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= -0.979 (180deg=-0.979) USER MOD Single : B 7 DC O5' : rot 180:sc= 0 USER MOD Single : B 9 DT C7 :methyl 150:sc= -1.75 (180deg=-1.75) 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+ 138:sc= 0.19 (180deg=-0.089) USER MOD ----------------------------------------------------------------- ATOM 1 O5' DG A 1 -2.479 -6.472 10.638 1.00 10.00 O ATOM 2 C5' DG A 1 -1.690 -5.771 9.702 1.00 10.00 C ATOM 3 C4' DG A 1 -0.828 -6.743 8.884 1.00 10.00 C ATOM 4 O4' DG A 1 -1.615 -7.518 7.999 1.00 10.00 O ATOM 5 C3' DG A 1 0.184 -5.988 8.020 1.00 10.00 C ATOM 6 O3' DG A 1 1.397 -6.729 7.983 1.00 10.00 O ATOM 7 C2' DG A 1 -0.568 -5.867 6.711 1.00 10.00 C ATOM 8 C1' DG A 1 -1.190 -7.241 6.681 1.00 10.00 C ATOM 9 N9 DG A 1 -2.363 -7.290 5.799 1.00 10.00 N ATOM 10 C8 DG A 1 -3.373 -6.381 5.812 1.00 10.00 C ATOM 11 N7 DG A 1 -4.409 -6.701 5.095 1.00 10.00 N ATOM 12 C5 DG A 1 -4.018 -7.896 4.493 1.00 10.00 C ATOM 13 C6 DG A 1 -4.720 -8.720 3.555 1.00 10.00 C ATOM 14 O6 DG A 1 -5.877 -8.602 3.156 1.00 10.00 O ATOM 15 N1 DG A 1 -3.934 -9.758 3.066 1.00 10.00 N ATOM 16 C2 DG A 1 -2.645 -10.024 3.485 1.00 10.00 C ATOM 17 N2 DG A 1 -2.012 -11.019 2.868 1.00 10.00 N ATOM 18 N3 DG A 1 -2.011 -9.313 4.437 1.00 10.00 N ATOM 19 C4 DG A 1 -2.741 -8.248 4.886 1.00 10.00 C ATOM 0 H5' DG A 1 -1.050 -5.057 10.220 1.00 10.00 H new ATOM 0 H5'' DG A 1 -2.333 -5.197 9.035 1.00 10.00 H new ATOM 0 H4' DG A 1 -0.325 -7.382 9.609 1.00 10.00 H new ATOM 0 H3' DG A 1 0.505 -5.004 8.363 1.00 10.00 H new ATOM 0 H2' DG A 1 -1.309 -5.068 6.721 1.00 10.00 H new ATOM 0 H2'' DG A 1 0.089 -5.682 5.861 1.00 10.00 H new ATOM 0 HO5' DG A 1 -3.020 -5.836 11.151 1.00 10.00 H new ATOM 0 H1' DG A 1 -0.463 -7.962 6.308 1.00 10.00 H new ATOM 0 H8 DG A 1 -3.319 -5.461 6.376 1.00 10.00 H new ATOM 0 H1 DG A 1 -4.336 -10.363 2.350 1.00 10.00 H new ATOM 0 H21 DG A 1 -1.058 -11.260 3.136 1.00 10.00 H new ATOM 0 H22 DG A 1 -2.481 -11.540 2.127 1.00 10.00 H new ATOM 32 P DC A 2 2.769 -6.114 7.400 1.00 10.00 P ATOM 33 OP1 DC A 2 3.873 -6.546 8.287 1.00 10.00 O ATOM 34 OP2 DC A 2 2.579 -4.672 7.132 1.00 10.00 O ATOM 35 O5' DC A 2 2.904 -6.866 5.987 1.00 10.00 O ATOM 36 C5' DC A 2 3.521 -8.138 5.865 1.00 10.00 C ATOM 37 C4' DC A 2 3.664 -8.504 4.385 1.00 10.00 C ATOM 38 O4' DC A 2 2.403 -8.852 3.837 1.00 10.00 O ATOM 39 C3' DC A 2 4.301 -7.380 3.573 1.00 10.00 C ATOM 40 O3' DC A 2 5.396 -7.894 2.824 1.00 10.00 O ATOM 41 C2' DC A 2 3.129 -6.909 2.766 1.00 10.00 C ATOM 42 C1' DC A 2 2.245 -8.139 2.627 1.00 10.00 C ATOM 43 N1 DC A 2 0.815 -7.791 2.443 1.00 10.00 N ATOM 44 C2 DC A 2 0.046 -8.381 1.426 1.00 10.00 C ATOM 45 O2 DC A 2 0.502 -9.249 0.685 1.00 10.00 O ATOM 46 N3 DC A 2 -1.234 -7.943 1.228 1.00 10.00 N ATOM 47 C4 DC A 2 -1.730 -6.936 1.961 1.00 10.00 C ATOM 48 N4 DC A 2 -2.975 -6.495 1.793 1.00 10.00 N ATOM 49 C5 DC A 2 -0.933 -6.291 2.951 1.00 10.00 C ATOM 50 C6 DC A 2 0.300 -6.776 3.196 1.00 10.00 C ATOM 0 H5' DC A 2 2.926 -8.892 6.380 1.00 10.00 H new ATOM 0 H5'' DC A 2 4.501 -8.125 6.342 1.00 10.00 H new ATOM 0 H4' DC A 2 4.330 -9.365 4.328 1.00 10.00 H new ATOM 0 H3' DC A 2 4.751 -6.559 4.131 1.00 10.00 H new ATOM 0 H2' DC A 2 2.603 -6.096 3.267 1.00 10.00 H new ATOM 0 H2'' DC A 2 3.443 -6.533 1.792 1.00 10.00 H new ATOM 0 H1' DC A 2 2.535 -8.714 1.748 1.00 10.00 H new ATOM 0 H41 DC A 2 -3.326 -5.727 2.365 1.00 10.00 H new ATOM 0 H42 DC A 2 -3.578 -6.925 1.092 1.00 10.00 H new ATOM 0 H5 DC A 2 -1.308 -5.435 3.492 1.00 10.00 H new ATOM 0 H6 DC A 2 0.888 -6.356 3.999 1.00 10.00 H new ATOM 62 P DT A 3 6.274 -6.988 1.816 1.00 10.00 P ATOM 63 OP1 DT A 3 7.541 -7.704 1.549 1.00 10.00 O ATOM 64 OP2 DT A 3 6.306 -5.592 2.311 1.00 10.00 O ATOM 65 O5' DT A 3 5.384 -7.026 0.478 1.00 10.00 O ATOM 66 C5' DT A 3 5.181 -8.230 -0.236 1.00 10.00 C ATOM 67 C4' DT A 3 4.321 -7.990 -1.483 1.00 10.00 C ATOM 68 O4' DT A 3 2.971 -7.730 -1.147 1.00 10.00 O ATOM 69 C3' DT A 3 4.798 -6.790 -2.308 1.00 10.00 C ATOM 70 O3' DT A 3 5.041 -7.210 -3.640 1.00 10.00 O ATOM 71 C2' DT A 3 3.729 -5.746 -2.147 1.00 10.00 C ATOM 72 C1' DT A 3 2.527 -6.622 -1.911 1.00 10.00 C ATOM 73 N1 DT A 3 1.456 -5.922 -1.178 1.00 10.00 N ATOM 74 C2 DT A 3 0.147 -5.911 -1.645 1.00 10.00 C ATOM 75 O2 DT A 3 -0.194 -6.463 -2.687 1.00 10.00 O ATOM 76 N3 DT A 3 -0.765 -5.213 -0.858 1.00 10.00 N ATOM 77 C4 DT A 3 -0.482 -4.493 0.295 1.00 10.00 C ATOM 78 O4 DT A 3 -1.396 -3.906 0.875 1.00 10.00 O ATOM 79 C5 DT A 3 0.921 -4.545 0.686 1.00 10.00 C ATOM 80 C7 DT A 3 1.461 -3.813 1.887 1.00 10.00 C ATOM 81 C6 DT A 3 1.801 -5.257 -0.046 1.00 10.00 C ATOM 0 H5' DT A 3 4.696 -8.963 0.409 1.00 10.00 H new ATOM 0 H5'' DT A 3 6.143 -8.650 -0.529 1.00 10.00 H new ATOM 0 H4' DT A 3 4.414 -8.908 -2.063 1.00 10.00 H new ATOM 0 H3' DT A 3 5.745 -6.362 -1.981 1.00 10.00 H new ATOM 0 H2' DT A 3 3.925 -5.077 -1.310 1.00 10.00 H new ATOM 0 H2'' DT A 3 3.620 -5.123 -3.035 1.00 10.00 H new ATOM 0 H1' DT A 3 2.107 -6.922 -2.871 1.00 10.00 H new ATOM 0 H3 DT A 3 -1.739 -5.233 -1.159 1.00 10.00 H new ATOM 0 H71 DT A 3 2.308 -4.363 2.298 1.00 10.00 H new ATOM 0 H72 DT A 3 1.785 -2.816 1.590 1.00 10.00 H new ATOM 0 H73 DT A 3 0.681 -3.730 2.644 1.00 10.00 H new ATOM 0 H6 DT A 3 2.829 -5.300 0.284 1.00 10.00 H new ATOM 94 P DA A 4 5.995 -6.383 -4.638 1.00 10.00 P ATOM 95 OP1 DA A 4 6.408 -7.277 -5.743 1.00 10.00 O ATOM 96 OP2 DA A 4 7.028 -5.675 -3.851 1.00 10.00 O ATOM 97 O5' DA A 4 4.989 -5.284 -5.223 1.00 10.00 O ATOM 98 C5' DA A 4 4.126 -5.577 -6.301 1.00 10.00 C ATOM 99 C4' DA A 4 3.415 -4.314 -6.781 1.00 10.00 C ATOM 100 O4' DA A 4 2.206 -4.122 -6.075 1.00 10.00 O ATOM 101 C3' DA A 4 4.269 -3.042 -6.717 1.00 10.00 C ATOM 102 O3' DA A 4 4.422 -2.577 -8.044 1.00 10.00 O ATOM 103 C2' DA A 4 3.445 -2.191 -5.760 1.00 10.00 C ATOM 104 C1' DA A 4 2.021 -2.744 -5.842 1.00 10.00 C ATOM 105 N9 DA A 4 1.228 -2.668 -4.608 1.00 10.00 N ATOM 106 C8 DA A 4 1.721 -2.810 -3.359 1.00 10.00 C ATOM 107 N7 DA A 4 0.842 -2.708 -2.401 1.00 10.00 N ATOM 108 C5 DA A 4 -0.353 -2.496 -3.094 1.00 10.00 C ATOM 109 C6 DA A 4 -1.691 -2.267 -2.689 1.00 10.00 C ATOM 110 N6 DA A 4 -2.087 -2.191 -1.417 1.00 10.00 N ATOM 111 N1 DA A 4 -2.628 -2.079 -3.633 1.00 10.00 N ATOM 112 C2 DA A 4 -2.273 -2.111 -4.912 1.00 10.00 C ATOM 113 N3 DA A 4 -1.061 -2.304 -5.430 1.00 10.00 N ATOM 114 C4 DA A 4 -0.128 -2.492 -4.453 1.00 10.00 C ATOM 0 H5' DA A 4 3.390 -6.320 -5.993 1.00 10.00 H new ATOM 0 H5'' DA A 4 4.696 -6.014 -7.121 1.00 10.00 H new ATOM 0 H4' DA A 4 3.209 -4.485 -7.838 1.00 10.00 H new ATOM 0 H3' DA A 4 5.295 -3.102 -6.353 1.00 10.00 H new ATOM 0 H2' DA A 4 3.833 -2.256 -4.744 1.00 10.00 H new ATOM 0 H2'' DA A 4 3.474 -1.139 -6.046 1.00 10.00 H new ATOM 0 H1' DA A 4 1.484 -2.163 -6.592 1.00 10.00 H new ATOM 0 H8 DA A 4 2.768 -2.995 -3.167 1.00 10.00 H new ATOM 0 H61 DA A 4 -3.069 -2.023 -1.198 1.00 10.00 H new ATOM 0 H62 DA A 4 -1.408 -2.300 -0.664 1.00 10.00 H new ATOM 0 H2 DA A 4 -3.070 -1.961 -5.625 1.00 10.00 H new ATOM 126 P DC A 5 5.002 -1.125 -8.408 1.00 10.00 P ATOM 127 OP1 DC A 5 5.565 -1.172 -9.777 1.00 10.00 O ATOM 128 OP2 DC A 5 5.827 -0.624 -7.286 1.00 10.00 O ATOM 129 O5' DC A 5 3.605 -0.340 -8.434 1.00 10.00 O ATOM 130 C5' DC A 5 2.586 -0.719 -9.346 1.00 10.00 C ATOM 131 C4' DC A 5 1.300 0.070 -9.114 1.00 10.00 C ATOM 132 O4' DC A 5 0.697 -0.316 -7.884 1.00 10.00 O ATOM 133 C3' DC A 5 1.514 1.572 -9.090 1.00 10.00 C ATOM 134 O3' DC A 5 0.960 2.274 -10.215 1.00 10.00 O ATOM 135 C2' DC A 5 1.017 1.994 -7.730 1.00 10.00 C ATOM 136 C1' DC A 5 0.136 0.850 -7.300 1.00 10.00 C ATOM 137 N1 DC A 5 0.040 0.820 -5.835 1.00 10.00 N ATOM 138 C2 DC A 5 -1.167 1.158 -5.220 1.00 10.00 C ATOM 139 O2 DC A 5 -2.151 1.506 -5.866 1.00 10.00 O ATOM 140 N3 DC A 5 -1.238 1.108 -3.861 1.00 10.00 N ATOM 141 C4 DC A 5 -0.169 0.763 -3.134 1.00 10.00 C ATOM 142 N4 DC A 5 -0.344 0.669 -1.817 1.00 10.00 N ATOM 143 C5 DC A 5 1.106 0.475 -3.760 1.00 10.00 C ATOM 144 C6 DC A 5 1.160 0.555 -5.111 1.00 10.00 C ATOM 0 H5' DC A 5 2.383 -1.785 -9.243 1.00 10.00 H new ATOM 0 H5'' DC A 5 2.933 -0.558 -10.367 1.00 10.00 H new ATOM 0 H4' DC A 5 0.651 -0.164 -9.958 1.00 10.00 H new ATOM 0 H3' DC A 5 2.562 1.843 -9.216 1.00 10.00 H new ATOM 0 H2' DC A 5 1.841 2.149 -7.033 1.00 10.00 H new ATOM 0 H2'' DC A 5 0.461 2.930 -7.780 1.00 10.00 H new ATOM 0 H1' DC A 5 -0.896 0.943 -7.639 1.00 10.00 H new ATOM 0 H41 DC A 5 0.438 0.409 -1.216 1.00 10.00 H new ATOM 0 H42 DC A 5 -1.260 0.857 -1.410 1.00 10.00 H new ATOM 0 H5 DC A 5 1.974 0.209 -3.175 1.00 10.00 H new ATOM 0 H6 DC A 5 2.102 0.407 -5.618 1.00 10.00 H new HETATM 156 P1 PGN A 6 -0.188 8.990 -9.221 1.00 10.00 P HETATM 157 O4P PGN A 6 -0.750 10.293 -8.800 1.00 10.00 O HETATM 158 O5P PGN A 6 0.093 8.754 -10.654 1.00 10.00 O HETATM 159 P PGN A 6 -0.634 2.446 -10.556 1.00 10.00 P HETATM 160 OP1 PGN A 6 -1.403 1.274 -10.079 1.00 10.00 O HETATM 161 OP2 PGN A 6 -0.757 2.866 -11.970 1.00 10.00 O HETATM 162 O5' PGN A 6 -1.015 3.702 -9.635 1.00 10.00 O HETATM 163 C5' PGN A 6 -2.206 4.447 -9.796 1.00 10.00 C HETATM 164 C4' PGN A 6 -2.180 5.616 -8.802 1.00 10.00 C HETATM 165 O4' PGN A 6 -2.306 5.126 -7.485 1.00 10.00 O HETATM 166 C3' PGN A 6 -0.901 6.459 -8.911 1.00 10.00 C HETATM 167 O3' PGN A 6 -1.199 7.836 -8.734 1.00 10.00 O HETATM 168 C2' PGN A 6 -0.153 5.947 -7.683 1.00 10.00 C HETATM 169 C1' PGN A 6 -1.313 5.766 -6.733 1.00 10.00 C HETATM 170 N9 PGN A 6 -1.008 5.035 -5.496 1.00 10.00 N HETATM 171 C8 PGN A 6 0.216 4.593 -5.120 1.00 10.00 C HETATM 172 N7 PGN A 6 0.304 4.187 -3.890 1.00 10.00 N HETATM 173 C5 PGN A 6 -0.989 4.358 -3.408 1.00 10.00 C HETATM 174 C6 PGN A 6 -1.511 4.123 -2.100 1.00 10.00 C HETATM 175 O6 PGN A 6 -0.907 3.721 -1.109 1.00 10.00 O HETATM 176 N1 PGN A 6 -2.867 4.422 -2.003 1.00 10.00 N HETATM 177 C2 PGN A 6 -3.648 4.849 -3.061 1.00 10.00 C HETATM 178 N2 PGN A 6 -4.944 5.062 -2.819 1.00 10.00 N HETATM 179 N3 PGN A 6 -3.157 5.091 -4.291 1.00 10.00 N HETATM 180 C4 PGN A 6 -1.820 4.834 -4.401 1.00 10.00 C HETATM 0 HN22 PGN A 6 -5.558 5.378 -3.570 1.00 10.00 H new HETATM 0 HN21 PGN A 6 -5.320 4.909 -1.883 1.00 10.00 H new HETATM 0 H5'' PGN A 6 -2.286 4.819 -10.818 1.00 10.00 H new HETATM 0 H2'' PGN A 6 0.378 5.015 -7.876 1.00 10.00 H new HETATM 0 HN1 PGN A 6 -3.314 4.319 -1.092 1.00 10.00 H new HETATM 0 H8 PGN A 6 1.066 4.579 -5.802 1.00 10.00 H new HETATM 0 H5' PGN A 6 -3.076 3.816 -9.617 1.00 10.00 H new HETATM 0 H4' PGN A 6 -3.021 6.264 -9.051 1.00 10.00 H new HETATM 0 H3' PGN A 6 -0.375 6.378 -9.862 1.00 10.00 H new HETATM 0 H2' PGN A 6 0.582 6.662 -7.313 1.00 10.00 H new HETATM 0 H1' PGN A 6 -1.624 6.740 -6.355 1.00 10.00 H new TER 192 PGN A 6 ATOM 193 O5' DC B 7 -6.873 7.011 6.171 1.00 10.00 O ATOM 194 C5' DC B 7 -7.494 5.820 5.740 1.00 10.00 C ATOM 195 C4' DC B 7 -8.125 6.028 4.360 1.00 10.00 C ATOM 196 O4' DC B 7 -7.099 6.294 3.396 1.00 10.00 O ATOM 197 C3' DC B 7 -8.873 4.765 3.903 1.00 10.00 C ATOM 198 O3' DC B 7 -10.140 5.025 3.294 1.00 10.00 O ATOM 199 C2' DC B 7 -7.837 4.094 3.035 1.00 10.00 C ATOM 200 C1' DC B 7 -6.980 5.210 2.480 1.00 10.00 C ATOM 201 N1 DC B 7 -5.573 4.779 2.292 1.00 10.00 N ATOM 202 C2 DC B 7 -4.966 4.858 1.028 1.00 10.00 C ATOM 203 O2 DC B 7 -5.537 5.357 0.059 1.00 10.00 O ATOM 204 N3 DC B 7 -3.713 4.330 0.877 1.00 10.00 N ATOM 205 C4 DC B 7 -3.087 3.717 1.893 1.00 10.00 C ATOM 206 N4 DC B 7 -1.854 3.251 1.699 1.00 10.00 N ATOM 207 C5 DC B 7 -3.711 3.615 3.181 1.00 10.00 C ATOM 208 C6 DC B 7 -4.925 4.168 3.332 1.00 10.00 C ATOM 0 H5' DC B 7 -8.258 5.519 6.457 1.00 10.00 H new ATOM 0 H5'' DC B 7 -6.762 5.014 5.696 1.00 10.00 H new ATOM 0 H4' DC B 7 -8.820 6.864 4.435 1.00 10.00 H new ATOM 0 H3' DC B 7 -9.204 4.119 4.716 1.00 10.00 H new ATOM 0 H2' DC B 7 -7.238 3.391 3.614 1.00 10.00 H new ATOM 0 H2'' DC B 7 -8.308 3.526 2.232 1.00 10.00 H new ATOM 0 HO5' DC B 7 -6.473 6.870 7.055 1.00 10.00 H new ATOM 0 H1' DC B 7 -7.315 5.510 1.487 1.00 10.00 H new ATOM 0 H41 DC B 7 -1.361 2.782 2.459 1.00 10.00 H new ATOM 0 H42 DC B 7 -1.403 3.363 0.791 1.00 10.00 H new ATOM 0 H5 DC B 7 -3.221 3.111 4.001 1.00 10.00 H new ATOM 0 H6 DC B 7 -5.403 4.130 4.300 1.00 10.00 H new ATOM 221 P DG B 8 -10.416 5.945 1.981 1.00 10.00 P ATOM 222 OP1 DG B 8 -9.546 7.138 1.990 1.00 10.00 O ATOM 223 OP2 DG B 8 -11.881 6.117 1.869 1.00 10.00 O ATOM 224 O5' DG B 8 -9.938 4.985 0.811 1.00 10.00 O ATOM 225 C5' DG B 8 -10.265 5.229 -0.533 1.00 10.00 C ATOM 226 C4' DG B 8 -10.014 3.928 -1.281 1.00 10.00 C ATOM 227 O4' DG B 8 -8.633 3.610 -1.183 1.00 10.00 O ATOM 228 C3' DG B 8 -10.800 2.759 -0.654 1.00 10.00 C ATOM 229 O3' DG B 8 -11.366 1.882 -1.599 1.00 10.00 O ATOM 230 C2' DG B 8 -9.711 1.967 0.047 1.00 10.00 C ATOM 231 C1' DG B 8 -8.512 2.241 -0.862 1.00 10.00 C ATOM 232 N9 DG B 8 -7.167 1.926 -0.304 1.00 10.00 N ATOM 233 C8 DG B 8 -6.816 1.513 0.959 1.00 10.00 C ATOM 234 N7 DG B 8 -5.551 1.256 1.126 1.00 10.00 N ATOM 235 C5 DG B 8 -5.015 1.425 -0.147 1.00 10.00 C ATOM 236 C6 DG B 8 -3.684 1.178 -0.627 1.00 10.00 C ATOM 237 O6 DG B 8 -2.693 0.834 0.016 1.00 10.00 O ATOM 238 N1 DG B 8 -3.571 1.340 -2.005 1.00 10.00 N ATOM 239 C2 DG B 8 -4.626 1.710 -2.822 1.00 10.00 C ATOM 240 N2 DG B 8 -4.425 1.792 -4.128 1.00 10.00 N ATOM 241 N3 DG B 8 -5.861 1.967 -2.374 1.00 10.00 N ATOM 242 C4 DG B 8 -6.002 1.804 -1.031 1.00 10.00 C ATOM 0 H5' DG B 8 -9.655 6.035 -0.941 1.00 10.00 H new ATOM 0 H5'' DG B 8 -11.306 5.537 -0.629 1.00 10.00 H new ATOM 0 H4' DG B 8 -10.332 4.064 -2.315 1.00 10.00 H new ATOM 0 H3' DG B 8 -11.618 3.142 -0.043 1.00 10.00 H new ATOM 0 H2' DG B 8 -9.542 2.313 1.067 1.00 10.00 H new ATOM 0 H2'' DG B 8 -9.948 0.905 0.106 1.00 10.00 H new ATOM 0 H1' DG B 8 -8.550 1.570 -1.720 1.00 10.00 H new ATOM 0 H8 DG B 8 -7.538 1.409 1.756 1.00 10.00 H new ATOM 0 H1 DG B 8 -2.661 1.177 -2.437 1.00 10.00 H new ATOM 0 H21 DG B 8 -5.190 2.063 -4.746 1.00 10.00 H new ATOM 0 H22 DG B 8 -3.505 1.584 -4.516 1.00 10.00 H new ATOM 254 P DT B 9 -12.713 2.176 -2.419 1.00 10.00 P ATOM 255 OP1 DT B 9 -12.821 3.619 -2.738 1.00 10.00 O ATOM 256 OP2 DT B 9 -13.825 1.466 -1.748 1.00 10.00 O ATOM 257 O5' DT B 9 -12.293 1.379 -3.735 1.00 10.00 O ATOM 258 C5' DT B 9 -11.160 1.761 -4.480 1.00 10.00 C ATOM 259 C4' DT B 9 -10.203 0.570 -4.675 1.00 10.00 C ATOM 260 O4' DT B 9 -9.096 0.455 -3.833 1.00 10.00 O ATOM 261 C3' DT B 9 -10.792 -0.825 -4.857 1.00 10.00 C ATOM 262 O3' DT B 9 -10.929 -1.083 -6.247 1.00 10.00 O ATOM 263 C2' DT B 9 -9.711 -1.638 -4.178 1.00 10.00 C ATOM 264 C1' DT B 9 -8.479 -0.765 -4.207 1.00 10.00 C ATOM 265 N1 DT B 9 -7.480 -1.144 -3.220 1.00 10.00 N ATOM 266 C2 DT B 9 -6.145 -1.359 -3.550 1.00 10.00 C ATOM 267 O2 DT B 9 -5.714 -1.358 -4.701 1.00 10.00 O ATOM 268 N3 DT B 9 -5.283 -1.583 -2.474 1.00 10.00 N ATOM 269 C4 DT B 9 -5.657 -1.610 -1.118 1.00 10.00 C ATOM 270 O4 DT B 9 -4.808 -1.714 -0.238 1.00 10.00 O ATOM 271 C5 DT B 9 -7.093 -1.456 -0.915 1.00 10.00 C ATOM 272 C7 DT B 9 -7.777 -1.459 0.413 1.00 10.00 C ATOM 273 C6 DT B 9 -7.909 -1.200 -1.948 1.00 10.00 C ATOM 0 H5' DT B 9 -10.640 2.571 -3.969 1.00 10.00 H new ATOM 0 H5'' DT B 9 -11.471 2.145 -5.451 1.00 10.00 H new ATOM 0 H4' DT B 9 -9.862 0.926 -5.647 1.00 10.00 H new ATOM 0 H3' DT B 9 -11.785 -1.019 -4.451 1.00 10.00 H new ATOM 0 H2' DT B 9 -9.991 -1.889 -3.155 1.00 10.00 H new ATOM 0 H2'' DT B 9 -9.539 -2.579 -4.701 1.00 10.00 H new ATOM 0 H1' DT B 9 -7.927 -0.787 -5.147 1.00 10.00 H new ATOM 0 H3 DT B 9 -4.299 -1.740 -2.690 1.00 10.00 H new ATOM 0 H71 DT B 9 -8.669 -0.834 0.364 1.00 10.00 H new ATOM 0 H72 DT B 9 -8.062 -2.478 0.673 1.00 10.00 H new ATOM 0 H73 DT B 9 -7.100 -1.066 1.172 1.00 10.00 H new ATOM 0 H6 DT B 9 -8.957 -1.031 -1.749 1.00 10.00 H new ATOM 286 P DA B 10 -11.679 -2.390 -6.813 1.00 10.00 P ATOM 287 OP1 DA B 10 -12.085 -2.109 -8.207 1.00 10.00 O ATOM 288 OP2 DA B 10 -12.692 -2.840 -5.830 1.00 10.00 O ATOM 289 O5' DA B 10 -10.478 -3.453 -6.821 1.00 10.00 O ATOM 290 C5' DA B 10 -9.395 -3.309 -7.717 1.00 10.00 C ATOM 291 C4' DA B 10 -8.319 -4.372 -7.497 1.00 10.00 C ATOM 292 O4' DA B 10 -7.475 -4.070 -6.403 1.00 10.00 O ATOM 293 C3' DA B 10 -8.875 -5.791 -7.335 1.00 10.00 C ATOM 294 O3' DA B 10 -8.539 -6.547 -8.487 1.00 10.00 O ATOM 295 C2' DA B 10 -8.177 -6.199 -6.058 1.00 10.00 C ATOM 296 C1' DA B 10 -6.968 -5.296 -5.926 1.00 10.00 C ATOM 297 N9 DA B 10 -6.561 -5.131 -4.522 1.00 10.00 N ATOM 298 C8 DA B 10 -7.393 -4.707 -3.543 1.00 10.00 C ATOM 299 N7 DA B 10 -6.820 -4.494 -2.385 1.00 10.00 N ATOM 300 C5 DA B 10 -5.488 -4.861 -2.615 1.00 10.00 C ATOM 301 C6 DA B 10 -4.316 -4.920 -1.809 1.00 10.00 C ATOM 302 N6 DA B 10 -4.197 -4.547 -0.531 1.00 10.00 N ATOM 303 N1 DA B 10 -3.231 -5.512 -2.317 1.00 10.00 N ATOM 304 C2 DA B 10 -3.257 -5.995 -3.543 1.00 10.00 C ATOM 305 N3 DA B 10 -4.236 -5.926 -4.443 1.00 10.00 N ATOM 306 C4 DA B 10 -5.342 -5.325 -3.910 1.00 10.00 C ATOM 0 H5' DA B 10 -8.955 -2.319 -7.597 1.00 10.00 H new ATOM 0 H5'' DA B 10 -9.762 -3.372 -8.741 1.00 10.00 H new ATOM 0 H4' DA B 10 -7.732 -4.351 -8.415 1.00 10.00 H new ATOM 0 H3' DA B 10 -9.955 -5.916 -7.261 1.00 10.00 H new ATOM 0 H2' DA B 10 -8.840 -6.088 -5.200 1.00 10.00 H new ATOM 0 H2'' DA B 10 -7.878 -7.246 -6.096 1.00 10.00 H new ATOM 0 H1' DA B 10 -6.093 -5.679 -6.451 1.00 10.00 H new ATOM 0 H8 DA B 10 -8.450 -4.556 -3.704 1.00 10.00 H new ATOM 0 H61 DA B 10 -3.299 -4.637 -0.055 1.00 10.00 H new ATOM 0 H62 DA B 10 -5.004 -4.172 -0.032 1.00 10.00 H new ATOM 0 H2 DA B 10 -2.366 -6.516 -3.860 1.00 10.00 H new ATOM 318 P DG B 11 -9.002 -8.081 -8.688 1.00 10.00 P ATOM 319 OP1 DG B 11 -8.986 -8.389 -10.137 1.00 10.00 O ATOM 320 OP2 DG B 11 -10.242 -8.310 -7.911 1.00 10.00 O ATOM 321 O5' DG B 11 -7.786 -8.860 -7.975 1.00 10.00 O ATOM 322 C5' DG B 11 -6.453 -8.712 -8.433 1.00 10.00 C ATOM 323 C4' DG B 11 -5.466 -9.368 -7.468 1.00 10.00 C ATOM 324 O4' DG B 11 -5.459 -8.746 -6.225 1.00 10.00 O ATOM 325 C3' DG B 11 -5.676 -10.860 -7.225 1.00 10.00 C ATOM 326 O3' DG B 11 -4.528 -11.584 -7.669 1.00 10.00 O ATOM 327 C2' DG B 11 -5.897 -10.974 -5.735 1.00 10.00 C ATOM 328 C1' DG B 11 -5.131 -9.761 -5.312 1.00 10.00 C ATOM 329 N9 DG B 11 -5.446 -9.211 -4.001 1.00 10.00 N ATOM 330 C8 DG B 11 -6.607 -8.588 -3.670 1.00 10.00 C ATOM 331 N7 DG B 11 -6.621 -8.091 -2.466 1.00 10.00 N ATOM 332 C5 DG B 11 -5.320 -8.322 -2.010 1.00 10.00 C ATOM 333 C6 DG B 11 -4.676 -7.924 -0.797 1.00 10.00 C ATOM 334 O6 DG B 11 -5.189 -7.393 0.183 1.00 10.00 O ATOM 335 N1 DG B 11 -3.294 -8.149 -0.821 1.00 10.00 N ATOM 336 C2 DG B 11 -2.655 -8.892 -1.799 1.00 10.00 C ATOM 337 N2 DG B 11 -1.367 -9.191 -1.631 1.00 10.00 N ATOM 338 N3 DG B 11 -3.267 -9.322 -2.910 1.00 10.00 N ATOM 339 C4 DG B 11 -4.581 -8.974 -2.970 1.00 10.00 C ATOM 0 H5' DG B 11 -6.216 -7.653 -8.537 1.00 10.00 H new ATOM 0 H5'' DG B 11 -6.353 -9.160 -9.422 1.00 10.00 H new ATOM 0 H4' DG B 11 -4.514 -9.245 -7.984 1.00 10.00 H new ATOM 0 H3' DG B 11 -6.520 -11.279 -7.773 1.00 10.00 H new ATOM 0 H2' DG B 11 -6.950 -10.929 -5.457 1.00 10.00 H new ATOM 0 H2'' DG B 11 -5.496 -11.897 -5.316 1.00 10.00 H new ATOM 0 H1' DG B 11 -4.088 -10.075 -5.276 1.00 10.00 H new ATOM 0 H8 DG B 11 -7.446 -8.511 -4.346 1.00 10.00 H new ATOM 0 H1 DG B 11 -2.727 -7.743 -0.077 1.00 10.00 H new ATOM 0 H21 DG B 11 -0.874 -9.737 -2.337 1.00 10.00 H new ATOM 0 H22 DG B 11 -0.874 -8.874 -0.796 1.00 10.00 H new ATOM 351 P DC B 12 -4.490 -13.200 -7.798 1.00 10.00 P ATOM 352 OP1 DC B 12 -3.324 -13.566 -8.633 1.00 10.00 O ATOM 353 OP2 DC B 12 -5.840 -13.665 -8.198 1.00 10.00 O ATOM 354 O5' DC B 12 -4.212 -13.702 -6.295 1.00 10.00 O ATOM 355 C5' DC B 12 -2.912 -13.714 -5.738 1.00 10.00 C ATOM 356 C4' DC B 12 -2.947 -13.942 -4.219 1.00 10.00 C ATOM 357 O4' DC B 12 -3.217 -12.745 -3.502 1.00 10.00 O ATOM 358 C3' DC B 12 -3.993 -14.977 -3.737 1.00 10.00 C ATOM 359 O3' DC B 12 -3.420 -16.186 -3.271 1.00 10.00 O ATOM 360 C2' DC B 12 -4.741 -14.254 -2.663 1.00 10.00 C ATOM 361 C1' DC B 12 -3.753 -13.157 -2.258 1.00 10.00 C ATOM 362 N1 DC B 12 -4.423 -12.085 -1.498 1.00 10.00 N ATOM 363 C2 DC B 12 -4.068 -11.805 -0.171 1.00 10.00 C ATOM 364 O2 DC B 12 -2.970 -12.118 0.295 1.00 10.00 O ATOM 365 N3 DC B 12 -5.001 -11.204 0.631 1.00 10.00 N ATOM 366 C4 DC B 12 -6.236 -10.927 0.172 1.00 10.00 C ATOM 367 N4 DC B 12 -7.098 -10.314 0.981 1.00 10.00 N ATOM 368 C5 DC B 12 -6.600 -11.227 -1.188 1.00 10.00 C ATOM 369 C6 DC B 12 -5.636 -11.724 -1.975 1.00 10.00 C ATOM 0 H5' DC B 12 -2.415 -12.768 -5.953 1.00 10.00 H new ATOM 0 H5'' DC B 12 -2.321 -14.499 -6.210 1.00 10.00 H new ATOM 0 H4' DC B 12 -1.947 -14.324 -4.014 1.00 10.00 H new ATOM 0 H3' DC B 12 -4.636 -15.308 -4.553 1.00 10.00 H new ATOM 0 H2' DC B 12 -5.680 -13.840 -3.030 1.00 10.00 H new ATOM 0 H2'' DC B 12 -4.986 -14.909 -1.827 1.00 10.00 H new ATOM 0 HO3' DC B 12 -4.131 -16.794 -2.981 1.00 10.00 H new ATOM 0 H1' DC B 12 -2.969 -13.484 -1.575 1.00 10.00 H new ATOM 0 H41 DC B 12 -8.039 -10.095 0.653 1.00 10.00 H new ATOM 0 H42 DC B 12 -6.818 -10.063 1.929 1.00 10.00 H new ATOM 0 H5 DC B 12 -7.601 -11.060 -1.556 1.00 10.00 H new ATOM 0 H6 DC B 12 -5.835 -11.841 -3.030 1.00 10.00 H new TER 382 DC B 12 HETATM 383 C ACE C 12 4.648 10.590 -2.171 1.00 10.00 C HETATM 384 O ACE C 12 4.762 10.095 -3.291 1.00 10.00 O HETATM 385 CH3 ACE C 12 5.715 10.331 -1.119 1.00 10.00 C HETATM 0 H1 ACE C 12 6.154 11.278 -0.805 1.00 10.00 H new HETATM 0 H2 ACE C 12 5.265 9.836 -0.258 1.00 10.00 H new HETATM 0 H3 ACE C 12 6.492 9.693 -1.539 1.00 10.00 H new ATOM 389 N LYS C 13 3.619 11.355 -1.774 1.00 10.00 N ATOM 390 CA LYS C 13 2.334 11.581 -2.445 1.00 10.00 C ATOM 391 C LYS C 13 1.769 10.263 -2.996 1.00 10.00 C ATOM 392 O LYS C 13 2.050 9.874 -4.128 1.00 10.00 O ATOM 393 CB LYS C 13 2.465 12.656 -3.541 1.00 10.00 C ATOM 394 CG LYS C 13 2.805 14.047 -2.975 1.00 10.00 C ATOM 395 CD LYS C 13 2.943 15.072 -4.109 1.00 10.00 C ATOM 396 CE LYS C 13 3.334 16.442 -3.552 1.00 10.00 C ATOM 397 NZ LYS C 13 3.374 17.466 -4.612 1.00 10.00 N ATOM 0 H LYS C 13 3.672 11.876 -0.898 1.00 10.00 H new ATOM 0 HA LYS C 13 1.623 11.958 -1.710 1.00 10.00 H new ATOM 0 HB2 LYS C 13 3.240 12.356 -4.246 1.00 10.00 H new ATOM 0 HB3 LYS C 13 1.531 12.715 -4.100 1.00 10.00 H new ATOM 0 HG2 LYS C 13 2.025 14.365 -2.283 1.00 10.00 H new ATOM 0 HG3 LYS C 13 3.734 13.997 -2.407 1.00 10.00 H new ATOM 0 HD2 LYS C 13 3.696 14.735 -4.822 1.00 10.00 H new ATOM 0 HD3 LYS C 13 2.002 15.150 -4.653 1.00 10.00 H new ATOM 0 HE2 LYS C 13 2.621 16.740 -2.784 1.00 10.00 H new ATOM 0 HE3 LYS C 13 4.310 16.375 -3.072 1.00 10.00 H new ATOM 0 HZ1 LYS C 13 3.642 18.382 -4.200 1.00 10.00 H new ATOM 0 HZ2 LYS C 13 4.072 17.193 -5.332 1.00 10.00 H new ATOM 0 HZ3 LYS C 13 2.435 17.546 -5.053 1.00 10.00 H new ATOM 411 N TRP C 14 1.001 9.558 -2.158 1.00 10.00 N ATOM 412 CA TRP C 14 0.773 8.119 -2.237 1.00 10.00 C ATOM 413 C TRP C 14 2.132 7.424 -2.087 1.00 10.00 C ATOM 414 O TRP C 14 2.682 7.305 -0.992 1.00 10.00 O ATOM 415 CB TRP C 14 -0.373 7.696 -1.308 1.00 10.00 C ATOM 416 CG TRP C 14 -1.766 7.962 -1.849 1.00 10.00 C ATOM 417 CD1 TRP C 14 -2.922 7.607 -1.237 1.00 10.00 C ATOM 418 CD2 TRP C 14 -2.192 8.504 -3.152 1.00 10.00 C ATOM 419 NE1 TRP C 14 -3.994 7.873 -2.068 1.00 10.00 N ATOM 420 CE2 TRP C 14 -3.604 8.401 -3.273 1.00 10.00 C ATOM 421 CE3 TRP C 14 -1.540 9.052 -4.273 1.00 10.00 C ATOM 422 CZ2 TRP C 14 -4.303 8.791 -4.431 1.00 10.00 C ATOM 423 CZ3 TRP C 14 -2.187 9.345 -5.481 1.00 10.00 C ATOM 424 CH2 TRP C 14 -3.592 9.262 -5.551 1.00 10.00 C ATOM 0 H TRP C 14 0.505 9.993 -1.380 1.00 10.00 H new ATOM 0 HA TRP C 14 0.395 7.790 -3.205 1.00 10.00 H new ATOM 0 HB2 TRP C 14 -0.278 6.630 -1.099 1.00 10.00 H new ATOM 0 HB3 TRP C 14 -0.262 8.218 -0.358 1.00 10.00 H new ATOM 0 HD1 TRP C 14 -2.995 7.180 -0.248 1.00 10.00 H new ATOM 0 HE1 TRP C 14 -4.966 7.697 -1.814 1.00 10.00 H new ATOM 0 HE3 TRP C 14 -0.483 9.258 -4.198 1.00 10.00 H new ATOM 0 HZ2 TRP C 14 -5.381 8.729 -4.460 1.00 10.00 H new ATOM 0 HZ3 TRP C 14 -1.614 9.632 -6.350 1.00 10.00 H new ATOM 0 HH2 TRP C 14 -4.115 9.555 -6.449 1.00 10.00 H new ATOM 435 N LYS C 15 2.638 7.022 -3.261 1.00 10.00 N ATOM 436 CA LYS C 15 3.885 6.350 -3.618 1.00 10.00 C ATOM 437 C LYS C 15 4.216 6.634 -5.111 1.00 10.00 C ATOM 438 O LYS C 15 5.013 5.913 -5.711 1.00 10.00 O ATOM 439 CB LYS C 15 3.773 4.824 -3.405 1.00 10.00 C ATOM 440 CG LYS C 15 3.399 4.387 -1.979 1.00 10.00 C ATOM 441 CD LYS C 15 3.379 2.857 -1.843 1.00 10.00 C ATOM 442 CE LYS C 15 3.054 2.410 -0.416 1.00 10.00 C ATOM 443 NZ LYS C 15 1.703 2.815 0.009 1.00 10.00 N ATOM 0 H LYS C 15 2.093 7.190 -4.106 1.00 10.00 H new ATOM 0 HA LYS C 15 4.678 6.734 -2.976 1.00 10.00 H new ATOM 0 HB2 LYS C 15 3.027 4.431 -4.096 1.00 10.00 H new ATOM 0 HB3 LYS C 15 4.726 4.366 -3.670 1.00 10.00 H new ATOM 0 HG2 LYS C 15 4.113 4.806 -1.270 1.00 10.00 H new ATOM 0 HG3 LYS C 15 2.419 4.789 -1.720 1.00 10.00 H new ATOM 0 HD2 LYS C 15 2.641 2.442 -2.529 1.00 10.00 H new ATOM 0 HD3 LYS C 15 4.349 2.455 -2.136 1.00 10.00 H new ATOM 0 HE2 LYS C 15 3.142 1.326 -0.350 1.00 10.00 H new ATOM 0 HE3 LYS C 15 3.789 2.832 0.270 1.00 10.00 H new ATOM 0 HZ1 LYS C 15 1.253 2.033 0.526 1.00 10.00 H new ATOM 0 HZ2 LYS C 15 1.769 3.647 0.629 1.00 10.00 H new ATOM 0 HZ3 LYS C 15 1.132 3.051 -0.828 1.00 10.00 H new HETATM 457 NA HSE C 16 3.621 7.681 -5.715 1.00 10.00 N HETATM 458 C1 HSE C 16 3.843 8.225 -7.047 1.00 10.00 C HETATM 459 C2 HSE C 16 5.337 8.438 -7.331 1.00 10.00 C HETATM 460 C3 HSE C 16 3.041 9.524 -7.192 1.00 10.00 C HETATM 461 O1 HSE C 16 5.873 7.885 -8.293 1.00 10.00 O HETATM 462 C4 HSE C 16 1.519 9.285 -7.156 1.00 10.00 C HETATM 463 O3 HSE C 16 1.192 8.715 -8.417 1.00 10.00 O HETATM 0 H42 HSE C 16 1.247 8.615 -6.340 1.00 10.00 H new HETATM 0 H41 HSE C 16 0.979 10.218 -6.996 1.00 10.00 H new HETATM 0 H32 HSE C 16 3.317 10.209 -6.390 1.00 10.00 H new HETATM 0 H31 HSE C 16 3.307 10.009 -8.131 1.00 10.00 H new HETATM 0 H1 HSE C 16 3.495 7.508 -7.791 1.00 10.00 H new ATOM 470 N ALA C 17 6.002 9.222 -6.471 1.00 10.00 N ATOM 471 CA ALA C 17 7.449 9.391 -6.358 1.00 10.00 C ATOM 472 C ALA C 17 8.168 8.041 -6.285 1.00 10.00 C ATOM 473 O ALA C 17 7.940 7.238 -5.378 1.00 10.00 O ATOM 474 CB ALA C 17 7.763 10.268 -5.144 1.00 10.00 C ATOM 0 HA ALA C 17 7.819 9.889 -7.254 1.00 10.00 H new ATOM 0 HB1 ALA C 17 8.842 10.396 -5.057 1.00 10.00 H new ATOM 0 HB2 ALA C 17 7.291 11.243 -5.267 1.00 10.00 H new ATOM 0 HB3 ALA C 17 7.380 9.791 -4.242 1.00 10.00 H new TER 480 ALA C 17