854 1.00 10.00 H new ATOM 389 N LYS C 13 0.170 13.238 -2.735 1.00 10.00 N ATOM 390 CA LYS C 13 -0.956 12.506 -2.156 1.00 10.00 C ATOM 391 C LYS C 13 -0.432 11.196 -1.555 1.00 10.00 C ATOM 392 O LYS C 13 -0.410 11.046 -0.335 1.00 10.00 O ATOM 393 CB LYS C 13 -2.048 12.244 -3.215 1.00 10.00 C ATOM 394 CG LYS C 13 -2.820 13.504 -3.626 1.00 10.00 C ATOM 395 CD LYS C 13 -3.969 13.155 -4.583 1.00 10.00 C ATOM 396 CE LYS C 13 -4.709 14.405 -5.073 1.00 10.00 C ATOM 397 NZ LYS C 13 -5.381 15.131 -3.978 1.00 10.00 N ATOM 0 H LYS C 13 0.903 12.606 -3.056 1.00 10.00 H new ATOM 0 HA LYS C 13 -1.417 13.103 -1.369 1.00 10.00 H new ATOM 0 HB2 LYS C 13 -1.586 11.806 -4.100 1.00 10.00 H new ATOM 0 HB3 LYS C 13 -2.751 11.508 -2.825 1.00 10.00 H new ATOM 0 HG2 LYS C 13 -3.217 13.997 -2.739 1.00 10.00 H new ATOM 0 HG3 LYS C 13 -2.143 14.210 -4.107 1.00 10.00 H new ATOM 0 HD2 LYS C 13 -3.574 12.609 -5.439 1.00 10.00 H new ATOM 0 HD3 LYS C 13 -4.672 12.492 -4.079 1.00 10.00 H new ATOM 0 HE2 LYS C 13 -4.002 15.072 -5.566 1.00 10.00 H new ATOM 0 HE3 LYS C 13 -5.448 14.116 -5.820 1.00 10.00 H new ATOM 0 HZ1 LYS C 13 -5.935 15.918 -4.372 1.00 10.00 H new ATOM 0 HZ2 LYS C 13 -6.014 14.482 -3.469 1.00 10.00 H new ATOM 0 HZ3 LYS C 13 -4.667 15.505 -3.321 1.00 10.00 H new ATOM 411 N TRP C 14 -0.029 10.255 -2.420 1.00 10.00 N ATOM 412 CA TRP C 14 0.363 8.891 -2.088 1.00 10.00 C ATOM 413 C TRP C 14 1.153 8.238 -3.240 1.00 10.00 C ATOM 414 O TRP C 14 0.599 7.553 -4.098 1.00 10.00 O ATOM 415 CB TRP C 14 -0.828 8.043 -1.576 1.00 10.00 C ATOM 416 CG TRP C 14 -2.224 8.178 -2.141 1.00 10.00 C ATOM 417 CD1 TRP C 14 -3.340 7.797 -1.475 1.00 10.00 C ATOM 418 CD2 TRP C 14 -2.708 8.636 -3.448 1.00 10.00 C ATOM 419 NE1 TRP C 14 -4.450 7.984 -2.270 1.00 10.00 N ATOM 420 CE2 TRP C 14 -4.124 8.511 -3.494 1.00 10.00 C ATOM 421 CE3 TRP C 14 -2.105 9.141 -4.611 1.00 10.00 C ATOM 422 CZ2 TRP C 14 -4.892 8.880 -4.610 1.00 10.00 C ATOM 423 CZ3 TRP C 14 -2.841 9.450 -5.769 1.00 10.00 C ATOM 424 CH2 TRP C 14 -4.246 9.363 -5.759 1.00 10.00 C ATOM 0 H TRP C 14 0.033 10.441 -3.421 1.00 10.00 H new ATOM 0 HA TRP C 14 1.051 8.937 -1.244 1.00 10.00 H new ATOM 0 HB2 TRP C 14 -0.542 6.998 -1.698 1.00 10.00 H new ATOM 0 HB3 TRP C 14 -0.906 8.229 -0.505 1.00 10.00 H new ATOM 0 HD1 TRP C 14 -3.357 7.404 -0.469 1.00 10.00 H new ATOM 0 HE1 TRP C 14 -5.402 7.757 -1.982 1.00 10.00 H new ATOM 0 HE3 TRP C 14 -1.036 9.298 -4.617 1.00 10.00 H new ATOM 0 HZ2 TRP C 14 -5.968 8.793 -4.585 1.00 10.00 H new ATOM 0 HZ3 TRP C 14 -2.327 9.755 -6.668 1.00 10.00 H new ATOM 0 HH2 TRP C 14 -4.819 9.664 -6.624 1.00 10.00 H new ATOM 435 N LYS C 15 2.476 8.457 -3.202 1.00 10.00 N ATOM 436 CA LYS C 15 3.567 7.975 -4.062 1.00 10.00 C ATOM 437 C LYS C 15 3.205 7.650 -5.535 1.00 10.00 C ATOM 438 O LYS C 15 3.265 6.509 -5.993 1.00 10.00 O ATOM 439 CB LYS C 15 4.265 6.797 -3.338 1.00 10.00 C ATOM 440 CG LYS C 15 3.356 5.588 -3.024 1.00 10.00 C ATOM 441 CD LYS C 15 4.096 4.516 -2.215 1.00 10.00 C ATOM 442 CE LYS C 15 3.263 3.236 -2.085 1.00 10.00 C ATOM 443 NZ LYS C 15 1.996 3.455 -1.362 1.00 10.00 N ATOM 0 H LYS C 15 2.855 9.057 -2.469 1.00 10.00 H new ATOM 0 HA LYS C 15 4.251 8.813 -4.196 1.00 10.00 H new ATOM 0 HB2 LYS C 15 5.098 6.455 -3.953 1.00 10.00 H new ATOM 0 HB3 LYS C 15 4.689 7.165 -2.404 1.00 10.00 H new ATOM 0 HG2 LYS C 15 2.482 5.925 -2.467 1.00 10.00 H new ATOM 0 HG3 LYS C 15 2.993 5.154 -3.956 1.00 10.00 H new ATOM 0 HD2 LYS C 15 5.046 4.286 -2.697 1.00 10.00 H new ATOM 0 HD3 LYS C 15 4.328 4.903 -1.223 1.00 10.00 H new ATOM 0 HE2 LYS C 15 3.047 2.845 -3.079 1.00 10.00 H new ATOM 0 HE3 LYS C 15 3.848 2.478 -1.564 1.00 10.00 H new ATOM 0 HZ1 LYS C 15 1.708 2.574 -0.891 1.00 10.00 H new ATOM 0 HZ2 LYS C 15 2.127 4.201 -0.650 1.00 10.00 H new ATOM 0 HZ3 LYS C 15 1.258 3.745 -2.035 1.00 10.00 H new HETATM 457 NA HSE C 16 2.914 8.702 -6.305 1.00 10.00 N HETATM 458 C1 HSE C 16 2.882 8.808 -7.751 1.00 10.00 C HETATM 459 C2 HSE C 16 4.284 8.922 -8.362 1.00 10.00 C HETATM 460 C3 HSE C 16 1.969 9.980 -8.117 1.00 10.00 C HETATM 461 O1 HSE C 16 5.267 9.197 -7.672 1.00 10.00 O HETATM 462 C4 HSE C 16 0.513 9.526 -7.940 1.00 10.00 C HETATM 463 O3 HSE C 16 0.181 8.772 -9.100 1.00 10.00 O HETATM 0 H42 HSE C 16 0.402 8.922 -7.040 1.00 10.00 H new HETATM 0 H41 HSE C 16 -0.150 10.384 -7.832 1.00 10.00 H new HETATM 0 H32 HSE C 16 2.179 10.839 -7.480 1.00 10.00 H new HETATM 0 H31 HSE C 16 2.147 10.294 -9.145 1.00 10.00 H new HETATM 0 H1 HSE C 16 2.477 7.892 -8.180 1.00 10.00 H new ATOM 470 N ALA C 17 4.333 8.698 -9.682 1.00 10.00 N ATOM 471 CA ALA C 17 5.518 8.507 -10.513 1.00 10.00 C ATOM 472 C ALA C 17 6.593 7.683 -9.804 1.00 10.00 C ATOM 473 O ALA C 17 6.615 6.457 -9.903 1.00 10.00 O ATOM 474 CB ALA C 17 6.056 9.866 -10.968 1.00 10.00 C ATOM 0 HA ALA C 17 5.227 7.933 -11.393 1.00 10.00 H new ATOM 0 HB1 ALA C 17 6.940 9.718 -11.588 1.00 10.00 H new ATOM 0 HB2 ALA C 17 5.291 10.385 -11.545 1.00 10.00 H new ATOM 0 HB3 ALA C 17 6.320 10.463 -10.095 1.00 10.00 H new TER 480 ALA C 17