USER MOD reduce.3.24.130724 H: found=0, std=0, add=461, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 453 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 44 CYS SG : rot 147:sc= -0.114 USER MOD Set 1.2: A 47 CYS SG : rot -7:sc= 0.212 USER MOD Set 1.3: A 65 CYS SG : rot -130:sc= 0.365 USER MOD Set 1.4: A 68 HIS : no HE2:sc= -2.81 K(o=-2.3,f=-5.6!) USER MOD Set 2.1: A 42 TYR OH : rot 36:sc= 0.476 USER MOD Set 2.2: A 56 HIS : no HD1:sc= -0.906 K(o=-0.43,f=-11!) USER MOD Set 3.1: A 18 CYS SG : rot -170:sc= 0.533 USER MOD Set 3.2: A 21 CYS SG : rot -0:sc= -2.22! USER MOD Set 3.3: A 23 THR OG1 : rot 180:sc= 0 USER MOD Set 3.4: A 38 HIS : no HE2:sc= -1.93! K(o=-4.2!,f=-7.9) USER MOD Set 3.5: A 41 CYS SG : rot -164:sc= -0.611 USER MOD Single : A 17 MET CE :methyl 167:sc=-0.00696 (180deg=-0.299) USER MOD Single : A 20 LYS NZ :NH3+ -160:sc= -0.061 (180deg=-0.363) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 HIS : no HE2:sc= -5.48! C(o=-5.5!,f=-7.9!) USER MOD Single : A 45 THR OG1 : rot 90:sc= 0.676 USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 52 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0239) USER MOD Single : A 53 GLN : amide:sc= -0.039 K(o=-0.039,f=-1.3!) USER MOD Single : A 54 LYS NZ :NH3+ -157:sc= -0.129 (180deg=-0.61) USER MOD Single : A 62 GLN : amide:sc= -1.52 X(o=-1.5,f=-1.2) USER MOD Single : A 64 TYR OH : rot 180:sc= 0 USER MOD Single : A 67 LYS NZ :NH3+ -161:sc= -0.0282 (180deg=-0.263) USER MOD ----------------------------------------------------------------- ATOM 185 N PRO A 16 -15.629 -7.918 -3.149 1.00 0.00 N ATOM 186 CA PRO A 16 -14.411 -8.189 -2.379 1.00 0.00 C ATOM 187 C PRO A 16 -14.242 -7.230 -1.206 1.00 0.00 C ATOM 188 O PRO A 16 -13.750 -6.115 -1.370 1.00 0.00 O ATOM 189 CB PRO A 16 -13.292 -7.985 -3.403 1.00 0.00 C ATOM 190 CG PRO A 16 -13.865 -7.049 -4.410 1.00 0.00 C ATOM 191 CD PRO A 16 -15.333 -7.368 -4.482 1.00 0.00 C ATOM 0 HA PRO A 16 -14.423 -9.183 -1.933 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -12.400 -7.567 -2.936 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -12.999 -8.929 -3.862 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -13.705 -6.012 -4.115 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -13.389 -7.181 -5.381 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -15.928 -6.479 -4.691 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -15.549 -8.088 -5.271 1.00 0.00 H new ATOM 199 N MET A 17 -14.652 -7.673 -0.022 1.00 0.00 N ATOM 200 CA MET A 17 -14.544 -6.854 1.180 1.00 0.00 C ATOM 201 C MET A 17 -13.112 -6.368 1.379 1.00 0.00 C ATOM 202 O MET A 17 -12.157 -7.117 1.169 1.00 0.00 O ATOM 203 CB MET A 17 -15.002 -7.646 2.406 1.00 0.00 C ATOM 204 CG MET A 17 -14.053 -8.768 2.794 1.00 0.00 C ATOM 205 SD MET A 17 -14.322 -9.354 4.478 1.00 0.00 S ATOM 206 CE MET A 17 -16.075 -9.718 4.434 1.00 0.00 C ATOM 0 H MET A 17 -15.062 -8.594 0.131 1.00 0.00 H new ATOM 0 HA MET A 17 -15.190 -5.985 1.057 1.00 0.00 H new ATOM 0 HB2 MET A 17 -15.109 -6.964 3.250 1.00 0.00 H new ATOM 0 HB3 MET A 17 -15.988 -8.067 2.209 1.00 0.00 H new ATOM 0 HG2 MET A 17 -14.177 -9.599 2.100 1.00 0.00 H new ATOM 0 HG3 MET A 17 -13.025 -8.420 2.694 1.00 0.00 H new ATOM 0 HE1 MET A 17 -16.348 -10.300 5.314 1.00 0.00 H new ATOM 0 HE2 MET A 17 -16.640 -8.786 4.426 1.00 0.00 H new ATOM 0 HE3 MET A 17 -16.305 -10.290 3.535 1.00 0.00 H new ATOM 216 N CYS A 18 -12.969 -5.111 1.785 1.00 0.00 N ATOM 217 CA CYS A 18 -11.653 -4.525 2.012 1.00 0.00 C ATOM 218 C CYS A 18 -10.818 -5.406 2.937 1.00 0.00 C ATOM 219 O CYS A 18 -11.350 -6.260 3.647 1.00 0.00 O ATOM 220 CB CYS A 18 -11.792 -3.125 2.612 1.00 0.00 C ATOM 221 SG CYS A 18 -10.262 -2.138 2.559 1.00 0.00 S ATOM 0 H CYS A 18 -13.749 -4.478 1.964 1.00 0.00 H new ATOM 0 HA CYS A 18 -11.144 -4.452 1.051 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -12.576 -2.589 2.078 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -12.117 -3.216 3.648 1.00 0.00 H new ATOM 0 HG CYS A 18 -10.415 -1.062 3.273 1.00 0.00 H new ATOM 226 N ASP A 19 -9.507 -5.192 2.923 1.00 0.00 N ATOM 227 CA ASP A 19 -8.597 -5.965 3.760 1.00 0.00 C ATOM 228 C ASP A 19 -8.166 -5.159 4.982 1.00 0.00 C ATOM 229 O ASP A 19 -7.979 -5.708 6.068 1.00 0.00 O ATOM 230 CB ASP A 19 -7.368 -6.393 2.956 1.00 0.00 C ATOM 231 CG ASP A 19 -6.361 -7.152 3.798 1.00 0.00 C ATOM 232 OD1 ASP A 19 -6.761 -7.709 4.841 1.00 0.00 O ATOM 233 OD2 ASP A 19 -5.173 -7.188 3.413 1.00 0.00 O ATOM 0 H ASP A 19 -9.051 -4.489 2.341 1.00 0.00 H new ATOM 0 HA ASP A 19 -9.125 -6.855 4.102 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -7.684 -7.018 2.121 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -6.890 -5.510 2.531 1.00 0.00 H new ATOM 238 N LYS A 20 -8.008 -3.853 4.797 1.00 0.00 N ATOM 239 CA LYS A 20 -7.599 -2.970 5.882 1.00 0.00 C ATOM 240 C LYS A 20 -8.703 -2.845 6.928 1.00 0.00 C ATOM 241 O LYS A 20 -8.460 -3.004 8.124 1.00 0.00 O ATOM 242 CB LYS A 20 -7.242 -1.586 5.335 1.00 0.00 C ATOM 243 CG LYS A 20 -6.790 -0.607 6.404 1.00 0.00 C ATOM 244 CD LYS A 20 -5.793 0.400 5.853 1.00 0.00 C ATOM 245 CE LYS A 20 -5.608 1.576 6.800 1.00 0.00 C ATOM 246 NZ LYS A 20 -6.842 2.403 6.904 1.00 0.00 N ATOM 0 H LYS A 20 -8.157 -3.382 3.904 1.00 0.00 H new ATOM 0 HA LYS A 20 -6.719 -3.404 6.357 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -6.451 -1.691 4.593 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -8.110 -1.173 4.820 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -7.656 -0.081 6.806 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -6.337 -1.154 7.231 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -4.833 -0.090 5.687 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -6.137 0.762 4.884 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -5.334 1.207 7.788 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -4.783 2.197 6.451 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -6.598 3.347 7.264 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -7.280 2.493 5.965 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -7.512 1.947 7.556 1.00 0.00 H new ATOM 260 N CYS A 21 -9.917 -2.561 6.468 1.00 0.00 N ATOM 261 CA CYS A 21 -11.059 -2.416 7.363 1.00 0.00 C ATOM 262 C CYS A 21 -11.859 -3.713 7.438 1.00 0.00 C ATOM 263 O CYS A 21 -12.150 -4.214 8.523 1.00 0.00 O ATOM 264 CB CYS A 21 -11.961 -1.274 6.891 1.00 0.00 C ATOM 265 SG CYS A 21 -12.002 -1.057 5.083 1.00 0.00 S ATOM 0 H CYS A 21 -10.135 -2.427 5.481 1.00 0.00 H new ATOM 0 HA CYS A 21 -10.682 -2.184 8.359 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -12.975 -1.455 7.247 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -11.623 -0.345 7.350 1.00 0.00 H new ATOM 0 HG CYS A 21 -11.231 -1.941 4.522 1.00 0.00 H new ATOM 270 N GLY A 22 -12.212 -4.253 6.274 1.00 0.00 N ATOM 271 CA GLY A 22 -12.975 -5.486 6.230 1.00 0.00 C ATOM 272 C GLY A 22 -14.448 -5.248 5.962 1.00 0.00 C ATOM 273 O GLY A 22 -15.297 -5.555 6.800 1.00 0.00 O ATOM 0 H GLY A 22 -11.983 -3.858 5.362 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -12.568 -6.134 5.454 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -12.862 -6.013 7.177 1.00 0.00 H new ATOM 277 N THR A 23 -14.754 -4.696 4.792 1.00 0.00 N ATOM 278 CA THR A 23 -16.133 -4.414 4.417 1.00 0.00 C ATOM 279 C THR A 23 -16.326 -4.520 2.909 1.00 0.00 C ATOM 280 O THR A 23 -15.512 -4.022 2.133 1.00 0.00 O ATOM 281 CB THR A 23 -16.565 -3.010 4.881 1.00 0.00 C ATOM 282 OG1 THR A 23 -15.515 -2.068 4.636 1.00 0.00 O ATOM 283 CG2 THR A 23 -16.915 -3.013 6.361 1.00 0.00 C ATOM 0 H THR A 23 -14.064 -4.435 4.087 1.00 0.00 H new ATOM 0 HA THR A 23 -16.754 -5.160 4.913 1.00 0.00 H new ATOM 0 HB THR A 23 -17.451 -2.721 4.315 1.00 0.00 H new ATOM 0 HG1 THR A 23 -15.798 -1.178 4.932 1.00 0.00 H new ATOM 0 HG21 THR A 23 -17.217 -2.011 6.665 1.00 0.00 H new ATOM 0 HG22 THR A 23 -17.735 -3.709 6.540 1.00 0.00 H new ATOM 0 HG23 THR A 23 -16.045 -3.321 6.940 1.00 0.00 H new ATOM 291 N GLY A 24 -17.411 -5.172 2.500 1.00 0.00 N ATOM 292 CA GLY A 24 -17.691 -5.331 1.085 1.00 0.00 C ATOM 293 C GLY A 24 -17.298 -4.111 0.275 1.00 0.00 C ATOM 294 O GLY A 24 -17.907 -3.049 0.405 1.00 0.00 O ATOM 0 H GLY A 24 -18.100 -5.592 3.123 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -17.155 -6.202 0.707 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -18.754 -5.527 0.948 1.00 0.00 H new ATOM 298 N ILE A 25 -16.275 -4.262 -0.560 1.00 0.00 N ATOM 299 CA ILE A 25 -15.801 -3.164 -1.393 1.00 0.00 C ATOM 300 C ILE A 25 -16.814 -2.822 -2.480 1.00 0.00 C ATOM 301 O ILE A 25 -16.970 -3.560 -3.453 1.00 0.00 O ATOM 302 CB ILE A 25 -14.451 -3.500 -2.052 1.00 0.00 C ATOM 303 CG1 ILE A 25 -13.348 -3.581 -0.995 1.00 0.00 C ATOM 304 CG2 ILE A 25 -14.104 -2.460 -3.108 1.00 0.00 C ATOM 305 CD1 ILE A 25 -12.030 -4.090 -1.534 1.00 0.00 C ATOM 0 H ILE A 25 -15.759 -5.134 -0.677 1.00 0.00 H new ATOM 0 HA ILE A 25 -15.671 -2.303 -0.737 1.00 0.00 H new ATOM 0 HB ILE A 25 -14.533 -4.472 -2.539 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -13.197 -2.592 -0.563 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -13.677 -4.235 -0.187 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -13.147 -2.711 -3.565 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -14.879 -2.446 -3.874 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -14.037 -1.477 -2.642 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -11.295 -4.121 -0.729 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -12.166 -5.092 -1.940 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -11.678 -3.424 -2.322 1.00 0.00 H new ATOM 317 N VAL A 26 -17.500 -1.696 -2.309 1.00 0.00 N ATOM 318 CA VAL A 26 -18.496 -1.253 -3.277 1.00 0.00 C ATOM 319 C VAL A 26 -17.999 -0.047 -4.065 1.00 0.00 C ATOM 320 O VAL A 26 -17.791 1.030 -3.507 1.00 0.00 O ATOM 321 CB VAL A 26 -19.826 -0.890 -2.589 1.00 0.00 C ATOM 322 CG1 VAL A 26 -19.589 0.103 -1.461 1.00 0.00 C ATOM 323 CG2 VAL A 26 -20.815 -0.335 -3.601 1.00 0.00 C ATOM 0 H VAL A 26 -17.384 -1.074 -1.509 1.00 0.00 H new ATOM 0 HA VAL A 26 -18.664 -2.085 -3.960 1.00 0.00 H new ATOM 0 HB VAL A 26 -20.253 -1.796 -2.159 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -20.539 0.348 -0.986 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -18.918 -0.337 -0.724 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -19.140 1.011 -1.864 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -21.749 -0.084 -3.097 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -20.399 0.561 -4.062 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -21.007 -1.083 -4.370 1.00 0.00 H new ATOM 333 N GLY A 27 -17.811 -0.234 -5.368 1.00 0.00 N ATOM 334 CA GLY A 27 -17.339 0.848 -6.213 1.00 0.00 C ATOM 335 C GLY A 27 -15.856 0.750 -6.507 1.00 0.00 C ATOM 336 O GLY A 27 -15.334 -0.339 -6.749 1.00 0.00 O ATOM 0 H GLY A 27 -17.977 -1.115 -5.854 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -17.893 0.840 -7.151 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -17.548 1.801 -5.727 1.00 0.00 H new ATOM 340 N VAL A 28 -15.173 1.890 -6.487 1.00 0.00 N ATOM 341 CA VAL A 28 -13.740 1.928 -6.755 1.00 0.00 C ATOM 342 C VAL A 28 -12.981 0.994 -5.818 1.00 0.00 C ATOM 343 O VAL A 28 -13.375 0.796 -4.669 1.00 0.00 O ATOM 344 CB VAL A 28 -13.179 3.355 -6.605 1.00 0.00 C ATOM 345 CG1 VAL A 28 -11.752 3.425 -7.128 1.00 0.00 C ATOM 346 CG2 VAL A 28 -14.070 4.356 -7.324 1.00 0.00 C ATOM 0 H VAL A 28 -15.589 2.800 -6.288 1.00 0.00 H new ATOM 0 HA VAL A 28 -13.601 1.597 -7.784 1.00 0.00 H new ATOM 0 HB VAL A 28 -13.165 3.612 -5.546 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -11.372 4.440 -7.014 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -11.123 2.737 -6.563 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -11.737 3.148 -8.182 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -13.659 5.359 -7.208 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -14.119 4.105 -8.383 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -15.072 4.323 -6.897 1.00 0.00 H new ATOM 356 N PHE A 29 -11.891 0.423 -6.318 1.00 0.00 N ATOM 357 CA PHE A 29 -11.076 -0.492 -5.527 1.00 0.00 C ATOM 358 C PHE A 29 -9.752 -0.785 -6.227 1.00 0.00 C ATOM 359 O PHE A 29 -9.662 -0.738 -7.453 1.00 0.00 O ATOM 360 CB PHE A 29 -11.833 -1.797 -5.276 1.00 0.00 C ATOM 361 CG PHE A 29 -11.936 -2.674 -6.491 1.00 0.00 C ATOM 362 CD1 PHE A 29 -10.880 -3.490 -6.864 1.00 0.00 C ATOM 363 CD2 PHE A 29 -13.088 -2.681 -7.261 1.00 0.00 C ATOM 364 CE1 PHE A 29 -10.971 -4.298 -7.981 1.00 0.00 C ATOM 365 CE2 PHE A 29 -13.185 -3.487 -8.379 1.00 0.00 C ATOM 366 CZ PHE A 29 -12.125 -4.296 -8.741 1.00 0.00 C ATOM 0 H PHE A 29 -11.551 0.577 -7.267 1.00 0.00 H new ATOM 0 HA PHE A 29 -10.863 -0.014 -4.571 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -11.334 -2.350 -4.480 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -12.837 -1.563 -4.921 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -9.975 -3.494 -6.275 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -13.919 -2.049 -6.984 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -10.141 -4.930 -8.260 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -14.089 -3.485 -8.970 1.00 0.00 H new ATOM 0 HZ PHE A 29 -12.198 -4.925 -9.616 1.00 0.00 H new ATOM 376 N VAL A 30 -8.726 -1.087 -5.437 1.00 0.00 N ATOM 377 CA VAL A 30 -7.407 -1.389 -5.979 1.00 0.00 C ATOM 378 C VAL A 30 -7.143 -2.891 -5.978 1.00 0.00 C ATOM 379 O VAL A 30 -6.825 -3.476 -4.943 1.00 0.00 O ATOM 380 CB VAL A 30 -6.296 -0.683 -5.180 1.00 0.00 C ATOM 381 CG1 VAL A 30 -4.928 -1.019 -5.754 1.00 0.00 C ATOM 382 CG2 VAL A 30 -6.523 0.821 -5.167 1.00 0.00 C ATOM 0 H VAL A 30 -8.783 -1.129 -4.419 1.00 0.00 H new ATOM 0 HA VAL A 30 -7.395 -1.022 -7.005 1.00 0.00 H new ATOM 0 HB VAL A 30 -6.329 -1.042 -4.151 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -4.156 -0.511 -5.176 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -4.768 -2.096 -5.706 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -4.879 -0.691 -6.792 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -5.729 1.304 -4.598 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -6.518 1.199 -6.190 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -7.485 1.040 -4.704 1.00 0.00 H new ATOM 392 N LYS A 31 -7.275 -3.510 -7.147 1.00 0.00 N ATOM 393 CA LYS A 31 -7.049 -4.944 -7.283 1.00 0.00 C ATOM 394 C LYS A 31 -5.594 -5.296 -6.990 1.00 0.00 C ATOM 395 O LYS A 31 -4.716 -5.098 -7.831 1.00 0.00 O ATOM 396 CB LYS A 31 -7.424 -5.408 -8.692 1.00 0.00 C ATOM 397 CG LYS A 31 -7.707 -6.898 -8.787 1.00 0.00 C ATOM 398 CD LYS A 31 -6.425 -7.700 -8.932 1.00 0.00 C ATOM 399 CE LYS A 31 -6.614 -9.140 -8.480 1.00 0.00 C ATOM 400 NZ LYS A 31 -7.263 -9.971 -9.532 1.00 0.00 N ATOM 0 H LYS A 31 -7.537 -3.041 -8.014 1.00 0.00 H new ATOM 0 HA LYS A 31 -7.681 -5.457 -6.558 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -8.304 -4.858 -9.024 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -6.614 -5.156 -9.376 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -8.243 -7.225 -7.896 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -8.357 -7.092 -9.640 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -6.100 -7.684 -9.972 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -5.634 -7.234 -8.344 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -5.646 -9.570 -8.223 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -7.222 -9.160 -7.575 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -7.374 -10.945 -9.185 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -8.198 -9.576 -9.759 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -6.671 -9.973 -10.387 1.00 0.00 H new ATOM 414 N LEU A 32 -5.346 -5.819 -5.795 1.00 0.00 N ATOM 415 CA LEU A 32 -3.997 -6.200 -5.392 1.00 0.00 C ATOM 416 C LEU A 32 -3.649 -7.594 -5.904 1.00 0.00 C ATOM 417 O LEU A 32 -4.522 -8.338 -6.350 1.00 0.00 O ATOM 418 CB LEU A 32 -3.867 -6.157 -3.868 1.00 0.00 C ATOM 419 CG LEU A 32 -4.150 -4.807 -3.208 1.00 0.00 C ATOM 420 CD1 LEU A 32 -4.379 -4.980 -1.715 1.00 0.00 C ATOM 421 CD2 LEU A 32 -3.006 -3.837 -3.466 1.00 0.00 C ATOM 0 H LEU A 32 -6.061 -5.989 -5.088 1.00 0.00 H new ATOM 0 HA LEU A 32 -3.299 -5.487 -5.830 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -4.547 -6.896 -3.444 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -2.856 -6.465 -3.601 1.00 0.00 H new ATOM 0 HG LEU A 32 -5.057 -4.392 -3.648 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -4.579 -4.009 -1.263 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -5.232 -5.639 -1.552 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -3.491 -5.417 -1.259 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -3.225 -2.882 -2.989 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -2.083 -4.245 -3.054 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -2.890 -3.688 -4.540 1.00 0.00 H new ATOM 433 N ARG A 33 -2.368 -7.942 -5.834 1.00 0.00 N ATOM 434 CA ARG A 33 -1.905 -9.247 -6.289 1.00 0.00 C ATOM 435 C ARG A 33 -2.978 -10.310 -6.074 1.00 0.00 C ATOM 436 O ARG A 33 -3.643 -10.735 -7.019 1.00 0.00 O ATOM 437 CB ARG A 33 -0.624 -9.643 -5.552 1.00 0.00 C ATOM 438 CG ARG A 33 0.084 -10.841 -6.164 1.00 0.00 C ATOM 439 CD ARG A 33 1.269 -11.279 -5.317 1.00 0.00 C ATOM 440 NE ARG A 33 1.964 -12.424 -5.899 1.00 0.00 N ATOM 441 CZ ARG A 33 2.595 -13.345 -5.179 1.00 0.00 C ATOM 442 NH1 ARG A 33 2.616 -13.257 -3.856 1.00 0.00 N ATOM 443 NH2 ARG A 33 3.205 -14.358 -5.782 1.00 0.00 N ATOM 0 H ARG A 33 -1.633 -7.338 -5.467 1.00 0.00 H new ATOM 0 HA ARG A 33 -1.695 -9.178 -7.356 1.00 0.00 H new ATOM 0 HB2 ARG A 33 0.058 -8.793 -5.544 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -0.867 -9.866 -4.513 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -0.619 -11.668 -6.264 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.426 -10.589 -7.168 1.00 0.00 H new ATOM 0 HD2 ARG A 33 1.966 -10.448 -5.211 1.00 0.00 H new ATOM 0 HD3 ARG A 33 0.924 -11.535 -4.315 1.00 0.00 H new ATOM 0 HE ARG A 33 1.965 -12.522 -6.914 1.00 0.00 H new ATOM 0 HH11 ARG A 33 2.147 -12.481 -3.389 1.00 0.00 H new ATOM 0 HH12 ARG A 33 3.101 -13.965 -3.305 1.00 0.00 H new ATOM 0 HH21 ARG A 33 3.190 -14.430 -6.799 1.00 0.00 H new ATOM 0 HH22 ARG A 33 3.689 -15.064 -5.228 1.00 0.00 H new ATOM 457 N ASP A 34 -3.140 -10.736 -4.826 1.00 0.00 N ATOM 458 CA ASP A 34 -4.133 -11.749 -4.487 1.00 0.00 C ATOM 459 C ASP A 34 -5.173 -11.188 -3.521 1.00 0.00 C ATOM 460 O ASP A 34 -6.002 -11.927 -2.990 1.00 0.00 O ATOM 461 CB ASP A 34 -3.453 -12.972 -3.870 1.00 0.00 C ATOM 462 CG ASP A 34 -4.368 -14.181 -3.825 1.00 0.00 C ATOM 463 OD1 ASP A 34 -5.300 -14.251 -4.653 1.00 0.00 O ATOM 464 OD2 ASP A 34 -4.150 -15.057 -2.962 1.00 0.00 O ATOM 0 H ASP A 34 -2.597 -10.396 -4.033 1.00 0.00 H new ATOM 0 HA ASP A 34 -4.640 -12.048 -5.404 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -2.560 -13.217 -4.445 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -3.125 -12.730 -2.859 1.00 0.00 H new ATOM 469 N ARG A 35 -5.121 -9.879 -3.298 1.00 0.00 N ATOM 470 CA ARG A 35 -6.057 -9.221 -2.395 1.00 0.00 C ATOM 471 C ARG A 35 -6.695 -8.007 -3.064 1.00 0.00 C ATOM 472 O ARG A 35 -6.362 -7.663 -4.198 1.00 0.00 O ATOM 473 CB ARG A 35 -5.343 -8.792 -1.111 1.00 0.00 C ATOM 474 CG ARG A 35 -4.823 -9.957 -0.285 1.00 0.00 C ATOM 475 CD ARG A 35 -5.960 -10.819 0.240 1.00 0.00 C ATOM 476 NE ARG A 35 -6.841 -10.076 1.137 1.00 0.00 N ATOM 477 CZ ARG A 35 -7.864 -10.624 1.784 1.00 0.00 C ATOM 478 NH1 ARG A 35 -8.132 -11.914 1.634 1.00 0.00 N ATOM 479 NH2 ARG A 35 -8.620 -9.882 2.583 1.00 0.00 N ATOM 0 H ARG A 35 -4.441 -9.254 -3.730 1.00 0.00 H new ATOM 0 HA ARG A 35 -6.844 -9.933 -2.145 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -4.509 -8.140 -1.370 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -6.030 -8.204 -0.502 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -4.154 -10.566 -0.893 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -4.236 -9.578 0.552 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -6.539 -11.205 -0.599 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -5.549 -11.680 0.767 1.00 0.00 H new ATOM 0 HE ARG A 35 -6.661 -9.081 1.274 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -7.552 -12.487 1.021 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -8.918 -12.333 2.132 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -8.416 -8.890 2.701 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -9.405 -10.304 3.079 1.00 0.00 H new ATOM 493 N HIS A 36 -7.616 -7.362 -2.354 1.00 0.00 N ATOM 494 CA HIS A 36 -8.301 -6.187 -2.879 1.00 0.00 C ATOM 495 C HIS A 36 -8.618 -5.198 -1.761 1.00 0.00 C ATOM 496 O HIS A 36 -9.322 -5.529 -0.807 1.00 0.00 O ATOM 497 CB HIS A 36 -9.590 -6.598 -3.591 1.00 0.00 C ATOM 498 CG HIS A 36 -9.404 -7.721 -4.564 1.00 0.00 C ATOM 499 ND1 HIS A 36 -9.120 -9.014 -4.177 1.00 0.00 N ATOM 500 CD2 HIS A 36 -9.465 -7.740 -5.916 1.00 0.00 C ATOM 501 CE1 HIS A 36 -9.012 -9.779 -5.248 1.00 0.00 C ATOM 502 NE2 HIS A 36 -9.218 -9.030 -6.317 1.00 0.00 N ATOM 0 H HIS A 36 -7.905 -7.634 -1.414 1.00 0.00 H new ATOM 0 HA HIS A 36 -7.638 -5.700 -3.594 1.00 0.00 H new ATOM 0 HB2 HIS A 36 -10.329 -6.892 -2.846 1.00 0.00 H new ATOM 0 HB3 HIS A 36 -9.995 -5.734 -4.118 1.00 0.00 H new ATOM 0 HD1 HIS A 36 -9.010 -9.330 -3.213 1.00 0.00 H new ATOM 0 HD2 HIS A 36 -9.670 -6.897 -6.560 1.00 0.00 H new ATOM 0 HE1 HIS A 36 -8.793 -10.836 -5.250 1.00 0.00 H new ATOM 511 N ARG A 37 -8.092 -3.984 -1.885 1.00 0.00 N ATOM 512 CA ARG A 37 -8.316 -2.947 -0.884 1.00 0.00 C ATOM 513 C ARG A 37 -8.942 -1.707 -1.517 1.00 0.00 C ATOM 514 O ARG A 37 -8.945 -1.555 -2.739 1.00 0.00 O ATOM 515 CB ARG A 37 -7.000 -2.575 -0.200 1.00 0.00 C ATOM 516 CG ARG A 37 -6.738 -3.350 1.081 1.00 0.00 C ATOM 517 CD ARG A 37 -5.835 -2.575 2.026 1.00 0.00 C ATOM 518 NE ARG A 37 -5.156 -3.452 2.977 1.00 0.00 N ATOM 519 CZ ARG A 37 -4.387 -3.010 3.965 1.00 0.00 C ATOM 520 NH1 ARG A 37 -4.200 -1.708 4.132 1.00 0.00 N ATOM 521 NH2 ARG A 37 -3.803 -3.870 4.789 1.00 0.00 N ATOM 0 H ARG A 37 -7.507 -3.694 -2.669 1.00 0.00 H new ATOM 0 HA ARG A 37 -9.006 -3.341 -0.138 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -6.178 -2.749 -0.894 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -7.007 -1.509 0.026 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -7.684 -3.567 1.576 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -6.278 -4.308 0.840 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -5.093 -2.024 1.448 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -6.426 -1.839 2.570 1.00 0.00 H new ATOM 0 HE ARG A 37 -5.280 -4.459 2.876 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -4.647 -1.043 3.501 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -3.609 -1.371 4.892 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -3.944 -4.872 4.664 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -3.213 -3.529 5.548 1.00 0.00 H new ATOM 535 N HIS A 38 -9.471 -0.824 -0.676 1.00 0.00 N ATOM 536 CA HIS A 38 -10.100 0.403 -1.153 1.00 0.00 C ATOM 537 C HIS A 38 -9.058 1.362 -1.721 1.00 0.00 C ATOM 538 O HIS A 38 -7.867 1.270 -1.424 1.00 0.00 O ATOM 539 CB HIS A 38 -10.869 1.081 -0.018 1.00 0.00 C ATOM 540 CG HIS A 38 -12.203 0.459 0.256 1.00 0.00 C ATOM 541 ND1 HIS A 38 -12.532 -0.114 1.466 1.00 0.00 N ATOM 542 CD2 HIS A 38 -13.296 0.325 -0.532 1.00 0.00 C ATOM 543 CE1 HIS A 38 -13.769 -0.576 1.410 1.00 0.00 C ATOM 544 NE2 HIS A 38 -14.255 -0.322 0.209 1.00 0.00 N ATOM 0 H HIS A 38 -9.477 -0.935 0.338 1.00 0.00 H new ATOM 0 HA HIS A 38 -10.798 0.140 -1.948 1.00 0.00 H new ATOM 0 HB2 HIS A 38 -10.267 1.045 0.890 1.00 0.00 H new ATOM 0 HB3 HIS A 38 -11.012 2.133 -0.264 1.00 0.00 H new ATOM 0 HD1 HIS A 38 -11.917 -0.172 2.278 1.00 0.00 H new ATOM 0 HD2 HIS A 38 -13.395 0.664 -1.553 1.00 0.00 H new ATOM 0 HE1 HIS A 38 -14.293 -1.076 2.211 1.00 0.00 H new ATOM 552 N PRO A 39 -9.515 2.303 -2.560 1.00 0.00 N ATOM 553 CA PRO A 39 -8.639 3.297 -3.188 1.00 0.00 C ATOM 554 C PRO A 39 -8.101 4.312 -2.185 1.00 0.00 C ATOM 555 O PRO A 39 -7.273 5.156 -2.526 1.00 0.00 O ATOM 556 CB PRO A 39 -9.553 3.983 -4.206 1.00 0.00 C ATOM 557 CG PRO A 39 -10.928 3.800 -3.663 1.00 0.00 C ATOM 558 CD PRO A 39 -10.922 2.471 -2.959 1.00 0.00 C ATOM 0 HA PRO A 39 -7.754 2.839 -3.630 1.00 0.00 H new ATOM 0 HB2 PRO A 39 -9.306 5.039 -4.311 1.00 0.00 H new ATOM 0 HB3 PRO A 39 -9.454 3.533 -5.194 1.00 0.00 H new ATOM 0 HG2 PRO A 39 -11.186 4.605 -2.975 1.00 0.00 H new ATOM 0 HG3 PRO A 39 -11.669 3.815 -4.463 1.00 0.00 H new ATOM 0 HD2 PRO A 39 -11.587 2.471 -2.096 1.00 0.00 H new ATOM 0 HD3 PRO A 39 -11.252 1.667 -3.616 1.00 0.00 H new ATOM 566 N GLU A 40 -8.577 4.223 -0.947 1.00 0.00 N ATOM 567 CA GLU A 40 -8.143 5.135 0.105 1.00 0.00 C ATOM 568 C GLU A 40 -7.429 4.378 1.221 1.00 0.00 C ATOM 569 O GLU A 40 -6.600 4.940 1.937 1.00 0.00 O ATOM 570 CB GLU A 40 -9.340 5.897 0.676 1.00 0.00 C ATOM 571 CG GLU A 40 -10.416 4.994 1.255 1.00 0.00 C ATOM 572 CD GLU A 40 -11.183 5.652 2.386 1.00 0.00 C ATOM 573 OE1 GLU A 40 -11.947 6.601 2.111 1.00 0.00 O ATOM 574 OE2 GLU A 40 -11.019 5.219 3.546 1.00 0.00 O ATOM 0 H GLU A 40 -9.263 3.529 -0.648 1.00 0.00 H new ATOM 0 HA GLU A 40 -7.444 5.847 -0.333 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -8.990 6.576 1.454 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -9.778 6.511 -0.111 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -11.112 4.712 0.465 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -9.957 4.075 1.619 1.00 0.00 H new ATOM 581 N CYS A 41 -7.757 3.098 1.364 1.00 0.00 N ATOM 582 CA CYS A 41 -7.149 2.262 2.393 1.00 0.00 C ATOM 583 C CYS A 41 -5.832 1.667 1.902 1.00 0.00 C ATOM 584 O CYS A 41 -5.158 0.941 2.632 1.00 0.00 O ATOM 585 CB CYS A 41 -8.108 1.141 2.800 1.00 0.00 C ATOM 586 SG CYS A 41 -9.706 1.728 3.448 1.00 0.00 S ATOM 0 H CYS A 41 -8.441 2.617 0.780 1.00 0.00 H new ATOM 0 HA CYS A 41 -6.943 2.888 3.261 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -8.291 0.502 1.936 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -7.626 0.522 3.557 1.00 0.00 H new ATOM 0 HG CYS A 41 -10.308 0.755 4.065 1.00 0.00 H new ATOM 591 N TYR A 42 -5.473 1.981 0.663 1.00 0.00 N ATOM 592 CA TYR A 42 -4.239 1.476 0.074 1.00 0.00 C ATOM 593 C TYR A 42 -3.026 2.209 0.640 1.00 0.00 C ATOM 594 O TYR A 42 -1.905 2.043 0.158 1.00 0.00 O ATOM 595 CB TYR A 42 -4.276 1.628 -1.448 1.00 0.00 C ATOM 596 CG TYR A 42 -2.982 1.239 -2.127 1.00 0.00 C ATOM 597 CD1 TYR A 42 -2.308 0.078 -1.767 1.00 0.00 C ATOM 598 CD2 TYR A 42 -2.433 2.032 -3.127 1.00 0.00 C ATOM 599 CE1 TYR A 42 -1.125 -0.281 -2.384 1.00 0.00 C ATOM 600 CE2 TYR A 42 -1.252 1.680 -3.750 1.00 0.00 C ATOM 601 CZ TYR A 42 -0.601 0.523 -3.375 1.00 0.00 C ATOM 602 OH TYR A 42 0.576 0.169 -3.993 1.00 0.00 O ATOM 0 H TYR A 42 -6.019 2.583 0.047 1.00 0.00 H new ATOM 0 HA TYR A 42 -4.152 0.419 0.325 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -5.084 1.015 -1.846 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -4.510 2.663 -1.696 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -2.716 -0.554 -0.992 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -2.939 2.939 -3.422 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -0.613 -1.186 -2.092 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -0.840 2.307 -4.527 1.00 0.00 H new ATOM 0 HH TYR A 42 0.614 -0.805 -4.091 1.00 0.00 H new ATOM 612 N VAL A 43 -3.259 3.020 1.667 1.00 0.00 N ATOM 613 CA VAL A 43 -2.187 3.777 2.301 1.00 0.00 C ATOM 614 C VAL A 43 -1.321 2.877 3.175 1.00 0.00 C ATOM 615 O VAL A 43 -1.765 1.823 3.632 1.00 0.00 O ATOM 616 CB VAL A 43 -2.744 4.927 3.161 1.00 0.00 C ATOM 617 CG1 VAL A 43 -3.526 5.908 2.301 1.00 0.00 C ATOM 618 CG2 VAL A 43 -3.614 4.379 4.283 1.00 0.00 C ATOM 0 H VAL A 43 -4.181 3.169 2.077 1.00 0.00 H new ATOM 0 HA VAL A 43 -1.578 4.195 1.499 1.00 0.00 H new ATOM 0 HB VAL A 43 -1.906 5.461 3.608 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -3.912 6.713 2.926 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -2.870 6.325 1.536 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -4.357 5.390 1.823 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -3.999 5.205 4.881 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -4.447 3.819 3.857 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -3.020 3.720 4.915 1.00 0.00 H new ATOM 628 N CYS A 44 -0.082 3.300 3.405 1.00 0.00 N ATOM 629 CA CYS A 44 0.848 2.532 4.225 1.00 0.00 C ATOM 630 C CYS A 44 0.224 2.181 5.572 1.00 0.00 C ATOM 631 O CYS A 44 -0.754 2.798 5.996 1.00 0.00 O ATOM 632 CB CYS A 44 2.141 3.321 4.440 1.00 0.00 C ATOM 633 SG CYS A 44 3.366 2.471 5.486 1.00 0.00 S ATOM 0 H CYS A 44 0.301 4.170 3.035 1.00 0.00 H new ATOM 0 HA CYS A 44 1.078 1.606 3.699 1.00 0.00 H new ATOM 0 HB2 CYS A 44 2.591 3.531 3.470 1.00 0.00 H new ATOM 0 HB3 CYS A 44 1.897 4.282 4.893 1.00 0.00 H new ATOM 0 HG CYS A 44 4.565 2.771 5.082 1.00 0.00 H new ATOM 638 N THR A 45 0.796 1.186 6.242 1.00 0.00 N ATOM 639 CA THR A 45 0.297 0.751 7.541 1.00 0.00 C ATOM 640 C THR A 45 1.018 1.469 8.676 1.00 0.00 C ATOM 641 O THR A 45 0.414 1.803 9.695 1.00 0.00 O ATOM 642 CB THR A 45 0.459 -0.769 7.725 1.00 0.00 C ATOM 643 OG1 THR A 45 -0.263 -1.466 6.703 1.00 0.00 O ATOM 644 CG2 THR A 45 -0.043 -1.205 9.093 1.00 0.00 C ATOM 0 H THR A 45 1.606 0.665 5.906 1.00 0.00 H new ATOM 0 HA THR A 45 -0.763 1.002 7.572 1.00 0.00 H new ATOM 0 HB THR A 45 1.519 -1.011 7.650 1.00 0.00 H new ATOM 0 HG1 THR A 45 0.323 -1.613 5.931 1.00 0.00 H new ATOM 0 HG21 THR A 45 0.082 -2.283 9.200 1.00 0.00 H new ATOM 0 HG22 THR A 45 0.527 -0.695 9.869 1.00 0.00 H new ATOM 0 HG23 THR A 45 -1.098 -0.950 9.191 1.00 0.00 H new ATOM 652 N ASP A 46 2.313 1.703 8.493 1.00 0.00 N ATOM 653 CA ASP A 46 3.117 2.383 9.502 1.00 0.00 C ATOM 654 C ASP A 46 2.683 3.838 9.652 1.00 0.00 C ATOM 655 O ASP A 46 2.131 4.229 10.680 1.00 0.00 O ATOM 656 CB ASP A 46 4.600 2.315 9.133 1.00 0.00 C ATOM 657 CG ASP A 46 5.496 2.824 10.245 1.00 0.00 C ATOM 658 OD1 ASP A 46 5.240 3.935 10.754 1.00 0.00 O ATOM 659 OD2 ASP A 46 6.454 2.109 10.608 1.00 0.00 O ATOM 0 H ASP A 46 2.828 1.432 7.656 1.00 0.00 H new ATOM 0 HA ASP A 46 2.964 1.877 10.455 1.00 0.00 H new ATOM 0 HB2 ASP A 46 4.866 1.284 8.898 1.00 0.00 H new ATOM 0 HB3 ASP A 46 4.775 2.902 8.232 1.00 0.00 H new ATOM 664 N CYS A 47 2.939 4.636 8.620 1.00 0.00 N ATOM 665 CA CYS A 47 2.577 6.048 8.637 1.00 0.00 C ATOM 666 C CYS A 47 1.147 6.249 8.143 1.00 0.00 C ATOM 667 O CYS A 47 0.301 6.784 8.858 1.00 0.00 O ATOM 668 CB CYS A 47 3.545 6.854 7.770 1.00 0.00 C ATOM 669 SG CYS A 47 3.994 6.041 6.202 1.00 0.00 S ATOM 0 H CYS A 47 3.396 4.328 7.762 1.00 0.00 H new ATOM 0 HA CYS A 47 2.640 6.401 9.666 1.00 0.00 H new ATOM 0 HB2 CYS A 47 3.097 7.823 7.549 1.00 0.00 H new ATOM 0 HB3 CYS A 47 4.454 7.045 8.341 1.00 0.00 H new ATOM 0 HG CYS A 47 3.501 4.838 6.180 1.00 0.00 H new ATOM 674 N GLY A 48 0.885 5.815 6.914 1.00 0.00 N ATOM 675 CA GLY A 48 -0.443 5.956 6.345 1.00 0.00 C ATOM 676 C GLY A 48 -0.480 6.943 5.195 1.00 0.00 C ATOM 677 O GLY A 48 -1.262 7.895 5.208 1.00 0.00 O ATOM 0 H GLY A 48 1.568 5.368 6.302 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -0.790 4.984 5.996 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -1.135 6.282 7.122 1.00 0.00 H new ATOM 681 N THR A 49 0.370 6.720 4.198 1.00 0.00 N ATOM 682 CA THR A 49 0.434 7.598 3.037 1.00 0.00 C ATOM 683 C THR A 49 -0.072 6.892 1.784 1.00 0.00 C ATOM 684 O THR A 49 0.058 5.676 1.651 1.00 0.00 O ATOM 685 CB THR A 49 1.870 8.096 2.787 1.00 0.00 C ATOM 686 OG1 THR A 49 1.867 9.124 1.791 1.00 0.00 O ATOM 687 CG2 THR A 49 2.769 6.953 2.340 1.00 0.00 C ATOM 0 H THR A 49 1.024 5.938 4.172 1.00 0.00 H new ATOM 0 HA THR A 49 -0.207 8.453 3.253 1.00 0.00 H new ATOM 0 HB THR A 49 2.258 8.499 3.722 1.00 0.00 H new ATOM 0 HG1 THR A 49 2.784 9.436 1.640 1.00 0.00 H new ATOM 0 HG21 THR A 49 3.778 7.329 2.170 1.00 0.00 H new ATOM 0 HG22 THR A 49 2.794 6.186 3.114 1.00 0.00 H new ATOM 0 HG23 THR A 49 2.381 6.525 1.416 1.00 0.00 H new ATOM 695 N ASN A 50 -0.648 7.663 0.868 1.00 0.00 N ATOM 696 CA ASN A 50 -1.174 7.111 -0.375 1.00 0.00 C ATOM 697 C ASN A 50 -0.071 6.424 -1.175 1.00 0.00 C ATOM 698 O ASN A 50 0.834 7.079 -1.695 1.00 0.00 O ATOM 699 CB ASN A 50 -1.817 8.215 -1.217 1.00 0.00 C ATOM 700 CG ASN A 50 -3.285 8.410 -0.890 1.00 0.00 C ATOM 701 OD1 ASN A 50 -3.657 9.353 -0.191 1.00 0.00 O ATOM 702 ND2 ASN A 50 -4.128 7.516 -1.394 1.00 0.00 N ATOM 0 H ASN A 50 -0.762 8.672 0.963 1.00 0.00 H new ATOM 0 HA ASN A 50 -1.931 6.369 -0.121 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -1.283 9.151 -1.053 1.00 0.00 H new ATOM 0 HB3 ASN A 50 -1.712 7.970 -2.274 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -5.128 7.595 -1.207 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -3.776 6.750 -1.968 1.00 0.00 H new ATOM 709 N LEU A 51 -0.152 5.101 -1.269 1.00 0.00 N ATOM 710 CA LEU A 51 0.839 4.325 -2.006 1.00 0.00 C ATOM 711 C LEU A 51 0.452 4.203 -3.476 1.00 0.00 C ATOM 712 O LEU A 51 1.049 3.428 -4.224 1.00 0.00 O ATOM 713 CB LEU A 51 0.987 2.933 -1.388 1.00 0.00 C ATOM 714 CG LEU A 51 1.217 2.890 0.123 1.00 0.00 C ATOM 715 CD1 LEU A 51 1.190 1.456 0.626 1.00 0.00 C ATOM 716 CD2 LEU A 51 2.537 3.558 0.480 1.00 0.00 C ATOM 0 H LEU A 51 -0.893 4.544 -0.844 1.00 0.00 H new ATOM 0 HA LEU A 51 1.794 4.847 -1.943 1.00 0.00 H new ATOM 0 HB2 LEU A 51 0.088 2.359 -1.615 1.00 0.00 H new ATOM 0 HB3 LEU A 51 1.820 2.427 -1.877 1.00 0.00 H new ATOM 0 HG LEU A 51 0.411 3.439 0.610 1.00 0.00 H new ATOM 0 HD11 LEU A 51 1.355 1.445 1.703 1.00 0.00 H new ATOM 0 HD12 LEU A 51 0.220 1.010 0.403 1.00 0.00 H new ATOM 0 HD13 LEU A 51 1.975 0.883 0.133 1.00 0.00 H new ATOM 0 HD21 LEU A 51 2.685 3.518 1.559 1.00 0.00 H new ATOM 0 HD22 LEU A 51 3.355 3.037 -0.018 1.00 0.00 H new ATOM 0 HD23 LEU A 51 2.518 4.598 0.154 1.00 0.00 H new ATOM 728 N LYS A 52 -0.550 4.974 -3.885 1.00 0.00 N ATOM 729 CA LYS A 52 -1.015 4.956 -5.266 1.00 0.00 C ATOM 730 C LYS A 52 0.150 5.129 -6.236 1.00 0.00 C ATOM 731 O LYS A 52 0.376 4.286 -7.104 1.00 0.00 O ATOM 732 CB LYS A 52 -2.049 6.062 -5.492 1.00 0.00 C ATOM 733 CG LYS A 52 -2.676 6.035 -6.875 1.00 0.00 C ATOM 734 CD LYS A 52 -3.970 6.831 -6.917 1.00 0.00 C ATOM 735 CE LYS A 52 -4.756 6.551 -8.188 1.00 0.00 C ATOM 736 NZ LYS A 52 -5.442 5.230 -8.137 1.00 0.00 N ATOM 0 H LYS A 52 -1.056 5.620 -3.279 1.00 0.00 H new ATOM 0 HA LYS A 52 -1.480 3.988 -5.453 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -2.836 5.970 -4.744 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -1.573 7.030 -5.337 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -1.973 6.443 -7.602 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -2.873 5.003 -7.166 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -4.580 6.582 -6.049 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -3.746 7.896 -6.854 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -5.495 7.338 -8.339 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -4.083 6.578 -9.045 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -6.073 5.135 -8.958 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -4.733 4.470 -8.155 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -6.000 5.162 -7.262 1.00 0.00 H new ATOM 750 N GLN A 53 0.886 6.224 -6.080 1.00 0.00 N ATOM 751 CA GLN A 53 2.028 6.505 -6.941 1.00 0.00 C ATOM 752 C GLN A 53 3.316 5.958 -6.334 1.00 0.00 C ATOM 753 O GLN A 53 4.080 5.258 -6.999 1.00 0.00 O ATOM 754 CB GLN A 53 2.160 8.011 -7.174 1.00 0.00 C ATOM 755 CG GLN A 53 1.210 8.549 -8.233 1.00 0.00 C ATOM 756 CD GLN A 53 1.545 9.967 -8.651 1.00 0.00 C ATOM 757 OE1 GLN A 53 2.694 10.399 -8.560 1.00 0.00 O ATOM 758 NE2 GLN A 53 0.539 10.701 -9.113 1.00 0.00 N ATOM 0 H GLN A 53 0.712 6.931 -5.366 1.00 0.00 H new ATOM 0 HA GLN A 53 1.860 6.010 -7.897 1.00 0.00 H new ATOM 0 HB2 GLN A 53 1.977 8.533 -6.235 1.00 0.00 H new ATOM 0 HB3 GLN A 53 3.185 8.236 -7.469 1.00 0.00 H new ATOM 0 HG2 GLN A 53 1.242 7.899 -9.108 1.00 0.00 H new ATOM 0 HG3 GLN A 53 0.190 8.519 -7.850 1.00 0.00 H new ATOM 0 HE21 GLN A 53 -0.398 10.303 -9.171 1.00 0.00 H new ATOM 0 HE22 GLN A 53 0.704 11.663 -9.409 1.00 0.00 H new ATOM 767 N LYS A 54 3.551 6.283 -5.068 1.00 0.00 N ATOM 768 CA LYS A 54 4.746 5.824 -4.369 1.00 0.00 C ATOM 769 C LYS A 54 4.919 4.316 -4.520 1.00 0.00 C ATOM 770 O LYS A 54 5.998 3.837 -4.866 1.00 0.00 O ATOM 771 CB LYS A 54 4.668 6.193 -2.886 1.00 0.00 C ATOM 772 CG LYS A 54 4.571 7.688 -2.635 1.00 0.00 C ATOM 773 CD LYS A 54 4.516 8.001 -1.149 1.00 0.00 C ATOM 774 CE LYS A 54 4.869 9.455 -0.873 1.00 0.00 C ATOM 775 NZ LYS A 54 6.262 9.777 -1.289 1.00 0.00 N ATOM 0 H LYS A 54 2.930 6.863 -4.504 1.00 0.00 H new ATOM 0 HA LYS A 54 5.609 6.318 -4.815 1.00 0.00 H new ATOM 0 HB2 LYS A 54 3.802 5.702 -2.443 1.00 0.00 H new ATOM 0 HB3 LYS A 54 5.550 5.804 -2.377 1.00 0.00 H new ATOM 0 HG2 LYS A 54 5.429 8.189 -3.082 1.00 0.00 H new ATOM 0 HG3 LYS A 54 3.681 8.083 -3.124 1.00 0.00 H new ATOM 0 HD2 LYS A 54 3.517 7.789 -0.768 1.00 0.00 H new ATOM 0 HD3 LYS A 54 5.206 7.350 -0.613 1.00 0.00 H new ATOM 0 HE2 LYS A 54 4.173 10.105 -1.403 1.00 0.00 H new ATOM 0 HE3 LYS A 54 4.751 9.662 0.191 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 6.599 10.606 -0.760 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 6.880 8.965 -1.091 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 6.281 9.985 -2.308 1.00 0.00 H new ATOM 789 N GLY A 55 3.848 3.573 -4.261 1.00 0.00 N ATOM 790 CA GLY A 55 3.903 2.127 -4.375 1.00 0.00 C ATOM 791 C GLY A 55 3.820 1.435 -3.029 1.00 0.00 C ATOM 792 O GLY A 55 3.992 2.068 -1.986 1.00 0.00 O ATOM 0 H GLY A 55 2.943 3.946 -3.974 1.00 0.00 H new ATOM 0 HA2 GLY A 55 3.084 1.784 -5.007 1.00 0.00 H new ATOM 0 HA3 GLY A 55 4.830 1.840 -4.871 1.00 0.00 H new ATOM 796 N HIS A 56 3.554 0.133 -3.049 1.00 0.00 N ATOM 797 CA HIS A 56 3.447 -0.645 -1.820 1.00 0.00 C ATOM 798 C HIS A 56 4.256 -1.934 -1.922 1.00 0.00 C ATOM 799 O HIS A 56 4.570 -2.398 -3.018 1.00 0.00 O ATOM 800 CB HIS A 56 1.983 -0.970 -1.523 1.00 0.00 C ATOM 801 CG HIS A 56 1.523 -2.264 -2.123 1.00 0.00 C ATOM 802 ND1 HIS A 56 0.983 -2.356 -3.389 1.00 0.00 N ATOM 803 CD2 HIS A 56 1.527 -3.522 -1.624 1.00 0.00 C ATOM 804 CE1 HIS A 56 0.672 -3.615 -3.641 1.00 0.00 C ATOM 805 NE2 HIS A 56 0.993 -4.343 -2.587 1.00 0.00 N ATOM 0 H HIS A 56 3.409 -0.406 -3.903 1.00 0.00 H new ATOM 0 HA HIS A 56 3.851 -0.047 -1.003 1.00 0.00 H new ATOM 0 HB2 HIS A 56 1.840 -1.008 -0.443 1.00 0.00 H new ATOM 0 HB3 HIS A 56 1.356 -0.161 -1.899 1.00 0.00 H new ATOM 0 HD2 HIS A 56 1.884 -3.824 -0.650 1.00 0.00 H new ATOM 0 HE1 HIS A 56 0.230 -3.986 -4.554 1.00 0.00 H new ATOM 0 HE2 HIS A 56 0.865 -5.351 -2.502 1.00 0.00 H new ATOM 814 N PHE A 57 4.592 -2.508 -0.771 1.00 0.00 N ATOM 815 CA PHE A 57 5.367 -3.743 -0.730 1.00 0.00 C ATOM 816 C PHE A 57 4.630 -4.821 0.059 1.00 0.00 C ATOM 817 O PHE A 57 3.651 -4.541 0.751 1.00 0.00 O ATOM 818 CB PHE A 57 6.741 -3.488 -0.107 1.00 0.00 C ATOM 819 CG PHE A 57 7.697 -2.786 -1.028 1.00 0.00 C ATOM 820 CD1 PHE A 57 7.521 -1.448 -1.342 1.00 0.00 C ATOM 821 CD2 PHE A 57 8.771 -3.464 -1.581 1.00 0.00 C ATOM 822 CE1 PHE A 57 8.398 -0.800 -2.191 1.00 0.00 C ATOM 823 CE2 PHE A 57 9.653 -2.821 -2.430 1.00 0.00 C ATOM 824 CZ PHE A 57 9.466 -1.487 -2.734 1.00 0.00 C ATOM 0 H PHE A 57 4.340 -2.138 0.145 1.00 0.00 H new ATOM 0 HA PHE A 57 5.500 -4.093 -1.754 1.00 0.00 H new ATOM 0 HB2 PHE A 57 6.616 -2.892 0.797 1.00 0.00 H new ATOM 0 HB3 PHE A 57 7.175 -4.440 0.197 1.00 0.00 H new ATOM 0 HD1 PHE A 57 6.689 -0.905 -0.918 1.00 0.00 H new ATOM 0 HD2 PHE A 57 8.921 -4.507 -1.346 1.00 0.00 H new ATOM 0 HE1 PHE A 57 8.248 0.243 -2.430 1.00 0.00 H new ATOM 0 HE2 PHE A 57 10.486 -3.361 -2.854 1.00 0.00 H new ATOM 0 HZ PHE A 57 10.154 -0.982 -3.396 1.00 0.00 H new ATOM 834 N PHE A 58 5.108 -6.057 -0.051 1.00 0.00 N ATOM 835 CA PHE A 58 4.494 -7.179 0.650 1.00 0.00 C ATOM 836 C PHE A 58 5.391 -7.667 1.784 1.00 0.00 C ATOM 837 O PHE A 58 6.458 -8.232 1.548 1.00 0.00 O ATOM 838 CB PHE A 58 4.215 -8.325 -0.324 1.00 0.00 C ATOM 839 CG PHE A 58 2.915 -8.182 -1.062 1.00 0.00 C ATOM 840 CD1 PHE A 58 1.718 -8.081 -0.370 1.00 0.00 C ATOM 841 CD2 PHE A 58 2.889 -8.149 -2.447 1.00 0.00 C ATOM 842 CE1 PHE A 58 0.520 -7.949 -1.046 1.00 0.00 C ATOM 843 CE2 PHE A 58 1.693 -8.017 -3.128 1.00 0.00 C ATOM 844 CZ PHE A 58 0.507 -7.918 -2.426 1.00 0.00 C ATOM 0 H PHE A 58 5.918 -6.306 -0.619 1.00 0.00 H new ATOM 0 HA PHE A 58 3.551 -6.837 1.077 1.00 0.00 H new ATOM 0 HB2 PHE A 58 5.029 -8.383 -1.046 1.00 0.00 H new ATOM 0 HB3 PHE A 58 4.209 -9.266 0.227 1.00 0.00 H new ATOM 0 HD1 PHE A 58 1.722 -8.106 0.710 1.00 0.00 H new ATOM 0 HD2 PHE A 58 3.813 -8.227 -3.001 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -0.406 -7.870 -0.495 1.00 0.00 H new ATOM 0 HE2 PHE A 58 1.686 -7.991 -4.208 1.00 0.00 H new ATOM 0 HZ PHE A 58 -0.429 -7.817 -2.956 1.00 0.00 H new ATOM 854 N VAL A 59 4.949 -7.443 3.018 1.00 0.00 N ATOM 855 CA VAL A 59 5.709 -7.860 4.190 1.00 0.00 C ATOM 856 C VAL A 59 4.789 -8.398 5.280 1.00 0.00 C ATOM 857 O VAL A 59 3.960 -7.668 5.822 1.00 0.00 O ATOM 858 CB VAL A 59 6.540 -6.696 4.763 1.00 0.00 C ATOM 859 CG1 VAL A 59 7.312 -7.146 5.994 1.00 0.00 C ATOM 860 CG2 VAL A 59 7.482 -6.143 3.705 1.00 0.00 C ATOM 0 H VAL A 59 4.068 -6.975 3.231 1.00 0.00 H new ATOM 0 HA VAL A 59 6.383 -8.653 3.864 1.00 0.00 H new ATOM 0 HB VAL A 59 5.859 -5.899 5.062 1.00 0.00 H new ATOM 0 HG11 VAL A 59 7.893 -6.311 6.385 1.00 0.00 H new ATOM 0 HG12 VAL A 59 6.613 -7.490 6.756 1.00 0.00 H new ATOM 0 HG13 VAL A 59 7.984 -7.961 5.724 1.00 0.00 H new ATOM 0 HG21 VAL A 59 8.061 -5.322 4.127 1.00 0.00 H new ATOM 0 HG22 VAL A 59 8.158 -6.931 3.373 1.00 0.00 H new ATOM 0 HG23 VAL A 59 6.903 -5.780 2.856 1.00 0.00 H new ATOM 870 N GLU A 60 4.942 -9.680 5.596 1.00 0.00 N ATOM 871 CA GLU A 60 4.123 -10.316 6.621 1.00 0.00 C ATOM 872 C GLU A 60 2.639 -10.197 6.285 1.00 0.00 C ATOM 873 O GLU A 60 1.812 -9.941 7.160 1.00 0.00 O ATOM 874 CB GLU A 60 4.399 -9.687 7.988 1.00 0.00 C ATOM 875 CG GLU A 60 5.847 -9.810 8.433 1.00 0.00 C ATOM 876 CD GLU A 60 6.207 -8.822 9.526 1.00 0.00 C ATOM 877 OE1 GLU A 60 6.559 -7.671 9.191 1.00 0.00 O ATOM 878 OE2 GLU A 60 6.139 -9.199 10.714 1.00 0.00 O ATOM 0 H GLU A 60 5.625 -10.298 5.157 1.00 0.00 H new ATOM 0 HA GLU A 60 4.386 -11.373 6.655 1.00 0.00 H new ATOM 0 HB2 GLU A 60 4.126 -8.632 7.955 1.00 0.00 H new ATOM 0 HB3 GLU A 60 3.758 -10.159 8.732 1.00 0.00 H new ATOM 0 HG2 GLU A 60 6.029 -10.824 8.790 1.00 0.00 H new ATOM 0 HG3 GLU A 60 6.501 -9.652 7.576 1.00 0.00 H new ATOM 885 N ASP A 61 2.311 -10.383 5.011 1.00 0.00 N ATOM 886 CA ASP A 61 0.928 -10.297 4.558 1.00 0.00 C ATOM 887 C ASP A 61 0.365 -8.899 4.793 1.00 0.00 C ATOM 888 O ASP A 61 -0.828 -8.736 5.049 1.00 0.00 O ATOM 889 CB ASP A 61 0.066 -11.335 5.279 1.00 0.00 C ATOM 890 CG ASP A 61 -1.320 -11.455 4.679 1.00 0.00 C ATOM 891 OD1 ASP A 61 -1.419 -11.708 3.460 1.00 0.00 O ATOM 892 OD2 ASP A 61 -2.307 -11.296 5.428 1.00 0.00 O ATOM 0 H ASP A 61 2.984 -10.594 4.274 1.00 0.00 H new ATOM 0 HA ASP A 61 0.910 -10.502 3.488 1.00 0.00 H new ATOM 0 HB2 ASP A 61 0.561 -12.305 5.239 1.00 0.00 H new ATOM 0 HB3 ASP A 61 -0.019 -11.064 6.331 1.00 0.00 H new ATOM 897 N GLN A 62 1.231 -7.895 4.706 1.00 0.00 N ATOM 898 CA GLN A 62 0.820 -6.512 4.911 1.00 0.00 C ATOM 899 C GLN A 62 1.360 -5.613 3.803 1.00 0.00 C ATOM 900 O GLN A 62 2.082 -6.071 2.916 1.00 0.00 O ATOM 901 CB GLN A 62 1.305 -6.010 6.273 1.00 0.00 C ATOM 902 CG GLN A 62 0.338 -6.304 7.408 1.00 0.00 C ATOM 903 CD GLN A 62 -0.643 -5.173 7.647 1.00 0.00 C ATOM 904 OE1 GLN A 62 -0.576 -4.481 8.663 1.00 0.00 O ATOM 905 NE2 GLN A 62 -1.562 -4.978 6.708 1.00 0.00 N ATOM 0 H GLN A 62 2.222 -8.014 4.495 1.00 0.00 H new ATOM 0 HA GLN A 62 -0.269 -6.476 4.885 1.00 0.00 H new ATOM 0 HB2 GLN A 62 2.268 -6.469 6.499 1.00 0.00 H new ATOM 0 HB3 GLN A 62 1.470 -4.934 6.217 1.00 0.00 H new ATOM 0 HG2 GLN A 62 -0.214 -7.217 7.183 1.00 0.00 H new ATOM 0 HG3 GLN A 62 0.902 -6.490 8.322 1.00 0.00 H new ATOM 0 HE21 GLN A 62 -1.581 -5.575 5.881 1.00 0.00 H new ATOM 0 HE22 GLN A 62 -2.248 -4.231 6.814 1.00 0.00 H new ATOM 914 N ILE A 63 1.006 -4.334 3.861 1.00 0.00 N ATOM 915 CA ILE A 63 1.456 -3.372 2.862 1.00 0.00 C ATOM 916 C ILE A 63 2.140 -2.177 3.519 1.00 0.00 C ATOM 917 O ILE A 63 1.709 -1.703 4.571 1.00 0.00 O ATOM 918 CB ILE A 63 0.285 -2.868 1.998 1.00 0.00 C ATOM 919 CG1 ILE A 63 -0.761 -2.175 2.873 1.00 0.00 C ATOM 920 CG2 ILE A 63 -0.340 -4.022 1.229 1.00 0.00 C ATOM 921 CD1 ILE A 63 -1.701 -1.279 2.096 1.00 0.00 C ATOM 0 H ILE A 63 0.409 -3.940 4.588 1.00 0.00 H new ATOM 0 HA ILE A 63 2.171 -3.891 2.223 1.00 0.00 H new ATOM 0 HB ILE A 63 0.668 -2.143 1.279 1.00 0.00 H new ATOM 0 HG12 ILE A 63 -1.344 -2.932 3.397 1.00 0.00 H new ATOM 0 HG13 ILE A 63 -0.252 -1.582 3.633 1.00 0.00 H new ATOM 0 HG21 ILE A 63 -1.166 -3.650 0.623 1.00 0.00 H new ATOM 0 HG22 ILE A 63 0.410 -4.476 0.581 1.00 0.00 H new ATOM 0 HG23 ILE A 63 -0.712 -4.768 1.931 1.00 0.00 H new ATOM 0 HD11 ILE A 63 -2.415 -0.821 2.780 1.00 0.00 H new ATOM 0 HD12 ILE A 63 -1.128 -0.499 1.594 1.00 0.00 H new ATOM 0 HD13 ILE A 63 -2.237 -1.871 1.354 1.00 0.00 H new ATOM 933 N TYR A 64 3.206 -1.694 2.892 1.00 0.00 N ATOM 934 CA TYR A 64 3.950 -0.555 3.415 1.00 0.00 C ATOM 935 C TYR A 64 4.558 0.266 2.282 1.00 0.00 C ATOM 936 O TYR A 64 4.612 -0.180 1.135 1.00 0.00 O ATOM 937 CB TYR A 64 5.052 -1.030 4.364 1.00 0.00 C ATOM 938 CG TYR A 64 4.556 -1.954 5.453 1.00 0.00 C ATOM 939 CD1 TYR A 64 4.012 -1.447 6.627 1.00 0.00 C ATOM 940 CD2 TYR A 64 4.633 -3.334 5.309 1.00 0.00 C ATOM 941 CE1 TYR A 64 3.558 -2.287 7.625 1.00 0.00 C ATOM 942 CE2 TYR A 64 4.180 -4.182 6.301 1.00 0.00 C ATOM 943 CZ TYR A 64 3.644 -3.654 7.457 1.00 0.00 C ATOM 944 OH TYR A 64 3.193 -4.495 8.449 1.00 0.00 O ATOM 0 H TYR A 64 3.575 -2.074 2.020 1.00 0.00 H new ATOM 0 HA TYR A 64 3.254 0.078 3.965 1.00 0.00 H new ATOM 0 HB2 TYR A 64 5.821 -1.543 3.786 1.00 0.00 H new ATOM 0 HB3 TYR A 64 5.524 -0.161 4.823 1.00 0.00 H new ATOM 0 HD1 TYR A 64 3.943 -0.378 6.761 1.00 0.00 H new ATOM 0 HD2 TYR A 64 5.054 -3.751 4.406 1.00 0.00 H new ATOM 0 HE1 TYR A 64 3.138 -1.876 8.531 1.00 0.00 H new ATOM 0 HE2 TYR A 64 4.245 -5.252 6.172 1.00 0.00 H new ATOM 0 HH TYR A 64 3.325 -5.426 8.173 1.00 0.00 H new ATOM 954 N CYS A 65 5.016 1.469 2.611 1.00 0.00 N ATOM 955 CA CYS A 65 5.622 2.354 1.624 1.00 0.00 C ATOM 956 C CYS A 65 7.075 1.968 1.365 1.00 0.00 C ATOM 957 O CYS A 65 7.789 1.552 2.277 1.00 0.00 O ATOM 958 CB CYS A 65 5.545 3.807 2.096 1.00 0.00 C ATOM 959 SG CYS A 65 6.395 4.121 3.677 1.00 0.00 S ATOM 0 H CYS A 65 4.979 1.854 3.555 1.00 0.00 H new ATOM 0 HA CYS A 65 5.066 2.252 0.692 1.00 0.00 H new ATOM 0 HB2 CYS A 65 5.977 4.450 1.329 1.00 0.00 H new ATOM 0 HB3 CYS A 65 4.497 4.090 2.196 1.00 0.00 H new ATOM 0 HG CYS A 65 5.600 4.768 4.476 1.00 0.00 H new ATOM 964 N GLU A 66 7.505 2.107 0.115 1.00 0.00 N ATOM 965 CA GLU A 66 8.873 1.772 -0.264 1.00 0.00 C ATOM 966 C GLU A 66 9.848 2.116 0.859 1.00 0.00 C ATOM 967 O GLU A 66 10.724 1.322 1.200 1.00 0.00 O ATOM 968 CB GLU A 66 9.268 2.514 -1.543 1.00 0.00 C ATOM 969 CG GLU A 66 10.684 2.215 -2.006 1.00 0.00 C ATOM 970 CD GLU A 66 11.046 2.949 -3.283 1.00 0.00 C ATOM 971 OE1 GLU A 66 11.538 4.093 -3.189 1.00 0.00 O ATOM 972 OE2 GLU A 66 10.839 2.380 -4.375 1.00 0.00 O ATOM 0 H GLU A 66 6.926 2.449 -0.652 1.00 0.00 H new ATOM 0 HA GLU A 66 8.920 0.698 -0.447 1.00 0.00 H new ATOM 0 HB2 GLU A 66 8.571 2.248 -2.338 1.00 0.00 H new ATOM 0 HB3 GLU A 66 9.168 3.587 -1.377 1.00 0.00 H new ATOM 0 HG2 GLU A 66 11.386 2.493 -1.220 1.00 0.00 H new ATOM 0 HG3 GLU A 66 10.792 1.142 -2.165 1.00 0.00 H new ATOM 979 N LYS A 67 9.689 3.306 1.428 1.00 0.00 N ATOM 980 CA LYS A 67 10.553 3.757 2.513 1.00 0.00 C ATOM 981 C LYS A 67 10.572 2.742 3.651 1.00 0.00 C ATOM 982 O LYS A 67 11.609 2.149 3.950 1.00 0.00 O ATOM 983 CB LYS A 67 10.083 5.117 3.035 1.00 0.00 C ATOM 984 CG LYS A 67 10.790 5.557 4.305 1.00 0.00 C ATOM 985 CD LYS A 67 9.910 6.469 5.144 1.00 0.00 C ATOM 986 CE LYS A 67 9.999 7.914 4.678 1.00 0.00 C ATOM 987 NZ LYS A 67 11.322 8.519 4.995 1.00 0.00 N ATOM 0 H LYS A 67 8.970 3.976 1.156 1.00 0.00 H new ATOM 0 HA LYS A 67 11.565 3.856 2.121 1.00 0.00 H new ATOM 0 HB2 LYS A 67 10.242 5.868 2.262 1.00 0.00 H new ATOM 0 HB3 LYS A 67 9.010 5.074 3.222 1.00 0.00 H new ATOM 0 HG2 LYS A 67 11.069 4.681 4.890 1.00 0.00 H new ATOM 0 HG3 LYS A 67 11.713 6.076 4.048 1.00 0.00 H new ATOM 0 HD2 LYS A 67 8.875 6.131 5.087 1.00 0.00 H new ATOM 0 HD3 LYS A 67 10.210 6.404 6.190 1.00 0.00 H new ATOM 0 HE2 LYS A 67 9.827 7.960 3.603 1.00 0.00 H new ATOM 0 HE3 LYS A 67 9.210 8.498 5.152 1.00 0.00 H new ATOM 0 HZ1 LYS A 67 11.246 9.556 4.966 1.00 0.00 H new ATOM 0 HZ2 LYS A 67 11.622 8.220 5.945 1.00 0.00 H new ATOM 0 HZ3 LYS A 67 12.024 8.204 4.296 1.00 0.00 H new ATOM 1001 N HIS A 68 9.419 2.547 4.283 1.00 0.00 N ATOM 1002 CA HIS A 68 9.303 1.602 5.388 1.00 0.00 C ATOM 1003 C HIS A 68 9.642 0.186 4.930 1.00 0.00 C ATOM 1004 O HIS A 68 10.511 -0.471 5.503 1.00 0.00 O ATOM 1005 CB HIS A 68 7.890 1.637 5.971 1.00 0.00 C ATOM 1006 CG HIS A 68 7.676 2.746 6.955 1.00 0.00 C ATOM 1007 ND1 HIS A 68 6.618 3.627 6.876 1.00 0.00 N ATOM 1008 CD2 HIS A 68 8.390 3.114 8.044 1.00 0.00 C ATOM 1009 CE1 HIS A 68 6.692 4.490 7.874 1.00 0.00 C ATOM 1010 NE2 HIS A 68 7.758 4.200 8.598 1.00 0.00 N ATOM 0 H HIS A 68 8.552 3.031 4.049 1.00 0.00 H new ATOM 0 HA HIS A 68 10.014 1.895 6.160 1.00 0.00 H new ATOM 0 HB2 HIS A 68 7.172 1.741 5.157 1.00 0.00 H new ATOM 0 HB3 HIS A 68 7.683 0.684 6.459 1.00 0.00 H new ATOM 0 HD1 HIS A 68 5.892 3.614 6.160 1.00 0.00 H new ATOM 0 HD2 HIS A 68 9.290 2.641 8.410 1.00 0.00 H new ATOM 0 HE1 HIS A 68 5.999 5.296 8.065 1.00 0.00 H new ATOM 1018 N ALA A 69 8.950 -0.277 3.895 1.00 0.00 N ATOM 1019 CA ALA A 69 9.178 -1.614 3.359 1.00 0.00 C ATOM 1020 C ALA A 69 10.645 -2.010 3.481 1.00 0.00 C ATOM 1021 O ALA A 69 10.969 -3.077 4.003 1.00 0.00 O ATOM 1022 CB ALA A 69 8.728 -1.684 1.907 1.00 0.00 C ATOM 0 H ALA A 69 8.226 0.254 3.410 1.00 0.00 H new ATOM 0 HA ALA A 69 8.589 -2.320 3.944 1.00 0.00 H new ATOM 0 HB1 ALA A 69 8.904 -2.687 1.520 1.00 0.00 H new ATOM 0 HB2 ALA A 69 7.665 -1.452 1.844 1.00 0.00 H new ATOM 0 HB3 ALA A 69 9.292 -0.963 1.316 1.00 0.00 H new ATOM 1028 N ARG A 70 11.529 -1.145 2.995 1.00 0.00 N ATOM 1029 CA ARG A 70 12.963 -1.406 3.048 1.00 0.00 C ATOM 1030 C ARG A 70 13.418 -1.657 4.482 1.00 0.00 C ATOM 1031 O ARG A 70 14.126 -2.624 4.759 1.00 0.00 O ATOM 1032 CB ARG A 70 13.740 -0.230 2.453 1.00 0.00 C ATOM 1033 CG ARG A 70 13.611 -0.116 0.943 1.00 0.00 C ATOM 1034 CD ARG A 70 14.422 1.051 0.401 1.00 0.00 C ATOM 1035 NE ARG A 70 13.648 2.289 0.374 1.00 0.00 N ATOM 1036 CZ ARG A 70 14.144 3.473 0.718 1.00 0.00 C ATOM 1037 NH1 ARG A 70 15.405 3.577 1.113 1.00 0.00 N ATOM 1038 NH2 ARG A 70 13.377 4.554 0.668 1.00 0.00 N ATOM 0 H ARG A 70 11.278 -0.257 2.560 1.00 0.00 H new ATOM 0 HA ARG A 70 13.165 -2.301 2.460 1.00 0.00 H new ATOM 0 HB2 ARG A 70 13.388 0.695 2.910 1.00 0.00 H new ATOM 0 HB3 ARG A 70 14.794 -0.333 2.712 1.00 0.00 H new ATOM 0 HG2 ARG A 70 13.948 -1.042 0.477 1.00 0.00 H new ATOM 0 HG3 ARG A 70 12.562 0.013 0.675 1.00 0.00 H new ATOM 0 HD2 ARG A 70 15.310 1.192 1.017 1.00 0.00 H new ATOM 0 HD3 ARG A 70 14.766 0.817 -0.606 1.00 0.00 H new ATOM 0 HE ARG A 70 12.674 2.242 0.075 1.00 0.00 H new ATOM 0 HH11 ARG A 70 15.997 2.747 1.153 1.00 0.00 H new ATOM 0 HH12 ARG A 70 15.784 4.487 1.377 1.00 0.00 H new ATOM 0 HH21 ARG A 70 12.406 4.477 0.365 1.00 0.00 H new ATOM 0 HH22 ARG A 70 13.758 5.462 0.932 1.00 0.00 H new ATOM 1052 N GLU A 71 13.005 -0.777 5.390 1.00 0.00 N ATOM 1053 CA GLU A 71 13.372 -0.903 6.796 1.00 0.00 C ATOM 1054 C GLU A 71 12.932 -2.254 7.354 1.00 0.00 C ATOM 1055 O GLU A 71 13.657 -2.886 8.123 1.00 0.00 O ATOM 1056 CB GLU A 71 12.744 0.228 7.613 1.00 0.00 C ATOM 1057 CG GLU A 71 13.186 1.614 7.174 1.00 0.00 C ATOM 1058 CD GLU A 71 12.334 2.715 7.775 1.00 0.00 C ATOM 1059 OE1 GLU A 71 12.406 2.916 9.005 1.00 0.00 O ATOM 1060 OE2 GLU A 71 11.595 3.375 7.015 1.00 0.00 O ATOM 0 H GLU A 71 12.417 0.029 5.177 1.00 0.00 H new ATOM 0 HA GLU A 71 14.457 -0.835 6.870 1.00 0.00 H new ATOM 0 HB2 GLU A 71 11.659 0.161 7.537 1.00 0.00 H new ATOM 0 HB3 GLU A 71 12.999 0.090 8.664 1.00 0.00 H new ATOM 0 HG2 GLU A 71 14.226 1.767 7.461 1.00 0.00 H new ATOM 0 HG3 GLU A 71 13.142 1.678 6.087 1.00 0.00 H new ATOM 1067 N ARG A 72 11.739 -2.689 6.962 1.00 0.00 N ATOM 1068 CA ARG A 72 11.201 -3.963 7.425 1.00 0.00 C ATOM 1069 C ARG A 72 12.026 -5.128 6.888 1.00 0.00 C ATOM 1070 O ARG A 72 12.421 -6.021 7.638 1.00 0.00 O ATOM 1071 CB ARG A 72 9.742 -4.113 6.988 1.00 0.00 C ATOM 1072 CG ARG A 72 8.776 -3.253 7.786 1.00 0.00 C ATOM 1073 CD ARG A 72 7.351 -3.774 7.682 1.00 0.00 C ATOM 1074 NE ARG A 72 6.512 -3.293 8.777 1.00 0.00 N ATOM 1075 CZ ARG A 72 6.413 -3.907 9.951 1.00 0.00 C ATOM 1076 NH1 ARG A 72 7.097 -5.019 10.181 1.00 0.00 N ATOM 1077 NH2 ARG A 72 5.628 -3.408 10.897 1.00 0.00 N ATOM 0 H ARG A 72 11.127 -2.179 6.325 1.00 0.00 H new ATOM 0 HA ARG A 72 11.251 -3.976 8.514 1.00 0.00 H new ATOM 0 HB2 ARG A 72 9.659 -3.854 5.933 1.00 0.00 H new ATOM 0 HB3 ARG A 72 9.449 -5.158 7.083 1.00 0.00 H new ATOM 0 HG2 ARG A 72 9.082 -3.234 8.832 1.00 0.00 H new ATOM 0 HG3 ARG A 72 8.817 -2.226 7.423 1.00 0.00 H new ATOM 0 HD2 ARG A 72 6.920 -3.463 6.731 1.00 0.00 H new ATOM 0 HD3 ARG A 72 7.362 -4.864 7.685 1.00 0.00 H new ATOM 0 HE ARG A 72 5.973 -2.439 8.632 1.00 0.00 H new ATOM 0 HH11 ARG A 72 7.701 -5.405 9.456 1.00 0.00 H new ATOM 0 HH12 ARG A 72 7.019 -5.488 11.083 1.00 0.00 H new ATOM 0 HH21 ARG A 72 5.100 -2.553 10.723 1.00 0.00 H new ATOM 0 HH22 ARG A 72 5.552 -3.880 11.798 1.00 0.00 H new ATOM 1091 N VAL A 73 12.283 -5.114 5.584 1.00 0.00 N ATOM 1092 CA VAL A 73 13.062 -6.169 4.946 1.00 0.00 C ATOM 1093 C VAL A 73 14.483 -6.213 5.498 1.00 0.00 C ATOM 1094 O VAL A 73 14.931 -7.241 6.005 1.00 0.00 O ATOM 1095 CB VAL A 73 13.122 -5.977 3.419 1.00 0.00 C ATOM 1096 CG1 VAL A 73 13.997 -7.045 2.781 1.00 0.00 C ATOM 1097 CG2 VAL A 73 11.722 -5.999 2.825 1.00 0.00 C ATOM 0 H VAL A 73 11.963 -4.383 4.948 1.00 0.00 H new ATOM 0 HA VAL A 73 12.560 -7.111 5.167 1.00 0.00 H new ATOM 0 HB VAL A 73 13.566 -5.004 3.209 1.00 0.00 H new ATOM 0 HG11 VAL A 73 14.028 -6.893 1.702 1.00 0.00 H new ATOM 0 HG12 VAL A 73 15.007 -6.978 3.186 1.00 0.00 H new ATOM 0 HG13 VAL A 73 13.584 -8.030 2.997 1.00 0.00 H new ATOM 0 HG21 VAL A 73 11.783 -5.862 1.745 1.00 0.00 H new ATOM 0 HG22 VAL A 73 11.249 -6.957 3.043 1.00 0.00 H new ATOM 0 HG23 VAL A 73 11.129 -5.194 3.260 1.00 0.00 H new