USER MOD reduce.3.24.130724 H: found=0, std=0, add=240, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 240 hydrogens (58 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 Single : A 1 DC O5' : rot -28:sc= 0.00423 USER MOD Single : A 4 DT C7 :methyl 150:sc= 0 (180deg=0) USER MOD Single : A 8 DG O3' : rot 180:sc= 0 USER MOD Single : B 1 DC O5' : rot 180:sc= 0 USER MOD Single : B 4 DT C7 :methyl 150:sc= 0 (180deg=0) USER MOD Single : B 8 DG O3' : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 O5' DC A 1 -10.006 -15.325 -5.018 1.00 0.00 O ATOM 2 C5' DC A 1 -10.035 -14.141 -4.250 1.00 0.00 C ATOM 3 C4' DC A 1 -9.596 -14.430 -2.809 1.00 0.00 C ATOM 4 O4' DC A 1 -8.243 -14.865 -2.851 1.00 0.00 O ATOM 5 C3' DC A 1 -9.665 -13.165 -1.941 1.00 0.00 C ATOM 6 O3' DC A 1 -10.397 -13.466 -0.770 1.00 0.00 O ATOM 7 C2' DC A 1 -8.198 -12.882 -1.656 1.00 0.00 C ATOM 8 C1' DC A 1 -7.506 -14.217 -1.831 1.00 0.00 C ATOM 9 N1 DC A 1 -6.117 -13.951 -2.298 1.00 0.00 N ATOM 10 C2 DC A 1 -5.127 -13.751 -1.335 1.00 0.00 C ATOM 11 O2 DC A 1 -5.333 -13.986 -0.145 1.00 0.00 O ATOM 12 N3 DC A 1 -3.912 -13.283 -1.738 1.00 0.00 N ATOM 13 C4 DC A 1 -3.667 -12.988 -3.022 1.00 0.00 C ATOM 14 N4 DC A 1 -2.469 -12.496 -3.352 1.00 0.00 N ATOM 15 C5 DC A 1 -4.674 -13.162 -4.029 1.00 0.00 C ATOM 16 C6 DC A 1 -5.872 -13.641 -3.618 1.00 0.00 C ATOM 0 H5' DC A 1 -11.041 -13.722 -4.254 1.00 0.00 H new ATOM 0 H5'' DC A 1 -9.377 -13.395 -4.695 1.00 0.00 H new ATOM 0 H4' DC A 1 -10.257 -15.182 -2.379 1.00 0.00 H new ATOM 0 H3' DC A 1 -10.161 -12.307 -2.395 1.00 0.00 H new ATOM 0 H2' DC A 1 -7.798 -12.136 -2.343 1.00 0.00 H new ATOM 0 H2'' DC A 1 -8.059 -12.493 -0.647 1.00 0.00 H new ATOM 0 HO5' DC A 1 -9.335 -15.937 -4.650 1.00 0.00 H new ATOM 0 H1' DC A 1 -7.461 -14.814 -0.920 1.00 0.00 H new ATOM 0 H41 DC A 1 -2.263 -12.265 -4.324 1.00 0.00 H new ATOM 0 H42 DC A 1 -1.761 -12.351 -2.632 1.00 0.00 H new ATOM 0 H5 DC A 1 -4.486 -12.922 -5.065 1.00 0.00 H new ATOM 0 H6 DC A 1 -6.658 -13.784 -4.345 1.00 0.00 H new ATOM 29 P DG A 2 -10.798 -12.331 0.304 1.00 0.00 P ATOM 30 OP1 DG A 2 -11.766 -12.923 1.253 1.00 0.00 O ATOM 31 OP2 DG A 2 -11.151 -11.091 -0.423 1.00 0.00 O ATOM 32 O5' DG A 2 -9.414 -12.079 1.088 1.00 0.00 O ATOM 33 C5' DG A 2 -8.697 -13.143 1.690 1.00 0.00 C ATOM 34 C4' DG A 2 -7.811 -12.638 2.843 1.00 0.00 C ATOM 35 O4' DG A 2 -6.522 -12.396 2.300 1.00 0.00 O ATOM 36 C3' DG A 2 -8.300 -11.320 3.458 1.00 0.00 C ATOM 37 O3' DG A 2 -7.978 -11.322 4.841 1.00 0.00 O ATOM 38 C2' DG A 2 -7.468 -10.316 2.664 1.00 0.00 C ATOM 39 C1' DG A 2 -6.134 -11.061 2.568 1.00 0.00 C ATOM 40 N9 DG A 2 -5.248 -10.690 1.426 1.00 0.00 N ATOM 41 C8 DG A 2 -5.578 -10.366 0.126 1.00 0.00 C ATOM 42 N7 DG A 2 -4.558 -10.274 -0.680 1.00 0.00 N ATOM 43 C5 DG A 2 -3.462 -10.537 0.131 1.00 0.00 C ATOM 44 C6 DG A 2 -2.071 -10.584 -0.194 1.00 0.00 C ATOM 45 O6 DG A 2 -1.545 -10.493 -1.300 1.00 0.00 O ATOM 46 N1 DG A 2 -1.267 -10.757 0.929 1.00 0.00 N ATOM 47 C2 DG A 2 -1.751 -10.942 2.210 1.00 0.00 C ATOM 48 N2 DG A 2 -0.847 -11.097 3.183 1.00 0.00 N ATOM 49 N3 DG A 2 -3.062 -10.976 2.504 1.00 0.00 N ATOM 50 C4 DG A 2 -3.868 -10.757 1.427 1.00 0.00 C ATOM 0 H5' DG A 2 -8.077 -13.636 0.941 1.00 0.00 H new ATOM 0 H5'' DG A 2 -9.397 -13.889 2.066 1.00 0.00 H new ATOM 0 H4' DG A 2 -7.826 -13.393 3.629 1.00 0.00 H new ATOM 0 H3' DG A 2 -9.370 -11.121 3.406 1.00 0.00 H new ATOM 0 H2' DG A 2 -7.897 -10.108 1.684 1.00 0.00 H new ATOM 0 H2'' DG A 2 -7.371 -9.360 3.179 1.00 0.00 H new ATOM 0 H1' DG A 2 -5.572 -10.849 3.477 1.00 0.00 H new ATOM 0 H8 DG A 2 -6.596 -10.202 -0.196 1.00 0.00 H new ATOM 0 H1 DG A 2 -0.256 -10.747 0.798 1.00 0.00 H new ATOM 0 H21 DG A 2 -1.153 -11.237 4.146 1.00 0.00 H new ATOM 0 H22 DG A 2 0.149 -11.076 2.962 1.00 0.00 H new ATOM 62 P DC A 3 -8.260 -10.055 5.807 1.00 0.00 P ATOM 63 OP1 DC A 3 -8.413 -10.560 7.190 1.00 0.00 O ATOM 64 OP2 DC A 3 -9.328 -9.225 5.206 1.00 0.00 O ATOM 65 O5' DC A 3 -6.872 -9.235 5.720 1.00 0.00 O ATOM 66 C5' DC A 3 -5.683 -9.770 6.269 1.00 0.00 C ATOM 67 C4' DC A 3 -4.462 -8.883 5.999 1.00 0.00 C ATOM 68 O4' DC A 3 -4.185 -9.062 4.630 1.00 0.00 O ATOM 69 C3' DC A 3 -4.632 -7.362 6.196 1.00 0.00 C ATOM 70 O3' DC A 3 -4.032 -6.898 7.394 1.00 0.00 O ATOM 71 C2' DC A 3 -3.953 -6.785 4.950 1.00 0.00 C ATOM 72 C1' DC A 3 -3.331 -8.009 4.289 1.00 0.00 C ATOM 73 N1 DC A 3 -3.322 -7.844 2.829 1.00 0.00 N ATOM 74 C2 DC A 3 -2.122 -7.583 2.177 1.00 0.00 C ATOM 75 O2 DC A 3 -1.050 -7.629 2.771 1.00 0.00 O ATOM 76 N3 DC A 3 -2.162 -7.272 0.851 1.00 0.00 N ATOM 77 C4 DC A 3 -3.328 -7.142 0.204 1.00 0.00 C ATOM 78 N4 DC A 3 -3.303 -6.948 -1.117 1.00 0.00 N ATOM 79 C5 DC A 3 -4.570 -7.301 0.907 1.00 0.00 C ATOM 80 C6 DC A 3 -4.509 -7.690 2.182 1.00 0.00 C ATOM 0 H5' DC A 3 -5.508 -10.761 5.851 1.00 0.00 H new ATOM 0 H5'' DC A 3 -5.807 -9.895 7.345 1.00 0.00 H new ATOM 0 H4' DC A 3 -3.699 -9.184 6.717 1.00 0.00 H new ATOM 0 H3' DC A 3 -5.675 -7.061 6.299 1.00 0.00 H new ATOM 0 H2' DC A 3 -4.670 -6.294 4.292 1.00 0.00 H new ATOM 0 H2'' DC A 3 -3.199 -6.042 5.211 1.00 0.00 H new ATOM 0 H1' DC A 3 -2.302 -8.174 4.610 1.00 0.00 H new ATOM 0 H41 DC A 3 -4.176 -6.846 -1.634 1.00 0.00 H new ATOM 0 H42 DC A 3 -2.411 -6.902 -1.609 1.00 0.00 H new ATOM 0 H5 DC A 3 -5.517 -7.113 0.423 1.00 0.00 H new ATOM 0 H6 DC A 3 -5.427 -7.888 2.715 1.00 0.00 H new ATOM 92 P DT A 4 -4.364 -5.434 8.015 1.00 0.00 P ATOM 93 OP1 DT A 4 -4.229 -5.542 9.484 1.00 0.00 O ATOM 94 OP2 DT A 4 -5.640 -4.950 7.439 1.00 0.00 O ATOM 95 O5' DT A 4 -3.198 -4.446 7.493 1.00 0.00 O ATOM 96 C5' DT A 4 -3.100 -3.126 8.007 1.00 0.00 C ATOM 97 C4' DT A 4 -1.927 -2.370 7.372 1.00 0.00 C ATOM 98 O4' DT A 4 -2.234 -2.203 6.001 1.00 0.00 O ATOM 99 C3' DT A 4 -1.763 -0.958 7.963 1.00 0.00 C ATOM 100 O3' DT A 4 -0.402 -0.775 8.321 1.00 0.00 O ATOM 101 C2' DT A 4 -2.172 -0.037 6.811 1.00 0.00 C ATOM 102 C1' DT A 4 -1.803 -0.916 5.623 1.00 0.00 C ATOM 103 N1 DT A 4 -2.489 -0.579 4.346 1.00 0.00 N ATOM 104 C2 DT A 4 -1.699 -0.486 3.205 1.00 0.00 C ATOM 105 O2 DT A 4 -0.472 -0.461 3.235 1.00 0.00 O ATOM 106 N3 DT A 4 -2.373 -0.423 1.998 1.00 0.00 N ATOM 107 C4 DT A 4 -3.745 -0.396 1.819 1.00 0.00 C ATOM 108 O4 DT A 4 -4.215 -0.371 0.684 1.00 0.00 O ATOM 109 C5 DT A 4 -4.500 -0.405 3.057 1.00 0.00 C ATOM 110 C7 DT A 4 -6.014 -0.314 3.009 1.00 0.00 C ATOM 111 C6 DT A 4 -3.862 -0.505 4.251 1.00 0.00 C ATOM 0 H5' DT A 4 -2.970 -3.163 9.089 1.00 0.00 H new ATOM 0 H5'' DT A 4 -4.029 -2.588 7.816 1.00 0.00 H new ATOM 0 H4' DT A 4 -1.013 -2.936 7.550 1.00 0.00 H new ATOM 0 H3' DT A 4 -2.355 -0.769 8.858 1.00 0.00 H new ATOM 0 H2' DT A 4 -3.233 0.210 6.832 1.00 0.00 H new ATOM 0 H2'' DT A 4 -1.625 0.906 6.817 1.00 0.00 H new ATOM 0 H1' DT A 4 -0.738 -0.800 5.422 1.00 0.00 H new ATOM 0 H3 DT A 4 -1.800 -0.393 1.154 1.00 0.00 H new ATOM 0 H71 DT A 4 -6.437 -0.841 3.864 1.00 0.00 H new ATOM 0 H72 DT A 4 -6.317 0.733 3.042 1.00 0.00 H new ATOM 0 H73 DT A 4 -6.377 -0.768 2.087 1.00 0.00 H new ATOM 0 H6 DT A 4 -4.450 -0.527 5.157 1.00 0.00 H new ATOM 124 P DA A 5 0.122 0.566 9.054 1.00 0.00 P ATOM 125 OP1 DA A 5 1.199 0.178 9.992 1.00 0.00 O ATOM 126 OP2 DA A 5 -1.051 1.313 9.558 1.00 0.00 O ATOM 127 O5' DA A 5 0.775 1.427 7.851 1.00 0.00 O ATOM 128 C5' DA A 5 2.115 1.231 7.440 1.00 0.00 C ATOM 129 C4' DA A 5 2.683 2.252 6.467 1.00 0.00 C ATOM 130 O4' DA A 5 2.044 2.091 5.206 1.00 0.00 O ATOM 131 C3' DA A 5 2.349 3.619 7.046 1.00 0.00 C ATOM 132 O3' DA A 5 3.329 4.591 6.756 1.00 0.00 O ATOM 133 C2' DA A 5 1.104 3.875 6.239 1.00 0.00 C ATOM 134 C1' DA A 5 1.435 3.317 4.859 1.00 0.00 C ATOM 135 N9 DA A 5 0.226 3.007 4.056 1.00 0.00 N ATOM 136 C8 DA A 5 -1.112 3.127 4.363 1.00 0.00 C ATOM 137 N7 DA A 5 -1.918 2.904 3.362 1.00 0.00 N ATOM 138 C5 DA A 5 -1.059 2.573 2.323 1.00 0.00 C ATOM 139 C6 DA A 5 -1.267 2.231 0.972 1.00 0.00 C ATOM 140 N6 DA A 5 -2.473 2.221 0.391 1.00 0.00 N ATOM 141 N1 DA A 5 -0.197 1.880 0.238 1.00 0.00 N ATOM 142 C2 DA A 5 1.010 1.887 0.795 1.00 0.00 C ATOM 143 N3 DA A 5 1.338 2.220 2.036 1.00 0.00 N ATOM 144 C4 DA A 5 0.242 2.564 2.759 1.00 0.00 C ATOM 0 H5' DA A 5 2.190 0.245 6.982 1.00 0.00 H new ATOM 0 H5'' DA A 5 2.746 1.219 8.329 1.00 0.00 H new ATOM 0 H4' DA A 5 3.758 2.135 6.329 1.00 0.00 H new ATOM 0 H3' DA A 5 2.264 3.657 8.132 1.00 0.00 H new ATOM 0 H2' DA A 5 0.238 3.376 6.673 1.00 0.00 H new ATOM 0 H2'' DA A 5 0.870 4.939 6.193 1.00 0.00 H new ATOM 0 H1' DA A 5 2.023 4.014 4.262 1.00 0.00 H new ATOM 0 H8 DA A 5 -1.464 3.384 5.351 1.00 0.00 H new ATOM 0 H61 DA A 5 -2.563 1.965 -0.592 1.00 0.00 H new ATOM 0 H62 DA A 5 -3.301 2.470 0.931 1.00 0.00 H new ATOM 0 H2 DA A 5 1.826 1.583 0.156 1.00 0.00 H new ATOM 156 P DG A 6 4.765 4.679 7.513 1.00 0.00 P ATOM 157 OP1 DG A 6 5.614 3.561 7.041 1.00 0.00 O ATOM 158 OP2 DG A 6 4.537 4.885 8.960 1.00 0.00 O ATOM 159 O5' DG A 6 5.344 6.048 6.873 1.00 0.00 O ATOM 160 C5' DG A 6 4.788 6.483 5.653 1.00 0.00 C ATOM 161 C4' DG A 6 5.532 7.507 4.811 1.00 0.00 C ATOM 162 O4' DG A 6 4.599 7.911 3.823 1.00 0.00 O ATOM 163 C3' DG A 6 5.936 8.731 5.615 1.00 0.00 C ATOM 164 O3' DG A 6 7.189 9.135 5.069 1.00 0.00 O ATOM 165 C2' DG A 6 4.682 9.598 5.450 1.00 0.00 C ATOM 166 C1' DG A 6 4.237 9.262 4.029 1.00 0.00 C ATOM 167 N9 DG A 6 2.793 9.396 3.708 1.00 0.00 N ATOM 168 C8 DG A 6 1.702 9.687 4.496 1.00 0.00 C ATOM 169 N7 DG A 6 0.567 9.697 3.852 1.00 0.00 N ATOM 170 C5 DG A 6 0.913 9.353 2.551 1.00 0.00 C ATOM 171 C6 DG A 6 0.088 9.074 1.419 1.00 0.00 C ATOM 172 O6 DG A 6 -1.136 9.140 1.331 1.00 0.00 O ATOM 173 N1 DG A 6 0.833 8.678 0.312 1.00 0.00 N ATOM 174 C2 DG A 6 2.203 8.513 0.301 1.00 0.00 C ATOM 175 N2 DG A 6 2.770 8.112 -0.840 1.00 0.00 N ATOM 176 N3 DG A 6 2.972 8.738 1.374 1.00 0.00 N ATOM 177 C4 DG A 6 2.271 9.159 2.460 1.00 0.00 C ATOM 0 H5' DG A 6 3.803 6.895 5.872 1.00 0.00 H new ATOM 0 H5'' DG A 6 4.634 5.601 5.032 1.00 0.00 H new ATOM 0 H4' DG A 6 6.448 7.074 4.410 1.00 0.00 H new ATOM 0 H3' DG A 6 6.150 8.686 6.683 1.00 0.00 H new ATOM 0 H2' DG A 6 3.916 9.349 6.185 1.00 0.00 H new ATOM 0 H2'' DG A 6 4.903 10.659 5.566 1.00 0.00 H new ATOM 0 H1' DG A 6 4.719 9.995 3.382 1.00 0.00 H new ATOM 0 H8 DG A 6 1.779 9.889 5.554 1.00 0.00 H new ATOM 0 H1 DG A 6 0.329 8.496 -0.556 1.00 0.00 H new ATOM 0 H21 DG A 6 3.780 7.979 -0.888 1.00 0.00 H new ATOM 0 H22 DG A 6 2.193 7.939 -1.663 1.00 0.00 H new ATOM 189 P DC A 7 7.677 10.644 4.761 1.00 0.00 P ATOM 190 OP1 DC A 7 9.155 10.629 4.685 1.00 0.00 O ATOM 191 OP2 DC A 7 7.007 11.592 5.678 1.00 0.00 O ATOM 192 O5' DC A 7 7.111 10.856 3.267 1.00 0.00 O ATOM 193 C5' DC A 7 7.498 9.988 2.212 1.00 0.00 C ATOM 194 C4' DC A 7 6.856 10.385 0.877 1.00 0.00 C ATOM 195 O4' DC A 7 5.443 10.381 1.063 1.00 0.00 O ATOM 196 C3' DC A 7 7.271 11.799 0.435 1.00 0.00 C ATOM 197 O3' DC A 7 7.428 11.800 -0.980 1.00 0.00 O ATOM 198 C2' DC A 7 6.040 12.574 0.895 1.00 0.00 C ATOM 199 C1' DC A 7 4.949 11.581 0.515 1.00 0.00 C ATOM 200 N1 DC A 7 3.572 11.925 0.992 1.00 0.00 N ATOM 201 C2 DC A 7 2.500 11.752 0.103 1.00 0.00 C ATOM 202 O2 DC A 7 2.667 11.377 -1.056 1.00 0.00 O ATOM 203 N3 DC A 7 1.236 12.007 0.542 1.00 0.00 N ATOM 204 C4 DC A 7 1.003 12.456 1.780 1.00 0.00 C ATOM 205 N4 DC A 7 -0.263 12.662 2.157 1.00 0.00 N ATOM 206 C5 DC A 7 2.084 12.702 2.690 1.00 0.00 C ATOM 207 C6 DC A 7 3.335 12.429 2.254 1.00 0.00 C ATOM 0 H5' DC A 7 7.214 8.966 2.461 1.00 0.00 H new ATOM 0 H5'' DC A 7 8.583 10.002 2.111 1.00 0.00 H new ATOM 0 H4' DC A 7 7.181 9.680 0.112 1.00 0.00 H new ATOM 0 H3' DC A 7 8.207 12.197 0.827 1.00 0.00 H new ATOM 0 H2' DC A 7 6.056 12.787 1.964 1.00 0.00 H new ATOM 0 H2'' DC A 7 5.932 13.529 0.381 1.00 0.00 H new ATOM 0 H1' DC A 7 4.783 11.548 -0.562 1.00 0.00 H new ATOM 0 H41 DC A 7 -0.466 13.004 3.096 1.00 0.00 H new ATOM 0 H42 DC A 7 -1.026 12.477 1.505 1.00 0.00 H new ATOM 0 H5 DC A 7 1.906 13.089 3.682 1.00 0.00 H new ATOM 0 H6 DC A 7 4.172 12.611 2.912 1.00 0.00 H new ATOM 219 P DG A 8 7.962 13.085 -1.812 1.00 0.00 P ATOM 220 OP1 DG A 8 9.279 12.736 -2.389 1.00 0.00 O ATOM 221 OP2 DG A 8 7.832 14.294 -0.967 1.00 0.00 O ATOM 222 O5' DG A 8 6.897 13.201 -3.027 1.00 0.00 O ATOM 223 C5' DG A 8 5.505 13.205 -2.776 1.00 0.00 C ATOM 224 C4' DG A 8 4.765 14.373 -3.385 1.00 0.00 C ATOM 225 O4' DG A 8 3.467 14.109 -2.919 1.00 0.00 O ATOM 226 C3' DG A 8 5.095 15.746 -2.812 1.00 0.00 C ATOM 227 O3' DG A 8 6.057 16.424 -3.590 1.00 0.00 O ATOM 228 C2' DG A 8 3.729 16.432 -2.899 1.00 0.00 C ATOM 229 C1' DG A 8 2.739 15.277 -3.106 1.00 0.00 C ATOM 230 N9 DG A 8 1.696 15.244 -2.062 1.00 0.00 N ATOM 231 C8 DG A 8 1.879 15.157 -0.706 1.00 0.00 C ATOM 232 N7 DG A 8 0.773 15.121 -0.019 1.00 0.00 N ATOM 233 C5 DG A 8 -0.221 15.178 -0.990 1.00 0.00 C ATOM 234 C6 DG A 8 -1.640 15.163 -0.848 1.00 0.00 C ATOM 235 O6 DG A 8 -2.296 15.072 0.186 1.00 0.00 O ATOM 236 N1 DG A 8 -2.297 15.269 -2.071 1.00 0.00 N ATOM 237 C2 DG A 8 -1.662 15.348 -3.297 1.00 0.00 C ATOM 238 N2 DG A 8 -2.440 15.418 -4.382 1.00 0.00 N ATOM 239 N3 DG A 8 -0.326 15.353 -3.434 1.00 0.00 N ATOM 240 C4 DG A 8 0.334 15.269 -2.246 1.00 0.00 C ATOM 0 H5' DG A 8 5.342 13.209 -1.698 1.00 0.00 H new ATOM 0 H5'' DG A 8 5.076 12.279 -3.159 1.00 0.00 H new ATOM 0 H4' DG A 8 4.975 14.431 -4.453 1.00 0.00 H new ATOM 0 H3' DG A 8 5.529 15.718 -1.812 1.00 0.00 H new ATOM 0 H2' DG A 8 3.505 16.990 -1.990 1.00 0.00 H new ATOM 0 H2'' DG A 8 3.692 17.141 -3.726 1.00 0.00 H new ATOM 0 HO3' DG A 8 6.241 17.300 -3.192 1.00 0.00 H new ATOM 0 H1' DG A 8 2.275 15.388 -4.086 1.00 0.00 H new ATOM 0 H8 DG A 8 2.856 15.121 -0.247 1.00 0.00 H new ATOM 0 H1 DG A 8 -3.317 15.290 -2.062 1.00 0.00 H new ATOM 0 H21 DG A 8 -2.018 15.478 -5.309 1.00 0.00 H new ATOM 0 H22 DG A 8 -3.455 15.412 -4.283 1.00 0.00 H new TER 253 DG A 8 ATOM 254 O5' DC B 1 -10.642 15.242 -1.402 1.00 0.00 O ATOM 255 C5' DC B 1 -11.265 15.551 -2.629 1.00 0.00 C ATOM 256 C4' DC B 1 -10.270 15.712 -3.779 1.00 0.00 C ATOM 257 O4' DC B 1 -9.265 16.642 -3.397 1.00 0.00 O ATOM 258 C3' DC B 1 -9.622 14.353 -4.039 1.00 0.00 C ATOM 259 O3' DC B 1 -9.538 14.138 -5.436 1.00 0.00 O ATOM 260 C2' DC B 1 -8.273 14.545 -3.388 1.00 0.00 C ATOM 261 C1' DC B 1 -7.995 16.028 -3.554 1.00 0.00 C ATOM 262 N1 DC B 1 -7.075 16.446 -2.464 1.00 0.00 N ATOM 263 C2 DC B 1 -5.699 16.367 -2.691 1.00 0.00 C ATOM 264 O2 DC B 1 -5.249 16.125 -3.809 1.00 0.00 O ATOM 265 N3 DC B 1 -4.854 16.562 -1.637 1.00 0.00 N ATOM 266 C4 DC B 1 -5.323 16.804 -0.404 1.00 0.00 C ATOM 267 N4 DC B 1 -4.449 16.937 0.599 1.00 0.00 N ATOM 268 C5 DC B 1 -6.733 16.842 -0.138 1.00 0.00 C ATOM 269 C6 DC B 1 -7.559 16.648 -1.194 1.00 0.00 C ATOM 0 H5' DC B 1 -11.837 16.473 -2.518 1.00 0.00 H new ATOM 0 H5'' DC B 1 -11.976 14.763 -2.878 1.00 0.00 H new ATOM 0 H4' DC B 1 -10.776 16.071 -4.675 1.00 0.00 H new ATOM 0 H3' DC B 1 -10.153 13.484 -3.652 1.00 0.00 H new ATOM 0 H2' DC B 1 -8.292 14.257 -2.337 1.00 0.00 H new ATOM 0 H2'' DC B 1 -7.507 13.938 -3.871 1.00 0.00 H new ATOM 0 HO5' DC B 1 -11.323 15.152 -0.703 1.00 0.00 H new ATOM 0 H1' DC B 1 -7.536 16.291 -4.507 1.00 0.00 H new ATOM 0 H41 DC B 1 -4.783 17.121 1.545 1.00 0.00 H new ATOM 0 H42 DC B 1 -3.449 16.854 0.418 1.00 0.00 H new ATOM 0 H5 DC B 1 -7.117 17.017 0.856 1.00 0.00 H new ATOM 0 H6 DC B 1 -8.627 16.652 -1.033 1.00 0.00 H new ATOM 282 P DG B 2 -9.050 12.732 -6.065 1.00 0.00 P ATOM 283 OP1 DG B 2 -9.383 12.742 -7.507 1.00 0.00 O ATOM 284 OP2 DG B 2 -9.543 11.630 -5.209 1.00 0.00 O ATOM 285 O5' DG B 2 -7.445 12.799 -5.925 1.00 0.00 O ATOM 286 C5' DG B 2 -6.710 13.907 -6.407 1.00 0.00 C ATOM 287 C4' DG B 2 -5.323 13.493 -6.925 1.00 0.00 C ATOM 288 O4' DG B 2 -4.460 13.471 -5.799 1.00 0.00 O ATOM 289 C3' DG B 2 -5.285 12.100 -7.561 1.00 0.00 C ATOM 290 O3' DG B 2 -4.275 12.102 -8.561 1.00 0.00 O ATOM 291 C2' DG B 2 -4.898 11.251 -6.356 1.00 0.00 C ATOM 292 C1' DG B 2 -3.905 12.179 -5.650 1.00 0.00 C ATOM 293 N9 DG B 2 -3.800 11.976 -4.181 1.00 0.00 N ATOM 294 C8 DG B 2 -4.804 11.804 -3.254 1.00 0.00 C ATOM 295 N7 DG B 2 -4.387 11.708 -2.023 1.00 0.00 N ATOM 296 C5 DG B 2 -3.008 11.835 -2.125 1.00 0.00 C ATOM 297 C6 DG B 2 -2.008 11.796 -1.107 1.00 0.00 C ATOM 298 O6 DG B 2 -2.164 11.670 0.104 1.00 0.00 O ATOM 299 N1 DG B 2 -0.722 11.922 -1.622 1.00 0.00 N ATOM 300 C2 DG B 2 -0.430 12.112 -2.958 1.00 0.00 C ATOM 301 N2 DG B 2 0.862 12.186 -3.293 1.00 0.00 N ATOM 302 N3 DG B 2 -1.373 12.186 -3.911 1.00 0.00 N ATOM 303 C4 DG B 2 -2.639 12.026 -3.437 1.00 0.00 C ATOM 0 H5' DG B 2 -6.595 14.641 -5.610 1.00 0.00 H new ATOM 0 H5'' DG B 2 -7.267 14.391 -7.209 1.00 0.00 H new ATOM 0 H4' DG B 2 -5.032 14.203 -7.699 1.00 0.00 H new ATOM 0 H3' DG B 2 -6.197 11.757 -8.049 1.00 0.00 H new ATOM 0 H2' DG B 2 -5.756 11.011 -5.728 1.00 0.00 H new ATOM 0 H2'' DG B 2 -4.442 10.305 -6.648 1.00 0.00 H new ATOM 0 H1' DG B 2 -2.918 12.005 -6.079 1.00 0.00 H new ATOM 0 H8 DG B 2 -5.848 11.753 -3.524 1.00 0.00 H new ATOM 0 H1 DG B 2 0.059 11.870 -0.968 1.00 0.00 H new ATOM 0 H21 DG B 2 1.129 12.326 -4.267 1.00 0.00 H new ATOM 0 H22 DG B 2 1.581 12.103 -2.574 1.00 0.00 H new ATOM 315 P DC B 3 -3.834 10.772 -9.372 1.00 0.00 P ATOM 316 OP1 DC B 3 -3.244 11.198 -10.660 1.00 0.00 O ATOM 317 OP2 DC B 3 -4.965 9.818 -9.365 1.00 0.00 O ATOM 318 O5' DC B 3 -2.651 10.160 -8.454 1.00 0.00 O ATOM 319 C5' DC B 3 -1.399 10.812 -8.344 1.00 0.00 C ATOM 320 C4' DC B 3 -0.431 10.068 -7.412 1.00 0.00 C ATOM 321 O4' DC B 3 -0.919 10.278 -6.107 1.00 0.00 O ATOM 322 C3' DC B 3 -0.344 8.539 -7.589 1.00 0.00 C ATOM 323 O3' DC B 3 0.858 8.137 -8.220 1.00 0.00 O ATOM 324 C2' DC B 3 -0.442 8.024 -6.151 1.00 0.00 C ATOM 325 C1' DC B 3 -0.313 9.290 -5.316 1.00 0.00 C ATOM 326 N1 DC B 3 -1.060 9.115 -4.060 1.00 0.00 N ATOM 327 C2 DC B 3 -0.370 8.798 -2.893 1.00 0.00 C ATOM 328 O2 DC B 3 0.857 8.823 -2.847 1.00 0.00 O ATOM 329 N3 DC B 3 -1.095 8.455 -1.791 1.00 0.00 N ATOM 330 C4 DC B 3 -2.428 8.344 -1.840 1.00 0.00 C ATOM 331 N4 DC B 3 -3.086 8.149 -0.694 1.00 0.00 N ATOM 332 C5 DC B 3 -3.127 8.535 -3.079 1.00 0.00 C ATOM 333 C6 DC B 3 -2.411 8.957 -4.126 1.00 0.00 C ATOM 0 H5' DC B 3 -1.551 11.825 -7.971 1.00 0.00 H new ATOM 0 H5'' DC B 3 -0.950 10.901 -9.333 1.00 0.00 H new ATOM 0 H4' DC B 3 0.564 10.455 -7.633 1.00 0.00 H new ATOM 0 H3' DC B 3 -1.123 8.142 -8.240 1.00 0.00 H new ATOM 0 H2' DC B 3 -1.390 7.517 -5.969 1.00 0.00 H new ATOM 0 H2'' DC B 3 0.350 7.310 -5.924 1.00 0.00 H new ATOM 0 H1' DC B 3 0.716 9.538 -5.056 1.00 0.00 H new ATOM 0 H41 DC B 3 -4.102 8.060 -0.698 1.00 0.00 H new ATOM 0 H42 DC B 3 -2.572 8.089 0.185 1.00 0.00 H new ATOM 0 H5 DC B 3 -4.187 8.346 -3.162 1.00 0.00 H new ATOM 0 H6 DC B 3 -2.919 9.179 -5.052 1.00 0.00 H new ATOM 345 P DT B 4 1.046 6.651 -8.845 1.00 0.00 P ATOM 346 OP1 DT B 4 2.062 6.752 -9.916 1.00 0.00 O ATOM 347 OP2 DT B 4 -0.289 6.095 -9.162 1.00 0.00 O ATOM 348 O5' DT B 4 1.675 5.748 -7.664 1.00 0.00 O ATOM 349 C5' DT B 4 2.126 4.431 -7.940 1.00 0.00 C ATOM 350 C4' DT B 4 2.684 3.761 -6.680 1.00 0.00 C ATOM 351 O4' DT B 4 1.605 3.577 -5.785 1.00 0.00 O ATOM 352 C3' DT B 4 3.251 2.363 -6.983 1.00 0.00 C ATOM 353 O3' DT B 4 4.584 2.303 -6.503 1.00 0.00 O ATOM 354 C2' DT B 4 2.324 1.422 -6.210 1.00 0.00 C ATOM 355 C1' DT B 4 1.827 2.357 -5.114 1.00 0.00 C ATOM 356 N1 DT B 4 0.537 1.958 -4.488 1.00 0.00 N ATOM 357 C2 DT B 4 0.488 1.890 -3.099 1.00 0.00 C ATOM 358 O2 DT B 4 1.485 1.951 -2.385 1.00 0.00 O ATOM 359 N3 DT B 4 -0.770 1.747 -2.539 1.00 0.00 N ATOM 360 C4 DT B 4 -1.968 1.634 -3.221 1.00 0.00 C ATOM 361 O4 DT B 4 -3.020 1.545 -2.592 1.00 0.00 O ATOM 362 C5 DT B 4 -1.829 1.637 -4.664 1.00 0.00 C ATOM 363 C7 DT B 4 -3.061 1.473 -5.533 1.00 0.00 C ATOM 364 C6 DT B 4 -0.608 1.799 -5.239 1.00 0.00 C ATOM 0 H5' DT B 4 2.897 4.462 -8.710 1.00 0.00 H new ATOM 0 H5'' DT B 4 1.302 3.837 -8.336 1.00 0.00 H new ATOM 0 H4' DT B 4 3.477 4.390 -6.276 1.00 0.00 H new ATOM 0 H3' DT B 4 3.286 2.107 -8.042 1.00 0.00 H new ATOM 0 H2' DT B 4 1.512 1.040 -6.829 1.00 0.00 H new ATOM 0 H2'' DT B 4 2.853 0.557 -5.809 1.00 0.00 H new ATOM 0 H1' DT B 4 2.557 2.374 -4.304 1.00 0.00 H new ATOM 0 H3 DT B 4 -0.818 1.722 -1.520 1.00 0.00 H new ATOM 0 H71 DT B 4 -2.914 2.000 -6.476 1.00 0.00 H new ATOM 0 H72 DT B 4 -3.228 0.414 -5.731 1.00 0.00 H new ATOM 0 H73 DT B 4 -3.928 1.887 -5.017 1.00 0.00 H new ATOM 0 H6 DT B 4 -0.533 1.803 -6.316 1.00 0.00 H new ATOM 377 P DA B 5 5.556 1.049 -6.810 1.00 0.00 P ATOM 378 OP1 DA B 5 6.951 1.543 -6.780 1.00 0.00 O ATOM 379 OP2 DA B 5 5.055 0.354 -8.017 1.00 0.00 O ATOM 380 O5' DA B 5 5.337 0.065 -5.547 1.00 0.00 O ATOM 381 C5' DA B 5 6.005 0.269 -4.313 1.00 0.00 C ATOM 382 C4' DA B 5 5.877 -0.833 -3.257 1.00 0.00 C ATOM 383 O4' DA B 5 4.645 -0.654 -2.530 1.00 0.00 O ATOM 384 C3' DA B 5 5.874 -2.162 -4.012 1.00 0.00 C ATOM 385 O3' DA B 5 6.518 -3.210 -3.329 1.00 0.00 O ATOM 386 C2' DA B 5 4.368 -2.325 -3.997 1.00 0.00 C ATOM 387 C1' DA B 5 3.824 -1.803 -2.699 1.00 0.00 C ATOM 388 N9 DA B 5 2.369 -1.468 -2.717 1.00 0.00 N ATOM 389 C8 DA B 5 1.446 -1.460 -3.750 1.00 0.00 C ATOM 390 N7 DA B 5 0.210 -1.295 -3.372 1.00 0.00 N ATOM 391 C5 DA B 5 0.301 -1.224 -1.992 1.00 0.00 C ATOM 392 C6 DA B 5 -0.671 -1.149 -0.976 1.00 0.00 C ATOM 393 N6 DA B 5 -1.982 -1.052 -1.230 1.00 0.00 N ATOM 394 N1 DA B 5 -0.258 -1.213 0.302 1.00 0.00 N ATOM 395 C2 DA B 5 1.043 -1.310 0.563 1.00 0.00 C ATOM 396 N3 DA B 5 2.052 -1.361 -0.299 1.00 0.00 N ATOM 397 C4 DA B 5 1.607 -1.325 -1.583 1.00 0.00 C ATOM 0 H5' DA B 5 5.635 1.198 -3.878 1.00 0.00 H new ATOM 0 H5'' DA B 5 7.065 0.415 -4.523 1.00 0.00 H new ATOM 0 H4' DA B 5 6.696 -0.806 -2.538 1.00 0.00 H new ATOM 0 H3' DA B 5 6.392 -2.178 -4.971 1.00 0.00 H new ATOM 0 H2' DA B 5 3.924 -1.785 -4.834 1.00 0.00 H new ATOM 0 H2'' DA B 5 4.103 -3.375 -4.119 1.00 0.00 H new ATOM 0 H1' DA B 5 3.861 -2.533 -1.891 1.00 0.00 H new ATOM 0 H8 DA B 5 1.728 -1.581 -4.785 1.00 0.00 H new ATOM 0 H61 DA B 5 -2.648 -1.000 -0.459 1.00 0.00 H new ATOM 0 H62 DA B 5 -2.314 -1.030 -2.194 1.00 0.00 H new ATOM 0 H2 DA B 5 1.313 -1.353 1.608 1.00 0.00 H new ATOM 409 P DG B 6 8.104 -3.549 -3.512 1.00 0.00 P ATOM 410 OP1 DG B 6 8.881 -2.494 -2.823 1.00 0.00 O ATOM 411 OP2 DG B 6 8.361 -3.852 -4.937 1.00 0.00 O ATOM 412 O5' DG B 6 8.232 -4.928 -2.662 1.00 0.00 O ATOM 413 C5' DG B 6 7.076 -5.376 -1.996 1.00 0.00 C ATOM 414 C4' DG B 6 7.084 -6.536 -1.015 1.00 0.00 C ATOM 415 O4' DG B 6 5.716 -6.818 -0.821 1.00 0.00 O ATOM 416 C3' DG B 6 7.727 -7.753 -1.665 1.00 0.00 C ATOM 417 O3' DG B 6 8.178 -8.781 -0.800 1.00 0.00 O ATOM 418 C2' DG B 6 6.527 -8.349 -2.380 1.00 0.00 C ATOM 419 C1' DG B 6 5.471 -8.117 -1.294 1.00 0.00 C ATOM 420 N9 DG B 6 4.060 -8.165 -1.728 1.00 0.00 N ATOM 421 C8 DG B 6 3.522 -8.248 -2.984 1.00 0.00 C ATOM 422 N7 DG B 6 2.219 -8.208 -3.016 1.00 0.00 N ATOM 423 C5 DG B 6 1.861 -8.066 -1.682 1.00 0.00 C ATOM 424 C6 DG B 6 0.580 -7.874 -1.085 1.00 0.00 C ATOM 425 O6 DG B 6 -0.510 -7.789 -1.646 1.00 0.00 O ATOM 426 N1 DG B 6 0.656 -7.776 0.303 1.00 0.00 N ATOM 427 C2 DG B 6 1.833 -7.793 1.028 1.00 0.00 C ATOM 428 N2 DG B 6 1.759 -7.676 2.357 1.00 0.00 N ATOM 429 N3 DG B 6 3.039 -7.913 0.461 1.00 0.00 N ATOM 430 C4 DG B 6 2.983 -8.049 -0.888 1.00 0.00 C ATOM 0 H5' DG B 6 6.352 -5.630 -2.770 1.00 0.00 H new ATOM 0 H5'' DG B 6 6.677 -4.517 -1.456 1.00 0.00 H new ATOM 0 H4' DG B 6 7.626 -6.305 -0.098 1.00 0.00 H new ATOM 0 H3' DG B 6 8.609 -7.439 -2.224 1.00 0.00 H new ATOM 0 H2' DG B 6 6.293 -7.836 -3.313 1.00 0.00 H new ATOM 0 H2'' DG B 6 6.660 -9.404 -2.621 1.00 0.00 H new ATOM 0 H1' DG B 6 5.571 -8.925 -0.569 1.00 0.00 H new ATOM 0 H8 DG B 6 4.126 -8.339 -3.874 1.00 0.00 H new ATOM 0 H1 DG B 6 -0.218 -7.685 0.820 1.00 0.00 H new ATOM 0 H21 DG B 6 2.611 -7.685 2.918 1.00 0.00 H new ATOM 0 H22 DG B 6 0.851 -7.577 2.810 1.00 0.00 H new ATOM 442 P DC B 7 9.245 -8.601 0.394 1.00 0.00 P ATOM 443 OP1 DC B 7 9.523 -7.167 0.631 1.00 0.00 O ATOM 444 OP2 DC B 7 10.362 -9.543 0.161 1.00 0.00 O ATOM 445 O5' DC B 7 8.336 -9.176 1.596 1.00 0.00 O ATOM 446 C5' DC B 7 7.469 -8.351 2.353 1.00 0.00 C ATOM 447 C4' DC B 7 6.313 -9.160 2.961 1.00 0.00 C ATOM 448 O4' DC B 7 5.303 -9.317 1.968 1.00 0.00 O ATOM 449 C3' DC B 7 6.710 -10.576 3.426 1.00 0.00 C ATOM 450 O3' DC B 7 6.164 -10.769 4.726 1.00 0.00 O ATOM 451 C2' DC B 7 6.020 -11.421 2.345 1.00 0.00 C ATOM 452 C1' DC B 7 4.752 -10.602 2.152 1.00 0.00 C ATOM 453 N1 DC B 7 3.835 -10.999 1.033 1.00 0.00 N ATOM 454 C2 DC B 7 2.452 -10.900 1.253 1.00 0.00 C ATOM 455 O2 DC B 7 1.986 -10.688 2.371 1.00 0.00 O ATOM 456 N3 DC B 7 1.603 -11.042 0.197 1.00 0.00 N ATOM 457 C4 DC B 7 2.062 -11.357 -1.020 1.00 0.00 C ATOM 458 N4 DC B 7 1.188 -11.440 -2.028 1.00 0.00 N ATOM 459 C5 DC B 7 3.458 -11.605 -1.244 1.00 0.00 C ATOM 460 C6 DC B 7 4.298 -11.415 -0.198 1.00 0.00 C ATOM 0 H5' DC B 7 7.068 -7.562 1.717 1.00 0.00 H new ATOM 0 H5'' DC B 7 8.032 -7.863 3.149 1.00 0.00 H new ATOM 0 H4' DC B 7 5.979 -8.604 3.837 1.00 0.00 H new ATOM 0 H3' DC B 7 7.772 -10.802 3.516 1.00 0.00 H new ATOM 0 H2' DC B 7 6.612 -11.497 1.433 1.00 0.00 H new ATOM 0 H2'' DC B 7 5.814 -12.438 2.677 1.00 0.00 H new ATOM 0 H1' DC B 7 4.066 -10.723 2.991 1.00 0.00 H new ATOM 0 H41 DC B 7 1.512 -11.678 -2.965 1.00 0.00 H new ATOM 0 H42 DC B 7 0.197 -11.265 -1.860 1.00 0.00 H new ATOM 0 H5 DC B 7 3.824 -11.930 -2.207 1.00 0.00 H new ATOM 0 H6 DC B 7 5.355 -11.593 -0.331 1.00 0.00 H new ATOM 472 P DG B 8 6.470 -12.076 5.634 1.00 0.00 P ATOM 473 OP1 DG B 8 7.312 -11.655 6.775 1.00 0.00 O ATOM 474 OP2 DG B 8 6.921 -13.178 4.756 1.00 0.00 O ATOM 475 O5' DG B 8 5.002 -12.454 6.200 1.00 0.00 O ATOM 476 C5' DG B 8 3.880 -12.435 5.340 1.00 0.00 C ATOM 477 C4' DG B 8 2.936 -13.599 5.517 1.00 0.00 C ATOM 478 O4' DG B 8 2.072 -13.327 4.446 1.00 0.00 O ATOM 479 C3' DG B 8 3.509 -14.980 5.225 1.00 0.00 C ATOM 480 O3' DG B 8 3.864 -15.659 6.411 1.00 0.00 O ATOM 481 C2' DG B 8 2.318 -15.656 4.541 1.00 0.00 C ATOM 482 C1' DG B 8 1.383 -14.497 4.165 1.00 0.00 C ATOM 483 N9 DG B 8 1.127 -14.408 2.712 1.00 0.00 N ATOM 484 C8 DG B 8 2.056 -14.321 1.706 1.00 0.00 C ATOM 485 N7 DG B 8 1.548 -14.150 0.521 1.00 0.00 N ATOM 486 C5 DG B 8 0.180 -14.100 0.755 1.00 0.00 C ATOM 487 C6 DG B 8 -0.891 -13.885 -0.159 1.00 0.00 C ATOM 488 O6 DG B 8 -0.818 -13.685 -1.368 1.00 0.00 O ATOM 489 N1 DG B 8 -2.135 -13.918 0.464 1.00 0.00 N ATOM 490 C2 DG B 8 -2.330 -14.124 1.816 1.00 0.00 C ATOM 491 N2 DG B 8 -3.594 -14.117 2.253 1.00 0.00 N ATOM 492 N3 DG B 8 -1.320 -14.298 2.686 1.00 0.00 N ATOM 493 C4 DG B 8 -0.093 -14.275 2.093 1.00 0.00 C ATOM 0 H5' DG B 8 4.230 -12.421 4.308 1.00 0.00 H new ATOM 0 H5'' DG B 8 3.329 -11.509 5.503 1.00 0.00 H new ATOM 0 H4' DG B 8 2.568 -13.655 6.541 1.00 0.00 H new ATOM 0 H3' DG B 8 4.424 -14.964 4.632 1.00 0.00 H new ATOM 0 H2' DG B 8 2.631 -16.215 3.659 1.00 0.00 H new ATOM 0 H2'' DG B 8 1.825 -16.363 5.209 1.00 0.00 H new ATOM 0 HO3' DG B 8 4.226 -16.542 6.187 1.00 0.00 H new ATOM 0 H1' DG B 8 0.447 -14.647 4.703 1.00 0.00 H new ATOM 0 H8 DG B 8 3.119 -14.389 1.883 1.00 0.00 H new ATOM 0 H1 DG B 8 -2.961 -13.780 -0.119 1.00 0.00 H new ATOM 0 H21 DG B 8 -3.792 -14.264 3.243 1.00 0.00 H new ATOM 0 H22 DG B 8 -4.360 -13.964 1.597 1.00 0.00 H new TER 506 DG B 8 HETATM 507 C1 TOT A 9 -4.790 -3.564 4.154 1.00 0.00 C HETATM 508 C2 TOT A 9 -6.184 -3.687 4.226 1.00 0.00 C HETATM 509 C3 TOT A 9 -6.922 -3.842 3.046 1.00 0.00 C HETATM 510 C4 TOT A 9 -6.262 -3.874 1.807 1.00 0.00 C HETATM 511 N5 TOT A 9 -4.073 -3.812 0.576 1.00 0.00 N HETATM 512 C6 TOT A 9 -4.614 -3.693 -0.798 1.00 0.00 C HETATM 513 C7 TOT A 9 -2.767 -3.943 0.929 1.00 0.00 C HETATM 514 C8 TOT A 9 -1.727 -4.213 -0.077 1.00 0.00 C HETATM 515 S9 TOT A 9 -2.471 -3.778 2.546 1.00 0.00 S HETATM 516 C10 TOT A 9 -4.124 -3.687 2.914 1.00 0.00 C HETATM 517 C11 TOT A 9 -4.850 -3.805 1.724 1.00 0.00 C HETATM 518 C12 TOT A 9 1.945 -4.642 -0.954 1.00 0.00 C HETATM 519 C13 TOT A 9 2.776 -4.904 -2.070 1.00 0.00 C HETATM 520 C14 TOT A 9 2.193 -5.114 -3.319 1.00 0.00 C HETATM 521 C15 TOT A 9 0.877 -4.720 -3.550 1.00 0.00 C HETATM 522 C16 TOT A 9 0.044 -4.404 -2.464 1.00 0.00 C HETATM 523 C17 TOT A 9 0.535 -4.494 -1.137 1.00 0.00 C HETATM 524 C18 TOT A 9 -0.324 -4.448 0.010 1.00 0.00 C HETATM 525 C19 TOT A 9 0.276 -4.657 1.264 1.00 0.00 C HETATM 526 C20 TOT A 9 1.655 -4.611 1.405 1.00 0.00 C HETATM 527 N21 TOT A 9 2.477 -4.555 0.333 1.00 0.00 N HETATM 528 C22 TOT A 9 3.878 -4.464 0.781 1.00 0.00 C HETATM 529 C23 TOT A 9 4.842 -3.368 0.333 1.00 0.00 C HETATM 530 C24 TOT A 9 6.065 -3.383 1.281 1.00 0.00 C HETATM 531 N25 TOT A 9 6.944 -2.180 1.248 1.00 0.00 N HETATM 532 C26 TOT A 9 6.130 -0.964 1.551 1.00 0.00 C HETATM 533 C27 TOT A 9 6.923 0.263 2.035 1.00 0.00 C HETATM 534 C28 TOT A 9 7.597 -2.067 -0.075 1.00 0.00 C HETATM 535 C29 TOT A 9 8.006 -2.386 2.267 1.00 0.00 C HETATM 536 C31 TOT A 9 -1.631 4.823 -5.905 1.00 0.00 C HETATM 537 C32 TOT A 9 -2.767 4.895 -6.722 1.00 0.00 C HETATM 538 C33 TOT A 9 -4.026 5.065 -6.134 1.00 0.00 C HETATM 539 C34 TOT A 9 -4.145 5.104 -4.736 1.00 0.00 C HETATM 540 N35 TOT A 9 -2.977 5.028 -2.511 1.00 0.00 N HETATM 541 C36 TOT A 9 -4.175 4.915 -1.640 1.00 0.00 C HETATM 542 C37 TOT A 9 -1.685 5.122 -2.096 1.00 0.00 C HETATM 543 C38 TOT A 9 -1.361 5.226 -0.667 1.00 0.00 C HETATM 544 S39 TOT A 9 -0.559 5.113 -3.302 1.00 0.00 S HETATM 545 C40 TOT A 9 -1.746 4.970 -4.504 1.00 0.00 C HETATM 546 C41 TOT A 9 -3.005 5.051 -3.898 1.00 0.00 C HETATM 547 C42 TOT A 9 1.144 5.758 2.104 1.00 0.00 C HETATM 548 C43 TOT A 9 1.236 6.389 3.356 1.00 0.00 C HETATM 549 C44 TOT A 9 0.097 6.625 4.120 1.00 0.00 C HETATM 550 C45 TOT A 9 -1.156 6.334 3.577 1.00 0.00 C HETATM 551 C46 TOT A 9 -1.270 5.935 2.229 1.00 0.00 C HETATM 552 C47 TOT A 9 -0.111 5.648 1.455 1.00 0.00 C HETATM 553 C48 TOT A 9 -0.146 5.253 0.077 1.00 0.00 C HETATM 554 C49 TOT A 9 1.076 4.878 -0.528 1.00 0.00 C HETATM 555 C50 TOT A 9 2.267 4.855 0.205 1.00 0.00 C HETATM 556 N51 TOT A 9 2.291 5.256 1.509 1.00 0.00 N HETATM 557 C52 TOT A 9 3.592 5.126 2.196 1.00 0.00 C HETATM 558 C53 TOT A 9 4.398 3.850 1.909 1.00 0.00 C HETATM 559 C54 TOT A 9 5.491 3.716 2.974 1.00 0.00 C HETATM 560 N55 TOT A 9 6.559 2.718 2.674 1.00 0.00 N HETATM 561 C56 TOT A 9 5.941 1.431 2.239 1.00 0.00 C HETATM 562 C58 TOT A 9 7.336 2.540 3.929 1.00 0.00 C HETATM 563 C59 TOT A 9 7.470 3.251 1.627 1.00 0.00 C HETATM 0 H593 TOT A 9 6.902 3.453 0.719 1.00 0.00 H new HETATM 0 H592 TOT A 9 7.930 4.174 1.980 1.00 0.00 H new HETATM 0 H591 TOT A 9 8.247 2.517 1.413 1.00 0.00 H new HETATM 0 H583 TOT A 9 7.769 3.495 4.228 1.00 0.00 H new HETATM 0 H582 TOT A 9 6.676 2.178 4.717 1.00 0.00 H new HETATM 0 H581 TOT A 9 8.134 1.816 3.763 1.00 0.00 H new HETATM 0 H562 TOT A 9 5.407 1.602 1.304 1.00 0.00 H new HETATM 0 H561 TOT A 9 5.199 1.135 2.981 1.00 0.00 H new HETATM 0 H542 TOT A 9 5.958 4.691 3.116 1.00 0.00 H new HETATM 0 H541 TOT A 9 5.021 3.447 3.920 1.00 0.00 H new HETATM 0 H532 TOT A 9 3.745 2.978 1.925 1.00 0.00 H new HETATM 0 H531 TOT A 9 4.842 3.898 0.915 1.00 0.00 H new HETATM 0 H522 TOT A 9 4.207 5.985 1.926 1.00 0.00 H new HETATM 0 H521 TOT A 9 3.417 5.184 3.270 1.00 0.00 H new HETATM 0 H363 TOT A 9 -4.097 4.016 -1.029 1.00 0.00 H new HETATM 0 H362 TOT A 9 -4.238 5.790 -0.992 1.00 0.00 H new HETATM 0 H361 TOT A 9 -5.070 4.857 -2.259 1.00 0.00 H new HETATM 0 H293 TOT A 9 7.550 -2.501 3.250 1.00 0.00 H new HETATM 0 H292 TOT A 9 8.575 -3.284 2.024 1.00 0.00 H new HETATM 0 H291 TOT A 9 8.674 -1.525 2.276 1.00 0.00 H new HETATM 0 H283 TOT A 9 8.199 -2.956 -0.261 1.00 0.00 H new HETATM 0 H282 TOT A 9 6.836 -1.976 -0.850 1.00 0.00 H new HETATM 0 H281 TOT A 9 8.238 -1.185 -0.090 1.00 0.00 H new HETATM 0 H272 TOT A 9 7.440 0.036 2.967 1.00 0.00 H new HETATM 0 H271 TOT A 9 7.686 0.533 1.305 1.00 0.00 H new HETATM 0 H262 TOT A 9 5.577 -0.686 0.654 1.00 0.00 H new HETATM 0 H261 TOT A 9 5.394 -1.222 2.312 1.00 0.00 H new HETATM 0 H242 TOT A 9 5.705 -3.515 2.301 1.00 0.00 H new HETATM 0 H241 TOT A 9 6.672 -4.256 1.042 1.00 0.00 H new HETATM 0 H232 TOT A 9 5.157 -3.536 -0.697 1.00 0.00 H new HETATM 0 H231 TOT A 9 4.351 -2.395 0.361 1.00 0.00 H new HETATM 0 H222 TOT A 9 3.848 -4.419 1.870 1.00 0.00 H new HETATM 0 H221 TOT A 9 4.347 -5.411 0.514 1.00 0.00 H new HETATM 0 H8 TOT A 9 -2.108 -4.238 -1.098 1.00 0.00 H new HETATM 0 H63 TOT A 9 -4.194 -2.809 -1.279 1.00 0.00 H new HETATM 0 H62 TOT A 9 -4.347 -4.580 -1.372 1.00 0.00 H new HETATM 0 H61 TOT A 9 -5.699 -3.602 -0.755 1.00 0.00 H new HETATM 0 H50 TOT A 9 3.186 4.513 -0.271 1.00 0.00 H new HETATM 0 H49 TOT A 9 1.090 4.602 -1.583 1.00 0.00 H new HETATM 0 H46 TOT A 9 -2.257 5.845 1.775 1.00 0.00 H new HETATM 0 H45 TOT A 9 -2.049 6.415 4.197 1.00 0.00 H new HETATM 0 H44 TOT A 9 0.182 7.031 5.128 1.00 0.00 H new HETATM 0 H43 TOT A 9 2.211 6.697 3.733 1.00 0.00 H new HETATM 0 H4 TOT A 9 -6.848 -3.953 0.891 1.00 0.00 H new HETATM 0 H38 TOT A 9 -2.247 5.299 -0.036 1.00 0.00 H new HETATM 0 H34 TOT A 9 -5.135 5.177 -4.286 1.00 0.00 H new HETATM 0 H33 TOT A 9 -4.912 5.167 -6.761 1.00 0.00 H new HETATM 0 H32 TOT A 9 -2.671 4.819 -7.805 1.00 0.00 H new HETATM 0 H31 TOT A 9 -0.652 4.652 -6.353 1.00 0.00 H new HETATM 0 H3 TOT A 9 -8.007 -3.938 3.089 1.00 0.00 H new HETATM 0 H20 TOT A 9 2.087 -4.620 2.406 1.00 0.00 H new HETATM 0 H2 TOT A 9 -6.689 -3.662 5.192 1.00 0.00 H new HETATM 0 H19 TOT A 9 -0.349 -4.857 2.134 1.00 0.00 H new HETATM 0 H16 TOT A 9 -0.984 -4.088 -2.642 1.00 0.00 H new HETATM 0 H15 TOT A 9 0.495 -4.657 -4.569 1.00 0.00 H new HETATM 0 H14 TOT A 9 2.768 -5.587 -4.115 1.00 0.00 H new HETATM 0 H13 TOT A 9 3.859 -4.941 -1.954 1.00 0.00 H new HETATM 0 H1 TOT A 9 -4.216 -3.372 5.060 1.00 0.00 H new