USER MOD reduce.3.24.130724 H: found=0, std=0, add=442, rem=0, adj=11 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 180: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+ -143:sc= -0.908 (180deg=-2.8!) 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 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.043 USER MOD Single : A 18 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0772) USER MOD Single : A 19 ASN : amide:sc= -0.0641 X(o=-0.064,f=0) 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 26 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 31 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 35 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0469) USER MOD Single : A 44 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.0109) USER MOD Single : A 45 SER OG : rot 180:sc= 0.232 USER MOD Single : A 46 SER OG : rot -22:sc= 0.768 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 ASN : amide:sc= -0.262 X(o=-0.26,f=-0.39) USER MOD Single : A 56 THR OG1 : rot 180:sc= -0.108 USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 ASN : amide:sc= -3.16! C(o=-3.2!,f=-8.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -4.212 7.506 10.137 1.00 0.00 N ATOM 2 CA LEU A 1 -4.338 7.368 8.696 1.00 0.00 C ATOM 3 C LEU A 1 -2.995 6.924 8.112 1.00 0.00 C ATOM 4 O LEU A 1 -2.431 7.605 7.256 1.00 0.00 O ATOM 5 CB LEU A 1 -4.881 8.658 8.080 1.00 0.00 C ATOM 6 CG LEU A 1 -6.332 9.005 8.419 1.00 0.00 C ATOM 7 CD1 LEU A 1 -7.219 7.759 8.368 1.00 0.00 C ATOM 8 CD2 LEU A 1 -6.424 9.719 9.768 1.00 0.00 C ATOM 0 H1 LEU A 1 -5.091 7.189 10.594 1.00 0.00 H new ATOM 0 H2 LEU A 1 -3.418 6.925 10.473 1.00 0.00 H new ATOM 0 H3 LEU A 1 -4.037 8.503 10.376 1.00 0.00 H new ATOM 0 HA LEU A 1 -5.065 6.594 8.449 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -4.247 9.485 8.400 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -4.789 8.586 6.996 1.00 0.00 H new ATOM 0 HG LEU A 1 -6.704 9.697 7.663 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -8.245 8.033 8.613 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -7.187 7.330 7.366 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -6.857 7.025 9.088 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -7.466 9.954 9.985 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -6.028 9.071 10.550 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -5.844 10.641 9.732 1.00 0.00 H new ATOM 20 N LYS A 2 -2.522 5.786 8.597 1.00 0.00 N ATOM 21 CA LYS A 2 -1.256 5.243 8.133 1.00 0.00 C ATOM 22 C LYS A 2 -1.522 4.031 7.239 1.00 0.00 C ATOM 23 O LYS A 2 -1.862 2.955 7.731 1.00 0.00 O ATOM 24 CB LYS A 2 -0.335 4.944 9.318 1.00 0.00 C ATOM 25 CG LYS A 2 -0.149 6.183 10.195 1.00 0.00 C ATOM 26 CD LYS A 2 0.860 5.917 11.314 1.00 0.00 C ATOM 27 CE LYS A 2 1.041 7.155 12.195 1.00 0.00 C ATOM 28 NZ LYS A 2 2.019 6.885 13.272 1.00 0.00 N ATOM 0 H LYS A 2 -2.992 5.224 9.307 1.00 0.00 H new ATOM 0 HA LYS A 2 -0.727 5.977 7.525 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -0.754 4.133 9.913 1.00 0.00 H new ATOM 0 HB3 LYS A 2 0.634 4.604 8.953 1.00 0.00 H new ATOM 0 HG2 LYS A 2 0.193 7.018 9.583 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -1.107 6.475 10.626 1.00 0.00 H new ATOM 0 HD2 LYS A 2 0.520 5.079 11.923 1.00 0.00 H new ATOM 0 HD3 LYS A 2 1.819 5.630 10.883 1.00 0.00 H new ATOM 0 HE2 LYS A 2 1.382 7.994 11.588 1.00 0.00 H new ATOM 0 HE3 LYS A 2 0.083 7.443 12.629 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 2.130 7.735 13.861 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 1.679 6.098 13.861 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 2.936 6.632 12.852 1.00 0.00 H new ATOM 42 N CYS A 3 -1.359 4.244 5.942 1.00 0.00 N ATOM 43 CA CYS A 3 -1.577 3.182 4.975 1.00 0.00 C ATOM 44 C CYS A 3 -0.214 2.670 4.507 1.00 0.00 C ATOM 45 O CYS A 3 0.745 3.436 4.422 1.00 0.00 O ATOM 46 CB CYS A 3 -2.443 3.652 3.804 1.00 0.00 C ATOM 47 SG CYS A 3 -3.836 4.744 4.269 1.00 0.00 S ATOM 0 H CYS A 3 -1.078 5.137 5.538 1.00 0.00 H new ATOM 0 HA CYS A 3 -2.128 2.367 5.445 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.809 4.179 3.090 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.842 2.777 3.291 1.00 0.00 H new ATOM 52 N LYS A 4 -0.170 1.378 4.216 1.00 0.00 N ATOM 53 CA LYS A 4 1.060 0.755 3.759 1.00 0.00 C ATOM 54 C LYS A 4 0.875 0.265 2.322 1.00 0.00 C ATOM 55 O LYS A 4 -0.236 0.283 1.794 1.00 0.00 O ATOM 56 CB LYS A 4 1.498 -0.343 4.731 1.00 0.00 C ATOM 57 CG LYS A 4 1.713 0.223 6.136 1.00 0.00 C ATOM 58 CD LYS A 4 2.898 -0.458 6.825 1.00 0.00 C ATOM 59 CE LYS A 4 2.564 -1.907 7.186 1.00 0.00 C ATOM 60 NZ LYS A 4 3.737 -2.573 7.794 1.00 0.00 N ATOM 0 H LYS A 4 -0.967 0.746 4.288 1.00 0.00 H new ATOM 0 HA LYS A 4 1.873 1.481 3.747 1.00 0.00 H new ATOM 0 HB2 LYS A 4 0.743 -1.128 4.763 1.00 0.00 H new ATOM 0 HB3 LYS A 4 2.420 -0.802 4.375 1.00 0.00 H new ATOM 0 HG2 LYS A 4 1.890 1.297 6.076 1.00 0.00 H new ATOM 0 HG3 LYS A 4 0.811 0.081 6.731 1.00 0.00 H new ATOM 0 HD2 LYS A 4 3.768 -0.434 6.168 1.00 0.00 H new ATOM 0 HD3 LYS A 4 3.165 0.093 7.727 1.00 0.00 H new ATOM 0 HE2 LYS A 4 1.724 -1.931 7.881 1.00 0.00 H new ATOM 0 HE3 LYS A 4 2.254 -2.448 6.292 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 3.493 -3.555 8.033 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 4.528 -2.567 7.119 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 4.015 -2.065 8.658 1.00 0.00 H new ATOM 74 N LYS A 5 1.981 -0.160 1.728 1.00 0.00 N ATOM 75 CA LYS A 5 1.955 -0.653 0.362 1.00 0.00 C ATOM 76 C LYS A 5 2.477 -2.091 0.333 1.00 0.00 C ATOM 77 O LYS A 5 2.679 -2.703 1.381 1.00 0.00 O ATOM 78 CB LYS A 5 2.717 0.296 -0.565 1.00 0.00 C ATOM 79 CG LYS A 5 2.026 1.659 -0.642 1.00 0.00 C ATOM 80 CD LYS A 5 2.584 2.617 0.413 1.00 0.00 C ATOM 81 CE LYS A 5 1.496 3.562 0.926 1.00 0.00 C ATOM 82 NZ LYS A 5 1.097 4.516 -0.132 1.00 0.00 N ATOM 0 H LYS A 5 2.901 -0.173 2.168 1.00 0.00 H new ATOM 0 HA LYS A 5 0.932 -0.677 -0.015 1.00 0.00 H new ATOM 0 HB2 LYS A 5 3.738 0.422 -0.204 1.00 0.00 H new ATOM 0 HB3 LYS A 5 2.783 -0.139 -1.562 1.00 0.00 H new ATOM 0 HG2 LYS A 5 2.165 2.086 -1.635 1.00 0.00 H new ATOM 0 HG3 LYS A 5 0.953 1.536 -0.495 1.00 0.00 H new ATOM 0 HD2 LYS A 5 2.997 2.047 1.245 1.00 0.00 H new ATOM 0 HD3 LYS A 5 3.403 3.197 -0.014 1.00 0.00 H new ATOM 0 HE2 LYS A 5 0.629 2.986 1.250 1.00 0.00 H new ATOM 0 HE3 LYS A 5 1.860 4.107 1.797 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 0.358 5.150 0.233 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 1.923 5.078 -0.422 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 0.730 3.992 -0.952 1.00 0.00 H new ATOM 184 N SER A 11 5.808 2.131 4.766 1.00 0.00 N ATOM 185 CA SER A 11 4.705 2.799 5.435 1.00 0.00 C ATOM 186 C SER A 11 4.698 4.286 5.076 1.00 0.00 C ATOM 187 O SER A 11 5.753 4.880 4.856 1.00 0.00 O ATOM 188 CB SER A 11 4.791 2.620 6.952 1.00 0.00 C ATOM 189 OG SER A 11 5.874 3.354 7.515 1.00 0.00 O ATOM 0 HA SER A 11 3.774 2.345 5.095 1.00 0.00 H new ATOM 0 HB2 SER A 11 3.856 2.945 7.409 1.00 0.00 H new ATOM 0 HB3 SER A 11 4.909 1.562 7.186 1.00 0.00 H new ATOM 0 HG SER A 11 5.894 3.215 8.485 1.00 0.00 H new ATOM 195 N LYS A 12 3.498 4.845 5.026 1.00 0.00 N ATOM 196 CA LYS A 12 3.340 6.251 4.697 1.00 0.00 C ATOM 197 C LYS A 12 1.931 6.706 5.084 1.00 0.00 C ATOM 198 O LYS A 12 0.964 5.969 4.897 1.00 0.00 O ATOM 199 CB LYS A 12 3.685 6.500 3.227 1.00 0.00 C ATOM 200 CG LYS A 12 3.682 7.996 2.909 1.00 0.00 C ATOM 201 CD LYS A 12 4.106 8.249 1.461 1.00 0.00 C ATOM 202 CE LYS A 12 4.139 9.748 1.153 1.00 0.00 C ATOM 203 NZ LYS A 12 5.362 10.365 1.714 1.00 0.00 N ATOM 0 H LYS A 12 2.625 4.349 5.208 1.00 0.00 H new ATOM 0 HA LYS A 12 4.040 6.857 5.272 1.00 0.00 H new ATOM 0 HB2 LYS A 12 4.665 6.079 3.004 1.00 0.00 H new ATOM 0 HB3 LYS A 12 2.965 5.988 2.589 1.00 0.00 H new ATOM 0 HG2 LYS A 12 2.686 8.405 3.077 1.00 0.00 H new ATOM 0 HG3 LYS A 12 4.359 8.517 3.586 1.00 0.00 H new ATOM 0 HD2 LYS A 12 5.091 7.816 1.286 1.00 0.00 H new ATOM 0 HD3 LYS A 12 3.414 7.750 0.783 1.00 0.00 H new ATOM 0 HE2 LYS A 12 4.107 9.905 0.075 1.00 0.00 H new ATOM 0 HE3 LYS A 12 3.256 10.231 1.571 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 5.369 11.382 1.496 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 5.376 10.232 2.745 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 6.201 9.916 1.295 1.00 0.00 H new ATOM 217 N THR A 13 1.860 7.918 5.615 1.00 0.00 N ATOM 218 CA THR A 13 0.586 8.480 6.030 1.00 0.00 C ATOM 219 C THR A 13 -0.109 9.156 4.846 1.00 0.00 C ATOM 220 O THR A 13 0.454 10.054 4.222 1.00 0.00 O ATOM 221 CB THR A 13 0.846 9.426 7.204 1.00 0.00 C ATOM 222 OG1 THR A 13 1.501 8.608 8.170 1.00 0.00 O ATOM 223 CG2 THR A 13 -0.445 9.863 7.900 1.00 0.00 C ATOM 0 H THR A 13 2.664 8.526 5.767 1.00 0.00 H new ATOM 0 HA THR A 13 -0.099 7.702 6.367 1.00 0.00 H new ATOM 0 HB THR A 13 1.383 10.306 6.850 1.00 0.00 H new ATOM 0 HG1 THR A 13 1.708 9.143 8.965 1.00 0.00 H new ATOM 0 HG21 THR A 13 -0.205 10.533 8.725 1.00 0.00 H new ATOM 0 HG22 THR A 13 -1.085 10.382 7.187 1.00 0.00 H new ATOM 0 HG23 THR A 13 -0.966 8.986 8.284 1.00 0.00 H new ATOM 231 N CYS A 14 -1.322 8.699 4.573 1.00 0.00 N ATOM 232 CA CYS A 14 -2.099 9.249 3.476 1.00 0.00 C ATOM 233 C CYS A 14 -2.016 10.775 3.546 1.00 0.00 C ATOM 234 O CYS A 14 -2.602 11.393 4.433 1.00 0.00 O ATOM 235 CB CYS A 14 -3.547 8.755 3.505 1.00 0.00 C ATOM 236 SG CYS A 14 -3.780 7.030 2.940 1.00 0.00 S ATOM 0 H CYS A 14 -1.786 7.954 5.093 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.686 8.907 2.527 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -3.926 8.843 4.523 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.153 9.412 2.881 1.00 0.00 H new ATOM 241 N PRO A 15 -1.264 11.355 2.572 1.00 0.00 N ATOM 242 CA PRO A 15 -1.096 12.797 2.515 1.00 0.00 C ATOM 243 C PRO A 15 -2.362 13.475 1.988 1.00 0.00 C ATOM 244 O PRO A 15 -3.293 12.804 1.546 1.00 0.00 O ATOM 245 CB PRO A 15 0.112 13.017 1.619 1.00 0.00 C ATOM 246 CG PRO A 15 0.292 11.726 0.837 1.00 0.00 C ATOM 247 CD PRO A 15 -0.555 10.655 1.504 1.00 0.00 C ATOM 0 HA PRO A 15 -0.933 13.241 3.497 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -0.048 13.861 0.948 1.00 0.00 H new ATOM 0 HB3 PRO A 15 1.000 13.243 2.209 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -0.013 11.863 -0.201 1.00 0.00 H new ATOM 0 HG3 PRO A 15 1.341 11.430 0.825 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -1.251 10.203 0.797 1.00 0.00 H new ATOM 0 HD3 PRO A 15 0.064 9.850 1.901 1.00 0.00 H new ATOM 255 N ALA A 16 -2.356 14.799 2.053 1.00 0.00 N ATOM 256 CA ALA A 16 -3.493 15.576 1.588 1.00 0.00 C ATOM 257 C ALA A 16 -4.035 14.957 0.298 1.00 0.00 C ATOM 258 O ALA A 16 -3.273 14.665 -0.622 1.00 0.00 O ATOM 259 CB ALA A 16 -3.072 17.035 1.403 1.00 0.00 C ATOM 0 H ALA A 16 -1.582 15.353 2.420 1.00 0.00 H new ATOM 0 HA ALA A 16 -4.297 15.559 2.324 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -3.924 17.618 1.054 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -2.723 17.436 2.354 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -2.269 17.092 0.668 1.00 0.00 H new ATOM 265 N GLY A 17 -5.347 14.775 0.273 1.00 0.00 N ATOM 266 CA GLY A 17 -6.000 14.197 -0.889 1.00 0.00 C ATOM 267 C GLY A 17 -6.632 12.846 -0.547 1.00 0.00 C ATOM 268 O GLY A 17 -7.759 12.563 -0.951 1.00 0.00 O ATOM 0 H GLY A 17 -5.975 15.018 1.039 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -6.767 14.879 -1.256 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -5.275 14.070 -1.693 1.00 0.00 H new ATOM 272 N LYS A 18 -5.879 12.047 0.196 1.00 0.00 N ATOM 273 CA LYS A 18 -6.351 10.733 0.597 1.00 0.00 C ATOM 274 C LYS A 18 -6.466 10.681 2.122 1.00 0.00 C ATOM 275 O LYS A 18 -5.558 11.111 2.831 1.00 0.00 O ATOM 276 CB LYS A 18 -5.455 9.640 0.010 1.00 0.00 C ATOM 277 CG LYS A 18 -5.392 9.743 -1.515 1.00 0.00 C ATOM 278 CD LYS A 18 -4.151 10.519 -1.962 1.00 0.00 C ATOM 279 CE LYS A 18 -4.040 10.544 -3.487 1.00 0.00 C ATOM 280 NZ LYS A 18 -5.117 11.372 -4.072 1.00 0.00 N ATOM 0 H LYS A 18 -4.945 12.285 0.530 1.00 0.00 H new ATOM 0 HA LYS A 18 -7.347 10.547 0.195 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -4.451 9.726 0.426 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -5.836 8.660 0.296 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -5.377 8.744 -1.950 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -6.289 10.239 -1.887 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -4.199 11.539 -1.581 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -3.258 10.061 -1.536 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -3.068 10.941 -3.780 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -4.101 9.529 -3.879 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -4.940 11.504 -5.088 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -6.032 10.896 -3.939 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -5.137 12.299 -3.601 1.00 0.00 H new ATOM 294 N ASN A 19 -7.590 10.150 2.581 1.00 0.00 N ATOM 295 CA ASN A 19 -7.835 10.037 4.008 1.00 0.00 C ATOM 296 C ASN A 19 -8.301 8.615 4.329 1.00 0.00 C ATOM 297 O ASN A 19 -8.694 8.327 5.459 1.00 0.00 O ATOM 298 CB ASN A 19 -8.931 11.005 4.458 1.00 0.00 C ATOM 299 CG ASN A 19 -8.506 12.457 4.228 1.00 0.00 C ATOM 300 OD1 ASN A 19 -7.988 13.126 5.107 1.00 0.00 O ATOM 301 ND2 ASN A 19 -8.755 12.906 3.001 1.00 0.00 N ATOM 0 H ASN A 19 -8.341 9.794 1.990 1.00 0.00 H new ATOM 0 HA ASN A 19 -6.908 10.275 4.529 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -9.850 10.800 3.910 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -9.148 10.849 5.515 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -8.510 13.863 2.749 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -9.191 12.293 2.312 1.00 0.00 H new ATOM 308 N LEU A 20 -8.241 7.764 3.316 1.00 0.00 N ATOM 309 CA LEU A 20 -8.651 6.379 3.476 1.00 0.00 C ATOM 310 C LEU A 20 -7.630 5.467 2.793 1.00 0.00 C ATOM 311 O LEU A 20 -6.873 5.912 1.932 1.00 0.00 O ATOM 312 CB LEU A 20 -10.083 6.183 2.976 1.00 0.00 C ATOM 313 CG LEU A 20 -11.167 6.965 3.721 1.00 0.00 C ATOM 314 CD1 LEU A 20 -12.388 7.197 2.829 1.00 0.00 C ATOM 315 CD2 LEU A 20 -11.540 6.270 5.033 1.00 0.00 C ATOM 0 H LEU A 20 -7.915 8.007 2.381 1.00 0.00 H new ATOM 0 HA LEU A 20 -8.667 6.106 4.531 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -10.120 6.462 1.923 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -10.325 5.122 3.033 1.00 0.00 H new ATOM 0 HG LEU A 20 -10.765 7.945 3.978 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -13.143 7.755 3.383 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -12.092 7.765 1.947 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -12.801 6.237 2.520 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -12.312 6.846 5.543 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -11.915 5.269 4.821 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -10.659 6.200 5.671 1.00 0.00 H new ATOM 327 N CYS A 21 -7.644 4.206 3.202 1.00 0.00 N ATOM 328 CA CYS A 21 -6.729 3.228 2.639 1.00 0.00 C ATOM 329 C CYS A 21 -7.541 2.232 1.809 1.00 0.00 C ATOM 330 O CYS A 21 -8.431 1.563 2.332 1.00 0.00 O ATOM 331 CB CYS A 21 -5.909 2.530 3.726 1.00 0.00 C ATOM 332 SG CYS A 21 -5.289 3.633 5.048 1.00 0.00 S ATOM 0 H CYS A 21 -8.274 3.840 3.916 1.00 0.00 H new ATOM 0 HA CYS A 21 -6.006 3.730 1.996 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -6.522 1.751 4.180 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -5.059 2.034 3.258 1.00 0.00 H new ATOM 337 N TYR A 22 -7.206 2.165 0.529 1.00 0.00 N ATOM 338 CA TYR A 22 -7.894 1.262 -0.378 1.00 0.00 C ATOM 339 C TYR A 22 -7.061 0.005 -0.636 1.00 0.00 C ATOM 340 O TYR A 22 -5.842 0.083 -0.784 1.00 0.00 O ATOM 341 CB TYR A 22 -8.059 2.029 -1.692 1.00 0.00 C ATOM 342 CG TYR A 22 -6.899 1.840 -2.672 1.00 0.00 C ATOM 343 CD1 TYR A 22 -6.844 0.712 -3.467 1.00 0.00 C ATOM 344 CD2 TYR A 22 -5.909 2.796 -2.762 1.00 0.00 C ATOM 345 CE1 TYR A 22 -5.753 0.534 -4.389 1.00 0.00 C ATOM 346 CE2 TYR A 22 -4.818 2.618 -3.685 1.00 0.00 C ATOM 347 CZ TYR A 22 -4.794 1.496 -4.453 1.00 0.00 C ATOM 348 OH TYR A 22 -3.763 1.328 -5.325 1.00 0.00 O ATOM 0 H TYR A 22 -6.467 2.721 0.098 1.00 0.00 H new ATOM 0 HA TYR A 22 -8.848 0.947 0.044 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -8.984 1.710 -2.173 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -8.165 3.091 -1.470 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -7.619 -0.036 -3.397 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -5.952 3.678 -2.140 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -5.697 -0.344 -5.016 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -4.036 3.359 -3.765 1.00 0.00 H new ATOM 0 HH TYR A 22 -3.154 2.094 -5.263 1.00 0.00 H new ATOM 358 N LYS A 23 -7.752 -1.125 -0.683 1.00 0.00 N ATOM 359 CA LYS A 23 -7.091 -2.397 -0.921 1.00 0.00 C ATOM 360 C LYS A 23 -7.933 -3.231 -1.889 1.00 0.00 C ATOM 361 O LYS A 23 -9.035 -3.658 -1.549 1.00 0.00 O ATOM 362 CB LYS A 23 -6.796 -3.103 0.404 1.00 0.00 C ATOM 363 CG LYS A 23 -6.646 -4.612 0.199 1.00 0.00 C ATOM 364 CD LYS A 23 -6.944 -5.374 1.492 1.00 0.00 C ATOM 365 CE LYS A 23 -7.045 -6.878 1.231 1.00 0.00 C ATOM 366 NZ LYS A 23 -8.046 -7.494 2.130 1.00 0.00 N ATOM 0 H LYS A 23 -8.763 -1.186 -0.560 1.00 0.00 H new ATOM 0 HA LYS A 23 -6.122 -2.241 -1.395 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -5.882 -2.699 0.840 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -7.601 -2.907 1.112 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -7.323 -4.945 -0.588 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -5.634 -4.838 -0.135 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -6.158 -5.180 2.222 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -7.877 -5.013 1.924 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -7.323 -7.055 0.192 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -6.073 -7.346 1.385 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -8.102 -8.515 1.940 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -7.765 -7.341 3.119 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -8.976 -7.059 1.964 1.00 0.00 H new ATOM 380 N MET A 24 -7.381 -3.437 -3.076 1.00 0.00 N ATOM 381 CA MET A 24 -8.068 -4.213 -4.095 1.00 0.00 C ATOM 382 C MET A 24 -7.529 -5.644 -4.151 1.00 0.00 C ATOM 383 O MET A 24 -6.325 -5.863 -4.033 1.00 0.00 O ATOM 384 CB MET A 24 -7.880 -3.543 -5.458 1.00 0.00 C ATOM 385 CG MET A 24 -8.522 -4.375 -6.570 1.00 0.00 C ATOM 386 SD MET A 24 -7.266 -5.288 -7.452 1.00 0.00 S ATOM 387 CE MET A 24 -6.720 -4.034 -8.598 1.00 0.00 C ATOM 0 H MET A 24 -6.467 -3.080 -3.355 1.00 0.00 H new ATOM 0 HA MET A 24 -9.127 -4.254 -3.842 1.00 0.00 H new ATOM 0 HB2 MET A 24 -8.323 -2.547 -5.442 1.00 0.00 H new ATOM 0 HB3 MET A 24 -6.817 -3.416 -5.661 1.00 0.00 H new ATOM 0 HG2 MET A 24 -9.253 -5.063 -6.145 1.00 0.00 H new ATOM 0 HG3 MET A 24 -9.061 -3.724 -7.258 1.00 0.00 H new ATOM 0 HE1 MET A 24 -5.930 -4.439 -9.231 1.00 0.00 H new ATOM 0 HE2 MET A 24 -7.558 -3.720 -9.220 1.00 0.00 H new ATOM 0 HE3 MET A 24 -6.338 -3.177 -8.044 1.00 0.00 H new ATOM 397 N PHE A 25 -8.448 -6.581 -4.330 1.00 0.00 N ATOM 398 CA PHE A 25 -8.081 -7.985 -4.403 1.00 0.00 C ATOM 399 C PHE A 25 -9.050 -8.760 -5.299 1.00 0.00 C ATOM 400 O PHE A 25 -10.002 -8.189 -5.829 1.00 0.00 O ATOM 401 CB PHE A 25 -8.164 -8.543 -2.981 1.00 0.00 C ATOM 402 CG PHE A 25 -9.541 -8.391 -2.332 1.00 0.00 C ATOM 403 CD1 PHE A 25 -9.895 -7.211 -1.757 1.00 0.00 C ATOM 404 CD2 PHE A 25 -10.411 -9.437 -2.329 1.00 0.00 C ATOM 405 CE1 PHE A 25 -11.174 -7.069 -1.155 1.00 0.00 C ATOM 406 CE2 PHE A 25 -11.689 -9.296 -1.727 1.00 0.00 C ATOM 407 CZ PHE A 25 -12.043 -8.115 -1.152 1.00 0.00 C ATOM 0 H PHE A 25 -9.446 -6.396 -4.427 1.00 0.00 H new ATOM 0 HA PHE A 25 -7.080 -8.086 -4.823 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -7.898 -9.600 -3.000 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -7.423 -8.039 -2.360 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -9.204 -6.381 -1.758 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -10.129 -10.375 -2.785 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -11.456 -6.131 -0.700 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -12.380 -10.126 -1.726 1.00 0.00 H new ATOM 0 HZ PHE A 25 -13.015 -8.008 -0.693 1.00 0.00 H new ATOM 417 N MET A 26 -8.773 -10.048 -5.441 1.00 0.00 N ATOM 418 CA MET A 26 -9.608 -10.906 -6.264 1.00 0.00 C ATOM 419 C MET A 26 -10.719 -11.551 -5.432 1.00 0.00 C ATOM 420 O MET A 26 -10.452 -12.147 -4.389 1.00 0.00 O ATOM 421 CB MET A 26 -8.747 -11.999 -6.900 1.00 0.00 C ATOM 422 CG MET A 26 -8.198 -11.545 -8.254 1.00 0.00 C ATOM 423 SD MET A 26 -6.506 -11.003 -8.077 1.00 0.00 S ATOM 424 CE MET A 26 -6.195 -10.411 -9.732 1.00 0.00 C ATOM 0 H MET A 26 -7.982 -10.518 -5.000 1.00 0.00 H new ATOM 0 HA MET A 26 -10.069 -10.296 -7.041 1.00 0.00 H new ATOM 0 HB2 MET A 26 -7.921 -12.250 -6.234 1.00 0.00 H new ATOM 0 HB3 MET A 26 -9.339 -12.905 -7.029 1.00 0.00 H new ATOM 0 HG2 MET A 26 -8.253 -12.364 -8.971 1.00 0.00 H new ATOM 0 HG3 MET A 26 -8.809 -10.734 -8.650 1.00 0.00 H new ATOM 0 HE1 MET A 26 -5.174 -10.034 -9.798 1.00 0.00 H new ATOM 0 HE2 MET A 26 -6.326 -11.228 -10.441 1.00 0.00 H new ATOM 0 HE3 MET A 26 -6.894 -9.609 -9.969 1.00 0.00 H new ATOM 434 N VAL A 27 -11.941 -11.411 -5.925 1.00 0.00 N ATOM 435 CA VAL A 27 -13.093 -11.972 -5.240 1.00 0.00 C ATOM 436 C VAL A 27 -13.002 -13.499 -5.267 1.00 0.00 C ATOM 437 O VAL A 27 -13.715 -14.154 -6.027 1.00 0.00 O ATOM 438 CB VAL A 27 -14.384 -11.439 -5.864 1.00 0.00 C ATOM 439 CG1 VAL A 27 -15.611 -12.112 -5.246 1.00 0.00 C ATOM 440 CG2 VAL A 27 -14.468 -9.917 -5.732 1.00 0.00 C ATOM 0 H VAL A 27 -12.158 -10.917 -6.791 1.00 0.00 H new ATOM 0 HA VAL A 27 -13.103 -11.665 -4.194 1.00 0.00 H new ATOM 0 HB VAL A 27 -14.369 -11.683 -6.926 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -16.515 -11.715 -5.708 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -15.560 -13.188 -5.415 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -15.634 -11.914 -4.174 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -15.395 -9.563 -6.183 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -14.450 -9.642 -4.678 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -13.619 -9.460 -6.241 1.00 0.00 H new ATOM 450 N ALA A 28 -12.119 -14.023 -4.430 1.00 0.00 N ATOM 451 CA ALA A 28 -11.926 -15.461 -4.348 1.00 0.00 C ATOM 452 C ALA A 28 -10.989 -15.780 -3.181 1.00 0.00 C ATOM 453 O ALA A 28 -11.209 -16.744 -2.450 1.00 0.00 O ATOM 454 CB ALA A 28 -11.392 -15.981 -5.684 1.00 0.00 C ATOM 0 H ALA A 28 -11.529 -13.477 -3.802 1.00 0.00 H new ATOM 0 HA ALA A 28 -12.873 -15.965 -4.157 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -11.247 -17.060 -5.623 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -12.108 -15.755 -6.475 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -10.440 -15.499 -5.908 1.00 0.00 H new ATOM 460 N ALA A 29 -9.964 -14.952 -3.044 1.00 0.00 N ATOM 461 CA ALA A 29 -8.993 -15.134 -1.978 1.00 0.00 C ATOM 462 C ALA A 29 -8.910 -13.853 -1.146 1.00 0.00 C ATOM 463 O ALA A 29 -8.013 -13.035 -1.346 1.00 0.00 O ATOM 464 CB ALA A 29 -7.643 -15.527 -2.580 1.00 0.00 C ATOM 0 H ALA A 29 -9.785 -14.154 -3.653 1.00 0.00 H new ATOM 0 HA ALA A 29 -9.300 -15.940 -1.312 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -6.914 -15.664 -1.781 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -7.750 -16.458 -3.137 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -7.301 -14.740 -3.252 1.00 0.00 H new ATOM 470 N PRO A 30 -9.882 -13.715 -0.205 1.00 0.00 N ATOM 471 CA PRO A 30 -9.927 -12.547 0.659 1.00 0.00 C ATOM 472 C PRO A 30 -8.845 -12.621 1.738 1.00 0.00 C ATOM 473 O PRO A 30 -9.145 -12.562 2.929 1.00 0.00 O ATOM 474 CB PRO A 30 -11.335 -12.535 1.231 1.00 0.00 C ATOM 475 CG PRO A 30 -11.877 -13.942 1.035 1.00 0.00 C ATOM 476 CD PRO A 30 -10.960 -14.663 0.061 1.00 0.00 C ATOM 0 HA PRO A 30 -9.720 -11.620 0.124 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -11.325 -12.264 2.287 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -11.958 -11.802 0.719 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -11.916 -14.472 1.987 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -12.895 -13.908 0.647 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -10.576 -15.589 0.490 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -11.487 -14.930 -0.855 1.00 0.00 H new ATOM 484 N HIS A 31 -7.607 -12.750 1.282 1.00 0.00 N ATOM 485 CA HIS A 31 -6.479 -12.833 2.193 1.00 0.00 C ATOM 486 C HIS A 31 -5.241 -12.221 1.534 1.00 0.00 C ATOM 487 O HIS A 31 -4.522 -11.442 2.158 1.00 0.00 O ATOM 488 CB HIS A 31 -6.255 -14.275 2.651 1.00 0.00 C ATOM 489 CG HIS A 31 -5.026 -14.464 3.508 1.00 0.00 C ATOM 490 ND1 HIS A 31 -4.019 -15.358 3.188 1.00 0.00 N ATOM 491 CD2 HIS A 31 -4.652 -13.864 4.675 1.00 0.00 C ATOM 492 CE1 HIS A 31 -3.087 -15.291 4.128 1.00 0.00 C ATOM 493 NE2 HIS A 31 -3.481 -14.366 5.048 1.00 0.00 N ATOM 0 H HIS A 31 -7.361 -12.799 0.293 1.00 0.00 H new ATOM 0 HA HIS A 31 -6.691 -12.256 3.093 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -7.130 -14.608 3.210 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -6.175 -14.916 1.773 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -5.213 -13.109 5.205 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -2.175 -15.868 4.159 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -2.962 -14.103 5.885 1.00 0.00 H new ATOM 501 N VAL A 32 -5.030 -12.597 0.281 1.00 0.00 N ATOM 502 CA VAL A 32 -3.892 -12.096 -0.470 1.00 0.00 C ATOM 503 C VAL A 32 -4.350 -10.953 -1.379 1.00 0.00 C ATOM 504 O VAL A 32 -5.064 -11.179 -2.354 1.00 0.00 O ATOM 505 CB VAL A 32 -3.226 -13.240 -1.237 1.00 0.00 C ATOM 506 CG1 VAL A 32 -2.016 -12.738 -2.027 1.00 0.00 C ATOM 507 CG2 VAL A 32 -2.832 -14.377 -0.292 1.00 0.00 C ATOM 0 H VAL A 32 -5.629 -13.243 -0.233 1.00 0.00 H new ATOM 0 HA VAL A 32 -3.137 -11.693 0.205 1.00 0.00 H new ATOM 0 HB VAL A 32 -3.951 -13.634 -1.949 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -1.561 -13.571 -2.563 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -2.337 -11.979 -2.740 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -1.287 -12.306 -1.341 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -2.361 -15.177 -0.862 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -2.132 -14.003 0.455 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -3.722 -14.762 0.205 1.00 0.00 H new ATOM 517 N PRO A 33 -3.907 -9.719 -1.017 1.00 0.00 N ATOM 518 CA PRO A 33 -4.264 -8.540 -1.789 1.00 0.00 C ATOM 519 C PRO A 33 -3.470 -8.480 -3.095 1.00 0.00 C ATOM 520 O PRO A 33 -2.633 -9.342 -3.358 1.00 0.00 O ATOM 521 CB PRO A 33 -3.980 -7.366 -0.867 1.00 0.00 C ATOM 522 CG PRO A 33 -3.044 -7.896 0.208 1.00 0.00 C ATOM 523 CD PRO A 33 -3.059 -9.414 0.132 1.00 0.00 C ATOM 0 HA PRO A 33 -5.308 -8.541 -2.101 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -3.520 -6.543 -1.414 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -4.901 -6.982 -0.428 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -2.034 -7.516 0.056 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -3.366 -7.560 1.194 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -2.054 -9.814 -0.001 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -3.458 -9.852 1.047 1.00 0.00 H new ATOM 531 N VAL A 34 -3.760 -7.453 -3.880 1.00 0.00 N ATOM 532 CA VAL A 34 -3.084 -7.268 -5.153 1.00 0.00 C ATOM 533 C VAL A 34 -2.484 -5.862 -5.208 1.00 0.00 C ATOM 534 O VAL A 34 -1.330 -5.691 -5.595 1.00 0.00 O ATOM 535 CB VAL A 34 -4.051 -7.552 -6.305 1.00 0.00 C ATOM 536 CG1 VAL A 34 -3.325 -7.512 -7.651 1.00 0.00 C ATOM 537 CG2 VAL A 34 -4.764 -8.890 -6.105 1.00 0.00 C ATOM 0 H VAL A 34 -4.455 -6.740 -3.659 1.00 0.00 H new ATOM 0 HA VAL A 34 -2.261 -7.976 -5.255 1.00 0.00 H new ATOM 0 HB VAL A 34 -4.808 -6.768 -6.309 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -4.034 -7.717 -8.453 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -2.886 -6.525 -7.798 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -2.537 -8.265 -7.662 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -5.445 -9.067 -6.937 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -4.027 -9.692 -6.062 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -5.329 -8.866 -5.173 1.00 0.00 H new ATOM 547 N LYS A 35 -3.296 -4.891 -4.814 1.00 0.00 N ATOM 548 CA LYS A 35 -2.860 -3.505 -4.814 1.00 0.00 C ATOM 549 C LYS A 35 -3.269 -2.847 -3.495 1.00 0.00 C ATOM 550 O LYS A 35 -4.368 -3.080 -2.995 1.00 0.00 O ATOM 551 CB LYS A 35 -3.385 -2.778 -6.053 1.00 0.00 C ATOM 552 CG LYS A 35 -2.886 -3.448 -7.335 1.00 0.00 C ATOM 553 CD LYS A 35 -3.132 -2.554 -8.552 1.00 0.00 C ATOM 554 CE LYS A 35 -2.823 -3.301 -9.852 1.00 0.00 C ATOM 555 NZ LYS A 35 -1.374 -3.587 -9.953 1.00 0.00 N ATOM 0 H LYS A 35 -4.253 -5.037 -4.493 1.00 0.00 H new ATOM 0 HA LYS A 35 -1.773 -3.447 -4.876 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -4.475 -2.773 -6.042 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -3.061 -1.737 -6.033 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -1.821 -3.663 -7.246 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -3.394 -4.403 -7.472 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -4.169 -2.219 -8.558 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -2.510 -1.662 -8.484 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -3.387 -4.233 -9.886 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -3.142 -2.704 -10.706 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -1.169 -4.018 -10.877 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -0.838 -2.701 -9.857 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -1.096 -4.243 -9.196 1.00 0.00 H new ATOM 569 N ARG A 36 -2.361 -2.038 -2.968 1.00 0.00 N ATOM 570 CA ARG A 36 -2.614 -1.344 -1.717 1.00 0.00 C ATOM 571 C ARG A 36 -2.008 0.061 -1.757 1.00 0.00 C ATOM 572 O ARG A 36 -0.792 0.214 -1.856 1.00 0.00 O ATOM 573 CB ARG A 36 -2.024 -2.112 -0.532 1.00 0.00 C ATOM 574 CG ARG A 36 -2.638 -3.510 -0.426 1.00 0.00 C ATOM 575 CD ARG A 36 -1.707 -4.460 0.331 1.00 0.00 C ATOM 576 NE ARG A 36 -2.442 -5.114 1.436 1.00 0.00 N ATOM 577 CZ ARG A 36 -1.852 -5.717 2.477 1.00 0.00 C ATOM 578 NH1 ARG A 36 -0.515 -5.753 2.561 1.00 0.00 N ATOM 579 NH2 ARG A 36 -2.599 -6.285 3.434 1.00 0.00 N ATOM 0 H ARG A 36 -1.450 -1.848 -3.385 1.00 0.00 H new ATOM 0 HA ARG A 36 -3.694 -1.274 -1.589 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -0.943 -2.193 -0.648 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -2.205 -1.560 0.390 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -3.599 -3.452 0.086 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -2.832 -3.903 -1.424 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -1.311 -5.214 -0.350 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -0.854 -3.908 0.727 1.00 0.00 H new ATOM 0 HE ARG A 36 -3.461 -5.105 1.403 1.00 0.00 H new ATOM 0 HH11 ARG A 36 0.054 -5.321 1.832 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -0.066 -6.212 3.354 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -3.617 -6.258 3.370 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -2.150 -6.744 4.226 1.00 0.00 H new ATOM 593 N GLY A 37 -2.885 1.051 -1.678 1.00 0.00 N ATOM 594 CA GLY A 37 -2.452 2.438 -1.704 1.00 0.00 C ATOM 595 C GLY A 37 -3.447 3.337 -0.968 1.00 0.00 C ATOM 596 O GLY A 37 -4.311 2.848 -0.242 1.00 0.00 O ATOM 0 H GLY A 37 -3.893 0.920 -1.596 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -1.468 2.524 -1.243 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -2.350 2.772 -2.737 1.00 0.00 H new ATOM 600 N CYS A 38 -3.293 4.636 -1.182 1.00 0.00 N ATOM 601 CA CYS A 38 -4.168 5.607 -0.548 1.00 0.00 C ATOM 602 C CYS A 38 -5.295 5.948 -1.525 1.00 0.00 C ATOM 603 O CYS A 38 -5.209 5.635 -2.711 1.00 0.00 O ATOM 604 CB CYS A 38 -3.400 6.855 -0.105 1.00 0.00 C ATOM 605 SG CYS A 38 -2.479 6.671 1.465 1.00 0.00 S ATOM 0 H CYS A 38 -2.576 5.038 -1.785 1.00 0.00 H new ATOM 0 HA CYS A 38 -4.593 5.180 0.360 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -2.698 7.131 -0.892 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -4.104 7.681 -0.002 1.00 0.00 H new ATOM 610 N ILE A 39 -6.326 6.585 -0.990 1.00 0.00 N ATOM 611 CA ILE A 39 -7.469 6.972 -1.799 1.00 0.00 C ATOM 612 C ILE A 39 -8.245 8.079 -1.082 1.00 0.00 C ATOM 613 O ILE A 39 -8.168 8.205 0.139 1.00 0.00 O ATOM 614 CB ILE A 39 -8.320 5.748 -2.144 1.00 0.00 C ATOM 615 CG1 ILE A 39 -9.072 5.956 -3.460 1.00 0.00 C ATOM 616 CG2 ILE A 39 -9.265 5.395 -0.993 1.00 0.00 C ATOM 617 CD1 ILE A 39 -9.370 4.618 -4.139 1.00 0.00 C ATOM 0 H ILE A 39 -6.394 6.843 -0.005 1.00 0.00 H new ATOM 0 HA ILE A 39 -7.139 7.381 -2.754 1.00 0.00 H new ATOM 0 HB ILE A 39 -7.653 4.897 -2.286 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -10.005 6.487 -3.270 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -8.479 6.582 -4.127 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -9.858 4.522 -1.264 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -8.682 5.175 -0.099 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -9.928 6.237 -0.796 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -9.905 4.795 -5.072 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -8.434 4.101 -4.350 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -9.984 4.004 -3.480 1.00 0.00 H new ATOM 629 N ASP A 40 -8.975 8.852 -1.872 1.00 0.00 N ATOM 630 CA ASP A 40 -9.765 9.944 -1.328 1.00 0.00 C ATOM 631 C ASP A 40 -11.189 9.454 -1.061 1.00 0.00 C ATOM 632 O ASP A 40 -11.716 9.635 0.036 1.00 0.00 O ATOM 633 CB ASP A 40 -9.844 11.111 -2.314 1.00 0.00 C ATOM 634 CG ASP A 40 -10.595 10.811 -3.613 1.00 0.00 C ATOM 635 OD1 ASP A 40 -10.089 9.961 -4.378 1.00 0.00 O ATOM 636 OD2 ASP A 40 -11.658 11.438 -3.812 1.00 0.00 O ATOM 0 H ASP A 40 -9.036 8.744 -2.884 1.00 0.00 H new ATOM 0 HA ASP A 40 -9.287 10.280 -0.408 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -10.327 11.953 -1.819 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -8.831 11.426 -2.562 1.00 0.00 H new ATOM 641 N VAL A 41 -11.772 8.843 -2.082 1.00 0.00 N ATOM 642 CA VAL A 41 -13.125 8.325 -1.971 1.00 0.00 C ATOM 643 C VAL A 41 -13.117 6.823 -2.261 1.00 0.00 C ATOM 644 O VAL A 41 -12.384 6.359 -3.133 1.00 0.00 O ATOM 645 CB VAL A 41 -14.062 9.107 -2.894 1.00 0.00 C ATOM 646 CG1 VAL A 41 -13.824 8.736 -4.359 1.00 0.00 C ATOM 647 CG2 VAL A 41 -15.525 8.888 -2.504 1.00 0.00 C ATOM 0 H VAL A 41 -11.332 8.695 -2.990 1.00 0.00 H new ATOM 0 HA VAL A 41 -13.503 8.458 -0.957 1.00 0.00 H new ATOM 0 HB VAL A 41 -13.839 10.167 -2.776 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -14.503 9.306 -4.994 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -12.794 8.967 -4.630 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -14.006 7.670 -4.499 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -16.169 9.455 -3.176 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -15.767 7.828 -2.578 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -15.683 9.225 -1.480 1.00 0.00 H new ATOM 657 N CYS A 42 -13.941 6.104 -1.512 1.00 0.00 N ATOM 658 CA CYS A 42 -14.038 4.664 -1.678 1.00 0.00 C ATOM 659 C CYS A 42 -14.926 4.379 -2.891 1.00 0.00 C ATOM 660 O CYS A 42 -16.107 4.721 -2.895 1.00 0.00 O ATOM 661 CB CYS A 42 -14.565 3.983 -0.413 1.00 0.00 C ATOM 662 SG CYS A 42 -14.526 2.154 -0.453 1.00 0.00 S ATOM 0 H CYS A 42 -14.547 6.492 -0.789 1.00 0.00 H new ATOM 0 HA CYS A 42 -13.045 4.248 -1.849 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -13.978 4.326 0.439 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -15.592 4.307 -0.244 1.00 0.00 H new ATOM 667 N PRO A 43 -14.307 3.737 -3.918 1.00 0.00 N ATOM 668 CA PRO A 43 -15.027 3.402 -5.135 1.00 0.00 C ATOM 669 C PRO A 43 -15.961 2.211 -4.908 1.00 0.00 C ATOM 670 O PRO A 43 -15.870 1.532 -3.887 1.00 0.00 O ATOM 671 CB PRO A 43 -13.948 3.122 -6.167 1.00 0.00 C ATOM 672 CG PRO A 43 -12.675 2.857 -5.379 1.00 0.00 C ATOM 673 CD PRO A 43 -12.909 3.316 -3.949 1.00 0.00 C ATOM 0 HA PRO A 43 -15.681 4.206 -5.472 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -14.211 2.263 -6.784 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -13.821 3.970 -6.840 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -12.425 1.796 -5.404 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -11.835 3.393 -5.820 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -12.722 2.510 -3.239 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -12.243 4.136 -3.682 1.00 0.00 H new ATOM 681 N LYS A 44 -16.837 1.994 -5.878 1.00 0.00 N ATOM 682 CA LYS A 44 -17.787 0.897 -5.798 1.00 0.00 C ATOM 683 C LYS A 44 -17.067 -0.418 -6.105 1.00 0.00 C ATOM 684 O LYS A 44 -16.042 -0.424 -6.784 1.00 0.00 O ATOM 685 CB LYS A 44 -18.992 1.164 -6.701 1.00 0.00 C ATOM 686 CG LYS A 44 -20.142 0.208 -6.378 1.00 0.00 C ATOM 687 CD LYS A 44 -21.436 0.656 -7.061 1.00 0.00 C ATOM 688 CE LYS A 44 -22.395 1.293 -6.054 1.00 0.00 C ATOM 689 NZ LYS A 44 -21.844 2.571 -5.550 1.00 0.00 N ATOM 0 H LYS A 44 -16.909 2.559 -6.724 1.00 0.00 H new ATOM 0 HA LYS A 44 -18.188 0.813 -4.788 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -19.324 2.194 -6.574 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -18.701 1.049 -7.745 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -19.884 -0.800 -6.704 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -20.292 0.165 -5.299 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -21.206 1.370 -7.851 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -21.916 -0.200 -7.535 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -23.362 1.468 -6.525 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -22.564 0.610 -5.222 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -22.530 3.015 -4.906 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -20.957 2.389 -5.039 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -21.658 3.208 -6.350 1.00 0.00 H new ATOM 703 N SER A 45 -17.633 -1.499 -5.589 1.00 0.00 N ATOM 704 CA SER A 45 -17.058 -2.817 -5.799 1.00 0.00 C ATOM 705 C SER A 45 -17.781 -3.526 -6.946 1.00 0.00 C ATOM 706 O SER A 45 -18.849 -3.091 -7.375 1.00 0.00 O ATOM 707 CB SER A 45 -17.131 -3.660 -4.524 1.00 0.00 C ATOM 708 OG SER A 45 -16.069 -3.359 -3.624 1.00 0.00 O ATOM 0 H SER A 45 -18.484 -1.489 -5.026 1.00 0.00 H new ATOM 0 HA SER A 45 -16.007 -2.694 -6.061 1.00 0.00 H new ATOM 0 HB2 SER A 45 -18.086 -3.486 -4.029 1.00 0.00 H new ATOM 0 HB3 SER A 45 -17.096 -4.717 -4.786 1.00 0.00 H new ATOM 0 HG SER A 45 -16.152 -3.916 -2.822 1.00 0.00 H new ATOM 714 N SER A 46 -17.169 -4.605 -7.411 1.00 0.00 N ATOM 715 CA SER A 46 -17.741 -5.378 -8.501 1.00 0.00 C ATOM 716 C SER A 46 -17.808 -6.857 -8.114 1.00 0.00 C ATOM 717 O SER A 46 -17.448 -7.227 -6.997 1.00 0.00 O ATOM 718 CB SER A 46 -16.931 -5.202 -9.786 1.00 0.00 C ATOM 719 OG SER A 46 -15.657 -5.834 -9.705 1.00 0.00 O ATOM 0 H SER A 46 -16.283 -4.962 -7.053 1.00 0.00 H new ATOM 0 HA SER A 46 -18.750 -5.011 -8.687 1.00 0.00 H new ATOM 0 HB2 SER A 46 -17.489 -5.617 -10.626 1.00 0.00 H new ATOM 0 HB3 SER A 46 -16.796 -4.139 -9.987 1.00 0.00 H new ATOM 0 HG SER A 46 -15.408 -5.948 -8.764 1.00 0.00 H new ATOM 725 N LEU A 47 -18.270 -7.663 -9.059 1.00 0.00 N ATOM 726 CA LEU A 47 -18.388 -9.093 -8.831 1.00 0.00 C ATOM 727 C LEU A 47 -17.047 -9.766 -9.133 1.00 0.00 C ATOM 728 O LEU A 47 -16.793 -10.882 -8.683 1.00 0.00 O ATOM 729 CB LEU A 47 -19.558 -9.668 -9.631 1.00 0.00 C ATOM 730 CG LEU A 47 -20.956 -9.355 -9.093 1.00 0.00 C ATOM 731 CD1 LEU A 47 -21.326 -7.892 -9.345 1.00 0.00 C ATOM 732 CD2 LEU A 47 -21.995 -10.317 -9.674 1.00 0.00 C ATOM 0 H LEU A 47 -18.567 -7.353 -9.984 1.00 0.00 H new ATOM 0 HA LEU A 47 -18.618 -9.294 -7.785 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -19.492 -9.295 -10.653 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -19.443 -10.751 -9.679 1.00 0.00 H new ATOM 0 HG LEU A 47 -20.947 -9.503 -8.013 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -22.324 -7.696 -8.953 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -20.606 -7.243 -8.845 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -21.312 -7.692 -10.416 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -22.980 -10.073 -9.276 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -22.010 -10.224 -10.760 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -21.737 -11.340 -9.401 1.00 0.00 H new ATOM 744 N LEU A 48 -16.224 -9.058 -9.894 1.00 0.00 N ATOM 745 CA LEU A 48 -14.916 -9.573 -10.261 1.00 0.00 C ATOM 746 C LEU A 48 -13.891 -9.148 -9.208 1.00 0.00 C ATOM 747 O LEU A 48 -13.332 -9.989 -8.506 1.00 0.00 O ATOM 748 CB LEU A 48 -14.551 -9.141 -11.683 1.00 0.00 C ATOM 749 CG LEU A 48 -13.541 -10.028 -12.414 1.00 0.00 C ATOM 750 CD1 LEU A 48 -13.427 -9.630 -13.887 1.00 0.00 C ATOM 751 CD2 LEU A 48 -12.184 -10.010 -11.709 1.00 0.00 C ATOM 0 H LEU A 48 -16.438 -8.133 -10.266 1.00 0.00 H new ATOM 0 HA LEU A 48 -14.926 -10.663 -10.275 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -15.465 -9.101 -12.275 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -14.152 -8.127 -11.643 1.00 0.00 H new ATOM 0 HG LEU A 48 -13.905 -11.055 -12.385 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -12.703 -10.276 -14.383 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -14.399 -9.737 -14.369 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -13.098 -8.593 -13.959 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -11.485 -10.648 -12.249 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -11.800 -8.990 -11.685 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -12.299 -10.379 -10.690 1.00 0.00 H new ATOM 763 N VAL A 49 -13.677 -7.843 -9.129 1.00 0.00 N ATOM 764 CA VAL A 49 -12.729 -7.296 -8.173 1.00 0.00 C ATOM 765 C VAL A 49 -13.492 -6.715 -6.981 1.00 0.00 C ATOM 766 O VAL A 49 -14.688 -6.443 -7.078 1.00 0.00 O ATOM 767 CB VAL A 49 -11.824 -6.272 -8.861 1.00 0.00 C ATOM 768 CG1 VAL A 49 -12.620 -5.038 -9.291 1.00 0.00 C ATOM 769 CG2 VAL A 49 -10.652 -5.882 -7.957 1.00 0.00 C ATOM 0 H VAL A 49 -14.144 -7.148 -9.712 1.00 0.00 H new ATOM 0 HA VAL A 49 -12.076 -8.081 -7.790 1.00 0.00 H new ATOM 0 HB VAL A 49 -11.415 -6.735 -9.759 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -11.953 -4.326 -9.777 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -13.404 -5.335 -9.988 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -13.071 -4.572 -8.415 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -10.024 -5.153 -8.469 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -11.034 -5.446 -7.034 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -10.062 -6.768 -7.723 1.00 0.00 H new ATOM 779 N LYS A 50 -12.769 -6.541 -5.884 1.00 0.00 N ATOM 780 CA LYS A 50 -13.363 -5.997 -4.675 1.00 0.00 C ATOM 781 C LYS A 50 -12.426 -4.943 -4.082 1.00 0.00 C ATOM 782 O LYS A 50 -11.240 -5.204 -3.882 1.00 0.00 O ATOM 783 CB LYS A 50 -13.720 -7.121 -3.701 1.00 0.00 C ATOM 784 CG LYS A 50 -15.236 -7.285 -3.583 1.00 0.00 C ATOM 785 CD LYS A 50 -15.598 -8.252 -2.454 1.00 0.00 C ATOM 786 CE LYS A 50 -17.069 -8.664 -2.536 1.00 0.00 C ATOM 787 NZ LYS A 50 -17.411 -9.587 -1.431 1.00 0.00 N ATOM 0 H LYS A 50 -11.777 -6.767 -5.808 1.00 0.00 H new ATOM 0 HA LYS A 50 -14.303 -5.495 -4.904 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -13.275 -8.056 -4.041 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -13.297 -6.905 -2.720 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -15.697 -6.315 -3.397 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -15.640 -7.654 -4.526 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -14.965 -9.137 -2.512 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -15.401 -7.782 -1.490 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -17.704 -7.779 -2.488 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -17.265 -9.146 -3.494 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -18.413 -9.857 -1.502 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -16.818 -10.439 -1.494 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -17.243 -9.115 -0.520 1.00 0.00 H new ATOM 801 N TYR A 51 -12.993 -3.776 -3.816 1.00 0.00 N ATOM 802 CA TYR A 51 -12.223 -2.681 -3.250 1.00 0.00 C ATOM 803 C TYR A 51 -12.699 -2.352 -1.833 1.00 0.00 C ATOM 804 O TYR A 51 -13.629 -1.567 -1.654 1.00 0.00 O ATOM 805 CB TYR A 51 -12.477 -1.474 -4.154 1.00 0.00 C ATOM 806 CG TYR A 51 -11.502 -1.359 -5.328 1.00 0.00 C ATOM 807 CD1 TYR A 51 -11.752 -2.041 -6.501 1.00 0.00 C ATOM 808 CD2 TYR A 51 -10.373 -0.574 -5.212 1.00 0.00 C ATOM 809 CE1 TYR A 51 -10.834 -1.932 -7.606 1.00 0.00 C ATOM 810 CE2 TYR A 51 -9.456 -0.465 -6.317 1.00 0.00 C ATOM 811 CZ TYR A 51 -9.732 -1.150 -7.459 1.00 0.00 C ATOM 812 OH TYR A 51 -8.865 -1.048 -8.502 1.00 0.00 O ATOM 0 H TYR A 51 -13.977 -3.564 -3.982 1.00 0.00 H new ATOM 0 HA TYR A 51 -11.167 -2.944 -3.193 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -13.493 -1.532 -4.544 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -12.417 -0.565 -3.555 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -12.635 -2.656 -6.591 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -10.177 -0.042 -4.293 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -11.017 -2.460 -8.530 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -8.569 0.147 -6.241 1.00 0.00 H new ATOM 0 HH TYR A 51 -8.124 -0.455 -8.255 1.00 0.00 H new ATOM 822 N VAL A 52 -12.039 -2.968 -0.863 1.00 0.00 N ATOM 823 CA VAL A 52 -12.383 -2.750 0.531 1.00 0.00 C ATOM 824 C VAL A 52 -11.566 -1.577 1.076 1.00 0.00 C ATOM 825 O VAL A 52 -10.337 -1.613 1.066 1.00 0.00 O ATOM 826 CB VAL A 52 -12.180 -4.041 1.328 1.00 0.00 C ATOM 827 CG1 VAL A 52 -12.102 -3.752 2.829 1.00 0.00 C ATOM 828 CG2 VAL A 52 -13.285 -5.054 1.021 1.00 0.00 C ATOM 0 H VAL A 52 -11.268 -3.618 -1.015 1.00 0.00 H new ATOM 0 HA VAL A 52 -13.436 -2.486 0.628 1.00 0.00 H new ATOM 0 HB VAL A 52 -11.230 -4.479 1.021 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -11.958 -4.686 3.372 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -11.264 -3.083 3.028 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -13.028 -3.281 3.157 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -13.117 -5.962 1.600 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -14.253 -4.628 1.286 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -13.273 -5.294 -0.042 1.00 0.00 H new ATOM 838 N CYS A 53 -12.283 -0.563 1.539 1.00 0.00 N ATOM 839 CA CYS A 53 -11.640 0.620 2.087 1.00 0.00 C ATOM 840 C CYS A 53 -11.861 0.629 3.600 1.00 0.00 C ATOM 841 O CYS A 53 -12.860 0.103 4.088 1.00 0.00 O ATOM 842 CB CYS A 53 -12.154 1.900 1.426 1.00 0.00 C ATOM 843 SG CYS A 53 -12.526 1.748 -0.359 1.00 0.00 S ATOM 0 H CYS A 53 -13.303 -0.536 1.546 1.00 0.00 H new ATOM 0 HA CYS A 53 -10.571 0.586 1.878 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -13.057 2.222 1.944 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -11.411 2.686 1.562 1.00 0.00 H new ATOM 848 N CYS A 54 -10.913 1.233 4.301 1.00 0.00 N ATOM 849 CA CYS A 54 -10.992 1.317 5.750 1.00 0.00 C ATOM 850 C CYS A 54 -10.230 2.566 6.200 1.00 0.00 C ATOM 851 O CYS A 54 -9.435 3.119 5.443 1.00 0.00 O ATOM 852 CB CYS A 54 -10.458 0.050 6.421 1.00 0.00 C ATOM 853 SG CYS A 54 -9.108 -0.788 5.512 1.00 0.00 S ATOM 0 H CYS A 54 -10.086 1.669 3.893 1.00 0.00 H new ATOM 0 HA CYS A 54 -12.035 1.398 6.056 1.00 0.00 H new ATOM 0 HB2 CYS A 54 -10.101 0.307 7.418 1.00 0.00 H new ATOM 0 HB3 CYS A 54 -11.282 -0.652 6.548 1.00 0.00 H new ATOM 858 N ASN A 55 -10.502 2.973 7.431 1.00 0.00 N ATOM 859 CA ASN A 55 -9.852 4.146 7.992 1.00 0.00 C ATOM 860 C ASN A 55 -9.063 3.740 9.238 1.00 0.00 C ATOM 861 O ASN A 55 -9.247 4.318 10.309 1.00 0.00 O ATOM 862 CB ASN A 55 -10.881 5.200 8.405 1.00 0.00 C ATOM 863 CG ASN A 55 -12.049 4.561 9.157 1.00 0.00 C ATOM 864 OD1 ASN A 55 -12.953 3.982 8.576 1.00 0.00 O ATOM 865 ND2 ASN A 55 -11.982 4.696 10.479 1.00 0.00 N ATOM 0 H ASN A 55 -11.163 2.512 8.056 1.00 0.00 H new ATOM 0 HA ASN A 55 -9.194 4.564 7.230 1.00 0.00 H new ATOM 0 HB2 ASN A 55 -10.405 5.951 9.036 1.00 0.00 H new ATOM 0 HB3 ASN A 55 -11.253 5.717 7.520 1.00 0.00 H new ATOM 0 HD21 ASN A 55 -12.715 4.303 11.070 1.00 0.00 H new ATOM 0 HD22 ASN A 55 -11.198 5.192 10.902 1.00 0.00 H new ATOM 872 N THR A 56 -8.202 2.750 9.058 1.00 0.00 N ATOM 873 CA THR A 56 -7.385 2.260 10.155 1.00 0.00 C ATOM 874 C THR A 56 -5.952 2.007 9.681 1.00 0.00 C ATOM 875 O THR A 56 -5.699 1.910 8.481 1.00 0.00 O ATOM 876 CB THR A 56 -8.062 1.015 10.730 1.00 0.00 C ATOM 877 OG1 THR A 56 -8.743 0.443 9.616 1.00 0.00 O ATOM 878 CG2 THR A 56 -9.182 1.360 11.714 1.00 0.00 C ATOM 0 H THR A 56 -8.052 2.274 8.169 1.00 0.00 H new ATOM 0 HA THR A 56 -7.306 3.001 10.950 1.00 0.00 H new ATOM 0 HB THR A 56 -7.317 0.395 11.229 1.00 0.00 H new ATOM 0 HG1 THR A 56 -9.208 -0.371 9.900 1.00 0.00 H new ATOM 0 HG21 THR A 56 -9.629 0.441 12.093 1.00 0.00 H new ATOM 0 HG22 THR A 56 -8.772 1.933 12.545 1.00 0.00 H new ATOM 0 HG23 THR A 56 -9.943 1.952 11.206 1.00 0.00 H new ATOM 886 N ASP A 57 -5.052 1.908 10.648 1.00 0.00 N ATOM 887 CA ASP A 57 -3.651 1.669 10.345 1.00 0.00 C ATOM 888 C ASP A 57 -3.475 0.224 9.874 1.00 0.00 C ATOM 889 O ASP A 57 -4.171 -0.675 10.345 1.00 0.00 O ATOM 890 CB ASP A 57 -2.777 1.873 11.584 1.00 0.00 C ATOM 891 CG ASP A 57 -2.836 3.274 12.194 1.00 0.00 C ATOM 892 OD1 ASP A 57 -3.071 4.223 11.415 1.00 0.00 O ATOM 893 OD2 ASP A 57 -2.646 3.366 13.426 1.00 0.00 O ATOM 0 H ASP A 57 -5.266 1.989 11.642 1.00 0.00 H new ATOM 0 HA ASP A 57 -3.348 2.374 9.571 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -3.075 1.150 12.343 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -1.743 1.651 11.321 1.00 0.00 H new ATOM 898 N LYS A 58 -2.541 0.045 8.952 1.00 0.00 N ATOM 899 CA LYS A 58 -2.265 -1.275 8.412 1.00 0.00 C ATOM 900 C LYS A 58 -3.584 -2.022 8.203 1.00 0.00 C ATOM 901 O LYS A 58 -3.720 -3.175 8.608 1.00 0.00 O ATOM 902 CB LYS A 58 -1.271 -2.021 9.305 1.00 0.00 C ATOM 903 CG LYS A 58 -0.723 -3.262 8.597 1.00 0.00 C ATOM 904 CD LYS A 58 0.307 -3.981 9.470 1.00 0.00 C ATOM 905 CE LYS A 58 0.902 -5.186 8.737 1.00 0.00 C ATOM 906 NZ LYS A 58 1.926 -5.848 9.575 1.00 0.00 N ATOM 0 H LYS A 58 -1.965 0.793 8.565 1.00 0.00 H new ATOM 0 HA LYS A 58 -1.785 -1.195 7.436 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -0.449 -1.358 9.573 1.00 0.00 H new ATOM 0 HB3 LYS A 58 -1.760 -2.314 10.234 1.00 0.00 H new ATOM 0 HG2 LYS A 58 -1.542 -3.941 8.360 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -0.265 -2.973 7.651 1.00 0.00 H new ATOM 0 HD2 LYS A 58 1.103 -3.289 9.745 1.00 0.00 H new ATOM 0 HD3 LYS A 58 -0.163 -4.310 10.397 1.00 0.00 H new ATOM 0 HE2 LYS A 58 0.112 -5.895 8.490 1.00 0.00 H new ATOM 0 HE3 LYS A 58 1.347 -4.863 7.796 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 2.320 -6.663 9.063 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 2.688 -5.173 9.790 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 1.491 -6.173 10.462 1.00 0.00 H new ATOM 920 N CYS A 59 -4.523 -1.333 7.571 1.00 0.00 N ATOM 921 CA CYS A 59 -5.826 -1.917 7.302 1.00 0.00 C ATOM 922 C CYS A 59 -5.852 -2.388 5.847 1.00 0.00 C ATOM 923 O CYS A 59 -6.328 -3.483 5.554 1.00 0.00 O ATOM 924 CB CYS A 59 -6.959 -0.934 7.604 1.00 0.00 C ATOM 925 SG CYS A 59 -7.425 0.153 6.207 1.00 0.00 S ATOM 0 H CYS A 59 -4.407 -0.376 7.238 1.00 0.00 H new ATOM 0 HA CYS A 59 -5.987 -2.770 7.961 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -7.838 -1.499 7.915 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -6.665 -0.311 8.449 1.00 0.00 H new ATOM 930 N ASN A 60 -5.333 -1.537 4.974 1.00 0.00 N ATOM 931 CA ASN A 60 -5.290 -1.852 3.556 1.00 0.00 C ATOM 932 C ASN A 60 -4.041 -2.685 3.261 1.00 0.00 C ATOM 933 O ASN A 60 -2.942 -2.335 3.689 1.00 0.00 O ATOM 934 CB ASN A 60 -5.220 -0.579 2.711 1.00 0.00 C ATOM 935 CG ASN A 60 -3.829 0.052 2.783 1.00 0.00 C ATOM 936 OD1 ASN A 60 -3.208 0.129 3.831 1.00 0.00 O ATOM 937 ND2 ASN A 60 -3.375 0.498 1.615 1.00 0.00 N ATOM 0 H ASN A 60 -4.939 -0.629 5.221 1.00 0.00 H new ATOM 0 HA ASN A 60 -6.197 -2.402 3.305 1.00 0.00 H new ATOM 0 HB2 ASN A 60 -5.464 -0.813 1.675 1.00 0.00 H new ATOM 0 HB3 ASN A 60 -5.966 0.135 3.061 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -2.456 0.936 1.559 1.00 0.00 H new ATOM 0 HD22 ASN A 60 -3.946 0.402 0.775 1.00 0.00 H new