USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=6 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 158:sc= 0 (180deg=-0.385) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0.058) USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 CYS SG : rot 82:sc= -2.35! USER MOD Single : A 17 THR OG1 : rot 36:sc= 1.32 USER MOD Single : B 20 DT C7 :methyl -30:sc= -0.336 (180deg=-0.633) USER MOD Single : B 20 DT O5' : rot 180:sc= 0 USER MOD Single : B 25 DC O3' : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 5.570 -8.663 -13.590 1.00 0.00 N ATOM 2 CA LYS A 1 4.269 -8.251 -14.172 1.00 0.00 C ATOM 3 C LYS A 1 3.140 -8.237 -13.119 1.00 0.00 C ATOM 4 O LYS A 1 2.045 -8.765 -13.336 1.00 0.00 O ATOM 5 CB LYS A 1 3.938 -9.079 -15.440 1.00 0.00 C ATOM 6 CG LYS A 1 4.032 -10.612 -15.282 1.00 0.00 C ATOM 7 CD LYS A 1 3.576 -11.334 -16.566 1.00 0.00 C ATOM 8 CE LYS A 1 3.880 -12.843 -16.595 1.00 0.00 C ATOM 9 NZ LYS A 1 3.289 -13.571 -15.448 1.00 0.00 N ATOM 0 H1 LYS A 1 6.299 -8.658 -14.332 1.00 0.00 H new ATOM 0 H2 LYS A 1 5.839 -7.999 -12.836 1.00 0.00 H new ATOM 0 H3 LYS A 1 5.485 -9.621 -13.194 1.00 0.00 H new ATOM 0 HA LYS A 1 4.357 -7.216 -14.502 1.00 0.00 H new ATOM 0 HB2 LYS A 1 2.928 -8.827 -15.763 1.00 0.00 H new ATOM 0 HB3 LYS A 1 4.614 -8.772 -16.238 1.00 0.00 H new ATOM 0 HG2 LYS A 1 5.059 -10.894 -15.048 1.00 0.00 H new ATOM 0 HG3 LYS A 1 3.415 -10.932 -14.443 1.00 0.00 H new ATOM 0 HD2 LYS A 1 2.502 -11.191 -16.686 1.00 0.00 H new ATOM 0 HD3 LYS A 1 4.058 -10.863 -17.423 1.00 0.00 H new ATOM 0 HE2 LYS A 1 3.499 -13.268 -17.524 1.00 0.00 H new ATOM 0 HE3 LYS A 1 4.960 -12.991 -16.596 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 3.525 -14.581 -15.519 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 3.671 -13.188 -14.560 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 2.255 -13.456 -15.459 1.00 0.00 H new ATOM 25 N GLY A 2 3.378 -7.614 -11.960 1.00 0.00 N ATOM 26 CA GLY A 2 2.520 -7.667 -10.765 1.00 0.00 C ATOM 27 C GLY A 2 3.086 -6.824 -9.614 1.00 0.00 C ATOM 28 O GLY A 2 4.126 -6.190 -9.778 1.00 0.00 O ATOM 0 H GLY A 2 4.206 -7.035 -11.820 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.522 -7.310 -11.019 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.415 -8.702 -10.439 1.00 0.00 H new ATOM 32 N CYS A 3 2.422 -6.832 -8.451 1.00 0.00 N ATOM 33 CA CYS A 3 2.864 -6.107 -7.261 1.00 0.00 C ATOM 34 C CYS A 3 4.172 -6.663 -6.697 1.00 0.00 C ATOM 35 O CYS A 3 4.352 -7.875 -6.542 1.00 0.00 O ATOM 36 CB CYS A 3 1.728 -6.132 -6.237 1.00 0.00 C ATOM 37 SG CYS A 3 2.117 -5.330 -4.666 1.00 0.00 S ATOM 0 H CYS A 3 1.554 -7.349 -8.312 1.00 0.00 H new ATOM 0 HA CYS A 3 3.088 -5.074 -7.526 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.854 -5.647 -6.671 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.454 -7.169 -6.043 1.00 0.00 H new ATOM 42 N TRP A 4 5.056 -5.732 -6.348 1.00 0.00 N ATOM 43 CA TRP A 4 6.344 -5.976 -5.703 1.00 0.00 C ATOM 44 C TRP A 4 6.284 -5.744 -4.188 1.00 0.00 C ATOM 45 O TRP A 4 7.240 -6.063 -3.472 1.00 0.00 O ATOM 46 CB TRP A 4 7.393 -5.067 -6.357 1.00 0.00 C ATOM 47 CG TRP A 4 7.430 -5.058 -7.860 1.00 0.00 C ATOM 48 CD1 TRP A 4 7.146 -6.101 -8.673 1.00 0.00 C ATOM 49 CD2 TRP A 4 7.725 -3.940 -8.753 1.00 0.00 C ATOM 50 NE1 TRP A 4 7.291 -5.723 -9.991 1.00 0.00 N ATOM 51 CE2 TRP A 4 7.641 -4.396 -10.103 1.00 0.00 C ATOM 52 CE3 TRP A 4 8.034 -2.576 -8.553 1.00 0.00 C ATOM 53 CZ2 TRP A 4 7.892 -3.558 -11.198 1.00 0.00 C ATOM 54 CZ3 TRP A 4 8.285 -1.722 -9.646 1.00 0.00 C ATOM 55 CH2 TRP A 4 8.212 -2.210 -10.964 1.00 0.00 C ATOM 0 H TRP A 4 4.886 -4.740 -6.515 1.00 0.00 H new ATOM 0 HA TRP A 4 6.616 -7.022 -5.841 1.00 0.00 H new ATOM 0 HB2 TRP A 4 7.222 -4.047 -6.014 1.00 0.00 H new ATOM 0 HB3 TRP A 4 8.377 -5.365 -5.993 1.00 0.00 H new ATOM 0 HD1 TRP A 4 6.850 -7.084 -8.339 1.00 0.00 H new ATOM 0 HE1 TRP A 4 7.156 -6.349 -10.785 1.00 0.00 H new ATOM 0 HE3 TRP A 4 8.079 -2.182 -7.548 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 7.840 -3.942 -12.206 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 8.535 -0.686 -9.471 1.00 0.00 H new ATOM 0 HH2 TRP A 4 8.402 -1.548 -11.796 1.00 0.00 H new ATOM 66 N LYS A 5 5.179 -5.178 -3.686 1.00 0.00 N ATOM 67 CA LYS A 5 5.042 -4.709 -2.302 1.00 0.00 C ATOM 68 C LYS A 5 4.477 -5.786 -1.388 1.00 0.00 C ATOM 69 O LYS A 5 5.082 -6.119 -0.369 1.00 0.00 O ATOM 70 CB LYS A 5 4.164 -3.448 -2.239 1.00 0.00 C ATOM 71 CG LYS A 5 4.479 -2.360 -3.270 1.00 0.00 C ATOM 72 CD LYS A 5 5.949 -1.942 -3.366 1.00 0.00 C ATOM 73 CE LYS A 5 6.537 -1.388 -2.067 1.00 0.00 C ATOM 74 NZ LYS A 5 7.656 -2.183 -1.518 1.00 0.00 N ATOM 0 H LYS A 5 4.337 -5.030 -4.243 1.00 0.00 H new ATOM 0 HA LYS A 5 6.043 -4.464 -1.947 1.00 0.00 H new ATOM 0 HB2 LYS A 5 3.123 -3.747 -2.362 1.00 0.00 H new ATOM 0 HB3 LYS A 5 4.255 -3.015 -1.243 1.00 0.00 H new ATOM 0 HG2 LYS A 5 4.155 -2.709 -4.250 1.00 0.00 H new ATOM 0 HG3 LYS A 5 3.884 -1.478 -3.033 1.00 0.00 H new ATOM 0 HD2 LYS A 5 6.539 -2.804 -3.679 1.00 0.00 H new ATOM 0 HD3 LYS A 5 6.049 -1.187 -4.146 1.00 0.00 H new ATOM 0 HE2 LYS A 5 6.883 -0.369 -2.244 1.00 0.00 H new ATOM 0 HE3 LYS A 5 5.746 -1.331 -1.319 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 8.230 -1.586 -0.888 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 7.278 -2.990 -0.981 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 8.248 -2.533 -2.298 1.00 0.00 H new ATOM 88 N CYS A 6 3.359 -6.362 -1.816 1.00 0.00 N ATOM 89 CA CYS A 6 2.646 -7.445 -1.157 1.00 0.00 C ATOM 90 C CYS A 6 2.813 -8.783 -1.904 1.00 0.00 C ATOM 91 O CYS A 6 2.881 -9.839 -1.270 1.00 0.00 O ATOM 92 CB CYS A 6 1.187 -6.996 -0.993 1.00 0.00 C ATOM 93 SG CYS A 6 0.365 -6.781 -2.602 1.00 0.00 S ATOM 0 H CYS A 6 2.903 -6.068 -2.680 1.00 0.00 H new ATOM 0 HA CYS A 6 3.064 -7.646 -0.170 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.643 -7.733 -0.402 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.155 -6.058 -0.440 1.00 0.00 H new ATOM 98 N GLY A 7 2.947 -8.749 -3.236 1.00 0.00 N ATOM 99 CA GLY A 7 3.041 -9.938 -4.094 1.00 0.00 C ATOM 100 C GLY A 7 1.706 -10.356 -4.723 1.00 0.00 C ATOM 101 O GLY A 7 1.435 -11.549 -4.855 1.00 0.00 O ATOM 0 H GLY A 7 2.994 -7.875 -3.759 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.761 -9.745 -4.889 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.431 -10.769 -3.506 1.00 0.00 H new ATOM 105 N LYS A 8 0.846 -9.391 -5.066 1.00 0.00 N ATOM 106 CA LYS A 8 -0.479 -9.561 -5.690 1.00 0.00 C ATOM 107 C LYS A 8 -0.586 -8.851 -7.025 1.00 0.00 C ATOM 108 O LYS A 8 -0.539 -7.635 -7.130 1.00 0.00 O ATOM 109 CB LYS A 8 -1.523 -9.005 -4.710 1.00 0.00 C ATOM 110 CG LYS A 8 -1.791 -9.906 -3.488 1.00 0.00 C ATOM 111 CD LYS A 8 -2.912 -9.321 -2.612 1.00 0.00 C ATOM 112 CE LYS A 8 -3.031 -9.989 -1.227 1.00 0.00 C ATOM 113 NZ LYS A 8 -2.176 -9.349 -0.196 1.00 0.00 N ATOM 0 H LYS A 8 1.066 -8.408 -4.907 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.645 -10.619 -5.892 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.191 -8.028 -4.360 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.460 -8.850 -5.245 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.069 -10.906 -3.822 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.879 -10.008 -2.899 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.735 -8.254 -2.477 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.862 -9.423 -3.137 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -4.071 -9.953 -0.901 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -2.760 -11.041 -1.313 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -2.299 -9.841 0.712 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -1.179 -9.405 -0.488 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -2.450 -8.351 -0.089 1.00 0.00 H new ATOM 127 N GLU A 9 -0.757 -9.633 -8.074 1.00 0.00 N ATOM 128 CA GLU A 9 -0.805 -9.132 -9.433 1.00 0.00 C ATOM 129 C GLU A 9 -2.041 -8.263 -9.694 1.00 0.00 C ATOM 130 O GLU A 9 -2.970 -8.209 -8.887 1.00 0.00 O ATOM 131 CB GLU A 9 -0.755 -10.290 -10.420 1.00 0.00 C ATOM 132 CG GLU A 9 0.180 -11.451 -10.054 1.00 0.00 C ATOM 133 CD GLU A 9 0.162 -12.530 -11.135 1.00 0.00 C ATOM 134 OE1 GLU A 9 -0.690 -13.448 -11.057 1.00 0.00 O ATOM 135 OE2 GLU A 9 1.024 -12.497 -12.039 1.00 0.00 O ATOM 0 H GLU A 9 -0.868 -10.645 -8.005 1.00 0.00 H new ATOM 0 HA GLU A 9 0.068 -8.495 -9.574 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -1.764 -10.686 -10.536 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -0.453 -9.899 -11.392 1.00 0.00 H new ATOM 0 HG2 GLU A 9 1.196 -11.078 -9.925 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -0.125 -11.882 -9.100 1.00 0.00 H new ATOM 142 N GLY A 10 -2.068 -7.582 -10.836 1.00 0.00 N ATOM 143 CA GLY A 10 -3.165 -6.690 -11.208 1.00 0.00 C ATOM 144 C GLY A 10 -3.051 -5.255 -10.668 1.00 0.00 C ATOM 145 O GLY A 10 -3.805 -4.385 -11.099 1.00 0.00 O ATOM 0 H GLY A 10 -1.326 -7.633 -11.534 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -3.226 -6.649 -12.296 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -4.100 -7.122 -10.853 1.00 0.00 H new ATOM 149 N HIS A 11 -2.099 -5.007 -9.762 1.00 0.00 N ATOM 150 CA HIS A 11 -1.694 -3.689 -9.266 1.00 0.00 C ATOM 151 C HIS A 11 -0.167 -3.610 -9.088 1.00 0.00 C ATOM 152 O HIS A 11 0.554 -4.519 -9.515 1.00 0.00 O ATOM 153 CB HIS A 11 -2.417 -3.381 -7.946 1.00 0.00 C ATOM 154 CG HIS A 11 -2.122 -4.297 -6.777 1.00 0.00 C ATOM 155 ND1 HIS A 11 -2.845 -5.382 -6.353 1.00 0.00 N ATOM 156 CD2 HIS A 11 -1.159 -4.094 -5.835 1.00 0.00 C ATOM 157 CE1 HIS A 11 -2.300 -5.828 -5.208 1.00 0.00 C ATOM 158 NE2 HIS A 11 -1.226 -5.088 -4.844 1.00 0.00 N ATOM 0 H HIS A 11 -1.562 -5.761 -9.333 1.00 0.00 H new ATOM 0 HA HIS A 11 -1.978 -2.938 -10.004 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -2.166 -2.362 -7.651 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -3.491 -3.404 -8.133 1.00 0.00 H new ATOM 0 HD1 HIS A 11 -3.656 -5.782 -6.825 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -0.445 -3.284 -5.848 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -2.673 -6.673 -4.647 1.00 0.00 H new ATOM 166 N GLN A 12 0.327 -2.538 -8.457 1.00 0.00 N ATOM 167 CA GLN A 12 1.720 -2.396 -8.048 1.00 0.00 C ATOM 168 C GLN A 12 1.862 -1.690 -6.684 1.00 0.00 C ATOM 169 O GLN A 12 2.019 -2.392 -5.695 1.00 0.00 O ATOM 170 CB GLN A 12 2.531 -1.802 -9.211 1.00 0.00 C ATOM 171 CG GLN A 12 3.905 -2.484 -9.399 1.00 0.00 C ATOM 172 CD GLN A 12 4.249 -2.626 -10.879 1.00 0.00 C ATOM 173 OE1 GLN A 12 3.939 -3.629 -11.509 1.00 0.00 O ATOM 174 NE2 GLN A 12 4.823 -1.637 -11.520 1.00 0.00 N ATOM 0 H GLN A 12 -0.247 -1.731 -8.214 1.00 0.00 H new ATOM 0 HA GLN A 12 2.159 -3.374 -7.848 1.00 0.00 H new ATOM 0 HB2 GLN A 12 1.956 -1.895 -10.132 1.00 0.00 H new ATOM 0 HB3 GLN A 12 2.681 -0.737 -9.035 1.00 0.00 H new ATOM 0 HG2 GLN A 12 4.676 -1.900 -8.897 1.00 0.00 H new ATOM 0 HG3 GLN A 12 3.894 -3.467 -8.929 1.00 0.00 H new ATOM 0 HE21 GLN A 12 5.091 -0.791 -11.017 1.00 0.00 H new ATOM 0 HE22 GLN A 12 5.002 -1.714 -12.521 1.00 0.00 H new ATOM 183 N MET A 13 1.721 -0.363 -6.579 1.00 0.00 N ATOM 184 CA MET A 13 1.763 0.381 -5.297 1.00 0.00 C ATOM 185 C MET A 13 0.522 1.258 -5.071 1.00 0.00 C ATOM 186 O MET A 13 -0.036 1.293 -3.979 1.00 0.00 O ATOM 187 CB MET A 13 3.016 1.269 -5.224 1.00 0.00 C ATOM 188 CG MET A 13 4.334 0.526 -5.466 1.00 0.00 C ATOM 189 SD MET A 13 5.086 0.754 -7.104 1.00 0.00 S ATOM 190 CE MET A 13 5.778 2.420 -6.873 1.00 0.00 C ATOM 0 H MET A 13 1.572 0.240 -7.388 1.00 0.00 H new ATOM 0 HA MET A 13 1.788 -0.376 -4.513 1.00 0.00 H new ATOM 0 HB2 MET A 13 2.923 2.068 -5.959 1.00 0.00 H new ATOM 0 HB3 MET A 13 3.055 1.742 -4.243 1.00 0.00 H new ATOM 0 HG2 MET A 13 5.052 0.845 -4.711 1.00 0.00 H new ATOM 0 HG3 MET A 13 4.161 -0.539 -5.312 1.00 0.00 H new ATOM 0 HE1 MET A 13 6.285 2.733 -7.786 1.00 0.00 H new ATOM 0 HE2 MET A 13 4.974 3.120 -6.646 1.00 0.00 H new ATOM 0 HE3 MET A 13 6.491 2.407 -6.049 1.00 0.00 H new ATOM 200 N LYS A 14 0.057 1.933 -6.126 1.00 0.00 N ATOM 201 CA LYS A 14 -1.084 2.871 -6.149 1.00 0.00 C ATOM 202 C LYS A 14 -2.350 2.325 -5.490 1.00 0.00 C ATOM 203 O LYS A 14 -3.131 3.003 -4.826 1.00 0.00 O ATOM 204 CB LYS A 14 -1.486 3.088 -7.625 1.00 0.00 C ATOM 205 CG LYS A 14 -2.396 4.307 -7.879 1.00 0.00 C ATOM 206 CD LYS A 14 -3.842 3.841 -8.139 1.00 0.00 C ATOM 207 CE LYS A 14 -4.799 4.957 -8.564 1.00 0.00 C ATOM 208 NZ LYS A 14 -5.204 5.797 -7.416 1.00 0.00 N ATOM 0 H LYS A 14 0.489 1.838 -7.045 1.00 0.00 H new ATOM 0 HA LYS A 14 -0.753 3.763 -5.617 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.580 3.199 -8.220 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.994 2.193 -7.983 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.370 4.976 -7.019 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -2.028 4.873 -8.735 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -3.830 3.075 -8.914 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.228 3.373 -7.234 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.319 5.580 -9.319 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -5.685 4.521 -9.026 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -5.852 6.542 -7.742 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -5.684 5.207 -6.706 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -4.361 6.233 -6.991 1.00 0.00 H new ATOM 222 N ASP A 15 -2.584 1.081 -5.858 1.00 0.00 N ATOM 223 CA ASP A 15 -3.762 0.275 -5.618 1.00 0.00 C ATOM 224 C ASP A 15 -3.488 -0.725 -4.484 1.00 0.00 C ATOM 225 O ASP A 15 -4.423 -1.357 -3.979 1.00 0.00 O ATOM 226 CB ASP A 15 -4.023 -0.446 -6.947 1.00 0.00 C ATOM 227 CG ASP A 15 -5.325 -0.060 -7.654 1.00 0.00 C ATOM 228 OD1 ASP A 15 -6.390 -0.652 -7.346 1.00 0.00 O ATOM 229 OD2 ASP A 15 -5.274 0.787 -8.571 1.00 0.00 O ATOM 0 H ASP A 15 -1.884 0.559 -6.385 1.00 0.00 H new ATOM 0 HA ASP A 15 -4.624 0.866 -5.310 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -3.190 -0.246 -7.620 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -4.033 -1.520 -6.763 1.00 0.00 H new ATOM 234 N CYS A 16 -2.207 -0.892 -4.118 1.00 0.00 N ATOM 235 CA CYS A 16 -1.751 -1.774 -3.064 1.00 0.00 C ATOM 236 C CYS A 16 -2.222 -1.268 -1.688 1.00 0.00 C ATOM 237 O CYS A 16 -2.652 -0.126 -1.510 1.00 0.00 O ATOM 238 CB CYS A 16 -0.239 -2.035 -3.196 1.00 0.00 C ATOM 239 SG CYS A 16 0.046 -3.658 -2.456 1.00 0.00 S ATOM 0 H CYS A 16 -1.443 -0.392 -4.573 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.213 -2.756 -3.166 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.070 -2.022 -4.241 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.337 -1.265 -2.683 1.00 0.00 H new ATOM 0 HG CYS A 16 -0.233 -4.585 -3.323 1.00 0.00 H new ATOM 244 N THR A 17 -2.184 -2.162 -0.708 1.00 0.00 N ATOM 245 CA THR A 17 -2.572 -1.884 0.686 1.00 0.00 C ATOM 246 C THR A 17 -1.365 -1.548 1.565 1.00 0.00 C ATOM 247 O THR A 17 -1.541 -1.249 2.748 1.00 0.00 O ATOM 248 CB THR A 17 -3.354 -3.079 1.244 1.00 0.00 C ATOM 249 OG1 THR A 17 -3.998 -2.778 2.456 1.00 0.00 O ATOM 250 CG2 THR A 17 -2.463 -4.288 1.501 1.00 0.00 C ATOM 0 H THR A 17 -1.877 -3.124 -0.854 1.00 0.00 H new ATOM 0 HA THR A 17 -3.211 -1.001 0.695 1.00 0.00 H new ATOM 0 HB THR A 17 -4.089 -3.310 0.473 1.00 0.00 H new ATOM 0 HG1 THR A 17 -4.322 -1.854 2.433 1.00 0.00 H new ATOM 0 HG21 THR A 17 -3.065 -5.106 1.895 1.00 0.00 H new ATOM 0 HG22 THR A 17 -1.994 -4.599 0.568 1.00 0.00 H new ATOM 0 HG23 THR A 17 -1.691 -4.024 2.224 1.00 0.00 H new ATOM 258 N GLU A 18 -0.157 -1.647 1.008 1.00 0.00 N ATOM 259 CA GLU A 18 1.103 -1.455 1.670 1.00 0.00 C ATOM 260 C GLU A 18 2.162 -0.968 0.672 1.00 0.00 C ATOM 261 O GLU A 18 2.418 -1.631 -0.326 1.00 0.00 O ATOM 262 CB GLU A 18 1.500 -2.786 2.320 1.00 0.00 C ATOM 263 CG GLU A 18 1.467 -4.082 1.491 1.00 0.00 C ATOM 264 CD GLU A 18 1.727 -5.295 2.393 1.00 0.00 C ATOM 265 OE1 GLU A 18 2.892 -5.648 2.698 1.00 0.00 O ATOM 266 OE2 GLU A 18 0.738 -5.910 2.861 1.00 0.00 O ATOM 0 H GLU A 18 -0.042 -1.878 0.021 1.00 0.00 H new ATOM 0 HA GLU A 18 1.023 -0.688 2.440 1.00 0.00 H new ATOM 0 HB2 GLU A 18 2.514 -2.671 2.703 1.00 0.00 H new ATOM 0 HB3 GLU A 18 0.849 -2.934 3.181 1.00 0.00 H new ATOM 0 HG2 GLU A 18 0.498 -4.185 1.002 1.00 0.00 H new ATOM 0 HG3 GLU A 18 2.219 -4.038 0.703 1.00 0.00 H new ATOM 273 N ARG A 19 2.849 0.121 1.042 1.00 0.00 N ATOM 274 CA ARG A 19 4.107 0.637 0.464 1.00 0.00 C ATOM 275 C ARG A 19 4.242 0.784 -1.064 1.00 0.00 C ATOM 276 O ARG A 19 5.386 1.057 -1.467 1.00 0.00 O ATOM 277 CB ARG A 19 5.263 -0.097 1.163 1.00 0.00 C ATOM 278 CG ARG A 19 5.154 -1.594 1.462 1.00 0.00 C ATOM 279 CD ARG A 19 6.430 -2.079 2.143 1.00 0.00 C ATOM 280 NE ARG A 19 6.553 -1.547 3.507 1.00 0.00 N ATOM 281 CZ ARG A 19 7.651 -1.148 4.104 1.00 0.00 C ATOM 282 NH1 ARG A 19 8.800 -1.076 3.500 1.00 0.00 N ATOM 283 NH2 ARG A 19 7.619 -0.842 5.363 1.00 0.00 N ATOM 284 OXT ARG A 19 3.236 0.876 -1.792 1.00 0.00 O ATOM 0 H ARG A 19 2.521 0.710 1.807 1.00 0.00 H new ATOM 0 HA ARG A 19 4.124 1.706 0.677 1.00 0.00 H new ATOM 0 HB2 ARG A 19 6.154 0.047 0.552 1.00 0.00 H new ATOM 0 HB3 ARG A 19 5.442 0.410 2.111 1.00 0.00 H new ATOM 0 HG2 ARG A 19 4.294 -1.784 2.103 1.00 0.00 H new ATOM 0 HG3 ARG A 19 4.991 -2.148 0.538 1.00 0.00 H new ATOM 0 HD2 ARG A 19 6.434 -3.169 2.175 1.00 0.00 H new ATOM 0 HD3 ARG A 19 7.295 -1.775 1.554 1.00 0.00 H new ATOM 0 HE ARG A 19 5.691 -1.481 4.049 1.00 0.00 H new ATOM 0 HH11 ARG A 19 8.877 -1.336 2.517 1.00 0.00 H new ATOM 0 HH12 ARG A 19 9.625 -0.759 4.009 1.00 0.00 H new ATOM 0 HH21 ARG A 19 6.744 -0.912 5.883 1.00 0.00 H new ATOM 0 HH22 ARG A 19 8.469 -0.531 5.834 1.00 0.00 H new TER 298 ARG A 19 ATOM 299 O5' DT B 20 -8.008 -2.569 3.961 1.00 0.00 O ATOM 300 C5' DT B 20 -9.382 -2.410 4.312 1.00 0.00 C ATOM 301 C4' DT B 20 -9.684 -1.082 5.022 1.00 0.00 C ATOM 302 O4' DT B 20 -8.925 -0.946 6.216 1.00 0.00 O ATOM 303 C3' DT B 20 -9.384 0.158 4.165 1.00 0.00 C ATOM 304 O3' DT B 20 -10.545 0.942 3.914 1.00 0.00 O ATOM 305 C2' DT B 20 -8.443 0.979 5.042 1.00 0.00 C ATOM 306 C1' DT B 20 -8.786 0.444 6.433 1.00 0.00 C ATOM 307 N1 DT B 20 -7.785 0.754 7.491 1.00 0.00 N ATOM 308 C2 DT B 20 -8.185 1.583 8.553 1.00 0.00 C ATOM 309 O2 DT B 20 -9.307 2.070 8.678 1.00 0.00 O ATOM 310 N3 DT B 20 -7.231 1.887 9.493 1.00 0.00 N ATOM 311 C4 DT B 20 -5.947 1.397 9.527 1.00 0.00 C ATOM 312 O4 DT B 20 -5.224 1.728 10.467 1.00 0.00 O ATOM 313 C5 DT B 20 -5.585 0.547 8.395 1.00 0.00 C ATOM 314 C7 DT B 20 -4.183 -0.022 8.297 1.00 0.00 C ATOM 315 C6 DT B 20 -6.497 0.257 7.426 1.00 0.00 C ATOM 0 H5' DT B 20 -9.681 -3.235 4.959 1.00 0.00 H new ATOM 0 H5'' DT B 20 -9.989 -2.476 3.409 1.00 0.00 H new ATOM 0 H4' DT B 20 -10.753 -1.126 5.230 1.00 0.00 H new ATOM 0 H3' DT B 20 -8.983 -0.129 3.193 1.00 0.00 H new ATOM 0 H2' DT B 20 -7.396 0.817 4.786 1.00 0.00 H new ATOM 0 H2'' DT B 20 -8.630 2.049 4.956 1.00 0.00 H new ATOM 0 HO5' DT B 20 -7.882 -3.433 3.515 1.00 0.00 H new ATOM 0 H1' DT B 20 -9.682 0.922 6.829 1.00 0.00 H new ATOM 0 H3 DT B 20 -7.500 2.535 10.233 1.00 0.00 H new ATOM 0 H71 DT B 20 -3.479 0.661 8.772 1.00 0.00 H new ATOM 0 H72 DT B 20 -4.146 -0.988 8.800 1.00 0.00 H new ATOM 0 H73 DT B 20 -3.914 -0.149 7.248 1.00 0.00 H new ATOM 0 H6 DT B 20 -6.210 -0.370 6.595 1.00 0.00 H new ATOM 329 P DA B 21 -11.310 0.867 2.520 1.00 0.00 P ATOM 330 OP1 DA B 21 -12.222 2.025 2.400 1.00 0.00 O ATOM 331 OP2 DA B 21 -11.837 -0.494 2.291 1.00 0.00 O ATOM 332 O5' DA B 21 -10.176 1.069 1.455 1.00 0.00 O ATOM 333 C5' DA B 21 -9.400 2.248 1.385 1.00 0.00 C ATOM 334 C4' DA B 21 -7.946 1.895 1.069 1.00 0.00 C ATOM 335 O4' DA B 21 -7.191 1.704 2.248 1.00 0.00 O ATOM 336 C3' DA B 21 -7.707 0.615 0.228 1.00 0.00 C ATOM 337 O3' DA B 21 -7.237 0.874 -1.088 1.00 0.00 O ATOM 338 C2' DA B 21 -6.677 -0.102 1.112 1.00 0.00 C ATOM 339 C1' DA B 21 -6.026 1.039 1.827 1.00 0.00 C ATOM 340 N9 DA B 21 -5.151 0.616 2.936 1.00 0.00 N ATOM 341 C8 DA B 21 -5.271 -0.489 3.722 1.00 0.00 C ATOM 342 N7 DA B 21 -4.373 -0.580 4.668 1.00 0.00 N ATOM 343 C5 DA B 21 -3.569 0.555 4.456 1.00 0.00 C ATOM 344 C6 DA B 21 -2.427 1.136 5.070 1.00 0.00 C ATOM 345 N6 DA B 21 -1.750 0.600 6.066 1.00 0.00 N ATOM 346 N1 DA B 21 -1.961 2.329 4.680 1.00 0.00 N ATOM 347 C2 DA B 21 -2.507 2.870 3.591 1.00 0.00 C ATOM 348 N3 DA B 21 -3.501 2.396 2.854 1.00 0.00 N ATOM 349 C4 DA B 21 -4.016 1.254 3.369 1.00 0.00 C ATOM 0 H5' DA B 21 -9.455 2.787 2.331 1.00 0.00 H new ATOM 0 H5'' DA B 21 -9.798 2.911 0.617 1.00 0.00 H new ATOM 0 H4' DA B 21 -7.636 2.758 0.480 1.00 0.00 H new ATOM 0 H3' DA B 21 -8.609 0.039 0.023 1.00 0.00 H new ATOM 0 H2' DA B 21 -7.149 -0.800 1.804 1.00 0.00 H new ATOM 0 H2'' DA B 21 -5.961 -0.674 0.521 1.00 0.00 H new ATOM 0 H1' DA B 21 -5.333 1.635 1.234 1.00 0.00 H new ATOM 0 H8 DA B 21 -6.044 -1.229 3.576 1.00 0.00 H new ATOM 0 H61 DA B 21 -0.939 1.085 6.450 1.00 0.00 H new ATOM 0 H62 DA B 21 -2.037 -0.299 6.452 1.00 0.00 H new ATOM 0 H2 DA B 21 -2.087 3.812 3.269 1.00 0.00 H new ATOM 361 P DC B 22 -8.037 1.844 -2.089 1.00 0.00 P ATOM 362 OP1 DC B 22 -9.484 1.795 -1.765 1.00 0.00 O ATOM 363 OP2 DC B 22 -7.587 1.462 -3.441 1.00 0.00 O ATOM 364 O5' DC B 22 -7.395 3.259 -1.691 1.00 0.00 O ATOM 365 C5' DC B 22 -8.138 4.464 -1.524 1.00 0.00 C ATOM 366 C4' DC B 22 -7.359 5.544 -0.733 1.00 0.00 C ATOM 367 O4' DC B 22 -7.622 5.465 0.672 1.00 0.00 O ATOM 368 C3' DC B 22 -5.828 5.459 -0.886 1.00 0.00 C ATOM 369 O3' DC B 22 -5.259 6.743 -1.106 1.00 0.00 O ATOM 370 C2' DC B 22 -5.383 4.969 0.487 1.00 0.00 C ATOM 371 C1' DC B 22 -6.400 5.698 1.364 1.00 0.00 C ATOM 372 N1 DC B 22 -6.488 5.285 2.799 1.00 0.00 N ATOM 373 C2 DC B 22 -7.027 6.175 3.736 1.00 0.00 C ATOM 374 O2 DC B 22 -7.379 7.312 3.414 1.00 0.00 O ATOM 375 N3 DC B 22 -7.176 5.820 5.039 1.00 0.00 N ATOM 376 C4 DC B 22 -6.757 4.627 5.413 1.00 0.00 C ATOM 377 N4 DC B 22 -6.912 4.310 6.665 1.00 0.00 N ATOM 378 C5 DC B 22 -6.186 3.686 4.520 1.00 0.00 C ATOM 379 C6 DC B 22 -6.055 4.064 3.229 1.00 0.00 C ATOM 0 H5' DC B 22 -9.070 4.242 -1.005 1.00 0.00 H new ATOM 0 H5'' DC B 22 -8.405 4.860 -2.504 1.00 0.00 H new ATOM 0 H4' DC B 22 -7.715 6.480 -1.164 1.00 0.00 H new ATOM 0 H3' DC B 22 -5.530 4.828 -1.723 1.00 0.00 H new ATOM 0 H2' DC B 22 -5.448 3.885 0.585 1.00 0.00 H new ATOM 0 H2'' DC B 22 -4.355 5.249 0.718 1.00 0.00 H new ATOM 0 H1' DC B 22 -6.113 6.743 1.479 1.00 0.00 H new ATOM 0 H41 DC B 22 -6.604 3.398 7.002 1.00 0.00 H new ATOM 0 H42 DC B 22 -7.342 4.973 7.310 1.00 0.00 H new ATOM 0 H5 DC B 22 -5.869 2.710 4.856 1.00 0.00 H new ATOM 0 H6 DC B 22 -5.598 3.386 2.523 1.00 0.00 H new ATOM 391 P DG B 23 -4.922 7.304 -2.555 1.00 0.00 P ATOM 392 OP1 DG B 23 -4.885 8.772 -2.416 1.00 0.00 O ATOM 393 OP2 DG B 23 -5.833 6.710 -3.559 1.00 0.00 O ATOM 394 O5' DG B 23 -3.432 6.824 -2.841 1.00 0.00 O ATOM 395 C5' DG B 23 -3.146 5.478 -3.178 1.00 0.00 C ATOM 396 C4' DG B 23 -1.806 4.967 -2.648 1.00 0.00 C ATOM 397 O4' DG B 23 -0.851 4.892 -3.685 1.00 0.00 O ATOM 398 C3' DG B 23 -1.108 5.834 -1.605 1.00 0.00 C ATOM 399 O3' DG B 23 -1.623 5.608 -0.294 1.00 0.00 O ATOM 400 C2' DG B 23 0.317 5.307 -1.781 1.00 0.00 C ATOM 401 C1' DG B 23 0.366 4.506 -3.080 1.00 0.00 C ATOM 402 N9 DG B 23 1.607 4.770 -3.875 1.00 0.00 N ATOM 403 C8 DG B 23 2.886 4.330 -3.593 1.00 0.00 C ATOM 404 N7 DG B 23 3.801 4.764 -4.426 1.00 0.00 N ATOM 405 C5 DG B 23 3.075 5.526 -5.355 1.00 0.00 C ATOM 406 C6 DG B 23 3.494 6.267 -6.525 1.00 0.00 C ATOM 407 O6 DG B 23 4.625 6.455 -6.989 1.00 0.00 O ATOM 408 N1 DG B 23 2.452 6.852 -7.209 1.00 0.00 N ATOM 409 C2 DG B 23 1.168 6.810 -6.801 1.00 0.00 C ATOM 410 N2 DG B 23 0.318 7.481 -7.531 1.00 0.00 N ATOM 411 N3 DG B 23 0.728 6.169 -5.720 1.00 0.00 N ATOM 412 C4 DG B 23 1.730 5.526 -5.032 1.00 0.00 C ATOM 0 H5' DG B 23 -3.156 5.378 -4.263 1.00 0.00 H new ATOM 0 H5'' DG B 23 -3.942 4.842 -2.792 1.00 0.00 H new ATOM 0 H4' DG B 23 -2.095 4.015 -2.203 1.00 0.00 H new ATOM 0 H3' DG B 23 -1.222 6.911 -1.726 1.00 0.00 H new ATOM 0 H2' DG B 23 1.027 6.133 -1.815 1.00 0.00 H new ATOM 0 H2'' DG B 23 0.599 4.680 -0.935 1.00 0.00 H new ATOM 0 H1' DG B 23 0.438 3.425 -2.960 1.00 0.00 H new ATOM 0 H8 DG B 23 3.113 3.684 -2.758 1.00 0.00 H new ATOM 0 H1 DG B 23 2.664 7.346 -8.076 1.00 0.00 H new ATOM 0 H21 DG B 23 -0.671 7.493 -7.281 1.00 0.00 H new ATOM 0 H22 DG B 23 0.643 7.993 -8.351 1.00 0.00 H new ATOM 424 P DC B 24 -1.206 6.544 0.929 1.00 0.00 P ATOM 425 OP1 DC B 24 -1.861 6.106 2.179 1.00 0.00 O ATOM 426 OP2 DC B 24 -1.383 7.955 0.510 1.00 0.00 O ATOM 427 O5' DC B 24 0.354 6.268 1.071 1.00 0.00 O ATOM 428 C5' DC B 24 1.179 7.040 1.926 1.00 0.00 C ATOM 429 C4' DC B 24 2.660 6.661 1.783 1.00 0.00 C ATOM 430 O4' DC B 24 2.874 5.349 2.280 1.00 0.00 O ATOM 431 C3' DC B 24 3.148 6.705 0.333 1.00 0.00 C ATOM 432 O3' DC B 24 4.318 7.471 0.023 1.00 0.00 O ATOM 433 C2' DC B 24 3.347 5.249 -0.025 1.00 0.00 C ATOM 434 C1' DC B 24 3.063 4.407 1.234 1.00 0.00 C ATOM 435 N1 DC B 24 1.914 3.457 1.052 1.00 0.00 N ATOM 436 C2 DC B 24 0.993 3.200 2.077 1.00 0.00 C ATOM 437 O2 DC B 24 1.224 3.459 3.257 1.00 0.00 O ATOM 438 N3 DC B 24 -0.171 2.574 1.809 1.00 0.00 N ATOM 439 C4 DC B 24 -0.391 2.123 0.597 1.00 0.00 C ATOM 440 N4 DC B 24 -1.574 1.616 0.426 1.00 0.00 N ATOM 441 C5 DC B 24 0.600 2.148 -0.421 1.00 0.00 C ATOM 442 C6 DC B 24 1.753 2.790 -0.133 1.00 0.00 C ATOM 0 H5' DC B 24 0.865 6.897 2.960 1.00 0.00 H new ATOM 0 H5'' DC B 24 1.051 8.098 1.697 1.00 0.00 H new ATOM 0 H4' DC B 24 3.222 7.398 2.356 1.00 0.00 H new ATOM 0 H3' DC B 24 2.403 7.245 -0.252 1.00 0.00 H new ATOM 0 H2' DC B 24 2.678 4.961 -0.835 1.00 0.00 H new ATOM 0 H2'' DC B 24 4.365 5.078 -0.376 1.00 0.00 H new ATOM 0 H1' DC B 24 3.891 3.738 1.468 1.00 0.00 H new ATOM 0 H41 DC B 24 -1.841 1.239 -0.483 1.00 0.00 H new ATOM 0 H42 DC B 24 -2.237 1.595 1.201 1.00 0.00 H new ATOM 0 H5 DC B 24 0.439 1.676 -1.379 1.00 0.00 H new ATOM 0 H6 DC B 24 2.561 2.777 -0.849 1.00 0.00 H new ATOM 454 P DC B 25 5.716 7.468 0.826 1.00 0.00 P ATOM 455 OP1 DC B 25 5.551 8.330 2.013 1.00 0.00 O ATOM 456 OP2 DC B 25 6.742 7.842 -0.166 1.00 0.00 O ATOM 457 O5' DC B 25 6.080 6.001 1.301 1.00 0.00 O ATOM 458 C5' DC B 25 6.021 5.636 2.670 1.00 0.00 C ATOM 459 C4' DC B 25 6.555 4.224 2.896 1.00 0.00 C ATOM 460 O4' DC B 25 6.114 3.274 1.917 1.00 0.00 O ATOM 461 C3' DC B 25 8.081 4.197 2.873 1.00 0.00 C ATOM 462 O3' DC B 25 8.686 4.538 4.120 1.00 0.00 O ATOM 463 C2' DC B 25 8.217 2.727 2.511 1.00 0.00 C ATOM 464 C1' DC B 25 7.236 2.557 1.391 1.00 0.00 C ATOM 465 N1 DC B 25 7.643 2.958 0.021 1.00 0.00 N ATOM 466 C2 DC B 25 8.689 2.297 -0.635 1.00 0.00 C ATOM 467 O2 DC B 25 9.496 1.573 -0.044 1.00 0.00 O ATOM 468 N3 DC B 25 8.886 2.454 -1.965 1.00 0.00 N ATOM 469 C4 DC B 25 7.990 3.144 -2.650 1.00 0.00 C ATOM 470 N4 DC B 25 8.246 3.281 -3.915 1.00 0.00 N ATOM 471 C5 DC B 25 6.857 3.760 -2.061 1.00 0.00 C ATOM 472 C6 DC B 25 6.742 3.650 -0.725 1.00 0.00 C ATOM 0 H5' DC B 25 4.990 5.697 3.020 1.00 0.00 H new ATOM 0 H5'' DC B 25 6.601 6.344 3.262 1.00 0.00 H new ATOM 0 H4' DC B 25 6.160 3.942 3.872 1.00 0.00 H new ATOM 0 H3' DC B 25 8.572 4.915 2.216 1.00 0.00 H new ATOM 0 H2' DC B 25 9.232 2.482 2.198 1.00 0.00 H new ATOM 0 H2'' DC B 25 7.979 2.081 3.356 1.00 0.00 H new ATOM 0 HO3' DC B 25 9.661 4.498 4.032 1.00 0.00 H new ATOM 0 H1' DC B 25 7.063 1.505 1.163 1.00 0.00 H new ATOM 0 H41 DC B 25 7.603 3.801 -4.512 1.00 0.00 H new ATOM 0 H42 DC B 25 9.091 2.869 -4.312 1.00 0.00 H new ATOM 0 H5 DC B 25 6.125 4.289 -2.653 1.00 0.00 H new ATOM 0 H6 DC B 25 5.908 4.126 -0.230 1.00 0.00 H new TER 485 DC B 25 HETATM 486 ZN ZN A 26 0.454 -5.111 -3.662 1.00 0.00 ZN