USER MOD reduce.3.24.130724 H: found=0, std=0, add=214, rem=0, adj=5 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+ -149:sc= 0.772 (180deg=0.177) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 GLN : amide:sc= 0.6 K(o=0.6,f=-0.51) 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 17 THR OG1 : rot 44:sc= 1.35 USER MOD Single : B 20 DT C7 :methyl -30:sc= -0.981 (180deg=-1.13) USER MOD Single : B 20 DT O5' : rot 180:sc= -0.0123 USER MOD Single : B 25 DC O3' : rot 165:sc= 0.409 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 5.289 -9.478 -13.999 1.00 0.00 N ATOM 2 CA LYS A 1 4.554 -8.203 -14.129 1.00 0.00 C ATOM 3 C LYS A 1 3.386 -8.173 -13.129 1.00 0.00 C ATOM 4 O LYS A 1 2.305 -8.691 -13.414 1.00 0.00 O ATOM 5 CB LYS A 1 4.097 -7.981 -15.589 1.00 0.00 C ATOM 6 CG LYS A 1 3.850 -6.497 -15.914 1.00 0.00 C ATOM 7 CD LYS A 1 5.127 -5.811 -16.437 1.00 0.00 C ATOM 8 CE LYS A 1 5.028 -4.284 -16.565 1.00 0.00 C ATOM 9 NZ LYS A 1 3.986 -3.845 -17.515 1.00 0.00 N ATOM 0 H1 LYS A 1 6.078 -9.495 -14.677 1.00 0.00 H new ATOM 0 H2 LYS A 1 5.661 -9.567 -13.032 1.00 0.00 H new ATOM 0 H3 LYS A 1 4.646 -10.271 -14.197 1.00 0.00 H new ATOM 0 HA LYS A 1 5.216 -7.372 -13.884 1.00 0.00 H new ATOM 0 HB2 LYS A 1 4.854 -8.376 -16.267 1.00 0.00 H new ATOM 0 HB3 LYS A 1 3.182 -8.545 -15.769 1.00 0.00 H new ATOM 0 HG2 LYS A 1 3.060 -6.414 -16.660 1.00 0.00 H new ATOM 0 HG3 LYS A 1 3.499 -5.982 -15.020 1.00 0.00 H new ATOM 0 HD2 LYS A 1 5.953 -6.053 -15.768 1.00 0.00 H new ATOM 0 HD3 LYS A 1 5.374 -6.229 -17.413 1.00 0.00 H new ATOM 0 HE2 LYS A 1 4.819 -3.857 -15.584 1.00 0.00 H new ATOM 0 HE3 LYS A 1 5.992 -3.890 -16.886 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 3.969 -2.806 -17.556 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 4.195 -4.226 -18.460 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 3.059 -4.194 -17.199 1.00 0.00 H new ATOM 25 N GLY A 2 3.590 -7.597 -11.941 1.00 0.00 N ATOM 26 CA GLY A 2 2.650 -7.656 -10.805 1.00 0.00 C ATOM 27 C GLY A 2 3.017 -6.670 -9.686 1.00 0.00 C ATOM 28 O GLY A 2 3.882 -5.813 -9.882 1.00 0.00 O ATOM 0 H GLY A 2 4.433 -7.062 -11.732 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.642 -7.439 -11.160 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.635 -8.669 -10.402 1.00 0.00 H new ATOM 32 N CYS A 3 2.396 -6.803 -8.509 1.00 0.00 N ATOM 33 CA CYS A 3 2.810 -6.103 -7.296 1.00 0.00 C ATOM 34 C CYS A 3 4.149 -6.636 -6.786 1.00 0.00 C ATOM 35 O CYS A 3 4.419 -7.844 -6.807 1.00 0.00 O ATOM 36 CB CYS A 3 1.669 -6.199 -6.276 1.00 0.00 C ATOM 37 SG CYS A 3 1.977 -5.363 -4.701 1.00 0.00 S ATOM 0 H CYS A 3 1.585 -7.406 -8.374 1.00 0.00 H new ATOM 0 HA CYS A 3 2.990 -5.047 -7.495 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.767 -5.780 -6.722 1.00 0.00 H new ATOM 0 HB3 CYS A 3 1.467 -7.252 -6.078 1.00 0.00 H new ATOM 42 N TRP A 4 4.981 -5.703 -6.329 1.00 0.00 N ATOM 43 CA TRP A 4 6.274 -5.974 -5.701 1.00 0.00 C ATOM 44 C TRP A 4 6.221 -5.754 -4.183 1.00 0.00 C ATOM 45 O TRP A 4 7.246 -5.877 -3.511 1.00 0.00 O ATOM 46 CB TRP A 4 7.375 -5.119 -6.349 1.00 0.00 C ATOM 47 CG TRP A 4 7.354 -4.896 -7.831 1.00 0.00 C ATOM 48 CD1 TRP A 4 7.085 -5.817 -8.782 1.00 0.00 C ATOM 49 CD2 TRP A 4 7.598 -3.649 -8.552 1.00 0.00 C ATOM 50 NE1 TRP A 4 7.195 -5.247 -10.033 1.00 0.00 N ATOM 51 CE2 TRP A 4 7.482 -3.903 -9.952 1.00 0.00 C ATOM 52 CE3 TRP A 4 7.899 -2.325 -8.165 1.00 0.00 C ATOM 53 CZ2 TRP A 4 7.653 -2.897 -10.911 1.00 0.00 C ATOM 54 CZ3 TRP A 4 8.052 -1.300 -9.120 1.00 0.00 C ATOM 55 CH2 TRP A 4 7.924 -1.583 -10.492 1.00 0.00 C ATOM 0 H TRP A 4 4.768 -4.707 -6.387 1.00 0.00 H new ATOM 0 HA TRP A 4 6.514 -7.024 -5.865 1.00 0.00 H new ATOM 0 HB2 TRP A 4 7.354 -4.140 -5.870 1.00 0.00 H new ATOM 0 HB3 TRP A 4 8.333 -5.575 -6.100 1.00 0.00 H new ATOM 0 HD1 TRP A 4 6.823 -6.847 -8.591 1.00 0.00 H new ATOM 0 HE1 TRP A 4 7.078 -5.757 -10.908 1.00 0.00 H new ATOM 0 HE3 TRP A 4 8.014 -2.093 -7.116 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 7.577 -3.129 -11.963 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 8.269 -0.292 -8.797 1.00 0.00 H new ATOM 0 HH2 TRP A 4 8.034 -0.793 -11.221 1.00 0.00 H new ATOM 66 N LYS A 5 5.074 -5.331 -3.634 1.00 0.00 N ATOM 67 CA LYS A 5 4.919 -4.942 -2.224 1.00 0.00 C ATOM 68 C LYS A 5 4.415 -6.118 -1.403 1.00 0.00 C ATOM 69 O LYS A 5 5.150 -6.648 -0.564 1.00 0.00 O ATOM 70 CB LYS A 5 3.994 -3.713 -2.105 1.00 0.00 C ATOM 71 CG LYS A 5 4.360 -2.554 -3.042 1.00 0.00 C ATOM 72 CD LYS A 5 5.785 -2.037 -2.824 1.00 0.00 C ATOM 73 CE LYS A 5 6.830 -2.452 -3.851 1.00 0.00 C ATOM 74 NZ LYS A 5 7.999 -3.090 -3.199 1.00 0.00 N ATOM 0 H LYS A 5 4.209 -5.248 -4.168 1.00 0.00 H new ATOM 0 HA LYS A 5 5.891 -4.658 -1.822 1.00 0.00 H new ATOM 0 HB2 LYS A 5 2.970 -4.023 -2.312 1.00 0.00 H new ATOM 0 HB3 LYS A 5 4.017 -3.354 -1.076 1.00 0.00 H new ATOM 0 HG2 LYS A 5 4.252 -2.882 -4.076 1.00 0.00 H new ATOM 0 HG3 LYS A 5 3.655 -1.736 -2.892 1.00 0.00 H new ATOM 0 HD2 LYS A 5 5.751 -0.948 -2.795 1.00 0.00 H new ATOM 0 HD3 LYS A 5 6.121 -2.371 -1.843 1.00 0.00 H new ATOM 0 HE2 LYS A 5 6.386 -3.145 -4.566 1.00 0.00 H new ATOM 0 HE3 LYS A 5 7.157 -1.578 -4.415 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 8.856 -2.893 -3.754 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 8.113 -2.707 -2.239 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 7.849 -4.118 -3.146 1.00 0.00 H new ATOM 88 N CYS A 6 3.211 -6.566 -1.749 1.00 0.00 N ATOM 89 CA CYS A 6 2.493 -7.698 -1.173 1.00 0.00 C ATOM 90 C CYS A 6 2.678 -9.004 -1.978 1.00 0.00 C ATOM 91 O CYS A 6 2.700 -10.088 -1.388 1.00 0.00 O ATOM 92 CB CYS A 6 1.019 -7.280 -1.039 1.00 0.00 C ATOM 93 SG CYS A 6 0.264 -6.899 -2.649 1.00 0.00 S ATOM 0 H CYS A 6 2.675 -6.116 -2.491 1.00 0.00 H new ATOM 0 HA CYS A 6 2.903 -7.938 -0.192 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.458 -8.081 -0.557 1.00 0.00 H new ATOM 0 HB3 CYS A 6 0.948 -6.407 -0.391 1.00 0.00 H new ATOM 98 N GLY A 7 2.855 -8.903 -3.301 1.00 0.00 N ATOM 99 CA GLY A 7 2.943 -10.045 -4.228 1.00 0.00 C ATOM 100 C GLY A 7 1.614 -10.415 -4.914 1.00 0.00 C ATOM 101 O GLY A 7 1.419 -11.568 -5.314 1.00 0.00 O ATOM 0 H GLY A 7 2.944 -8.002 -3.772 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.682 -9.817 -4.996 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.309 -10.914 -3.681 1.00 0.00 H new ATOM 105 N LYS A 8 0.694 -9.452 -5.033 1.00 0.00 N ATOM 106 CA LYS A 8 -0.619 -9.569 -5.692 1.00 0.00 C ATOM 107 C LYS A 8 -0.676 -8.848 -7.024 1.00 0.00 C ATOM 108 O LYS A 8 -0.702 -7.626 -7.102 1.00 0.00 O ATOM 109 CB LYS A 8 -1.679 -9.013 -4.729 1.00 0.00 C ATOM 110 CG LYS A 8 -1.962 -9.924 -3.518 1.00 0.00 C ATOM 111 CD LYS A 8 -2.995 -9.287 -2.574 1.00 0.00 C ATOM 112 CE LYS A 8 -3.155 -10.052 -1.250 1.00 0.00 C ATOM 113 NZ LYS A 8 -2.441 -9.393 -0.130 1.00 0.00 N ATOM 0 H LYS A 8 0.850 -8.518 -4.653 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.806 -10.619 -5.916 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.352 -8.037 -4.369 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -2.608 -8.856 -5.278 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.329 -10.890 -3.864 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.035 -10.110 -2.975 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.698 -8.260 -2.360 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.960 -9.241 -3.079 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -4.214 -10.133 -1.005 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -2.777 -11.067 -1.372 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -2.578 -9.944 0.741 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -1.426 -9.338 -0.350 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -2.818 -8.433 0.005 1.00 0.00 H new ATOM 127 N GLU A 9 -0.764 -9.624 -8.087 1.00 0.00 N ATOM 128 CA GLU A 9 -0.798 -9.102 -9.432 1.00 0.00 C ATOM 129 C GLU A 9 -2.097 -8.353 -9.744 1.00 0.00 C ATOM 130 O GLU A 9 -3.125 -8.521 -9.084 1.00 0.00 O ATOM 131 CB GLU A 9 -0.583 -10.207 -10.453 1.00 0.00 C ATOM 132 CG GLU A 9 0.435 -11.303 -10.114 1.00 0.00 C ATOM 133 CD GLU A 9 0.634 -12.233 -11.309 1.00 0.00 C ATOM 134 OE1 GLU A 9 1.277 -11.832 -12.306 1.00 0.00 O ATOM 135 OE2 GLU A 9 0.124 -13.382 -11.274 1.00 0.00 O ATOM 0 H GLU A 9 -0.814 -10.642 -8.037 1.00 0.00 H new ATOM 0 HA GLU A 9 0.020 -8.384 -9.500 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -1.544 -10.687 -10.635 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -0.276 -9.743 -11.390 1.00 0.00 H new ATOM 0 HG2 GLU A 9 1.387 -10.851 -9.835 1.00 0.00 H new ATOM 0 HG3 GLU A 9 0.089 -11.875 -9.253 1.00 0.00 H new ATOM 142 N GLY A 10 -2.043 -7.535 -10.792 1.00 0.00 N ATOM 143 CA GLY A 10 -3.132 -6.675 -11.238 1.00 0.00 C ATOM 144 C GLY A 10 -2.963 -5.212 -10.799 1.00 0.00 C ATOM 145 O GLY A 10 -3.554 -4.309 -11.396 1.00 0.00 O ATOM 0 H GLY A 10 -1.209 -7.451 -11.374 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -3.198 -6.717 -12.325 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -4.074 -7.059 -10.847 1.00 0.00 H new ATOM 149 N HIS A 11 -2.108 -4.968 -9.802 1.00 0.00 N ATOM 150 CA HIS A 11 -1.702 -3.655 -9.295 1.00 0.00 C ATOM 151 C HIS A 11 -0.182 -3.585 -9.068 1.00 0.00 C ATOM 152 O HIS A 11 0.545 -4.484 -9.499 1.00 0.00 O ATOM 153 CB HIS A 11 -2.475 -3.357 -8.004 1.00 0.00 C ATOM 154 CG HIS A 11 -2.220 -4.296 -6.847 1.00 0.00 C ATOM 155 ND1 HIS A 11 -2.956 -5.383 -6.465 1.00 0.00 N ATOM 156 CD2 HIS A 11 -1.287 -4.103 -5.876 1.00 0.00 C ATOM 157 CE1 HIS A 11 -2.456 -5.828 -5.294 1.00 0.00 C ATOM 158 NE2 HIS A 11 -1.373 -5.111 -4.899 1.00 0.00 N ATOM 0 H HIS A 11 -1.653 -5.729 -9.297 1.00 0.00 H new ATOM 0 HA HIS A 11 -1.941 -2.895 -10.039 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -2.232 -2.344 -7.684 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -3.541 -3.373 -8.231 1.00 0.00 H new ATOM 0 HD1 HIS A 11 -3.743 -5.786 -6.974 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -0.578 -3.288 -5.858 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -2.868 -6.656 -4.737 1.00 0.00 H new ATOM 166 N GLN A 12 0.303 -2.527 -8.400 1.00 0.00 N ATOM 167 CA GLN A 12 1.702 -2.399 -7.998 1.00 0.00 C ATOM 168 C GLN A 12 1.915 -1.685 -6.659 1.00 0.00 C ATOM 169 O GLN A 12 2.388 -2.317 -5.725 1.00 0.00 O ATOM 170 CB GLN A 12 2.492 -1.774 -9.149 1.00 0.00 C ATOM 171 CG GLN A 12 3.943 -2.278 -9.214 1.00 0.00 C ATOM 172 CD GLN A 12 4.403 -2.281 -10.661 1.00 0.00 C ATOM 173 OE1 GLN A 12 4.868 -1.293 -11.219 1.00 0.00 O ATOM 174 NE2 GLN A 12 4.181 -3.379 -11.343 1.00 0.00 N ATOM 0 H GLN A 12 -0.274 -1.733 -8.124 1.00 0.00 H new ATOM 0 HA GLN A 12 2.086 -3.400 -7.802 1.00 0.00 H new ATOM 0 HB2 GLN A 12 1.992 -1.997 -10.091 1.00 0.00 H new ATOM 0 HB3 GLN A 12 2.493 -0.690 -9.037 1.00 0.00 H new ATOM 0 HG2 GLN A 12 4.591 -1.638 -8.615 1.00 0.00 H new ATOM 0 HG3 GLN A 12 4.012 -3.282 -8.795 1.00 0.00 H new ATOM 0 HE21 GLN A 12 3.794 -4.200 -10.877 1.00 0.00 H new ATOM 0 HE22 GLN A 12 4.395 -3.412 -12.340 1.00 0.00 H new ATOM 183 N MET A 13 1.560 -0.402 -6.536 1.00 0.00 N ATOM 184 CA MET A 13 1.672 0.371 -5.285 1.00 0.00 C ATOM 185 C MET A 13 0.457 1.294 -5.067 1.00 0.00 C ATOM 186 O MET A 13 -0.053 1.368 -3.955 1.00 0.00 O ATOM 187 CB MET A 13 2.992 1.175 -5.258 1.00 0.00 C ATOM 188 CG MET A 13 4.239 0.287 -5.386 1.00 0.00 C ATOM 189 SD MET A 13 5.858 1.079 -5.145 1.00 0.00 S ATOM 190 CE MET A 13 6.012 2.004 -6.680 1.00 0.00 C ATOM 0 H MET A 13 1.181 0.141 -7.312 1.00 0.00 H new ATOM 0 HA MET A 13 1.684 -0.341 -4.460 1.00 0.00 H new ATOM 0 HB2 MET A 13 2.985 1.901 -6.071 1.00 0.00 H new ATOM 0 HB3 MET A 13 3.048 1.739 -4.327 1.00 0.00 H new ATOM 0 HG2 MET A 13 4.150 -0.525 -4.664 1.00 0.00 H new ATOM 0 HG3 MET A 13 4.230 -0.166 -6.377 1.00 0.00 H new ATOM 0 HE1 MET A 13 6.958 2.546 -6.685 1.00 0.00 H new ATOM 0 HE2 MET A 13 5.984 1.315 -7.524 1.00 0.00 H new ATOM 0 HE3 MET A 13 5.187 2.712 -6.762 1.00 0.00 H new ATOM 200 N LYS A 14 -0.057 1.942 -6.125 1.00 0.00 N ATOM 201 CA LYS A 14 -1.261 2.813 -6.157 1.00 0.00 C ATOM 202 C LYS A 14 -2.469 2.226 -5.443 1.00 0.00 C ATOM 203 O LYS A 14 -3.229 2.868 -4.724 1.00 0.00 O ATOM 204 CB LYS A 14 -1.731 3.020 -7.616 1.00 0.00 C ATOM 205 CG LYS A 14 -2.398 4.397 -7.821 1.00 0.00 C ATOM 206 CD LYS A 14 -3.923 4.305 -8.031 1.00 0.00 C ATOM 207 CE LYS A 14 -4.353 4.707 -9.444 1.00 0.00 C ATOM 208 NZ LYS A 14 -4.304 6.175 -9.649 1.00 0.00 N ATOM 0 H LYS A 14 0.380 1.872 -7.044 1.00 0.00 H new ATOM 0 HA LYS A 14 -0.945 3.731 -5.661 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.878 2.927 -8.288 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.435 2.233 -7.885 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.194 5.026 -6.954 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.947 4.888 -8.684 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -4.251 3.285 -7.833 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.424 4.948 -7.307 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -3.705 4.219 -10.172 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -5.366 4.350 -9.629 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -4.603 6.400 -10.619 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -4.942 6.641 -8.973 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -3.332 6.514 -9.499 1.00 0.00 H new ATOM 222 N ASP A 15 -2.667 0.974 -5.803 1.00 0.00 N ATOM 223 CA ASP A 15 -3.854 0.181 -5.573 1.00 0.00 C ATOM 224 C ASP A 15 -3.595 -0.875 -4.492 1.00 0.00 C ATOM 225 O ASP A 15 -4.524 -1.570 -4.066 1.00 0.00 O ATOM 226 CB ASP A 15 -4.169 -0.468 -6.923 1.00 0.00 C ATOM 227 CG ASP A 15 -5.616 -0.243 -7.375 1.00 0.00 C ATOM 228 OD1 ASP A 15 -5.947 0.839 -7.907 1.00 0.00 O ATOM 229 OD2 ASP A 15 -6.468 -1.137 -7.177 1.00 0.00 O ATOM 0 H ASP A 15 -1.949 0.447 -6.300 1.00 0.00 H new ATOM 0 HA ASP A 15 -4.690 0.782 -5.215 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -3.492 -0.068 -7.678 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -3.977 -1.539 -6.858 1.00 0.00 H new ATOM 234 N CYS A 16 -2.330 -0.997 -4.076 1.00 0.00 N ATOM 235 CA CYS A 16 -1.881 -1.898 -3.042 1.00 0.00 C ATOM 236 C CYS A 16 -2.273 -1.365 -1.648 1.00 0.00 C ATOM 237 O CYS A 16 -2.688 -0.215 -1.467 1.00 0.00 O ATOM 238 CB CYS A 16 -0.368 -2.104 -3.190 1.00 0.00 C ATOM 239 SG CYS A 16 0.025 -3.734 -2.514 1.00 0.00 S ATOM 0 H CYS A 16 -1.571 -0.443 -4.474 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.369 -2.867 -3.147 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.073 -2.042 -4.237 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.179 -1.326 -2.658 1.00 0.00 H new ATOM 244 N THR A 17 -2.091 -2.208 -0.638 1.00 0.00 N ATOM 245 CA THR A 17 -2.366 -1.895 0.774 1.00 0.00 C ATOM 246 C THR A 17 -1.102 -1.543 1.570 1.00 0.00 C ATOM 247 O THR A 17 -1.167 -1.384 2.792 1.00 0.00 O ATOM 248 CB THR A 17 -3.200 -3.022 1.403 1.00 0.00 C ATOM 249 OG1 THR A 17 -3.603 -2.692 2.711 1.00 0.00 O ATOM 250 CG2 THR A 17 -2.472 -4.358 1.497 1.00 0.00 C ATOM 0 H THR A 17 -1.739 -3.156 -0.774 1.00 0.00 H new ATOM 0 HA THR A 17 -2.961 -0.983 0.814 1.00 0.00 H new ATOM 0 HB THR A 17 -4.050 -3.128 0.729 1.00 0.00 H new ATOM 0 HG1 THR A 17 -3.921 -1.765 2.731 1.00 0.00 H new ATOM 0 HG21 THR A 17 -3.129 -5.099 1.952 1.00 0.00 H new ATOM 0 HG22 THR A 17 -2.188 -4.689 0.498 1.00 0.00 H new ATOM 0 HG23 THR A 17 -1.577 -4.242 2.109 1.00 0.00 H new ATOM 258 N GLU A 18 0.055 -1.452 0.908 1.00 0.00 N ATOM 259 CA GLU A 18 1.376 -1.225 1.508 1.00 0.00 C ATOM 260 C GLU A 18 2.258 -0.314 0.630 1.00 0.00 C ATOM 261 O GLU A 18 2.093 -0.331 -0.586 1.00 0.00 O ATOM 262 CB GLU A 18 2.100 -2.574 1.686 1.00 0.00 C ATOM 263 CG GLU A 18 1.311 -3.615 2.509 1.00 0.00 C ATOM 264 CD GLU A 18 2.172 -4.700 3.174 1.00 0.00 C ATOM 265 OE1 GLU A 18 3.417 -4.584 3.166 1.00 0.00 O ATOM 266 OE2 GLU A 18 1.622 -5.622 3.825 1.00 0.00 O ATOM 0 H GLU A 18 0.100 -1.538 -0.107 1.00 0.00 H new ATOM 0 HA GLU A 18 1.218 -0.736 2.469 1.00 0.00 H new ATOM 0 HB2 GLU A 18 2.312 -2.992 0.702 1.00 0.00 H new ATOM 0 HB3 GLU A 18 3.060 -2.397 2.171 1.00 0.00 H new ATOM 0 HG2 GLU A 18 0.748 -3.094 3.283 1.00 0.00 H new ATOM 0 HG3 GLU A 18 0.584 -4.098 1.856 1.00 0.00 H new ATOM 273 N ARG A 19 3.204 0.435 1.240 1.00 0.00 N ATOM 274 CA ARG A 19 4.326 1.162 0.580 1.00 0.00 C ATOM 275 C ARG A 19 4.875 0.344 -0.564 1.00 0.00 C ATOM 276 O ARG A 19 4.702 0.804 -1.696 1.00 0.00 O ATOM 277 CB ARG A 19 5.448 1.515 1.596 1.00 0.00 C ATOM 278 CG ARG A 19 5.049 2.043 2.989 1.00 0.00 C ATOM 279 CD ARG A 19 5.252 1.007 4.110 1.00 0.00 C ATOM 280 NE ARG A 19 4.025 0.281 4.457 1.00 0.00 N ATOM 281 CZ ARG A 19 3.079 0.681 5.282 1.00 0.00 C ATOM 282 NH1 ARG A 19 3.029 1.856 5.826 1.00 0.00 N ATOM 283 NH2 ARG A 19 2.137 -0.144 5.604 1.00 0.00 N ATOM 284 OXT ARG A 19 5.628 -0.612 -0.261 1.00 0.00 O ATOM 0 H ARG A 19 3.212 0.559 2.252 1.00 0.00 H new ATOM 0 HA ARG A 19 3.937 2.100 0.184 1.00 0.00 H new ATOM 0 HB2 ARG A 19 6.054 0.621 1.743 1.00 0.00 H new ATOM 0 HB3 ARG A 19 6.091 2.263 1.131 1.00 0.00 H new ATOM 0 HG2 ARG A 19 5.636 2.933 3.215 1.00 0.00 H new ATOM 0 HG3 ARG A 19 4.003 2.347 2.969 1.00 0.00 H new ATOM 0 HD2 ARG A 19 6.014 0.292 3.801 1.00 0.00 H new ATOM 0 HD3 ARG A 19 5.631 1.512 4.998 1.00 0.00 H new ATOM 0 HE ARG A 19 3.891 -0.628 4.013 1.00 0.00 H new ATOM 0 HH11 ARG A 19 3.755 2.543 5.624 1.00 0.00 H new ATOM 0 HH12 ARG A 19 2.263 2.094 6.456 1.00 0.00 H new ATOM 0 HH21 ARG A 19 2.134 -1.089 5.220 1.00 0.00 H new ATOM 0 HH22 ARG A 19 1.397 0.150 6.242 1.00 0.00 H new TER 298 ARG A 19 ATOM 299 O5' DT B 20 -7.298 -2.440 4.794 1.00 0.00 O ATOM 300 C5' DT B 20 -8.673 -2.255 5.096 1.00 0.00 C ATOM 301 C4' DT B 20 -8.977 -0.898 5.755 1.00 0.00 C ATOM 302 O4' DT B 20 -8.200 -0.676 6.928 1.00 0.00 O ATOM 303 C3' DT B 20 -8.729 0.297 4.824 1.00 0.00 C ATOM 304 O3' DT B 20 -9.920 1.039 4.566 1.00 0.00 O ATOM 305 C2' DT B 20 -7.764 1.173 5.611 1.00 0.00 C ATOM 306 C1' DT B 20 -8.056 0.729 7.040 1.00 0.00 C ATOM 307 N1 DT B 20 -7.010 1.106 8.031 1.00 0.00 N ATOM 308 C2 DT B 20 -7.360 1.983 9.073 1.00 0.00 C ATOM 309 O2 DT B 20 -8.455 2.542 9.164 1.00 0.00 O ATOM 310 N3 DT B 20 -6.403 2.221 10.036 1.00 0.00 N ATOM 311 C4 DT B 20 -5.126 1.712 10.030 1.00 0.00 C ATOM 312 O4 DT B 20 -4.384 1.978 10.970 1.00 0.00 O ATOM 313 C5 DT B 20 -4.798 0.869 8.882 1.00 0.00 C ATOM 314 C7 DT B 20 -3.403 0.289 8.748 1.00 0.00 C ATOM 315 C6 DT B 20 -5.733 0.590 7.936 1.00 0.00 C ATOM 0 H5' DT B 20 -9.002 -3.055 5.760 1.00 0.00 H new ATOM 0 H5'' DT B 20 -9.254 -2.343 4.178 1.00 0.00 H new ATOM 0 H4' DT B 20 -10.037 -0.960 6.002 1.00 0.00 H new ATOM 0 H3' DT B 20 -8.356 -0.029 3.853 1.00 0.00 H new ATOM 0 H2' DT B 20 -6.726 0.997 5.330 1.00 0.00 H new ATOM 0 H2'' DT B 20 -7.958 2.235 5.463 1.00 0.00 H new ATOM 0 HO5' DT B 20 -7.169 -3.319 4.380 1.00 0.00 H new ATOM 0 H1' DT B 20 -8.942 1.229 7.432 1.00 0.00 H new ATOM 0 H3 DT B 20 -6.663 2.824 10.817 1.00 0.00 H new ATOM 0 H71 DT B 20 -2.683 0.962 9.213 1.00 0.00 H new ATOM 0 H72 DT B 20 -3.364 -0.682 9.242 1.00 0.00 H new ATOM 0 H73 DT B 20 -3.159 0.169 7.693 1.00 0.00 H new ATOM 0 H6 DT B 20 -5.474 -0.043 7.100 1.00 0.00 H new ATOM 329 P DA B 21 -10.808 0.725 3.273 1.00 0.00 P ATOM 330 OP1 DA B 21 -11.776 1.813 3.044 1.00 0.00 O ATOM 331 OP2 DA B 21 -11.289 -0.674 3.339 1.00 0.00 O ATOM 332 O5' DA B 21 -9.734 0.819 2.118 1.00 0.00 O ATOM 333 C5' DA B 21 -9.096 2.048 1.814 1.00 0.00 C ATOM 334 C4' DA B 21 -7.626 1.832 1.454 1.00 0.00 C ATOM 335 O4' DA B 21 -6.830 1.741 2.621 1.00 0.00 O ATOM 336 C3' DA B 21 -7.296 0.568 0.633 1.00 0.00 C ATOM 337 O3' DA B 21 -6.768 0.883 -0.648 1.00 0.00 O ATOM 338 C2' DA B 21 -6.263 -0.089 1.557 1.00 0.00 C ATOM 339 C1' DA B 21 -5.647 1.102 2.212 1.00 0.00 C ATOM 340 N9 DA B 21 -4.716 0.742 3.302 1.00 0.00 N ATOM 341 C8 DA B 21 -4.745 -0.356 4.111 1.00 0.00 C ATOM 342 N7 DA B 21 -3.800 -0.395 5.016 1.00 0.00 N ATOM 343 C5 DA B 21 -3.079 0.782 4.758 1.00 0.00 C ATOM 344 C6 DA B 21 -1.980 1.451 5.350 1.00 0.00 C ATOM 345 N6 DA B 21 -1.268 0.988 6.357 1.00 0.00 N ATOM 346 N1 DA B 21 -1.625 2.679 4.961 1.00 0.00 N ATOM 347 C2 DA B 21 -2.218 3.170 3.872 1.00 0.00 C ATOM 348 N3 DA B 21 -3.174 2.611 3.143 1.00 0.00 N ATOM 349 C4 DA B 21 -3.599 1.441 3.680 1.00 0.00 C ATOM 0 H5' DA B 21 -9.169 2.720 2.669 1.00 0.00 H new ATOM 0 H5'' DA B 21 -9.610 2.532 0.983 1.00 0.00 H new ATOM 0 H4' DA B 21 -7.409 2.702 0.835 1.00 0.00 H new ATOM 0 H3' DA B 21 -8.152 -0.063 0.393 1.00 0.00 H new ATOM 0 H2' DA B 21 -6.728 -0.760 2.280 1.00 0.00 H new ATOM 0 H2'' DA B 21 -5.531 -0.676 1.002 1.00 0.00 H new ATOM 0 H1' DA B 21 -4.993 1.717 1.594 1.00 0.00 H new ATOM 0 H8 DA B 21 -5.489 -1.132 4.013 1.00 0.00 H new ATOM 0 H61 DA B 21 -0.490 1.535 6.725 1.00 0.00 H new ATOM 0 H62 DA B 21 -1.495 0.083 6.768 1.00 0.00 H new ATOM 0 H2 DA B 21 -1.878 4.141 3.544 1.00 0.00 H new ATOM 361 P DC B 22 -7.632 1.680 -1.742 1.00 0.00 P ATOM 362 OP1 DC B 22 -9.054 1.608 -1.357 1.00 0.00 O ATOM 363 OP2 DC B 22 -7.239 1.150 -3.062 1.00 0.00 O ATOM 364 O5' DC B 22 -7.149 3.211 -1.662 1.00 0.00 O ATOM 365 C5' DC B 22 -7.983 4.267 -1.169 1.00 0.00 C ATOM 366 C4' DC B 22 -7.238 5.341 -0.352 1.00 0.00 C ATOM 367 O4' DC B 22 -7.455 5.187 1.049 1.00 0.00 O ATOM 368 C3' DC B 22 -5.708 5.378 -0.524 1.00 0.00 C ATOM 369 O3' DC B 22 -5.314 6.678 -0.919 1.00 0.00 O ATOM 370 C2' DC B 22 -5.180 5.068 0.869 1.00 0.00 C ATOM 371 C1' DC B 22 -6.300 5.659 1.721 1.00 0.00 C ATOM 372 N1 DC B 22 -6.312 5.305 3.169 1.00 0.00 N ATOM 373 C2 DC B 22 -6.849 6.204 4.097 1.00 0.00 C ATOM 374 O2 DC B 22 -7.413 7.239 3.728 1.00 0.00 O ATOM 375 N3 DC B 22 -6.750 5.966 5.431 1.00 0.00 N ATOM 376 C4 DC B 22 -6.192 4.838 5.827 1.00 0.00 C ATOM 377 N4 DC B 22 -6.029 4.686 7.106 1.00 0.00 N ATOM 378 C5 DC B 22 -5.690 3.859 4.932 1.00 0.00 C ATOM 379 C6 DC B 22 -5.755 4.146 3.618 1.00 0.00 C ATOM 0 H5' DC B 22 -8.766 3.834 -0.547 1.00 0.00 H new ATOM 0 H5'' DC B 22 -8.476 4.748 -2.014 1.00 0.00 H new ATOM 0 H4' DC B 22 -7.660 6.262 -0.754 1.00 0.00 H new ATOM 0 H3' DC B 22 -5.338 4.682 -1.277 1.00 0.00 H new ATOM 0 H2' DC B 22 -5.051 3.999 1.036 1.00 0.00 H new ATOM 0 H2'' DC B 22 -4.217 5.540 1.063 1.00 0.00 H new ATOM 0 H1' DC B 22 -6.199 6.742 1.790 1.00 0.00 H new ATOM 0 H41 DC B 22 -5.603 3.833 7.468 1.00 0.00 H new ATOM 0 H42 DC B 22 -6.327 5.420 7.749 1.00 0.00 H new ATOM 0 H5 DC B 22 -5.275 2.927 5.288 1.00 0.00 H new ATOM 0 H6 DC B 22 -5.356 3.441 2.904 1.00 0.00 H new ATOM 391 P DG B 23 -5.270 7.082 -2.455 1.00 0.00 P ATOM 392 OP1 DG B 23 -5.452 8.542 -2.550 1.00 0.00 O ATOM 393 OP2 DG B 23 -6.069 6.138 -3.271 1.00 0.00 O ATOM 394 O5' DG B 23 -3.726 6.780 -2.645 1.00 0.00 O ATOM 395 C5' DG B 23 -3.322 5.510 -3.129 1.00 0.00 C ATOM 396 C4' DG B 23 -1.973 5.030 -2.611 1.00 0.00 C ATOM 397 O4' DG B 23 -1.128 4.871 -3.710 1.00 0.00 O ATOM 398 C3' DG B 23 -1.149 5.930 -1.688 1.00 0.00 C ATOM 399 O3' DG B 23 -1.626 5.829 -0.346 1.00 0.00 O ATOM 400 C2' DG B 23 0.219 5.261 -1.882 1.00 0.00 C ATOM 401 C1' DG B 23 0.130 4.518 -3.213 1.00 0.00 C ATOM 402 N9 DG B 23 1.224 4.854 -4.156 1.00 0.00 N ATOM 403 C8 DG B 23 2.513 4.405 -4.073 1.00 0.00 C ATOM 404 N7 DG B 23 3.294 4.846 -5.015 1.00 0.00 N ATOM 405 C5 DG B 23 2.466 5.653 -5.796 1.00 0.00 C ATOM 406 C6 DG B 23 2.755 6.451 -6.956 1.00 0.00 C ATOM 407 O6 DG B 23 3.842 6.651 -7.498 1.00 0.00 O ATOM 408 N1 DG B 23 1.648 7.072 -7.488 1.00 0.00 N ATOM 409 C2 DG B 23 0.414 6.984 -6.945 1.00 0.00 C ATOM 410 N2 DG B 23 -0.548 7.616 -7.554 1.00 0.00 N ATOM 411 N3 DG B 23 0.119 6.327 -5.826 1.00 0.00 N ATOM 412 C4 DG B 23 1.185 5.652 -5.292 1.00 0.00 C ATOM 0 H5' DG B 23 -3.286 5.546 -4.218 1.00 0.00 H new ATOM 0 H5'' DG B 23 -4.081 4.776 -2.860 1.00 0.00 H new ATOM 0 H4' DG B 23 -2.259 4.154 -2.029 1.00 0.00 H new ATOM 0 H3' DG B 23 -1.167 7.000 -1.894 1.00 0.00 H new ATOM 0 H2' DG B 23 1.018 6.002 -1.900 1.00 0.00 H new ATOM 0 H2'' DG B 23 0.439 4.575 -1.064 1.00 0.00 H new ATOM 0 H1' DG B 23 0.246 3.442 -3.080 1.00 0.00 H new ATOM 0 H8 DG B 23 2.853 3.741 -3.292 1.00 0.00 H new ATOM 0 H1 DG B 23 1.765 7.627 -8.336 1.00 0.00 H new ATOM 0 H21 DG B 23 -1.497 7.580 -7.183 1.00 0.00 H new ATOM 0 H22 DG B 23 -0.352 8.147 -8.402 1.00 0.00 H new ATOM 424 P DC B 24 -0.983 6.672 0.841 1.00 0.00 P ATOM 425 OP1 DC B 24 -1.709 6.362 2.088 1.00 0.00 O ATOM 426 OP2 DC B 24 -1.004 8.067 0.357 1.00 0.00 O ATOM 427 O5' DC B 24 0.527 6.218 0.983 1.00 0.00 O ATOM 428 C5' DC B 24 1.433 6.967 1.772 1.00 0.00 C ATOM 429 C4' DC B 24 2.888 6.544 1.550 1.00 0.00 C ATOM 430 O4' DC B 24 3.136 5.238 2.035 1.00 0.00 O ATOM 431 C3' DC B 24 3.273 6.574 0.071 1.00 0.00 C ATOM 432 O3' DC B 24 4.357 7.446 -0.232 1.00 0.00 O ATOM 433 C2' DC B 24 3.523 5.112 -0.283 1.00 0.00 C ATOM 434 C1' DC B 24 3.163 4.299 0.967 1.00 0.00 C ATOM 435 N1 DC B 24 1.938 3.431 0.822 1.00 0.00 N ATOM 436 C2 DC B 24 1.095 3.196 1.922 1.00 0.00 C ATOM 437 O2 DC B 24 1.437 3.431 3.082 1.00 0.00 O ATOM 438 N3 DC B 24 -0.115 2.623 1.747 1.00 0.00 N ATOM 439 C4 DC B 24 -0.442 2.171 0.560 1.00 0.00 C ATOM 440 N4 DC B 24 -1.643 1.682 0.484 1.00 0.00 N ATOM 441 C5 DC B 24 0.464 2.150 -0.536 1.00 0.00 C ATOM 442 C6 DC B 24 1.670 2.750 -0.351 1.00 0.00 C ATOM 0 H5' DC B 24 1.179 6.846 2.825 1.00 0.00 H new ATOM 0 H5'' DC B 24 1.325 8.026 1.537 1.00 0.00 H new ATOM 0 H4' DC B 24 3.490 7.266 2.102 1.00 0.00 H new ATOM 0 H3' DC B 24 2.482 7.004 -0.543 1.00 0.00 H new ATOM 0 H2' DC B 24 2.913 4.808 -1.134 1.00 0.00 H new ATOM 0 H2'' DC B 24 4.564 4.952 -0.564 1.00 0.00 H new ATOM 0 H1' DC B 24 3.909 3.530 1.167 1.00 0.00 H new ATOM 0 H41 DC B 24 -1.986 1.307 -0.400 1.00 0.00 H new ATOM 0 H42 DC B 24 -2.243 1.673 1.309 1.00 0.00 H new ATOM 0 H5 DC B 24 0.206 1.679 -1.473 1.00 0.00 H new ATOM 0 H6 DC B 24 2.422 2.694 -1.124 1.00 0.00 H new ATOM 454 P DC B 25 5.844 7.333 0.364 1.00 0.00 P ATOM 455 OP1 DC B 25 6.033 6.101 1.157 1.00 0.00 O ATOM 456 OP2 DC B 25 6.173 8.638 0.974 1.00 0.00 O ATOM 457 O5' DC B 25 6.655 7.137 -1.000 1.00 0.00 O ATOM 458 C5' DC B 25 6.837 8.200 -1.930 1.00 0.00 C ATOM 459 C4' DC B 25 7.045 7.706 -3.369 1.00 0.00 C ATOM 460 O4' DC B 25 8.106 6.761 -3.404 1.00 0.00 O ATOM 461 C3' DC B 25 5.778 7.081 -3.982 1.00 0.00 C ATOM 462 O3' DC B 25 5.304 7.805 -5.103 1.00 0.00 O ATOM 463 C2' DC B 25 6.219 5.700 -4.441 1.00 0.00 C ATOM 464 C1' DC B 25 7.677 5.549 -3.995 1.00 0.00 C ATOM 465 N1 DC B 25 7.811 4.451 -3.003 1.00 0.00 N ATOM 466 C2 DC B 25 8.879 3.551 -3.121 1.00 0.00 C ATOM 467 O2 DC B 25 9.858 3.798 -3.834 1.00 0.00 O ATOM 468 N3 DC B 25 8.858 2.372 -2.448 1.00 0.00 N ATOM 469 C4 DC B 25 7.784 2.073 -1.735 1.00 0.00 C ATOM 470 N4 DC B 25 7.829 0.924 -1.140 1.00 0.00 N ATOM 471 C5 DC B 25 6.708 2.991 -1.525 1.00 0.00 C ATOM 472 C6 DC B 25 6.779 4.171 -2.148 1.00 0.00 C ATOM 0 H5' DC B 25 7.698 8.797 -1.628 1.00 0.00 H new ATOM 0 H5'' DC B 25 5.967 8.856 -1.899 1.00 0.00 H new ATOM 0 H4' DC B 25 7.292 8.581 -3.970 1.00 0.00 H new ATOM 0 H3' DC B 25 4.965 7.072 -3.256 1.00 0.00 H new ATOM 0 H2' DC B 25 5.594 4.924 -3.999 1.00 0.00 H new ATOM 0 H2'' DC B 25 6.130 5.602 -5.523 1.00 0.00 H new ATOM 0 HO3' DC B 25 4.662 7.255 -5.600 1.00 0.00 H new ATOM 0 H1' DC B 25 8.289 5.312 -4.865 1.00 0.00 H new ATOM 0 H41 DC B 25 7.043 0.614 -0.569 1.00 0.00 H new ATOM 0 H42 DC B 25 8.651 0.329 -1.242 1.00 0.00 H new ATOM 0 H5 DC B 25 5.872 2.741 -0.889 1.00 0.00 H new ATOM 0 H6 DC B 25 6.013 4.913 -1.975 1.00 0.00 H new TER 485 DC B 25 HETATM 486 ZN ZN A 26 0.272 -5.242 -3.713 1.00 0.00 ZN