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 Single : A 1 LEU N :NH3+ 167:sc= 0 (180deg=-0.13) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ -166:sc= -0.0244 (180deg=-0.276) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot -29:sc= 0.00839 USER MOD Single : A 12 LYS NZ :NH3+ 169:sc= 0.00351 (180deg=-0.103) 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= -0.0268 X(o=-0.027,f=-0.012) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 MET CE :methyl 168:sc= 0 (180deg=-0.0537) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 SER OG : rot 180:sc= 0.0519 USER MOD Single : A 46 SER OG : rot -37:sc= 0.792 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 TYR OH : rot 113:sc= 1.27 USER MOD Single : A 55 ASN : amide:sc= 0.0811 K(o=0.081,f=-4.9!) USER MOD Single : A 56 THR OG1 : rot -120:sc= -1.18 USER MOD Single : A 58 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0834) USER MOD Single : A 60 ASN : amide:sc= -1.97 K(o=-2,f=-6.9!) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -4.197 8.068 9.189 1.00 0.00 N ATOM 2 CA LEU A 1 -3.882 8.514 7.842 1.00 0.00 C ATOM 3 C LEU A 1 -2.523 7.946 7.427 1.00 0.00 C ATOM 4 O LEU A 1 -1.681 8.668 6.895 1.00 0.00 O ATOM 5 CB LEU A 1 -3.965 10.039 7.750 1.00 0.00 C ATOM 6 CG LEU A 1 -2.954 10.818 8.593 1.00 0.00 C ATOM 7 CD1 LEU A 1 -2.061 11.692 7.709 1.00 0.00 C ATOM 8 CD2 LEU A 1 -3.658 11.634 9.679 1.00 0.00 C ATOM 0 H1 LEU A 1 -4.999 8.618 9.558 1.00 0.00 H new ATOM 0 H2 LEU A 1 -4.448 7.059 9.171 1.00 0.00 H new ATOM 0 H3 LEU A 1 -3.369 8.207 9.803 1.00 0.00 H new ATOM 0 HA LEU A 1 -4.617 8.134 7.133 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -3.837 10.328 6.707 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -4.968 10.347 8.045 1.00 0.00 H new ATOM 0 HG LEU A 1 -2.306 10.101 9.098 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -1.351 12.235 8.333 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -1.517 11.062 7.005 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -2.678 12.402 7.158 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -2.916 12.178 10.264 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -4.344 12.342 9.215 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -4.216 10.964 10.333 1.00 0.00 H new ATOM 20 N LYS A 2 -2.351 6.658 7.687 1.00 0.00 N ATOM 21 CA LYS A 2 -1.109 5.985 7.346 1.00 0.00 C ATOM 22 C LYS A 2 -1.420 4.575 6.841 1.00 0.00 C ATOM 23 O LYS A 2 -1.870 3.723 7.606 1.00 0.00 O ATOM 24 CB LYS A 2 -0.142 6.015 8.532 1.00 0.00 C ATOM 25 CG LYS A 2 1.213 5.417 8.148 1.00 0.00 C ATOM 26 CD LYS A 2 2.217 5.553 9.295 1.00 0.00 C ATOM 27 CE LYS A 2 2.862 6.940 9.298 1.00 0.00 C ATOM 28 NZ LYS A 2 3.844 7.053 10.399 1.00 0.00 N ATOM 0 H LYS A 2 -3.051 6.063 8.130 1.00 0.00 H new ATOM 0 HA LYS A 2 -0.601 6.508 6.536 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -0.008 7.042 8.871 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -0.567 5.457 9.367 1.00 0.00 H new ATOM 0 HG2 LYS A 2 1.090 4.365 7.890 1.00 0.00 H new ATOM 0 HG3 LYS A 2 1.598 5.920 7.261 1.00 0.00 H new ATOM 0 HD2 LYS A 2 1.713 5.380 10.246 1.00 0.00 H new ATOM 0 HD3 LYS A 2 2.989 4.789 9.200 1.00 0.00 H new ATOM 0 HE2 LYS A 2 3.355 7.120 8.343 1.00 0.00 H new ATOM 0 HE3 LYS A 2 2.093 7.705 9.409 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 4.272 8.001 10.386 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 3.364 6.902 11.309 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 4.587 6.336 10.276 1.00 0.00 H new ATOM 42 N CYS A 3 -1.169 4.372 5.556 1.00 0.00 N ATOM 43 CA CYS A 3 -1.416 3.080 4.940 1.00 0.00 C ATOM 44 C CYS A 3 -0.078 2.511 4.463 1.00 0.00 C ATOM 45 O CYS A 3 0.891 3.250 4.297 1.00 0.00 O ATOM 46 CB CYS A 3 -2.432 3.181 3.801 1.00 0.00 C ATOM 47 SG CYS A 3 -3.807 4.350 4.101 1.00 0.00 S ATOM 0 H CYS A 3 -0.797 5.081 4.924 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.857 2.404 5.673 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.910 3.482 2.893 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.849 2.191 3.616 1.00 0.00 H new ATOM 52 N LYS A 4 -0.068 1.202 4.256 1.00 0.00 N ATOM 53 CA LYS A 4 1.135 0.526 3.801 1.00 0.00 C ATOM 54 C LYS A 4 0.884 -0.075 2.417 1.00 0.00 C ATOM 55 O LYS A 4 -0.231 -0.014 1.902 1.00 0.00 O ATOM 56 CB LYS A 4 1.601 -0.496 4.840 1.00 0.00 C ATOM 57 CG LYS A 4 1.923 0.184 6.172 1.00 0.00 C ATOM 58 CD LYS A 4 3.072 -0.529 6.888 1.00 0.00 C ATOM 59 CE LYS A 4 2.709 -1.983 7.194 1.00 0.00 C ATOM 60 NZ LYS A 4 1.540 -2.046 8.099 1.00 0.00 N ATOM 0 H LYS A 4 -0.874 0.592 4.395 1.00 0.00 H new ATOM 0 HA LYS A 4 1.955 1.236 3.697 1.00 0.00 H new ATOM 0 HB2 LYS A 4 0.826 -1.247 4.989 1.00 0.00 H new ATOM 0 HB3 LYS A 4 2.484 -1.018 4.471 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.190 1.226 5.997 1.00 0.00 H new ATOM 0 HG3 LYS A 4 1.038 0.184 6.808 1.00 0.00 H new ATOM 0 HD2 LYS A 4 3.968 -0.497 6.268 1.00 0.00 H new ATOM 0 HD3 LYS A 4 3.308 -0.006 7.815 1.00 0.00 H new ATOM 0 HE2 LYS A 4 2.487 -2.512 6.267 1.00 0.00 H new ATOM 0 HE3 LYS A 4 3.559 -2.487 7.653 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 1.451 -3.008 8.485 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 1.668 -1.371 8.879 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 0.678 -1.804 7.570 1.00 0.00 H new ATOM 74 N LYS A 5 1.941 -0.642 1.853 1.00 0.00 N ATOM 75 CA LYS A 5 1.849 -1.253 0.538 1.00 0.00 C ATOM 76 C LYS A 5 2.278 -2.719 0.631 1.00 0.00 C ATOM 77 O LYS A 5 2.524 -3.230 1.723 1.00 0.00 O ATOM 78 CB LYS A 5 2.647 -0.444 -0.486 1.00 0.00 C ATOM 79 CG LYS A 5 2.135 0.996 -0.567 1.00 0.00 C ATOM 80 CD LYS A 5 2.616 1.679 -1.848 1.00 0.00 C ATOM 81 CE LYS A 5 1.995 3.069 -1.996 1.00 0.00 C ATOM 82 NZ LYS A 5 2.556 3.765 -3.175 1.00 0.00 N ATOM 0 H LYS A 5 2.865 -0.691 2.283 1.00 0.00 H new ATOM 0 HA LYS A 5 0.818 -1.243 0.185 1.00 0.00 H new ATOM 0 HB2 LYS A 5 3.702 -0.444 -0.212 1.00 0.00 H new ATOM 0 HB3 LYS A 5 2.572 -0.916 -1.466 1.00 0.00 H new ATOM 0 HG2 LYS A 5 1.045 1.000 -0.536 1.00 0.00 H new ATOM 0 HG3 LYS A 5 2.481 1.558 0.301 1.00 0.00 H new ATOM 0 HD2 LYS A 5 3.703 1.762 -1.834 1.00 0.00 H new ATOM 0 HD3 LYS A 5 2.355 1.066 -2.711 1.00 0.00 H new ATOM 0 HE2 LYS A 5 0.913 2.981 -2.099 1.00 0.00 H new ATOM 0 HE3 LYS A 5 2.183 3.655 -1.097 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 2.123 4.707 -3.260 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 3.585 3.865 -3.062 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 2.354 3.212 -4.033 1.00 0.00 H new ATOM 184 N SER A 11 6.173 1.807 3.924 1.00 0.00 N ATOM 185 CA SER A 11 5.114 2.633 4.478 1.00 0.00 C ATOM 186 C SER A 11 4.864 3.841 3.573 1.00 0.00 C ATOM 187 O SER A 11 5.781 4.326 2.912 1.00 0.00 O ATOM 188 CB SER A 11 5.459 3.094 5.895 1.00 0.00 C ATOM 189 OG SER A 11 6.608 3.938 5.917 1.00 0.00 O ATOM 0 HA SER A 11 4.206 2.033 4.531 1.00 0.00 H new ATOM 0 HB2 SER A 11 4.609 3.628 6.320 1.00 0.00 H new ATOM 0 HB3 SER A 11 5.636 2.223 6.526 1.00 0.00 H new ATOM 0 HG SER A 11 7.200 3.704 5.172 1.00 0.00 H new ATOM 195 N LYS A 12 3.618 4.292 3.572 1.00 0.00 N ATOM 196 CA LYS A 12 3.236 5.434 2.759 1.00 0.00 C ATOM 197 C LYS A 12 2.177 6.252 3.501 1.00 0.00 C ATOM 198 O LYS A 12 1.123 5.729 3.860 1.00 0.00 O ATOM 199 CB LYS A 12 2.796 4.978 1.367 1.00 0.00 C ATOM 200 CG LYS A 12 2.259 6.153 0.548 1.00 0.00 C ATOM 201 CD LYS A 12 3.285 6.615 -0.488 1.00 0.00 C ATOM 202 CE LYS A 12 2.721 7.742 -1.355 1.00 0.00 C ATOM 203 NZ LYS A 12 2.514 8.964 -0.545 1.00 0.00 N ATOM 0 H LYS A 12 2.860 3.887 4.121 1.00 0.00 H new ATOM 0 HA LYS A 12 4.092 6.090 2.599 1.00 0.00 H new ATOM 0 HB2 LYS A 12 3.639 4.523 0.847 1.00 0.00 H new ATOM 0 HB3 LYS A 12 2.026 4.212 1.458 1.00 0.00 H new ATOM 0 HG2 LYS A 12 1.337 5.859 0.046 1.00 0.00 H new ATOM 0 HG3 LYS A 12 2.010 6.980 1.213 1.00 0.00 H new ATOM 0 HD2 LYS A 12 4.188 6.958 0.017 1.00 0.00 H new ATOM 0 HD3 LYS A 12 3.573 5.775 -1.120 1.00 0.00 H new ATOM 0 HE2 LYS A 12 3.405 7.954 -2.176 1.00 0.00 H new ATOM 0 HE3 LYS A 12 1.776 7.429 -1.800 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 2.311 9.767 -1.174 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 1.713 8.820 0.102 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 3.373 9.165 0.006 1.00 0.00 H new ATOM 217 N THR A 13 2.494 7.521 3.709 1.00 0.00 N ATOM 218 CA THR A 13 1.583 8.416 4.402 1.00 0.00 C ATOM 219 C THR A 13 0.585 9.029 3.417 1.00 0.00 C ATOM 220 O THR A 13 0.937 9.327 2.277 1.00 0.00 O ATOM 221 CB THR A 13 2.419 9.458 5.148 1.00 0.00 C ATOM 222 OG1 THR A 13 3.201 8.689 6.057 1.00 0.00 O ATOM 223 CG2 THR A 13 1.569 10.353 6.052 1.00 0.00 C ATOM 0 H THR A 13 3.369 7.951 3.410 1.00 0.00 H new ATOM 0 HA THR A 13 0.981 7.878 5.134 1.00 0.00 H new ATOM 0 HB THR A 13 2.956 10.075 4.428 1.00 0.00 H new ATOM 0 HG1 THR A 13 3.775 9.286 6.581 1.00 0.00 H new ATOM 0 HG21 THR A 13 2.211 11.074 6.558 1.00 0.00 H new ATOM 0 HG22 THR A 13 0.832 10.884 5.449 1.00 0.00 H new ATOM 0 HG23 THR A 13 1.058 9.740 6.794 1.00 0.00 H new ATOM 231 N CYS A 14 -0.639 9.200 3.893 1.00 0.00 N ATOM 232 CA CYS A 14 -1.690 9.772 3.069 1.00 0.00 C ATOM 233 C CYS A 14 -1.649 11.293 3.226 1.00 0.00 C ATOM 234 O CYS A 14 -1.926 11.818 4.304 1.00 0.00 O ATOM 235 CB CYS A 14 -3.063 9.199 3.424 1.00 0.00 C ATOM 236 SG CYS A 14 -3.137 7.371 3.497 1.00 0.00 S ATOM 0 H CYS A 14 -0.927 8.952 4.840 1.00 0.00 H new ATOM 0 HA CYS A 14 -1.519 9.510 2.025 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -3.370 9.600 4.390 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -3.788 9.549 2.689 1.00 0.00 H new ATOM 241 N PRO A 15 -1.292 11.977 2.106 1.00 0.00 N ATOM 242 CA PRO A 15 -1.212 13.428 2.108 1.00 0.00 C ATOM 243 C PRO A 15 -2.607 14.055 2.089 1.00 0.00 C ATOM 244 O PRO A 15 -3.587 13.387 1.762 1.00 0.00 O ATOM 245 CB PRO A 15 -0.386 13.778 0.882 1.00 0.00 C ATOM 246 CG PRO A 15 -0.428 12.551 -0.014 1.00 0.00 C ATOM 247 CD PRO A 15 -0.958 11.390 0.812 1.00 0.00 C ATOM 0 HA PRO A 15 -0.746 13.822 3.011 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -0.796 14.649 0.371 1.00 0.00 H new ATOM 0 HB3 PRO A 15 0.639 14.024 1.159 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -1.069 12.730 -0.877 1.00 0.00 H new ATOM 0 HG3 PRO A 15 0.567 12.324 -0.398 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -1.833 10.938 0.344 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -0.210 10.604 0.915 1.00 0.00 H new ATOM 255 N ALA A 16 -2.653 15.331 2.443 1.00 0.00 N ATOM 256 CA ALA A 16 -3.912 16.056 2.470 1.00 0.00 C ATOM 257 C ALA A 16 -4.759 15.642 1.265 1.00 0.00 C ATOM 258 O ALA A 16 -4.267 15.608 0.138 1.00 0.00 O ATOM 259 CB ALA A 16 -3.635 17.560 2.499 1.00 0.00 C ATOM 0 H ALA A 16 -1.838 15.882 2.714 1.00 0.00 H new ATOM 0 HA ALA A 16 -4.477 15.812 3.370 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -4.580 18.104 2.519 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -3.056 17.806 3.389 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -3.072 17.844 1.610 1.00 0.00 H new ATOM 265 N GLY A 17 -6.018 15.339 1.544 1.00 0.00 N ATOM 266 CA GLY A 17 -6.939 14.929 0.497 1.00 0.00 C ATOM 267 C GLY A 17 -7.432 13.499 0.729 1.00 0.00 C ATOM 268 O GLY A 17 -8.623 13.220 0.599 1.00 0.00 O ATOM 0 H GLY A 17 -6.422 15.369 2.480 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -7.789 15.610 0.468 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -6.445 14.994 -0.473 1.00 0.00 H new ATOM 272 N LYS A 18 -6.490 12.630 1.068 1.00 0.00 N ATOM 273 CA LYS A 18 -6.814 11.236 1.319 1.00 0.00 C ATOM 274 C LYS A 18 -6.650 10.940 2.811 1.00 0.00 C ATOM 275 O LYS A 18 -5.669 11.356 3.426 1.00 0.00 O ATOM 276 CB LYS A 18 -5.983 10.322 0.416 1.00 0.00 C ATOM 277 CG LYS A 18 -6.161 10.698 -1.057 1.00 0.00 C ATOM 278 CD LYS A 18 -5.121 9.995 -1.931 1.00 0.00 C ATOM 279 CE LYS A 18 -3.863 10.852 -2.084 1.00 0.00 C ATOM 280 NZ LYS A 18 -2.762 10.057 -2.673 1.00 0.00 N ATOM 0 H LYS A 18 -5.503 12.865 1.175 1.00 0.00 H new ATOM 0 HA LYS A 18 -7.855 11.035 1.066 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -4.930 10.395 0.689 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -6.281 9.285 0.569 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -7.163 10.425 -1.387 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -6.070 11.778 -1.174 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -4.859 9.034 -1.489 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -5.546 9.788 -2.913 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -4.077 11.713 -2.718 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -3.560 11.240 -1.112 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -1.916 10.654 -2.770 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -2.547 9.250 -2.054 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -3.048 9.708 -3.610 1.00 0.00 H new ATOM 294 N ASN A 19 -7.626 10.224 3.350 1.00 0.00 N ATOM 295 CA ASN A 19 -7.602 9.867 4.758 1.00 0.00 C ATOM 296 C ASN A 19 -8.159 8.453 4.931 1.00 0.00 C ATOM 297 O ASN A 19 -8.512 8.052 6.039 1.00 0.00 O ATOM 298 CB ASN A 19 -8.468 10.821 5.583 1.00 0.00 C ATOM 299 CG ASN A 19 -7.804 12.193 5.711 1.00 0.00 C ATOM 300 OD1 ASN A 19 -7.049 12.463 6.630 1.00 0.00 O ATOM 301 ND2 ASN A 19 -8.127 13.043 4.740 1.00 0.00 N ATOM 0 H ASN A 19 -8.438 9.882 2.837 1.00 0.00 H new ATOM 0 HA ASN A 19 -6.570 9.927 5.103 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -9.446 10.929 5.113 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -8.636 10.400 6.574 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -7.736 13.985 4.736 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -8.766 12.753 4.000 1.00 0.00 H new ATOM 308 N LEU A 20 -8.221 7.735 3.819 1.00 0.00 N ATOM 309 CA LEU A 20 -8.730 6.374 3.834 1.00 0.00 C ATOM 310 C LEU A 20 -7.704 5.444 3.182 1.00 0.00 C ATOM 311 O LEU A 20 -6.847 5.894 2.424 1.00 0.00 O ATOM 312 CB LEU A 20 -10.115 6.313 3.186 1.00 0.00 C ATOM 313 CG LEU A 20 -11.235 7.044 3.928 1.00 0.00 C ATOM 314 CD1 LEU A 20 -12.455 7.238 3.025 1.00 0.00 C ATOM 315 CD2 LEU A 20 -11.594 6.322 5.229 1.00 0.00 C ATOM 0 H LEU A 20 -7.927 8.070 2.902 1.00 0.00 H new ATOM 0 HA LEU A 20 -8.868 6.029 4.859 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -10.042 6.727 2.180 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -10.399 5.266 3.080 1.00 0.00 H new ATOM 0 HG LEU A 20 -10.874 8.036 4.200 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -13.237 7.760 3.577 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -12.172 7.827 2.152 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -12.827 6.266 2.702 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -12.393 6.863 5.737 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -11.928 5.309 5.003 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -10.717 6.279 5.875 1.00 0.00 H new ATOM 327 N CYS A 21 -7.826 4.164 3.503 1.00 0.00 N ATOM 328 CA CYS A 21 -6.921 3.167 2.958 1.00 0.00 C ATOM 329 C CYS A 21 -7.721 2.243 2.038 1.00 0.00 C ATOM 330 O CYS A 21 -8.732 1.676 2.448 1.00 0.00 O ATOM 331 CB CYS A 21 -6.204 2.390 4.064 1.00 0.00 C ATOM 332 SG CYS A 21 -5.198 3.417 5.196 1.00 0.00 S ATOM 0 H CYS A 21 -8.538 3.795 4.133 1.00 0.00 H new ATOM 0 HA CYS A 21 -6.137 3.660 2.383 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -6.948 1.850 4.650 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -5.558 1.643 3.603 1.00 0.00 H new ATOM 337 N TYR A 22 -7.238 2.121 0.810 1.00 0.00 N ATOM 338 CA TYR A 22 -7.895 1.276 -0.172 1.00 0.00 C ATOM 339 C TYR A 22 -7.103 -0.012 -0.406 1.00 0.00 C ATOM 340 O TYR A 22 -5.875 0.016 -0.480 1.00 0.00 O ATOM 341 CB TYR A 22 -7.926 2.084 -1.471 1.00 0.00 C ATOM 342 CG TYR A 22 -6.707 1.867 -2.369 1.00 0.00 C ATOM 343 CD1 TYR A 22 -6.520 0.652 -2.996 1.00 0.00 C ATOM 344 CD2 TYR A 22 -5.794 2.885 -2.551 1.00 0.00 C ATOM 345 CE1 TYR A 22 -5.372 0.447 -3.841 1.00 0.00 C ATOM 346 CE2 TYR A 22 -4.646 2.680 -3.396 1.00 0.00 C ATOM 347 CZ TYR A 22 -4.492 1.471 -3.999 1.00 0.00 C ATOM 348 OH TYR A 22 -3.407 1.278 -4.797 1.00 0.00 O ATOM 0 H TYR A 22 -6.399 2.594 0.473 1.00 0.00 H new ATOM 0 HA TYR A 22 -8.891 0.995 0.170 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -8.826 1.822 -2.028 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -8.000 3.144 -1.226 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -7.235 -0.145 -2.853 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -5.940 3.836 -2.060 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -5.214 -0.499 -4.338 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -3.924 3.469 -3.547 1.00 0.00 H new ATOM 0 HH TYR A 22 -2.866 2.095 -4.817 1.00 0.00 H new ATOM 358 N LYS A 23 -7.837 -1.109 -0.515 1.00 0.00 N ATOM 359 CA LYS A 23 -7.218 -2.404 -0.739 1.00 0.00 C ATOM 360 C LYS A 23 -8.064 -3.204 -1.733 1.00 0.00 C ATOM 361 O LYS A 23 -9.217 -3.528 -1.453 1.00 0.00 O ATOM 362 CB LYS A 23 -6.988 -3.125 0.591 1.00 0.00 C ATOM 363 CG LYS A 23 -8.077 -4.168 0.846 1.00 0.00 C ATOM 364 CD LYS A 23 -7.893 -4.830 2.213 1.00 0.00 C ATOM 365 CE LYS A 23 -8.940 -5.924 2.438 1.00 0.00 C ATOM 366 NZ LYS A 23 -8.742 -6.568 3.755 1.00 0.00 N ATOM 0 H LYS A 23 -8.855 -1.128 -0.452 1.00 0.00 H new ATOM 0 HA LYS A 23 -6.231 -2.282 -1.185 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -6.011 -3.609 0.582 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -6.977 -2.400 1.405 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -9.058 -3.695 0.796 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -8.049 -4.927 0.064 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -6.893 -5.259 2.282 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -7.972 -4.079 2.999 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -9.940 -5.495 2.383 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -8.870 -6.671 1.647 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -9.460 -7.307 3.891 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -7.794 -6.995 3.794 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -8.832 -5.855 4.507 1.00 0.00 H new ATOM 380 N MET A 24 -7.457 -3.499 -2.873 1.00 0.00 N ATOM 381 CA MET A 24 -8.140 -4.254 -3.910 1.00 0.00 C ATOM 382 C MET A 24 -7.576 -5.673 -4.016 1.00 0.00 C ATOM 383 O MET A 24 -6.361 -5.864 -4.004 1.00 0.00 O ATOM 384 CB MET A 24 -7.978 -3.539 -5.253 1.00 0.00 C ATOM 385 CG MET A 24 -8.758 -4.260 -6.355 1.00 0.00 C ATOM 386 SD MET A 24 -7.966 -3.998 -7.933 1.00 0.00 S ATOM 387 CE MET A 24 -6.687 -5.240 -7.847 1.00 0.00 C ATOM 0 H MET A 24 -6.500 -3.229 -3.101 1.00 0.00 H new ATOM 0 HA MET A 24 -9.196 -4.321 -3.649 1.00 0.00 H new ATOM 0 HB2 MET A 24 -8.330 -2.511 -5.167 1.00 0.00 H new ATOM 0 HB3 MET A 24 -6.922 -3.493 -5.520 1.00 0.00 H new ATOM 0 HG2 MET A 24 -8.810 -5.327 -6.137 1.00 0.00 H new ATOM 0 HG3 MET A 24 -9.783 -3.891 -6.387 1.00 0.00 H new ATOM 0 HE1 MET A 24 -6.232 -5.362 -8.830 1.00 0.00 H new ATOM 0 HE2 MET A 24 -5.926 -4.930 -7.131 1.00 0.00 H new ATOM 0 HE3 MET A 24 -7.121 -6.188 -7.527 1.00 0.00 H new ATOM 397 N PHE A 25 -8.486 -6.631 -4.117 1.00 0.00 N ATOM 398 CA PHE A 25 -8.094 -8.026 -4.225 1.00 0.00 C ATOM 399 C PHE A 25 -9.052 -8.795 -5.137 1.00 0.00 C ATOM 400 O PHE A 25 -10.073 -8.258 -5.566 1.00 0.00 O ATOM 401 CB PHE A 25 -8.163 -8.620 -2.817 1.00 0.00 C ATOM 402 CG PHE A 25 -9.531 -8.477 -2.147 1.00 0.00 C ATOM 403 CD1 PHE A 25 -9.851 -7.327 -1.494 1.00 0.00 C ATOM 404 CD2 PHE A 25 -10.427 -9.498 -2.204 1.00 0.00 C ATOM 405 CE1 PHE A 25 -11.121 -7.194 -0.872 1.00 0.00 C ATOM 406 CE2 PHE A 25 -11.696 -9.365 -1.583 1.00 0.00 C ATOM 407 CZ PHE A 25 -12.017 -8.216 -0.930 1.00 0.00 C ATOM 0 H PHE A 25 -9.493 -6.469 -4.126 1.00 0.00 H new ATOM 0 HA PHE A 25 -7.093 -8.100 -4.649 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -7.903 -9.677 -2.867 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -7.412 -8.136 -2.193 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -9.140 -6.516 -1.449 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -10.173 -10.411 -2.722 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -11.375 -6.282 -0.353 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -12.407 -10.177 -1.629 1.00 0.00 H new ATOM 0 HZ PHE A 25 -12.983 -8.115 -0.458 1.00 0.00 H new ATOM 417 N MET A 26 -8.690 -10.040 -5.408 1.00 0.00 N ATOM 418 CA MET A 26 -9.504 -10.888 -6.261 1.00 0.00 C ATOM 419 C MET A 26 -10.534 -11.665 -5.439 1.00 0.00 C ATOM 420 O MET A 26 -10.192 -12.282 -4.432 1.00 0.00 O ATOM 421 CB MET A 26 -8.604 -11.871 -7.013 1.00 0.00 C ATOM 422 CG MET A 26 -8.145 -11.283 -8.349 1.00 0.00 C ATOM 423 SD MET A 26 -6.485 -10.645 -8.197 1.00 0.00 S ATOM 424 CE MET A 26 -5.554 -12.157 -8.380 1.00 0.00 C ATOM 0 H MET A 26 -7.843 -10.482 -5.051 1.00 0.00 H new ATOM 0 HA MET A 26 -10.036 -10.254 -6.970 1.00 0.00 H new ATOM 0 HB2 MET A 26 -7.735 -12.115 -6.401 1.00 0.00 H new ATOM 0 HB3 MET A 26 -9.143 -12.802 -7.187 1.00 0.00 H new ATOM 0 HG2 MET A 26 -8.180 -12.049 -9.124 1.00 0.00 H new ATOM 0 HG3 MET A 26 -8.823 -10.487 -8.657 1.00 0.00 H new ATOM 0 HE1 MET A 26 -4.488 -11.939 -8.310 1.00 0.00 H new ATOM 0 HE2 MET A 26 -5.834 -12.855 -7.591 1.00 0.00 H new ATOM 0 HE3 MET A 26 -5.770 -12.602 -9.351 1.00 0.00 H new ATOM 434 N VAL A 27 -11.775 -11.610 -5.900 1.00 0.00 N ATOM 435 CA VAL A 27 -12.858 -12.301 -5.220 1.00 0.00 C ATOM 436 C VAL A 27 -12.646 -13.811 -5.337 1.00 0.00 C ATOM 437 O VAL A 27 -13.384 -14.492 -6.047 1.00 0.00 O ATOM 438 CB VAL A 27 -14.205 -11.841 -5.781 1.00 0.00 C ATOM 439 CG1 VAL A 27 -14.372 -12.279 -7.237 1.00 0.00 C ATOM 440 CG2 VAL A 27 -15.361 -12.353 -4.919 1.00 0.00 C ATOM 0 H VAL A 27 -12.055 -11.098 -6.736 1.00 0.00 H new ATOM 0 HA VAL A 27 -12.862 -12.055 -4.158 1.00 0.00 H new ATOM 0 HB VAL A 27 -14.224 -10.751 -5.755 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -15.338 -11.939 -7.611 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -13.576 -11.844 -7.841 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -14.322 -13.366 -7.298 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -16.307 -12.012 -5.339 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -15.345 -13.443 -4.898 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -15.256 -11.969 -3.904 1.00 0.00 H new ATOM 450 N ALA A 28 -11.634 -14.291 -4.629 1.00 0.00 N ATOM 451 CA ALA A 28 -11.316 -15.709 -4.644 1.00 0.00 C ATOM 452 C ALA A 28 -10.351 -16.023 -3.499 1.00 0.00 C ATOM 453 O ALA A 28 -10.502 -17.034 -2.814 1.00 0.00 O ATOM 454 CB ALA A 28 -10.742 -16.089 -6.010 1.00 0.00 C ATOM 0 H ALA A 28 -11.024 -13.723 -4.041 1.00 0.00 H new ATOM 0 HA ALA A 28 -12.215 -16.305 -4.491 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -10.503 -17.153 -6.021 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -11.477 -15.874 -6.786 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -9.836 -15.512 -6.197 1.00 0.00 H new ATOM 460 N ALA A 29 -9.380 -15.137 -3.325 1.00 0.00 N ATOM 461 CA ALA A 29 -8.391 -15.307 -2.275 1.00 0.00 C ATOM 462 C ALA A 29 -8.455 -14.112 -1.322 1.00 0.00 C ATOM 463 O ALA A 29 -7.642 -13.194 -1.416 1.00 0.00 O ATOM 464 CB ALA A 29 -7.006 -15.480 -2.901 1.00 0.00 C ATOM 0 H ALA A 29 -9.258 -14.299 -3.894 1.00 0.00 H new ATOM 0 HA ALA A 29 -8.600 -16.205 -1.693 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -6.264 -15.608 -2.113 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -7.005 -16.359 -3.546 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -6.761 -14.597 -3.491 1.00 0.00 H new ATOM 470 N PRO A 30 -9.456 -14.164 -0.402 1.00 0.00 N ATOM 471 CA PRO A 30 -9.637 -13.097 0.568 1.00 0.00 C ATOM 472 C PRO A 30 -8.575 -13.169 1.667 1.00 0.00 C ATOM 473 O PRO A 30 -8.904 -13.291 2.846 1.00 0.00 O ATOM 474 CB PRO A 30 -11.050 -13.280 1.095 1.00 0.00 C ATOM 475 CG PRO A 30 -11.443 -14.707 0.749 1.00 0.00 C ATOM 476 CD PRO A 30 -10.437 -15.235 -0.260 1.00 0.00 C ATOM 0 HA PRO A 30 -9.515 -12.106 0.131 1.00 0.00 H new ATOM 0 HB2 PRO A 30 -11.090 -13.114 2.172 1.00 0.00 H new ATOM 0 HB3 PRO A 30 -11.733 -12.565 0.637 1.00 0.00 H new ATOM 0 HG2 PRO A 30 -11.449 -15.329 1.644 1.00 0.00 H new ATOM 0 HG3 PRO A 30 -12.451 -14.736 0.334 1.00 0.00 H new ATOM 0 HD2 PRO A 30 -9.970 -16.155 0.091 1.00 0.00 H new ATOM 0 HD3 PRO A 30 -10.915 -15.463 -1.213 1.00 0.00 H new ATOM 484 N HIS A 31 -7.322 -13.090 1.242 1.00 0.00 N ATOM 485 CA HIS A 31 -6.210 -13.145 2.176 1.00 0.00 C ATOM 486 C HIS A 31 -5.000 -12.427 1.575 1.00 0.00 C ATOM 487 O HIS A 31 -4.345 -11.635 2.250 1.00 0.00 O ATOM 488 CB HIS A 31 -5.906 -14.590 2.573 1.00 0.00 C ATOM 489 CG HIS A 31 -4.690 -14.741 3.457 1.00 0.00 C ATOM 490 ND1 HIS A 31 -4.573 -14.112 4.684 1.00 0.00 N ATOM 491 CD2 HIS A 31 -3.542 -15.455 3.279 1.00 0.00 C ATOM 492 CE1 HIS A 31 -3.403 -14.440 5.212 1.00 0.00 C ATOM 493 NE2 HIS A 31 -2.765 -15.272 4.339 1.00 0.00 N ATOM 0 H HIS A 31 -7.053 -12.988 0.264 1.00 0.00 H new ATOM 0 HA HIS A 31 -6.476 -12.626 3.096 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -6.772 -15.004 3.090 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -5.761 -15.182 1.669 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -3.305 -16.066 2.421 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -3.021 -14.107 6.166 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -1.843 -15.685 4.478 1.00 0.00 H new ATOM 501 N VAL A 32 -4.740 -12.731 0.312 1.00 0.00 N ATOM 502 CA VAL A 32 -3.620 -12.125 -0.388 1.00 0.00 C ATOM 503 C VAL A 32 -4.133 -10.990 -1.276 1.00 0.00 C ATOM 504 O VAL A 32 -4.832 -11.233 -2.258 1.00 0.00 O ATOM 505 CB VAL A 32 -2.850 -13.193 -1.167 1.00 0.00 C ATOM 506 CG1 VAL A 32 -1.652 -12.582 -1.898 1.00 0.00 C ATOM 507 CG2 VAL A 32 -2.408 -14.332 -0.247 1.00 0.00 C ATOM 0 H VAL A 32 -5.286 -13.389 -0.245 1.00 0.00 H new ATOM 0 HA VAL A 32 -2.917 -11.689 0.322 1.00 0.00 H new ATOM 0 HB VAL A 32 -3.523 -13.610 -1.916 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -1.122 -13.363 -2.444 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -2.001 -11.823 -2.598 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -0.978 -12.125 -1.173 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -1.863 -15.077 -0.827 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -1.761 -13.937 0.536 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -3.285 -14.795 0.206 1.00 0.00 H new ATOM 517 N PRO A 33 -3.755 -9.742 -0.890 1.00 0.00 N ATOM 518 CA PRO A 33 -4.169 -8.568 -1.640 1.00 0.00 C ATOM 519 C PRO A 33 -3.376 -8.442 -2.942 1.00 0.00 C ATOM 520 O PRO A 33 -2.522 -9.277 -3.237 1.00 0.00 O ATOM 521 CB PRO A 33 -3.949 -7.399 -0.695 1.00 0.00 C ATOM 522 CG PRO A 33 -2.990 -7.901 0.373 1.00 0.00 C ATOM 523 CD PRO A 33 -2.927 -9.416 0.268 1.00 0.00 C ATOM 0 HA PRO A 33 -5.211 -8.616 -1.955 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -3.531 -6.543 -1.224 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -4.890 -7.072 -0.253 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -2.000 -7.467 0.232 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -3.331 -7.601 1.364 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -1.902 -9.761 0.132 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -3.306 -9.892 1.172 1.00 0.00 H new ATOM 531 N VAL A 34 -3.687 -7.392 -3.688 1.00 0.00 N ATOM 532 CA VAL A 34 -3.014 -7.146 -4.952 1.00 0.00 C ATOM 533 C VAL A 34 -2.475 -5.714 -4.967 1.00 0.00 C ATOM 534 O VAL A 34 -1.281 -5.498 -5.168 1.00 0.00 O ATOM 535 CB VAL A 34 -3.963 -7.440 -6.116 1.00 0.00 C ATOM 536 CG1 VAL A 34 -3.228 -7.363 -7.455 1.00 0.00 C ATOM 537 CG2 VAL A 34 -4.641 -8.800 -5.940 1.00 0.00 C ATOM 0 H VAL A 34 -4.396 -6.702 -3.441 1.00 0.00 H new ATOM 0 HA VAL A 34 -2.162 -7.816 -5.068 1.00 0.00 H new ATOM 0 HB VAL A 34 -4.740 -6.676 -6.116 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -3.925 -7.576 -8.265 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -2.814 -6.363 -7.586 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -2.420 -8.095 -7.469 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -5.310 -8.985 -6.781 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -3.883 -9.582 -5.901 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -5.214 -8.804 -5.013 1.00 0.00 H new ATOM 547 N LYS A 35 -3.382 -4.772 -4.753 1.00 0.00 N ATOM 548 CA LYS A 35 -3.013 -3.367 -4.740 1.00 0.00 C ATOM 549 C LYS A 35 -3.396 -2.755 -3.390 1.00 0.00 C ATOM 550 O LYS A 35 -4.399 -3.142 -2.792 1.00 0.00 O ATOM 551 CB LYS A 35 -3.624 -2.641 -5.940 1.00 0.00 C ATOM 552 CG LYS A 35 -3.228 -3.320 -7.252 1.00 0.00 C ATOM 553 CD LYS A 35 -3.718 -2.514 -8.457 1.00 0.00 C ATOM 554 CE LYS A 35 -3.368 -3.221 -9.768 1.00 0.00 C ATOM 555 NZ LYS A 35 -3.871 -2.446 -10.924 1.00 0.00 N ATOM 0 H LYS A 35 -4.372 -4.955 -4.587 1.00 0.00 H new ATOM 0 HA LYS A 35 -1.934 -3.256 -4.846 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -4.710 -2.627 -5.847 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -3.292 -1.603 -5.949 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -2.144 -3.426 -7.298 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -3.649 -4.325 -7.287 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -4.797 -2.375 -8.392 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -3.267 -1.522 -8.443 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -2.288 -3.342 -9.846 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -3.802 -4.221 -9.776 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -3.625 -2.939 -11.806 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -4.905 -2.352 -10.856 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -3.437 -1.501 -10.924 1.00 0.00 H new ATOM 569 N ARG A 36 -2.578 -1.811 -2.951 1.00 0.00 N ATOM 570 CA ARG A 36 -2.819 -1.142 -1.683 1.00 0.00 C ATOM 571 C ARG A 36 -2.201 0.257 -1.695 1.00 0.00 C ATOM 572 O ARG A 36 -1.031 0.420 -2.038 1.00 0.00 O ATOM 573 CB ARG A 36 -2.231 -1.942 -0.519 1.00 0.00 C ATOM 574 CG ARG A 36 -2.823 -3.352 -0.467 1.00 0.00 C ATOM 575 CD ARG A 36 -2.094 -4.215 0.564 1.00 0.00 C ATOM 576 NE ARG A 36 -3.068 -5.047 1.307 1.00 0.00 N ATOM 577 CZ ARG A 36 -2.824 -5.602 2.502 1.00 0.00 C ATOM 578 NH1 ARG A 36 -1.638 -5.417 3.097 1.00 0.00 N ATOM 579 NH2 ARG A 36 -3.767 -6.341 3.102 1.00 0.00 N ATOM 0 H ARG A 36 -1.747 -1.493 -3.450 1.00 0.00 H new ATOM 0 HA ARG A 36 -3.898 -1.065 -1.548 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -1.148 -2.002 -0.625 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -2.431 -1.425 0.420 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -3.882 -3.296 -0.216 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -2.752 -3.816 -1.451 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -1.364 -4.853 0.066 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -1.542 -3.580 1.257 1.00 0.00 H new ATOM 0 HE ARG A 36 -3.982 -5.208 0.883 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -0.921 -4.854 2.640 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -1.452 -5.839 4.007 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -4.670 -6.481 2.649 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -3.582 -6.764 4.012 1.00 0.00 H new ATOM 593 N GLY A 37 -3.015 1.232 -1.318 1.00 0.00 N ATOM 594 CA GLY A 37 -2.563 2.612 -1.281 1.00 0.00 C ATOM 595 C GLY A 37 -3.579 3.503 -0.564 1.00 0.00 C ATOM 596 O GLY A 37 -4.535 3.007 0.030 1.00 0.00 O ATOM 0 H GLY A 37 -3.985 1.093 -1.035 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -1.601 2.670 -0.772 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -2.409 2.975 -2.297 1.00 0.00 H new ATOM 600 N CYS A 38 -3.338 4.804 -0.643 1.00 0.00 N ATOM 601 CA CYS A 38 -4.221 5.768 -0.010 1.00 0.00 C ATOM 602 C CYS A 38 -5.307 6.159 -1.015 1.00 0.00 C ATOM 603 O CYS A 38 -5.172 5.902 -2.210 1.00 0.00 O ATOM 604 CB CYS A 38 -3.452 6.988 0.502 1.00 0.00 C ATOM 605 SG CYS A 38 -2.280 6.640 1.865 1.00 0.00 S ATOM 0 H CYS A 38 -2.544 5.212 -1.136 1.00 0.00 H new ATOM 0 HA CYS A 38 -4.685 5.318 0.867 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -2.901 7.428 -0.329 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -4.169 7.736 0.840 1.00 0.00 H new ATOM 610 N ILE A 39 -6.358 6.774 -0.493 1.00 0.00 N ATOM 611 CA ILE A 39 -7.466 7.202 -1.329 1.00 0.00 C ATOM 612 C ILE A 39 -8.329 8.199 -0.554 1.00 0.00 C ATOM 613 O ILE A 39 -8.263 8.260 0.673 1.00 0.00 O ATOM 614 CB ILE A 39 -8.242 5.992 -1.852 1.00 0.00 C ATOM 615 CG1 ILE A 39 -8.920 6.309 -3.187 1.00 0.00 C ATOM 616 CG2 ILE A 39 -9.241 5.489 -0.808 1.00 0.00 C ATOM 617 CD1 ILE A 39 -9.138 5.037 -4.007 1.00 0.00 C ATOM 0 H ILE A 39 -6.465 6.986 0.499 1.00 0.00 H new ATOM 0 HA ILE A 39 -7.097 7.721 -2.214 1.00 0.00 H new ATOM 0 HB ILE A 39 -7.532 5.185 -2.035 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -9.877 6.797 -3.006 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -8.307 7.010 -3.753 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -9.780 4.628 -1.205 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -8.707 5.197 0.096 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -9.950 6.282 -0.570 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -9.621 5.291 -4.951 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -8.177 4.564 -4.207 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -9.772 4.348 -3.448 1.00 0.00 H new ATOM 629 N ASP A 40 -9.120 8.955 -1.301 1.00 0.00 N ATOM 630 CA ASP A 40 -9.996 9.945 -0.698 1.00 0.00 C ATOM 631 C ASP A 40 -11.445 9.464 -0.795 1.00 0.00 C ATOM 632 O ASP A 40 -12.159 9.426 0.206 1.00 0.00 O ATOM 633 CB ASP A 40 -9.894 11.287 -1.427 1.00 0.00 C ATOM 634 CG ASP A 40 -9.990 11.204 -2.951 1.00 0.00 C ATOM 635 OD1 ASP A 40 -9.582 10.152 -3.489 1.00 0.00 O ATOM 636 OD2 ASP A 40 -10.469 12.194 -3.545 1.00 0.00 O ATOM 0 H ASP A 40 -9.173 8.902 -2.318 1.00 0.00 H new ATOM 0 HA ASP A 40 -9.694 10.075 0.341 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -10.686 11.942 -1.063 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -8.946 11.756 -1.163 1.00 0.00 H new ATOM 641 N VAL A 41 -11.838 9.109 -2.010 1.00 0.00 N ATOM 642 CA VAL A 41 -13.189 8.632 -2.250 1.00 0.00 C ATOM 643 C VAL A 41 -13.154 7.126 -2.518 1.00 0.00 C ATOM 644 O VAL A 41 -12.439 6.667 -3.407 1.00 0.00 O ATOM 645 CB VAL A 41 -13.830 9.427 -3.390 1.00 0.00 C ATOM 646 CG1 VAL A 41 -13.751 10.931 -3.121 1.00 0.00 C ATOM 647 CG2 VAL A 41 -13.186 9.075 -4.732 1.00 0.00 C ATOM 0 H VAL A 41 -11.244 9.142 -2.839 1.00 0.00 H new ATOM 0 HA VAL A 41 -13.812 8.791 -1.370 1.00 0.00 H new ATOM 0 HB VAL A 41 -14.883 9.151 -3.441 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -14.213 11.473 -3.946 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -14.276 11.163 -2.195 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -12.707 11.230 -3.031 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -13.659 9.653 -5.526 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -12.122 9.309 -4.698 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -13.317 8.011 -4.931 1.00 0.00 H new ATOM 657 N CYS A 42 -13.935 6.399 -1.732 1.00 0.00 N ATOM 658 CA CYS A 42 -14.002 4.955 -1.873 1.00 0.00 C ATOM 659 C CYS A 42 -14.926 4.629 -3.048 1.00 0.00 C ATOM 660 O CYS A 42 -16.108 4.966 -3.024 1.00 0.00 O ATOM 661 CB CYS A 42 -14.464 4.281 -0.579 1.00 0.00 C ATOM 662 SG CYS A 42 -14.330 2.456 -0.574 1.00 0.00 S ATOM 0 H CYS A 42 -14.527 6.784 -0.995 1.00 0.00 H new ATOM 0 HA CYS A 42 -13.006 4.560 -2.075 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -13.877 4.677 0.250 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -15.502 4.556 -0.394 1.00 0.00 H new ATOM 667 N PRO A 43 -14.336 3.960 -4.075 1.00 0.00 N ATOM 668 CA PRO A 43 -15.093 3.585 -5.257 1.00 0.00 C ATOM 669 C PRO A 43 -16.012 2.397 -4.965 1.00 0.00 C ATOM 670 O PRO A 43 -16.037 1.887 -3.847 1.00 0.00 O ATOM 671 CB PRO A 43 -14.045 3.280 -6.315 1.00 0.00 C ATOM 672 CG PRO A 43 -12.747 3.044 -5.560 1.00 0.00 C ATOM 673 CD PRO A 43 -12.937 3.544 -4.137 1.00 0.00 C ATOM 0 HA PRO A 43 -15.763 4.375 -5.596 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -14.323 2.402 -6.898 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -13.944 4.109 -7.015 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -12.492 1.984 -5.561 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -11.924 3.570 -6.043 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -12.724 2.760 -3.410 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -12.267 4.374 -3.916 1.00 0.00 H new ATOM 681 N LYS A 44 -16.745 1.992 -5.992 1.00 0.00 N ATOM 682 CA LYS A 44 -17.664 0.874 -5.860 1.00 0.00 C ATOM 683 C LYS A 44 -16.926 -0.427 -6.184 1.00 0.00 C ATOM 684 O LYS A 44 -15.903 -0.412 -6.867 1.00 0.00 O ATOM 685 CB LYS A 44 -18.912 1.102 -6.714 1.00 0.00 C ATOM 686 CG LYS A 44 -20.035 0.143 -6.312 1.00 0.00 C ATOM 687 CD LYS A 44 -21.379 0.604 -6.879 1.00 0.00 C ATOM 688 CE LYS A 44 -21.416 0.441 -8.400 1.00 0.00 C ATOM 689 NZ LYS A 44 -22.773 0.726 -8.918 1.00 0.00 N ATOM 0 H LYS A 44 -16.721 2.418 -6.919 1.00 0.00 H new ATOM 0 HA LYS A 44 -18.020 0.793 -4.833 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -19.251 2.132 -6.601 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -18.667 0.960 -7.767 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -19.808 -0.860 -6.674 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -20.096 0.084 -5.225 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -22.186 0.026 -6.428 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -21.550 1.648 -6.617 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -20.695 1.115 -8.862 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -21.122 -0.573 -8.670 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -22.781 0.611 -9.952 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -23.453 0.066 -8.491 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -23.039 1.702 -8.676 1.00 0.00 H new ATOM 703 N SER A 45 -17.475 -1.523 -5.679 1.00 0.00 N ATOM 704 CA SER A 45 -16.882 -2.830 -5.907 1.00 0.00 C ATOM 705 C SER A 45 -17.576 -3.521 -7.082 1.00 0.00 C ATOM 706 O SER A 45 -18.697 -3.166 -7.442 1.00 0.00 O ATOM 707 CB SER A 45 -16.970 -3.700 -4.652 1.00 0.00 C ATOM 708 OG SER A 45 -15.913 -3.424 -3.736 1.00 0.00 O ATOM 0 H SER A 45 -18.324 -1.532 -5.113 1.00 0.00 H new ATOM 0 HA SER A 45 -15.828 -2.691 -6.147 1.00 0.00 H new ATOM 0 HB2 SER A 45 -17.928 -3.532 -4.161 1.00 0.00 H new ATOM 0 HB3 SER A 45 -16.938 -4.752 -4.937 1.00 0.00 H new ATOM 0 HG SER A 45 -16.005 -3.998 -2.947 1.00 0.00 H new ATOM 714 N SER A 46 -16.880 -4.497 -7.647 1.00 0.00 N ATOM 715 CA SER A 46 -17.415 -5.242 -8.774 1.00 0.00 C ATOM 716 C SER A 46 -17.524 -6.726 -8.417 1.00 0.00 C ATOM 717 O SER A 46 -17.250 -7.116 -7.283 1.00 0.00 O ATOM 718 CB SER A 46 -16.545 -5.058 -10.019 1.00 0.00 C ATOM 719 OG SER A 46 -15.399 -5.905 -9.999 1.00 0.00 O ATOM 0 H SER A 46 -15.950 -4.789 -7.345 1.00 0.00 H new ATOM 0 HA SER A 46 -18.409 -4.855 -8.998 1.00 0.00 H new ATOM 0 HB2 SER A 46 -17.137 -5.270 -10.909 1.00 0.00 H new ATOM 0 HB3 SER A 46 -16.226 -4.018 -10.088 1.00 0.00 H new ATOM 0 HG SER A 46 -15.061 -5.976 -9.082 1.00 0.00 H new ATOM 725 N LEU A 47 -17.924 -7.512 -9.405 1.00 0.00 N ATOM 726 CA LEU A 47 -18.072 -8.944 -9.209 1.00 0.00 C ATOM 727 C LEU A 47 -16.719 -9.626 -9.422 1.00 0.00 C ATOM 728 O LEU A 47 -16.570 -10.817 -9.151 1.00 0.00 O ATOM 729 CB LEU A 47 -19.186 -9.495 -10.102 1.00 0.00 C ATOM 730 CG LEU A 47 -20.555 -8.829 -9.953 1.00 0.00 C ATOM 731 CD1 LEU A 47 -21.542 -9.366 -10.992 1.00 0.00 C ATOM 732 CD2 LEU A 47 -21.087 -8.980 -8.527 1.00 0.00 C ATOM 0 H LEU A 47 -18.150 -7.184 -10.344 1.00 0.00 H new ATOM 0 HA LEU A 47 -18.380 -9.159 -8.186 1.00 0.00 H new ATOM 0 HB2 LEU A 47 -18.870 -9.403 -11.141 1.00 0.00 H new ATOM 0 HB3 LEU A 47 -19.297 -10.559 -9.895 1.00 0.00 H new ATOM 0 HG LEU A 47 -20.437 -7.762 -10.141 1.00 0.00 H new ATOM 0 HD11 LEU A 47 -22.507 -8.876 -10.864 1.00 0.00 H new ATOM 0 HD12 LEU A 47 -21.162 -9.163 -11.993 1.00 0.00 H new ATOM 0 HD13 LEU A 47 -21.660 -10.441 -10.860 1.00 0.00 H new ATOM 0 HD21 LEU A 47 -22.061 -8.498 -8.449 1.00 0.00 H new ATOM 0 HD22 LEU A 47 -21.186 -10.038 -8.286 1.00 0.00 H new ATOM 0 HD23 LEU A 47 -20.393 -8.512 -7.828 1.00 0.00 H new ATOM 744 N LEU A 48 -15.767 -8.843 -9.907 1.00 0.00 N ATOM 745 CA LEU A 48 -14.432 -9.356 -10.160 1.00 0.00 C ATOM 746 C LEU A 48 -13.495 -8.904 -9.038 1.00 0.00 C ATOM 747 O LEU A 48 -13.092 -9.708 -8.198 1.00 0.00 O ATOM 748 CB LEU A 48 -13.958 -8.952 -11.557 1.00 0.00 C ATOM 749 CG LEU A 48 -12.990 -9.918 -12.243 1.00 0.00 C ATOM 750 CD1 LEU A 48 -12.645 -9.439 -13.655 1.00 0.00 C ATOM 751 CD2 LEU A 48 -11.739 -10.139 -11.391 1.00 0.00 C ATOM 0 H LEU A 48 -15.894 -7.856 -10.132 1.00 0.00 H new ATOM 0 HA LEU A 48 -14.436 -10.446 -10.153 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -14.833 -8.832 -12.195 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -13.478 -7.976 -11.488 1.00 0.00 H new ATOM 0 HG LEU A 48 -13.486 -10.884 -12.343 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -11.956 -10.144 -14.120 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -13.556 -9.376 -14.250 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -12.178 -8.456 -13.602 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -11.068 -10.830 -11.902 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -11.231 -9.187 -11.237 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -12.025 -10.558 -10.426 1.00 0.00 H new ATOM 763 N VAL A 49 -13.175 -7.618 -9.059 1.00 0.00 N ATOM 764 CA VAL A 49 -12.294 -7.049 -8.054 1.00 0.00 C ATOM 765 C VAL A 49 -13.132 -6.505 -6.896 1.00 0.00 C ATOM 766 O VAL A 49 -14.297 -6.155 -7.079 1.00 0.00 O ATOM 767 CB VAL A 49 -11.391 -5.989 -8.689 1.00 0.00 C ATOM 768 CG1 VAL A 49 -10.656 -6.553 -9.906 1.00 0.00 C ATOM 769 CG2 VAL A 49 -12.192 -4.740 -9.063 1.00 0.00 C ATOM 0 H VAL A 49 -13.511 -6.954 -9.757 1.00 0.00 H new ATOM 0 HA VAL A 49 -11.635 -7.815 -7.646 1.00 0.00 H new ATOM 0 HB VAL A 49 -10.643 -5.699 -7.951 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -10.021 -5.780 -10.338 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -10.040 -7.398 -9.599 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -11.382 -6.884 -10.649 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -11.527 -4.002 -9.512 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -12.972 -5.008 -9.776 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -12.649 -4.319 -8.167 1.00 0.00 H new ATOM 779 N LYS A 50 -12.507 -6.451 -5.729 1.00 0.00 N ATOM 780 CA LYS A 50 -13.180 -5.956 -4.541 1.00 0.00 C ATOM 781 C LYS A 50 -12.324 -4.867 -3.891 1.00 0.00 C ATOM 782 O LYS A 50 -11.246 -5.150 -3.369 1.00 0.00 O ATOM 783 CB LYS A 50 -13.526 -7.111 -3.599 1.00 0.00 C ATOM 784 CG LYS A 50 -14.845 -7.772 -4.003 1.00 0.00 C ATOM 785 CD LYS A 50 -15.286 -8.800 -2.959 1.00 0.00 C ATOM 786 CE LYS A 50 -16.707 -9.291 -3.239 1.00 0.00 C ATOM 787 NZ LYS A 50 -17.144 -10.239 -2.190 1.00 0.00 N ATOM 0 H LYS A 50 -11.541 -6.742 -5.581 1.00 0.00 H new ATOM 0 HA LYS A 50 -14.132 -5.497 -4.807 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -12.725 -7.850 -3.615 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -13.599 -6.741 -2.576 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -15.617 -7.011 -4.118 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -14.730 -8.258 -4.972 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -14.598 -9.645 -2.963 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -15.240 -8.356 -1.965 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -17.390 -8.443 -3.278 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -16.745 -9.776 -4.214 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -18.111 -10.563 -2.395 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -16.502 -11.057 -2.172 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -17.127 -9.765 -1.265 1.00 0.00 H new ATOM 801 N TYR A 51 -12.835 -3.646 -3.943 1.00 0.00 N ATOM 802 CA TYR A 51 -12.131 -2.514 -3.366 1.00 0.00 C ATOM 803 C TYR A 51 -12.725 -2.133 -2.009 1.00 0.00 C ATOM 804 O TYR A 51 -13.596 -1.268 -1.930 1.00 0.00 O ATOM 805 CB TYR A 51 -12.329 -1.352 -4.341 1.00 0.00 C ATOM 806 CG TYR A 51 -11.247 -1.252 -5.418 1.00 0.00 C ATOM 807 CD1 TYR A 51 -10.077 -0.567 -5.160 1.00 0.00 C ATOM 808 CD2 TYR A 51 -11.441 -1.847 -6.649 1.00 0.00 C ATOM 809 CE1 TYR A 51 -9.059 -0.473 -6.174 1.00 0.00 C ATOM 810 CE2 TYR A 51 -10.423 -1.753 -7.663 1.00 0.00 C ATOM 811 CZ TYR A 51 -9.282 -1.070 -7.375 1.00 0.00 C ATOM 812 OH TYR A 51 -8.321 -0.981 -8.333 1.00 0.00 O ATOM 0 H TYR A 51 -13.729 -3.416 -4.376 1.00 0.00 H new ATOM 0 HA TYR A 51 -11.079 -2.755 -3.211 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -13.300 -1.459 -4.825 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -12.354 -0.419 -3.778 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -9.925 -0.101 -4.197 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -12.357 -2.383 -6.851 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -8.139 0.060 -5.985 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -10.562 -2.214 -8.630 1.00 0.00 H new ATOM 0 HH TYR A 51 -7.944 -1.870 -8.502 1.00 0.00 H new ATOM 822 N VAL A 52 -12.230 -2.796 -0.974 1.00 0.00 N ATOM 823 CA VAL A 52 -12.701 -2.538 0.376 1.00 0.00 C ATOM 824 C VAL A 52 -11.824 -1.462 1.020 1.00 0.00 C ATOM 825 O VAL A 52 -10.601 -1.586 1.044 1.00 0.00 O ATOM 826 CB VAL A 52 -12.735 -3.840 1.177 1.00 0.00 C ATOM 827 CG1 VAL A 52 -13.061 -3.572 2.647 1.00 0.00 C ATOM 828 CG2 VAL A 52 -13.726 -4.833 0.568 1.00 0.00 C ATOM 0 H VAL A 52 -11.507 -3.512 -1.043 1.00 0.00 H new ATOM 0 HA VAL A 52 -13.722 -2.158 0.358 1.00 0.00 H new ATOM 0 HB VAL A 52 -11.742 -4.287 1.131 1.00 0.00 H new ATOM 0 HG11 VAL A 52 -13.079 -4.515 3.194 1.00 0.00 H new ATOM 0 HG12 VAL A 52 -12.301 -2.919 3.075 1.00 0.00 H new ATOM 0 HG13 VAL A 52 -14.036 -3.091 2.722 1.00 0.00 H new ATOM 0 HG21 VAL A 52 -13.730 -5.750 1.157 1.00 0.00 H new ATOM 0 HG22 VAL A 52 -14.725 -4.397 0.568 1.00 0.00 H new ATOM 0 HG23 VAL A 52 -13.430 -5.061 -0.456 1.00 0.00 H new ATOM 838 N CYS A 53 -12.484 -0.431 1.526 1.00 0.00 N ATOM 839 CA CYS A 53 -11.780 0.666 2.169 1.00 0.00 C ATOM 840 C CYS A 53 -12.077 0.614 3.669 1.00 0.00 C ATOM 841 O CYS A 53 -13.195 0.296 4.073 1.00 0.00 O ATOM 842 CB CYS A 53 -12.159 2.017 1.558 1.00 0.00 C ATOM 843 SG CYS A 53 -12.396 1.999 -0.257 1.00 0.00 S ATOM 0 H CYS A 53 -13.499 -0.332 1.504 1.00 0.00 H new ATOM 0 HA CYS A 53 -10.707 0.557 2.008 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -13.079 2.367 2.027 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -11.382 2.741 1.802 1.00 0.00 H new ATOM 848 N CYS A 54 -11.058 0.932 4.453 1.00 0.00 N ATOM 849 CA CYS A 54 -11.196 0.926 5.899 1.00 0.00 C ATOM 850 C CYS A 54 -10.630 2.240 6.441 1.00 0.00 C ATOM 851 O CYS A 54 -9.640 2.754 5.924 1.00 0.00 O ATOM 852 CB CYS A 54 -10.515 -0.291 6.528 1.00 0.00 C ATOM 853 SG CYS A 54 -9.065 -0.920 5.605 1.00 0.00 S ATOM 0 H CYS A 54 -10.133 1.196 4.114 1.00 0.00 H new ATOM 0 HA CYS A 54 -12.250 0.848 6.165 1.00 0.00 H new ATOM 0 HB2 CYS A 54 -10.200 -0.032 7.539 1.00 0.00 H new ATOM 0 HB3 CYS A 54 -11.247 -1.094 6.618 1.00 0.00 H new ATOM 858 N ASN A 55 -11.284 2.747 7.477 1.00 0.00 N ATOM 859 CA ASN A 55 -10.859 3.991 8.094 1.00 0.00 C ATOM 860 C ASN A 55 -9.908 3.682 9.252 1.00 0.00 C ATOM 861 O ASN A 55 -9.910 4.379 10.265 1.00 0.00 O ATOM 862 CB ASN A 55 -12.054 4.763 8.658 1.00 0.00 C ATOM 863 CG ASN A 55 -12.724 3.985 9.791 1.00 0.00 C ATOM 864 OD1 ASN A 55 -12.798 2.767 9.784 1.00 0.00 O ATOM 865 ND2 ASN A 55 -13.208 4.754 10.763 1.00 0.00 N ATOM 0 H ASN A 55 -12.105 2.318 7.904 1.00 0.00 H new ATOM 0 HA ASN A 55 -10.367 4.594 7.331 1.00 0.00 H new ATOM 0 HB2 ASN A 55 -11.723 5.735 9.025 1.00 0.00 H new ATOM 0 HB3 ASN A 55 -12.777 4.952 7.864 1.00 0.00 H new ATOM 0 HD21 ASN A 55 -13.675 4.330 11.565 1.00 0.00 H new ATOM 0 HD22 ASN A 55 -13.112 5.768 10.707 1.00 0.00 H new ATOM 872 N THR A 56 -9.118 2.635 9.063 1.00 0.00 N ATOM 873 CA THR A 56 -8.163 2.224 10.079 1.00 0.00 C ATOM 874 C THR A 56 -6.749 2.181 9.496 1.00 0.00 C ATOM 875 O THR A 56 -6.569 1.880 8.317 1.00 0.00 O ATOM 876 CB THR A 56 -8.627 0.882 10.649 1.00 0.00 C ATOM 877 OG1 THR A 56 -9.096 0.165 9.510 1.00 0.00 O ATOM 878 CG2 THR A 56 -9.865 1.020 11.538 1.00 0.00 C ATOM 0 H THR A 56 -9.120 2.059 8.221 1.00 0.00 H new ATOM 0 HA THR A 56 -8.121 2.944 10.897 1.00 0.00 H new ATOM 0 HB THR A 56 -7.817 0.431 11.222 1.00 0.00 H new ATOM 0 HG1 THR A 56 -10.042 -0.059 9.632 1.00 0.00 H new ATOM 0 HG21 THR A 56 -10.152 0.039 11.916 1.00 0.00 H new ATOM 0 HG22 THR A 56 -9.640 1.680 12.375 1.00 0.00 H new ATOM 0 HG23 THR A 56 -10.686 1.439 10.956 1.00 0.00 H new ATOM 886 N ASP A 57 -5.783 2.486 10.350 1.00 0.00 N ATOM 887 CA ASP A 57 -4.390 2.485 9.934 1.00 0.00 C ATOM 888 C ASP A 57 -3.922 1.042 9.738 1.00 0.00 C ATOM 889 O ASP A 57 -4.473 0.120 10.336 1.00 0.00 O ATOM 890 CB ASP A 57 -3.498 3.132 10.996 1.00 0.00 C ATOM 891 CG ASP A 57 -3.775 4.613 11.259 1.00 0.00 C ATOM 892 OD1 ASP A 57 -3.171 5.440 10.541 1.00 0.00 O ATOM 893 OD2 ASP A 57 -4.585 4.886 12.171 1.00 0.00 O ATOM 0 H ASP A 57 -5.937 2.735 11.327 1.00 0.00 H new ATOM 0 HA ASP A 57 -4.314 3.051 9.006 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -3.616 2.584 11.931 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -2.457 3.021 10.691 1.00 0.00 H new ATOM 898 N LYS A 58 -2.909 0.892 8.897 1.00 0.00 N ATOM 899 CA LYS A 58 -2.360 -0.423 8.614 1.00 0.00 C ATOM 900 C LYS A 58 -3.502 -1.435 8.504 1.00 0.00 C ATOM 901 O LYS A 58 -3.412 -2.539 9.040 1.00 0.00 O ATOM 902 CB LYS A 58 -1.304 -0.798 9.656 1.00 0.00 C ATOM 903 CG LYS A 58 -1.894 -0.777 11.067 1.00 0.00 C ATOM 904 CD LYS A 58 -0.898 -1.332 12.087 1.00 0.00 C ATOM 905 CE LYS A 58 -1.529 -1.422 13.477 1.00 0.00 C ATOM 906 NZ LYS A 58 -1.795 -0.069 14.015 1.00 0.00 N ATOM 0 H LYS A 58 -2.454 1.660 8.403 1.00 0.00 H new ATOM 0 HA LYS A 58 -1.842 -0.421 7.655 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -0.909 -1.790 9.438 1.00 0.00 H new ATOM 0 HB3 LYS A 58 -0.467 -0.102 9.598 1.00 0.00 H new ATOM 0 HG2 LYS A 58 -2.165 0.244 11.336 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -2.810 -1.367 11.090 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -0.562 -2.320 11.772 1.00 0.00 H new ATOM 0 HD3 LYS A 58 -0.016 -0.692 12.125 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -2.459 -1.988 13.425 1.00 0.00 H new ATOM 0 HE3 LYS A 58 -0.864 -1.963 14.150 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 -2.096 -0.143 15.008 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 -0.929 0.504 13.957 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -2.548 0.384 13.458 1.00 0.00 H new ATOM 920 N CYS A 59 -4.550 -1.023 7.806 1.00 0.00 N ATOM 921 CA CYS A 59 -5.709 -1.880 7.619 1.00 0.00 C ATOM 922 C CYS A 59 -5.617 -2.515 6.230 1.00 0.00 C ATOM 923 O CYS A 59 -5.927 -3.693 6.061 1.00 0.00 O ATOM 924 CB CYS A 59 -7.017 -1.111 7.810 1.00 0.00 C ATOM 925 SG CYS A 59 -7.486 -0.032 6.408 1.00 0.00 S ATOM 0 H CYS A 59 -4.621 -0.107 7.363 1.00 0.00 H new ATOM 0 HA CYS A 59 -5.712 -2.664 8.376 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -7.821 -1.827 7.984 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -6.935 -0.500 8.709 1.00 0.00 H new ATOM 930 N ASN A 60 -5.191 -1.706 5.271 1.00 0.00 N ATOM 931 CA ASN A 60 -5.056 -2.173 3.902 1.00 0.00 C ATOM 932 C ASN A 60 -3.714 -2.893 3.744 1.00 0.00 C ATOM 933 O ASN A 60 -3.115 -3.319 4.730 1.00 0.00 O ATOM 934 CB ASN A 60 -5.085 -1.005 2.915 1.00 0.00 C ATOM 935 CG ASN A 60 -3.785 -0.200 2.981 1.00 0.00 C ATOM 936 OD1 ASN A 60 -3.069 -0.206 3.969 1.00 0.00 O ATOM 937 ND2 ASN A 60 -3.522 0.492 1.876 1.00 0.00 N ATOM 0 H ASN A 60 -4.935 -0.729 5.415 1.00 0.00 H new ATOM 0 HA ASN A 60 -5.889 -2.843 3.691 1.00 0.00 H new ATOM 0 HB2 ASN A 60 -5.232 -1.383 1.903 1.00 0.00 H new ATOM 0 HB3 ASN A 60 -5.931 -0.355 3.139 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -2.678 1.062 1.820 1.00 0.00 H new ATOM 0 HD22 ASN A 60 -4.164 0.453 1.085 1.00 0.00 H new