USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 184 hydrogens (48 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 2 DT C7 :methyl 150:sc= -1.3 (180deg=-1.3) USER MOD Single : A 7 DA O3' : rot 180:sc= 0 USER MOD Single : B 2 DT C7 :methyl 150:sc= -0.562 (180deg=-0.562) USER MOD Single : B 7 DA O3' : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C1 TMS A 1 -6.698 3.235 8.832 0.20 0.00 C HETATM 2 O20 TMS A 1 -11.568 1.535 7.992 0.20 0.00 O HETATM 3 C20 TMS A 1 -11.129 0.806 9.129 0.20 0.00 C HETATM 4 O21 TMS A 1 -12.485 2.866 5.850 0.20 0.00 O HETATM 5 C21 TMS A 1 -12.642 1.707 5.080 0.20 0.00 C HETATM 6 O22 TMS A 1 -10.939 4.646 4.572 0.20 0.00 O HETATM 7 C22 TMS A 1 -10.177 5.603 3.850 0.20 0.00 C HETATM 8 C2 TMS A 1 -7.189 3.800 7.722 0.20 0.00 C HETATM 9 C3 TMS A 1 -5.325 3.454 9.342 0.20 0.00 C HETATM 10 C4 TMS A 1 -8.563 3.574 7.218 0.20 0.00 C HETATM 11 C5 TMS A 1 -4.482 4.382 8.701 0.20 0.00 C HETATM 12 C6 TMS A 1 -4.825 2.758 10.459 0.20 0.00 C HETATM 13 C7 TMS A 1 -9.395 2.647 7.873 0.20 0.00 C HETATM 14 C8 TMS A 1 -9.067 4.262 6.095 0.20 0.00 C HETATM 15 C9 TMS A 1 -3.173 4.611 9.161 0.20 0.00 C HETATM 16 C10 TMS A 1 -3.518 2.986 10.919 0.20 0.00 C HETATM 17 C11 TMS A 1 -10.704 2.406 7.422 0.20 0.00 C HETATM 18 C12 TMS A 1 -10.377 4.029 5.635 0.20 0.00 C HETATM 19 C13 TMS A 1 -2.671 3.912 10.281 0.20 0.00 C HETATM 20 C14 TMS A 1 -11.198 3.098 6.300 0.20 0.00 C HETATM 21 C15 TMS A 1 -1.293 4.126 10.794 0.20 0.00 C HETATM 22 N1 TMS A 1 -0.888 3.405 11.849 0.20 0.00 N HETATM 23 C16 TMS A 1 0.438 3.534 12.422 0.20 0.00 C HETATM 24 O1 TMS A 1 -0.553 4.946 10.251 0.20 0.00 O HETATM 25 C17 TMS A 1 1.130 2.244 12.637 0.20 0.00 C HETATM 26 C18 TMS A 1 1.790 1.884 11.363 0.20 0.00 C HETATM 27 O2 TMS A 1 0.656 1.481 10.591 0.20 0.00 O HETATM 0 HLB TMS A 1 2.516 1.081 11.484 0.20 0.00 H new HETATM 0 HLA TMS A 1 2.318 2.726 10.916 0.20 0.00 H new HETATM 0 HKB TMS A 1 1.863 2.330 13.439 0.20 0.00 H new HETATM 0 HKA TMS A 1 0.421 1.472 12.934 0.20 0.00 H new HETATM 0 HJB TMS A 1 0.361 4.056 13.376 0.20 0.00 H new HETATM 0 HJA TMS A 1 1.047 4.156 11.766 0.20 0.00 H new HETATM 0 HGC TMS A 1 -10.258 0.207 8.863 0.20 0.00 H new HETATM 0 HGB TMS A 1 -10.862 1.500 9.926 0.20 0.00 H new HETATM 0 HGA TMS A 1 -11.929 0.151 9.472 0.20 0.00 H new HETATM 0 HFC TMS A 1 -9.888 6.416 4.516 0.20 0.00 H new HETATM 0 HFB TMS A 1 -9.282 5.128 3.448 0.20 0.00 H new HETATM 0 HFA TMS A 1 -10.775 6.001 3.030 0.20 0.00 H new HETATM 0 HE3 TMS A 1 -6.538 4.466 7.155 0.20 0.00 H new HETATM 0 HE2 TMS A 1 -7.351 2.570 9.397 0.20 0.00 H new HETATM 0 HD9 TMS A 1 -3.152 2.436 11.786 0.20 0.00 H new HETATM 0 HD8 TMS A 1 -2.540 5.335 8.648 0.20 0.00 H new HETATM 0 HC5 TMS A 1 -5.459 2.035 10.972 0.20 0.00 H new HETATM 0 HC4 TMS A 1 -4.850 4.932 7.835 0.20 0.00 H new HETATM 0 HB7 TMS A 1 -8.435 4.983 5.577 0.20 0.00 H new HETATM 0 HB6 TMS A 1 -9.019 2.108 8.743 0.20 0.00 H new HETATM 0 H1C TMS A 1 -12.008 1.769 4.195 0.20 0.00 H new HETATM 0 H1B TMS A 1 -12.356 0.836 5.670 0.20 0.00 H new HETATM 0 H1A TMS A 1 -13.684 1.612 4.774 0.20 0.00 H new HETATM 0 H1 TMS A 1 -1.539 2.739 12.265 0.20 0.00 H new ATOM 52 P DT A 2 0.352 0.035 10.421 0.20 0.00 P ATOM 53 OP1 DT A 2 0.744 -0.356 9.043 0.20 0.00 O ATOM 54 OP2 DT A 2 0.910 -0.709 11.580 0.20 0.00 O ATOM 55 O5' DT A 2 -1.239 -0.030 10.502 0.20 0.00 O ATOM 56 C5' DT A 2 -1.916 -0.072 11.761 0.20 0.00 C ATOM 57 C4' DT A 2 -3.253 -0.759 11.608 0.20 0.00 C ATOM 58 O4' DT A 2 -4.120 0.071 10.801 0.20 0.00 O ATOM 59 C3' DT A 2 -3.199 -2.104 10.889 0.20 0.00 C ATOM 60 O3' DT A 2 -4.271 -2.950 11.322 0.20 0.00 O ATOM 61 C2' DT A 2 -3.375 -1.711 9.435 0.20 0.00 C ATOM 62 C1' DT A 2 -4.321 -0.520 9.522 0.20 0.00 C ATOM 63 N1 DT A 2 -4.089 0.522 8.502 0.20 0.00 N ATOM 64 C2 DT A 2 -5.111 0.814 7.627 0.20 0.00 C ATOM 65 O2 DT A 2 -6.192 0.252 7.651 0.20 0.00 O ATOM 66 N3 DT A 2 -4.821 1.795 6.716 0.20 0.00 N ATOM 67 C4 DT A 2 -3.641 2.498 6.595 0.20 0.00 C ATOM 68 O4 DT A 2 -3.540 3.376 5.743 0.20 0.00 O ATOM 69 C5 DT A 2 -2.609 2.137 7.541 0.20 0.00 C ATOM 70 C7 DT A 2 -1.285 2.831 7.468 0.20 0.00 C ATOM 71 C6 DT A 2 -2.878 1.179 8.439 0.20 0.00 C ATOM 0 H5' DT A 2 -2.059 0.940 12.140 0.20 0.00 H new ATOM 0 H5'' DT A 2 -1.307 -0.603 12.493 0.20 0.00 H new ATOM 0 H4' DT A 2 -3.605 -0.921 12.627 0.20 0.00 H new ATOM 0 H3' DT A 2 -2.283 -2.664 11.078 0.20 0.00 H new ATOM 0 H2' DT A 2 -2.426 -1.441 8.971 0.20 0.00 H new ATOM 0 H2'' DT A 2 -3.800 -2.523 8.845 0.20 0.00 H new ATOM 0 H1' DT A 2 -5.332 -0.893 9.356 0.20 0.00 H new ATOM 0 H3 DT A 2 -5.560 2.032 6.054 0.20 0.00 H new ATOM 0 H71 DT A 2 -0.843 2.878 8.463 0.20 0.00 H new ATOM 0 H72 DT A 2 -0.621 2.279 6.802 0.20 0.00 H new ATOM 0 H73 DT A 2 -1.425 3.842 7.085 0.20 0.00 H new ATOM 0 H6 DT A 2 -2.109 0.908 9.148 0.20 0.00 H new ATOM 84 P DG A 3 -4.360 -4.464 10.787 0.20 0.00 P ATOM 85 OP1 DG A 3 -5.495 -5.133 11.472 0.20 0.00 O ATOM 86 OP2 DG A 3 -2.998 -5.050 10.881 0.20 0.00 O ATOM 87 O5' DG A 3 -4.723 -4.311 9.242 0.20 0.00 O ATOM 88 C5' DG A 3 -6.018 -3.870 8.830 0.20 0.00 C ATOM 89 C4' DG A 3 -6.200 -4.089 7.346 0.20 0.00 C ATOM 90 O4' DG A 3 -5.997 -2.827 6.665 0.20 0.00 O ATOM 91 C3' DG A 3 -5.227 -5.087 6.704 0.20 0.00 C ATOM 92 O3' DG A 3 -5.963 -6.064 5.955 0.20 0.00 O ATOM 93 C2' DG A 3 -4.363 -4.227 5.792 0.20 0.00 C ATOM 94 C1' DG A 3 -5.269 -3.059 5.479 0.20 0.00 C ATOM 95 N9 DG A 3 -4.576 -1.826 5.120 0.20 0.00 N ATOM 96 C8 DG A 3 -3.438 -1.315 5.695 0.20 0.00 C ATOM 97 N7 DG A 3 -3.049 -0.192 5.159 0.20 0.00 N ATOM 98 C5 DG A 3 -3.987 0.054 4.165 0.20 0.00 C ATOM 99 C6 DG A 3 -4.088 1.125 3.243 0.20 0.00 C ATOM 100 O6 DG A 3 -3.346 2.105 3.116 0.20 0.00 O ATOM 101 N1 DG A 3 -5.191 0.980 2.410 0.20 0.00 N ATOM 102 C2 DG A 3 -6.084 -0.061 2.457 0.20 0.00 C ATOM 103 N2 DG A 3 -7.085 -0.024 1.572 0.20 0.00 N ATOM 104 N3 DG A 3 -6.003 -1.065 3.312 0.20 0.00 N ATOM 105 C4 DG A 3 -4.937 -0.945 4.130 0.20 0.00 C ATOM 0 H5' DG A 3 -6.142 -2.813 9.066 0.20 0.00 H new ATOM 0 H5'' DG A 3 -6.786 -4.412 9.381 0.20 0.00 H new ATOM 0 H4' DG A 3 -7.204 -4.500 7.241 0.20 0.00 H new ATOM 0 H3' DG A 3 -4.629 -5.638 7.429 0.20 0.00 H new ATOM 0 H2' DG A 3 -3.446 -3.907 6.287 0.20 0.00 H new ATOM 0 H2'' DG A 3 -4.068 -4.763 4.890 0.20 0.00 H new ATOM 0 H1' DG A 3 -5.875 -3.315 4.610 0.20 0.00 H new ATOM 0 H8 DG A 3 -2.917 -1.796 6.510 0.20 0.00 H new ATOM 0 H1 DG A 3 -5.349 1.704 1.709 0.20 0.00 H new ATOM 0 H21 DG A 3 -7.781 -0.770 1.558 0.20 0.00 H new ATOM 0 H22 DG A 3 -7.153 0.750 0.911 0.20 0.00 H new ATOM 117 P DC A 4 -5.194 -7.052 4.941 0.20 0.00 P ATOM 118 OP1 DC A 4 -5.847 -8.383 5.021 0.20 0.00 O ATOM 119 OP2 DC A 4 -3.733 -6.938 5.188 0.20 0.00 O ATOM 120 O5' DC A 4 -5.507 -6.436 3.504 0.20 0.00 O ATOM 121 C5' DC A 4 -6.847 -6.375 3.008 0.20 0.00 C ATOM 122 C4' DC A 4 -6.863 -5.833 1.597 0.20 0.00 C ATOM 123 O4' DC A 4 -6.273 -4.509 1.598 0.20 0.00 O ATOM 124 C3' DC A 4 -6.070 -6.645 0.571 0.20 0.00 C ATOM 125 O3' DC A 4 -6.744 -6.632 -0.694 0.20 0.00 O ATOM 126 C2' DC A 4 -4.746 -5.905 0.490 0.20 0.00 C ATOM 127 C1' DC A 4 -5.169 -4.465 0.710 0.20 0.00 C ATOM 128 N1 DC A 4 -4.138 -3.605 1.315 0.20 0.00 N ATOM 129 C2 DC A 4 -3.866 -2.365 0.730 0.20 0.00 C ATOM 130 O2 DC A 4 -4.502 -2.023 -0.277 0.20 0.00 O ATOM 131 N3 DC A 4 -2.919 -1.569 1.277 0.20 0.00 N ATOM 132 C4 DC A 4 -2.258 -1.971 2.365 0.20 0.00 C ATOM 133 N4 DC A 4 -1.336 -1.151 2.871 0.20 0.00 N ATOM 134 C5 DC A 4 -2.515 -3.229 2.982 0.20 0.00 C ATOM 135 C6 DC A 4 -3.455 -4.007 2.429 0.20 0.00 C ATOM 0 H5' DC A 4 -7.452 -5.740 3.655 0.20 0.00 H new ATOM 0 H5'' DC A 4 -7.294 -7.369 3.028 0.20 0.00 H new ATOM 0 H4' DC A 4 -7.912 -5.860 1.302 0.20 0.00 H new ATOM 0 H3' DC A 4 -5.951 -7.694 0.842 0.20 0.00 H new ATOM 0 H2' DC A 4 -4.043 -6.244 1.251 0.20 0.00 H new ATOM 0 H2'' DC A 4 -4.261 -6.044 -0.476 0.20 0.00 H new ATOM 0 H1' DC A 4 -5.388 -4.032 -0.266 0.20 0.00 H new ATOM 0 H41 DC A 4 -0.811 -1.424 3.702 0.20 0.00 H new ATOM 0 H42 DC A 4 -1.156 -0.250 2.427 0.20 0.00 H new ATOM 0 H5 DC A 4 -1.973 -3.543 3.862 0.20 0.00 H new ATOM 0 H6 DC A 4 -3.677 -4.967 2.870 0.20 0.00 H new ATOM 147 P DG A 5 -6.083 -7.363 -1.966 0.20 0.00 P ATOM 148 OP1 DG A 5 -7.187 -7.996 -2.730 0.20 0.00 O ATOM 149 OP2 DG A 5 -4.942 -8.195 -1.503 0.20 0.00 O ATOM 150 O5' DG A 5 -5.502 -6.165 -2.843 0.20 0.00 O ATOM 151 C5' DG A 5 -6.281 -4.991 -3.092 0.20 0.00 C ATOM 152 C4' DG A 5 -5.654 -4.166 -4.192 0.20 0.00 C ATOM 153 O4' DG A 5 -4.758 -3.195 -3.596 0.20 0.00 O ATOM 154 C3' DG A 5 -4.813 -4.949 -5.204 0.20 0.00 C ATOM 155 O3' DG A 5 -5.008 -4.413 -6.520 0.20 0.00 O ATOM 156 C2' DG A 5 -3.391 -4.719 -4.724 0.20 0.00 C ATOM 157 C1' DG A 5 -3.470 -3.311 -4.174 0.20 0.00 C ATOM 158 N9 DG A 5 -2.483 -3.002 -3.143 0.20 0.00 N ATOM 159 C8 DG A 5 -2.195 -3.742 -2.023 0.20 0.00 C ATOM 160 N7 DG A 5 -1.260 -3.214 -1.283 0.20 0.00 N ATOM 161 C5 DG A 5 -0.907 -2.052 -1.956 0.20 0.00 C ATOM 162 C6 DG A 5 0.057 -1.061 -1.637 0.20 0.00 C ATOM 163 O6 DG A 5 0.817 -1.010 -0.664 0.20 0.00 O ATOM 164 N1 DG A 5 0.087 -0.051 -2.593 0.20 0.00 N ATOM 165 C2 DG A 5 -0.706 -0.001 -3.712 0.20 0.00 C ATOM 166 N2 DG A 5 -0.529 1.052 -4.516 0.20 0.00 N ATOM 167 N3 DG A 5 -1.607 -0.916 -4.021 0.20 0.00 N ATOM 168 C4 DG A 5 -1.654 -1.907 -3.106 0.20 0.00 C ATOM 0 H5' DG A 5 -6.356 -4.397 -2.181 0.20 0.00 H new ATOM 0 H5'' DG A 5 -7.296 -5.273 -3.374 0.20 0.00 H new ATOM 0 H4' DG A 5 -6.498 -3.732 -4.728 0.20 0.00 H new ATOM 0 H3' DG A 5 -5.069 -6.007 -5.265 0.20 0.00 H new ATOM 0 H2' DG A 5 -3.096 -5.439 -3.961 0.20 0.00 H new ATOM 0 H2'' DG A 5 -2.668 -4.800 -5.536 0.20 0.00 H new ATOM 0 H1' DG A 5 -3.273 -2.618 -4.992 0.20 0.00 H new ATOM 0 H8 DG A 5 -2.693 -4.669 -1.779 0.20 0.00 H new ATOM 0 H1 DG A 5 0.750 0.711 -2.451 0.20 0.00 H new ATOM 0 H21 DG A 5 -1.088 1.146 -5.364 0.20 0.00 H new ATOM 0 H22 DG A 5 0.165 1.761 -4.282 0.20 0.00 H new ATOM 180 P DC A 6 -4.149 -4.982 -7.757 0.20 0.00 P ATOM 181 OP1 DC A 6 -5.091 -5.173 -8.889 0.20 0.00 O ATOM 182 OP2 DC A 6 -3.324 -6.126 -7.291 0.20 0.00 O ATOM 183 O5' DC A 6 -3.172 -3.779 -8.130 0.20 0.00 O ATOM 184 C5' DC A 6 -3.677 -2.577 -8.715 0.20 0.00 C ATOM 185 C4' DC A 6 -2.540 -1.654 -9.091 0.20 0.00 C ATOM 186 O4' DC A 6 -1.754 -1.373 -7.906 0.20 0.00 O ATOM 187 C3' DC A 6 -1.557 -2.213 -10.121 0.20 0.00 C ATOM 188 O3' DC A 6 -1.090 -1.161 -10.974 0.20 0.00 O ATOM 189 C2' DC A 6 -0.431 -2.763 -9.263 0.20 0.00 C ATOM 190 C1' DC A 6 -0.413 -1.797 -8.093 0.20 0.00 C ATOM 191 N1 DC A 6 0.058 -2.379 -6.826 0.20 0.00 N ATOM 192 C2 DC A 6 1.101 -1.752 -6.140 0.20 0.00 C ATOM 193 O2 DC A 6 1.603 -0.724 -6.618 0.20 0.00 O ATOM 194 N3 DC A 6 1.538 -2.282 -4.975 0.20 0.00 N ATOM 195 C4 DC A 6 0.972 -3.390 -4.493 0.20 0.00 C ATOM 196 N4 DC A 6 1.433 -3.874 -3.339 0.20 0.00 N ATOM 197 C5 DC A 6 -0.092 -4.050 -5.172 0.20 0.00 C ATOM 198 C6 DC A 6 -0.514 -3.515 -6.324 0.20 0.00 C ATOM 0 H5' DC A 6 -4.343 -2.076 -8.013 0.20 0.00 H new ATOM 0 H5'' DC A 6 -4.267 -2.816 -9.600 0.20 0.00 H new ATOM 0 H4' DC A 6 -3.023 -0.781 -9.530 0.20 0.00 H new ATOM 0 H3' DC A 6 -1.991 -2.967 -10.778 0.20 0.00 H new ATOM 0 H2' DC A 6 -0.627 -3.786 -8.942 0.20 0.00 H new ATOM 0 H2'' DC A 6 0.519 -2.773 -9.797 0.20 0.00 H new ATOM 0 H1' DC A 6 0.284 -0.995 -8.335 0.20 0.00 H new ATOM 0 H41 DC A 6 1.024 -4.719 -2.941 0.20 0.00 H new ATOM 0 H42 DC A 6 2.195 -3.399 -2.855 0.20 0.00 H new ATOM 0 H5 DC A 6 -0.541 -4.947 -4.773 0.20 0.00 H new ATOM 0 H6 DC A 6 -1.319 -3.988 -6.866 0.20 0.00 H new ATOM 210 P DA A 7 0.039 -1.465 -12.081 0.20 0.00 P ATOM 211 OP1 DA A 7 -0.238 -0.584 -13.244 0.20 0.00 O ATOM 212 OP2 DA A 7 0.131 -2.934 -12.280 0.20 0.00 O ATOM 213 O5' DA A 7 1.390 -0.967 -11.398 0.20 0.00 O ATOM 214 C5' DA A 7 1.472 0.320 -10.780 0.20 0.00 C ATOM 215 C4' DA A 7 2.890 0.842 -10.838 0.20 0.00 C ATOM 216 O4' DA A 7 3.529 0.601 -9.563 0.20 0.00 O ATOM 217 C3' DA A 7 3.790 0.180 -11.880 0.20 0.00 C ATOM 218 O3' DA A 7 4.768 1.101 -12.370 0.20 0.00 O ATOM 219 C2' DA A 7 4.457 -0.939 -11.104 0.20 0.00 C ATOM 220 C1' DA A 7 4.540 -0.389 -9.687 0.20 0.00 C ATOM 221 N9 DA A 7 4.312 -1.391 -8.648 0.20 0.00 N ATOM 222 C8 DA A 7 3.324 -2.343 -8.614 0.20 0.00 C ATOM 223 N7 DA A 7 3.364 -3.109 -7.551 0.20 0.00 N ATOM 224 C5 DA A 7 4.452 -2.628 -6.835 0.20 0.00 C ATOM 225 C6 DA A 7 5.023 -3.013 -5.611 0.20 0.00 C ATOM 226 N6 DA A 7 4.558 -4.013 -4.860 0.20 0.00 N ATOM 227 N1 DA A 7 6.104 -2.328 -5.177 0.20 0.00 N ATOM 228 C2 DA A 7 6.570 -1.323 -5.932 0.20 0.00 C ATOM 229 N3 DA A 7 6.119 -0.867 -7.099 0.20 0.00 N ATOM 230 C4 DA A 7 5.045 -1.570 -7.500 0.20 0.00 C ATOM 0 H5' DA A 7 1.144 0.254 -9.743 0.20 0.00 H new ATOM 0 H5'' DA A 7 0.801 1.016 -11.283 0.20 0.00 H new ATOM 0 H4' DA A 7 2.786 1.894 -11.103 0.20 0.00 H new ATOM 0 H3' DA A 7 3.241 -0.169 -12.754 0.20 0.00 H new ATOM 0 H2' DA A 7 3.873 -1.859 -11.144 0.20 0.00 H new ATOM 0 H2'' DA A 7 5.445 -1.171 -11.503 0.20 0.00 H new ATOM 0 HO3' DA A 7 5.334 0.655 -13.034 0.20 0.00 H new ATOM 0 H1' DA A 7 5.550 -0.006 -9.542 0.20 0.00 H new ATOM 0 H8 DA A 7 2.582 -2.451 -9.391 0.20 0.00 H new ATOM 0 H61 DA A 7 5.017 -4.245 -3.979 0.20 0.00 H new ATOM 0 H62 DA A 7 3.744 -4.545 -5.167 0.20 0.00 H new ATOM 0 H2 DA A 7 7.435 -0.810 -5.537 0.20 0.00 H new TER 243 DA A 7 HETATM 244 C1 TMS B 1 9.829 -3.749 -4.792 0.20 0.00 C HETATM 245 O20 TMS B 1 6.829 -3.110 -10.138 0.20 0.00 O HETATM 246 C20 TMS B 1 5.890 -4.151 -9.913 0.20 0.00 C HETATM 247 O21 TMS B 1 8.563 -1.135 -10.660 0.20 0.00 O HETATM 248 C21 TMS B 1 7.966 0.129 -10.582 0.20 0.00 C HETATM 249 O22 TMS B 1 10.466 -0.469 -8.886 0.20 0.00 O HETATM 250 C22 TMS B 1 11.496 -0.067 -7.994 0.20 0.00 C HETATM 251 C2 TMS B 1 8.891 -3.959 -5.724 0.20 0.00 C HETATM 252 C3 TMS B 1 9.913 -4.485 -3.509 0.20 0.00 C HETATM 253 C4 TMS B 1 8.819 -3.215 -7.003 0.20 0.00 C HETATM 254 C5 TMS B 1 8.999 -5.520 -3.234 0.20 0.00 C HETATM 255 C6 TMS B 1 10.889 -4.181 -2.541 0.20 0.00 C HETATM 256 C7 TMS B 1 7.830 -3.547 -7.949 0.20 0.00 C HETATM 257 C8 TMS B 1 9.721 -2.173 -7.303 0.20 0.00 C HETATM 258 C9 TMS B 1 9.056 -6.235 -2.024 0.20 0.00 C HETATM 259 C10 TMS B 1 10.947 -4.895 -1.332 0.20 0.00 C HETATM 260 C11 TMS B 1 7.740 -2.855 -9.171 0.20 0.00 C HETATM 261 C12 TMS B 1 9.639 -1.476 -8.522 0.20 0.00 C HETATM 262 C13 TMS B 1 10.036 -5.930 -1.052 0.20 0.00 C HETATM 263 C14 TMS B 1 8.646 -1.817 -9.460 0.20 0.00 C HETATM 264 C15 TMS B 1 10.127 -6.662 0.239 0.20 0.00 C HETATM 265 N1 TMS B 1 11.074 -6.292 1.113 0.20 0.00 N HETATM 266 C16 TMS B 1 11.247 -6.940 2.400 0.20 0.00 C HETATM 267 O1 TMS B 1 9.346 -7.581 0.483 0.20 0.00 O HETATM 268 C17 TMS B 1 12.584 -6.751 3.000 0.20 0.00 C HETATM 269 C18 TMS B 1 12.550 -5.466 3.728 0.20 0.00 C HETATM 270 O2 TMS B 1 13.618 -4.783 3.072 0.20 0.00 O HETATM 0 HLB TMS B 1 12.727 -5.587 4.797 0.20 0.00 H new HETATM 0 HLA TMS B 1 11.596 -4.950 3.619 0.20 0.00 H new HETATM 0 HKB TMS B 1 12.823 -7.572 3.676 0.20 0.00 H new HETATM 0 HKA TMS B 1 13.355 -6.738 2.229 0.20 0.00 H new HETATM 0 HJB TMS B 1 11.061 -8.008 2.284 0.20 0.00 H new HETATM 0 HJA TMS B 1 10.495 -6.558 3.090 0.20 0.00 H new HETATM 0 HGC TMS B 1 6.419 -5.093 -9.768 0.20 0.00 H new HETATM 0 HGB TMS B 1 5.302 -3.924 -9.024 0.20 0.00 H new HETATM 0 HGA TMS B 1 5.227 -4.236 -10.774 0.20 0.00 H new HETATM 0 HFC TMS B 1 11.054 0.268 -7.056 0.20 0.00 H new HETATM 0 HFB TMS B 1 12.160 -0.910 -7.802 0.20 0.00 H new HETATM 0 HFA TMS B 1 12.065 0.749 -8.439 0.20 0.00 H new HETATM 0 HE3 TMS B 1 8.137 -4.722 -5.530 0.20 0.00 H new HETATM 0 HE2 TMS B 1 10.581 -2.985 -4.990 0.20 0.00 H new HETATM 0 HD9 TMS B 1 11.712 -4.642 -0.598 0.20 0.00 H new HETATM 0 HD8 TMS B 1 8.337 -7.032 -1.834 0.20 0.00 H new HETATM 0 HC5 TMS B 1 11.607 -3.383 -2.731 0.20 0.00 H new HETATM 0 HC4 TMS B 1 8.235 -5.771 -3.970 0.20 0.00 H new HETATM 0 HB7 TMS B 1 10.492 -1.904 -6.581 0.20 0.00 H new HETATM 0 HB6 TMS B 1 7.126 -4.350 -7.732 0.20 0.00 H new HETATM 0 H1C TMS B 1 6.947 0.028 -10.210 0.20 0.00 H new HETATM 0 H1B TMS B 1 8.539 0.761 -9.903 0.20 0.00 H new HETATM 0 H1A TMS B 1 7.947 0.584 -11.572 0.20 0.00 H new HETATM 0 H1 TMS B 1 11.698 -5.524 0.863 0.20 0.00 H new ATOM 295 P DT B 2 13.763 -3.312 3.234 0.20 0.00 P ATOM 296 OP1 DT B 2 14.864 -2.861 2.346 0.20 0.00 O ATOM 297 OP2 DT B 2 13.824 -3.011 4.687 0.20 0.00 O ATOM 298 O5' DT B 2 12.397 -2.722 2.662 0.20 0.00 O ATOM 299 C5' DT B 2 11.934 -3.068 1.354 0.20 0.00 C ATOM 300 C4' DT B 2 11.958 -1.855 0.453 0.20 0.00 C ATOM 301 O4' DT B 2 11.214 -2.157 -0.752 0.20 0.00 O ATOM 302 C3' DT B 2 11.306 -0.601 1.034 0.20 0.00 C ATOM 303 O3' DT B 2 11.951 0.574 0.526 0.20 0.00 O ATOM 304 C2' DT B 2 9.878 -0.696 0.532 0.20 0.00 C ATOM 305 C1' DT B 2 10.051 -1.343 -0.833 0.20 0.00 C ATOM 306 N1 DT B 2 8.925 -2.203 -1.250 0.20 0.00 N ATOM 307 C2 DT B 2 8.349 -1.972 -2.479 0.20 0.00 C ATOM 308 O2 DT B 2 8.725 -1.096 -3.238 0.20 0.00 O ATOM 309 N3 DT B 2 7.312 -2.810 -2.790 0.20 0.00 N ATOM 310 C4 DT B 2 6.805 -3.832 -2.015 0.20 0.00 C ATOM 311 O4 DT B 2 5.873 -4.510 -2.435 0.20 0.00 O ATOM 312 C5 DT B 2 7.454 -4.019 -0.738 0.20 0.00 C ATOM 313 C7 DT B 2 6.963 -5.101 0.173 0.20 0.00 C ATOM 314 C6 DT B 2 8.472 -3.207 -0.419 0.20 0.00 C ATOM 0 H5' DT B 2 10.921 -3.466 1.413 0.20 0.00 H new ATOM 0 H5'' DT B 2 12.562 -3.854 0.934 0.20 0.00 H new ATOM 0 H4' DT B 2 13.015 -1.644 0.294 0.20 0.00 H new ATOM 0 H3' DT B 2 11.372 -0.536 2.120 0.20 0.00 H new ATOM 0 H2' DT B 2 9.255 -1.301 1.192 0.20 0.00 H new ATOM 0 H2'' DT B 2 9.407 0.284 0.460 0.20 0.00 H new ATOM 0 H1' DT B 2 10.115 -0.543 -1.571 0.20 0.00 H new ATOM 0 H3 DT B 2 6.865 -2.662 -3.695 0.20 0.00 H new ATOM 0 H71 DT B 2 7.791 -5.471 0.778 0.20 0.00 H new ATOM 0 H72 DT B 2 6.186 -4.703 0.825 0.20 0.00 H new ATOM 0 H73 DT B 2 6.554 -5.919 -0.421 0.20 0.00 H new ATOM 0 H6 DT B 2 8.961 -3.345 0.534 0.20 0.00 H new ATOM 327 P DG B 3 11.416 2.029 0.955 0.20 0.00 P ATOM 328 OP1 DG B 3 12.540 2.983 0.772 0.20 0.00 O ATOM 329 OP2 DG B 3 10.757 1.919 2.282 0.20 0.00 O ATOM 330 O5' DG B 3 10.298 2.365 -0.131 0.20 0.00 O ATOM 331 C5' DG B 3 10.644 2.577 -1.501 0.20 0.00 C ATOM 332 C4' DG B 3 9.484 3.198 -2.245 0.20 0.00 C ATOM 333 O4' DG B 3 8.590 2.142 -2.677 0.20 0.00 O ATOM 334 C3' DG B 3 8.629 4.173 -1.429 0.20 0.00 C ATOM 335 O3' DG B 3 8.317 5.329 -2.219 0.20 0.00 O ATOM 336 C2' DG B 3 7.377 3.372 -1.114 0.20 0.00 C ATOM 337 C1' DG B 3 7.261 2.478 -2.329 0.20 0.00 C ATOM 338 N9 DG B 3 6.522 1.239 -2.109 0.20 0.00 N ATOM 339 C8 DG B 3 6.652 0.372 -1.052 0.20 0.00 C ATOM 340 N7 DG B 3 5.847 -0.652 -1.125 0.20 0.00 N ATOM 341 C5 DG B 3 5.141 -0.449 -2.303 0.20 0.00 C ATOM 342 C6 DG B 3 4.125 -1.229 -2.912 0.20 0.00 C ATOM 343 O6 DG B 3 3.629 -2.291 -2.521 0.20 0.00 O ATOM 344 N1 DG B 3 3.683 -0.656 -4.099 0.20 0.00 N ATOM 345 C2 DG B 3 4.159 0.515 -4.635 0.20 0.00 C ATOM 346 N2 DG B 3 3.609 0.904 -5.790 0.20 0.00 N ATOM 347 N3 DG B 3 5.105 1.251 -4.079 0.20 0.00 N ATOM 348 C4 DG B 3 5.548 0.713 -2.923 0.20 0.00 C ATOM 0 H5' DG B 3 10.917 1.629 -1.965 0.20 0.00 H new ATOM 0 H5'' DG B 3 11.517 3.227 -1.566 0.20 0.00 H new ATOM 0 H4' DG B 3 9.940 3.761 -3.059 0.20 0.00 H new ATOM 0 H3' DG B 3 9.125 4.540 -0.530 0.20 0.00 H new ATOM 0 H2' DG B 3 7.481 2.798 -0.193 0.20 0.00 H new ATOM 0 H2'' DG B 3 6.503 4.012 -0.993 0.20 0.00 H new ATOM 0 H1' DG B 3 6.707 3.016 -3.098 0.20 0.00 H new ATOM 0 H8 DG B 3 7.350 0.523 -0.242 0.20 0.00 H new ATOM 0 H1 DG B 3 2.948 -1.143 -4.612 0.20 0.00 H new ATOM 0 H21 DG B 3 3.920 1.766 -6.238 0.20 0.00 H new ATOM 0 H22 DG B 3 2.878 0.339 -6.223 0.20 0.00 H new ATOM 360 P DC B 4 7.298 6.440 -1.655 0.20 0.00 P ATOM 361 OP1 DC B 4 7.853 7.778 -1.983 0.20 0.00 O ATOM 362 OP2 DC B 4 6.979 6.107 -0.242 0.20 0.00 O ATOM 363 O5' DC B 4 5.978 6.224 -2.523 0.20 0.00 O ATOM 364 C5' DC B 4 5.953 6.551 -3.914 0.20 0.00 C ATOM 365 C4' DC B 4 4.556 6.390 -4.467 0.20 0.00 C ATOM 366 O4' DC B 4 4.123 5.024 -4.251 0.20 0.00 O ATOM 367 C3' DC B 4 3.490 7.275 -3.817 0.20 0.00 C ATOM 368 O3' DC B 4 2.538 7.699 -4.802 0.20 0.00 O ATOM 369 C2' DC B 4 2.848 6.354 -2.796 0.20 0.00 C ATOM 370 C1' DC B 4 2.931 5.003 -3.482 0.20 0.00 C ATOM 371 N1 DC B 4 3.003 3.853 -2.568 0.20 0.00 N ATOM 372 C2 DC B 4 2.110 2.794 -2.745 0.20 0.00 C ATOM 373 O2 DC B 4 1.284 2.854 -3.666 0.20 0.00 O ATOM 374 N3 DC B 4 2.168 1.733 -1.909 0.20 0.00 N ATOM 375 C4 DC B 4 3.073 1.705 -0.930 0.20 0.00 C ATOM 376 N4 DC B 4 3.097 0.635 -0.134 0.20 0.00 N ATOM 377 C5 DC B 4 3.996 2.771 -0.725 0.20 0.00 C ATOM 378 C6 DC B 4 3.926 3.815 -1.560 0.20 0.00 C ATOM 0 H5' DC B 4 6.643 5.906 -4.458 0.20 0.00 H new ATOM 0 H5'' DC B 4 6.293 7.576 -4.059 0.20 0.00 H new ATOM 0 H4' DC B 4 4.635 6.678 -5.515 0.20 0.00 H new ATOM 0 H3' DC B 4 3.889 8.185 -3.368 0.20 0.00 H new ATOM 0 H2' DC B 4 3.384 6.362 -1.847 0.20 0.00 H new ATOM 0 H2'' DC B 4 1.818 6.639 -2.582 0.20 0.00 H new ATOM 0 H1' DC B 4 2.019 4.868 -4.063 0.20 0.00 H new ATOM 0 H41 DC B 4 3.776 0.579 0.625 0.20 0.00 H new ATOM 0 H42 DC B 4 2.437 -0.128 -0.285 0.20 0.00 H new ATOM 0 H5 DC B 4 4.723 2.738 0.073 0.20 0.00 H new ATOM 0 H6 DC B 4 4.610 4.641 -1.435 0.20 0.00 H new ATOM 390 P DG B 5 1.238 8.536 -4.356 0.20 0.00 P ATOM 391 OP1 DG B 5 0.945 9.503 -5.445 0.20 0.00 O ATOM 392 OP2 DG B 5 1.437 9.033 -2.970 0.20 0.00 O ATOM 393 O5' DG B 5 0.070 7.451 -4.335 0.20 0.00 O ATOM 394 C5' DG B 5 -0.111 6.545 -5.426 0.20 0.00 C ATOM 395 C4' DG B 5 -1.474 5.896 -5.351 0.20 0.00 C ATOM 396 O4' DG B 5 -1.372 4.684 -4.561 0.20 0.00 O ATOM 397 C3' DG B 5 -2.567 6.740 -4.690 0.20 0.00 C ATOM 398 O3' DG B 5 -3.806 6.572 -5.394 0.20 0.00 O ATOM 399 C2' DG B 5 -2.652 6.167 -3.286 0.20 0.00 C ATOM 400 C1' DG B 5 -2.333 4.706 -3.521 0.20 0.00 C ATOM 401 N9 DG B 5 -1.766 4.012 -2.368 0.20 0.00 N ATOM 402 C8 DG B 5 -0.689 4.403 -1.612 0.20 0.00 C ATOM 403 N7 DG B 5 -0.415 3.577 -0.639 0.20 0.00 N ATOM 404 C5 DG B 5 -1.371 2.577 -0.761 0.20 0.00 C ATOM 405 C6 DG B 5 -1.582 1.407 0.014 0.20 0.00 C ATOM 406 O6 DG B 5 -0.946 1.006 0.996 0.20 0.00 O ATOM 407 N1 DG B 5 -2.662 0.669 -0.458 0.20 0.00 N ATOM 408 C2 DG B 5 -3.442 1.013 -1.534 0.20 0.00 C ATOM 409 N2 DG B 5 -4.439 0.175 -1.835 0.20 0.00 N ATOM 410 N3 DG B 5 -3.258 2.100 -2.263 0.20 0.00 N ATOM 411 C4 DG B 5 -2.212 2.831 -1.824 0.20 0.00 C ATOM 0 H5' DG B 5 0.665 5.780 -5.404 0.20 0.00 H new ATOM 0 H5'' DG B 5 -0.006 7.078 -6.371 0.20 0.00 H new ATOM 0 H4' DG B 5 -1.763 5.734 -6.389 0.20 0.00 H new ATOM 0 H3' DG B 5 -2.357 7.810 -4.692 0.20 0.00 H new ATOM 0 H2' DG B 5 -1.938 6.637 -2.610 0.20 0.00 H new ATOM 0 H2'' DG B 5 -3.641 6.303 -2.849 0.20 0.00 H new ATOM 0 H1' DG B 5 -3.265 4.190 -3.750 0.20 0.00 H new ATOM 0 H8 DG B 5 -0.125 5.304 -1.803 0.20 0.00 H new ATOM 0 H1 DG B 5 -2.892 -0.195 0.033 0.20 0.00 H new ATOM 0 H21 DG B 5 -5.054 0.376 -2.624 0.20 0.00 H new ATOM 0 H22 DG B 5 -4.585 -0.665 -1.276 0.20 0.00 H new ATOM 423 P DC B 6 -5.143 7.285 -4.852 0.20 0.00 P ATOM 424 OP1 DC B 6 -5.824 7.921 -6.009 0.20 0.00 O ATOM 425 OP2 DC B 6 -4.786 8.111 -3.670 0.20 0.00 O ATOM 426 O5' DC B 6 -6.046 6.071 -4.352 0.20 0.00 O ATOM 427 C5' DC B 6 -6.514 5.079 -5.269 0.20 0.00 C ATOM 428 C4' DC B 6 -7.444 4.113 -4.571 0.20 0.00 C ATOM 429 O4' DC B 6 -6.706 3.420 -3.535 0.20 0.00 O ATOM 430 C3' DC B 6 -8.647 4.749 -3.875 0.20 0.00 C ATOM 431 O3' DC B 6 -9.789 3.892 -3.988 0.20 0.00 O ATOM 432 C2' DC B 6 -8.196 4.871 -2.431 0.20 0.00 C ATOM 433 C1' DC B 6 -7.278 3.674 -2.262 0.20 0.00 C ATOM 434 N1 DC B 6 -6.177 3.882 -1.308 0.20 0.00 N ATOM 435 C2 DC B 6 -5.980 2.948 -0.289 0.20 0.00 C ATOM 436 O2 DC B 6 -6.742 1.973 -0.213 0.20 0.00 O ATOM 437 N3 DC B 6 -4.967 3.130 0.588 0.20 0.00 N ATOM 438 C4 DC B 6 -4.169 4.193 0.473 0.20 0.00 C ATOM 439 N4 DC B 6 -3.181 4.330 1.358 0.20 0.00 N ATOM 440 C5 DC B 6 -4.348 5.162 -0.555 0.20 0.00 C ATOM 441 C6 DC B 6 -5.355 4.969 -1.416 0.20 0.00 C ATOM 0 H5' DC B 6 -5.668 4.538 -5.692 0.20 0.00 H new ATOM 0 H5'' DC B 6 -7.033 5.558 -6.099 0.20 0.00 H new ATOM 0 H4' DC B 6 -7.822 3.468 -5.364 0.20 0.00 H new ATOM 0 H3' DC B 6 -8.941 5.707 -4.303 0.20 0.00 H new ATOM 0 H2' DC B 6 -7.674 5.810 -2.249 0.20 0.00 H new ATOM 0 H2'' DC B 6 -9.038 4.835 -1.740 0.20 0.00 H new ATOM 0 H1' DC B 6 -7.876 2.852 -1.868 0.20 0.00 H new ATOM 0 H41 DC B 6 -2.552 5.131 1.300 0.20 0.00 H new ATOM 0 H42 DC B 6 -3.055 3.634 2.093 0.20 0.00 H new ATOM 0 H5 DC B 6 -3.697 6.020 -0.637 0.20 0.00 H new ATOM 0 H6 DC B 6 -5.521 5.684 -2.209 0.20 0.00 H new ATOM 453 P DA B 7 -11.199 4.351 -3.367 0.20 0.00 P ATOM 454 OP1 DA B 7 -12.266 3.652 -4.127 0.20 0.00 O ATOM 455 OP2 DA B 7 -11.217 5.833 -3.273 0.20 0.00 O ATOM 456 O5' DA B 7 -11.177 3.759 -1.889 0.20 0.00 O ATOM 457 C5' DA B 7 -11.036 2.356 -1.660 0.20 0.00 C ATOM 458 C4' DA B 7 -11.718 1.966 -0.369 0.20 0.00 C ATOM 459 O4' DA B 7 -10.762 1.272 0.467 0.20 0.00 O ATOM 460 C3' DA B 7 -12.234 3.132 0.472 0.20 0.00 C ATOM 461 O3' DA B 7 -13.615 3.383 0.205 0.20 0.00 O ATOM 462 C2' DA B 7 -12.054 2.637 1.894 0.20 0.00 C ATOM 463 C1' DA B 7 -10.805 1.778 1.794 0.20 0.00 C ATOM 464 N9 DA B 7 -9.553 2.493 2.041 0.20 0.00 N ATOM 465 C8 DA B 7 -8.972 3.480 1.280 0.20 0.00 C ATOM 466 N7 DA B 7 -7.838 3.923 1.768 0.20 0.00 N ATOM 467 C5 DA B 7 -7.660 3.178 2.926 0.20 0.00 C ATOM 468 C6 DA B 7 -6.643 3.168 3.897 0.20 0.00 C ATOM 469 N6 DA B 7 -5.570 3.959 3.857 0.20 0.00 N ATOM 470 N1 DA B 7 -6.768 2.302 4.926 0.20 0.00 N ATOM 471 C2 DA B 7 -7.845 1.506 4.969 0.20 0.00 C ATOM 472 N3 DA B 7 -8.865 1.425 4.119 0.20 0.00 N ATOM 473 C4 DA B 7 -8.709 2.296 3.107 0.20 0.00 C ATOM 0 H5' DA B 7 -9.979 2.092 -1.616 0.20 0.00 H new ATOM 0 H5'' DA B 7 -11.469 1.799 -2.491 0.20 0.00 H new ATOM 0 H4' DA B 7 -12.576 1.366 -0.673 0.20 0.00 H new ATOM 0 H3' DA B 7 -11.712 4.067 0.267 0.20 0.00 H new ATOM 0 H2' DA B 7 -11.924 3.461 2.596 0.20 0.00 H new ATOM 0 H2'' DA B 7 -12.915 2.062 2.234 0.20 0.00 H new ATOM 0 HO3' DA B 7 -13.924 4.132 0.756 0.20 0.00 H new ATOM 0 H1' DA B 7 -10.875 1.010 2.564 0.20 0.00 H new ATOM 0 H8 DA B 7 -9.408 3.855 0.366 0.20 0.00 H new ATOM 0 H61 DA B 7 -4.867 3.903 4.594 0.20 0.00 H new ATOM 0 H62 DA B 7 -5.452 4.620 3.089 0.20 0.00 H new ATOM 0 H2 DA B 7 -7.892 0.835 5.814 0.20 0.00 H new TER 486 DA B 7