USER MOD reduce.3.24.130724 H: found=0, std=0, add=214, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 214 hydrogens (0 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: A 11 HIS HE2 : A 11 HIS NE2 : A 26 ZNZN :(H bumps) USER MOD Single : A 1 LYS N :NH3+ -173:sc= 0 (180deg=-0.0482) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 164:sc= 1.23 (180deg=1.18) USER MOD Single : A 8 LYS NZ :NH3+ 165:sc= -0.315 (180deg=-0.704) USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ -167:sc= 0.582 (180deg=0.479) USER MOD Single : A 17 THR OG1 : rot 180:sc= -0.154 USER MOD Single : B 20 DT C7 :methyl -30:sc= -0.0426 (180deg=-1.45!) USER MOD Single : B 20 DT O5' : rot 180:sc= 0 USER MOD Single : B 25 DC O3' : rot -145:sc= 1.35 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -6.986 -11.471 4.423 1.00 0.00 N ATOM 2 CA LYS A 1 -5.823 -11.573 5.332 1.00 0.00 C ATOM 3 C LYS A 1 -4.520 -11.459 4.541 1.00 0.00 C ATOM 4 O LYS A 1 -4.372 -12.121 3.513 1.00 0.00 O ATOM 5 CB LYS A 1 -5.814 -12.871 6.170 1.00 0.00 C ATOM 6 CG LYS A 1 -7.155 -13.208 6.841 1.00 0.00 C ATOM 7 CD LYS A 1 -7.052 -14.256 7.959 1.00 0.00 C ATOM 8 CE LYS A 1 -6.520 -15.630 7.534 1.00 0.00 C ATOM 9 NZ LYS A 1 -7.393 -16.288 6.535 1.00 0.00 N ATOM 0 H1 LYS A 1 -7.862 -11.431 4.983 1.00 0.00 H new ATOM 0 H2 LYS A 1 -6.903 -10.608 3.848 1.00 0.00 H new ATOM 0 H3 LYS A 1 -7.012 -12.302 3.798 1.00 0.00 H new ATOM 0 HA LYS A 1 -5.909 -10.744 6.034 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -5.526 -13.702 5.526 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -5.048 -12.785 6.941 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -7.582 -12.294 7.253 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -7.848 -13.570 6.081 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -6.405 -13.862 8.743 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -8.040 -14.389 8.399 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -5.519 -15.517 7.119 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -6.431 -16.270 8.412 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -6.992 -17.213 6.279 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -8.342 -16.422 6.938 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -7.459 -15.692 5.685 1.00 0.00 H new ATOM 25 N GLY A 2 -3.555 -10.665 5.016 1.00 0.00 N ATOM 26 CA GLY A 2 -2.274 -10.406 4.339 1.00 0.00 C ATOM 27 C GLY A 2 -1.906 -8.922 4.397 1.00 0.00 C ATOM 28 O GLY A 2 -1.660 -8.373 5.480 1.00 0.00 O ATOM 0 H GLY A 2 -3.642 -10.171 5.904 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -1.487 -10.997 4.807 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -2.338 -10.727 3.299 1.00 0.00 H new ATOM 32 N CYS A 3 -1.922 -8.276 3.231 1.00 0.00 N ATOM 33 CA CYS A 3 -1.854 -6.832 3.048 1.00 0.00 C ATOM 34 C CYS A 3 -3.136 -6.140 3.515 1.00 0.00 C ATOM 35 O CYS A 3 -4.186 -6.745 3.748 1.00 0.00 O ATOM 36 CB CYS A 3 -1.599 -6.519 1.563 1.00 0.00 C ATOM 37 SG CYS A 3 -0.838 -4.871 1.327 1.00 0.00 S ATOM 0 H CYS A 3 -1.986 -8.775 2.344 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.035 -6.450 3.657 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.947 -7.283 1.139 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.541 -6.564 1.017 1.00 0.00 H new ATOM 42 N TRP A 4 -3.035 -4.827 3.523 1.00 0.00 N ATOM 43 CA TRP A 4 -4.106 -3.865 3.704 1.00 0.00 C ATOM 44 C TRP A 4 -4.867 -3.632 2.390 1.00 0.00 C ATOM 45 O TRP A 4 -6.065 -3.912 2.318 1.00 0.00 O ATOM 46 CB TRP A 4 -3.417 -2.614 4.242 1.00 0.00 C ATOM 47 CG TRP A 4 -4.016 -1.300 3.941 1.00 0.00 C ATOM 48 CD1 TRP A 4 -5.276 -0.876 4.176 1.00 0.00 C ATOM 49 CD2 TRP A 4 -3.307 -0.192 3.353 1.00 0.00 C ATOM 50 NE1 TRP A 4 -5.386 0.432 3.750 1.00 0.00 N ATOM 51 CE2 TRP A 4 -4.197 0.901 3.231 1.00 0.00 C ATOM 52 CE3 TRP A 4 -1.980 -0.014 2.925 1.00 0.00 C ATOM 53 CZ2 TRP A 4 -3.781 2.116 2.691 1.00 0.00 C ATOM 54 CZ3 TRP A 4 -1.564 1.199 2.373 1.00 0.00 C ATOM 55 CH2 TRP A 4 -2.461 2.271 2.248 1.00 0.00 C ATOM 0 H TRP A 4 -2.133 -4.368 3.393 1.00 0.00 H new ATOM 0 HA TRP A 4 -4.874 -4.206 4.398 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -3.354 -2.710 5.326 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -2.395 -2.608 3.862 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -6.066 -1.462 4.623 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -6.241 0.984 3.811 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -1.274 -0.825 3.024 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -4.476 2.939 2.614 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -0.543 1.313 2.039 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -2.137 3.206 1.815 1.00 0.00 H new ATOM 66 N LYS A 5 -4.169 -3.183 1.335 1.00 0.00 N ATOM 67 CA LYS A 5 -4.768 -2.845 0.029 1.00 0.00 C ATOM 68 C LYS A 5 -4.486 -3.862 -1.077 1.00 0.00 C ATOM 69 O LYS A 5 -5.320 -4.010 -1.974 1.00 0.00 O ATOM 70 CB LYS A 5 -4.425 -1.387 -0.352 1.00 0.00 C ATOM 71 CG LYS A 5 -3.021 -1.136 -0.939 1.00 0.00 C ATOM 72 CD LYS A 5 -2.867 -1.358 -2.458 1.00 0.00 C ATOM 73 CE LYS A 5 -3.822 -0.484 -3.280 1.00 0.00 C ATOM 74 NZ LYS A 5 -3.146 0.381 -4.271 1.00 0.00 N ATOM 0 H LYS A 5 -3.159 -3.042 1.363 1.00 0.00 H new ATOM 0 HA LYS A 5 -5.850 -2.910 0.142 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -5.163 -1.042 -1.076 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -4.537 -0.767 0.538 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -2.734 -0.109 -0.712 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -2.313 -1.786 -0.424 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -1.840 -1.142 -2.751 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -3.051 -2.407 -2.689 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -4.531 -1.129 -3.800 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -4.400 0.143 -2.601 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -3.843 0.730 -4.960 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -2.706 1.188 -3.784 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -2.413 -0.166 -4.767 1.00 0.00 H new ATOM 88 N CYS A 6 -3.345 -4.562 -1.033 1.00 0.00 N ATOM 89 CA CYS A 6 -2.877 -5.389 -2.148 1.00 0.00 C ATOM 90 C CYS A 6 -3.697 -6.683 -2.300 1.00 0.00 C ATOM 91 O CYS A 6 -4.114 -7.050 -3.397 1.00 0.00 O ATOM 92 CB CYS A 6 -1.385 -5.710 -1.961 1.00 0.00 C ATOM 93 SG CYS A 6 -0.370 -4.228 -1.721 1.00 0.00 S ATOM 0 H CYS A 6 -2.723 -4.570 -0.225 1.00 0.00 H new ATOM 0 HA CYS A 6 -3.016 -4.820 -3.068 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.265 -6.369 -1.101 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -1.024 -6.255 -2.833 1.00 0.00 H new ATOM 98 N GLY A 7 -3.920 -7.356 -1.176 1.00 0.00 N ATOM 99 CA GLY A 7 -4.778 -8.531 -1.006 1.00 0.00 C ATOM 100 C GLY A 7 -4.038 -9.862 -0.852 1.00 0.00 C ATOM 101 O GLY A 7 -4.633 -10.922 -1.037 1.00 0.00 O ATOM 0 H GLY A 7 -3.478 -7.079 -0.299 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.405 -8.379 -0.128 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -5.445 -8.602 -1.866 1.00 0.00 H new ATOM 105 N LYS A 8 -2.743 -9.801 -0.531 1.00 0.00 N ATOM 106 CA LYS A 8 -1.762 -10.897 -0.587 1.00 0.00 C ATOM 107 C LYS A 8 -0.959 -10.938 0.713 1.00 0.00 C ATOM 108 O LYS A 8 -0.761 -9.881 1.304 1.00 0.00 O ATOM 109 CB LYS A 8 -0.791 -10.638 -1.755 1.00 0.00 C ATOM 110 CG LYS A 8 -1.459 -10.205 -3.078 1.00 0.00 C ATOM 111 CD LYS A 8 -0.443 -9.861 -4.173 1.00 0.00 C ATOM 112 CE LYS A 8 0.048 -8.404 -4.206 1.00 0.00 C ATOM 113 NZ LYS A 8 0.857 -8.010 -3.029 1.00 0.00 N ATOM 0 H LYS A 8 -2.321 -8.932 -0.204 1.00 0.00 H new ATOM 0 HA LYS A 8 -2.284 -11.843 -0.726 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -0.083 -9.866 -1.454 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -0.215 -11.546 -1.937 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.109 -11.006 -3.431 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.093 -9.338 -2.892 1.00 0.00 H new ATOM 0 HD2 LYS A 8 0.423 -10.512 -4.055 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -0.888 -10.095 -5.140 1.00 0.00 H new ATOM 0 HE2 LYS A 8 0.641 -8.252 -5.108 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -0.816 -7.743 -4.277 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 1.357 -7.121 -3.233 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 0.233 -7.876 -2.208 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 1.550 -8.756 -2.818 1.00 0.00 H new ATOM 127 N GLU A 9 -0.408 -12.075 1.128 1.00 0.00 N ATOM 128 CA GLU A 9 0.560 -12.158 2.239 1.00 0.00 C ATOM 129 C GLU A 9 1.974 -11.682 1.828 1.00 0.00 C ATOM 130 O GLU A 9 2.971 -12.386 2.010 1.00 0.00 O ATOM 131 CB GLU A 9 0.575 -13.566 2.854 1.00 0.00 C ATOM 132 CG GLU A 9 -0.705 -13.899 3.630 1.00 0.00 C ATOM 133 CD GLU A 9 -0.606 -15.298 4.248 1.00 0.00 C ATOM 134 OE1 GLU A 9 0.370 -15.571 4.990 1.00 0.00 O ATOM 135 OE2 GLU A 9 -1.502 -16.147 4.024 1.00 0.00 O ATOM 0 H GLU A 9 -0.617 -12.979 0.704 1.00 0.00 H new ATOM 0 HA GLU A 9 0.225 -11.467 3.012 1.00 0.00 H new ATOM 0 HB2 GLU A 9 0.713 -14.301 2.061 1.00 0.00 H new ATOM 0 HB3 GLU A 9 1.431 -13.654 3.523 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -0.866 -13.159 4.414 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -1.566 -13.849 2.963 1.00 0.00 H new ATOM 142 N GLY A 10 2.058 -10.495 1.223 1.00 0.00 N ATOM 143 CA GLY A 10 3.310 -9.882 0.782 1.00 0.00 C ATOM 144 C GLY A 10 3.963 -8.997 1.842 1.00 0.00 C ATOM 145 O GLY A 10 5.186 -8.985 1.969 1.00 0.00 O ATOM 0 H GLY A 10 1.239 -9.922 1.022 1.00 0.00 H new ATOM 0 HA2 GLY A 10 4.009 -10.668 0.496 1.00 0.00 H new ATOM 0 HA3 GLY A 10 3.119 -9.285 -0.110 1.00 0.00 H new ATOM 149 N HIS A 11 3.157 -8.229 2.575 1.00 0.00 N ATOM 150 CA HIS A 11 3.590 -7.235 3.558 1.00 0.00 C ATOM 151 C HIS A 11 2.373 -6.641 4.298 1.00 0.00 C ATOM 152 O HIS A 11 1.239 -6.916 3.926 1.00 0.00 O ATOM 153 CB HIS A 11 4.353 -6.105 2.839 1.00 0.00 C ATOM 154 CG HIS A 11 3.628 -5.524 1.650 1.00 0.00 C ATOM 155 ND1 HIS A 11 4.019 -5.516 0.328 1.00 0.00 N ATOM 156 CD2 HIS A 11 2.458 -4.833 1.721 1.00 0.00 C ATOM 157 CE1 HIS A 11 3.089 -4.836 -0.367 1.00 0.00 C ATOM 158 NE2 HIS A 11 2.065 -4.464 0.421 1.00 0.00 N ATOM 0 H HIS A 11 2.142 -8.285 2.497 1.00 0.00 H new ATOM 0 HA HIS A 11 4.241 -7.720 4.285 1.00 0.00 H new ATOM 0 HB2 HIS A 11 4.553 -5.306 3.553 1.00 0.00 H new ATOM 0 HB3 HIS A 11 5.319 -6.487 2.509 1.00 0.00 H new ATOM 0 HD1 HIS A 11 4.861 -5.947 -0.054 1.00 0.00 H new ATOM 0 HD2 HIS A 11 1.918 -4.605 2.628 1.00 0.00 H new ATOM 0 HE1 HIS A 11 3.156 -4.617 -1.422 1.00 0.00 H new ATOM 166 N GLN A 12 2.602 -5.751 5.268 1.00 0.00 N ATOM 167 CA GLN A 12 1.587 -4.907 5.925 1.00 0.00 C ATOM 168 C GLN A 12 1.766 -3.438 5.535 1.00 0.00 C ATOM 169 O GLN A 12 2.651 -3.105 4.751 1.00 0.00 O ATOM 170 CB GLN A 12 1.664 -5.175 7.438 1.00 0.00 C ATOM 171 CG GLN A 12 0.469 -4.654 8.259 1.00 0.00 C ATOM 172 CD GLN A 12 -0.017 -5.679 9.283 1.00 0.00 C ATOM 173 OE1 GLN A 12 -1.023 -6.356 9.088 1.00 0.00 O ATOM 174 NE2 GLN A 12 0.679 -5.834 10.383 1.00 0.00 N ATOM 0 H GLN A 12 3.539 -5.588 5.636 1.00 0.00 H new ATOM 0 HA GLN A 12 0.580 -5.158 5.592 1.00 0.00 H new ATOM 0 HB2 GLN A 12 1.752 -6.250 7.596 1.00 0.00 H new ATOM 0 HB3 GLN A 12 2.576 -4.720 7.825 1.00 0.00 H new ATOM 0 HG2 GLN A 12 0.756 -3.737 8.773 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -0.349 -4.399 7.585 1.00 0.00 H new ATOM 0 HE21 GLN A 12 1.514 -5.270 10.542 1.00 0.00 H new ATOM 0 HE22 GLN A 12 0.386 -6.518 11.080 1.00 0.00 H new ATOM 183 N MET A 13 0.917 -2.543 6.048 1.00 0.00 N ATOM 184 CA MET A 13 0.814 -1.147 5.603 1.00 0.00 C ATOM 185 C MET A 13 2.170 -0.440 5.611 1.00 0.00 C ATOM 186 O MET A 13 2.445 0.325 4.693 1.00 0.00 O ATOM 187 CB MET A 13 -0.189 -0.376 6.478 1.00 0.00 C ATOM 188 CG MET A 13 -1.563 -1.026 6.578 1.00 0.00 C ATOM 189 SD MET A 13 -2.391 -0.882 8.182 1.00 0.00 S ATOM 190 CE MET A 13 -3.332 0.648 7.953 1.00 0.00 C ATOM 0 H MET A 13 0.267 -2.772 6.800 1.00 0.00 H new ATOM 0 HA MET A 13 0.456 -1.162 4.573 1.00 0.00 H new ATOM 0 HB2 MET A 13 0.225 -0.274 7.481 1.00 0.00 H new ATOM 0 HB3 MET A 13 -0.305 0.631 6.077 1.00 0.00 H new ATOM 0 HG2 MET A 13 -2.208 -0.586 5.817 1.00 0.00 H new ATOM 0 HG3 MET A 13 -1.461 -2.084 6.337 1.00 0.00 H new ATOM 0 HE1 MET A 13 -3.895 0.868 8.860 1.00 0.00 H new ATOM 0 HE2 MET A 13 -2.646 1.469 7.743 1.00 0.00 H new ATOM 0 HE3 MET A 13 -4.022 0.529 7.118 1.00 0.00 H new ATOM 200 N LYS A 14 3.020 -0.750 6.597 1.00 0.00 N ATOM 201 CA LYS A 14 4.387 -0.233 6.768 1.00 0.00 C ATOM 202 C LYS A 14 5.372 -0.604 5.652 1.00 0.00 C ATOM 203 O LYS A 14 6.417 0.035 5.554 1.00 0.00 O ATOM 204 CB LYS A 14 4.934 -0.739 8.118 1.00 0.00 C ATOM 205 CG LYS A 14 4.179 -0.177 9.335 1.00 0.00 C ATOM 206 CD LYS A 14 4.405 1.326 9.584 1.00 0.00 C ATOM 207 CE LYS A 14 3.234 2.047 10.265 1.00 0.00 C ATOM 208 NZ LYS A 14 2.051 2.187 9.383 1.00 0.00 N ATOM 0 H LYS A 14 2.761 -1.402 7.337 1.00 0.00 H new ATOM 0 HA LYS A 14 4.307 0.853 6.731 1.00 0.00 H new ATOM 0 HB2 LYS A 14 4.880 -1.827 8.138 1.00 0.00 H new ATOM 0 HB3 LYS A 14 5.987 -0.470 8.198 1.00 0.00 H new ATOM 0 HG2 LYS A 14 3.112 -0.354 9.199 1.00 0.00 H new ATOM 0 HG3 LYS A 14 4.483 -0.730 10.224 1.00 0.00 H new ATOM 0 HD2 LYS A 14 5.296 1.448 10.199 1.00 0.00 H new ATOM 0 HD3 LYS A 14 4.607 1.812 8.630 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.949 1.498 11.163 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.560 3.036 10.586 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.382 2.862 9.804 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.353 2.534 8.450 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.587 1.262 9.275 1.00 0.00 H new ATOM 222 N ASP A 15 5.057 -1.605 4.832 1.00 0.00 N ATOM 223 CA ASP A 15 5.825 -2.016 3.645 1.00 0.00 C ATOM 224 C ASP A 15 5.008 -1.936 2.342 1.00 0.00 C ATOM 225 O ASP A 15 5.521 -2.196 1.252 1.00 0.00 O ATOM 226 CB ASP A 15 6.344 -3.436 3.880 1.00 0.00 C ATOM 227 CG ASP A 15 7.817 -3.458 4.280 1.00 0.00 C ATOM 228 OD1 ASP A 15 8.162 -2.889 5.346 1.00 0.00 O ATOM 229 OD2 ASP A 15 8.645 -4.003 3.510 1.00 0.00 O ATOM 0 H ASP A 15 4.227 -2.179 4.977 1.00 0.00 H new ATOM 0 HA ASP A 15 6.655 -1.321 3.513 1.00 0.00 H new ATOM 0 HB2 ASP A 15 5.751 -3.912 4.661 1.00 0.00 H new ATOM 0 HB3 ASP A 15 6.208 -4.025 2.973 1.00 0.00 H new ATOM 234 N CYS A 16 3.734 -1.567 2.466 1.00 0.00 N ATOM 235 CA CYS A 16 2.813 -1.312 1.378 1.00 0.00 C ATOM 236 C CYS A 16 2.875 0.179 1.003 1.00 0.00 C ATOM 237 O CYS A 16 3.486 0.565 0.015 1.00 0.00 O ATOM 238 CB CYS A 16 1.431 -1.795 1.841 1.00 0.00 C ATOM 239 SG CYS A 16 0.259 -1.900 0.486 1.00 0.00 S ATOM 0 H CYS A 16 3.301 -1.433 3.380 1.00 0.00 H new ATOM 0 HA CYS A 16 3.065 -1.852 0.465 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.529 -2.774 2.311 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.046 -1.114 2.600 1.00 0.00 H new ATOM 244 N THR A 17 2.267 1.013 1.853 1.00 0.00 N ATOM 245 CA THR A 17 1.954 2.439 1.649 1.00 0.00 C ATOM 246 C THR A 17 1.215 2.746 0.345 1.00 0.00 C ATOM 247 O THR A 17 1.187 3.893 -0.069 1.00 0.00 O ATOM 248 CB THR A 17 3.105 3.429 1.967 1.00 0.00 C ATOM 249 OG1 THR A 17 3.915 3.807 0.886 1.00 0.00 O ATOM 250 CG2 THR A 17 4.093 2.871 2.970 1.00 0.00 C ATOM 0 H THR A 17 1.957 0.690 2.769 1.00 0.00 H new ATOM 0 HA THR A 17 1.226 2.637 2.435 1.00 0.00 H new ATOM 0 HB THR A 17 2.538 4.286 2.331 1.00 0.00 H new ATOM 0 HG1 THR A 17 4.604 4.431 1.196 1.00 0.00 H new ATOM 0 HG21 THR A 17 4.877 3.605 3.156 1.00 0.00 H new ATOM 0 HG22 THR A 17 3.577 2.648 3.904 1.00 0.00 H new ATOM 0 HG23 THR A 17 4.537 1.958 2.574 1.00 0.00 H new ATOM 258 N GLU A 18 0.575 1.767 -0.315 1.00 0.00 N ATOM 259 CA GLU A 18 0.174 1.911 -1.723 1.00 0.00 C ATOM 260 C GLU A 18 -1.254 2.474 -1.998 1.00 0.00 C ATOM 261 O GLU A 18 -1.679 2.503 -3.157 1.00 0.00 O ATOM 262 CB GLU A 18 0.434 0.600 -2.492 1.00 0.00 C ATOM 263 CG GLU A 18 1.925 0.272 -2.659 1.00 0.00 C ATOM 264 CD GLU A 18 2.319 0.022 -4.118 1.00 0.00 C ATOM 265 OE1 GLU A 18 2.400 0.985 -4.921 1.00 0.00 O ATOM 266 OE2 GLU A 18 2.585 -1.142 -4.501 1.00 0.00 O ATOM 0 H GLU A 18 0.325 0.871 0.103 1.00 0.00 H new ATOM 0 HA GLU A 18 0.816 2.705 -2.105 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -0.054 -0.222 -1.968 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -0.027 0.669 -3.477 1.00 0.00 H new ATOM 0 HG2 GLU A 18 2.520 1.095 -2.263 1.00 0.00 H new ATOM 0 HG3 GLU A 18 2.167 -0.610 -2.066 1.00 0.00 H new ATOM 273 N ARG A 19 -1.978 2.948 -0.967 1.00 0.00 N ATOM 274 CA ARG A 19 -3.384 3.451 -0.968 1.00 0.00 C ATOM 275 C ARG A 19 -4.452 2.380 -1.183 1.00 0.00 C ATOM 276 O ARG A 19 -4.862 2.152 -2.342 1.00 0.00 O ATOM 277 CB ARG A 19 -3.564 4.611 -1.971 1.00 0.00 C ATOM 278 CG ARG A 19 -4.756 5.526 -1.675 1.00 0.00 C ATOM 279 CD ARG A 19 -4.864 6.648 -2.726 1.00 0.00 C ATOM 280 NE ARG A 19 -5.324 7.918 -2.143 1.00 0.00 N ATOM 281 CZ ARG A 19 -6.542 8.275 -1.787 1.00 0.00 C ATOM 282 NH1 ARG A 19 -7.603 7.564 -2.002 1.00 0.00 N ATOM 283 NH2 ARG A 19 -6.716 9.400 -1.173 1.00 0.00 N ATOM 284 OXT ARG A 19 -4.951 1.850 -0.182 1.00 0.00 O ATOM 0 H ARG A 19 -1.572 2.997 -0.033 1.00 0.00 H new ATOM 0 HA ARG A 19 -3.546 3.819 0.045 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -2.654 5.212 -1.980 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -3.681 4.195 -2.972 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -5.675 4.941 -1.667 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -4.647 5.962 -0.682 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -3.892 6.798 -3.195 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -5.554 6.341 -3.512 1.00 0.00 H new ATOM 0 HE ARG A 19 -4.599 8.620 -1.993 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -7.526 6.664 -2.475 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -8.515 7.904 -1.698 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -5.916 9.999 -0.970 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -7.653 9.688 -0.892 1.00 0.00 H new TER 298 ARG A 19 ATOM 299 O5' DT B 20 7.702 2.549 2.568 1.00 0.00 O ATOM 300 C5' DT B 20 8.670 3.587 2.628 1.00 0.00 C ATOM 301 C4' DT B 20 9.501 3.737 1.348 1.00 0.00 C ATOM 302 O4' DT B 20 10.321 2.605 1.143 1.00 0.00 O ATOM 303 C3' DT B 20 8.692 3.930 0.061 1.00 0.00 C ATOM 304 O3' DT B 20 9.159 5.078 -0.622 1.00 0.00 O ATOM 305 C2' DT B 20 9.090 2.719 -0.766 1.00 0.00 C ATOM 306 C1' DT B 20 10.514 2.455 -0.255 1.00 0.00 C ATOM 307 N1 DT B 20 11.065 1.120 -0.641 1.00 0.00 N ATOM 308 C2 DT B 20 11.873 0.402 0.267 1.00 0.00 C ATOM 309 O2 DT B 20 12.305 0.827 1.343 1.00 0.00 O ATOM 310 N3 DT B 20 12.221 -0.876 -0.101 1.00 0.00 N ATOM 311 C4 DT B 20 11.950 -1.472 -1.307 1.00 0.00 C ATOM 312 O4 DT B 20 12.295 -2.638 -1.472 1.00 0.00 O ATOM 313 C5 DT B 20 11.244 -0.627 -2.264 1.00 0.00 C ATOM 314 C7 DT B 20 10.958 -1.137 -3.667 1.00 0.00 C ATOM 315 C6 DT B 20 10.835 0.622 -1.913 1.00 0.00 C ATOM 0 H5' DT B 20 9.342 3.396 3.465 1.00 0.00 H new ATOM 0 H5'' DT B 20 8.164 4.530 2.834 1.00 0.00 H new ATOM 0 H4' DT B 20 10.076 4.646 1.525 1.00 0.00 H new ATOM 0 H3' DT B 20 7.622 4.037 0.240 1.00 0.00 H new ATOM 0 H2' DT B 20 8.429 1.870 -0.595 1.00 0.00 H new ATOM 0 H2'' DT B 20 9.070 2.928 -1.836 1.00 0.00 H new ATOM 0 HO5' DT B 20 7.212 2.509 3.416 1.00 0.00 H new ATOM 0 H1' DT B 20 11.265 3.120 -0.681 1.00 0.00 H new ATOM 0 H3 DT B 20 12.728 -1.433 0.587 1.00 0.00 H new ATOM 0 H71 DT B 20 11.739 -1.836 -3.966 1.00 0.00 H new ATOM 0 H72 DT B 20 9.993 -1.643 -3.680 1.00 0.00 H new ATOM 0 H73 DT B 20 10.937 -0.298 -4.362 1.00 0.00 H new ATOM 0 H6 DT B 20 10.322 1.236 -2.639 1.00 0.00 H new ATOM 329 P DA B 21 8.528 6.503 -0.354 1.00 0.00 P ATOM 330 OP1 DA B 21 9.464 7.483 -0.945 1.00 0.00 O ATOM 331 OP2 DA B 21 8.175 6.609 1.080 1.00 0.00 O ATOM 332 O5' DA B 21 7.196 6.453 -1.198 1.00 0.00 O ATOM 333 C5' DA B 21 6.821 7.515 -2.054 1.00 0.00 C ATOM 334 C4' DA B 21 5.384 7.359 -2.552 1.00 0.00 C ATOM 335 O4' DA B 21 5.291 6.386 -3.587 1.00 0.00 O ATOM 336 C3' DA B 21 4.391 6.982 -1.442 1.00 0.00 C ATOM 337 O3' DA B 21 3.673 8.076 -0.857 1.00 0.00 O ATOM 338 C2' DA B 21 3.534 5.905 -2.091 1.00 0.00 C ATOM 339 C1' DA B 21 4.418 5.333 -3.212 1.00 0.00 C ATOM 340 N9 DA B 21 5.142 4.076 -2.858 1.00 0.00 N ATOM 341 C8 DA B 21 4.711 3.103 -1.988 1.00 0.00 C ATOM 342 N7 DA B 21 5.403 1.997 -1.999 1.00 0.00 N ATOM 343 C5 DA B 21 6.361 2.247 -2.985 1.00 0.00 C ATOM 344 C6 DA B 21 7.379 1.467 -3.578 1.00 0.00 C ATOM 345 N6 DA B 21 7.650 0.218 -3.259 1.00 0.00 N ATOM 346 N1 DA B 21 8.152 1.950 -4.552 1.00 0.00 N ATOM 347 C2 DA B 21 7.917 3.191 -4.952 1.00 0.00 C ATOM 348 N3 DA B 21 6.975 4.028 -4.529 1.00 0.00 N ATOM 349 C4 DA B 21 6.223 3.504 -3.515 1.00 0.00 C ATOM 0 H5' DA B 21 7.499 7.552 -2.906 1.00 0.00 H new ATOM 0 H5'' DA B 21 6.922 8.462 -1.524 1.00 0.00 H new ATOM 0 H4' DA B 21 5.112 8.343 -2.934 1.00 0.00 H new ATOM 0 H3' DA B 21 4.896 6.619 -0.547 1.00 0.00 H new ATOM 0 H2' DA B 21 3.255 5.134 -1.373 1.00 0.00 H new ATOM 0 H2'' DA B 21 2.608 6.321 -2.489 1.00 0.00 H new ATOM 0 H1' DA B 21 3.794 5.009 -4.045 1.00 0.00 H new ATOM 0 H8 DA B 21 3.859 3.244 -1.340 1.00 0.00 H new ATOM 0 H61 DA B 21 8.403 -0.278 -3.735 1.00 0.00 H new ATOM 0 H62 DA B 21 7.106 -0.253 -2.536 1.00 0.00 H new ATOM 0 H2 DA B 21 8.575 3.571 -5.720 1.00 0.00 H new ATOM 361 P DC B 22 2.739 9.123 -1.659 1.00 0.00 P ATOM 362 OP1 DC B 22 2.652 8.777 -3.097 1.00 0.00 O ATOM 363 OP2 DC B 22 3.186 10.491 -1.287 1.00 0.00 O ATOM 364 O5' DC B 22 1.314 8.832 -0.996 1.00 0.00 O ATOM 365 C5' DC B 22 0.571 9.824 -0.291 1.00 0.00 C ATOM 366 C4' DC B 22 -0.543 9.258 0.611 1.00 0.00 C ATOM 367 O4' DC B 22 -1.673 8.819 -0.129 1.00 0.00 O ATOM 368 C3' DC B 22 -0.108 8.066 1.479 1.00 0.00 C ATOM 369 O3' DC B 22 -0.193 8.310 2.892 1.00 0.00 O ATOM 370 C2' DC B 22 -0.932 6.889 0.947 1.00 0.00 C ATOM 371 C1' DC B 22 -1.595 7.420 -0.354 1.00 0.00 C ATOM 372 N1 DC B 22 -0.935 7.086 -1.669 1.00 0.00 N ATOM 373 C2 DC B 22 -1.166 7.857 -2.831 1.00 0.00 C ATOM 374 O2 DC B 22 -1.941 8.816 -2.865 1.00 0.00 O ATOM 375 N3 DC B 22 -0.602 7.519 -4.022 1.00 0.00 N ATOM 376 C4 DC B 22 0.107 6.412 -4.086 1.00 0.00 C ATOM 377 N4 DC B 22 0.635 6.108 -5.231 1.00 0.00 N ATOM 378 C5 DC B 22 0.221 5.503 -3.017 1.00 0.00 C ATOM 379 C6 DC B 22 -0.306 5.880 -1.832 1.00 0.00 C ATOM 0 H5' DC B 22 0.126 10.509 -1.012 1.00 0.00 H new ATOM 0 H5'' DC B 22 1.257 10.408 0.322 1.00 0.00 H new ATOM 0 H4' DC B 22 -0.791 10.105 1.251 1.00 0.00 H new ATOM 0 H3' DC B 22 0.957 7.852 1.392 1.00 0.00 H new ATOM 0 H2' DC B 22 -0.300 6.024 0.744 1.00 0.00 H new ATOM 0 H2'' DC B 22 -1.682 6.572 1.672 1.00 0.00 H new ATOM 0 H1' DC B 22 -2.552 6.920 -0.501 1.00 0.00 H new ATOM 0 H41 DC B 22 1.192 5.259 -5.326 1.00 0.00 H new ATOM 0 H42 DC B 22 0.493 6.718 -6.036 1.00 0.00 H new ATOM 0 H5 DC B 22 0.708 4.547 -3.139 1.00 0.00 H new ATOM 0 H6 DC B 22 -0.229 5.211 -0.988 1.00 0.00 H new ATOM 391 P DG B 23 -1.524 8.604 3.755 1.00 0.00 P ATOM 392 OP1 DG B 23 -2.664 8.880 2.856 1.00 0.00 O ATOM 393 OP2 DG B 23 -1.183 9.665 4.731 1.00 0.00 O ATOM 394 O5' DG B 23 -1.849 7.317 4.661 1.00 0.00 O ATOM 395 C5' DG B 23 -2.842 6.354 4.311 1.00 0.00 C ATOM 396 C4' DG B 23 -2.401 4.883 4.460 1.00 0.00 C ATOM 397 O4' DG B 23 -1.065 4.730 4.000 1.00 0.00 O ATOM 398 C3' DG B 23 -2.432 4.218 5.843 1.00 0.00 C ATOM 399 O3' DG B 23 -3.638 3.602 6.272 1.00 0.00 O ATOM 400 C2' DG B 23 -1.476 3.049 5.615 1.00 0.00 C ATOM 401 C1' DG B 23 -0.477 3.576 4.577 1.00 0.00 C ATOM 402 N9 DG B 23 0.866 3.782 5.219 1.00 0.00 N ATOM 403 C8 DG B 23 1.552 2.880 5.995 1.00 0.00 C ATOM 404 N7 DG B 23 2.700 3.272 6.464 1.00 0.00 N ATOM 405 C5 DG B 23 2.822 4.561 5.921 1.00 0.00 C ATOM 406 C6 DG B 23 3.883 5.533 6.009 1.00 0.00 C ATOM 407 O6 DG B 23 4.981 5.461 6.562 1.00 0.00 O ATOM 408 N1 DG B 23 3.615 6.709 5.343 1.00 0.00 N ATOM 409 C2 DG B 23 2.487 6.923 4.640 1.00 0.00 C ATOM 410 N2 DG B 23 2.392 8.054 4.003 1.00 0.00 N ATOM 411 N3 DG B 23 1.497 6.057 4.506 1.00 0.00 N ATOM 412 C4 DG B 23 1.704 4.885 5.173 1.00 0.00 C ATOM 0 H5' DG B 23 -3.145 6.525 3.278 1.00 0.00 H new ATOM 0 H5'' DG B 23 -3.722 6.519 4.932 1.00 0.00 H new ATOM 0 H4' DG B 23 -3.172 4.381 3.875 1.00 0.00 H new ATOM 0 H3' DG B 23 -2.229 4.984 6.591 1.00 0.00 H new ATOM 0 H2' DG B 23 -0.975 2.759 6.538 1.00 0.00 H new ATOM 0 H2'' DG B 23 -2.004 2.169 5.248 1.00 0.00 H new ATOM 0 H1' DG B 23 -0.277 2.872 3.769 1.00 0.00 H new ATOM 0 H8 DG B 23 1.159 1.896 6.205 1.00 0.00 H new ATOM 0 H1 DG B 23 4.308 7.457 5.385 1.00 0.00 H new ATOM 0 H21 DG B 23 1.557 8.263 3.456 1.00 0.00 H new ATOM 0 H22 DG B 23 3.153 8.732 4.051 1.00 0.00 H new ATOM 424 P DC B 24 -5.002 4.384 6.505 1.00 0.00 P ATOM 425 OP1 DC B 24 -4.700 5.653 7.204 1.00 0.00 O ATOM 426 OP2 DC B 24 -5.957 3.455 7.140 1.00 0.00 O ATOM 427 O5' DC B 24 -5.447 4.670 4.997 1.00 0.00 O ATOM 428 C5' DC B 24 -6.393 5.658 4.609 1.00 0.00 C ATOM 429 C4' DC B 24 -6.310 5.918 3.086 1.00 0.00 C ATOM 430 O4' DC B 24 -5.650 4.860 2.389 1.00 0.00 O ATOM 431 C3' DC B 24 -7.659 6.085 2.382 1.00 0.00 C ATOM 432 O3' DC B 24 -8.109 7.420 2.212 1.00 0.00 O ATOM 433 C2' DC B 24 -7.333 5.526 1.004 1.00 0.00 C ATOM 434 C1' DC B 24 -6.442 4.342 1.327 1.00 0.00 C ATOM 435 N1 DC B 24 -7.255 3.128 1.663 1.00 0.00 N ATOM 436 C2 DC B 24 -7.901 2.440 0.617 1.00 0.00 C ATOM 437 O2 DC B 24 -7.881 2.834 -0.550 1.00 0.00 O ATOM 438 N3 DC B 24 -8.681 1.356 0.865 1.00 0.00 N ATOM 439 C4 DC B 24 -8.819 0.964 2.110 1.00 0.00 C ATOM 440 N4 DC B 24 -9.654 -0.013 2.309 1.00 0.00 N ATOM 441 C5 DC B 24 -8.246 1.639 3.216 1.00 0.00 C ATOM 442 C6 DC B 24 -7.451 2.711 2.958 1.00 0.00 C ATOM 0 H5' DC B 24 -6.205 6.584 5.153 1.00 0.00 H new ATOM 0 H5'' DC B 24 -7.399 5.331 4.874 1.00 0.00 H new ATOM 0 H4' DC B 24 -5.756 6.855 3.043 1.00 0.00 H new ATOM 0 H3' DC B 24 -8.453 5.611 2.959 1.00 0.00 H new ATOM 0 H2' DC B 24 -8.232 5.222 0.467 1.00 0.00 H new ATOM 0 H2'' DC B 24 -6.822 6.259 0.380 1.00 0.00 H new ATOM 0 H1' DC B 24 -5.822 3.979 0.507 1.00 0.00 H new ATOM 0 H41 DC B 24 -9.809 -0.367 3.253 1.00 0.00 H new ATOM 0 H42 DC B 24 -10.154 -0.425 1.521 1.00 0.00 H new ATOM 0 H5 DC B 24 -8.434 1.313 4.228 1.00 0.00 H new ATOM 0 H6 DC B 24 -6.973 3.236 3.772 1.00 0.00 H new ATOM 454 P DC B 25 -9.414 7.943 2.953 1.00 0.00 P ATOM 455 OP1 DC B 25 -9.933 9.109 2.205 1.00 0.00 O ATOM 456 OP2 DC B 25 -9.109 8.089 4.391 1.00 0.00 O ATOM 457 O5' DC B 25 -10.435 6.734 2.698 1.00 0.00 O ATOM 458 C5' DC B 25 -11.326 6.277 3.709 1.00 0.00 C ATOM 459 C4' DC B 25 -12.007 4.948 3.342 1.00 0.00 C ATOM 460 O4' DC B 25 -12.853 5.056 2.216 1.00 0.00 O ATOM 461 C3' DC B 25 -11.039 3.803 3.013 1.00 0.00 C ATOM 462 O3' DC B 25 -10.825 2.970 4.142 1.00 0.00 O ATOM 463 C2' DC B 25 -11.757 3.015 1.914 1.00 0.00 C ATOM 464 C1' DC B 25 -13.100 3.737 1.755 1.00 0.00 C ATOM 465 N1 DC B 25 -13.633 3.731 0.360 1.00 0.00 N ATOM 466 C2 DC B 25 -14.531 2.729 -0.036 1.00 0.00 C ATOM 467 O2 DC B 25 -14.799 1.769 0.694 1.00 0.00 O ATOM 468 N3 DC B 25 -15.137 2.769 -1.250 1.00 0.00 N ATOM 469 C4 DC B 25 -14.800 3.744 -2.076 1.00 0.00 C ATOM 470 N4 DC B 25 -15.412 3.791 -3.221 1.00 0.00 N ATOM 471 C5 DC B 25 -13.872 4.765 -1.754 1.00 0.00 C ATOM 472 C6 DC B 25 -13.313 4.733 -0.519 1.00 0.00 C ATOM 0 H5' DC B 25 -12.089 7.035 3.885 1.00 0.00 H new ATOM 0 H5'' DC B 25 -10.777 6.154 4.643 1.00 0.00 H new ATOM 0 H4' DC B 25 -12.565 4.719 4.250 1.00 0.00 H new ATOM 0 H3' DC B 25 -10.058 4.171 2.711 1.00 0.00 H new ATOM 0 H2' DC B 25 -11.189 3.020 0.984 1.00 0.00 H new ATOM 0 H2'' DC B 25 -11.896 1.972 2.197 1.00 0.00 H new ATOM 0 HO3' DC B 25 -9.902 2.642 4.136 1.00 0.00 H new ATOM 0 H1' DC B 25 -13.878 3.227 2.322 1.00 0.00 H new ATOM 0 H41 DC B 25 -15.185 4.526 -3.891 1.00 0.00 H new ATOM 0 H42 DC B 25 -16.120 3.093 -3.450 1.00 0.00 H new ATOM 0 H5 DC B 25 -13.620 5.538 -2.464 1.00 0.00 H new ATOM 0 H6 DC B 25 -12.612 5.501 -0.226 1.00 0.00 H new TER 485 DC B 25 HETATM 486 ZN ZN A 26 0.255 -3.797 0.075 1.00 0.00 ZN