USER MOD reduce.3.24.130724 H: found=0, std=0, add=442, rem=0, adj=12 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 Set 1.1: A 24 MET CE :methyl 173:sc= 0 (180deg=0) USER MOD Set 1.2: A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 LEU N :NH3+ -161:sc= -0.102 (180deg=-0.72) 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+ -174:sc= -0.0114 (180deg=-0.0827) USER MOD Single : A 11 SER OG : rot -36:sc= -0.0936 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 ASN : amide:sc= -0.5 K(o=-0.5,f=-3.6!) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -169:sc= 0.0299 (180deg=0.0167) 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=-0.0071) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0224) USER MOD Single : A 45 SER OG : rot 160:sc= 0.0119 USER MOD Single : A 46 SER OG : rot -17:sc= 1.52 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 ASN : amide:sc= -0.0848 K(o=-0.085,f=-5.4!) USER MOD Single : A 56 THR OG1 : rot 180:sc= -0.0589 USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 ASN : amide:sc= -1.66! C(o=-1.7!,f=-5.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -3.961 8.552 9.875 1.00 0.00 N ATOM 2 CA LEU A 1 -4.110 8.069 8.512 1.00 0.00 C ATOM 3 C LEU A 1 -2.780 7.480 8.036 1.00 0.00 C ATOM 4 O LEU A 1 -2.080 8.090 7.229 1.00 0.00 O ATOM 5 CB LEU A 1 -4.650 9.178 7.607 1.00 0.00 C ATOM 6 CG LEU A 1 -5.816 9.994 8.169 1.00 0.00 C ATOM 7 CD1 LEU A 1 -6.097 11.220 7.297 1.00 0.00 C ATOM 8 CD2 LEU A 1 -7.059 9.121 8.349 1.00 0.00 C ATOM 0 H1 LEU A 1 -4.899 8.651 10.313 1.00 0.00 H new ATOM 0 H2 LEU A 1 -3.393 7.875 10.423 1.00 0.00 H new ATOM 0 H3 LEU A 1 -3.484 9.476 9.866 1.00 0.00 H new ATOM 0 HA LEU A 1 -4.847 7.267 8.470 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -3.833 9.861 7.376 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -4.967 8.729 6.665 1.00 0.00 H new ATOM 0 HG LEU A 1 -5.534 10.359 9.156 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -6.930 11.783 7.718 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -5.211 11.854 7.264 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -6.351 10.898 6.287 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -7.873 9.725 8.750 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -7.355 8.706 7.385 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -6.836 8.308 9.040 1.00 0.00 H new ATOM 20 N LYS A 2 -2.472 6.301 8.557 1.00 0.00 N ATOM 21 CA LYS A 2 -1.239 5.623 8.196 1.00 0.00 C ATOM 22 C LYS A 2 -1.574 4.318 7.470 1.00 0.00 C ATOM 23 O LYS A 2 -1.984 3.342 8.098 1.00 0.00 O ATOM 24 CB LYS A 2 -0.352 5.432 9.427 1.00 0.00 C ATOM 25 CG LYS A 2 1.081 5.079 9.022 1.00 0.00 C ATOM 26 CD LYS A 2 2.067 5.421 10.140 1.00 0.00 C ATOM 27 CE LYS A 2 3.464 4.884 9.822 1.00 0.00 C ATOM 28 NZ LYS A 2 4.457 5.422 10.779 1.00 0.00 N ATOM 0 H LYS A 2 -3.055 5.798 9.226 1.00 0.00 H new ATOM 0 HA LYS A 2 -0.657 6.233 7.505 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -0.351 6.344 10.024 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -0.761 4.641 10.055 1.00 0.00 H new ATOM 0 HG2 LYS A 2 1.145 4.016 8.788 1.00 0.00 H new ATOM 0 HG3 LYS A 2 1.351 5.622 8.116 1.00 0.00 H new ATOM 0 HD2 LYS A 2 2.111 6.502 10.273 1.00 0.00 H new ATOM 0 HD3 LYS A 2 1.716 4.998 11.081 1.00 0.00 H new ATOM 0 HE2 LYS A 2 3.460 3.795 9.867 1.00 0.00 H new ATOM 0 HE3 LYS A 2 3.743 5.160 8.805 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 5.399 5.047 10.549 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 4.472 6.460 10.717 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 4.198 5.137 11.745 1.00 0.00 H new ATOM 42 N CYS A 3 -1.385 4.341 6.159 1.00 0.00 N ATOM 43 CA CYS A 3 -1.662 3.172 5.342 1.00 0.00 C ATOM 44 C CYS A 3 -0.330 2.611 4.839 1.00 0.00 C ATOM 45 O CYS A 3 0.636 3.354 4.671 1.00 0.00 O ATOM 46 CB CYS A 3 -2.615 3.500 4.190 1.00 0.00 C ATOM 47 SG CYS A 3 -4.001 4.610 4.633 1.00 0.00 S ATOM 0 H CYS A 3 -1.043 5.151 5.642 1.00 0.00 H new ATOM 0 HA CYS A 3 -2.169 2.417 5.943 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.043 3.960 3.384 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.025 2.568 3.799 1.00 0.00 H new ATOM 52 N LYS A 4 -0.323 1.306 4.612 1.00 0.00 N ATOM 53 CA LYS A 4 0.875 0.637 4.132 1.00 0.00 C ATOM 54 C LYS A 4 0.793 0.484 2.612 1.00 0.00 C ATOM 55 O LYS A 4 -0.297 0.481 2.043 1.00 0.00 O ATOM 56 CB LYS A 4 1.083 -0.685 4.873 1.00 0.00 C ATOM 57 CG LYS A 4 1.839 -0.465 6.185 1.00 0.00 C ATOM 58 CD LYS A 4 1.922 -1.761 6.994 1.00 0.00 C ATOM 59 CE LYS A 4 3.055 -2.654 6.484 1.00 0.00 C ATOM 60 NZ LYS A 4 3.035 -3.962 7.177 1.00 0.00 N ATOM 0 H LYS A 4 -1.127 0.694 4.751 1.00 0.00 H new ATOM 0 HA LYS A 4 1.759 1.238 4.345 1.00 0.00 H new ATOM 0 HB2 LYS A 4 0.117 -1.147 5.079 1.00 0.00 H new ATOM 0 HB3 LYS A 4 1.639 -1.377 4.240 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.844 -0.099 5.973 1.00 0.00 H new ATOM 0 HG3 LYS A 4 1.338 0.304 6.773 1.00 0.00 H new ATOM 0 HD2 LYS A 4 2.084 -1.527 8.046 1.00 0.00 H new ATOM 0 HD3 LYS A 4 0.975 -2.296 6.928 1.00 0.00 H new ATOM 0 HE2 LYS A 4 2.953 -2.803 5.409 1.00 0.00 H new ATOM 0 HE3 LYS A 4 4.015 -2.164 6.648 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 3.810 -4.556 6.819 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 3.155 -3.815 8.200 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 2.126 -4.435 6.999 1.00 0.00 H new ATOM 74 N LYS A 5 1.961 0.362 1.998 1.00 0.00 N ATOM 75 CA LYS A 5 2.035 0.209 0.555 1.00 0.00 C ATOM 76 C LYS A 5 2.590 -1.177 0.221 1.00 0.00 C ATOM 77 O LYS A 5 2.687 -2.037 1.095 1.00 0.00 O ATOM 78 CB LYS A 5 2.835 1.357 -0.065 1.00 0.00 C ATOM 79 CG LYS A 5 2.439 2.699 0.555 1.00 0.00 C ATOM 80 CD LYS A 5 3.522 3.202 1.511 1.00 0.00 C ATOM 81 CE LYS A 5 4.454 4.192 0.811 1.00 0.00 C ATOM 82 NZ LYS A 5 5.220 3.515 -0.259 1.00 0.00 N ATOM 0 H LYS A 5 2.863 0.366 2.473 1.00 0.00 H new ATOM 0 HA LYS A 5 1.040 0.269 0.114 1.00 0.00 H new ATOM 0 HB2 LYS A 5 3.901 1.184 0.084 1.00 0.00 H new ATOM 0 HB3 LYS A 5 2.664 1.385 -1.141 1.00 0.00 H new ATOM 0 HG2 LYS A 5 2.275 3.434 -0.233 1.00 0.00 H new ATOM 0 HG3 LYS A 5 1.496 2.592 1.092 1.00 0.00 H new ATOM 0 HD2 LYS A 5 3.057 3.681 2.373 1.00 0.00 H new ATOM 0 HD3 LYS A 5 4.099 2.358 1.889 1.00 0.00 H new ATOM 0 HE2 LYS A 5 3.872 5.011 0.388 1.00 0.00 H new ATOM 0 HE3 LYS A 5 5.140 4.630 1.536 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 5.920 4.175 -0.656 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 5.710 2.687 0.136 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 4.570 3.207 -1.010 1.00 0.00 H new ATOM 184 N SER A 11 5.560 1.640 5.672 1.00 0.00 N ATOM 185 CA SER A 11 4.353 2.367 6.025 1.00 0.00 C ATOM 186 C SER A 11 4.545 3.862 5.759 1.00 0.00 C ATOM 187 O SER A 11 5.651 4.383 5.897 1.00 0.00 O ATOM 188 CB SER A 11 3.976 2.132 7.489 1.00 0.00 C ATOM 189 OG SER A 11 4.992 2.585 8.381 1.00 0.00 O ATOM 0 HA SER A 11 3.537 1.996 5.404 1.00 0.00 H new ATOM 0 HB2 SER A 11 3.042 2.649 7.710 1.00 0.00 H new ATOM 0 HB3 SER A 11 3.798 1.069 7.652 1.00 0.00 H new ATOM 0 HG SER A 11 5.873 2.418 7.985 1.00 0.00 H new ATOM 195 N LYS A 12 3.452 4.509 5.384 1.00 0.00 N ATOM 196 CA LYS A 12 3.486 5.933 5.098 1.00 0.00 C ATOM 197 C LYS A 12 2.111 6.540 5.382 1.00 0.00 C ATOM 198 O LYS A 12 1.093 5.857 5.275 1.00 0.00 O ATOM 199 CB LYS A 12 3.985 6.181 3.673 1.00 0.00 C ATOM 200 CG LYS A 12 4.155 7.678 3.405 1.00 0.00 C ATOM 201 CD LYS A 12 5.341 8.245 4.188 1.00 0.00 C ATOM 202 CE LYS A 12 5.692 9.654 3.707 1.00 0.00 C ATOM 203 NZ LYS A 12 6.818 10.205 4.495 1.00 0.00 N ATOM 0 H LYS A 12 2.537 4.073 5.271 1.00 0.00 H new ATOM 0 HA LYS A 12 4.198 6.436 5.753 1.00 0.00 H new ATOM 0 HB2 LYS A 12 4.936 5.671 3.523 1.00 0.00 H new ATOM 0 HB3 LYS A 12 3.280 5.758 2.958 1.00 0.00 H new ATOM 0 HG2 LYS A 12 4.306 7.845 2.338 1.00 0.00 H new ATOM 0 HG3 LYS A 12 3.244 8.207 3.685 1.00 0.00 H new ATOM 0 HD2 LYS A 12 5.101 8.269 5.251 1.00 0.00 H new ATOM 0 HD3 LYS A 12 6.205 7.591 4.071 1.00 0.00 H new ATOM 0 HE2 LYS A 12 5.958 9.628 2.650 1.00 0.00 H new ATOM 0 HE3 LYS A 12 4.822 10.304 3.801 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 7.044 11.162 4.156 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 6.551 10.248 5.499 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 7.652 9.593 4.384 1.00 0.00 H new ATOM 217 N THR A 13 2.124 7.815 5.739 1.00 0.00 N ATOM 218 CA THR A 13 0.890 8.521 6.040 1.00 0.00 C ATOM 219 C THR A 13 0.294 9.120 4.765 1.00 0.00 C ATOM 220 O THR A 13 0.937 9.925 4.093 1.00 0.00 O ATOM 221 CB THR A 13 1.193 9.565 7.117 1.00 0.00 C ATOM 222 OG1 THR A 13 1.638 8.796 8.231 1.00 0.00 O ATOM 223 CG2 THR A 13 -0.069 10.264 7.627 1.00 0.00 C ATOM 0 H THR A 13 2.970 8.378 5.827 1.00 0.00 H new ATOM 0 HA THR A 13 0.131 7.842 6.429 1.00 0.00 H new ATOM 0 HB THR A 13 1.883 10.308 6.718 1.00 0.00 H new ATOM 0 HG1 THR A 13 1.858 9.395 8.975 1.00 0.00 H new ATOM 0 HG21 THR A 13 0.202 10.994 8.389 1.00 0.00 H new ATOM 0 HG22 THR A 13 -0.564 10.771 6.799 1.00 0.00 H new ATOM 0 HG23 THR A 13 -0.745 9.525 8.057 1.00 0.00 H new ATOM 231 N CYS A 14 -0.928 8.703 4.469 1.00 0.00 N ATOM 232 CA CYS A 14 -1.619 9.188 3.286 1.00 0.00 C ATOM 233 C CYS A 14 -1.468 10.709 3.231 1.00 0.00 C ATOM 234 O CYS A 14 -1.947 11.416 4.117 1.00 0.00 O ATOM 235 CB CYS A 14 -3.087 8.759 3.272 1.00 0.00 C ATOM 236 SG CYS A 14 -3.365 6.983 2.928 1.00 0.00 S ATOM 0 H CYS A 14 -1.458 8.034 5.028 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.172 8.747 2.395 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -3.531 9.001 4.238 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -3.616 9.347 2.522 1.00 0.00 H new ATOM 241 N PRO A 15 -0.783 11.181 2.155 1.00 0.00 N ATOM 242 CA PRO A 15 -0.563 12.606 1.974 1.00 0.00 C ATOM 243 C PRO A 15 -1.843 13.303 1.508 1.00 0.00 C ATOM 244 O PRO A 15 -2.807 12.644 1.119 1.00 0.00 O ATOM 245 CB PRO A 15 0.568 12.704 0.963 1.00 0.00 C ATOM 246 CG PRO A 15 0.626 11.352 0.270 1.00 0.00 C ATOM 247 CD PRO A 15 -0.202 10.373 1.087 1.00 0.00 C ATOM 0 HA PRO A 15 -0.295 13.112 2.902 1.00 0.00 H new ATOM 0 HB2 PRO A 15 0.382 13.503 0.245 1.00 0.00 H new ATOM 0 HB3 PRO A 15 1.513 12.931 1.455 1.00 0.00 H new ATOM 0 HG2 PRO A 15 0.237 11.427 -0.745 1.00 0.00 H new ATOM 0 HG3 PRO A 15 1.657 11.007 0.192 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -0.976 9.905 0.479 1.00 0.00 H new ATOM 0 HD3 PRO A 15 0.416 9.570 1.489 1.00 0.00 H new ATOM 255 N ALA A 16 -1.812 14.626 1.563 1.00 0.00 N ATOM 256 CA ALA A 16 -2.957 15.420 1.151 1.00 0.00 C ATOM 257 C ALA A 16 -3.570 14.807 -0.110 1.00 0.00 C ATOM 258 O ALA A 16 -2.854 14.473 -1.053 1.00 0.00 O ATOM 259 CB ALA A 16 -2.524 16.872 0.943 1.00 0.00 C ATOM 0 H ALA A 16 -1.011 15.169 1.887 1.00 0.00 H new ATOM 0 HA ALA A 16 -3.724 15.417 1.925 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -3.383 17.467 0.634 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -2.124 17.270 1.876 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -1.756 16.916 0.171 1.00 0.00 H new ATOM 265 N GLY A 17 -4.888 14.679 -0.086 1.00 0.00 N ATOM 266 CA GLY A 17 -5.605 14.112 -1.216 1.00 0.00 C ATOM 267 C GLY A 17 -6.287 12.798 -0.829 1.00 0.00 C ATOM 268 O GLY A 17 -7.438 12.562 -1.193 1.00 0.00 O ATOM 0 H GLY A 17 -5.478 14.958 0.698 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -6.351 14.822 -1.571 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -4.913 13.938 -2.040 1.00 0.00 H new ATOM 272 N LYS A 18 -5.548 11.978 -0.097 1.00 0.00 N ATOM 273 CA LYS A 18 -6.067 10.694 0.343 1.00 0.00 C ATOM 274 C LYS A 18 -6.091 10.655 1.872 1.00 0.00 C ATOM 275 O LYS A 18 -5.110 11.014 2.521 1.00 0.00 O ATOM 276 CB LYS A 18 -5.272 9.550 -0.289 1.00 0.00 C ATOM 277 CG LYS A 18 -5.219 9.694 -1.811 1.00 0.00 C ATOM 278 CD LYS A 18 -3.772 9.746 -2.307 1.00 0.00 C ATOM 279 CE LYS A 18 -3.140 11.108 -2.012 1.00 0.00 C ATOM 280 NZ LYS A 18 -1.855 11.249 -2.731 1.00 0.00 N ATOM 0 H LYS A 18 -4.594 12.178 0.203 1.00 0.00 H new ATOM 0 HA LYS A 18 -7.095 10.562 0.005 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -4.259 9.540 0.114 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -5.729 8.596 -0.026 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -5.737 8.856 -2.277 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -5.743 10.601 -2.113 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -3.190 8.959 -1.826 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -3.744 9.553 -3.379 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -3.821 11.904 -2.312 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -2.977 11.215 -0.940 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -1.439 12.179 -2.520 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -1.202 10.500 -2.425 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -2.019 11.168 -3.755 1.00 0.00 H new ATOM 294 N ASN A 19 -7.223 10.217 2.404 1.00 0.00 N ATOM 295 CA ASN A 19 -7.387 10.126 3.844 1.00 0.00 C ATOM 296 C ASN A 19 -7.938 8.745 4.205 1.00 0.00 C ATOM 297 O ASN A 19 -8.285 8.493 5.358 1.00 0.00 O ATOM 298 CB ASN A 19 -8.376 11.177 4.353 1.00 0.00 C ATOM 299 CG ASN A 19 -7.818 12.590 4.169 1.00 0.00 C ATOM 300 OD1 ASN A 19 -7.358 12.969 3.105 1.00 0.00 O ATOM 301 ND2 ASN A 19 -7.885 13.344 5.262 1.00 0.00 N ATOM 0 H ASN A 19 -8.035 9.921 1.863 1.00 0.00 H new ATOM 0 HA ASN A 19 -6.413 10.293 4.305 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -9.320 11.083 3.817 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -8.589 11.001 5.407 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -7.539 14.303 5.242 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -8.283 12.963 6.121 1.00 0.00 H new ATOM 308 N LEU A 20 -8.001 7.887 3.197 1.00 0.00 N ATOM 309 CA LEU A 20 -8.504 6.538 3.394 1.00 0.00 C ATOM 310 C LEU A 20 -7.534 5.540 2.758 1.00 0.00 C ATOM 311 O LEU A 20 -6.734 5.907 1.899 1.00 0.00 O ATOM 312 CB LEU A 20 -9.938 6.419 2.873 1.00 0.00 C ATOM 313 CG LEU A 20 -10.988 7.258 3.603 1.00 0.00 C ATOM 314 CD1 LEU A 20 -12.172 7.574 2.686 1.00 0.00 C ATOM 315 CD2 LEU A 20 -11.433 6.575 4.898 1.00 0.00 C ATOM 0 H LEU A 20 -7.712 8.100 2.242 1.00 0.00 H new ATOM 0 HA LEU A 20 -8.555 6.302 4.457 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -9.945 6.700 1.820 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -10.237 5.372 2.926 1.00 0.00 H new ATOM 0 HG LEU A 20 -10.532 8.209 3.880 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -12.904 8.171 3.230 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -11.821 8.132 1.818 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -12.635 6.644 2.357 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -12.180 7.193 5.397 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -11.864 5.601 4.666 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -10.573 6.444 5.554 1.00 0.00 H new ATOM 327 N CYS A 21 -7.637 4.297 3.206 1.00 0.00 N ATOM 328 CA CYS A 21 -6.779 3.243 2.692 1.00 0.00 C ATOM 329 C CYS A 21 -7.626 2.320 1.813 1.00 0.00 C ATOM 330 O CYS A 21 -8.688 1.862 2.230 1.00 0.00 O ATOM 331 CB CYS A 21 -6.085 2.477 3.821 1.00 0.00 C ATOM 332 SG CYS A 21 -5.537 3.513 5.226 1.00 0.00 S ATOM 0 H CYS A 21 -8.301 3.996 3.919 1.00 0.00 H new ATOM 0 HA CYS A 21 -5.980 3.681 2.094 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -6.766 1.713 4.195 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -5.219 1.958 3.410 1.00 0.00 H new ATOM 337 N TYR A 22 -7.123 2.075 0.612 1.00 0.00 N ATOM 338 CA TYR A 22 -7.820 1.215 -0.330 1.00 0.00 C ATOM 339 C TYR A 22 -7.071 -0.105 -0.525 1.00 0.00 C ATOM 340 O TYR A 22 -5.844 -0.121 -0.602 1.00 0.00 O ATOM 341 CB TYR A 22 -7.843 1.975 -1.657 1.00 0.00 C ATOM 342 CG TYR A 22 -6.644 1.685 -2.562 1.00 0.00 C ATOM 343 CD1 TYR A 22 -6.502 0.441 -3.143 1.00 0.00 C ATOM 344 CD2 TYR A 22 -5.703 2.667 -2.796 1.00 0.00 C ATOM 345 CE1 TYR A 22 -5.373 0.168 -3.994 1.00 0.00 C ATOM 346 CE2 TYR A 22 -4.574 2.394 -3.648 1.00 0.00 C ATOM 347 CZ TYR A 22 -4.465 1.158 -4.204 1.00 0.00 C ATOM 348 OH TYR A 22 -3.398 0.900 -5.008 1.00 0.00 O ATOM 0 H TYR A 22 -6.241 2.457 0.269 1.00 0.00 H new ATOM 0 HA TYR A 22 -8.820 0.978 0.034 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -8.758 1.723 -2.192 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -7.879 3.045 -1.451 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -7.238 -0.328 -2.959 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -5.813 3.640 -2.340 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -5.250 -0.801 -4.455 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -3.831 3.154 -3.841 1.00 0.00 H new ATOM 0 HH TYR A 22 -2.833 1.699 -5.068 1.00 0.00 H new ATOM 358 N LYS A 23 -7.842 -1.180 -0.598 1.00 0.00 N ATOM 359 CA LYS A 23 -7.267 -2.502 -0.782 1.00 0.00 C ATOM 360 C LYS A 23 -8.140 -3.303 -1.750 1.00 0.00 C ATOM 361 O LYS A 23 -9.272 -3.656 -1.423 1.00 0.00 O ATOM 362 CB LYS A 23 -7.057 -3.188 0.569 1.00 0.00 C ATOM 363 CG LYS A 23 -6.657 -4.653 0.383 1.00 0.00 C ATOM 364 CD LYS A 23 -7.762 -5.590 0.875 1.00 0.00 C ATOM 365 CE LYS A 23 -7.291 -7.045 0.869 1.00 0.00 C ATOM 366 NZ LYS A 23 -8.372 -7.943 1.334 1.00 0.00 N ATOM 0 H LYS A 23 -8.860 -1.163 -0.533 1.00 0.00 H new ATOM 0 HA LYS A 23 -6.277 -2.428 -1.232 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -6.283 -2.664 1.130 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -7.973 -3.129 1.157 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -6.453 -4.847 -0.670 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -5.735 -4.854 0.929 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -8.062 -5.306 1.883 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -8.641 -5.486 0.239 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -6.982 -7.329 -0.137 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -6.418 -7.153 1.513 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -7.985 -8.894 1.502 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -8.775 -7.572 2.218 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -9.116 -7.995 0.609 1.00 0.00 H new ATOM 380 N MET A 24 -7.581 -3.566 -2.922 1.00 0.00 N ATOM 381 CA MET A 24 -8.295 -4.319 -3.940 1.00 0.00 C ATOM 382 C MET A 24 -7.844 -5.781 -3.957 1.00 0.00 C ATOM 383 O MET A 24 -6.657 -6.070 -3.819 1.00 0.00 O ATOM 384 CB MET A 24 -8.043 -3.690 -5.311 1.00 0.00 C ATOM 385 CG MET A 24 -8.774 -4.462 -6.411 1.00 0.00 C ATOM 386 SD MET A 24 -7.599 -5.347 -7.421 1.00 0.00 S ATOM 387 CE MET A 24 -7.034 -4.022 -8.475 1.00 0.00 C ATOM 0 H MET A 24 -6.642 -3.271 -3.190 1.00 0.00 H new ATOM 0 HA MET A 24 -9.360 -4.290 -3.708 1.00 0.00 H new ATOM 0 HB2 MET A 24 -8.377 -2.653 -5.306 1.00 0.00 H new ATOM 0 HB3 MET A 24 -6.973 -3.679 -5.519 1.00 0.00 H new ATOM 0 HG2 MET A 24 -9.483 -5.161 -5.967 1.00 0.00 H new ATOM 0 HG3 MET A 24 -9.350 -3.773 -7.028 1.00 0.00 H new ATOM 0 HE1 MET A 24 -6.203 -4.373 -9.087 1.00 0.00 H new ATOM 0 HE2 MET A 24 -7.850 -3.698 -9.121 1.00 0.00 H new ATOM 0 HE3 MET A 24 -6.703 -3.184 -7.861 1.00 0.00 H new ATOM 397 N PHE A 25 -8.816 -6.665 -4.129 1.00 0.00 N ATOM 398 CA PHE A 25 -8.535 -8.090 -4.166 1.00 0.00 C ATOM 399 C PHE A 25 -9.537 -8.823 -5.060 1.00 0.00 C ATOM 400 O PHE A 25 -10.619 -8.309 -5.338 1.00 0.00 O ATOM 401 CB PHE A 25 -8.670 -8.610 -2.734 1.00 0.00 C ATOM 402 CG PHE A 25 -10.115 -8.705 -2.240 1.00 0.00 C ATOM 403 CD1 PHE A 25 -10.853 -9.816 -2.507 1.00 0.00 C ATOM 404 CD2 PHE A 25 -10.661 -7.679 -1.535 1.00 0.00 C ATOM 405 CE1 PHE A 25 -12.194 -9.904 -2.049 1.00 0.00 C ATOM 406 CE2 PHE A 25 -12.002 -7.767 -1.076 1.00 0.00 C ATOM 407 CZ PHE A 25 -12.740 -8.878 -1.343 1.00 0.00 C ATOM 0 H PHE A 25 -9.800 -6.422 -4.244 1.00 0.00 H new ATOM 0 HA PHE A 25 -7.537 -8.262 -4.568 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -8.210 -9.596 -2.672 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -8.111 -7.955 -2.066 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -10.419 -10.631 -3.067 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -10.075 -6.797 -1.324 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -12.780 -10.786 -2.261 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -12.436 -6.952 -0.515 1.00 0.00 H new ATOM 0 HZ PHE A 25 -13.760 -8.945 -0.994 1.00 0.00 H new ATOM 417 N MET A 26 -9.141 -10.014 -5.485 1.00 0.00 N ATOM 418 CA MET A 26 -9.991 -10.824 -6.341 1.00 0.00 C ATOM 419 C MET A 26 -10.901 -11.731 -5.510 1.00 0.00 C ATOM 420 O MET A 26 -10.424 -12.500 -4.678 1.00 0.00 O ATOM 421 CB MET A 26 -9.120 -11.680 -7.262 1.00 0.00 C ATOM 422 CG MET A 26 -8.822 -10.947 -8.572 1.00 0.00 C ATOM 423 SD MET A 26 -7.187 -10.232 -8.513 1.00 0.00 S ATOM 424 CE MET A 26 -7.182 -9.343 -10.061 1.00 0.00 C ATOM 0 H MET A 26 -8.243 -10.437 -5.252 1.00 0.00 H new ATOM 0 HA MET A 26 -10.618 -10.158 -6.934 1.00 0.00 H new ATOM 0 HB2 MET A 26 -8.185 -11.927 -6.758 1.00 0.00 H new ATOM 0 HB3 MET A 26 -9.626 -12.622 -7.475 1.00 0.00 H new ATOM 0 HG2 MET A 26 -8.895 -11.639 -9.411 1.00 0.00 H new ATOM 0 HG3 MET A 26 -9.564 -10.166 -8.738 1.00 0.00 H new ATOM 0 HE1 MET A 26 -6.226 -8.834 -10.185 1.00 0.00 H new ATOM 0 HE2 MET A 26 -7.330 -10.043 -10.883 1.00 0.00 H new ATOM 0 HE3 MET A 26 -7.987 -8.608 -10.061 1.00 0.00 H new ATOM 434 N VAL A 27 -12.195 -11.610 -5.766 1.00 0.00 N ATOM 435 CA VAL A 27 -13.176 -12.410 -5.052 1.00 0.00 C ATOM 436 C VAL A 27 -13.024 -13.877 -5.456 1.00 0.00 C ATOM 437 O VAL A 27 -13.813 -14.392 -6.247 1.00 0.00 O ATOM 438 CB VAL A 27 -14.582 -11.862 -5.306 1.00 0.00 C ATOM 439 CG1 VAL A 27 -15.638 -12.712 -4.596 1.00 0.00 C ATOM 440 CG2 VAL A 27 -14.684 -10.395 -4.884 1.00 0.00 C ATOM 0 H VAL A 27 -12.587 -10.971 -6.457 1.00 0.00 H new ATOM 0 HA VAL A 27 -13.007 -12.351 -3.977 1.00 0.00 H new ATOM 0 HB VAL A 27 -14.774 -11.916 -6.378 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -16.628 -12.301 -4.793 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -15.590 -13.736 -4.966 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -15.449 -12.705 -3.523 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -15.693 -10.031 -5.075 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -14.462 -10.306 -3.821 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -13.970 -9.802 -5.455 1.00 0.00 H new ATOM 450 N ALA A 28 -12.003 -14.509 -4.896 1.00 0.00 N ATOM 451 CA ALA A 28 -11.737 -15.908 -5.188 1.00 0.00 C ATOM 452 C ALA A 28 -10.627 -16.415 -4.266 1.00 0.00 C ATOM 453 O ALA A 28 -10.685 -17.544 -3.782 1.00 0.00 O ATOM 454 CB ALA A 28 -11.381 -16.061 -6.669 1.00 0.00 C ATOM 0 H ALA A 28 -11.350 -14.078 -4.242 1.00 0.00 H new ATOM 0 HA ALA A 28 -12.623 -16.515 -5.001 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -11.181 -17.110 -6.889 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -12.214 -15.714 -7.281 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -10.494 -15.468 -6.893 1.00 0.00 H new ATOM 460 N ALA A 29 -9.642 -15.556 -4.050 1.00 0.00 N ATOM 461 CA ALA A 29 -8.520 -15.903 -3.195 1.00 0.00 C ATOM 462 C ALA A 29 -8.465 -14.931 -2.014 1.00 0.00 C ATOM 463 O ALA A 29 -7.678 -13.985 -2.020 1.00 0.00 O ATOM 464 CB ALA A 29 -7.229 -15.895 -4.016 1.00 0.00 C ATOM 0 H ALA A 29 -9.598 -14.620 -4.453 1.00 0.00 H new ATOM 0 HA ALA A 29 -8.643 -16.908 -2.791 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -6.388 -16.155 -3.374 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -7.307 -16.622 -4.824 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -7.071 -14.902 -4.436 1.00 0.00 H new ATOM 470 N PRO A 30 -9.334 -15.203 -1.004 1.00 0.00 N ATOM 471 CA PRO A 30 -9.391 -14.364 0.181 1.00 0.00 C ATOM 472 C PRO A 30 -8.192 -14.624 1.095 1.00 0.00 C ATOM 473 O PRO A 30 -8.361 -15.011 2.251 1.00 0.00 O ATOM 474 CB PRO A 30 -10.721 -14.699 0.836 1.00 0.00 C ATOM 475 CG PRO A 30 -11.146 -16.038 0.255 1.00 0.00 C ATOM 476 CD PRO A 30 -10.281 -16.314 -0.963 1.00 0.00 C ATOM 0 HA PRO A 30 -9.334 -13.301 -0.053 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -10.619 -14.758 1.920 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -11.464 -13.929 0.627 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -11.027 -16.830 0.995 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -12.200 -16.016 -0.022 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -9.766 -17.270 -0.874 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -10.880 -16.358 -1.873 1.00 0.00 H new ATOM 484 N HIS A 31 -7.009 -14.400 0.544 1.00 0.00 N ATOM 485 CA HIS A 31 -5.782 -14.604 1.295 1.00 0.00 C ATOM 486 C HIS A 31 -4.678 -13.709 0.729 1.00 0.00 C ATOM 487 O HIS A 31 -3.975 -13.034 1.480 1.00 0.00 O ATOM 488 CB HIS A 31 -5.395 -16.084 1.312 1.00 0.00 C ATOM 489 CG HIS A 31 -4.060 -16.363 1.960 1.00 0.00 C ATOM 490 ND1 HIS A 31 -3.063 -17.094 1.338 1.00 0.00 N ATOM 491 CD2 HIS A 31 -3.569 -16.001 3.179 1.00 0.00 C ATOM 492 CE1 HIS A 31 -2.023 -17.164 2.156 1.00 0.00 C ATOM 493 NE2 HIS A 31 -2.339 -16.486 3.297 1.00 0.00 N ATOM 0 H HIS A 31 -6.874 -14.079 -0.415 1.00 0.00 H new ATOM 0 HA HIS A 31 -5.937 -14.317 2.335 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -6.167 -16.645 1.839 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -5.374 -16.455 0.287 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -4.092 -15.418 3.923 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -1.090 -17.669 1.955 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -1.730 -16.371 4.107 1.00 0.00 H new ATOM 501 N VAL A 32 -4.560 -13.733 -0.590 1.00 0.00 N ATOM 502 CA VAL A 32 -3.553 -12.932 -1.266 1.00 0.00 C ATOM 503 C VAL A 32 -4.215 -11.692 -1.871 1.00 0.00 C ATOM 504 O VAL A 32 -5.166 -11.806 -2.643 1.00 0.00 O ATOM 505 CB VAL A 32 -2.816 -13.782 -2.302 1.00 0.00 C ATOM 506 CG1 VAL A 32 -1.700 -12.981 -2.975 1.00 0.00 C ATOM 507 CG2 VAL A 32 -2.268 -15.063 -1.671 1.00 0.00 C ATOM 0 H VAL A 32 -5.145 -14.294 -1.209 1.00 0.00 H new ATOM 0 HA VAL A 32 -2.802 -12.586 -0.556 1.00 0.00 H new ATOM 0 HB VAL A 32 -3.533 -14.068 -3.071 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -1.192 -13.609 -3.707 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -2.127 -12.112 -3.476 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -0.985 -12.650 -2.222 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -1.749 -15.649 -2.429 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -1.573 -14.806 -0.872 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -3.092 -15.648 -1.262 1.00 0.00 H new ATOM 517 N PRO A 33 -3.673 -10.505 -1.487 1.00 0.00 N ATOM 518 CA PRO A 33 -4.201 -9.246 -1.983 1.00 0.00 C ATOM 519 C PRO A 33 -3.780 -9.009 -3.435 1.00 0.00 C ATOM 520 O PRO A 33 -3.137 -9.861 -4.046 1.00 0.00 O ATOM 521 CB PRO A 33 -3.665 -8.191 -1.029 1.00 0.00 C ATOM 522 CG PRO A 33 -2.487 -8.835 -0.315 1.00 0.00 C ATOM 523 CD PRO A 33 -2.547 -10.332 -0.574 1.00 0.00 C ATOM 0 HA PRO A 33 -5.291 -9.226 -2.005 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -3.353 -7.298 -1.570 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -4.431 -7.882 -0.318 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -1.547 -8.422 -0.680 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -2.531 -8.631 0.755 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -1.619 -10.695 -1.016 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -2.698 -10.888 0.351 1.00 0.00 H new ATOM 531 N VAL A 34 -4.159 -7.846 -3.945 1.00 0.00 N ATOM 532 CA VAL A 34 -3.828 -7.486 -5.313 1.00 0.00 C ATOM 533 C VAL A 34 -3.058 -6.164 -5.316 1.00 0.00 C ATOM 534 O VAL A 34 -1.941 -6.093 -5.827 1.00 0.00 O ATOM 535 CB VAL A 34 -5.099 -7.439 -6.164 1.00 0.00 C ATOM 536 CG1 VAL A 34 -4.792 -6.953 -7.582 1.00 0.00 C ATOM 537 CG2 VAL A 34 -5.792 -8.803 -6.190 1.00 0.00 C ATOM 0 H VAL A 34 -4.692 -7.141 -3.435 1.00 0.00 H new ATOM 0 HA VAL A 34 -3.181 -8.240 -5.760 1.00 0.00 H new ATOM 0 HB VAL A 34 -5.783 -6.724 -5.706 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -5.712 -6.929 -8.166 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -4.364 -5.952 -7.539 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -4.081 -7.632 -8.053 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -6.692 -8.742 -6.801 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -5.116 -9.547 -6.612 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -6.062 -9.093 -5.175 1.00 0.00 H new ATOM 547 N LYS A 35 -3.686 -5.149 -4.740 1.00 0.00 N ATOM 548 CA LYS A 35 -3.073 -3.833 -4.669 1.00 0.00 C ATOM 549 C LYS A 35 -3.446 -3.173 -3.340 1.00 0.00 C ATOM 550 O LYS A 35 -4.433 -3.550 -2.711 1.00 0.00 O ATOM 551 CB LYS A 35 -3.450 -3.001 -5.897 1.00 0.00 C ATOM 552 CG LYS A 35 -2.647 -3.438 -7.123 1.00 0.00 C ATOM 553 CD LYS A 35 -2.955 -2.545 -8.327 1.00 0.00 C ATOM 554 CE LYS A 35 -2.163 -2.991 -9.557 1.00 0.00 C ATOM 555 NZ LYS A 35 -2.477 -2.127 -10.717 1.00 0.00 N ATOM 0 H LYS A 35 -4.613 -5.211 -4.318 1.00 0.00 H new ATOM 0 HA LYS A 35 -1.986 -3.916 -4.690 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -4.516 -3.107 -6.099 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -3.267 -1.945 -5.696 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -1.581 -3.396 -6.898 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -2.881 -4.475 -7.365 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -4.022 -2.578 -8.546 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -2.711 -1.510 -8.088 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -1.095 -2.950 -9.344 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -2.401 -4.028 -9.794 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -1.931 -2.444 -11.544 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -3.493 -2.187 -10.930 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -2.228 -1.142 -10.494 1.00 0.00 H new ATOM 569 N ARG A 36 -2.636 -2.198 -2.953 1.00 0.00 N ATOM 570 CA ARG A 36 -2.867 -1.482 -1.711 1.00 0.00 C ATOM 571 C ARG A 36 -2.175 -0.118 -1.747 1.00 0.00 C ATOM 572 O ARG A 36 -0.962 -0.038 -1.931 1.00 0.00 O ATOM 573 CB ARG A 36 -2.348 -2.277 -0.511 1.00 0.00 C ATOM 574 CG ARG A 36 -3.374 -3.317 -0.057 1.00 0.00 C ATOM 575 CD ARG A 36 -2.925 -4.731 -0.431 1.00 0.00 C ATOM 576 NE ARG A 36 -1.727 -5.105 0.354 1.00 0.00 N ATOM 577 CZ ARG A 36 -1.763 -5.823 1.485 1.00 0.00 C ATOM 578 NH1 ARG A 36 -2.937 -6.248 1.971 1.00 0.00 N ATOM 579 NH2 ARG A 36 -0.626 -6.115 2.130 1.00 0.00 N ATOM 0 H ARG A 36 -1.819 -1.888 -3.478 1.00 0.00 H new ATOM 0 HA ARG A 36 -3.943 -1.345 -1.604 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -1.414 -2.773 -0.775 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -2.126 -1.597 0.311 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -3.513 -3.249 1.022 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -4.340 -3.105 -0.516 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -3.731 -5.440 -0.240 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -2.702 -4.781 -1.497 1.00 0.00 H new ATOM 0 HE ARG A 36 -0.817 -4.797 0.013 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -3.803 -6.025 1.480 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -2.965 -6.795 2.832 1.00 0.00 H new ATOM 0 HH21 ARG A 36 0.268 -5.791 1.760 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -0.654 -6.661 2.991 1.00 0.00 H new ATOM 593 N GLY A 37 -2.977 0.922 -1.570 1.00 0.00 N ATOM 594 CA GLY A 37 -2.457 2.279 -1.580 1.00 0.00 C ATOM 595 C GLY A 37 -3.411 3.237 -0.864 1.00 0.00 C ATOM 596 O GLY A 37 -4.250 2.808 -0.073 1.00 0.00 O ATOM 0 H GLY A 37 -3.983 0.852 -1.419 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -1.481 2.302 -1.095 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -2.310 2.608 -2.609 1.00 0.00 H new ATOM 600 N CYS A 38 -3.250 4.517 -1.166 1.00 0.00 N ATOM 601 CA CYS A 38 -4.087 5.539 -0.561 1.00 0.00 C ATOM 602 C CYS A 38 -5.179 5.921 -1.562 1.00 0.00 C ATOM 603 O CYS A 38 -5.048 5.664 -2.758 1.00 0.00 O ATOM 604 CB CYS A 38 -3.266 6.754 -0.121 1.00 0.00 C ATOM 605 SG CYS A 38 -2.221 6.479 1.356 1.00 0.00 S ATOM 0 H CYS A 38 -2.553 4.870 -1.822 1.00 0.00 H new ATOM 0 HA CYS A 38 -4.548 5.146 0.345 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -2.627 7.062 -0.949 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -3.947 7.581 0.082 1.00 0.00 H new ATOM 610 N ILE A 39 -6.232 6.529 -1.037 1.00 0.00 N ATOM 611 CA ILE A 39 -7.347 6.949 -1.869 1.00 0.00 C ATOM 612 C ILE A 39 -8.086 8.099 -1.183 1.00 0.00 C ATOM 613 O ILE A 39 -7.971 8.280 0.028 1.00 0.00 O ATOM 614 CB ILE A 39 -8.243 5.756 -2.206 1.00 0.00 C ATOM 615 CG1 ILE A 39 -8.988 5.984 -3.523 1.00 0.00 C ATOM 616 CG2 ILE A 39 -9.200 5.446 -1.053 1.00 0.00 C ATOM 617 CD1 ILE A 39 -9.355 4.653 -4.183 1.00 0.00 C ATOM 0 H ILE A 39 -6.337 6.741 -0.045 1.00 0.00 H new ATOM 0 HA ILE A 39 -6.987 7.328 -2.825 1.00 0.00 H new ATOM 0 HB ILE A 39 -7.608 4.880 -2.342 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -9.892 6.564 -3.338 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -8.367 6.570 -4.200 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -9.826 4.594 -1.319 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -8.626 5.210 -0.157 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -9.831 6.314 -0.861 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -9.884 4.844 -5.117 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -8.447 4.086 -4.389 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -9.996 4.080 -3.514 1.00 0.00 H new ATOM 629 N ASP A 40 -8.829 8.846 -1.986 1.00 0.00 N ATOM 630 CA ASP A 40 -9.587 9.973 -1.471 1.00 0.00 C ATOM 631 C ASP A 40 -11.046 9.556 -1.277 1.00 0.00 C ATOM 632 O ASP A 40 -11.605 9.727 -0.195 1.00 0.00 O ATOM 633 CB ASP A 40 -9.558 11.150 -2.449 1.00 0.00 C ATOM 634 CG ASP A 40 -10.159 12.451 -1.913 1.00 0.00 C ATOM 635 OD1 ASP A 40 -10.274 12.554 -0.673 1.00 0.00 O ATOM 636 OD2 ASP A 40 -10.489 13.313 -2.756 1.00 0.00 O ATOM 0 H ASP A 40 -8.922 8.693 -2.990 1.00 0.00 H new ATOM 0 HA ASP A 40 -9.137 10.278 -0.526 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -8.524 11.337 -2.738 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -10.095 10.865 -3.353 1.00 0.00 H new ATOM 641 N VAL A 41 -11.620 9.016 -2.342 1.00 0.00 N ATOM 642 CA VAL A 41 -13.003 8.572 -2.302 1.00 0.00 C ATOM 643 C VAL A 41 -13.053 7.055 -2.494 1.00 0.00 C ATOM 644 O VAL A 41 -12.344 6.509 -3.337 1.00 0.00 O ATOM 645 CB VAL A 41 -13.827 9.334 -3.342 1.00 0.00 C ATOM 646 CG1 VAL A 41 -13.530 8.827 -4.755 1.00 0.00 C ATOM 647 CG2 VAL A 41 -15.322 9.244 -3.030 1.00 0.00 C ATOM 0 H VAL A 41 -11.153 8.876 -3.238 1.00 0.00 H new ATOM 0 HA VAL A 41 -13.447 8.791 -1.331 1.00 0.00 H new ATOM 0 HB VAL A 41 -13.538 10.384 -3.295 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -14.129 9.385 -5.475 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -12.472 8.967 -4.977 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -13.778 7.768 -4.821 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -15.885 9.794 -3.784 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -15.633 8.199 -3.036 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -15.515 9.675 -2.048 1.00 0.00 H new ATOM 657 N CYS A 42 -13.898 6.417 -1.697 1.00 0.00 N ATOM 658 CA CYS A 42 -14.050 4.974 -1.768 1.00 0.00 C ATOM 659 C CYS A 42 -14.998 4.648 -2.924 1.00 0.00 C ATOM 660 O CYS A 42 -16.167 5.029 -2.899 1.00 0.00 O ATOM 661 CB CYS A 42 -14.544 4.391 -0.443 1.00 0.00 C ATOM 662 SG CYS A 42 -14.554 2.562 -0.365 1.00 0.00 S ATOM 0 H CYS A 42 -14.485 6.874 -0.999 1.00 0.00 H new ATOM 0 HA CYS A 42 -13.080 4.512 -1.953 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -13.915 4.771 0.362 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -15.555 4.754 -0.257 1.00 0.00 H new ATOM 667 N PRO A 43 -14.444 3.926 -3.935 1.00 0.00 N ATOM 668 CA PRO A 43 -15.228 3.544 -5.098 1.00 0.00 C ATOM 669 C PRO A 43 -16.187 2.401 -4.761 1.00 0.00 C ATOM 670 O PRO A 43 -16.178 1.887 -3.643 1.00 0.00 O ATOM 671 CB PRO A 43 -14.203 3.168 -6.156 1.00 0.00 C ATOM 672 CG PRO A 43 -12.907 2.907 -5.407 1.00 0.00 C ATOM 673 CD PRO A 43 -13.063 3.457 -3.999 1.00 0.00 C ATOM 0 HA PRO A 43 -15.872 4.348 -5.454 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -14.519 2.284 -6.709 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -14.079 3.971 -6.883 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -12.692 1.839 -5.378 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -12.070 3.387 -5.914 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -12.871 2.689 -3.250 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -12.360 4.269 -3.811 1.00 0.00 H new ATOM 681 N LYS A 44 -16.991 2.035 -5.749 1.00 0.00 N ATOM 682 CA LYS A 44 -17.954 0.962 -5.571 1.00 0.00 C ATOM 683 C LYS A 44 -17.284 -0.377 -5.888 1.00 0.00 C ATOM 684 O LYS A 44 -16.313 -0.426 -6.642 1.00 0.00 O ATOM 685 CB LYS A 44 -19.213 1.230 -6.398 1.00 0.00 C ATOM 686 CG LYS A 44 -20.447 0.619 -5.731 1.00 0.00 C ATOM 687 CD LYS A 44 -20.899 1.462 -4.537 1.00 0.00 C ATOM 688 CE LYS A 44 -22.308 1.068 -4.090 1.00 0.00 C ATOM 689 NZ LYS A 44 -22.317 -0.316 -3.565 1.00 0.00 N ATOM 0 H LYS A 44 -16.995 2.463 -6.675 1.00 0.00 H new ATOM 0 HA LYS A 44 -18.285 0.916 -4.534 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -19.353 2.305 -6.516 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -19.091 0.813 -7.398 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -21.258 0.545 -6.456 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -20.222 -0.395 -5.400 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -20.201 1.331 -3.710 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -20.881 2.518 -4.805 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -22.658 1.757 -3.321 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -22.998 1.149 -4.930 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -23.256 -0.532 -3.173 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -22.102 -0.981 -4.335 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -21.600 -0.408 -2.817 1.00 0.00 H new ATOM 703 N SER A 45 -17.828 -1.430 -5.296 1.00 0.00 N ATOM 704 CA SER A 45 -17.295 -2.765 -5.506 1.00 0.00 C ATOM 705 C SER A 45 -18.047 -3.456 -6.645 1.00 0.00 C ATOM 706 O SER A 45 -19.156 -3.056 -6.994 1.00 0.00 O ATOM 707 CB SER A 45 -17.385 -3.601 -4.227 1.00 0.00 C ATOM 708 OG SER A 45 -16.287 -3.357 -3.352 1.00 0.00 O ATOM 0 H SER A 45 -18.633 -1.386 -4.671 1.00 0.00 H new ATOM 0 HA SER A 45 -16.243 -2.674 -5.776 1.00 0.00 H new ATOM 0 HB2 SER A 45 -18.318 -3.374 -3.710 1.00 0.00 H new ATOM 0 HB3 SER A 45 -17.414 -4.659 -4.487 1.00 0.00 H new ATOM 0 HG SER A 45 -16.524 -3.639 -2.444 1.00 0.00 H new ATOM 714 N SER A 46 -17.412 -4.481 -7.194 1.00 0.00 N ATOM 715 CA SER A 46 -18.007 -5.232 -8.287 1.00 0.00 C ATOM 716 C SER A 46 -18.145 -6.704 -7.896 1.00 0.00 C ATOM 717 O SER A 46 -17.842 -7.082 -6.765 1.00 0.00 O ATOM 718 CB SER A 46 -17.176 -5.097 -9.564 1.00 0.00 C ATOM 719 OG SER A 46 -15.898 -5.713 -9.437 1.00 0.00 O ATOM 0 H SER A 46 -16.491 -4.809 -6.903 1.00 0.00 H new ATOM 0 HA SER A 46 -18.997 -4.821 -8.485 1.00 0.00 H new ATOM 0 HB2 SER A 46 -17.715 -5.549 -10.397 1.00 0.00 H new ATOM 0 HB3 SER A 46 -17.047 -4.041 -9.803 1.00 0.00 H new ATOM 0 HG SER A 46 -15.699 -5.861 -8.489 1.00 0.00 H new ATOM 725 N LEU A 47 -18.603 -7.497 -8.854 1.00 0.00 N ATOM 726 CA LEU A 47 -18.784 -8.921 -8.625 1.00 0.00 C ATOM 727 C LEU A 47 -17.459 -9.645 -8.870 1.00 0.00 C ATOM 728 O LEU A 47 -17.248 -10.747 -8.365 1.00 0.00 O ATOM 729 CB LEU A 47 -19.943 -9.456 -9.468 1.00 0.00 C ATOM 730 CG LEU A 47 -21.348 -9.085 -8.989 1.00 0.00 C ATOM 731 CD1 LEU A 47 -21.651 -7.611 -9.266 1.00 0.00 C ATOM 732 CD2 LEU A 47 -22.399 -10.011 -9.604 1.00 0.00 C ATOM 0 H LEU A 47 -18.854 -7.180 -9.791 1.00 0.00 H new ATOM 0 HA LEU A 47 -19.062 -9.108 -7.588 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -19.821 -9.094 -10.489 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -19.868 -10.543 -9.504 1.00 0.00 H new ATOM 0 HG LEU A 47 -21.388 -9.224 -7.909 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -22.656 -7.374 -8.916 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -20.927 -6.986 -8.742 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -21.586 -7.421 -10.337 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -23.389 -9.726 -9.247 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -22.367 -9.927 -10.690 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -22.191 -11.041 -9.313 1.00 0.00 H new ATOM 744 N LEU A 48 -16.602 -8.998 -9.645 1.00 0.00 N ATOM 745 CA LEU A 48 -15.303 -9.567 -9.963 1.00 0.00 C ATOM 746 C LEU A 48 -14.282 -9.111 -8.920 1.00 0.00 C ATOM 747 O LEU A 48 -13.755 -9.926 -8.164 1.00 0.00 O ATOM 748 CB LEU A 48 -14.907 -9.227 -11.401 1.00 0.00 C ATOM 749 CG LEU A 48 -13.533 -9.724 -11.854 1.00 0.00 C ATOM 750 CD1 LEU A 48 -13.479 -11.253 -11.865 1.00 0.00 C ATOM 751 CD2 LEU A 48 -13.153 -9.127 -13.210 1.00 0.00 C ATOM 0 H LEU A 48 -16.781 -8.085 -10.063 1.00 0.00 H new ATOM 0 HA LEU A 48 -15.342 -10.655 -9.916 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -15.660 -9.641 -12.072 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -14.936 -8.144 -11.518 1.00 0.00 H new ATOM 0 HG LEU A 48 -12.791 -9.381 -11.133 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -12.491 -11.580 -12.191 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -13.674 -11.631 -10.861 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -14.233 -11.639 -12.551 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -12.172 -9.497 -13.508 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -13.893 -9.418 -13.956 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -13.123 -8.040 -13.134 1.00 0.00 H new ATOM 763 N VAL A 49 -14.032 -7.809 -8.912 1.00 0.00 N ATOM 764 CA VAL A 49 -13.083 -7.235 -7.973 1.00 0.00 C ATOM 765 C VAL A 49 -13.842 -6.656 -6.777 1.00 0.00 C ATOM 766 O VAL A 49 -15.034 -6.369 -6.874 1.00 0.00 O ATOM 767 CB VAL A 49 -12.206 -6.201 -8.682 1.00 0.00 C ATOM 768 CG1 VAL A 49 -11.045 -5.761 -7.789 1.00 0.00 C ATOM 769 CG2 VAL A 49 -11.696 -6.740 -10.020 1.00 0.00 C ATOM 0 H VAL A 49 -14.470 -7.136 -9.541 1.00 0.00 H new ATOM 0 HA VAL A 49 -12.411 -8.004 -7.591 1.00 0.00 H new ATOM 0 HB VAL A 49 -12.821 -5.324 -8.887 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -10.438 -5.026 -8.317 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -11.438 -5.317 -6.874 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -10.431 -6.626 -7.538 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -11.075 -5.986 -10.503 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -11.106 -7.640 -9.848 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -12.543 -6.979 -10.663 1.00 0.00 H new ATOM 779 N LYS A 50 -13.119 -6.503 -5.677 1.00 0.00 N ATOM 780 CA LYS A 50 -13.709 -5.963 -4.464 1.00 0.00 C ATOM 781 C LYS A 50 -12.746 -4.951 -3.840 1.00 0.00 C ATOM 782 O LYS A 50 -11.637 -5.307 -3.443 1.00 0.00 O ATOM 783 CB LYS A 50 -14.112 -7.094 -3.515 1.00 0.00 C ATOM 784 CG LYS A 50 -14.969 -6.565 -2.364 1.00 0.00 C ATOM 785 CD LYS A 50 -16.103 -7.537 -2.032 1.00 0.00 C ATOM 786 CE LYS A 50 -17.287 -7.344 -2.981 1.00 0.00 C ATOM 787 NZ LYS A 50 -18.287 -8.417 -2.788 1.00 0.00 N ATOM 0 H LYS A 50 -12.131 -6.743 -5.601 1.00 0.00 H new ATOM 0 HA LYS A 50 -14.630 -5.427 -4.694 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -14.665 -7.855 -4.065 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -13.219 -7.575 -3.117 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -14.346 -6.413 -1.483 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -15.385 -5.594 -2.632 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -15.740 -8.562 -2.102 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -16.428 -7.384 -1.003 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -17.748 -6.373 -2.803 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -16.937 -7.346 -4.013 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -19.084 -8.270 -3.440 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -17.848 -9.340 -2.980 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -18.634 -8.396 -1.808 1.00 0.00 H new ATOM 801 N TYR A 51 -13.204 -3.710 -3.773 1.00 0.00 N ATOM 802 CA TYR A 51 -12.397 -2.644 -3.204 1.00 0.00 C ATOM 803 C TYR A 51 -12.896 -2.264 -1.808 1.00 0.00 C ATOM 804 O TYR A 51 -13.850 -1.500 -1.673 1.00 0.00 O ATOM 805 CB TYR A 51 -12.565 -1.444 -4.137 1.00 0.00 C ATOM 806 CG TYR A 51 -11.774 -1.555 -5.442 1.00 0.00 C ATOM 807 CD1 TYR A 51 -12.290 -2.272 -6.502 1.00 0.00 C ATOM 808 CD2 TYR A 51 -10.546 -0.937 -5.559 1.00 0.00 C ATOM 809 CE1 TYR A 51 -11.546 -2.376 -7.731 1.00 0.00 C ATOM 810 CE2 TYR A 51 -9.801 -1.042 -6.787 1.00 0.00 C ATOM 811 CZ TYR A 51 -10.338 -1.756 -7.813 1.00 0.00 C ATOM 812 OH TYR A 51 -9.636 -1.855 -8.973 1.00 0.00 O ATOM 0 H TYR A 51 -14.124 -3.419 -4.103 1.00 0.00 H new ATOM 0 HA TYR A 51 -11.357 -2.958 -3.110 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -13.622 -1.326 -4.374 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -12.254 -0.541 -3.611 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -13.252 -2.755 -6.410 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -10.143 -0.374 -4.730 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -11.938 -2.934 -8.569 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -8.838 -0.565 -6.891 1.00 0.00 H new ATOM 0 HH TYR A 51 -8.793 -1.363 -8.888 1.00 0.00 H new ATOM 822 N VAL A 52 -12.228 -2.814 -0.805 1.00 0.00 N ATOM 823 CA VAL A 52 -12.591 -2.542 0.575 1.00 0.00 C ATOM 824 C VAL A 52 -11.727 -1.399 1.110 1.00 0.00 C ATOM 825 O VAL A 52 -10.500 -1.460 1.042 1.00 0.00 O ATOM 826 CB VAL A 52 -12.475 -3.820 1.408 1.00 0.00 C ATOM 827 CG1 VAL A 52 -12.498 -3.503 2.905 1.00 0.00 C ATOM 828 CG2 VAL A 52 -13.577 -4.816 1.042 1.00 0.00 C ATOM 0 H VAL A 52 -11.437 -3.447 -0.921 1.00 0.00 H new ATOM 0 HA VAL A 52 -13.631 -2.221 0.640 1.00 0.00 H new ATOM 0 HB VAL A 52 -11.515 -4.283 1.178 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -12.414 -4.429 3.474 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -11.662 -2.849 3.151 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -13.435 -3.006 3.157 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -13.471 -5.715 1.649 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -14.552 -4.365 1.229 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -13.495 -5.078 -0.013 1.00 0.00 H new ATOM 838 N CYS A 53 -12.400 -0.384 1.630 1.00 0.00 N ATOM 839 CA CYS A 53 -11.709 0.772 2.176 1.00 0.00 C ATOM 840 C CYS A 53 -11.827 0.726 3.701 1.00 0.00 C ATOM 841 O CYS A 53 -12.687 0.030 4.240 1.00 0.00 O ATOM 842 CB CYS A 53 -12.252 2.081 1.601 1.00 0.00 C ATOM 843 SG CYS A 53 -12.603 2.042 -0.195 1.00 0.00 S ATOM 0 H CYS A 53 -13.417 -0.338 1.685 1.00 0.00 H new ATOM 0 HA CYS A 53 -10.657 0.737 1.892 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -13.168 2.342 2.131 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -11.532 2.875 1.799 1.00 0.00 H new ATOM 848 N CYS A 54 -10.951 1.476 4.354 1.00 0.00 N ATOM 849 CA CYS A 54 -10.947 1.530 5.806 1.00 0.00 C ATOM 850 C CYS A 54 -10.261 2.828 6.236 1.00 0.00 C ATOM 851 O CYS A 54 -9.398 3.343 5.527 1.00 0.00 O ATOM 852 CB CYS A 54 -10.273 0.299 6.415 1.00 0.00 C ATOM 853 SG CYS A 54 -8.835 -0.332 5.477 1.00 0.00 S ATOM 0 H CYS A 54 -10.239 2.051 3.904 1.00 0.00 H new ATOM 0 HA CYS A 54 -11.972 1.522 6.176 1.00 0.00 H new ATOM 0 HB2 CYS A 54 -9.950 0.543 7.427 1.00 0.00 H new ATOM 0 HB3 CYS A 54 -11.012 -0.498 6.499 1.00 0.00 H new ATOM 858 N ASN A 55 -10.671 3.319 7.397 1.00 0.00 N ATOM 859 CA ASN A 55 -10.106 4.547 7.930 1.00 0.00 C ATOM 860 C ASN A 55 -9.289 4.226 9.183 1.00 0.00 C ATOM 861 O ASN A 55 -9.351 4.955 10.172 1.00 0.00 O ATOM 862 CB ASN A 55 -11.207 5.534 8.324 1.00 0.00 C ATOM 863 CG ASN A 55 -12.230 4.873 9.251 1.00 0.00 C ATOM 864 OD1 ASN A 55 -12.056 3.759 9.715 1.00 0.00 O ATOM 865 ND2 ASN A 55 -13.303 5.621 9.492 1.00 0.00 N ATOM 0 H ASN A 55 -11.387 2.889 7.983 1.00 0.00 H new ATOM 0 HA ASN A 55 -9.480 4.994 7.157 1.00 0.00 H new ATOM 0 HB2 ASN A 55 -10.765 6.398 8.821 1.00 0.00 H new ATOM 0 HB3 ASN A 55 -11.707 5.903 7.429 1.00 0.00 H new ATOM 0 HD21 ASN A 55 -14.044 5.269 10.098 1.00 0.00 H new ATOM 0 HD22 ASN A 55 -13.385 6.546 9.070 1.00 0.00 H new ATOM 872 N THR A 56 -8.544 3.134 9.101 1.00 0.00 N ATOM 873 CA THR A 56 -7.716 2.707 10.216 1.00 0.00 C ATOM 874 C THR A 56 -6.286 2.434 9.745 1.00 0.00 C ATOM 875 O THR A 56 -6.059 2.154 8.568 1.00 0.00 O ATOM 876 CB THR A 56 -8.384 1.493 10.864 1.00 0.00 C ATOM 877 OG1 THR A 56 -9.071 0.860 9.788 1.00 0.00 O ATOM 878 CG2 THR A 56 -9.498 1.887 11.836 1.00 0.00 C ATOM 0 H THR A 56 -8.496 2.532 8.279 1.00 0.00 H new ATOM 0 HA THR A 56 -7.633 3.491 10.969 1.00 0.00 H new ATOM 0 HB THR A 56 -7.633 0.904 11.391 1.00 0.00 H new ATOM 0 HG1 THR A 56 -9.532 0.061 10.119 1.00 0.00 H new ATOM 0 HG21 THR A 56 -9.939 0.988 12.268 1.00 0.00 H new ATOM 0 HG22 THR A 56 -9.084 2.507 12.632 1.00 0.00 H new ATOM 0 HG23 THR A 56 -10.266 2.447 11.302 1.00 0.00 H new ATOM 886 N ASP A 57 -5.359 2.525 10.687 1.00 0.00 N ATOM 887 CA ASP A 57 -3.957 2.291 10.383 1.00 0.00 C ATOM 888 C ASP A 57 -3.743 0.803 10.098 1.00 0.00 C ATOM 889 O ASP A 57 -4.452 -0.045 10.640 1.00 0.00 O ATOM 890 CB ASP A 57 -3.065 2.679 11.563 1.00 0.00 C ATOM 891 CG ASP A 57 -3.180 4.139 12.007 1.00 0.00 C ATOM 892 OD1 ASP A 57 -3.418 4.986 11.119 1.00 0.00 O ATOM 893 OD2 ASP A 57 -3.027 4.375 13.225 1.00 0.00 O ATOM 0 H ASP A 57 -5.551 2.758 11.661 1.00 0.00 H new ATOM 0 HA ASP A 57 -3.694 2.899 9.517 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -3.308 2.037 12.410 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -2.028 2.476 11.297 1.00 0.00 H new ATOM 898 N LYS A 58 -2.763 0.530 9.250 1.00 0.00 N ATOM 899 CA LYS A 58 -2.447 -0.841 8.887 1.00 0.00 C ATOM 900 C LYS A 58 -3.746 -1.630 8.710 1.00 0.00 C ATOM 901 O LYS A 58 -3.875 -2.741 9.221 1.00 0.00 O ATOM 902 CB LYS A 58 -1.487 -1.457 9.907 1.00 0.00 C ATOM 903 CG LYS A 58 -0.976 -2.817 9.427 1.00 0.00 C ATOM 904 CD LYS A 58 0.237 -3.266 10.244 1.00 0.00 C ATOM 905 CE LYS A 58 0.597 -4.721 9.937 1.00 0.00 C ATOM 906 NZ LYS A 58 1.820 -5.119 10.669 1.00 0.00 N ATOM 0 H LYS A 58 -2.177 1.235 8.803 1.00 0.00 H new ATOM 0 HA LYS A 58 -1.923 -0.871 7.932 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -0.645 -0.785 10.071 1.00 0.00 H new ATOM 0 HB3 LYS A 58 -1.994 -1.572 10.865 1.00 0.00 H new ATOM 0 HG2 LYS A 58 -1.770 -3.558 9.511 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -0.707 -2.757 8.372 1.00 0.00 H new ATOM 0 HD2 LYS A 58 1.088 -2.622 10.022 1.00 0.00 H new ATOM 0 HD3 LYS A 58 0.024 -3.157 11.307 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -0.230 -5.373 10.218 1.00 0.00 H new ATOM 0 HE3 LYS A 58 0.751 -4.845 8.865 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 2.050 -6.109 10.449 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 2.611 -4.508 10.381 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 1.660 -5.020 11.692 1.00 0.00 H new ATOM 920 N CYS A 59 -4.674 -1.024 7.985 1.00 0.00 N ATOM 921 CA CYS A 59 -5.959 -1.656 7.735 1.00 0.00 C ATOM 922 C CYS A 59 -5.927 -2.270 6.334 1.00 0.00 C ATOM 923 O CYS A 59 -6.296 -3.429 6.151 1.00 0.00 O ATOM 924 CB CYS A 59 -7.116 -0.669 7.899 1.00 0.00 C ATOM 925 SG CYS A 59 -7.299 0.535 6.534 1.00 0.00 S ATOM 0 H CYS A 59 -4.562 -0.102 7.563 1.00 0.00 H new ATOM 0 HA CYS A 59 -6.131 -2.441 8.471 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -8.044 -1.232 7.994 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -6.978 -0.121 8.831 1.00 0.00 H new ATOM 930 N ASN A 60 -5.482 -1.465 5.380 1.00 0.00 N ATOM 931 CA ASN A 60 -5.397 -1.914 4.001 1.00 0.00 C ATOM 932 C ASN A 60 -4.133 -2.756 3.820 1.00 0.00 C ATOM 933 O ASN A 60 -4.198 -3.884 3.333 1.00 0.00 O ATOM 934 CB ASN A 60 -5.316 -0.727 3.039 1.00 0.00 C ATOM 935 CG ASN A 60 -3.918 -0.105 3.052 1.00 0.00 C ATOM 936 OD1 ASN A 60 -3.350 0.185 4.091 1.00 0.00 O ATOM 937 ND2 ASN A 60 -3.399 0.083 1.842 1.00 0.00 N ATOM 0 H ASN A 60 -5.176 -0.504 5.535 1.00 0.00 H new ATOM 0 HA ASN A 60 -6.292 -2.496 3.781 1.00 0.00 H new ATOM 0 HB2 ASN A 60 -5.562 -1.055 2.029 1.00 0.00 H new ATOM 0 HB3 ASN A 60 -6.055 0.024 3.319 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -2.470 0.493 1.744 1.00 0.00 H new ATOM 0 HD22 ASN A 60 -3.930 -0.183 1.013 1.00 0.00 H new