USER MOD reduce.3.24.130724 H: found=0, std=0, add=442, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 440 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 Single : A 1 LEU N :NH3+ 177:sc= -0.316 (180deg=-0.424) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot -36:sc= 0.0486 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 180:sc=-0.00908 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 ASN : amide:sc= -3.29! C(o=-3.3!,f=-5.2!) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 MET CE :methyl -145:sc= 0 (180deg=-0.0495) USER MOD Single : A 26 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 31 HIS : no HD1:sc= 0 X(o=0,f=-0.0014) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 SER OG : rot 180:sc= 0.00772 USER MOD Single : A 46 SER OG : rot -25:sc= 1.62 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 TYR OH : rot 104:sc= 1.18 USER MOD Single : A 55 ASN : amide:sc= 0.063 K(o=0.063,f=-5.9!) USER MOD Single : A 56 THR OG1 : rot 180:sc= -0.325 USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 ASN : amide:sc= -2.41! C(o=-2.4!,f=-7.6!) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -3.899 8.451 9.739 1.00 0.00 N ATOM 2 CA LEU A 1 -4.065 7.966 8.379 1.00 0.00 C ATOM 3 C LEU A 1 -2.719 7.464 7.854 1.00 0.00 C ATOM 4 O LEU A 1 -2.073 8.136 7.050 1.00 0.00 O ATOM 5 CB LEU A 1 -4.706 9.042 7.501 1.00 0.00 C ATOM 6 CG LEU A 1 -4.443 10.491 7.916 1.00 0.00 C ATOM 7 CD1 LEU A 1 -2.989 10.884 7.643 1.00 0.00 C ATOM 8 CD2 LEU A 1 -5.430 11.443 7.239 1.00 0.00 C ATOM 0 H1 LEU A 1 -4.801 8.840 10.081 1.00 0.00 H new ATOM 0 H2 LEU A 1 -3.605 7.666 10.354 1.00 0.00 H new ATOM 0 H3 LEU A 1 -3.172 9.195 9.756 1.00 0.00 H new ATOM 0 HA LEU A 1 -4.752 7.120 8.357 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -4.351 8.908 6.479 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -5.784 8.878 7.489 1.00 0.00 H new ATOM 0 HG LEU A 1 -4.603 10.573 8.991 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -2.829 11.918 7.947 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -2.324 10.232 8.209 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -2.778 10.782 6.578 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -5.221 12.466 7.551 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -5.326 11.365 6.157 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -6.447 11.177 7.526 1.00 0.00 H new ATOM 20 N LYS A 2 -2.335 6.288 8.328 1.00 0.00 N ATOM 21 CA LYS A 2 -1.077 5.689 7.916 1.00 0.00 C ATOM 22 C LYS A 2 -1.359 4.384 7.170 1.00 0.00 C ATOM 23 O LYS A 2 -1.676 3.368 7.787 1.00 0.00 O ATOM 24 CB LYS A 2 -0.144 5.522 9.117 1.00 0.00 C ATOM 25 CG LYS A 2 -0.007 6.834 9.892 1.00 0.00 C ATOM 26 CD LYS A 2 1.076 6.725 10.967 1.00 0.00 C ATOM 27 CE LYS A 2 0.616 5.832 12.121 1.00 0.00 C ATOM 28 NZ LYS A 2 1.599 5.867 13.227 1.00 0.00 N ATOM 0 H LYS A 2 -2.873 5.734 8.994 1.00 0.00 H new ATOM 0 HA LYS A 2 -0.551 6.346 7.223 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -0.530 4.745 9.776 1.00 0.00 H new ATOM 0 HB3 LYS A 2 0.838 5.193 8.776 1.00 0.00 H new ATOM 0 HG2 LYS A 2 0.239 7.643 9.204 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -0.960 7.088 10.355 1.00 0.00 H new ATOM 0 HD2 LYS A 2 1.988 6.319 10.529 1.00 0.00 H new ATOM 0 HD3 LYS A 2 1.319 7.718 11.345 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -0.357 6.165 12.481 1.00 0.00 H new ATOM 0 HE3 LYS A 2 0.492 4.808 11.769 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 1.272 5.256 14.002 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 2.520 5.527 12.884 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 1.697 6.843 13.574 1.00 0.00 H new ATOM 42 N CYS A 3 -1.235 4.453 5.852 1.00 0.00 N ATOM 43 CA CYS A 3 -1.472 3.289 5.016 1.00 0.00 C ATOM 44 C CYS A 3 -0.118 2.732 4.572 1.00 0.00 C ATOM 45 O CYS A 3 0.851 3.477 4.441 1.00 0.00 O ATOM 46 CB CYS A 3 -2.370 3.624 3.823 1.00 0.00 C ATOM 47 SG CYS A 3 -3.884 4.563 4.241 1.00 0.00 S ATOM 0 H CYS A 3 -0.973 5.297 5.343 1.00 0.00 H new ATOM 0 HA CYS A 3 -2.006 2.530 5.588 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.791 4.199 3.101 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.660 2.695 3.332 1.00 0.00 H new ATOM 52 N LYS A 4 -0.095 1.425 4.354 1.00 0.00 N ATOM 53 CA LYS A 4 1.124 0.759 3.928 1.00 0.00 C ATOM 54 C LYS A 4 1.033 0.446 2.433 1.00 0.00 C ATOM 55 O LYS A 4 -0.058 0.413 1.867 1.00 0.00 O ATOM 56 CB LYS A 4 1.395 -0.470 4.799 1.00 0.00 C ATOM 57 CG LYS A 4 2.250 -0.103 6.014 1.00 0.00 C ATOM 58 CD LYS A 4 2.563 -1.340 6.857 1.00 0.00 C ATOM 59 CE LYS A 4 3.564 -1.009 7.966 1.00 0.00 C ATOM 60 NZ LYS A 4 3.813 -2.198 8.811 1.00 0.00 N ATOM 0 H LYS A 4 -0.901 0.810 4.464 1.00 0.00 H new ATOM 0 HA LYS A 4 1.984 1.414 4.065 1.00 0.00 H new ATOM 0 HB2 LYS A 4 0.450 -0.900 5.131 1.00 0.00 H new ATOM 0 HB3 LYS A 4 1.903 -1.233 4.209 1.00 0.00 H new ATOM 0 HG2 LYS A 4 3.179 0.360 5.683 1.00 0.00 H new ATOM 0 HG3 LYS A 4 1.726 0.634 6.623 1.00 0.00 H new ATOM 0 HD2 LYS A 4 1.644 -1.727 7.296 1.00 0.00 H new ATOM 0 HD3 LYS A 4 2.968 -2.126 6.219 1.00 0.00 H new ATOM 0 HE2 LYS A 4 4.501 -0.664 7.528 1.00 0.00 H new ATOM 0 HE3 LYS A 4 3.180 -0.194 8.579 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 4.494 -1.956 9.559 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 2.920 -2.509 9.244 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 4.200 -2.965 8.225 1.00 0.00 H new ATOM 74 N LYS A 5 2.195 0.223 1.837 1.00 0.00 N ATOM 75 CA LYS A 5 2.261 -0.086 0.419 1.00 0.00 C ATOM 76 C LYS A 5 2.697 -1.542 0.238 1.00 0.00 C ATOM 77 O LYS A 5 2.713 -2.312 1.197 1.00 0.00 O ATOM 78 CB LYS A 5 3.157 0.919 -0.308 1.00 0.00 C ATOM 79 CG LYS A 5 2.763 2.356 0.039 1.00 0.00 C ATOM 80 CD LYS A 5 1.538 2.798 -0.763 1.00 0.00 C ATOM 81 CE LYS A 5 1.948 3.353 -2.129 1.00 0.00 C ATOM 82 NZ LYS A 5 0.752 3.698 -2.929 1.00 0.00 N ATOM 0 H LYS A 5 3.098 0.250 2.310 1.00 0.00 H new ATOM 0 HA LYS A 5 1.276 0.012 -0.038 1.00 0.00 H new ATOM 0 HB2 LYS A 5 4.198 0.748 -0.035 1.00 0.00 H new ATOM 0 HB3 LYS A 5 3.081 0.767 -1.385 1.00 0.00 H new ATOM 0 HG2 LYS A 5 2.550 2.431 1.105 1.00 0.00 H new ATOM 0 HG3 LYS A 5 3.598 3.026 -0.167 1.00 0.00 H new ATOM 0 HD2 LYS A 5 0.863 1.953 -0.898 1.00 0.00 H new ATOM 0 HD3 LYS A 5 0.990 3.559 -0.207 1.00 0.00 H new ATOM 0 HE2 LYS A 5 2.571 4.237 -1.996 1.00 0.00 H new ATOM 0 HE3 LYS A 5 2.549 2.616 -2.662 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 1.048 4.073 -3.853 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 0.172 2.847 -3.071 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 0.194 4.417 -2.426 1.00 0.00 H new ATOM 184 N SER A 11 5.956 2.185 5.101 1.00 0.00 N ATOM 185 CA SER A 11 4.822 2.929 5.621 1.00 0.00 C ATOM 186 C SER A 11 4.805 4.340 5.029 1.00 0.00 C ATOM 187 O SER A 11 5.858 4.933 4.800 1.00 0.00 O ATOM 188 CB SER A 11 4.860 2.996 7.149 1.00 0.00 C ATOM 189 OG SER A 11 6.067 3.582 7.628 1.00 0.00 O ATOM 0 HA SER A 11 3.910 2.408 5.330 1.00 0.00 H new ATOM 0 HB2 SER A 11 4.009 3.575 7.508 1.00 0.00 H new ATOM 0 HB3 SER A 11 4.758 1.991 7.559 1.00 0.00 H new ATOM 0 HG SER A 11 6.812 3.318 7.048 1.00 0.00 H new ATOM 195 N LYS A 12 3.598 4.835 4.797 1.00 0.00 N ATOM 196 CA LYS A 12 3.430 6.165 4.235 1.00 0.00 C ATOM 197 C LYS A 12 2.094 6.745 4.701 1.00 0.00 C ATOM 198 O LYS A 12 1.066 6.072 4.641 1.00 0.00 O ATOM 199 CB LYS A 12 3.588 6.127 2.714 1.00 0.00 C ATOM 200 CG LYS A 12 3.478 7.532 2.117 1.00 0.00 C ATOM 201 CD LYS A 12 4.820 8.263 2.183 1.00 0.00 C ATOM 202 CE LYS A 12 5.641 8.018 0.915 1.00 0.00 C ATOM 203 NZ LYS A 12 6.960 8.682 1.015 1.00 0.00 N ATOM 0 H LYS A 12 2.727 4.339 4.988 1.00 0.00 H new ATOM 0 HA LYS A 12 4.211 6.834 4.596 1.00 0.00 H new ATOM 0 HB2 LYS A 12 4.554 5.693 2.456 1.00 0.00 H new ATOM 0 HB3 LYS A 12 2.823 5.483 2.281 1.00 0.00 H new ATOM 0 HG2 LYS A 12 3.147 7.466 1.081 1.00 0.00 H new ATOM 0 HG3 LYS A 12 2.722 8.102 2.657 1.00 0.00 H new ATOM 0 HD2 LYS A 12 4.650 9.332 2.309 1.00 0.00 H new ATOM 0 HD3 LYS A 12 5.380 7.924 3.054 1.00 0.00 H new ATOM 0 HE2 LYS A 12 5.777 6.947 0.764 1.00 0.00 H new ATOM 0 HE3 LYS A 12 5.102 8.396 0.047 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 7.504 8.506 0.146 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 6.825 9.706 1.137 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 7.479 8.302 1.832 1.00 0.00 H new ATOM 217 N THR A 13 2.151 7.989 5.154 1.00 0.00 N ATOM 218 CA THR A 13 0.958 8.668 5.630 1.00 0.00 C ATOM 219 C THR A 13 0.223 9.334 4.465 1.00 0.00 C ATOM 220 O THR A 13 0.780 10.193 3.784 1.00 0.00 O ATOM 221 CB THR A 13 1.378 9.651 6.725 1.00 0.00 C ATOM 222 OG1 THR A 13 1.944 8.823 7.736 1.00 0.00 O ATOM 223 CG2 THR A 13 0.180 10.311 7.410 1.00 0.00 C ATOM 0 H THR A 13 3.005 8.544 5.201 1.00 0.00 H new ATOM 0 HA THR A 13 0.247 7.963 6.061 1.00 0.00 H new ATOM 0 HB THR A 13 2.019 10.421 6.295 1.00 0.00 H new ATOM 0 HG1 THR A 13 2.245 9.380 8.484 1.00 0.00 H new ATOM 0 HG21 THR A 13 0.534 10.999 8.178 1.00 0.00 H new ATOM 0 HG22 THR A 13 -0.404 10.861 6.672 1.00 0.00 H new ATOM 0 HG23 THR A 13 -0.444 9.544 7.869 1.00 0.00 H new ATOM 231 N CYS A 14 -1.018 8.912 4.272 1.00 0.00 N ATOM 232 CA CYS A 14 -1.836 9.456 3.201 1.00 0.00 C ATOM 233 C CYS A 14 -1.704 10.980 3.223 1.00 0.00 C ATOM 234 O CYS A 14 -1.975 11.615 4.241 1.00 0.00 O ATOM 235 CB CYS A 14 -3.294 9.008 3.319 1.00 0.00 C ATOM 236 SG CYS A 14 -3.585 7.239 2.950 1.00 0.00 S ATOM 0 H CYS A 14 -1.477 8.199 4.839 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.484 9.075 2.242 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -3.643 9.216 4.331 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -3.900 9.610 2.643 1.00 0.00 H new ATOM 241 N PRO A 15 -1.276 11.537 2.059 1.00 0.00 N ATOM 242 CA PRO A 15 -1.105 12.975 1.935 1.00 0.00 C ATOM 243 C PRO A 15 -2.457 13.680 1.816 1.00 0.00 C ATOM 244 O PRO A 15 -3.499 13.028 1.768 1.00 0.00 O ATOM 245 CB PRO A 15 -0.226 13.162 0.709 1.00 0.00 C ATOM 246 CG PRO A 15 -0.322 11.863 -0.075 1.00 0.00 C ATOM 247 CD PRO A 15 -0.945 10.816 0.833 1.00 0.00 C ATOM 0 HA PRO A 15 -0.639 13.421 2.814 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -0.567 14.006 0.109 1.00 0.00 H new ATOM 0 HB3 PRO A 15 0.805 13.370 0.996 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -0.928 12.001 -0.970 1.00 0.00 H new ATOM 0 HG3 PRO A 15 0.666 11.543 -0.405 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -1.834 10.377 0.380 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -0.251 9.999 1.029 1.00 0.00 H new ATOM 255 N ALA A 16 -2.397 15.002 1.770 1.00 0.00 N ATOM 256 CA ALA A 16 -3.604 15.803 1.657 1.00 0.00 C ATOM 257 C ALA A 16 -4.432 15.305 0.470 1.00 0.00 C ATOM 258 O ALA A 16 -3.909 15.142 -0.631 1.00 0.00 O ATOM 259 CB ALA A 16 -3.227 17.280 1.526 1.00 0.00 C ATOM 0 H ALA A 16 -1.531 15.539 1.809 1.00 0.00 H new ATOM 0 HA ALA A 16 -4.217 15.702 2.553 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -4.133 17.881 1.441 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -2.666 17.592 2.407 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -2.613 17.421 0.636 1.00 0.00 H new ATOM 265 N GLY A 17 -5.710 15.078 0.735 1.00 0.00 N ATOM 266 CA GLY A 17 -6.615 14.601 -0.297 1.00 0.00 C ATOM 267 C GLY A 17 -7.128 13.197 0.028 1.00 0.00 C ATOM 268 O GLY A 17 -8.316 12.916 -0.125 1.00 0.00 O ATOM 0 H GLY A 17 -6.140 15.216 1.649 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -7.457 15.286 -0.392 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -6.102 14.591 -1.259 1.00 0.00 H new ATOM 272 N LYS A 18 -6.208 12.354 0.472 1.00 0.00 N ATOM 273 CA LYS A 18 -6.552 10.986 0.820 1.00 0.00 C ATOM 274 C LYS A 18 -6.440 10.806 2.335 1.00 0.00 C ATOM 275 O LYS A 18 -5.501 11.303 2.955 1.00 0.00 O ATOM 276 CB LYS A 18 -5.701 9.998 0.019 1.00 0.00 C ATOM 277 CG LYS A 18 -5.796 10.284 -1.481 1.00 0.00 C ATOM 278 CD LYS A 18 -4.546 11.011 -1.980 1.00 0.00 C ATOM 279 CE LYS A 18 -4.668 11.354 -3.466 1.00 0.00 C ATOM 280 NZ LYS A 18 -3.458 12.066 -3.935 1.00 0.00 N ATOM 0 H LYS A 18 -5.224 12.592 0.599 1.00 0.00 H new ATOM 0 HA LYS A 18 -7.586 10.773 0.549 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -4.662 10.064 0.340 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -6.033 8.980 0.221 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -5.919 9.348 -2.026 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -6.679 10.890 -1.684 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -4.397 11.924 -1.403 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -3.668 10.385 -1.818 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -4.808 10.441 -4.046 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -5.549 11.974 -3.631 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -3.558 12.291 -4.945 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -3.342 12.946 -3.394 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -2.623 11.461 -3.796 1.00 0.00 H new ATOM 294 N ASN A 19 -7.412 10.095 2.889 1.00 0.00 N ATOM 295 CA ASN A 19 -7.434 9.844 4.320 1.00 0.00 C ATOM 296 C ASN A 19 -7.969 8.434 4.577 1.00 0.00 C ATOM 297 O ASN A 19 -8.363 8.111 5.697 1.00 0.00 O ATOM 298 CB ASN A 19 -8.350 10.836 5.039 1.00 0.00 C ATOM 299 CG ASN A 19 -7.754 12.245 5.022 1.00 0.00 C ATOM 300 OD1 ASN A 19 -6.594 12.453 4.705 1.00 0.00 O ATOM 301 ND2 ASN A 19 -8.609 13.199 5.380 1.00 0.00 N ATOM 0 H ASN A 19 -8.190 9.685 2.372 1.00 0.00 H new ATOM 0 HA ASN A 19 -6.417 9.953 4.698 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -9.329 10.846 4.560 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -8.503 10.514 6.069 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -8.307 14.173 5.401 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -9.567 12.957 5.634 1.00 0.00 H new ATOM 308 N LEU A 20 -7.965 7.632 3.523 1.00 0.00 N ATOM 309 CA LEU A 20 -8.445 6.264 3.621 1.00 0.00 C ATOM 310 C LEU A 20 -7.472 5.334 2.895 1.00 0.00 C ATOM 311 O LEU A 20 -6.716 5.773 2.029 1.00 0.00 O ATOM 312 CB LEU A 20 -9.885 6.164 3.115 1.00 0.00 C ATOM 313 CG LEU A 20 -10.927 6.970 3.893 1.00 0.00 C ATOM 314 CD1 LEU A 20 -12.181 7.205 3.049 1.00 0.00 C ATOM 315 CD2 LEU A 20 -11.253 6.298 5.229 1.00 0.00 C ATOM 0 H LEU A 20 -7.637 7.903 2.596 1.00 0.00 H new ATOM 0 HA LEU A 20 -8.475 5.944 4.663 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -9.907 6.488 2.075 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -10.182 5.115 3.128 1.00 0.00 H new ATOM 0 HG LEU A 20 -10.503 7.949 4.119 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -12.905 7.780 3.626 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -11.915 7.757 2.148 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -12.618 6.246 2.771 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -11.996 6.891 5.763 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -11.649 5.299 5.047 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -10.347 6.225 5.830 1.00 0.00 H new ATOM 327 N CYS A 21 -7.522 4.065 3.274 1.00 0.00 N ATOM 328 CA CYS A 21 -6.654 3.069 2.669 1.00 0.00 C ATOM 329 C CYS A 21 -7.510 2.158 1.787 1.00 0.00 C ATOM 330 O CYS A 21 -8.583 1.719 2.198 1.00 0.00 O ATOM 331 CB CYS A 21 -5.880 2.277 3.725 1.00 0.00 C ATOM 332 SG CYS A 21 -5.187 3.286 5.086 1.00 0.00 S ATOM 0 H CYS A 21 -8.150 3.704 3.992 1.00 0.00 H new ATOM 0 HA CYS A 21 -5.901 3.564 2.056 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -6.542 1.523 4.151 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -5.065 1.745 3.235 1.00 0.00 H new ATOM 337 N TYR A 22 -7.003 1.901 0.590 1.00 0.00 N ATOM 338 CA TYR A 22 -7.708 1.051 -0.354 1.00 0.00 C ATOM 339 C TYR A 22 -6.957 -0.263 -0.576 1.00 0.00 C ATOM 340 O TYR A 22 -5.729 -0.275 -0.655 1.00 0.00 O ATOM 341 CB TYR A 22 -7.751 1.828 -1.672 1.00 0.00 C ATOM 342 CG TYR A 22 -6.561 1.556 -2.594 1.00 0.00 C ATOM 343 CD1 TYR A 22 -6.406 0.313 -3.173 1.00 0.00 C ATOM 344 CD2 TYR A 22 -5.641 2.554 -2.846 1.00 0.00 C ATOM 345 CE1 TYR A 22 -5.286 0.057 -4.040 1.00 0.00 C ATOM 346 CE2 TYR A 22 -4.521 2.298 -3.714 1.00 0.00 C ATOM 347 CZ TYR A 22 -4.399 1.062 -4.268 1.00 0.00 C ATOM 348 OH TYR A 22 -3.341 0.820 -5.088 1.00 0.00 O ATOM 0 H TYR A 22 -6.113 2.267 0.253 1.00 0.00 H new ATOM 0 HA TYR A 22 -8.702 0.806 0.020 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -8.671 1.577 -2.200 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -7.790 2.895 -1.452 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -7.125 -0.468 -2.976 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -5.761 3.527 -2.392 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -5.153 -0.911 -4.499 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -3.794 3.070 -3.920 1.00 0.00 H new ATOM 0 HH TYR A 22 -2.791 1.628 -5.160 1.00 0.00 H new ATOM 358 N LYS A 23 -7.725 -1.339 -0.668 1.00 0.00 N ATOM 359 CA LYS A 23 -7.147 -2.655 -0.879 1.00 0.00 C ATOM 360 C LYS A 23 -8.027 -3.444 -1.850 1.00 0.00 C ATOM 361 O LYS A 23 -9.142 -3.833 -1.507 1.00 0.00 O ATOM 362 CB LYS A 23 -6.921 -3.362 0.459 1.00 0.00 C ATOM 363 CG LYS A 23 -6.512 -4.820 0.247 1.00 0.00 C ATOM 364 CD LYS A 23 -7.619 -5.773 0.704 1.00 0.00 C ATOM 365 CE LYS A 23 -7.598 -5.948 2.224 1.00 0.00 C ATOM 366 NZ LYS A 23 -8.716 -6.813 2.661 1.00 0.00 N ATOM 0 H LYS A 23 -8.743 -1.326 -0.600 1.00 0.00 H new ATOM 0 HA LYS A 23 -6.162 -2.569 -1.338 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -6.147 -2.842 1.023 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -7.832 -3.319 1.055 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -6.293 -4.990 -0.807 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -5.596 -5.029 0.800 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -8.589 -5.386 0.392 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -7.492 -6.742 0.221 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -6.649 -6.387 2.533 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -7.672 -4.975 2.709 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -8.687 -6.922 3.695 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -9.620 -6.379 2.383 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -8.628 -7.747 2.212 1.00 0.00 H new ATOM 380 N MET A 24 -7.492 -3.658 -3.044 1.00 0.00 N ATOM 381 CA MET A 24 -8.215 -4.393 -4.067 1.00 0.00 C ATOM 382 C MET A 24 -7.721 -5.839 -4.154 1.00 0.00 C ATOM 383 O MET A 24 -6.524 -6.098 -4.046 1.00 0.00 O ATOM 384 CB MET A 24 -8.024 -3.706 -5.421 1.00 0.00 C ATOM 385 CG MET A 24 -8.943 -4.318 -6.480 1.00 0.00 C ATOM 386 SD MET A 24 -8.251 -4.069 -8.106 1.00 0.00 S ATOM 387 CE MET A 24 -7.064 -5.401 -8.145 1.00 0.00 C ATOM 0 H MET A 24 -6.566 -3.335 -3.325 1.00 0.00 H new ATOM 0 HA MET A 24 -9.272 -4.404 -3.802 1.00 0.00 H new ATOM 0 HB2 MET A 24 -8.233 -2.640 -5.325 1.00 0.00 H new ATOM 0 HB3 MET A 24 -6.985 -3.800 -5.737 1.00 0.00 H new ATOM 0 HG2 MET A 24 -9.072 -5.384 -6.290 1.00 0.00 H new ATOM 0 HG3 MET A 24 -9.932 -3.862 -6.423 1.00 0.00 H new ATOM 0 HE1 MET A 24 -6.180 -5.085 -8.700 1.00 0.00 H new ATOM 0 HE2 MET A 24 -6.778 -5.664 -7.126 1.00 0.00 H new ATOM 0 HE3 MET A 24 -7.507 -6.269 -8.633 1.00 0.00 H new ATOM 397 N PHE A 25 -8.670 -6.743 -4.349 1.00 0.00 N ATOM 398 CA PHE A 25 -8.347 -8.156 -4.452 1.00 0.00 C ATOM 399 C PHE A 25 -9.319 -8.874 -5.391 1.00 0.00 C ATOM 400 O PHE A 25 -10.289 -8.280 -5.858 1.00 0.00 O ATOM 401 CB PHE A 25 -8.481 -8.749 -3.048 1.00 0.00 C ATOM 402 CG PHE A 25 -9.795 -8.398 -2.347 1.00 0.00 C ATOM 403 CD1 PHE A 25 -9.935 -7.197 -1.726 1.00 0.00 C ATOM 404 CD2 PHE A 25 -10.824 -9.288 -2.346 1.00 0.00 C ATOM 405 CE1 PHE A 25 -11.154 -6.871 -1.075 1.00 0.00 C ATOM 406 CE2 PHE A 25 -12.044 -8.962 -1.696 1.00 0.00 C ATOM 407 CZ PHE A 25 -12.183 -7.761 -1.074 1.00 0.00 C ATOM 0 H PHE A 25 -9.662 -6.524 -4.438 1.00 0.00 H new ATOM 0 HA PHE A 25 -7.340 -8.279 -4.851 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -8.394 -9.834 -3.113 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -7.650 -8.399 -2.436 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -9.118 -6.490 -1.728 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -10.713 -10.242 -2.839 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -11.264 -5.917 -0.581 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -12.861 -9.668 -1.696 1.00 0.00 H new ATOM 0 HZ PHE A 25 -13.110 -7.513 -0.579 1.00 0.00 H new ATOM 417 N MET A 26 -9.024 -10.142 -5.639 1.00 0.00 N ATOM 418 CA MET A 26 -9.860 -10.947 -6.514 1.00 0.00 C ATOM 419 C MET A 26 -10.930 -11.693 -5.715 1.00 0.00 C ATOM 420 O MET A 26 -10.633 -12.299 -4.687 1.00 0.00 O ATOM 421 CB MET A 26 -8.989 -11.954 -7.267 1.00 0.00 C ATOM 422 CG MET A 26 -8.490 -11.367 -8.589 1.00 0.00 C ATOM 423 SD MET A 26 -6.808 -10.796 -8.407 1.00 0.00 S ATOM 424 CE MET A 26 -6.583 -9.989 -9.983 1.00 0.00 C ATOM 0 H MET A 26 -8.218 -10.631 -5.250 1.00 0.00 H new ATOM 0 HA MET A 26 -10.358 -10.284 -7.221 1.00 0.00 H new ATOM 0 HB2 MET A 26 -8.139 -12.239 -6.648 1.00 0.00 H new ATOM 0 HB3 MET A 26 -9.561 -12.861 -7.461 1.00 0.00 H new ATOM 0 HG2 MET A 26 -8.544 -12.121 -9.375 1.00 0.00 H new ATOM 0 HG3 MET A 26 -9.132 -10.541 -8.895 1.00 0.00 H new ATOM 0 HE1 MET A 26 -5.577 -9.573 -10.038 1.00 0.00 H new ATOM 0 HE2 MET A 26 -6.720 -10.714 -10.786 1.00 0.00 H new ATOM 0 HE3 MET A 26 -7.314 -9.187 -10.089 1.00 0.00 H new ATOM 434 N VAL A 27 -12.154 -11.626 -6.219 1.00 0.00 N ATOM 435 CA VAL A 27 -13.270 -12.288 -5.566 1.00 0.00 C ATOM 436 C VAL A 27 -13.096 -13.803 -5.679 1.00 0.00 C ATOM 437 O VAL A 27 -13.764 -14.450 -6.484 1.00 0.00 O ATOM 438 CB VAL A 27 -14.591 -11.792 -6.157 1.00 0.00 C ATOM 439 CG1 VAL A 27 -15.775 -12.579 -5.591 1.00 0.00 C ATOM 440 CG2 VAL A 27 -14.768 -10.291 -5.922 1.00 0.00 C ATOM 0 H VAL A 27 -12.397 -11.123 -7.072 1.00 0.00 H new ATOM 0 HA VAL A 27 -13.292 -12.042 -4.504 1.00 0.00 H new ATOM 0 HB VAL A 27 -14.560 -11.961 -7.233 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -16.702 -12.206 -6.028 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -15.659 -13.635 -5.833 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -15.809 -12.457 -4.508 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -15.715 -9.965 -6.352 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -14.767 -10.088 -4.851 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -13.949 -9.750 -6.395 1.00 0.00 H new ATOM 450 N ALA A 28 -12.194 -14.326 -4.861 1.00 0.00 N ATOM 451 CA ALA A 28 -11.923 -15.753 -4.859 1.00 0.00 C ATOM 452 C ALA A 28 -10.989 -16.090 -3.694 1.00 0.00 C ATOM 453 O ALA A 28 -11.158 -17.114 -3.035 1.00 0.00 O ATOM 454 CB ALA A 28 -11.339 -16.164 -6.212 1.00 0.00 C ATOM 0 H ALA A 28 -11.641 -13.786 -4.195 1.00 0.00 H new ATOM 0 HA ALA A 28 -12.844 -16.318 -4.716 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -11.136 -17.235 -6.210 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -12.053 -15.931 -7.002 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -10.412 -15.619 -6.389 1.00 0.00 H new ATOM 460 N ALA A 29 -10.025 -15.207 -3.477 1.00 0.00 N ATOM 461 CA ALA A 29 -9.064 -15.398 -2.404 1.00 0.00 C ATOM 462 C ALA A 29 -9.155 -14.221 -1.430 1.00 0.00 C ATOM 463 O ALA A 29 -8.326 -13.313 -1.469 1.00 0.00 O ATOM 464 CB ALA A 29 -7.663 -15.558 -2.996 1.00 0.00 C ATOM 0 H ALA A 29 -9.889 -14.358 -4.026 1.00 0.00 H new ATOM 0 HA ALA A 29 -9.287 -16.307 -1.845 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -6.942 -15.701 -2.191 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -7.644 -16.424 -3.658 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -7.403 -14.663 -3.561 1.00 0.00 H new ATOM 470 N PRO A 30 -10.196 -14.277 -0.556 1.00 0.00 N ATOM 471 CA PRO A 30 -10.405 -13.228 0.426 1.00 0.00 C ATOM 472 C PRO A 30 -9.394 -13.337 1.570 1.00 0.00 C ATOM 473 O PRO A 30 -9.777 -13.417 2.736 1.00 0.00 O ATOM 474 CB PRO A 30 -11.843 -13.401 0.886 1.00 0.00 C ATOM 475 CG PRO A 30 -12.239 -14.815 0.494 1.00 0.00 C ATOM 476 CD PRO A 30 -11.197 -15.337 -0.481 1.00 0.00 C ATOM 0 HA PRO A 30 -10.249 -12.231 0.015 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -11.929 -13.256 1.963 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -12.495 -12.667 0.413 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -12.292 -15.455 1.375 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -13.228 -14.821 0.036 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -10.759 -16.271 -0.130 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -11.635 -15.538 -1.459 1.00 0.00 H new ATOM 484 N HIS A 31 -8.123 -13.339 1.195 1.00 0.00 N ATOM 485 CA HIS A 31 -7.055 -13.437 2.175 1.00 0.00 C ATOM 486 C HIS A 31 -5.798 -12.754 1.633 1.00 0.00 C ATOM 487 O HIS A 31 -5.149 -11.986 2.343 1.00 0.00 O ATOM 488 CB HIS A 31 -6.814 -14.895 2.571 1.00 0.00 C ATOM 489 CG HIS A 31 -5.633 -15.094 3.491 1.00 0.00 C ATOM 490 ND1 HIS A 31 -4.587 -15.950 3.194 1.00 0.00 N ATOM 491 CD2 HIS A 31 -5.344 -14.539 4.703 1.00 0.00 C ATOM 492 CE1 HIS A 31 -3.714 -15.905 4.190 1.00 0.00 C ATOM 493 NE2 HIS A 31 -4.186 -15.031 5.124 1.00 0.00 N ATOM 0 H HIS A 31 -7.809 -13.274 0.227 1.00 0.00 H new ATOM 0 HA HIS A 31 -7.344 -12.916 3.088 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -7.710 -15.282 3.057 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -6.662 -15.486 1.668 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -5.954 -13.821 5.230 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -2.791 -16.463 4.251 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -3.725 -14.794 6.002 1.00 0.00 H new ATOM 501 N VAL A 32 -5.491 -13.059 0.381 1.00 0.00 N ATOM 502 CA VAL A 32 -4.322 -12.484 -0.264 1.00 0.00 C ATOM 503 C VAL A 32 -4.758 -11.316 -1.152 1.00 0.00 C ATOM 504 O VAL A 32 -5.484 -11.510 -2.126 1.00 0.00 O ATOM 505 CB VAL A 32 -3.562 -13.567 -1.031 1.00 0.00 C ATOM 506 CG1 VAL A 32 -2.310 -12.992 -1.697 1.00 0.00 C ATOM 507 CG2 VAL A 32 -3.206 -14.740 -0.116 1.00 0.00 C ATOM 0 H VAL A 32 -6.031 -13.697 -0.204 1.00 0.00 H new ATOM 0 HA VAL A 32 -3.632 -12.087 0.480 1.00 0.00 H new ATOM 0 HB VAL A 32 -4.217 -13.942 -1.817 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -1.788 -13.783 -2.236 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -2.598 -12.206 -2.396 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -1.651 -12.576 -0.935 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -2.666 -15.496 -0.687 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -2.579 -14.386 0.702 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -4.119 -15.175 0.290 1.00 0.00 H new ATOM 517 N PRO A 33 -4.284 -10.099 -0.775 1.00 0.00 N ATOM 518 CA PRO A 33 -4.617 -8.900 -1.526 1.00 0.00 C ATOM 519 C PRO A 33 -3.830 -8.839 -2.837 1.00 0.00 C ATOM 520 O PRO A 33 -3.097 -9.769 -3.169 1.00 0.00 O ATOM 521 CB PRO A 33 -4.299 -7.747 -0.588 1.00 0.00 C ATOM 522 CG PRO A 33 -3.370 -8.316 0.472 1.00 0.00 C ATOM 523 CD PRO A 33 -3.422 -9.832 0.373 1.00 0.00 C ATOM 0 HA PRO A 33 -5.663 -8.871 -1.830 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -3.823 -6.927 -1.125 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -5.208 -7.348 -0.137 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -2.352 -7.958 0.319 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -3.677 -7.988 1.465 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -2.427 -10.254 0.228 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -3.826 -10.275 1.283 1.00 0.00 H new ATOM 531 N VAL A 34 -4.010 -7.734 -3.546 1.00 0.00 N ATOM 532 CA VAL A 34 -3.326 -7.539 -4.813 1.00 0.00 C ATOM 533 C VAL A 34 -2.680 -6.152 -4.831 1.00 0.00 C ATOM 534 O VAL A 34 -1.457 -6.033 -4.886 1.00 0.00 O ATOM 535 CB VAL A 34 -4.299 -7.760 -5.972 1.00 0.00 C ATOM 536 CG1 VAL A 34 -3.601 -7.565 -7.319 1.00 0.00 C ATOM 537 CG2 VAL A 34 -4.949 -9.143 -5.887 1.00 0.00 C ATOM 0 H VAL A 34 -4.619 -6.965 -3.267 1.00 0.00 H new ATOM 0 HA VAL A 34 -2.527 -8.271 -4.932 1.00 0.00 H new ATOM 0 HB VAL A 34 -5.089 -7.013 -5.892 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -4.315 -7.728 -8.126 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -3.208 -6.550 -7.382 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -2.781 -8.278 -7.411 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -5.636 -9.274 -6.723 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -4.177 -9.911 -5.928 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -5.498 -9.230 -4.949 1.00 0.00 H new ATOM 547 N LYS A 35 -3.531 -5.137 -4.783 1.00 0.00 N ATOM 548 CA LYS A 35 -3.059 -3.763 -4.793 1.00 0.00 C ATOM 549 C LYS A 35 -3.409 -3.099 -3.460 1.00 0.00 C ATOM 550 O LYS A 35 -4.377 -3.483 -2.806 1.00 0.00 O ATOM 551 CB LYS A 35 -3.605 -3.018 -6.013 1.00 0.00 C ATOM 552 CG LYS A 35 -2.795 -3.354 -7.268 1.00 0.00 C ATOM 553 CD LYS A 35 -3.484 -2.818 -8.524 1.00 0.00 C ATOM 554 CE LYS A 35 -2.675 -3.155 -9.779 1.00 0.00 C ATOM 555 NZ LYS A 35 -3.358 -2.644 -10.988 1.00 0.00 N ATOM 0 H LYS A 35 -4.545 -5.239 -4.737 1.00 0.00 H new ATOM 0 HA LYS A 35 -1.974 -3.733 -4.890 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -4.651 -3.284 -6.168 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -3.573 -1.944 -5.832 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -1.796 -2.926 -7.186 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -2.673 -4.434 -7.348 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -4.483 -3.245 -8.605 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -3.605 -1.738 -8.444 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -1.679 -2.719 -9.705 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -2.545 -4.234 -9.856 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -2.796 -2.881 -11.830 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -4.299 -3.080 -11.066 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -3.460 -1.611 -10.919 1.00 0.00 H new ATOM 569 N ARG A 36 -2.602 -2.112 -3.098 1.00 0.00 N ATOM 570 CA ARG A 36 -2.814 -1.391 -1.854 1.00 0.00 C ATOM 571 C ARG A 36 -2.155 -0.012 -1.922 1.00 0.00 C ATOM 572 O ARG A 36 -0.985 0.104 -2.285 1.00 0.00 O ATOM 573 CB ARG A 36 -2.242 -2.164 -0.664 1.00 0.00 C ATOM 574 CG ARG A 36 -2.913 -3.532 -0.527 1.00 0.00 C ATOM 575 CD ARG A 36 -2.183 -4.587 -1.361 1.00 0.00 C ATOM 576 NE ARG A 36 -1.341 -5.432 -0.485 1.00 0.00 N ATOM 577 CZ ARG A 36 -0.548 -6.416 -0.928 1.00 0.00 C ATOM 578 NH1 ARG A 36 -0.482 -6.685 -2.239 1.00 0.00 N ATOM 579 NH2 ARG A 36 0.181 -7.132 -0.061 1.00 0.00 N ATOM 0 H ARG A 36 -1.801 -1.795 -3.644 1.00 0.00 H new ATOM 0 HA ARG A 36 -3.889 -1.278 -1.715 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -1.167 -2.293 -0.792 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -2.387 -1.590 0.251 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -2.922 -3.833 0.520 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -3.952 -3.465 -0.848 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -2.906 -5.207 -1.892 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -1.564 -4.101 -2.116 1.00 0.00 H new ATOM 0 HE ARG A 36 -1.366 -5.254 0.519 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -1.036 -6.140 -2.900 1.00 0.00 H new ATOM 0 HH12 ARG A 36 0.122 -7.435 -2.576 1.00 0.00 H new ATOM 0 HH21 ARG A 36 0.132 -6.928 0.937 1.00 0.00 H new ATOM 0 HH22 ARG A 36 0.785 -7.881 -0.399 1.00 0.00 H new ATOM 593 N GLY A 37 -2.933 1.000 -1.567 1.00 0.00 N ATOM 594 CA GLY A 37 -2.440 2.366 -1.583 1.00 0.00 C ATOM 595 C GLY A 37 -3.392 3.302 -0.836 1.00 0.00 C ATOM 596 O GLY A 37 -4.241 2.848 -0.070 1.00 0.00 O ATOM 0 H GLY A 37 -3.903 0.901 -1.266 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -1.452 2.405 -1.124 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -2.327 2.703 -2.613 1.00 0.00 H new ATOM 600 N CYS A 38 -3.219 4.592 -1.085 1.00 0.00 N ATOM 601 CA CYS A 38 -4.053 5.596 -0.445 1.00 0.00 C ATOM 602 C CYS A 38 -5.206 5.936 -1.391 1.00 0.00 C ATOM 603 O CYS A 38 -5.155 5.617 -2.578 1.00 0.00 O ATOM 604 CB CYS A 38 -3.247 6.837 -0.058 1.00 0.00 C ATOM 605 SG CYS A 38 -2.313 6.688 1.509 1.00 0.00 S ATOM 0 H CYS A 38 -2.514 4.965 -1.721 1.00 0.00 H new ATOM 0 HA CYS A 38 -4.454 5.199 0.487 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -2.547 7.063 -0.862 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -3.927 7.685 0.020 1.00 0.00 H new ATOM 610 N ILE A 39 -6.219 6.579 -0.830 1.00 0.00 N ATOM 611 CA ILE A 39 -7.383 6.966 -1.608 1.00 0.00 C ATOM 612 C ILE A 39 -8.185 8.014 -0.833 1.00 0.00 C ATOM 613 O ILE A 39 -8.063 8.117 0.387 1.00 0.00 O ATOM 614 CB ILE A 39 -8.200 5.733 -2.000 1.00 0.00 C ATOM 615 CG1 ILE A 39 -9.031 6.003 -3.256 1.00 0.00 C ATOM 616 CG2 ILE A 39 -9.065 5.255 -0.832 1.00 0.00 C ATOM 617 CD1 ILE A 39 -9.240 4.718 -4.061 1.00 0.00 C ATOM 0 H ILE A 39 -6.258 6.842 0.155 1.00 0.00 H new ATOM 0 HA ILE A 39 -7.077 7.429 -2.546 1.00 0.00 H new ATOM 0 HB ILE A 39 -7.508 4.926 -2.239 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -9.997 6.421 -2.974 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -8.530 6.747 -3.875 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -9.636 4.378 -1.137 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -8.426 4.997 0.012 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -9.751 6.050 -0.538 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -9.834 4.937 -4.949 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -8.273 4.316 -4.362 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -9.763 3.985 -3.447 1.00 0.00 H new ATOM 629 N ASP A 40 -8.987 8.765 -1.573 1.00 0.00 N ATOM 630 CA ASP A 40 -9.809 9.801 -0.970 1.00 0.00 C ATOM 631 C ASP A 40 -11.265 9.335 -0.934 1.00 0.00 C ATOM 632 O ASP A 40 -11.903 9.361 0.117 1.00 0.00 O ATOM 633 CB ASP A 40 -9.747 11.096 -1.783 1.00 0.00 C ATOM 634 CG ASP A 40 -10.187 10.965 -3.242 1.00 0.00 C ATOM 635 OD1 ASP A 40 -9.470 10.266 -3.991 1.00 0.00 O ATOM 636 OD2 ASP A 40 -11.231 11.566 -3.576 1.00 0.00 O ATOM 0 H ASP A 40 -9.085 8.677 -2.584 1.00 0.00 H new ATOM 0 HA ASP A 40 -9.432 9.988 0.035 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -10.373 11.843 -1.296 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -8.725 11.473 -1.760 1.00 0.00 H new ATOM 641 N VAL A 41 -11.749 8.918 -2.095 1.00 0.00 N ATOM 642 CA VAL A 41 -13.118 8.447 -2.209 1.00 0.00 C ATOM 643 C VAL A 41 -13.115 6.932 -2.423 1.00 0.00 C ATOM 644 O VAL A 41 -12.477 6.433 -3.349 1.00 0.00 O ATOM 645 CB VAL A 41 -13.842 9.206 -3.323 1.00 0.00 C ATOM 646 CG1 VAL A 41 -13.389 8.720 -4.702 1.00 0.00 C ATOM 647 CG2 VAL A 41 -15.360 9.087 -3.171 1.00 0.00 C ATOM 0 H VAL A 41 -11.217 8.897 -2.965 1.00 0.00 H new ATOM 0 HA VAL A 41 -13.668 8.645 -1.289 1.00 0.00 H new ATOM 0 HB VAL A 41 -13.578 10.260 -3.236 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -13.919 9.276 -5.476 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -12.316 8.881 -4.810 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -13.609 7.657 -4.804 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -15.850 9.635 -3.975 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -15.649 8.037 -3.219 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -15.663 9.504 -2.210 1.00 0.00 H new ATOM 657 N CYS A 42 -13.835 6.242 -1.551 1.00 0.00 N ATOM 658 CA CYS A 42 -13.923 4.794 -1.632 1.00 0.00 C ATOM 659 C CYS A 42 -14.720 4.431 -2.887 1.00 0.00 C ATOM 660 O CYS A 42 -15.877 4.823 -3.027 1.00 0.00 O ATOM 661 CB CYS A 42 -14.543 4.193 -0.369 1.00 0.00 C ATOM 662 SG CYS A 42 -14.387 2.375 -0.227 1.00 0.00 S ATOM 0 H CYS A 42 -14.363 6.659 -0.784 1.00 0.00 H new ATOM 0 HA CYS A 42 -12.921 4.370 -1.703 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -14.076 4.653 0.502 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -15.600 4.456 -0.340 1.00 0.00 H new ATOM 667 N PRO A 43 -14.051 3.666 -3.791 1.00 0.00 N ATOM 668 CA PRO A 43 -14.684 3.246 -5.030 1.00 0.00 C ATOM 669 C PRO A 43 -15.694 2.125 -4.776 1.00 0.00 C ATOM 670 O PRO A 43 -15.709 1.528 -3.700 1.00 0.00 O ATOM 671 CB PRO A 43 -13.538 2.819 -5.932 1.00 0.00 C ATOM 672 CG PRO A 43 -12.352 2.577 -5.013 1.00 0.00 C ATOM 673 CD PRO A 43 -12.680 3.182 -3.659 1.00 0.00 C ATOM 0 HA PRO A 43 -15.265 4.041 -5.496 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -13.793 1.916 -6.486 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -13.311 3.591 -6.667 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -12.156 1.509 -4.916 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -11.451 3.031 -5.425 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -12.597 2.441 -2.864 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -11.996 3.994 -3.412 1.00 0.00 H new ATOM 681 N LYS A 44 -16.515 1.872 -5.785 1.00 0.00 N ATOM 682 CA LYS A 44 -17.526 0.833 -5.685 1.00 0.00 C ATOM 683 C LYS A 44 -16.877 -0.530 -5.935 1.00 0.00 C ATOM 684 O LYS A 44 -15.710 -0.605 -6.316 1.00 0.00 O ATOM 685 CB LYS A 44 -18.700 1.136 -6.619 1.00 0.00 C ATOM 686 CG LYS A 44 -19.997 0.528 -6.083 1.00 0.00 C ATOM 687 CD LYS A 44 -21.208 1.369 -6.495 1.00 0.00 C ATOM 688 CE LYS A 44 -21.404 2.550 -5.542 1.00 0.00 C ATOM 689 NZ LYS A 44 -22.132 2.120 -4.327 1.00 0.00 N ATOM 0 H LYS A 44 -16.501 2.369 -6.676 1.00 0.00 H new ATOM 0 HA LYS A 44 -17.947 0.806 -4.680 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -18.816 2.215 -6.725 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -18.491 0.739 -7.612 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -20.110 -0.488 -6.461 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -19.949 0.461 -4.996 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -21.071 1.736 -7.512 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -22.103 0.747 -6.498 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -20.435 2.966 -5.265 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -21.959 3.342 -6.044 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -22.257 2.933 -3.691 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -23.064 1.744 -4.595 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -21.588 1.380 -3.840 1.00 0.00 H new ATOM 703 N SER A 45 -17.662 -1.574 -5.712 1.00 0.00 N ATOM 704 CA SER A 45 -17.179 -2.930 -5.908 1.00 0.00 C ATOM 705 C SER A 45 -17.861 -3.557 -7.125 1.00 0.00 C ATOM 706 O SER A 45 -18.946 -3.134 -7.520 1.00 0.00 O ATOM 707 CB SER A 45 -17.421 -3.786 -4.664 1.00 0.00 C ATOM 708 OG SER A 45 -16.493 -3.491 -3.624 1.00 0.00 O ATOM 0 H SER A 45 -18.630 -1.508 -5.397 1.00 0.00 H new ATOM 0 HA SER A 45 -16.104 -2.888 -6.083 1.00 0.00 H new ATOM 0 HB2 SER A 45 -18.436 -3.621 -4.302 1.00 0.00 H new ATOM 0 HB3 SER A 45 -17.345 -4.841 -4.929 1.00 0.00 H new ATOM 0 HG SER A 45 -16.682 -4.057 -2.847 1.00 0.00 H new ATOM 714 N SER A 46 -17.196 -4.557 -7.686 1.00 0.00 N ATOM 715 CA SER A 46 -17.725 -5.247 -8.851 1.00 0.00 C ATOM 716 C SER A 46 -17.904 -6.734 -8.541 1.00 0.00 C ATOM 717 O SER A 46 -17.672 -7.170 -7.414 1.00 0.00 O ATOM 718 CB SER A 46 -16.809 -5.064 -10.062 1.00 0.00 C ATOM 719 OG SER A 46 -15.548 -5.702 -9.880 1.00 0.00 O ATOM 0 H SER A 46 -16.296 -4.906 -7.356 1.00 0.00 H new ATOM 0 HA SER A 46 -18.695 -4.814 -9.094 1.00 0.00 H new ATOM 0 HB2 SER A 46 -17.296 -5.470 -10.949 1.00 0.00 H new ATOM 0 HB3 SER A 46 -16.654 -4.000 -10.242 1.00 0.00 H new ATOM 0 HG SER A 46 -15.355 -5.777 -8.922 1.00 0.00 H new ATOM 725 N LEU A 47 -18.315 -7.473 -9.561 1.00 0.00 N ATOM 726 CA LEU A 47 -18.528 -8.903 -9.411 1.00 0.00 C ATOM 727 C LEU A 47 -17.201 -9.636 -9.616 1.00 0.00 C ATOM 728 O LEU A 47 -17.057 -10.790 -9.216 1.00 0.00 O ATOM 729 CB LEU A 47 -19.643 -9.379 -10.344 1.00 0.00 C ATOM 730 CG LEU A 47 -20.987 -8.661 -10.203 1.00 0.00 C ATOM 731 CD1 LEU A 47 -21.970 -9.122 -11.281 1.00 0.00 C ATOM 732 CD2 LEU A 47 -21.558 -8.838 -8.794 1.00 0.00 C ATOM 0 H LEU A 47 -18.506 -7.109 -10.494 1.00 0.00 H new ATOM 0 HA LEU A 47 -18.868 -9.134 -8.401 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -19.301 -9.269 -11.373 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -19.803 -10.444 -10.174 1.00 0.00 H new ATOM 0 HG LEU A 47 -20.822 -7.594 -10.352 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -22.917 -8.597 -11.158 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -21.558 -8.903 -12.266 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -22.136 -10.195 -11.187 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -22.513 -8.318 -8.721 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -21.706 -9.899 -8.592 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -20.862 -8.423 -8.065 1.00 0.00 H new ATOM 744 N LEU A 48 -16.264 -8.935 -10.238 1.00 0.00 N ATOM 745 CA LEU A 48 -14.953 -9.505 -10.500 1.00 0.00 C ATOM 746 C LEU A 48 -13.992 -9.098 -9.382 1.00 0.00 C ATOM 747 O LEU A 48 -13.535 -9.942 -8.612 1.00 0.00 O ATOM 748 CB LEU A 48 -14.470 -9.116 -11.899 1.00 0.00 C ATOM 749 CG LEU A 48 -13.040 -9.528 -12.253 1.00 0.00 C ATOM 750 CD1 LEU A 48 -12.885 -11.050 -12.225 1.00 0.00 C ATOM 751 CD2 LEU A 48 -12.615 -8.933 -13.597 1.00 0.00 C ATOM 0 H LEU A 48 -16.387 -7.978 -10.568 1.00 0.00 H new ATOM 0 HA LEU A 48 -15.003 -10.594 -10.497 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -15.146 -9.558 -12.631 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -14.551 -8.034 -12.002 1.00 0.00 H new ATOM 0 HG LEU A 48 -12.370 -9.122 -11.495 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -11.859 -11.316 -12.480 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -13.119 -11.421 -11.227 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -13.567 -11.499 -12.948 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -11.595 -9.241 -13.825 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -13.285 -9.288 -14.380 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -12.662 -7.845 -13.545 1.00 0.00 H new ATOM 763 N VAL A 49 -13.712 -7.804 -9.327 1.00 0.00 N ATOM 764 CA VAL A 49 -12.813 -7.274 -8.316 1.00 0.00 C ATOM 765 C VAL A 49 -13.633 -6.748 -7.136 1.00 0.00 C ATOM 766 O VAL A 49 -14.758 -6.283 -7.315 1.00 0.00 O ATOM 767 CB VAL A 49 -11.901 -6.211 -8.931 1.00 0.00 C ATOM 768 CG1 VAL A 49 -11.825 -4.971 -8.038 1.00 0.00 C ATOM 769 CG2 VAL A 49 -10.506 -6.777 -9.205 1.00 0.00 C ATOM 0 H VAL A 49 -14.092 -7.107 -9.967 1.00 0.00 H new ATOM 0 HA VAL A 49 -12.161 -8.060 -7.935 1.00 0.00 H new ATOM 0 HB VAL A 49 -12.333 -5.910 -9.885 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -11.170 -4.231 -8.498 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -12.822 -4.548 -7.917 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -11.428 -5.249 -7.062 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -9.878 -6.001 -9.642 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -10.062 -7.119 -8.270 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -10.583 -7.615 -9.898 1.00 0.00 H new ATOM 779 N LYS A 50 -13.038 -6.839 -5.956 1.00 0.00 N ATOM 780 CA LYS A 50 -13.699 -6.378 -4.747 1.00 0.00 C ATOM 781 C LYS A 50 -12.797 -5.372 -4.029 1.00 0.00 C ATOM 782 O LYS A 50 -11.676 -5.702 -3.644 1.00 0.00 O ATOM 783 CB LYS A 50 -14.110 -7.567 -3.875 1.00 0.00 C ATOM 784 CG LYS A 50 -15.632 -7.716 -3.834 1.00 0.00 C ATOM 785 CD LYS A 50 -16.057 -8.707 -2.749 1.00 0.00 C ATOM 786 CE LYS A 50 -16.258 -7.998 -1.408 1.00 0.00 C ATOM 787 NZ LYS A 50 -17.595 -7.364 -1.352 1.00 0.00 N ATOM 0 H LYS A 50 -12.105 -7.225 -5.811 1.00 0.00 H new ATOM 0 HA LYS A 50 -14.624 -5.857 -4.994 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -13.662 -8.481 -4.265 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -13.727 -7.431 -2.864 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -16.091 -6.746 -3.645 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -15.994 -8.056 -4.804 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -16.982 -9.202 -3.045 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -15.300 -9.484 -2.644 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -16.154 -8.714 -0.592 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -15.485 -7.242 -1.270 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -17.715 -6.887 -0.436 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -17.681 -6.667 -2.119 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -18.329 -8.092 -1.462 1.00 0.00 H new ATOM 801 N TYR A 51 -13.319 -4.165 -3.871 1.00 0.00 N ATOM 802 CA TYR A 51 -12.575 -3.109 -3.206 1.00 0.00 C ATOM 803 C TYR A 51 -13.092 -2.885 -1.784 1.00 0.00 C ATOM 804 O TYR A 51 -14.298 -2.772 -1.568 1.00 0.00 O ATOM 805 CB TYR A 51 -12.816 -1.842 -4.029 1.00 0.00 C ATOM 806 CG TYR A 51 -11.794 -1.621 -5.145 1.00 0.00 C ATOM 807 CD1 TYR A 51 -10.575 -1.040 -4.860 1.00 0.00 C ATOM 808 CD2 TYR A 51 -12.090 -2.002 -6.438 1.00 0.00 C ATOM 809 CE1 TYR A 51 -9.613 -0.832 -5.910 1.00 0.00 C ATOM 810 CE2 TYR A 51 -11.128 -1.795 -7.489 1.00 0.00 C ATOM 811 CZ TYR A 51 -9.937 -1.219 -7.173 1.00 0.00 C ATOM 812 OH TYR A 51 -9.028 -1.023 -8.166 1.00 0.00 O ATOM 0 H TYR A 51 -14.249 -3.895 -4.192 1.00 0.00 H new ATOM 0 HA TYR A 51 -11.519 -3.369 -3.137 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -13.813 -1.890 -4.468 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -12.802 -0.980 -3.362 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -10.343 -0.741 -3.848 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -13.044 -2.456 -6.662 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -8.655 -0.379 -5.700 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -11.347 -2.090 -8.505 1.00 0.00 H new ATOM 0 HH TYR A 51 -8.599 -1.875 -8.390 1.00 0.00 H new ATOM 822 N VAL A 52 -12.154 -2.829 -0.849 1.00 0.00 N ATOM 823 CA VAL A 52 -12.500 -2.620 0.547 1.00 0.00 C ATOM 824 C VAL A 52 -11.610 -1.521 1.129 1.00 0.00 C ATOM 825 O VAL A 52 -10.385 -1.618 1.081 1.00 0.00 O ATOM 826 CB VAL A 52 -12.399 -3.941 1.313 1.00 0.00 C ATOM 827 CG1 VAL A 52 -12.441 -3.702 2.824 1.00 0.00 C ATOM 828 CG2 VAL A 52 -13.499 -4.912 0.880 1.00 0.00 C ATOM 0 H VAL A 52 -11.155 -2.925 -1.031 1.00 0.00 H new ATOM 0 HA VAL A 52 -13.533 -2.284 0.640 1.00 0.00 H new ATOM 0 HB VAL A 52 -11.438 -4.396 1.072 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -12.368 -4.656 3.345 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -11.606 -3.064 3.115 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -13.379 -3.215 3.089 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -13.404 -5.842 1.440 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -14.475 -4.468 1.077 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -13.403 -5.118 -0.186 1.00 0.00 H new ATOM 838 N CYS A 53 -12.262 -0.500 1.667 1.00 0.00 N ATOM 839 CA CYS A 53 -11.545 0.617 2.259 1.00 0.00 C ATOM 840 C CYS A 53 -11.669 0.516 3.781 1.00 0.00 C ATOM 841 O CYS A 53 -12.585 -0.128 4.291 1.00 0.00 O ATOM 842 CB CYS A 53 -12.056 1.960 1.732 1.00 0.00 C ATOM 843 SG CYS A 53 -12.415 1.994 -0.062 1.00 0.00 S ATOM 0 H CYS A 53 -13.278 -0.423 1.705 1.00 0.00 H new ATOM 0 HA CYS A 53 -10.493 0.567 1.978 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -12.963 2.226 2.275 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -11.315 2.727 1.955 1.00 0.00 H new ATOM 848 N CYS A 54 -10.735 1.161 4.463 1.00 0.00 N ATOM 849 CA CYS A 54 -10.729 1.152 5.916 1.00 0.00 C ATOM 850 C CYS A 54 -10.042 2.430 6.401 1.00 0.00 C ATOM 851 O CYS A 54 -9.091 2.903 5.780 1.00 0.00 O ATOM 852 CB CYS A 54 -10.054 -0.104 6.471 1.00 0.00 C ATOM 853 SG CYS A 54 -8.638 -0.714 5.486 1.00 0.00 S ATOM 0 H CYS A 54 -9.977 1.694 4.037 1.00 0.00 H new ATOM 0 HA CYS A 54 -11.754 1.128 6.286 1.00 0.00 H new ATOM 0 HB2 CYS A 54 -9.711 0.103 7.485 1.00 0.00 H new ATOM 0 HB3 CYS A 54 -10.798 -0.898 6.542 1.00 0.00 H new ATOM 858 N ASN A 55 -10.550 2.954 7.507 1.00 0.00 N ATOM 859 CA ASN A 55 -9.998 4.168 8.083 1.00 0.00 C ATOM 860 C ASN A 55 -9.146 3.807 9.301 1.00 0.00 C ATOM 861 O ASN A 55 -9.286 4.413 10.363 1.00 0.00 O ATOM 862 CB ASN A 55 -11.108 5.113 8.546 1.00 0.00 C ATOM 863 CG ASN A 55 -11.975 4.456 9.622 1.00 0.00 C ATOM 864 OD1 ASN A 55 -12.064 3.244 9.729 1.00 0.00 O ATOM 865 ND2 ASN A 55 -12.606 5.320 10.411 1.00 0.00 N ATOM 0 H ASN A 55 -11.339 2.559 8.020 1.00 0.00 H new ATOM 0 HA ASN A 55 -9.400 4.663 7.318 1.00 0.00 H new ATOM 0 HB2 ASN A 55 -10.669 6.031 8.938 1.00 0.00 H new ATOM 0 HB3 ASN A 55 -11.729 5.395 7.696 1.00 0.00 H new ATOM 0 HD21 ASN A 55 -13.208 4.980 11.161 1.00 0.00 H new ATOM 0 HD22 ASN A 55 -12.488 6.323 10.267 1.00 0.00 H new ATOM 872 N THR A 56 -8.281 2.822 9.108 1.00 0.00 N ATOM 873 CA THR A 56 -7.406 2.374 10.178 1.00 0.00 C ATOM 874 C THR A 56 -5.979 2.188 9.658 1.00 0.00 C ATOM 875 O THR A 56 -5.774 1.962 8.467 1.00 0.00 O ATOM 876 CB THR A 56 -8.005 1.099 10.776 1.00 0.00 C ATOM 877 OG1 THR A 56 -8.624 0.453 9.667 1.00 0.00 O ATOM 878 CG2 THR A 56 -9.165 1.390 11.732 1.00 0.00 C ATOM 0 H THR A 56 -8.167 2.322 8.226 1.00 0.00 H new ATOM 0 HA THR A 56 -7.336 3.120 10.969 1.00 0.00 H new ATOM 0 HB THR A 56 -7.228 0.546 11.304 1.00 0.00 H new ATOM 0 HG1 THR A 56 -9.037 -0.385 9.965 1.00 0.00 H new ATOM 0 HG21 THR A 56 -9.554 0.452 12.128 1.00 0.00 H new ATOM 0 HG22 THR A 56 -8.812 2.012 12.554 1.00 0.00 H new ATOM 0 HG23 THR A 56 -9.956 1.913 11.195 1.00 0.00 H new ATOM 886 N ASP A 57 -5.031 2.290 10.577 1.00 0.00 N ATOM 887 CA ASP A 57 -3.629 2.137 10.226 1.00 0.00 C ATOM 888 C ASP A 57 -3.343 0.665 9.919 1.00 0.00 C ATOM 889 O ASP A 57 -3.968 -0.225 10.493 1.00 0.00 O ATOM 890 CB ASP A 57 -2.722 2.564 11.382 1.00 0.00 C ATOM 891 CG ASP A 57 -2.975 3.975 11.915 1.00 0.00 C ATOM 892 OD1 ASP A 57 -3.019 4.900 11.075 1.00 0.00 O ATOM 893 OD2 ASP A 57 -3.118 4.097 13.151 1.00 0.00 O ATOM 0 H ASP A 57 -5.206 2.477 11.564 1.00 0.00 H new ATOM 0 HA ASP A 57 -3.427 2.766 9.359 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -2.844 1.855 12.201 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -1.685 2.496 11.054 1.00 0.00 H new ATOM 898 N LYS A 58 -2.398 0.455 9.014 1.00 0.00 N ATOM 899 CA LYS A 58 -2.022 -0.893 8.624 1.00 0.00 C ATOM 900 C LYS A 58 -3.282 -1.749 8.483 1.00 0.00 C ATOM 901 O LYS A 58 -3.338 -2.866 8.993 1.00 0.00 O ATOM 902 CB LYS A 58 -0.995 -1.467 9.603 1.00 0.00 C ATOM 903 CG LYS A 58 0.209 -0.533 9.745 1.00 0.00 C ATOM 904 CD LYS A 58 0.235 0.121 11.127 1.00 0.00 C ATOM 905 CE LYS A 58 1.222 1.290 11.162 1.00 0.00 C ATOM 906 NZ LYS A 58 1.231 1.921 12.501 1.00 0.00 N ATOM 0 H LYS A 58 -1.882 1.196 8.540 1.00 0.00 H new ATOM 0 HA LYS A 58 -1.531 -0.885 7.651 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -1.460 -1.617 10.577 1.00 0.00 H new ATOM 0 HB3 LYS A 58 -0.662 -2.445 9.255 1.00 0.00 H new ATOM 0 HG2 LYS A 58 1.130 -1.094 9.587 1.00 0.00 H new ATOM 0 HG3 LYS A 58 0.169 0.237 8.975 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -0.763 0.475 11.384 1.00 0.00 H new ATOM 0 HD3 LYS A 58 0.514 -0.618 11.878 1.00 0.00 H new ATOM 0 HE2 LYS A 58 2.223 0.936 10.913 1.00 0.00 H new ATOM 0 HE3 LYS A 58 0.948 2.028 10.408 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 1.906 2.712 12.507 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 0.279 2.276 12.724 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 1.514 1.219 13.214 1.00 0.00 H new ATOM 920 N CYS A 59 -4.263 -1.191 7.788 1.00 0.00 N ATOM 921 CA CYS A 59 -5.519 -1.889 7.573 1.00 0.00 C ATOM 922 C CYS A 59 -5.499 -2.491 6.166 1.00 0.00 C ATOM 923 O CYS A 59 -5.835 -3.660 5.983 1.00 0.00 O ATOM 924 CB CYS A 59 -6.721 -0.967 7.782 1.00 0.00 C ATOM 925 SG CYS A 59 -7.049 0.192 6.405 1.00 0.00 S ATOM 0 H CYS A 59 -4.213 -0.263 7.367 1.00 0.00 H new ATOM 0 HA CYS A 59 -5.625 -2.687 8.307 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -7.608 -1.580 7.941 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -6.565 -0.391 8.694 1.00 0.00 H new ATOM 930 N ASN A 60 -5.102 -1.665 5.209 1.00 0.00 N ATOM 931 CA ASN A 60 -5.034 -2.102 3.825 1.00 0.00 C ATOM 932 C ASN A 60 -3.745 -2.896 3.608 1.00 0.00 C ATOM 933 O ASN A 60 -2.904 -2.978 4.501 1.00 0.00 O ATOM 934 CB ASN A 60 -5.020 -0.906 2.871 1.00 0.00 C ATOM 935 CG ASN A 60 -3.695 -0.147 2.963 1.00 0.00 C ATOM 936 OD1 ASN A 60 -3.074 -0.054 4.009 1.00 0.00 O ATOM 937 ND2 ASN A 60 -3.297 0.389 1.812 1.00 0.00 N ATOM 0 H ASN A 60 -4.824 -0.696 5.365 1.00 0.00 H new ATOM 0 HA ASN A 60 -5.911 -2.716 3.621 1.00 0.00 H new ATOM 0 HB2 ASN A 60 -5.176 -1.250 1.849 1.00 0.00 H new ATOM 0 HB3 ASN A 60 -5.845 -0.235 3.111 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -2.424 0.915 1.769 1.00 0.00 H new ATOM 0 HD22 ASN A 60 -3.865 0.274 0.972 1.00 0.00 H new