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 71:sc= 0.546 USER MOD Single : A 3 DT C7 :methyl 150:sc= -0.475 (180deg=-0.475) 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+ 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 0.676 -7.814 9.480 1.00 10.00 O ATOM 2 C5' DG A 1 -0.017 -6.585 9.523 1.00 10.00 C ATOM 3 C4' DG A 1 -0.480 -6.137 8.132 1.00 10.00 C ATOM 4 O4' DG A 1 -1.426 -6.914 7.437 1.00 10.00 O ATOM 5 C3' DG A 1 0.554 -5.631 7.121 1.00 10.00 C ATOM 6 O3' DG A 1 1.412 -6.636 6.602 1.00 10.00 O ATOM 7 C2' DG A 1 -0.389 -5.288 5.995 1.00 10.00 C ATOM 8 C1' DG A 1 -1.299 -6.494 6.088 1.00 10.00 C ATOM 9 N9 DG A 1 -2.573 -6.324 5.365 1.00 10.00 N ATOM 10 C8 DG A 1 -3.189 -5.168 4.955 1.00 10.00 C ATOM 11 N7 DG A 1 -4.268 -5.362 4.247 1.00 10.00 N ATOM 12 C5 DG A 1 -4.333 -6.749 4.112 1.00 10.00 C ATOM 13 C6 DG A 1 -5.242 -7.575 3.369 1.00 10.00 C ATOM 14 O6 DG A 1 -6.265 -7.249 2.777 1.00 10.00 O ATOM 15 N1 DG A 1 -4.835 -8.909 3.330 1.00 10.00 N ATOM 16 C2 DG A 1 -3.743 -9.410 4.014 1.00 10.00 C ATOM 17 N2 DG A 1 -3.456 -10.702 3.861 1.00 10.00 N ATOM 18 N3 DG A 1 -2.945 -8.659 4.786 1.00 10.00 N ATOM 19 C4 DG A 1 -3.276 -7.337 4.767 1.00 10.00 C ATOM 0 H5' DG A 1 0.629 -5.820 9.954 1.00 10.00 H new ATOM 0 H5'' DG A 1 -0.882 -6.679 10.180 1.00 10.00 H new ATOM 0 H4' DG A 1 -0.994 -5.270 8.547 1.00 10.00 H new ATOM 0 H3' DG A 1 1.208 -4.869 7.546 1.00 10.00 H new ATOM 0 H2' DG A 1 -0.916 -4.347 6.156 1.00 10.00 H new ATOM 0 H2'' DG A 1 0.114 -5.211 5.031 1.00 10.00 H new ATOM 0 HO5' DG A 1 1.549 -7.683 9.054 1.00 10.00 H new ATOM 0 H1' DG A 1 -0.827 -7.319 5.553 1.00 10.00 H new ATOM 0 H8 DG A 1 -2.814 -4.185 5.197 1.00 10.00 H new ATOM 0 H1 DG A 1 -5.379 -9.557 2.760 1.00 10.00 H new ATOM 0 H21 DG A 1 -2.658 -11.108 4.349 1.00 10.00 H new ATOM 0 H22 DG A 1 -4.034 -11.285 3.256 1.00 10.00 H new ATOM 32 P DC A 2 2.943 -6.785 7.073 1.00 10.00 P ATOM 33 OP1 DC A 2 3.059 -7.973 7.950 1.00 10.00 O ATOM 34 OP2 DC A 2 3.432 -5.469 7.539 1.00 10.00 O ATOM 35 O5' DC A 2 3.624 -7.092 5.651 1.00 10.00 O ATOM 36 C5' DC A 2 4.101 -8.374 5.277 1.00 10.00 C ATOM 37 C4' DC A 2 4.229 -8.468 3.749 1.00 10.00 C ATOM 38 O4' DC A 2 2.968 -8.793 3.180 1.00 10.00 O ATOM 39 C3' DC A 2 4.775 -7.202 3.096 1.00 10.00 C ATOM 40 O3' DC A 2 5.933 -7.510 2.334 1.00 10.00 O ATOM 41 C2' DC A 2 3.580 -6.729 2.323 1.00 10.00 C ATOM 42 C1' DC A 2 2.742 -7.971 2.057 1.00 10.00 C ATOM 43 N1 DC A 2 1.289 -7.695 1.912 1.00 10.00 N ATOM 44 C2 DC A 2 0.519 -8.314 0.909 1.00 10.00 C ATOM 45 O2 DC A 2 0.993 -9.148 0.137 1.00 10.00 O ATOM 46 N3 DC A 2 -0.800 -7.973 0.780 1.00 10.00 N ATOM 47 C4 DC A 2 -1.332 -7.010 1.542 1.00 10.00 C ATOM 48 N4 DC A 2 -2.607 -6.640 1.444 1.00 10.00 N ATOM 49 C5 DC A 2 -0.531 -6.318 2.486 1.00 10.00 C ATOM 50 C6 DC A 2 0.732 -6.720 2.694 1.00 10.00 C ATOM 0 H5' DC A 2 3.420 -9.144 5.640 1.00 10.00 H new ATOM 0 H5'' DC A 2 5.069 -8.560 5.742 1.00 10.00 H new ATOM 0 H4' DC A 2 4.957 -9.255 3.552 1.00 10.00 H new ATOM 0 H3' DC A 2 5.138 -6.420 3.763 1.00 10.00 H new ATOM 0 H2' DC A 2 3.015 -5.990 2.890 1.00 10.00 H new ATOM 0 H2'' DC A 2 3.881 -6.253 1.390 1.00 10.00 H new ATOM 0 H1' DC A 2 3.031 -8.425 1.109 1.00 10.00 H new ATOM 0 H41 DC A 2 -2.971 -5.901 2.045 1.00 10.00 H new ATOM 0 H42 DC A 2 -3.220 -7.096 0.768 1.00 10.00 H new ATOM 0 H5 DC A 2 -0.933 -5.477 3.031 1.00 10.00 H new ATOM 0 H6 DC A 2 1.314 -6.270 3.485 1.00 10.00 H new ATOM 62 P DT A 3 6.735 -6.417 1.459 1.00 10.00 P ATOM 63 OP1 DT A 3 8.092 -6.946 1.203 1.00 10.00 O ATOM 64 OP2 DT A 3 6.571 -5.085 2.086 1.00 10.00 O ATOM 65 O5' DT A 3 5.913 -6.441 0.078 1.00 10.00 O ATOM 66 C5' DT A 3 5.851 -7.611 -0.717 1.00 10.00 C ATOM 67 C4' DT A 3 4.969 -7.397 -1.947 1.00 10.00 C ATOM 68 O4' DT A 3 3.607 -7.269 -1.592 1.00 10.00 O ATOM 69 C3' DT A 3 5.350 -6.138 -2.726 1.00 10.00 C ATOM 70 O3' DT A 3 5.603 -6.520 -4.068 1.00 10.00 O ATOM 71 C2' DT A 3 4.211 -5.184 -2.508 1.00 10.00 C ATOM 72 C1' DT A 3 3.079 -6.157 -2.291 1.00 10.00 C ATOM 73 N1 DT A 3 1.967 -5.580 -1.516 1.00 10.00 N ATOM 74 C2 DT A 3 0.656 -5.694 -1.955 1.00 10.00 C ATOM 75 O2 DT A 3 0.350 -6.270 -2.995 1.00 10.00 O ATOM 76 N3 DT A 3 -0.303 -5.105 -1.138 1.00 10.00 N ATOM 77 C4 DT A 3 -0.072 -4.391 0.034 1.00 10.00 C ATOM 78 O4 DT A 3 -1.026 -3.904 0.639 1.00 10.00 O ATOM 79 C5 DT A 3 1.337 -4.330 0.410 1.00 10.00 C ATOM 80 C7 DT A 3 1.847 -3.604 1.633 1.00 10.00 C ATOM 81 C6 DT A 3 2.265 -4.926 -0.363 1.00 10.00 C ATOM 0 H5' DT A 3 5.458 -8.437 -0.124 1.00 10.00 H new ATOM 0 H5'' DT A 3 6.856 -7.894 -1.031 1.00 10.00 H new ATOM 0 H4' DT A 3 5.126 -8.278 -2.569 1.00 10.00 H new ATOM 0 H3' DT A 3 6.262 -5.635 -2.405 1.00 10.00 H new ATOM 0 H2' DT A 3 4.372 -4.536 -1.647 1.00 10.00 H new ATOM 0 H2'' DT A 3 4.042 -4.536 -3.368 1.00 10.00 H new ATOM 0 H1' DT A 3 2.670 -6.436 -3.262 1.00 10.00 H new ATOM 0 H3 DT A 3 -1.276 -5.207 -1.428 1.00 10.00 H new ATOM 0 H71 DT A 3 2.746 -4.098 2.001 1.00 10.00 H new ATOM 0 H72 DT A 3 2.081 -2.572 1.372 1.00 10.00 H new ATOM 0 H73 DT A 3 1.082 -3.618 2.410 1.00 10.00 H new ATOM 0 H6 DT A 3 3.298 -4.882 -0.051 1.00 10.00 H new ATOM 94 P DA A 4 6.516 -5.645 -5.059 1.00 10.00 P ATOM 95 OP1 DA A 4 6.961 -6.519 -6.166 1.00 10.00 O ATOM 96 OP2 DA A 4 7.531 -4.925 -4.255 1.00 10.00 O ATOM 97 O5' DA A 4 5.457 -4.577 -5.625 1.00 10.00 O ATOM 98 C5' DA A 4 4.594 -4.903 -6.699 1.00 10.00 C ATOM 99 C4' DA A 4 3.711 -3.719 -7.099 1.00 10.00 C ATOM 100 O4' DA A 4 2.517 -3.669 -6.349 1.00 10.00 O ATOM 101 C3' DA A 4 4.411 -2.354 -7.056 1.00 10.00 C ATOM 102 O3' DA A 4 4.426 -1.851 -8.380 1.00 10.00 O ATOM 103 C2' DA A 4 3.549 -1.616 -6.043 1.00 10.00 C ATOM 104 C1' DA A 4 2.195 -2.324 -6.090 1.00 10.00 C ATOM 105 N9 DA A 4 1.440 -2.368 -4.837 1.00 10.00 N ATOM 106 C8 DA A 4 1.981 -2.421 -3.601 1.00 10.00 C ATOM 107 N7 DA A 4 1.123 -2.412 -2.619 1.00 10.00 N ATOM 108 C5 DA A 4 -0.106 -2.393 -3.287 1.00 10.00 C ATOM 109 C6 DA A 4 -1.453 -2.332 -2.855 1.00 10.00 C ATOM 110 N6 DA A 4 -1.821 -2.214 -1.582 1.00 10.00 N ATOM 111 N1 DA A 4 -2.433 -2.338 -3.771 1.00 10.00 N ATOM 112 C2 DA A 4 -2.110 -2.375 -5.060 1.00 10.00 C ATOM 113 N3 DA A 4 -0.893 -2.401 -5.609 1.00 10.00 N ATOM 114 C4 DA A 4 0.080 -2.409 -4.651 1.00 10.00 C ATOM 0 H5' DA A 4 3.964 -5.747 -6.416 1.00 10.00 H new ATOM 0 H5'' DA A 4 5.186 -5.221 -7.557 1.00 10.00 H new ATOM 0 H4' DA A 4 3.473 -3.912 -8.145 1.00 10.00 H new ATOM 0 H3' DA A 4 5.456 -2.303 -6.750 1.00 10.00 H new ATOM 0 H2' DA A 4 3.985 -1.662 -5.045 1.00 10.00 H new ATOM 0 H2'' DA A 4 3.453 -0.561 -6.300 1.00 10.00 H new ATOM 0 H1' DA A 4 1.580 -1.787 -6.812 1.00 10.00 H new ATOM 0 H8 DA A 4 3.048 -2.467 -3.437 1.00 10.00 H new ATOM 0 H61 DA A 4 -2.811 -2.176 -1.339 1.00 10.00 H new ATOM 0 H62 DA A 4 -1.113 -2.162 -0.849 1.00 10.00 H new ATOM 0 H2 DA A 4 -2.939 -2.385 -5.752 1.00 10.00 H new ATOM 126 P DC A 5 4.794 -0.329 -8.767 1.00 10.00 P ATOM 127 OP1 DC A 5 5.288 -0.301 -10.162 1.00 10.00 O ATOM 128 OP2 DC A 5 5.603 0.290 -7.693 1.00 10.00 O ATOM 129 O5' DC A 5 3.316 0.289 -8.727 1.00 10.00 O ATOM 130 C5' DC A 5 2.323 -0.182 -9.620 1.00 10.00 C ATOM 131 C4' DC A 5 0.956 0.400 -9.280 1.00 10.00 C ATOM 132 O4' DC A 5 0.479 -0.111 -8.045 1.00 10.00 O ATOM 133 C3' DC A 5 0.945 1.916 -9.217 1.00 10.00 C ATOM 134 O3' DC A 5 0.066 2.419 -10.222 1.00 10.00 O ATOM 135 C2' DC A 5 0.537 2.200 -7.801 1.00 10.00 C ATOM 136 C1' DC A 5 -0.179 0.945 -7.378 1.00 10.00 C ATOM 137 N1 DC A 5 -0.182 0.836 -5.914 1.00 10.00 N ATOM 138 C2 DC A 5 -1.394 0.880 -5.223 1.00 10.00 C ATOM 139 O2 DC A 5 -2.471 0.942 -5.811 1.00 10.00 O ATOM 140 N3 DC A 5 -1.366 0.858 -3.865 1.00 10.00 N ATOM 141 C4 DC A 5 -0.205 0.794 -3.205 1.00 10.00 C ATOM 142 N4 DC A 5 -0.280 0.774 -1.876 1.00 10.00 N ATOM 143 C5 DC A 5 1.058 0.747 -3.905 1.00 10.00 C ATOM 144 C6 DC A 5 1.012 0.800 -5.256 1.00 10.00 C ATOM 0 H5' DC A 5 2.279 -1.270 -9.578 1.00 10.00 H new ATOM 0 H5'' DC A 5 2.592 0.087 -10.642 1.00 10.00 H new ATOM 0 H4' DC A 5 0.300 0.095 -10.096 1.00 10.00 H new ATOM 0 H3' DC A 5 1.894 2.409 -9.430 1.00 10.00 H new ATOM 0 H2' DC A 5 1.401 2.401 -7.168 1.00 10.00 H new ATOM 0 H2'' DC A 5 -0.113 3.072 -7.739 1.00 10.00 H new ATOM 0 H1' DC A 5 -1.234 0.932 -7.652 1.00 10.00 H new ATOM 0 H41 DC A 5 0.572 0.726 -1.318 1.00 10.00 H new ATOM 0 H42 DC A 5 -1.190 0.807 -1.416 1.00 10.00 H new ATOM 0 H5 DC A 5 1.996 0.673 -3.374 1.00 10.00 H new ATOM 0 H6 DC A 5 1.933 0.814 -5.821 1.00 10.00 H new HETATM 156 P1 PGN A 6 -0.097 9.422 -8.362 1.00 10.00 P HETATM 157 O4P PGN A 6 -0.580 10.726 -7.851 1.00 10.00 O HETATM 158 O5P PGN A 6 0.195 9.281 -9.806 1.00 10.00 O HETATM 159 P PGN A 6 -0.292 3.982 -10.430 1.00 10.00 P HETATM 160 OP1 PGN A 6 -0.806 4.133 -11.810 1.00 10.00 O HETATM 161 OP2 PGN A 6 0.861 4.799 -9.988 1.00 10.00 O HETATM 162 O5' PGN A 6 -1.532 4.176 -9.402 1.00 10.00 O HETATM 163 C5' PGN A 6 -2.480 5.230 -9.499 1.00 10.00 C HETATM 164 C4' PGN A 6 -2.361 6.207 -8.320 1.00 10.00 C HETATM 165 O4' PGN A 6 -2.579 5.541 -7.088 1.00 10.00 O HETATM 166 C3' PGN A 6 -1.014 6.934 -8.288 1.00 10.00 C HETATM 167 O3' PGN A 6 -1.194 8.306 -7.970 1.00 10.00 O HETATM 168 C2' PGN A 6 -0.367 6.206 -7.118 1.00 10.00 C HETATM 169 C1' PGN A 6 -1.567 5.987 -6.223 1.00 10.00 C HETATM 170 N9 PGN A 6 -1.330 5.073 -5.090 1.00 10.00 N HETATM 171 C8 PGN A 6 -0.152 4.470 -4.783 1.00 10.00 C HETATM 172 N7 PGN A 6 -0.070 4.000 -3.575 1.00 10.00 N HETATM 173 C5 PGN A 6 -1.327 4.270 -3.044 1.00 10.00 C HETATM 174 C6 PGN A 6 -1.846 4.010 -1.737 1.00 10.00 C HETATM 175 O6 PGN A 6 -1.271 3.515 -0.771 1.00 10.00 O HETATM 176 N1 PGN A 6 -3.179 4.390 -1.608 1.00 10.00 N HETATM 177 C2 PGN A 6 -3.935 4.934 -2.627 1.00 10.00 C HETATM 178 N2 PGN A 6 -5.222 5.157 -2.349 1.00 10.00 N HETATM 179 N3 PGN A 6 -3.442 5.233 -3.841 1.00 10.00 N HETATM 180 C4 PGN A 6 -2.131 4.875 -3.989 1.00 10.00 C HETATM 0 HN22 PGN A 6 -5.835 5.558 -3.059 1.00 10.00 H new HETATM 0 HN21 PGN A 6 -5.592 4.927 -1.427 1.00 10.00 H new HETATM 0 H5'' PGN A 6 -2.332 5.769 -10.435 1.00 10.00 H new HETATM 0 H2'' PGN A 6 0.099 5.269 -7.421 1.00 10.00 H new HETATM 0 HN1 PGN A 6 -3.627 4.258 -0.701 1.00 10.00 H new HETATM 0 H8 PGN A 6 0.666 4.387 -5.499 1.00 10.00 H new HETATM 0 H5' PGN A 6 -3.487 4.813 -9.527 1.00 10.00 H new HETATM 0 H4' PGN A 6 -3.135 6.960 -8.466 1.00 10.00 H new HETATM 0 H3' PGN A 6 -0.454 6.921 -9.223 1.00 10.00 H new HETATM 0 H2' PGN A 6 0.405 6.804 -6.635 1.00 10.00 H new HETATM 0 H1' PGN A 6 -1.838 6.910 -5.711 1.00 10.00 H new TER 192 PGN A 6 ATOM 193 O5' DC B 7 -7.462 6.249 6.633 1.00 10.00 O ATOM 194 C5' DC B 7 -7.932 5.003 6.161 1.00 10.00 C ATOM 195 C4' DC B 7 -8.568 5.167 4.775 1.00 10.00 C ATOM 196 O4' DC B 7 -7.580 5.582 3.828 1.00 10.00 O ATOM 197 C3' DC B 7 -9.166 3.843 4.271 1.00 10.00 C ATOM 198 O3' DC B 7 -10.475 3.962 3.705 1.00 10.00 O ATOM 199 C2' DC B 7 -8.062 3.319 3.383 1.00 10.00 C ATOM 200 C1' DC B 7 -7.316 4.543 2.895 1.00 10.00 C ATOM 201 N1 DC B 7 -5.860 4.294 2.733 1.00 10.00 N ATOM 202 C2 DC B 7 -5.252 4.492 1.484 1.00 10.00 C ATOM 203 O2 DC B 7 -5.848 5.033 0.551 1.00 10.00 O ATOM 204 N3 DC B 7 -3.971 4.056 1.303 1.00 10.00 N ATOM 205 C4 DC B 7 -3.319 3.408 2.279 1.00 10.00 C ATOM 206 N4 DC B 7 -2.077 2.981 2.053 1.00 10.00 N ATOM 207 C5 DC B 7 -3.940 3.171 3.549 1.00 10.00 C ATOM 208 C6 DC B 7 -5.173 3.669 3.744 1.00 10.00 C ATOM 0 H5' DC B 7 -8.663 4.594 6.858 1.00 10.00 H new ATOM 0 H5'' DC B 7 -7.108 4.291 6.109 1.00 10.00 H new ATOM 0 H4' DC B 7 -9.357 5.913 4.870 1.00 10.00 H new ATOM 0 H3' DC B 7 -9.412 3.128 5.056 1.00 10.00 H new ATOM 0 H2' DC B 7 -7.400 2.650 3.934 1.00 10.00 H new ATOM 0 H2'' DC B 7 -8.468 2.749 2.548 1.00 10.00 H new ATOM 0 HO5' DC B 7 -7.060 6.133 7.519 1.00 10.00 H new ATOM 0 H1' DC B 7 -7.661 4.823 1.900 1.00 10.00 H new ATOM 0 H41 DC B 7 -1.567 2.486 2.785 1.00 10.00 H new ATOM 0 H42 DC B 7 -1.637 3.149 1.148 1.00 10.00 H new ATOM 0 H5 DC B 7 -3.435 2.612 4.322 1.00 10.00 H new ATOM 0 H6 DC B 7 -5.633 3.576 4.717 1.00 10.00 H new ATOM 221 P DG B 8 -10.898 4.863 2.420 1.00 10.00 P ATOM 222 OP1 DG B 8 -10.238 6.186 2.473 1.00 10.00 O ATOM 223 OP2 DG B 8 -12.375 4.805 2.308 1.00 10.00 O ATOM 224 O5' DG B 8 -10.286 4.027 1.201 1.00 10.00 O ATOM 225 C5' DG B 8 -10.684 4.231 -0.141 1.00 10.00 C ATOM 226 C4' DG B 8 -10.249 3.016 -0.965 1.00 10.00 C ATOM 227 O4' DG B 8 -8.835 2.914 -0.896 1.00 10.00 O ATOM 228 C3' DG B 8 -10.862 1.714 -0.397 1.00 10.00 C ATOM 229 O3' DG B 8 -11.315 0.750 -1.331 1.00 10.00 O ATOM 230 C2' DG B 8 -9.676 1.097 0.307 1.00 10.00 C ATOM 231 C1' DG B 8 -8.528 1.573 -0.594 1.00 10.00 C ATOM 232 N9 DG B 8 -7.152 1.427 -0.049 1.00 10.00 N ATOM 233 C8 DG B 8 -6.744 0.978 1.181 1.00 10.00 C ATOM 234 N7 DG B 8 -5.457 0.818 1.307 1.00 10.00 N ATOM 235 C5 DG B 8 -4.962 1.113 0.042 1.00 10.00 C ATOM 236 C6 DG B 8 -3.632 0.982 -0.484 1.00 10.00 C ATOM 237 O6 DG B 8 -2.609 0.636 0.101 1.00 10.00 O ATOM 238 N1 DG B 8 -3.562 1.246 -1.848 1.00 10.00 N ATOM 239 C2 DG B 8 -4.658 1.619 -2.611 1.00 10.00 C ATOM 240 N2 DG B 8 -4.477 1.824 -3.912 1.00 10.00 N ATOM 241 N3 DG B 8 -5.900 1.760 -2.123 1.00 10.00 N ATOM 242 C4 DG B 8 -5.994 1.482 -0.794 1.00 10.00 C ATOM 0 H5' DG B 8 -10.230 5.140 -0.537 1.00 10.00 H new ATOM 0 H5'' DG B 8 -11.764 4.362 -0.200 1.00 10.00 H new ATOM 0 H4' DG B 8 -10.589 3.145 -1.992 1.00 10.00 H new ATOM 0 H3' DG B 8 -11.750 1.969 0.181 1.00 10.00 H new ATOM 0 H2' DG B 8 -9.572 1.454 1.332 1.00 10.00 H new ATOM 0 H2'' DG B 8 -9.742 0.010 0.353 1.00 10.00 H new ATOM 0 H1' DG B 8 -8.480 0.928 -1.471 1.00 10.00 H new ATOM 0 H8 DG B 8 -7.437 0.773 1.984 1.00 10.00 H new ATOM 0 H1 DG B 8 -2.657 1.161 -2.311 1.00 10.00 H new ATOM 0 H21 DG B 8 -5.264 2.099 -4.499 1.00 10.00 H new ATOM 0 H22 DG B 8 -3.551 1.706 -4.323 1.00 10.00 H new ATOM 254 P DT B 9 -12.548 1.023 -2.312 1.00 10.00 P ATOM 255 OP1 DT B 9 -13.421 2.057 -1.714 1.00 10.00 O ATOM 256 OP2 DT B 9 -13.128 -0.277 -2.716 1.00 10.00 O ATOM 257 O5' DT B 9 -11.748 1.686 -3.534 1.00 10.00 O ATOM 258 C5' DT B 9 -11.327 0.967 -4.674 1.00 10.00 C ATOM 259 C4' DT B 9 -10.300 -0.174 -4.533 1.00 10.00 C ATOM 260 O4' DT B 9 -9.150 -0.076 -3.723 1.00 10.00 O ATOM 261 C3' DT B 9 -10.816 -1.614 -4.596 1.00 10.00 C ATOM 262 O3' DT B 9 -10.884 -2.043 -5.947 1.00 10.00 O ATOM 263 C2' DT B 9 -9.692 -2.228 -3.811 1.00 10.00 C ATOM 264 C1' DT B 9 -8.483 -1.302 -4.026 1.00 10.00 C ATOM 265 N1 DT B 9 -7.343 -1.510 -3.130 1.00 10.00 N ATOM 266 C2 DT B 9 -6.016 -1.578 -3.564 1.00 10.00 C ATOM 267 O2 DT B 9 -5.688 -1.487 -4.745 1.00 10.00 O ATOM 268 N3 DT B 9 -5.060 -1.767 -2.558 1.00 10.00 N ATOM 269 C4 DT B 9 -5.340 -1.899 -1.195 1.00 10.00 C ATOM 270 O4 DT B 9 -4.438 -2.021 -0.371 1.00 10.00 O ATOM 271 C5 DT B 9 -6.756 -1.855 -0.887 1.00 10.00 C ATOM 272 C7 DT B 9 -7.356 -2.048 0.459 1.00 10.00 C ATOM 273 C6 DT B 9 -7.667 -1.646 -1.836 1.00 10.00 C ATOM 0 H5' DT B 9 -10.914 1.689 -5.378 1.00 10.00 H new ATOM 0 H5'' DT B 9 -12.218 0.545 -5.138 1.00 10.00 H new ATOM 0 H4' DT B 9 -9.889 0.113 -5.501 1.00 10.00 H new ATOM 0 H3' DT B 9 -11.816 -1.835 -4.222 1.00 10.00 H new ATOM 0 H2' DT B 9 -9.947 -2.301 -2.754 1.00 10.00 H new ATOM 0 H2'' DT B 9 -9.478 -3.239 -4.158 1.00 10.00 H new ATOM 0 H1' DT B 9 -8.004 -1.417 -4.998 1.00 10.00 H new ATOM 0 H3 DT B 9 -4.082 -1.812 -2.843 1.00 10.00 H new ATOM 0 H71 DT B 9 -8.280 -1.474 0.531 1.00 10.00 H new ATOM 0 H72 DT B 9 -7.572 -3.105 0.613 1.00 10.00 H new ATOM 0 H73 DT B 9 -6.656 -1.706 1.222 1.00 10.00 H new ATOM 0 H6 DT B 9 -8.707 -1.584 -1.552 1.00 10.00 H new ATOM 286 P DA B 10 -11.199 -3.566 -6.405 1.00 10.00 P ATOM 287 OP1 DA B 10 -11.772 -3.539 -7.773 1.00 10.00 O ATOM 288 OP2 DA B 10 -11.928 -4.274 -5.326 1.00 10.00 O ATOM 289 O5' DA B 10 -9.709 -4.164 -6.483 1.00 10.00 O ATOM 290 C5' DA B 10 -8.749 -3.612 -7.370 1.00 10.00 C ATOM 291 C4' DA B 10 -7.583 -4.564 -7.651 1.00 10.00 C ATOM 292 O4' DA B 10 -6.533 -4.471 -6.710 1.00 10.00 O ATOM 293 C3' DA B 10 -8.007 -6.032 -7.756 1.00 10.00 C ATOM 294 O3' DA B 10 -7.374 -6.554 -8.913 1.00 10.00 O ATOM 295 C2' DA B 10 -7.525 -6.553 -6.422 1.00 10.00 C ATOM 296 C1' DA B 10 -6.264 -5.761 -6.193 1.00 10.00 C ATOM 297 N9 DA B 10 -5.986 -5.576 -4.775 1.00 10.00 N ATOM 298 C8 DA B 10 -6.852 -5.049 -3.879 1.00 10.00 C ATOM 299 N7 DA B 10 -6.317 -4.771 -2.717 1.00 10.00 N ATOM 300 C5 DA B 10 -4.988 -5.190 -2.865 1.00 10.00 C ATOM 301 C6 DA B 10 -3.836 -5.197 -2.032 1.00 10.00 C ATOM 302 N6 DA B 10 -3.737 -4.724 -0.788 1.00 10.00 N ATOM 303 N1 DA B 10 -2.733 -5.801 -2.477 1.00 10.00 N ATOM 304 C2 DA B 10 -2.723 -6.353 -3.679 1.00 10.00 C ATOM 305 N3 DA B 10 -3.687 -6.363 -4.591 1.00 10.00 N ATOM 306 C4 DA B 10 -4.804 -5.746 -4.113 1.00 10.00 C ATOM 0 H5' DA B 10 -8.361 -2.685 -6.947 1.00 10.00 H new ATOM 0 H5'' DA B 10 -9.236 -3.354 -8.310 1.00 10.00 H new ATOM 0 H4' DA B 10 -7.216 -4.228 -8.621 1.00 10.00 H new ATOM 0 H3' DA B 10 -9.060 -6.280 -7.893 1.00 10.00 H new ATOM 0 H2' DA B 10 -8.258 -6.385 -5.633 1.00 10.00 H new ATOM 0 H2'' DA B 10 -7.330 -7.625 -6.452 1.00 10.00 H new ATOM 0 H1' DA B 10 -5.421 -6.278 -6.653 1.00 10.00 H new ATOM 0 H8 DA B 10 -7.894 -4.873 -4.103 1.00 10.00 H new ATOM 0 H61 DA B 10 -2.850 -4.786 -0.288 1.00 10.00 H new ATOM 0 H62 DA B 10 -4.548 -4.300 -0.338 1.00 10.00 H new ATOM 0 H2 DA B 10 -1.811 -6.862 -3.954 1.00 10.00 H new ATOM 318 P DG B 11 -7.777 -7.950 -9.602 1.00 10.00 P ATOM 319 OP1 DG B 11 -7.393 -7.879 -11.030 1.00 10.00 O ATOM 320 OP2 DG B 11 -9.170 -8.301 -9.238 1.00 10.00 O ATOM 321 O5' DG B 11 -6.759 -8.964 -8.876 1.00 10.00 O ATOM 322 C5' DG B 11 -7.229 -9.983 -8.026 1.00 10.00 C ATOM 323 C4' DG B 11 -6.068 -10.657 -7.300 1.00 10.00 C ATOM 324 O4' DG B 11 -5.522 -9.829 -6.309 1.00 10.00 O ATOM 325 C3' DG B 11 -6.551 -11.939 -6.631 1.00 10.00 C ATOM 326 O3' DG B 11 -5.613 -12.989 -6.823 1.00 10.00 O ATOM 327 C2' DG B 11 -6.716 -11.468 -5.210 1.00 10.00 C ATOM 328 C1' DG B 11 -5.465 -10.619 -5.151 1.00 10.00 C ATOM 329 N9 DG B 11 -5.481 -9.695 -4.020 1.00 10.00 N ATOM 330 C8 DG B 11 -6.522 -8.864 -3.779 1.00 10.00 C ATOM 331 N7 DG B 11 -6.427 -8.200 -2.664 1.00 10.00 N ATOM 332 C5 DG B 11 -5.158 -8.551 -2.192 1.00 10.00 C ATOM 333 C6 DG B 11 -4.453 -8.101 -1.033 1.00 10.00 C ATOM 334 O6 DG B 11 -4.892 -7.425 -0.108 1.00 10.00 O ATOM 335 N1 DG B 11 -3.103 -8.465 -1.040 1.00 10.00 N ATOM 336 C2 DG B 11 -2.570 -9.382 -1.931 1.00 10.00 C ATOM 337 N2 DG B 11 -1.287 -9.725 -1.767 1.00 10.00 N ATOM 338 N3 DG B 11 -3.265 -9.912 -2.957 1.00 10.00 N ATOM 339 C4 DG B 11 -4.538 -9.425 -3.057 1.00 10.00 C ATOM 0 H5' DG B 11 -7.780 -10.723 -8.607 1.00 10.00 H new ATOM 0 H5'' DG B 11 -7.926 -9.565 -7.299 1.00 10.00 H new ATOM 0 H4' DG B 11 -5.302 -10.870 -8.046 1.00 10.00 H new ATOM 0 H3' DG B 11 -7.469 -12.378 -7.022 1.00 10.00 H new ATOM 0 H2' DG B 11 -7.631 -10.897 -5.050 1.00 10.00 H new ATOM 0 H2'' DG B 11 -6.717 -12.282 -4.485 1.00 10.00 H new ATOM 0 H1' DG B 11 -4.584 -11.255 -5.061 1.00 10.00 H new ATOM 0 H8 DG B 11 -7.359 -8.761 -4.454 1.00 10.00 H new ATOM 0 H1 DG B 11 -2.481 -8.035 -0.356 1.00 10.00 H new ATOM 0 H21 DG B 11 -0.854 -10.397 -2.400 1.00 10.00 H new ATOM 0 H22 DG B 11 -0.742 -9.314 -1.009 1.00 10.00 H new ATOM 351 P DC B 12 -5.944 -14.523 -6.443 1.00 10.00 P ATOM 352 OP1 DC B 12 -5.003 -15.390 -7.186 1.00 10.00 O ATOM 353 OP2 DC B 12 -7.402 -14.745 -6.580 1.00 10.00 O ATOM 354 O5' DC B 12 -5.588 -14.591 -4.877 1.00 10.00 O ATOM 355 C5' DC B 12 -4.264 -14.775 -4.417 1.00 10.00 C ATOM 356 C4' DC B 12 -4.190 -14.609 -2.895 1.00 10.00 C ATOM 357 O4' DC B 12 -4.357 -13.257 -2.525 1.00 10.00 O ATOM 358 C3' DC B 12 -5.277 -15.354 -2.112 1.00 10.00 C ATOM 359 O3' DC B 12 -4.922 -16.695 -1.838 1.00 10.00 O ATOM 360 C2' DC B 12 -5.425 -14.521 -0.844 1.00 10.00 C ATOM 361 C1' DC B 12 -4.599 -13.262 -1.132 1.00 10.00 C ATOM 362 N1 DC B 12 -5.320 -12.065 -0.656 1.00 10.00 N ATOM 363 C2 DC B 12 -5.088 -11.555 0.624 1.00 10.00 C ATOM 364 O2 DC B 12 -4.161 -11.973 1.318 1.00 10.00 O ATOM 365 N3 DC B 12 -5.920 -10.582 1.098 1.00 10.00 N ATOM 366 C4 DC B 12 -6.972 -10.163 0.379 1.00 10.00 C ATOM 367 N4 DC B 12 -7.707 -9.160 0.859 1.00 10.00 N ATOM 368 C5 DC B 12 -7.264 -10.733 -0.908 1.00 10.00 C ATOM 369 C6 DC B 12 -6.382 -11.639 -1.389 1.00 10.00 C ATOM 0 H5' DC B 12 -3.603 -14.054 -4.899 1.00 10.00 H new ATOM 0 H5'' DC B 12 -3.911 -15.768 -4.697 1.00 10.00 H new ATOM 0 H4' DC B 12 -3.209 -15.016 -2.649 1.00 10.00 H new ATOM 0 H3' DC B 12 -6.210 -15.445 -2.668 1.00 10.00 H new ATOM 0 H2' DC B 12 -6.469 -14.277 -0.645 1.00 10.00 H new ATOM 0 H2'' DC B 12 -5.050 -15.054 0.030 1.00 10.00 H new ATOM 0 HO3' DC B 12 -5.644 -17.129 -1.336 1.00 10.00 H new ATOM 0 H1' DC B 12 -3.646 -13.254 -0.603 1.00 10.00 H new ATOM 0 H41 DC B 12 -8.513 -8.821 0.333 1.00 10.00 H new ATOM 0 H42 DC B 12 -7.464 -8.731 1.752 1.00 10.00 H new ATOM 0 H5 DC B 12 -8.146 -10.451 -1.465 1.00 10.00 H new ATOM 0 H6 DC B 12 -6.526 -12.035 -2.383 1.00 10.00 H new TER 382 DC B 12 HETATM 383 C ACE C 12 1.328 13.754 -0.436 1.00 10.00 C HETATM 384 O ACE C 12 1.201 14.030 -1.627 1.00 10.00 O HETATM 385 CH3 ACE C 12 2.136 14.656 0.492 1.00 10.00 C HETATM 0 H1 ACE C 12 1.494 15.022 1.293 1.00 10.00 H new HETATM 0 H2 ACE C 12 2.963 14.090 0.920 1.00 10.00 H new HETATM 0 H3 ACE C 12 2.529 15.501 -0.073 1.00 10.00 H new ATOM 389 N LYS C 13 0.774 12.685 0.148 1.00 10.00 N ATOM 390 CA LYS C 13 -0.256 11.815 -0.410 1.00 10.00 C ATOM 391 C LYS C 13 -0.069 10.414 0.189 1.00 10.00 C ATOM 392 O LYS C 13 -0.325 10.184 1.371 1.00 10.00 O ATOM 393 CB LYS C 13 -1.645 12.407 -0.112 1.00 10.00 C ATOM 394 CG LYS C 13 -2.769 11.590 -0.765 1.00 10.00 C ATOM 395 CD LYS C 13 -4.132 12.257 -0.548 1.00 10.00 C ATOM 396 CE LYS C 13 -5.227 11.435 -1.230 1.00 10.00 C ATOM 397 NZ LYS C 13 -6.553 12.050 -1.054 1.00 10.00 N ATOM 0 H LYS C 13 1.055 12.390 1.083 1.00 10.00 H new ATOM 0 HA LYS C 13 -0.172 11.738 -1.494 1.00 10.00 H new ATOM 0 HB2 LYS C 13 -1.801 12.442 0.966 1.00 10.00 H new ATOM 0 HB3 LYS C 13 -1.687 13.435 -0.473 1.00 10.00 H new ATOM 0 HG2 LYS C 13 -2.576 11.488 -1.833 1.00 10.00 H new ATOM 0 HG3 LYS C 13 -2.782 10.584 -0.346 1.00 10.00 H new ATOM 0 HD2 LYS C 13 -4.340 12.342 0.519 1.00 10.00 H new ATOM 0 HD3 LYS C 13 -4.120 13.269 -0.952 1.00 10.00 H new ATOM 0 HE2 LYS C 13 -5.006 11.344 -2.293 1.00 10.00 H new ATOM 0 HE3 LYS C 13 -5.235 10.426 -0.818 1.00 10.00 H new ATOM 0 HZ1 LYS C 13 -7.272 11.467 -1.529 1.00 10.00 H new ATOM 0 HZ2 LYS C 13 -6.774 12.114 -0.040 1.00 10.00 H new ATOM 0 HZ3 LYS C 13 -6.551 13.004 -1.469 1.00 10.00 H new ATOM 411 N TRP C 14 0.394 9.496 -0.666 1.00 10.00 N ATOM 412 CA TRP C 14 0.604 8.069 -0.431 1.00 10.00 C ATOM 413 C TRP C 14 1.549 7.495 -1.510 1.00 10.00 C ATOM 414 O TRP C 14 1.141 6.805 -2.441 1.00 10.00 O ATOM 415 CB TRP C 14 -0.719 7.286 -0.241 1.00 10.00 C ATOM 416 CG TRP C 14 -1.996 7.689 -0.937 1.00 10.00 C ATOM 417 CD1 TRP C 14 -3.233 7.430 -0.449 1.00 10.00 C ATOM 418 CD2 TRP C 14 -2.234 8.356 -2.220 1.00 10.00 C ATOM 419 NE1 TRP C 14 -4.191 7.880 -1.331 1.00 10.00 N ATOM 420 CE2 TRP C 14 -3.637 8.501 -2.418 1.00 10.00 C ATOM 421 CE3 TRP C 14 -1.415 8.852 -3.247 1.00 10.00 C ATOM 422 CZ2 TRP C 14 -4.196 9.148 -3.530 1.00 10.00 C ATOM 423 CZ3 TRP C 14 -1.956 9.468 -4.396 1.00 10.00 C ATOM 424 CH2 TRP C 14 -3.345 9.666 -4.516 1.00 10.00 C ATOM 0 H TRP C 14 0.652 9.757 -1.618 1.00 10.00 H new ATOM 0 HA TRP C 14 1.106 7.940 0.528 1.00 10.00 H new ATOM 0 HB2 TRP C 14 -0.517 6.254 -0.528 1.00 10.00 H new ATOM 0 HB3 TRP C 14 -0.932 7.283 0.828 1.00 10.00 H new ATOM 0 HD1 TRP C 14 -3.438 6.943 0.493 1.00 10.00 H new ATOM 0 HE1 TRP C 14 -5.195 7.764 -1.191 1.00 10.00 H new ATOM 0 HE3 TRP C 14 -0.343 8.760 -3.155 1.00 10.00 H new ATOM 0 HZ2 TRP C 14 -5.267 9.246 -3.625 1.00 10.00 H new ATOM 0 HZ3 TRP C 14 -1.299 9.790 -5.190 1.00 10.00 H new ATOM 0 HH2 TRP C 14 -3.749 10.210 -5.357 1.00 10.00 H new ATOM 435 N LYS C 15 2.837 7.831 -1.332 1.00 10.00 N ATOM 436 CA LYS C 15 4.060 7.484 -2.064 1.00 10.00 C ATOM 437 C LYS C 15 3.911 7.220 -3.581 1.00 10.00 C ATOM 438 O LYS C 15 4.098 6.088 -4.028 1.00 10.00 O ATOM 439 CB LYS C 15 5.141 8.529 -1.730 1.00 10.00 C ATOM 440 CG LYS C 15 6.554 8.031 -2.075 1.00 10.00 C ATOM 441 CD LYS C 15 7.632 9.104 -1.859 1.00 10.00 C ATOM 442 CE LYS C 15 7.811 9.426 -0.372 1.00 10.00 C ATOM 443 NZ LYS C 15 8.938 10.350 -0.144 1.00 10.00 N ATOM 0 H LYS C 15 3.074 8.445 -0.553 1.00 10.00 H new ATOM 0 HA LYS C 15 4.362 6.497 -1.713 1.00 10.00 H new ATOM 0 HB2 LYS C 15 4.937 9.449 -2.279 1.00 10.00 H new ATOM 0 HB3 LYS C 15 5.092 8.774 -0.669 1.00 10.00 H new ATOM 0 HG2 LYS C 15 6.787 7.160 -1.463 1.00 10.00 H new ATOM 0 HG3 LYS C 15 6.576 7.705 -3.115 1.00 10.00 H new ATOM 0 HD2 LYS C 15 8.579 8.759 -2.275 1.00 10.00 H new ATOM 0 HD3 LYS C 15 7.358 10.011 -2.399 1.00 10.00 H new ATOM 0 HE2 LYS C 15 6.894 9.868 0.017 1.00 10.00 H new ATOM 0 HE3 LYS C 15 7.980 8.503 0.182 1.00 10.00 H new ATOM 0 HZ1 LYS C 15 9.027 10.544 0.874 1.00 10.00 H new ATOM 0 HZ2 LYS C 15 9.817 9.918 -0.493 1.00 10.00 H new ATOM 0 HZ3 LYS C 15 8.765 11.241 -0.652 1.00 10.00 H new HETATM 457 NA HSE C 16 3.657 8.273 -4.366 1.00 10.00 N HETATM 458 C1 HSE C 16 3.788 8.427 -5.808 1.00 10.00 C HETATM 459 C2 HSE C 16 5.250 8.469 -6.287 1.00 10.00 C HETATM 460 C3 HSE C 16 3.035 9.707 -6.185 1.00 10.00 C HETATM 461 O1 HSE C 16 6.192 8.556 -5.498 1.00 10.00 O HETATM 462 C4 HSE C 16 1.531 9.414 -6.238 1.00 10.00 C HETATM 463 O3 HSE C 16 1.240 8.991 -7.561 1.00 10.00 O HETATM 0 H42 HSE C 16 1.262 8.641 -5.518 1.00 10.00 H new HETATM 0 H41 HSE C 16 0.955 10.303 -5.981 1.00 10.00 H new HETATM 0 H32 HSE C 16 3.239 10.491 -5.455 1.00 10.00 H new HETATM 0 H31 HSE C 16 3.380 10.074 -7.152 1.00 10.00 H new HETATM 0 H1 HSE C 16 3.364 7.555 -6.307 1.00 10.00 H new ATOM 470 N ALA C 17 5.414 8.402 -7.614 1.00 10.00 N ATOM 471 CA ALA C 17 6.674 8.222 -8.324 1.00 10.00 C ATOM 472 C ALA C 17 6.530 8.755 -9.747 1.00 10.00 C ATOM 473 O ALA C 17 7.253 9.662 -10.157 1.00 10.00 O ATOM 474 CB ALA C 17 7.041 6.734 -8.361 1.00 10.00 C ATOM 0 HA ALA C 17 7.464 8.769 -7.809 1.00 10.00 H new ATOM 0 HB1 ALA C 17 7.984 6.605 -8.893 1.00 10.00 H new ATOM 0 HB2 ALA C 17 7.145 6.359 -7.343 1.00 10.00 H new ATOM 0 HB3 ALA C 17 6.256 6.178 -8.874 1.00 10.00 H new TER 480 ALA C 17