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= -1.09 (180deg=-1.09) USER MOD Single : B 7 DC O5' : rot 180:sc= 0 USER MOD Single : B 9 DT C7 :methyl 150:sc= -1.92 (180deg=-1.92) 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 -1.622 -6.582 10.573 1.00 10.00 O ATOM 2 C5' DG A 1 -1.100 -5.787 9.527 1.00 10.00 C ATOM 3 C4' DG A 1 -0.388 -6.658 8.483 1.00 10.00 C ATOM 4 O4' DG A 1 -1.337 -7.427 7.769 1.00 10.00 O ATOM 5 C3' DG A 1 0.359 -5.811 7.439 1.00 10.00 C ATOM 6 O3' DG A 1 1.487 -6.462 6.876 1.00 10.00 O ATOM 7 C2' DG A 1 -0.698 -5.660 6.387 1.00 10.00 C ATOM 8 C1' DG A 1 -1.208 -7.084 6.409 1.00 10.00 C ATOM 9 N9 DG A 1 -2.492 -7.221 5.727 1.00 10.00 N ATOM 10 C8 DG A 1 -3.527 -6.359 5.848 1.00 10.00 C ATOM 11 N7 DG A 1 -4.590 -6.686 5.167 1.00 10.00 N ATOM 12 C5 DG A 1 -4.196 -7.851 4.501 1.00 10.00 C ATOM 13 C6 DG A 1 -4.908 -8.678 3.570 1.00 10.00 C ATOM 14 O6 DG A 1 -6.074 -8.576 3.197 1.00 10.00 O ATOM 15 N1 DG A 1 -4.119 -9.707 3.057 1.00 10.00 N ATOM 16 C2 DG A 1 -2.814 -9.954 3.440 1.00 10.00 C ATOM 17 N2 DG A 1 -2.191 -10.968 2.840 1.00 10.00 N ATOM 18 N3 DG A 1 -2.159 -9.219 4.355 1.00 10.00 N ATOM 19 C4 DG A 1 -2.898 -8.177 4.834 1.00 10.00 C ATOM 0 H5' DG A 1 -0.402 -5.056 9.934 1.00 10.00 H new ATOM 0 H5'' DG A 1 -1.906 -5.228 9.052 1.00 10.00 H new ATOM 0 H4' DG A 1 0.318 -7.283 9.030 1.00 10.00 H new ATOM 0 H3' DG A 1 0.760 -4.891 7.864 1.00 10.00 H new ATOM 0 H2' DG A 1 -1.462 -4.929 6.651 1.00 10.00 H new ATOM 0 H2'' DG A 1 -0.296 -5.365 5.417 1.00 10.00 H new ATOM 0 HO5' DG A 1 -2.070 -6.007 11.228 1.00 10.00 H new ATOM 0 H1' DG A 1 -0.517 -7.742 5.882 1.00 10.00 H new ATOM 0 H8 DG A 1 -3.477 -5.470 6.460 1.00 10.00 H new ATOM 0 H1 DG A 1 -4.532 -10.318 2.352 1.00 10.00 H new ATOM 0 H21 DG A 1 -1.227 -11.192 3.087 1.00 10.00 H new ATOM 0 H22 DG A 1 -2.678 -11.520 2.134 1.00 10.00 H new ATOM 32 P DC A 2 2.861 -6.670 7.679 1.00 10.00 P ATOM 33 OP1 DC A 2 2.755 -7.898 8.500 1.00 10.00 O ATOM 34 OP2 DC A 2 3.242 -5.387 8.315 1.00 10.00 O ATOM 35 O5' DC A 2 3.850 -6.935 6.439 1.00 10.00 O ATOM 36 C5' DC A 2 3.981 -8.208 5.822 1.00 10.00 C ATOM 37 C4' DC A 2 3.939 -8.162 4.283 1.00 10.00 C ATOM 38 O4' DC A 2 2.616 -8.427 3.824 1.00 10.00 O ATOM 39 C3' DC A 2 4.417 -6.868 3.610 1.00 10.00 C ATOM 40 O3' DC A 2 5.667 -6.892 2.907 1.00 10.00 O ATOM 41 C2' DC A 2 3.230 -6.487 2.763 1.00 10.00 C ATOM 42 C1' DC A 2 2.405 -7.759 2.594 1.00 10.00 C ATOM 43 N1 DC A 2 0.956 -7.500 2.367 1.00 10.00 N ATOM 44 C2 DC A 2 0.217 -8.180 1.378 1.00 10.00 C ATOM 45 O2 DC A 2 0.724 -9.026 0.647 1.00 10.00 O ATOM 46 N3 DC A 2 -1.107 -7.870 1.213 1.00 10.00 N ATOM 47 C4 DC A 2 -1.684 -6.901 1.934 1.00 10.00 C ATOM 48 N4 DC A 2 -2.970 -6.584 1.806 1.00 10.00 N ATOM 49 C5 DC A 2 -0.921 -6.156 2.868 1.00 10.00 C ATOM 50 C6 DC A 2 0.360 -6.503 3.082 1.00 10.00 C ATOM 0 H5' DC A 2 3.182 -8.858 6.178 1.00 10.00 H new ATOM 0 H5'' DC A 2 4.922 -8.659 6.137 1.00 10.00 H new ATOM 0 H4' DC A 2 4.658 -8.927 3.992 1.00 10.00 H new ATOM 0 H3' DC A 2 4.695 -6.127 4.359 1.00 10.00 H new ATOM 0 H2' DC A 2 2.644 -5.703 3.243 1.00 10.00 H new ATOM 0 H2'' DC A 2 3.550 -6.099 1.796 1.00 10.00 H new ATOM 0 H1' DC A 2 2.706 -8.329 1.715 1.00 10.00 H new ATOM 0 H41 DC A 2 -3.371 -5.838 2.375 1.00 10.00 H new ATOM 0 H42 DC A 2 -3.555 -7.087 1.139 1.00 10.00 H new ATOM 0 H5 DC A 2 -1.361 -5.324 3.398 1.00 10.00 H new ATOM 0 H6 DC A 2 0.930 -5.981 3.837 1.00 10.00 H new ATOM 62 P DT A 3 6.110 -7.900 1.706 1.00 10.00 P ATOM 63 OP1 DT A 3 5.896 -9.303 2.126 1.00 10.00 O ATOM 64 OP2 DT A 3 7.465 -7.490 1.276 1.00 10.00 O ATOM 65 O5' DT A 3 5.107 -7.561 0.493 1.00 10.00 O ATOM 66 C5' DT A 3 4.885 -8.493 -0.546 1.00 10.00 C ATOM 67 C4' DT A 3 4.102 -7.868 -1.703 1.00 10.00 C ATOM 68 O4' DT A 3 2.810 -7.505 -1.269 1.00 10.00 O ATOM 69 C3' DT A 3 4.740 -6.600 -2.292 1.00 10.00 C ATOM 70 O3' DT A 3 5.146 -6.894 -3.621 1.00 10.00 O ATOM 71 C2' DT A 3 3.711 -5.508 -2.131 1.00 10.00 C ATOM 72 C1' DT A 3 2.451 -6.320 -1.946 1.00 10.00 C ATOM 73 N1 DT A 3 1.378 -5.646 -1.194 1.00 10.00 N ATOM 74 C2 DT A 3 0.065 -5.718 -1.640 1.00 10.00 C ATOM 75 O2 DT A 3 -0.253 -6.301 -2.674 1.00 10.00 O ATOM 76 N3 DT A 3 -0.874 -5.073 -0.847 1.00 10.00 N ATOM 77 C4 DT A 3 -0.624 -4.323 0.298 1.00 10.00 C ATOM 78 O4 DT A 3 -1.570 -3.781 0.874 1.00 10.00 O ATOM 79 C5 DT A 3 0.788 -4.288 0.680 1.00 10.00 C ATOM 80 C7 DT A 3 1.341 -3.514 1.865 1.00 10.00 C ATOM 81 C6 DT A 3 1.695 -4.957 -0.064 1.00 10.00 C ATOM 0 H5' DT A 3 4.337 -9.351 -0.156 1.00 10.00 H new ATOM 0 H5'' DT A 3 5.842 -8.866 -0.912 1.00 10.00 H new ATOM 0 H4' DT A 3 4.090 -8.635 -2.477 1.00 10.00 H new ATOM 0 H3' DT A 3 5.646 -6.255 -1.794 1.00 10.00 H new ATOM 0 H2' DT A 3 3.919 -4.869 -1.273 1.00 10.00 H new ATOM 0 H2'' DT A 3 3.658 -4.859 -3.006 1.00 10.00 H new ATOM 0 H1' DT A 3 2.038 -6.498 -2.939 1.00 10.00 H new ATOM 0 H3 DT A 3 -1.849 -5.158 -1.134 1.00 10.00 H new ATOM 0 H71 DT A 3 2.222 -4.025 2.254 1.00 10.00 H new ATOM 0 H72 DT A 3 1.616 -2.508 1.546 1.00 10.00 H new ATOM 0 H73 DT A 3 0.583 -3.453 2.645 1.00 10.00 H new ATOM 0 H6 DT A 3 2.727 -4.945 0.255 1.00 10.00 H new ATOM 94 P DA A 4 6.201 -5.978 -4.427 1.00 10.00 P ATOM 95 OP1 DA A 4 6.808 -6.797 -5.500 1.00 10.00 O ATOM 96 OP2 DA A 4 7.087 -5.296 -3.456 1.00 10.00 O ATOM 97 O5' DA A 4 5.231 -4.885 -5.090 1.00 10.00 O ATOM 98 C5' DA A 4 4.516 -5.149 -6.286 1.00 10.00 C ATOM 99 C4' DA A 4 3.732 -3.920 -6.759 1.00 10.00 C ATOM 100 O4' DA A 4 2.485 -3.803 -6.104 1.00 10.00 O ATOM 101 C3' DA A 4 4.518 -2.606 -6.631 1.00 10.00 C ATOM 102 O3' DA A 4 4.752 -2.101 -7.936 1.00 10.00 O ATOM 103 C2' DA A 4 3.603 -1.804 -5.723 1.00 10.00 C ATOM 104 C1' DA A 4 2.221 -2.443 -5.854 1.00 10.00 C ATOM 105 N9 DA A 4 1.407 -2.440 -4.636 1.00 10.00 N ATOM 106 C8 DA A 4 1.888 -2.542 -3.377 1.00 10.00 C ATOM 107 N7 DA A 4 0.991 -2.494 -2.433 1.00 10.00 N ATOM 108 C5 DA A 4 -0.203 -2.379 -3.150 1.00 10.00 C ATOM 109 C6 DA A 4 -1.559 -2.234 -2.770 1.00 10.00 C ATOM 110 N6 DA A 4 -1.971 -2.143 -1.509 1.00 10.00 N ATOM 111 N1 DA A 4 -2.498 -2.120 -3.721 1.00 10.00 N ATOM 112 C2 DA A 4 -2.124 -2.139 -4.993 1.00 10.00 C ATOM 113 N3 DA A 4 -0.894 -2.256 -5.495 1.00 10.00 N ATOM 114 C4 DA A 4 0.039 -2.373 -4.505 1.00 10.00 C ATOM 0 H5' DA A 4 3.829 -5.979 -6.124 1.00 10.00 H new ATOM 0 H5'' DA A 4 5.212 -5.459 -7.065 1.00 10.00 H new ATOM 0 H4' DA A 4 3.557 -4.089 -7.822 1.00 10.00 H new ATOM 0 H3' DA A 4 5.520 -2.637 -6.203 1.00 10.00 H new ATOM 0 H2' DA A 4 3.952 -1.835 -4.691 1.00 10.00 H new ATOM 0 H2'' DA A 4 3.579 -0.756 -6.020 1.00 10.00 H new ATOM 0 H1' DA A 4 1.672 -1.884 -6.612 1.00 10.00 H new ATOM 0 H8 DA A 4 2.942 -2.655 -3.168 1.00 10.00 H new ATOM 0 H61 DA A 4 -2.965 -2.040 -1.303 1.00 10.00 H new ATOM 0 H62 DA A 4 -1.293 -2.176 -0.747 1.00 10.00 H new ATOM 0 H2 DA A 4 -2.920 -2.048 -5.717 1.00 10.00 H new ATOM 126 P DC A 5 5.140 -0.572 -8.285 1.00 10.00 P ATOM 127 OP1 DC A 5 5.745 -0.526 -9.637 1.00 10.00 O ATOM 128 OP2 DC A 5 5.847 0.038 -7.137 1.00 10.00 O ATOM 129 O5' DC A 5 3.650 0.030 -8.362 1.00 10.00 O ATOM 130 C5' DC A 5 2.691 -0.546 -9.231 1.00 10.00 C ATOM 131 C4' DC A 5 1.316 0.095 -9.076 1.00 10.00 C ATOM 132 O4' DC A 5 0.684 -0.253 -7.855 1.00 10.00 O ATOM 133 C3' DC A 5 1.367 1.604 -9.179 1.00 10.00 C ATOM 134 O3' DC A 5 0.545 1.988 -10.283 1.00 10.00 O ATOM 135 C2' DC A 5 0.922 2.056 -7.818 1.00 10.00 C ATOM 136 C1' DC A 5 0.080 0.915 -7.334 1.00 10.00 C ATOM 137 N1 DC A 5 -0.010 0.939 -5.870 1.00 10.00 N ATOM 138 C2 DC A 5 -1.245 1.154 -5.251 1.00 10.00 C ATOM 139 O2 DC A 5 -2.266 1.374 -5.899 1.00 10.00 O ATOM 140 N3 DC A 5 -1.304 1.112 -3.895 1.00 10.00 N ATOM 141 C4 DC A 5 -0.207 0.879 -3.173 1.00 10.00 C ATOM 142 N4 DC A 5 -0.372 0.791 -1.857 1.00 10.00 N ATOM 143 C5 DC A 5 1.086 0.696 -3.796 1.00 10.00 C ATOM 144 C6 DC A 5 1.133 0.771 -5.147 1.00 10.00 C ATOM 0 H5' DC A 5 2.617 -1.615 -9.030 1.00 10.00 H new ATOM 0 H5'' DC A 5 3.026 -0.438 -10.262 1.00 10.00 H new ATOM 0 H4' DC A 5 0.729 -0.302 -9.904 1.00 10.00 H new ATOM 0 H3' DC A 5 2.333 2.060 -9.394 1.00 10.00 H new ATOM 0 H2' DC A 5 1.770 2.239 -7.158 1.00 10.00 H new ATOM 0 H2'' DC A 5 0.352 2.984 -7.869 1.00 10.00 H new ATOM 0 H1' DC A 5 -0.954 0.968 -7.676 1.00 10.00 H new ATOM 0 H41 DC A 5 0.431 0.614 -1.253 1.00 10.00 H new ATOM 0 H42 DC A 5 -1.301 0.901 -1.451 1.00 10.00 H new ATOM 0 H5 DC A 5 1.973 0.508 -3.210 1.00 10.00 H new ATOM 0 H6 DC A 5 2.083 0.697 -5.655 1.00 10.00 H new HETATM 156 P1 PGN A 6 0.086 9.124 -9.127 1.00 10.00 P HETATM 157 O4P PGN A 6 -0.434 10.442 -8.696 1.00 10.00 O HETATM 158 O5P PGN A 6 0.389 8.916 -10.559 1.00 10.00 O HETATM 159 P PGN A 6 0.128 3.509 -10.642 1.00 10.00 P HETATM 160 OP1 PGN A 6 -0.289 3.525 -12.062 1.00 10.00 O HETATM 161 OP2 PGN A 6 1.211 4.410 -10.190 1.00 10.00 O HETATM 162 O5' PGN A 6 -1.191 3.710 -9.712 1.00 10.00 O HETATM 163 C5' PGN A 6 -2.161 4.731 -9.921 1.00 10.00 C HETATM 164 C4' PGN A 6 -2.083 5.827 -8.843 1.00 10.00 C HETATM 165 O4' PGN A 6 -2.263 5.271 -7.549 1.00 10.00 O HETATM 166 C3' PGN A 6 -0.773 6.619 -8.888 1.00 10.00 C HETATM 167 O3' PGN A 6 -0.997 8.006 -8.690 1.00 10.00 O HETATM 168 C2' PGN A 6 -0.091 6.040 -7.657 1.00 10.00 C HETATM 169 C1' PGN A 6 -1.267 5.833 -6.733 1.00 10.00 C HETATM 170 N9 PGN A 6 -0.961 5.050 -5.517 1.00 10.00 N HETATM 171 C8 PGN A 6 0.265 4.592 -5.155 1.00 10.00 C HETATM 172 N7 PGN A 6 0.376 4.200 -3.921 1.00 10.00 N HETATM 173 C5 PGN A 6 -0.905 4.394 -3.416 1.00 10.00 C HETATM 174 C6 PGN A 6 -1.412 4.167 -2.098 1.00 10.00 C HETATM 175 O6 PGN A 6 -0.809 3.767 -1.104 1.00 10.00 O HETATM 176 N1 PGN A 6 -2.768 4.461 -1.998 1.00 10.00 N HETATM 177 C2 PGN A 6 -3.550 4.916 -3.038 1.00 10.00 C HETATM 178 N2 PGN A 6 -4.836 5.105 -2.743 1.00 10.00 N HETATM 179 N3 PGN A 6 -3.076 5.165 -4.273 1.00 10.00 N HETATM 180 C4 PGN A 6 -1.746 4.880 -4.400 1.00 10.00 C HETATM 0 HN22 PGN A 6 -5.480 5.441 -3.460 1.00 10.00 H new HETATM 0 HN21 PGN A 6 -5.176 4.914 -1.801 1.00 10.00 H new HETATM 0 H5'' PGN A 6 -2.012 5.178 -10.904 1.00 10.00 H new HETATM 0 H2'' PGN A 6 0.428 5.107 -7.876 1.00 10.00 H new HETATM 0 HN1 PGN A 6 -3.215 4.331 -1.091 1.00 10.00 H new HETATM 0 H8 PGN A 6 1.101 4.556 -5.853 1.00 10.00 H new HETATM 0 H5' PGN A 6 -3.158 4.290 -9.919 1.00 10.00 H new HETATM 0 H4' PGN A 6 -2.891 6.526 -9.059 1.00 10.00 H new HETATM 0 H3' PGN A 6 -0.229 6.542 -9.829 1.00 10.00 H new HETATM 0 H2' PGN A 6 0.646 6.724 -7.236 1.00 10.00 H new HETATM 0 H1' PGN A 6 -1.596 6.775 -6.293 1.00 10.00 H new TER 192 PGN A 6 ATOM 193 O5' DC B 7 -6.097 6.538 6.360 1.00 10.00 O ATOM 194 C5' DC B 7 -6.884 5.451 5.923 1.00 10.00 C ATOM 195 C4' DC B 7 -7.634 5.820 4.636 1.00 10.00 C ATOM 196 O4' DC B 7 -6.739 6.062 3.551 1.00 10.00 O ATOM 197 C3' DC B 7 -8.573 4.700 4.178 1.00 10.00 C ATOM 198 O3' DC B 7 -9.713 5.332 3.619 1.00 10.00 O ATOM 199 C2' DC B 7 -7.696 3.936 3.220 1.00 10.00 C ATOM 200 C1' DC B 7 -6.779 4.984 2.626 1.00 10.00 C ATOM 201 N1 DC B 7 -5.412 4.477 2.363 1.00 10.00 N ATOM 202 C2 DC B 7 -4.814 4.671 1.107 1.00 10.00 C ATOM 203 O2 DC B 7 -5.388 5.245 0.181 1.00 10.00 O ATOM 204 N3 DC B 7 -3.549 4.200 0.913 1.00 10.00 N ATOM 205 C4 DC B 7 -2.924 3.478 1.856 1.00 10.00 C ATOM 206 N4 DC B 7 -1.684 3.052 1.630 1.00 10.00 N ATOM 207 C5 DC B 7 -3.572 3.188 3.102 1.00 10.00 C ATOM 208 C6 DC B 7 -4.773 3.742 3.326 1.00 10.00 C ATOM 0 H5' DC B 7 -7.596 5.173 6.700 1.00 10.00 H new ATOM 0 H5'' DC B 7 -6.250 4.582 5.746 1.00 10.00 H new ATOM 0 H4' DC B 7 -8.198 6.719 4.883 1.00 10.00 H new ATOM 0 H3' DC B 7 -8.973 4.015 4.925 1.00 10.00 H new ATOM 0 H2' DC B 7 -7.130 3.159 3.734 1.00 10.00 H new ATOM 0 H2'' DC B 7 -8.287 3.443 2.448 1.00 10.00 H new ATOM 0 HO5' DC B 7 -5.625 6.290 7.182 1.00 10.00 H new ATOM 0 H1' DC B 7 -7.166 5.293 1.655 1.00 10.00 H new ATOM 0 H41 DC B 7 -1.197 2.502 2.338 1.00 10.00 H new ATOM 0 H42 DC B 7 -1.221 3.275 0.749 1.00 10.00 H new ATOM 0 H5 DC B 7 -3.109 2.545 3.836 1.00 10.00 H new ATOM 0 H6 DC B 7 -5.247 3.605 4.287 1.00 10.00 H new ATOM 221 P DG B 8 -11.084 4.552 3.277 1.00 10.00 P ATOM 222 OP1 DG B 8 -12.150 5.568 3.103 1.00 10.00 O ATOM 223 OP2 DG B 8 -11.266 3.462 4.265 1.00 10.00 O ATOM 224 O5' DG B 8 -10.751 3.902 1.852 1.00 10.00 O ATOM 225 C5' DG B 8 -10.719 4.661 0.659 1.00 10.00 C ATOM 226 C4' DG B 8 -10.229 3.800 -0.509 1.00 10.00 C ATOM 227 O4' DG B 8 -8.818 3.610 -0.409 1.00 10.00 O ATOM 228 C3' DG B 8 -10.879 2.406 -0.491 1.00 10.00 C ATOM 229 O3' DG B 8 -11.185 1.940 -1.773 1.00 10.00 O ATOM 230 C2' DG B 8 -9.738 1.538 0.007 1.00 10.00 C ATOM 231 C1' DG B 8 -8.546 2.243 -0.648 1.00 10.00 C ATOM 232 N9 DG B 8 -7.197 1.850 -0.165 1.00 10.00 N ATOM 233 C8 DG B 8 -6.817 1.402 1.071 1.00 10.00 C ATOM 234 N7 DG B 8 -5.555 1.116 1.194 1.00 10.00 N ATOM 235 C5 DG B 8 -5.041 1.333 -0.081 1.00 10.00 C ATOM 236 C6 DG B 8 -3.721 1.103 -0.602 1.00 10.00 C ATOM 237 O6 DG B 8 -2.725 0.705 -0.001 1.00 10.00 O ATOM 238 N1 DG B 8 -3.627 1.349 -1.973 1.00 10.00 N ATOM 239 C2 DG B 8 -4.703 1.745 -2.753 1.00 10.00 C ATOM 240 N2 DG B 8 -4.491 1.884 -4.057 1.00 10.00 N ATOM 241 N3 DG B 8 -5.936 1.980 -2.264 1.00 10.00 N ATOM 242 C4 DG B 8 -6.048 1.755 -0.923 1.00 10.00 C ATOM 0 H5' DG B 8 -10.062 5.521 0.785 1.00 10.00 H new ATOM 0 H5'' DG B 8 -11.714 5.049 0.441 1.00 10.00 H new ATOM 0 H4' DG B 8 -10.497 4.320 -1.429 1.00 10.00 H new ATOM 0 H3' DG B 8 -11.802 2.405 0.089 1.00 10.00 H new ATOM 0 H2' DG B 8 -9.668 1.529 1.095 1.00 10.00 H new ATOM 0 H2'' DG B 8 -9.835 0.501 -0.315 1.00 10.00 H new ATOM 0 H1' DG B 8 -8.475 1.967 -1.700 1.00 10.00 H new ATOM 0 H8 DG B 8 -7.516 1.294 1.887 1.00 10.00 H new ATOM 0 H1 DG B 8 -2.720 1.231 -2.424 1.00 10.00 H new ATOM 0 H21 DG B 8 -5.253 2.173 -4.670 1.00 10.00 H new ATOM 0 H22 DG B 8 -3.566 1.701 -4.446 1.00 10.00 H new ATOM 254 P DT B 9 -12.551 2.271 -2.518 1.00 10.00 P ATOM 255 OP1 DT B 9 -12.593 3.706 -2.877 1.00 10.00 O ATOM 256 OP2 DT B 9 -13.668 1.646 -1.767 1.00 10.00 O ATOM 257 O5' DT B 9 -12.220 1.395 -3.825 1.00 10.00 O ATOM 258 C5' DT B 9 -11.042 1.591 -4.576 1.00 10.00 C ATOM 259 C4' DT B 9 -10.123 0.375 -4.654 1.00 10.00 C ATOM 260 O4' DT B 9 -8.991 0.307 -3.837 1.00 10.00 O ATOM 261 C3' DT B 9 -10.795 -0.991 -4.804 1.00 10.00 C ATOM 262 O3' DT B 9 -10.989 -1.283 -6.179 1.00 10.00 O ATOM 263 C2' DT B 9 -9.702 -1.777 -4.135 1.00 10.00 C ATOM 264 C1' DT B 9 -8.440 -0.932 -4.230 1.00 10.00 C ATOM 265 N1 DT B 9 -7.405 -1.270 -3.272 1.00 10.00 N ATOM 266 C2 DT B 9 -6.085 -1.489 -3.651 1.00 10.00 C ATOM 267 O2 DT B 9 -5.712 -1.500 -4.823 1.00 10.00 O ATOM 268 N3 DT B 9 -5.191 -1.694 -2.601 1.00 10.00 N ATOM 269 C4 DT B 9 -5.526 -1.707 -1.240 1.00 10.00 C ATOM 270 O4 DT B 9 -4.652 -1.824 -0.387 1.00 10.00 O ATOM 271 C5 DT B 9 -6.947 -1.526 -0.979 1.00 10.00 C ATOM 272 C7 DT B 9 -7.593 -1.586 0.369 1.00 10.00 C ATOM 273 C6 DT B 9 -7.795 -1.274 -1.982 1.00 10.00 C ATOM 0 H5' DT B 9 -10.486 2.422 -4.143 1.00 10.00 H new ATOM 0 H5'' DT B 9 -11.318 1.886 -5.588 1.00 10.00 H new ATOM 0 H4' DT B 9 -9.704 0.637 -5.626 1.00 10.00 H new ATOM 0 H3' DT B 9 -11.791 -1.150 -4.392 1.00 10.00 H new ATOM 0 H2' DT B 9 -9.953 -1.983 -3.095 1.00 10.00 H new ATOM 0 H2'' DT B 9 -9.561 -2.740 -4.625 1.00 10.00 H new ATOM 0 H1' DT B 9 -7.950 -1.018 -5.200 1.00 10.00 H new ATOM 0 H3 DT B 9 -4.212 -1.847 -2.843 1.00 10.00 H new ATOM 0 H71 DT B 9 -8.467 -0.935 0.383 1.00 10.00 H new ATOM 0 H72 DT B 9 -7.900 -2.610 0.580 1.00 10.00 H new ATOM 0 H73 DT B 9 -6.883 -1.257 1.128 1.00 10.00 H new ATOM 0 H6 DT B 9 -8.829 -1.066 -1.750 1.00 10.00 H new ATOM 286 P DA B 10 -11.769 -2.617 -6.689 1.00 10.00 P ATOM 287 OP1 DA B 10 -12.234 -2.382 -8.073 1.00 10.00 O ATOM 288 OP2 DA B 10 -12.746 -3.044 -5.662 1.00 10.00 O ATOM 289 O5' DA B 10 -10.566 -3.657 -6.715 1.00 10.00 O ATOM 290 C5' DA B 10 -9.500 -3.517 -7.628 1.00 10.00 C ATOM 291 C4' DA B 10 -8.406 -4.559 -7.381 1.00 10.00 C ATOM 292 O4' DA B 10 -7.608 -4.261 -6.267 1.00 10.00 O ATOM 293 C3' DA B 10 -8.935 -5.998 -7.225 1.00 10.00 C ATOM 294 O3' DA B 10 -8.562 -6.764 -8.361 1.00 10.00 O ATOM 295 C2' DA B 10 -8.260 -6.413 -5.932 1.00 10.00 C ATOM 296 C1' DA B 10 -7.070 -5.488 -5.818 1.00 10.00 C ATOM 297 N9 DA B 10 -6.658 -5.304 -4.423 1.00 10.00 N ATOM 298 C8 DA B 10 -7.492 -4.866 -3.458 1.00 10.00 C ATOM 299 N7 DA B 10 -6.928 -4.634 -2.305 1.00 10.00 N ATOM 300 C5 DA B 10 -5.598 -5.003 -2.531 1.00 10.00 C ATOM 301 C6 DA B 10 -4.427 -5.032 -1.732 1.00 10.00 C ATOM 302 N6 DA B 10 -4.302 -4.641 -0.463 1.00 10.00 N ATOM 303 N1 DA B 10 -3.322 -5.573 -2.244 1.00 10.00 N ATOM 304 C2 DA B 10 -3.328 -6.044 -3.477 1.00 10.00 C ATOM 305 N3 DA B 10 -4.314 -6.010 -4.372 1.00 10.00 N ATOM 306 C4 DA B 10 -5.438 -5.462 -3.824 1.00 10.00 C ATOM 0 H5' DA B 10 -9.076 -2.516 -7.543 1.00 10.00 H new ATOM 0 H5'' DA B 10 -9.876 -3.618 -8.646 1.00 10.00 H new ATOM 0 H4' DA B 10 -7.803 -4.509 -8.287 1.00 10.00 H new ATOM 0 H3' DA B 10 -10.017 -6.122 -7.175 1.00 10.00 H new ATOM 0 H2' DA B 10 -8.931 -6.304 -5.080 1.00 10.00 H new ATOM 0 H2'' DA B 10 -7.950 -7.458 -5.962 1.00 10.00 H new ATOM 0 H1' DA B 10 -6.203 -5.861 -6.364 1.00 10.00 H new ATOM 0 H8 DA B 10 -8.548 -4.718 -3.627 1.00 10.00 H new ATOM 0 H61 DA B 10 -3.399 -4.712 0.006 1.00 10.00 H new ATOM 0 H62 DA B 10 -5.109 -4.271 0.038 1.00 10.00 H new ATOM 0 H2 DA B 10 -2.414 -6.519 -3.803 1.00 10.00 H new ATOM 318 P DG B 11 -9.022 -8.293 -8.599 1.00 10.00 P ATOM 319 OP1 DG B 11 -8.963 -8.573 -10.052 1.00 10.00 O ATOM 320 OP2 DG B 11 -10.268 -8.574 -7.853 1.00 10.00 O ATOM 321 O5' DG B 11 -7.827 -9.106 -7.883 1.00 10.00 O ATOM 322 C5' DG B 11 -6.507 -8.979 -8.369 1.00 10.00 C ATOM 323 C4' DG B 11 -5.501 -9.632 -7.427 1.00 10.00 C ATOM 324 O4' DG B 11 -5.349 -8.947 -6.212 1.00 10.00 O ATOM 325 C3' DG B 11 -5.784 -11.095 -7.097 1.00 10.00 C ATOM 326 O3' DG B 11 -4.601 -11.824 -7.402 1.00 10.00 O ATOM 327 C2' DG B 11 -6.173 -11.011 -5.640 1.00 10.00 C ATOM 328 C1' DG B 11 -5.168 -9.956 -5.250 1.00 10.00 C ATOM 329 N9 DG B 11 -5.422 -9.348 -3.954 1.00 10.00 N ATOM 330 C8 DG B 11 -6.594 -8.768 -3.612 1.00 10.00 C ATOM 331 N7 DG B 11 -6.600 -8.235 -2.421 1.00 10.00 N ATOM 332 C5 DG B 11 -5.288 -8.434 -1.974 1.00 10.00 C ATOM 333 C6 DG B 11 -4.642 -8.018 -0.768 1.00 10.00 C ATOM 334 O6 DG B 11 -5.158 -7.492 0.212 1.00 10.00 O ATOM 335 N1 DG B 11 -3.256 -8.215 -0.798 1.00 10.00 N ATOM 336 C2 DG B 11 -2.606 -8.964 -1.765 1.00 10.00 C ATOM 337 N2 DG B 11 -1.299 -9.197 -1.595 1.00 10.00 N ATOM 338 N3 DG B 11 -3.221 -9.426 -2.870 1.00 10.00 N ATOM 339 C4 DG B 11 -4.546 -9.095 -2.930 1.00 10.00 C ATOM 0 H5' DG B 11 -6.262 -7.924 -8.490 1.00 10.00 H new ATOM 0 H5'' DG B 11 -6.435 -9.438 -9.355 1.00 10.00 H new ATOM 0 H4' DG B 11 -4.580 -9.579 -8.008 1.00 10.00 H new ATOM 0 H3' DG B 11 -6.568 -11.613 -7.649 1.00 10.00 H new ATOM 0 H2' DG B 11 -7.206 -10.699 -5.487 1.00 10.00 H new ATOM 0 H2'' DG B 11 -6.041 -11.951 -5.104 1.00 10.00 H new ATOM 0 H1' DG B 11 -4.175 -10.403 -5.197 1.00 10.00 H new ATOM 0 H8 DG B 11 -7.452 -8.747 -4.268 1.00 10.00 H new ATOM 0 H1 DG B 11 -2.693 -7.782 -0.066 1.00 10.00 H new ATOM 0 H21 DG B 11 -0.785 -9.744 -2.285 1.00 10.00 H new ATOM 0 H22 DG B 11 -0.817 -8.827 -0.775 1.00 10.00 H new ATOM 351 P DC B 12 -4.537 -13.424 -7.619 1.00 10.00 P ATOM 352 OP1 DC B 12 -3.506 -13.694 -8.646 1.00 10.00 O ATOM 353 OP2 DC B 12 -5.910 -13.938 -7.827 1.00 10.00 O ATOM 354 O5' DC B 12 -3.955 -13.956 -6.210 1.00 10.00 O ATOM 355 C5' DC B 12 -4.747 -14.660 -5.279 1.00 10.00 C ATOM 356 C4' DC B 12 -4.032 -14.699 -3.928 1.00 10.00 C ATOM 357 O4' DC B 12 -3.942 -13.393 -3.393 1.00 10.00 O ATOM 358 C3' DC B 12 -4.862 -15.496 -2.921 1.00 10.00 C ATOM 359 O3' DC B 12 -4.506 -16.859 -2.881 1.00 10.00 O ATOM 360 C2' DC B 12 -4.603 -14.806 -1.593 1.00 10.00 C ATOM 361 C1' DC B 12 -3.922 -13.489 -1.980 1.00 10.00 C ATOM 362 N1 DC B 12 -4.647 -12.393 -1.311 1.00 10.00 N ATOM 363 C2 DC B 12 -4.345 -12.072 0.018 1.00 10.00 C ATOM 364 O2 DC B 12 -3.330 -12.490 0.573 1.00 10.00 O ATOM 365 N3 DC B 12 -5.223 -11.293 0.715 1.00 10.00 N ATOM 366 C4 DC B 12 -6.355 -10.860 0.145 1.00 10.00 C ATOM 367 N4 DC B 12 -7.171 -10.077 0.840 1.00 10.00 N ATOM 368 C5 DC B 12 -6.689 -11.207 -1.204 1.00 10.00 C ATOM 369 C6 DC B 12 -5.792 -11.943 -1.892 1.00 10.00 C ATOM 0 H5' DC B 12 -4.931 -15.674 -5.635 1.00 10.00 H new ATOM 0 H5'' DC B 12 -5.719 -14.178 -5.174 1.00 10.00 H new ATOM 0 H4' DC B 12 -3.049 -15.143 -4.087 1.00 10.00 H new ATOM 0 H3' DC B 12 -5.919 -15.505 -3.188 1.00 10.00 H new ATOM 0 H2' DC B 12 -5.531 -14.630 -1.048 1.00 10.00 H new ATOM 0 H2'' DC B 12 -3.965 -15.410 -0.948 1.00 10.00 H new ATOM 0 HO3' DC B 12 -5.063 -17.323 -2.222 1.00 10.00 H new ATOM 0 H1' DC B 12 -2.881 -13.436 -1.661 1.00 10.00 H new ATOM 0 H41 DC B 12 -8.036 -9.740 0.418 1.00 10.00 H new ATOM 0 H42 DC B 12 -6.933 -9.812 1.796 1.00 10.00 H new ATOM 0 H5 DC B 12 -7.620 -10.892 -1.652 1.00 10.00 H new ATOM 0 H6 DC B 12 -5.987 -12.180 -2.927 1.00 10.00 H new TER 382 DC B 12 HETATM 383 C ACE C 12 0.456 12.657 -3.235 1.00 10.00 C HETATM 384 O ACE C 12 1.369 12.873 -2.435 1.00 10.00 O HETATM 385 CH3 ACE C 12 0.738 12.596 -4.738 1.00 10.00 C HETATM 0 H1 ACE C 12 0.459 11.614 -5.121 1.00 10.00 H new HETATM 0 H2 ACE C 12 0.157 13.364 -5.249 1.00 10.00 H new HETATM 0 H3 ACE C 12 1.800 12.766 -4.916 1.00 10.00 H new ATOM 389 N LYS C 13 -0.821 12.435 -2.874 1.00 10.00 N ATOM 390 CA LYS C 13 -1.358 12.144 -1.533 1.00 10.00 C ATOM 391 C LYS C 13 -0.625 10.992 -0.810 1.00 10.00 C ATOM 392 O LYS C 13 -0.639 10.895 0.416 1.00 10.00 O ATOM 393 CB LYS C 13 -2.885 11.948 -1.646 1.00 10.00 C ATOM 394 CG LYS C 13 -3.578 11.848 -0.274 1.00 10.00 C ATOM 395 CD LYS C 13 -5.091 12.080 -0.368 1.00 10.00 C ATOM 396 CE LYS C 13 -5.793 10.995 -1.184 1.00 10.00 C ATOM 397 NZ LYS C 13 -7.242 11.250 -1.252 1.00 10.00 N ATOM 0 H LYS C 13 -1.565 12.456 -3.571 1.00 10.00 H new ATOM 0 HA LYS C 13 -1.168 12.997 -0.882 1.00 10.00 H new ATOM 0 HB2 LYS C 13 -3.313 12.781 -2.204 1.00 10.00 H new ATOM 0 HB3 LYS C 13 -3.089 11.043 -2.218 1.00 10.00 H new ATOM 0 HG2 LYS C 13 -3.390 10.864 0.155 1.00 10.00 H new ATOM 0 HG3 LYS C 13 -3.142 12.581 0.405 1.00 10.00 H new ATOM 0 HD2 LYS C 13 -5.515 12.109 0.636 1.00 10.00 H new ATOM 0 HD3 LYS C 13 -5.280 13.053 -0.822 1.00 10.00 H new ATOM 0 HE2 LYS C 13 -5.377 10.964 -2.191 1.00 10.00 H new ATOM 0 HE3 LYS C 13 -5.611 10.019 -0.733 1.00 10.00 H new ATOM 0 HZ1 LYS C 13 -7.700 10.502 -1.810 1.00 10.00 H new ATOM 0 HZ2 LYS C 13 -7.639 11.257 -0.291 1.00 10.00 H new ATOM 0 HZ3 LYS C 13 -7.411 12.172 -1.703 1.00 10.00 H new ATOM 411 N TRP C 14 0.005 10.125 -1.604 1.00 10.00 N ATOM 412 CA TRP C 14 0.641 8.851 -1.313 1.00 10.00 C ATOM 413 C TRP C 14 1.800 8.656 -2.328 1.00 10.00 C ATOM 414 O TRP C 14 1.996 9.464 -3.238 1.00 10.00 O ATOM 415 CB TRP C 14 -0.415 7.712 -1.307 1.00 10.00 C ATOM 416 CG TRP C 14 -1.788 7.969 -1.897 1.00 10.00 C ATOM 417 CD1 TRP C 14 -2.979 7.669 -1.329 1.00 10.00 C ATOM 418 CD2 TRP C 14 -2.134 8.535 -3.196 1.00 10.00 C ATOM 419 NE1 TRP C 14 -4.008 7.992 -2.196 1.00 10.00 N ATOM 420 CE2 TRP C 14 -3.543 8.540 -3.367 1.00 10.00 C ATOM 421 CE3 TRP C 14 -1.374 9.058 -4.245 1.00 10.00 C ATOM 422 CZ2 TRP C 14 -4.162 9.043 -4.524 1.00 10.00 C ATOM 423 CZ3 TRP C 14 -1.957 9.498 -5.445 1.00 10.00 C ATOM 424 CH2 TRP C 14 -3.361 9.538 -5.569 1.00 10.00 C ATOM 0 H TRP C 14 0.088 10.335 -2.599 1.00 10.00 H new ATOM 0 HA TRP C 14 1.077 8.830 -0.314 1.00 10.00 H new ATOM 0 HB2 TRP C 14 0.016 6.863 -1.838 1.00 10.00 H new ATOM 0 HB3 TRP C 14 -0.556 7.402 -0.272 1.00 10.00 H new ATOM 0 HD1 TRP C 14 -3.107 7.241 -0.346 1.00 10.00 H new ATOM 0 HE1 TRP C 14 -4.996 7.841 -1.990 1.00 10.00 H new ATOM 0 HE3 TRP C 14 -0.302 9.126 -4.130 1.00 10.00 H new ATOM 0 HZ2 TRP C 14 -5.239 9.049 -4.610 1.00 10.00 H new ATOM 0 HZ3 TRP C 14 -1.332 9.805 -6.270 1.00 10.00 H new ATOM 0 HH2 TRP C 14 -3.818 9.945 -6.459 1.00 10.00 H new ATOM 435 N LYS C 15 2.597 7.601 -2.120 1.00 10.00 N ATOM 436 CA LYS C 15 3.753 7.097 -2.876 1.00 10.00 C ATOM 437 C LYS C 15 3.578 6.923 -4.409 1.00 10.00 C ATOM 438 O LYS C 15 3.507 5.817 -4.948 1.00 10.00 O ATOM 439 CB LYS C 15 4.322 5.847 -2.177 1.00 10.00 C ATOM 440 CG LYS C 15 3.294 4.722 -1.953 1.00 10.00 C ATOM 441 CD LYS C 15 3.932 3.504 -1.279 1.00 10.00 C ATOM 442 CE LYS C 15 2.863 2.435 -1.035 1.00 10.00 C ATOM 443 NZ LYS C 15 3.443 1.212 -0.451 1.00 10.00 N ATOM 0 H LYS C 15 2.424 7.002 -1.312 1.00 10.00 H new ATOM 0 HA LYS C 15 4.488 7.902 -2.849 1.00 10.00 H new ATOM 0 HB2 LYS C 15 5.147 5.456 -2.773 1.00 10.00 H new ATOM 0 HB3 LYS C 15 4.737 6.141 -1.213 1.00 10.00 H new ATOM 0 HG2 LYS C 15 2.476 5.093 -1.336 1.00 10.00 H new ATOM 0 HG3 LYS C 15 2.863 4.426 -2.909 1.00 10.00 H new ATOM 0 HD2 LYS C 15 4.726 3.102 -1.908 1.00 10.00 H new ATOM 0 HD3 LYS C 15 4.391 3.797 -0.334 1.00 10.00 H new ATOM 0 HE2 LYS C 15 2.098 2.830 -0.367 1.00 10.00 H new ATOM 0 HE3 LYS C 15 2.370 2.191 -1.976 1.00 10.00 H new ATOM 0 HZ1 LYS C 15 2.691 0.510 -0.299 1.00 10.00 H new ATOM 0 HZ2 LYS C 15 4.156 0.822 -1.100 1.00 10.00 H new ATOM 0 HZ3 LYS C 15 3.892 1.441 0.459 1.00 10.00 H new HETATM 457 NA HSE C 16 3.651 8.057 -5.112 1.00 10.00 N HETATM 458 C1 HSE C 16 3.947 8.296 -6.511 1.00 10.00 C HETATM 459 C2 HSE C 16 5.477 8.344 -6.737 1.00 10.00 C HETATM 460 C3 HSE C 16 3.226 9.590 -6.917 1.00 10.00 C HETATM 461 O1 HSE C 16 6.270 8.074 -5.831 1.00 10.00 O HETATM 462 C4 HSE C 16 1.708 9.345 -7.004 1.00 10.00 C HETATM 463 O3 HSE C 16 1.435 8.798 -8.287 1.00 10.00 O HETATM 0 H42 HSE C 16 1.385 8.661 -6.219 1.00 10.00 H new HETATM 0 H41 HSE C 16 1.161 10.277 -6.860 1.00 10.00 H new HETATM 0 H32 HSE C 16 3.434 10.375 -6.190 1.00 10.00 H new HETATM 0 H31 HSE C 16 3.602 9.938 -7.879 1.00 10.00 H new HETATM 0 H1 HSE C 16 3.587 7.486 -7.145 1.00 10.00 H new ATOM 470 N ALA C 17 5.879 8.679 -7.971 1.00 10.00 N ATOM 471 CA ALA C 17 7.233 9.038 -8.395 1.00 10.00 C ATOM 472 C ALA C 17 7.883 10.063 -7.457 1.00 10.00 C ATOM 473 O ALA C 17 7.381 11.173 -7.277 1.00 10.00 O ATOM 474 CB ALA C 17 7.208 9.538 -9.847 1.00 10.00 C ATOM 0 HA ALA C 17 7.852 8.143 -8.342 1.00 10.00 H new ATOM 0 HB1 ALA C 17 8.218 9.804 -10.158 1.00 10.00 H new ATOM 0 HB2 ALA C 17 6.824 8.751 -10.496 1.00 10.00 H new ATOM 0 HB3 ALA C 17 6.564 10.414 -9.919 1.00 10.00 H new TER 480 ALA C 17