USER MOD reduce.3.24.130724 H: found=0, std=0, add=431, rem=0, adj=6 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 : S 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : S 15 LYS NZ :NH3+ 147:sc= 1.79 (180deg=-0.232) USER MOD Single : S 17 ASN : amide:sc= -1.03 K(o=-1,f=-1.7) USER MOD Single : S 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : S 31 TYR OH : rot 180:sc= 0 USER MOD Single : S 32 ASN : amide:sc= 0.411 X(o=0.41,f=0) USER MOD Single : S 33 MET CE :methyl -157:sc= -0.741 (180deg=-1.68) USER MOD Single : S 44 GLN : amide:sc= -2.96! C(o=-3!,f=-4.7!) USER MOD Single : S 47 HIS : no HD1:sc= -0.302 K(o=-0.3,f=-1.9) USER MOD Single : S 50 SER OG : rot 180:sc= 0.0337 USER MOD Single : S 59 HIS : no HE2:sc= -3.62 K(o=-3.6,f=-5.7!) USER MOD Single : S 63 SER OG : rot -170:sc= 0 USER MOD Single : S 65 ASN : amide:sc= 0.762 K(o=0.76,f=-0.05) USER MOD ----------------------------------------------------------------- ATOM 205 N MET S 13 0.355 7.167 -7.523 1.00 0.00 N ATOM 206 CA MET S 13 1.187 6.204 -8.245 1.00 0.00 C ATOM 207 C MET S 13 2.290 5.628 -7.341 1.00 0.00 C ATOM 208 O MET S 13 2.405 4.422 -7.160 1.00 0.00 O ATOM 209 CB MET S 13 1.784 6.850 -9.507 1.00 0.00 C ATOM 210 CG MET S 13 0.731 7.113 -10.590 1.00 0.00 C ATOM 211 SD MET S 13 1.500 7.752 -12.092 1.00 0.00 S ATOM 212 CE MET S 13 0.506 6.875 -13.314 1.00 0.00 C ATOM 0 HA MET S 13 0.553 5.373 -8.553 1.00 0.00 H new ATOM 0 HB2 MET S 13 2.264 7.790 -9.237 1.00 0.00 H new ATOM 0 HB3 MET S 13 2.560 6.200 -9.911 1.00 0.00 H new ATOM 0 HG2 MET S 13 0.196 6.190 -10.815 1.00 0.00 H new ATOM 0 HG3 MET S 13 -0.005 7.827 -10.221 1.00 0.00 H new ATOM 0 HE1 MET S 13 0.839 7.146 -14.316 1.00 0.00 H new ATOM 0 HE2 MET S 13 0.620 5.800 -13.172 1.00 0.00 H new ATOM 0 HE3 MET S 13 -0.542 7.148 -13.194 1.00 0.00 H new ATOM 222 N ASP S 14 3.065 6.554 -6.742 1.00 0.00 N ATOM 223 CA ASP S 14 4.111 6.099 -5.813 1.00 0.00 C ATOM 224 C ASP S 14 3.517 5.228 -4.679 1.00 0.00 C ATOM 225 O ASP S 14 4.064 4.221 -4.256 1.00 0.00 O ATOM 226 CB ASP S 14 4.939 7.281 -5.268 1.00 0.00 C ATOM 227 CG ASP S 14 4.082 8.431 -4.727 1.00 0.00 C ATOM 228 OD1 ASP S 14 3.946 9.478 -5.278 1.00 0.00 O ATOM 229 OD2 ASP S 14 3.512 8.136 -3.546 1.00 0.00 O ATOM 0 H ASP S 14 2.994 7.563 -6.874 1.00 0.00 H new ATOM 0 HA ASP S 14 4.799 5.466 -6.373 1.00 0.00 H new ATOM 0 HB2 ASP S 14 5.592 6.921 -4.473 1.00 0.00 H new ATOM 0 HB3 ASP S 14 5.582 7.660 -6.062 1.00 0.00 H new ATOM 235 N LYS S 15 2.332 5.653 -4.232 1.00 0.00 N ATOM 236 CA LYS S 15 1.656 4.918 -3.174 1.00 0.00 C ATOM 237 C LYS S 15 1.109 3.551 -3.674 1.00 0.00 C ATOM 238 O LYS S 15 1.004 2.590 -2.916 1.00 0.00 O ATOM 239 CB LYS S 15 0.602 5.885 -2.611 1.00 0.00 C ATOM 240 CG LYS S 15 1.192 6.779 -1.501 1.00 0.00 C ATOM 241 CD LYS S 15 0.511 8.148 -1.365 1.00 0.00 C ATOM 242 CE LYS S 15 -0.932 8.093 -0.861 1.00 0.00 C ATOM 243 NZ LYS S 15 -0.993 8.015 0.595 1.00 0.00 N ATOM 0 H LYS S 15 1.838 6.476 -4.576 1.00 0.00 H new ATOM 0 HA LYS S 15 2.330 4.618 -2.371 1.00 0.00 H new ATOM 0 HB2 LYS S 15 0.213 6.510 -3.415 1.00 0.00 H new ATOM 0 HB3 LYS S 15 -0.239 5.317 -2.214 1.00 0.00 H new ATOM 0 HG2 LYS S 15 1.118 6.253 -0.549 1.00 0.00 H new ATOM 0 HG3 LYS S 15 2.253 6.932 -1.699 1.00 0.00 H new ATOM 0 HD2 LYS S 15 1.097 8.765 -0.683 1.00 0.00 H new ATOM 0 HD3 LYS S 15 0.525 8.644 -2.335 1.00 0.00 H new ATOM 0 HE2 LYS S 15 -1.470 8.978 -1.201 1.00 0.00 H new ATOM 0 HE3 LYS S 15 -1.436 7.228 -1.293 1.00 0.00 H new ATOM 0 HZ1 LYS S 15 -1.839 8.515 0.934 1.00 0.00 H new ATOM 0 HZ2 LYS S 15 -1.039 7.018 0.888 1.00 0.00 H new ATOM 0 HZ3 LYS S 15 -0.144 8.456 1.002 1.00 0.00 H new ATOM 257 N VAL S 16 0.794 3.496 -4.979 1.00 0.00 N ATOM 258 CA VAL S 16 0.202 2.310 -5.583 1.00 0.00 C ATOM 259 C VAL S 16 1.281 1.225 -5.699 1.00 0.00 C ATOM 260 O VAL S 16 1.045 0.060 -5.411 1.00 0.00 O ATOM 261 CB VAL S 16 -0.526 2.664 -6.913 1.00 0.00 C ATOM 262 CG1 VAL S 16 0.224 2.296 -8.206 1.00 0.00 C ATOM 263 CG2 VAL S 16 -1.943 2.075 -6.952 1.00 0.00 C ATOM 0 H VAL S 16 0.944 4.266 -5.630 1.00 0.00 H new ATOM 0 HA VAL S 16 -0.586 1.900 -4.951 1.00 0.00 H new ATOM 0 HB VAL S 16 -0.567 3.753 -6.899 1.00 0.00 H new ATOM 0 HG11 VAL S 16 -0.374 2.587 -9.069 1.00 0.00 H new ATOM 0 HG12 VAL S 16 1.180 2.819 -8.234 1.00 0.00 H new ATOM 0 HG13 VAL S 16 0.399 1.220 -8.232 1.00 0.00 H new ATOM 0 HG21 VAL S 16 -2.422 2.342 -7.894 1.00 0.00 H new ATOM 0 HG22 VAL S 16 -1.888 0.990 -6.867 1.00 0.00 H new ATOM 0 HG23 VAL S 16 -2.526 2.475 -6.123 1.00 0.00 H new ATOM 273 N ASN S 17 2.498 1.674 -6.079 1.00 0.00 N ATOM 274 CA ASN S 17 3.584 0.698 -6.201 1.00 0.00 C ATOM 275 C ASN S 17 3.870 0.018 -4.845 1.00 0.00 C ATOM 276 O ASN S 17 4.167 -1.168 -4.754 1.00 0.00 O ATOM 277 CB ASN S 17 4.837 1.301 -6.879 1.00 0.00 C ATOM 278 CG ASN S 17 5.792 2.112 -5.983 1.00 0.00 C ATOM 279 OD1 ASN S 17 5.926 3.318 -6.118 1.00 0.00 O ATOM 280 ND2 ASN S 17 6.492 1.382 -5.103 1.00 0.00 N ATOM 0 H ASN S 17 2.737 2.642 -6.293 1.00 0.00 H new ATOM 0 HA ASN S 17 3.257 -0.094 -6.875 1.00 0.00 H new ATOM 0 HB2 ASN S 17 5.404 0.486 -7.329 1.00 0.00 H new ATOM 0 HB3 ASN S 17 4.505 1.946 -7.692 1.00 0.00 H new ATOM 0 HD21 ASN S 17 7.181 1.832 -4.500 1.00 0.00 H new ATOM 0 HD22 ASN S 17 6.336 0.376 -5.036 1.00 0.00 H new ATOM 287 N VAL S 18 3.737 0.846 -3.791 1.00 0.00 N ATOM 288 CA VAL S 18 3.970 0.337 -2.446 1.00 0.00 C ATOM 289 C VAL S 18 2.859 -0.665 -2.060 1.00 0.00 C ATOM 290 O VAL S 18 3.101 -1.711 -1.466 1.00 0.00 O ATOM 291 CB VAL S 18 4.085 1.527 -1.472 1.00 0.00 C ATOM 292 CG1 VAL S 18 4.324 1.059 -0.035 1.00 0.00 C ATOM 293 CG2 VAL S 18 5.225 2.474 -1.873 1.00 0.00 C ATOM 0 H VAL S 18 3.479 1.831 -3.848 1.00 0.00 H new ATOM 0 HA VAL S 18 4.909 -0.215 -2.397 1.00 0.00 H new ATOM 0 HB VAL S 18 3.135 2.058 -1.525 1.00 0.00 H new ATOM 0 HG11 VAL S 18 4.400 1.925 0.622 1.00 0.00 H new ATOM 0 HG12 VAL S 18 3.493 0.431 0.286 1.00 0.00 H new ATOM 0 HG13 VAL S 18 5.250 0.486 0.012 1.00 0.00 H new ATOM 0 HG21 VAL S 18 5.277 3.301 -1.165 1.00 0.00 H new ATOM 0 HG22 VAL S 18 6.170 1.930 -1.866 1.00 0.00 H new ATOM 0 HG23 VAL S 18 5.039 2.864 -2.874 1.00 0.00 H new ATOM 303 N ASP S 19 1.625 -0.294 -2.462 1.00 0.00 N ATOM 304 CA ASP S 19 0.479 -1.166 -2.215 1.00 0.00 C ATOM 305 C ASP S 19 0.655 -2.539 -2.903 1.00 0.00 C ATOM 306 O ASP S 19 0.357 -3.569 -2.314 1.00 0.00 O ATOM 307 CB ASP S 19 -0.840 -0.409 -2.531 1.00 0.00 C ATOM 308 CG ASP S 19 -1.794 -1.039 -3.560 1.00 0.00 C ATOM 309 OD1 ASP S 19 -2.894 -1.400 -3.284 1.00 0.00 O ATOM 310 OD2 ASP S 19 -1.252 -1.177 -4.779 1.00 0.00 O ATOM 0 H ASP S 19 1.409 0.579 -2.944 1.00 0.00 H new ATOM 0 HA ASP S 19 0.416 -1.420 -1.157 1.00 0.00 H new ATOM 0 HB2 ASP S 19 -1.388 -0.285 -1.597 1.00 0.00 H new ATOM 0 HB3 ASP S 19 -0.579 0.589 -2.882 1.00 0.00 H new ATOM 316 N LEU S 20 1.162 -2.499 -4.146 1.00 0.00 N ATOM 317 CA LEU S 20 1.462 -3.715 -4.902 1.00 0.00 C ATOM 318 C LEU S 20 2.373 -4.655 -4.087 1.00 0.00 C ATOM 319 O LEU S 20 2.070 -5.828 -3.881 1.00 0.00 O ATOM 320 CB LEU S 20 2.020 -3.277 -6.274 1.00 0.00 C ATOM 321 CG LEU S 20 2.889 -4.263 -7.085 1.00 0.00 C ATOM 322 CD1 LEU S 20 4.368 -4.247 -6.663 1.00 0.00 C ATOM 323 CD2 LEU S 20 2.323 -5.689 -7.153 1.00 0.00 C ATOM 0 H LEU S 20 1.371 -1.634 -4.645 1.00 0.00 H new ATOM 0 HA LEU S 20 0.572 -4.317 -5.089 1.00 0.00 H new ATOM 0 HB2 LEU S 20 1.172 -2.997 -6.899 1.00 0.00 H new ATOM 0 HB3 LEU S 20 2.610 -2.374 -6.115 1.00 0.00 H new ATOM 0 HG LEU S 20 2.848 -3.885 -8.106 1.00 0.00 H new ATOM 0 HD11 LEU S 20 4.927 -4.960 -7.269 1.00 0.00 H new ATOM 0 HD12 LEU S 20 4.777 -3.247 -6.809 1.00 0.00 H new ATOM 0 HD13 LEU S 20 4.449 -4.522 -5.611 1.00 0.00 H new ATOM 0 HD21 LEU S 20 2.992 -6.318 -7.740 1.00 0.00 H new ATOM 0 HD22 LEU S 20 2.235 -6.094 -6.145 1.00 0.00 H new ATOM 0 HD23 LEU S 20 1.340 -5.668 -7.623 1.00 0.00 H new ATOM 335 N ALA S 21 3.475 -4.061 -3.590 1.00 0.00 N ATOM 336 CA ALA S 21 4.412 -4.859 -2.800 1.00 0.00 C ATOM 337 C ALA S 21 3.720 -5.477 -1.567 1.00 0.00 C ATOM 338 O ALA S 21 3.854 -6.661 -1.276 1.00 0.00 O ATOM 339 CB ALA S 21 5.610 -3.994 -2.394 1.00 0.00 C ATOM 0 H ALA S 21 3.725 -3.080 -3.716 1.00 0.00 H new ATOM 0 HA ALA S 21 4.771 -5.687 -3.411 1.00 0.00 H new ATOM 0 HB1 ALA S 21 6.307 -4.591 -1.805 1.00 0.00 H new ATOM 0 HB2 ALA S 21 6.113 -3.626 -3.288 1.00 0.00 H new ATOM 0 HB3 ALA S 21 5.264 -3.149 -1.799 1.00 0.00 H new ATOM 345 N ALA S 22 2.943 -4.606 -0.890 1.00 0.00 N ATOM 346 CA ALA S 22 2.207 -5.015 0.304 1.00 0.00 C ATOM 347 C ALA S 22 1.267 -6.216 0.027 1.00 0.00 C ATOM 348 O ALA S 22 1.192 -7.173 0.792 1.00 0.00 O ATOM 349 CB ALA S 22 1.451 -3.811 0.869 1.00 0.00 C ATOM 0 H ALA S 22 2.816 -3.629 -1.153 1.00 0.00 H new ATOM 0 HA ALA S 22 2.919 -5.364 1.052 1.00 0.00 H new ATOM 0 HB1 ALA S 22 0.901 -4.113 1.760 1.00 0.00 H new ATOM 0 HB2 ALA S 22 2.160 -3.025 1.129 1.00 0.00 H new ATOM 0 HB3 ALA S 22 0.753 -3.436 0.121 1.00 0.00 H new ATOM 355 N ALA S 23 0.574 -6.128 -1.125 1.00 0.00 N ATOM 356 CA ALA S 23 -0.323 -7.203 -1.544 1.00 0.00 C ATOM 357 C ALA S 23 0.442 -8.527 -1.704 1.00 0.00 C ATOM 358 O ALA S 23 0.011 -9.594 -1.282 1.00 0.00 O ATOM 359 CB ALA S 23 -1.017 -6.820 -2.859 1.00 0.00 C ATOM 0 H ALA S 23 0.621 -5.336 -1.766 1.00 0.00 H new ATOM 0 HA ALA S 23 -1.079 -7.345 -0.772 1.00 0.00 H new ATOM 0 HB1 ALA S 23 -1.684 -7.625 -3.166 1.00 0.00 H new ATOM 0 HB2 ALA S 23 -1.594 -5.907 -2.713 1.00 0.00 H new ATOM 0 HB3 ALA S 23 -0.266 -6.656 -3.632 1.00 0.00 H new ATOM 365 N GLY S 24 1.633 -8.362 -2.305 1.00 0.00 N ATOM 366 CA GLY S 24 2.530 -9.491 -2.492 1.00 0.00 C ATOM 367 C GLY S 24 2.850 -10.237 -1.183 1.00 0.00 C ATOM 368 O GLY S 24 3.052 -11.448 -1.189 1.00 0.00 O ATOM 0 H GLY S 24 1.983 -7.472 -2.660 1.00 0.00 H new ATOM 0 HA2 GLY S 24 2.082 -10.189 -3.200 1.00 0.00 H new ATOM 0 HA3 GLY S 24 3.460 -9.138 -2.938 1.00 0.00 H new ATOM 372 N VAL S 25 2.880 -9.465 -0.080 1.00 0.00 N ATOM 373 CA VAL S 25 3.164 -10.057 1.228 1.00 0.00 C ATOM 374 C VAL S 25 1.963 -10.881 1.709 1.00 0.00 C ATOM 375 O VAL S 25 2.098 -11.964 2.263 1.00 0.00 O ATOM 376 CB VAL S 25 3.503 -8.977 2.274 1.00 0.00 C ATOM 377 CG1 VAL S 25 4.254 -9.571 3.483 1.00 0.00 C ATOM 378 CG2 VAL S 25 4.284 -7.828 1.639 1.00 0.00 C ATOM 0 H VAL S 25 2.715 -8.458 -0.072 1.00 0.00 H new ATOM 0 HA VAL S 25 4.031 -10.708 1.115 1.00 0.00 H new ATOM 0 HB VAL S 25 2.562 -8.574 2.649 1.00 0.00 H new ATOM 0 HG11 VAL S 25 4.476 -8.779 4.199 1.00 0.00 H new ATOM 0 HG12 VAL S 25 3.633 -10.328 3.961 1.00 0.00 H new ATOM 0 HG13 VAL S 25 5.185 -10.026 3.145 1.00 0.00 H new ATOM 0 HG21 VAL S 25 4.511 -7.079 2.398 1.00 0.00 H new ATOM 0 HG22 VAL S 25 5.213 -8.210 1.216 1.00 0.00 H new ATOM 0 HG23 VAL S 25 3.686 -7.374 0.849 1.00 0.00 H new ATOM 388 N ALA S 26 0.766 -10.320 1.447 1.00 0.00 N ATOM 389 CA ALA S 26 -0.438 -11.078 1.776 1.00 0.00 C ATOM 390 C ALA S 26 -0.459 -12.405 0.994 1.00 0.00 C ATOM 391 O ALA S 26 -0.846 -13.451 1.501 1.00 0.00 O ATOM 392 CB ALA S 26 -1.689 -10.244 1.497 1.00 0.00 C ATOM 0 H ALA S 26 0.617 -9.400 1.033 1.00 0.00 H new ATOM 0 HA ALA S 26 -0.430 -11.314 2.840 1.00 0.00 H new ATOM 0 HB1 ALA S 26 -2.577 -10.825 1.748 1.00 0.00 H new ATOM 0 HB2 ALA S 26 -1.665 -9.338 2.103 1.00 0.00 H new ATOM 0 HB3 ALA S 26 -1.718 -9.974 0.441 1.00 0.00 H new ATOM 398 N PHE S 27 0.069 -12.295 -0.241 1.00 0.00 N ATOM 399 CA PHE S 27 0.268 -13.445 -1.116 1.00 0.00 C ATOM 400 C PHE S 27 1.551 -14.244 -0.744 1.00 0.00 C ATOM 401 O PHE S 27 2.186 -14.844 -1.603 1.00 0.00 O ATOM 402 CB PHE S 27 0.313 -12.923 -2.571 1.00 0.00 C ATOM 403 CG PHE S 27 0.017 -13.917 -3.676 1.00 0.00 C ATOM 404 CD1 PHE S 27 -0.439 -15.217 -3.440 1.00 0.00 C ATOM 405 CD2 PHE S 27 0.199 -13.512 -4.997 1.00 0.00 C ATOM 406 CE1 PHE S 27 -0.702 -16.081 -4.497 1.00 0.00 C ATOM 407 CE2 PHE S 27 -0.063 -14.374 -6.055 1.00 0.00 C ATOM 408 CZ PHE S 27 -0.512 -15.661 -5.806 1.00 0.00 C ATOM 0 H PHE S 27 0.365 -11.408 -0.649 1.00 0.00 H new ATOM 0 HA PHE S 27 -0.556 -14.149 -0.999 1.00 0.00 H new ATOM 0 HB2 PHE S 27 -0.398 -12.102 -2.657 1.00 0.00 H new ATOM 0 HB3 PHE S 27 1.304 -12.506 -2.749 1.00 0.00 H new ATOM 0 HD1 PHE S 27 -0.589 -15.554 -2.425 1.00 0.00 H new ATOM 0 HD2 PHE S 27 0.550 -12.511 -5.202 1.00 0.00 H new ATOM 0 HE1 PHE S 27 -1.055 -17.082 -4.299 1.00 0.00 H new ATOM 0 HE2 PHE S 27 0.083 -14.041 -7.072 1.00 0.00 H new ATOM 0 HZ PHE S 27 -0.713 -16.334 -6.626 1.00 0.00 H new ATOM 418 N LYS S 28 1.881 -14.275 0.569 1.00 0.00 N ATOM 419 CA LYS S 28 2.946 -15.142 1.086 1.00 0.00 C ATOM 420 C LYS S 28 2.563 -16.635 0.985 1.00 0.00 C ATOM 421 O LYS S 28 3.382 -17.518 1.197 1.00 0.00 O ATOM 422 CB LYS S 28 3.288 -14.740 2.535 1.00 0.00 C ATOM 423 CG LYS S 28 4.391 -15.571 3.231 1.00 0.00 C ATOM 424 CD LYS S 28 3.900 -16.389 4.442 1.00 0.00 C ATOM 425 CE LYS S 28 3.054 -17.617 4.071 1.00 0.00 C ATOM 426 NZ LYS S 28 2.626 -18.406 5.227 1.00 0.00 N ATOM 0 H LYS S 28 1.421 -13.708 1.281 1.00 0.00 H new ATOM 0 HA LYS S 28 3.834 -15.006 0.469 1.00 0.00 H new ATOM 0 HB2 LYS S 28 3.594 -13.694 2.537 1.00 0.00 H new ATOM 0 HB3 LYS S 28 2.379 -14.807 3.133 1.00 0.00 H new ATOM 0 HG2 LYS S 28 4.831 -16.251 2.502 1.00 0.00 H new ATOM 0 HG3 LYS S 28 5.184 -14.899 3.559 1.00 0.00 H new ATOM 0 HD2 LYS S 28 4.764 -16.718 5.019 1.00 0.00 H new ATOM 0 HD3 LYS S 28 3.312 -15.740 5.091 1.00 0.00 H new ATOM 0 HE2 LYS S 28 2.173 -17.288 3.520 1.00 0.00 H new ATOM 0 HE3 LYS S 28 3.629 -18.255 3.400 1.00 0.00 H new ATOM 0 HZ1 LYS S 28 2.061 -19.217 4.904 1.00 0.00 H new ATOM 0 HZ2 LYS S 28 3.462 -18.750 5.741 1.00 0.00 H new ATOM 0 HZ3 LYS S 28 2.051 -17.813 5.858 1.00 0.00 H new ATOM 440 N GLU S 29 1.293 -16.895 0.615 1.00 0.00 N ATOM 441 CA GLU S 29 0.901 -18.262 0.256 1.00 0.00 C ATOM 442 C GLU S 29 1.742 -18.808 -0.928 1.00 0.00 C ATOM 443 O GLU S 29 1.888 -20.009 -1.131 1.00 0.00 O ATOM 444 CB GLU S 29 -0.608 -18.290 -0.035 1.00 0.00 C ATOM 445 CG GLU S 29 -1.462 -17.959 1.206 1.00 0.00 C ATOM 446 CD GLU S 29 -1.312 -19.034 2.293 1.00 0.00 C ATOM 447 OE1 GLU S 29 -0.759 -20.077 2.143 1.00 0.00 O ATOM 448 OE2 GLU S 29 -1.829 -18.638 3.471 1.00 0.00 O ATOM 0 H GLU S 29 0.548 -16.200 0.559 1.00 0.00 H new ATOM 0 HA GLU S 29 1.105 -18.928 1.095 1.00 0.00 H new ATOM 0 HB2 GLU S 29 -0.834 -17.576 -0.827 1.00 0.00 H new ATOM 0 HB3 GLU S 29 -0.883 -19.277 -0.407 1.00 0.00 H new ATOM 0 HG2 GLU S 29 -1.164 -16.990 1.607 1.00 0.00 H new ATOM 0 HG3 GLU S 29 -2.510 -17.876 0.917 1.00 0.00 H new ATOM 456 N ARG S 30 2.372 -17.842 -1.623 1.00 0.00 N ATOM 457 CA ARG S 30 3.474 -18.140 -2.523 1.00 0.00 C ATOM 458 C ARG S 30 4.726 -18.716 -1.829 1.00 0.00 C ATOM 459 O ARG S 30 5.763 -18.734 -2.461 1.00 0.00 O ATOM 460 CB ARG S 30 3.893 -16.840 -3.230 1.00 0.00 C ATOM 461 CG ARG S 30 2.924 -16.432 -4.338 1.00 0.00 C ATOM 462 CD ARG S 30 3.381 -15.161 -5.051 1.00 0.00 C ATOM 463 NE ARG S 30 3.496 -14.076 -4.083 1.00 0.00 N ATOM 464 CZ ARG S 30 4.224 -12.966 -4.327 1.00 0.00 C ATOM 465 NH1 ARG S 30 4.833 -12.805 -5.498 1.00 0.00 N ATOM 466 NH2 ARG S 30 4.335 -12.035 -3.390 1.00 0.00 N ATOM 0 H ARG S 30 2.128 -16.853 -1.570 1.00 0.00 H new ATOM 0 HA ARG S 30 3.107 -18.903 -3.210 1.00 0.00 H new ATOM 0 HB2 ARG S 30 3.958 -16.037 -2.496 1.00 0.00 H new ATOM 0 HB3 ARG S 30 4.890 -16.966 -3.653 1.00 0.00 H new ATOM 0 HG2 ARG S 30 2.836 -17.243 -5.061 1.00 0.00 H new ATOM 0 HG3 ARG S 30 1.932 -16.274 -3.914 1.00 0.00 H new ATOM 0 HD2 ARG S 30 4.341 -15.330 -5.540 1.00 0.00 H new ATOM 0 HD3 ARG S 30 2.669 -14.893 -5.831 1.00 0.00 H new ATOM 0 HE ARG S 30 3.009 -14.159 -3.190 1.00 0.00 H new ATOM 0 HH11 ARG S 30 4.751 -13.523 -6.218 1.00 0.00 H new ATOM 0 HH12 ARG S 30 5.382 -11.964 -5.676 1.00 0.00 H new ATOM 0 HH21 ARG S 30 3.872 -12.159 -2.490 1.00 0.00 H new ATOM 0 HH22 ARG S 30 4.884 -11.194 -3.569 1.00 0.00 H new ATOM 480 N TYR S 31 4.651 -19.200 -0.569 1.00 0.00 N ATOM 481 CA TYR S 31 5.804 -19.889 0.032 1.00 0.00 C ATOM 482 C TYR S 31 6.171 -21.180 -0.747 1.00 0.00 C ATOM 483 O TYR S 31 7.266 -21.715 -0.652 1.00 0.00 O ATOM 484 CB TYR S 31 5.510 -20.175 1.518 1.00 0.00 C ATOM 485 CG TYR S 31 6.587 -21.019 2.151 1.00 0.00 C ATOM 486 CD1 TYR S 31 7.790 -20.448 2.555 1.00 0.00 C ATOM 487 CD2 TYR S 31 6.408 -22.393 2.302 1.00 0.00 C ATOM 488 CE1 TYR S 31 8.804 -21.240 3.079 1.00 0.00 C ATOM 489 CE2 TYR S 31 7.421 -23.187 2.824 1.00 0.00 C ATOM 490 CZ TYR S 31 8.622 -22.608 3.212 1.00 0.00 C ATOM 491 OH TYR S 31 9.643 -23.377 3.728 1.00 0.00 O ATOM 0 H TYR S 31 3.830 -19.128 0.032 1.00 0.00 H new ATOM 0 HA TYR S 31 6.677 -19.239 -0.031 1.00 0.00 H new ATOM 0 HB2 TYR S 31 5.422 -19.233 2.059 1.00 0.00 H new ATOM 0 HB3 TYR S 31 4.550 -20.684 1.607 1.00 0.00 H new ATOM 0 HD1 TYR S 31 7.936 -19.382 2.461 1.00 0.00 H new ATOM 0 HD2 TYR S 31 5.472 -22.845 2.010 1.00 0.00 H new ATOM 0 HE1 TYR S 31 9.737 -20.789 3.384 1.00 0.00 H new ATOM 0 HE2 TYR S 31 7.275 -24.252 2.928 1.00 0.00 H new ATOM 0 HH TYR S 31 9.362 -24.315 3.759 1.00 0.00 H new ATOM 501 N ASN S 32 5.196 -21.614 -1.566 1.00 0.00 N ATOM 502 CA ASN S 32 5.442 -22.673 -2.546 1.00 0.00 C ATOM 503 C ASN S 32 6.477 -22.251 -3.630 1.00 0.00 C ATOM 504 O ASN S 32 6.946 -23.064 -4.414 1.00 0.00 O ATOM 505 CB ASN S 32 4.101 -23.044 -3.203 1.00 0.00 C ATOM 506 CG ASN S 32 3.157 -23.712 -2.192 1.00 0.00 C ATOM 507 OD1 ASN S 32 3.223 -24.909 -1.962 1.00 0.00 O ATOM 508 ND2 ASN S 32 2.272 -22.896 -1.598 1.00 0.00 N ATOM 0 H ASN S 32 4.243 -21.249 -1.565 1.00 0.00 H new ATOM 0 HA ASN S 32 5.869 -23.532 -2.029 1.00 0.00 H new ATOM 0 HB2 ASN S 32 3.630 -22.148 -3.608 1.00 0.00 H new ATOM 0 HB3 ASN S 32 4.277 -23.718 -4.041 1.00 0.00 H new ATOM 0 HD21 ASN S 32 1.611 -23.270 -0.917 1.00 0.00 H new ATOM 0 HD22 ASN S 32 2.261 -21.902 -1.828 1.00 0.00 H new ATOM 515 N MET S 33 6.783 -20.942 -3.623 1.00 0.00 N ATOM 516 CA MET S 33 7.785 -20.266 -4.433 1.00 0.00 C ATOM 517 C MET S 33 8.498 -19.276 -3.455 1.00 0.00 C ATOM 518 O MET S 33 8.316 -19.380 -2.249 1.00 0.00 O ATOM 519 CB MET S 33 7.068 -19.639 -5.655 1.00 0.00 C ATOM 520 CG MET S 33 6.255 -18.368 -5.351 1.00 0.00 C ATOM 521 SD MET S 33 6.014 -17.337 -6.814 1.00 0.00 S ATOM 522 CE MET S 33 6.827 -15.821 -6.254 1.00 0.00 C ATOM 0 H MET S 33 6.297 -20.292 -3.005 1.00 0.00 H new ATOM 0 HA MET S 33 8.556 -20.901 -4.869 1.00 0.00 H new ATOM 0 HB2 MET S 33 7.815 -19.402 -6.413 1.00 0.00 H new ATOM 0 HB3 MET S 33 6.400 -20.384 -6.087 1.00 0.00 H new ATOM 0 HG2 MET S 33 5.284 -18.650 -4.945 1.00 0.00 H new ATOM 0 HG3 MET S 33 6.766 -17.789 -4.582 1.00 0.00 H new ATOM 0 HE1 MET S 33 6.442 -14.972 -6.818 1.00 0.00 H new ATOM 0 HE2 MET S 33 6.628 -15.672 -5.193 1.00 0.00 H new ATOM 0 HE3 MET S 33 7.902 -15.905 -6.413 1.00 0.00 H new ATOM 532 N PRO S 34 9.315 -18.309 -3.960 1.00 0.00 N ATOM 533 CA PRO S 34 9.965 -17.343 -3.071 1.00 0.00 C ATOM 534 C PRO S 34 9.081 -16.110 -2.753 1.00 0.00 C ATOM 535 O PRO S 34 8.607 -15.413 -3.642 1.00 0.00 O ATOM 536 CB PRO S 34 11.212 -16.929 -3.861 1.00 0.00 C ATOM 537 CG PRO S 34 10.837 -17.109 -5.335 1.00 0.00 C ATOM 538 CD PRO S 34 9.729 -18.166 -5.355 1.00 0.00 C ATOM 0 HA PRO S 34 10.179 -17.776 -2.094 1.00 0.00 H new ATOM 0 HB2 PRO S 34 11.487 -15.896 -3.649 1.00 0.00 H new ATOM 0 HB3 PRO S 34 12.069 -17.548 -3.595 1.00 0.00 H new ATOM 0 HG2 PRO S 34 10.491 -16.171 -5.768 1.00 0.00 H new ATOM 0 HG3 PRO S 34 11.697 -17.432 -5.921 1.00 0.00 H new ATOM 0 HD2 PRO S 34 8.896 -17.852 -5.983 1.00 0.00 H new ATOM 0 HD3 PRO S 34 10.093 -19.111 -5.757 1.00 0.00 H new ATOM 546 N VAL S 35 8.921 -15.866 -1.436 1.00 0.00 N ATOM 547 CA VAL S 35 8.312 -14.636 -0.925 1.00 0.00 C ATOM 548 C VAL S 35 9.096 -14.272 0.338 1.00 0.00 C ATOM 549 O VAL S 35 9.483 -15.151 1.097 1.00 0.00 O ATOM 550 CB VAL S 35 6.801 -14.803 -0.601 1.00 0.00 C ATOM 551 CG1 VAL S 35 5.944 -13.904 -1.497 1.00 0.00 C ATOM 552 CG2 VAL S 35 6.332 -16.255 -0.710 1.00 0.00 C ATOM 0 H VAL S 35 9.211 -16.517 -0.706 1.00 0.00 H new ATOM 0 HA VAL S 35 8.361 -13.853 -1.681 1.00 0.00 H new ATOM 0 HB VAL S 35 6.674 -14.497 0.437 1.00 0.00 H new ATOM 0 HG11 VAL S 35 4.891 -14.041 -1.249 1.00 0.00 H new ATOM 0 HG12 VAL S 35 6.222 -12.862 -1.339 1.00 0.00 H new ATOM 0 HG13 VAL S 35 6.108 -14.169 -2.542 1.00 0.00 H new ATOM 0 HG21 VAL S 35 5.270 -16.313 -0.473 1.00 0.00 H new ATOM 0 HG22 VAL S 35 6.498 -16.616 -1.725 1.00 0.00 H new ATOM 0 HG23 VAL S 35 6.894 -16.872 -0.009 1.00 0.00 H new ATOM 562 N ILE S 36 9.319 -12.953 0.512 1.00 0.00 N ATOM 563 CA ILE S 36 10.106 -12.482 1.648 1.00 0.00 C ATOM 564 C ILE S 36 9.411 -11.256 2.264 1.00 0.00 C ATOM 565 O ILE S 36 9.385 -10.174 1.687 1.00 0.00 O ATOM 566 CB ILE S 36 11.543 -12.123 1.209 1.00 0.00 C ATOM 567 CG1 ILE S 36 12.188 -13.228 0.351 1.00 0.00 C ATOM 568 CG2 ILE S 36 12.419 -11.797 2.430 1.00 0.00 C ATOM 569 CD1 ILE S 36 13.685 -13.010 0.097 1.00 0.00 C ATOM 0 H ILE S 36 8.972 -12.220 -0.106 1.00 0.00 H new ATOM 0 HA ILE S 36 10.174 -13.276 2.391 1.00 0.00 H new ATOM 0 HB ILE S 36 11.473 -11.235 0.581 1.00 0.00 H new ATOM 0 HG12 ILE S 36 12.048 -14.189 0.845 1.00 0.00 H new ATOM 0 HG13 ILE S 36 11.669 -13.283 -0.606 1.00 0.00 H new ATOM 0 HG21 ILE S 36 13.427 -11.547 2.098 1.00 0.00 H new ATOM 0 HG22 ILE S 36 11.993 -10.950 2.968 1.00 0.00 H new ATOM 0 HG23 ILE S 36 12.459 -12.663 3.091 1.00 0.00 H new ATOM 0 HD11 ILE S 36 14.073 -13.826 -0.513 1.00 0.00 H new ATOM 0 HD12 ILE S 36 13.832 -12.065 -0.425 1.00 0.00 H new ATOM 0 HD13 ILE S 36 14.216 -12.985 1.049 1.00 0.00 H new ATOM 581 N ALA S 37 8.898 -11.487 3.492 1.00 0.00 N ATOM 582 CA ALA S 37 8.245 -10.428 4.258 1.00 0.00 C ATOM 583 C ALA S 37 9.212 -9.267 4.578 1.00 0.00 C ATOM 584 O ALA S 37 8.821 -8.111 4.671 1.00 0.00 O ATOM 585 CB ALA S 37 7.662 -11.021 5.546 1.00 0.00 C ATOM 0 H ALA S 37 8.928 -12.392 3.962 1.00 0.00 H new ATOM 0 HA ALA S 37 7.441 -10.011 3.651 1.00 0.00 H new ATOM 0 HB1 ALA S 37 7.174 -10.234 6.121 1.00 0.00 H new ATOM 0 HB2 ALA S 37 6.933 -11.792 5.294 1.00 0.00 H new ATOM 0 HB3 ALA S 37 8.464 -11.460 6.140 1.00 0.00 H new ATOM 591 N GLU S 38 10.499 -9.639 4.703 1.00 0.00 N ATOM 592 CA GLU S 38 11.538 -8.624 4.854 1.00 0.00 C ATOM 593 C GLU S 38 11.687 -7.778 3.574 1.00 0.00 C ATOM 594 O GLU S 38 11.789 -6.563 3.643 1.00 0.00 O ATOM 595 CB GLU S 38 12.874 -9.286 5.265 1.00 0.00 C ATOM 596 CG GLU S 38 14.142 -8.432 5.047 1.00 0.00 C ATOM 597 CD GLU S 38 14.070 -7.066 5.743 1.00 0.00 C ATOM 598 OE1 GLU S 38 13.223 -6.740 6.513 1.00 0.00 O ATOM 599 OE2 GLU S 38 15.085 -6.260 5.371 1.00 0.00 O ATOM 0 H GLU S 38 10.830 -10.604 4.702 1.00 0.00 H new ATOM 0 HA GLU S 38 11.242 -7.940 5.649 1.00 0.00 H new ATOM 0 HB2 GLU S 38 12.816 -9.553 6.320 1.00 0.00 H new ATOM 0 HB3 GLU S 38 12.984 -10.215 4.706 1.00 0.00 H new ATOM 0 HG2 GLU S 38 15.010 -8.978 5.418 1.00 0.00 H new ATOM 0 HG3 GLU S 38 14.293 -8.282 3.978 1.00 0.00 H new ATOM 607 N ALA S 39 11.747 -8.461 2.413 1.00 0.00 N ATOM 608 CA ALA S 39 12.182 -7.757 1.205 1.00 0.00 C ATOM 609 C ALA S 39 11.198 -6.641 0.836 1.00 0.00 C ATOM 610 O ALA S 39 11.569 -5.503 0.599 1.00 0.00 O ATOM 611 CB ALA S 39 12.341 -8.733 0.035 1.00 0.00 C ATOM 0 H ALA S 39 11.512 -9.446 2.293 1.00 0.00 H new ATOM 0 HA ALA S 39 13.151 -7.304 1.413 1.00 0.00 H new ATOM 0 HB1 ALA S 39 12.665 -8.188 -0.852 1.00 0.00 H new ATOM 0 HB2 ALA S 39 13.085 -9.488 0.289 1.00 0.00 H new ATOM 0 HB3 ALA S 39 11.386 -9.219 -0.166 1.00 0.00 H new ATOM 617 N VAL S 40 9.920 -7.043 0.845 1.00 0.00 N ATOM 618 CA VAL S 40 8.820 -6.106 0.636 1.00 0.00 C ATOM 619 C VAL S 40 8.875 -4.917 1.628 1.00 0.00 C ATOM 620 O VAL S 40 8.817 -3.753 1.243 1.00 0.00 O ATOM 621 CB VAL S 40 7.502 -6.900 0.724 1.00 0.00 C ATOM 622 CG1 VAL S 40 7.340 -7.832 -0.493 1.00 0.00 C ATOM 623 CG2 VAL S 40 7.396 -7.693 2.044 1.00 0.00 C ATOM 0 H VAL S 40 9.628 -8.009 0.995 1.00 0.00 H new ATOM 0 HA VAL S 40 8.898 -5.649 -0.350 1.00 0.00 H new ATOM 0 HB VAL S 40 6.686 -6.178 0.714 1.00 0.00 H new ATOM 0 HG11 VAL S 40 6.403 -8.382 -0.408 1.00 0.00 H new ATOM 0 HG12 VAL S 40 7.331 -7.238 -1.407 1.00 0.00 H new ATOM 0 HG13 VAL S 40 8.172 -8.536 -0.525 1.00 0.00 H new ATOM 0 HG21 VAL S 40 6.453 -8.239 2.066 1.00 0.00 H new ATOM 0 HG22 VAL S 40 8.225 -8.398 2.112 1.00 0.00 H new ATOM 0 HG23 VAL S 40 7.436 -7.003 2.887 1.00 0.00 H new ATOM 633 N GLU S 41 9.021 -5.278 2.920 1.00 0.00 N ATOM 634 CA GLU S 41 9.080 -4.261 3.966 1.00 0.00 C ATOM 635 C GLU S 41 10.274 -3.307 3.763 1.00 0.00 C ATOM 636 O GLU S 41 10.191 -2.124 4.055 1.00 0.00 O ATOM 637 CB GLU S 41 9.165 -4.950 5.340 1.00 0.00 C ATOM 638 CG GLU S 41 7.832 -5.571 5.797 1.00 0.00 C ATOM 639 CD GLU S 41 6.864 -4.504 6.323 1.00 0.00 C ATOM 640 OE1 GLU S 41 7.067 -3.331 6.304 1.00 0.00 O ATOM 641 OE2 GLU S 41 5.740 -5.046 6.829 1.00 0.00 O ATOM 0 H GLU S 41 9.097 -6.241 3.248 1.00 0.00 H new ATOM 0 HA GLU S 41 8.174 -3.658 3.915 1.00 0.00 H new ATOM 0 HB2 GLU S 41 9.926 -5.730 5.301 1.00 0.00 H new ATOM 0 HB3 GLU S 41 9.492 -4.223 6.083 1.00 0.00 H new ATOM 0 HG2 GLU S 41 7.372 -6.101 4.963 1.00 0.00 H new ATOM 0 HG3 GLU S 41 8.022 -6.308 6.578 1.00 0.00 H new ATOM 649 N ARG S 42 11.377 -3.875 3.249 1.00 0.00 N ATOM 650 CA ARG S 42 12.601 -3.098 3.087 1.00 0.00 C ATOM 651 C ARG S 42 12.581 -2.273 1.786 1.00 0.00 C ATOM 652 O ARG S 42 13.221 -1.236 1.675 1.00 0.00 O ATOM 653 CB ARG S 42 13.805 -4.051 3.094 1.00 0.00 C ATOM 654 CG ARG S 42 15.107 -3.321 3.449 1.00 0.00 C ATOM 655 CD ARG S 42 16.364 -4.187 3.261 1.00 0.00 C ATOM 656 NE ARG S 42 17.156 -4.285 4.485 1.00 0.00 N ATOM 657 CZ ARG S 42 17.778 -3.224 5.051 1.00 0.00 C ATOM 658 NH1 ARG S 42 17.647 -2.012 4.517 1.00 0.00 N ATOM 659 NH2 ARG S 42 18.516 -3.402 6.144 1.00 0.00 N ATOM 0 H ARG S 42 11.440 -4.847 2.947 1.00 0.00 H new ATOM 0 HA ARG S 42 12.678 -2.395 3.916 1.00 0.00 H new ATOM 0 HB2 ARG S 42 13.630 -4.852 3.812 1.00 0.00 H new ATOM 0 HB3 ARG S 42 13.905 -4.517 2.114 1.00 0.00 H new ATOM 0 HG2 ARG S 42 15.194 -2.428 2.830 1.00 0.00 H new ATOM 0 HG3 ARG S 42 15.057 -2.987 4.485 1.00 0.00 H new ATOM 0 HD2 ARG S 42 16.070 -5.186 2.940 1.00 0.00 H new ATOM 0 HD3 ARG S 42 16.978 -3.765 2.466 1.00 0.00 H new ATOM 0 HE ARG S 42 17.244 -5.196 4.934 1.00 0.00 H new ATOM 0 HH11 ARG S 42 17.078 -1.882 3.681 1.00 0.00 H new ATOM 0 HH12 ARG S 42 18.116 -1.213 4.944 1.00 0.00 H new ATOM 0 HH21 ARG S 42 18.610 -4.333 6.550 1.00 0.00 H new ATOM 0 HH22 ARG S 42 18.988 -2.607 6.576 1.00 0.00 H new ATOM 673 N GLU S 43 11.827 -2.815 0.813 1.00 0.00 N ATOM 674 CA GLU S 43 11.697 -2.193 -0.497 1.00 0.00 C ATOM 675 C GLU S 43 10.833 -0.936 -0.388 1.00 0.00 C ATOM 676 O GLU S 43 11.069 0.072 -1.043 1.00 0.00 O ATOM 677 CB GLU S 43 11.104 -3.214 -1.484 1.00 0.00 C ATOM 678 CG GLU S 43 10.676 -2.602 -2.834 1.00 0.00 C ATOM 679 CD GLU S 43 10.884 -3.567 -4.005 1.00 0.00 C ATOM 680 OE1 GLU S 43 11.512 -3.310 -4.982 1.00 0.00 O ATOM 681 OE2 GLU S 43 10.281 -4.753 -3.804 1.00 0.00 O ATOM 0 H GLU S 43 11.302 -3.683 0.919 1.00 0.00 H new ATOM 0 HA GLU S 43 12.674 -1.888 -0.871 1.00 0.00 H new ATOM 0 HB2 GLU S 43 11.840 -3.997 -1.668 1.00 0.00 H new ATOM 0 HB3 GLU S 43 10.240 -3.691 -1.022 1.00 0.00 H new ATOM 0 HG2 GLU S 43 9.625 -2.317 -2.784 1.00 0.00 H new ATOM 0 HG3 GLU S 43 11.245 -1.690 -3.013 1.00 0.00 H new ATOM 689 N GLN S 44 9.820 -1.051 0.488 1.00 0.00 N ATOM 690 CA GLN S 44 9.031 0.136 0.771 1.00 0.00 C ATOM 691 C GLN S 44 9.926 1.229 1.419 1.00 0.00 C ATOM 692 O GLN S 44 10.719 0.951 2.309 1.00 0.00 O ATOM 693 CB GLN S 44 7.831 -0.255 1.653 1.00 0.00 C ATOM 694 CG GLN S 44 7.260 0.885 2.525 1.00 0.00 C ATOM 695 CD GLN S 44 7.954 1.101 3.885 1.00 0.00 C ATOM 696 OE1 GLN S 44 7.714 2.092 4.551 1.00 0.00 O ATOM 697 NE2 GLN S 44 8.803 0.158 4.290 1.00 0.00 N ATOM 0 H GLN S 44 9.548 -1.902 0.980 1.00 0.00 H new ATOM 0 HA GLN S 44 8.637 0.562 -0.152 1.00 0.00 H new ATOM 0 HB2 GLN S 44 7.036 -0.633 1.011 1.00 0.00 H new ATOM 0 HB3 GLN S 44 8.131 -1.075 2.305 1.00 0.00 H new ATOM 0 HG2 GLN S 44 7.317 1.814 1.958 1.00 0.00 H new ATOM 0 HG3 GLN S 44 6.204 0.685 2.705 1.00 0.00 H new ATOM 0 HE21 GLN S 44 8.977 -0.658 3.703 1.00 0.00 H new ATOM 0 HE22 GLN S 44 9.279 0.252 5.187 1.00 0.00 H new ATOM 706 N PRO S 45 9.750 2.500 0.969 1.00 0.00 N ATOM 707 CA PRO S 45 10.420 3.620 1.620 1.00 0.00 C ATOM 708 C PRO S 45 9.817 3.904 3.011 1.00 0.00 C ATOM 709 O PRO S 45 8.686 4.356 3.124 1.00 0.00 O ATOM 710 CB PRO S 45 10.150 4.804 0.675 1.00 0.00 C ATOM 711 CG PRO S 45 8.890 4.416 -0.105 1.00 0.00 C ATOM 712 CD PRO S 45 8.910 2.893 -0.162 1.00 0.00 C ATOM 0 HA PRO S 45 11.480 3.428 1.784 1.00 0.00 H new ATOM 0 HB2 PRO S 45 9.998 5.727 1.234 1.00 0.00 H new ATOM 0 HB3 PRO S 45 10.992 4.972 0.004 1.00 0.00 H new ATOM 0 HG2 PRO S 45 7.991 4.780 0.392 1.00 0.00 H new ATOM 0 HG3 PRO S 45 8.898 4.848 -1.106 1.00 0.00 H new ATOM 0 HD2 PRO S 45 7.906 2.478 -0.075 1.00 0.00 H new ATOM 0 HD3 PRO S 45 9.321 2.536 -1.106 1.00 0.00 H new ATOM 720 N GLU S 46 10.670 3.701 4.045 1.00 0.00 N ATOM 721 CA GLU S 46 10.290 3.926 5.449 1.00 0.00 C ATOM 722 C GLU S 46 9.599 5.287 5.687 1.00 0.00 C ATOM 723 O GLU S 46 8.792 5.444 6.595 1.00 0.00 O ATOM 724 CB GLU S 46 11.530 3.795 6.355 1.00 0.00 C ATOM 725 CG GLU S 46 11.240 4.110 7.838 1.00 0.00 C ATOM 726 CD GLU S 46 12.434 3.794 8.744 1.00 0.00 C ATOM 727 OE1 GLU S 46 13.483 3.379 8.364 1.00 0.00 O ATOM 728 OE2 GLU S 46 12.147 4.042 10.036 1.00 0.00 O ATOM 0 H GLU S 46 11.631 3.380 3.924 1.00 0.00 H new ATOM 0 HA GLU S 46 9.557 3.160 5.702 1.00 0.00 H new ATOM 0 HB2 GLU S 46 11.923 2.781 6.276 1.00 0.00 H new ATOM 0 HB3 GLU S 46 12.308 4.467 5.994 1.00 0.00 H new ATOM 0 HG2 GLU S 46 10.979 5.163 7.939 1.00 0.00 H new ATOM 0 HG3 GLU S 46 10.375 3.534 8.167 1.00 0.00 H new ATOM 736 N HIS S 47 9.953 6.251 4.815 1.00 0.00 N ATOM 737 CA HIS S 47 9.356 7.584 4.820 1.00 0.00 C ATOM 738 C HIS S 47 7.813 7.558 4.962 1.00 0.00 C ATOM 739 O HIS S 47 7.223 8.429 5.584 1.00 0.00 O ATOM 740 CB HIS S 47 9.748 8.305 3.520 1.00 0.00 C ATOM 741 CG HIS S 47 11.245 8.237 3.304 1.00 0.00 C ATOM 742 ND1 HIS S 47 11.831 7.443 2.379 1.00 0.00 N ATOM 743 CD2 HIS S 47 12.253 8.948 3.977 1.00 0.00 C ATOM 744 CE1 HIS S 47 13.154 7.665 2.482 1.00 0.00 C ATOM 745 NE2 HIS S 47 13.437 8.568 3.440 1.00 0.00 N ATOM 0 H HIS S 47 10.660 6.120 4.092 1.00 0.00 H new ATOM 0 HA HIS S 47 9.738 8.114 5.692 1.00 0.00 H new ATOM 0 HB2 HIS S 47 9.232 7.849 2.675 1.00 0.00 H new ATOM 0 HB3 HIS S 47 9.428 9.346 3.565 1.00 0.00 H new ATOM 0 HD2 HIS S 47 12.110 9.663 4.773 1.00 0.00 H new ATOM 0 HE1 HIS S 47 13.899 7.178 1.870 1.00 0.00 H new ATOM 0 HE2 HIS S 47 14.363 8.901 3.709 1.00 0.00 H new ATOM 754 N LEU S 48 7.212 6.514 4.354 1.00 0.00 N ATOM 755 CA LEU S 48 5.765 6.304 4.399 1.00 0.00 C ATOM 756 C LEU S 48 5.442 4.902 4.959 1.00 0.00 C ATOM 757 O LEU S 48 4.574 4.189 4.467 1.00 0.00 O ATOM 758 CB LEU S 48 5.131 6.541 3.008 1.00 0.00 C ATOM 759 CG LEU S 48 5.989 6.062 1.819 1.00 0.00 C ATOM 760 CD1 LEU S 48 5.139 5.426 0.713 1.00 0.00 C ATOM 761 CD2 LEU S 48 6.824 7.222 1.248 1.00 0.00 C ATOM 0 H LEU S 48 7.718 5.804 3.825 1.00 0.00 H new ATOM 0 HA LEU S 48 5.323 7.034 5.077 1.00 0.00 H new ATOM 0 HB2 LEU S 48 4.168 6.033 2.971 1.00 0.00 H new ATOM 0 HB3 LEU S 48 4.934 7.607 2.890 1.00 0.00 H new ATOM 0 HG LEU S 48 6.662 5.293 2.200 1.00 0.00 H new ATOM 0 HD11 LEU S 48 5.786 5.104 -0.103 1.00 0.00 H new ATOM 0 HD12 LEU S 48 4.605 4.565 1.114 1.00 0.00 H new ATOM 0 HD13 LEU S 48 4.421 6.157 0.340 1.00 0.00 H new ATOM 0 HD21 LEU S 48 7.422 6.862 0.410 1.00 0.00 H new ATOM 0 HD22 LEU S 48 6.159 8.015 0.905 1.00 0.00 H new ATOM 0 HD23 LEU S 48 7.484 7.612 2.023 1.00 0.00 H new ATOM 773 N ARG S 49 6.135 4.570 6.064 1.00 0.00 N ATOM 774 CA ARG S 49 5.892 3.297 6.751 1.00 0.00 C ATOM 775 C ARG S 49 4.410 3.095 7.124 1.00 0.00 C ATOM 776 O ARG S 49 3.850 2.006 7.036 1.00 0.00 O ATOM 777 CB ARG S 49 6.840 3.187 7.958 1.00 0.00 C ATOM 778 CG ARG S 49 6.584 4.216 9.078 1.00 0.00 C ATOM 779 CD ARG S 49 5.685 3.674 10.196 1.00 0.00 C ATOM 780 NE ARG S 49 6.404 2.631 10.921 1.00 0.00 N ATOM 781 CZ ARG S 49 5.804 1.740 11.740 1.00 0.00 C ATOM 782 NH1 ARG S 49 4.482 1.752 11.888 1.00 0.00 N ATOM 783 NH2 ARG S 49 6.549 0.855 12.398 1.00 0.00 N ATOM 0 H ARG S 49 6.853 5.155 6.490 1.00 0.00 H new ATOM 0 HA ARG S 49 6.113 2.479 6.065 1.00 0.00 H new ATOM 0 HB2 ARG S 49 6.755 2.185 8.378 1.00 0.00 H new ATOM 0 HB3 ARG S 49 7.866 3.300 7.608 1.00 0.00 H new ATOM 0 HG2 ARG S 49 7.538 4.525 9.505 1.00 0.00 H new ATOM 0 HG3 ARG S 49 6.124 5.106 8.648 1.00 0.00 H new ATOM 0 HD2 ARG S 49 5.403 4.478 10.875 1.00 0.00 H new ATOM 0 HD3 ARG S 49 4.763 3.273 9.776 1.00 0.00 H new ATOM 0 HE ARG S 49 7.415 2.572 10.803 1.00 0.00 H new ATOM 0 HH11 ARG S 49 3.918 2.435 11.382 1.00 0.00 H new ATOM 0 HH12 ARG S 49 4.032 1.078 12.507 1.00 0.00 H new ATOM 0 HH21 ARG S 49 7.562 0.854 12.281 1.00 0.00 H new ATOM 0 HH22 ARG S 49 6.107 0.178 13.019 1.00 0.00 H new ATOM 797 N SER S 50 3.795 4.226 7.510 1.00 0.00 N ATOM 798 CA SER S 50 2.383 4.236 7.854 1.00 0.00 C ATOM 799 C SER S 50 1.498 3.785 6.679 1.00 0.00 C ATOM 800 O SER S 50 0.480 3.132 6.863 1.00 0.00 O ATOM 801 CB SER S 50 2.049 5.665 8.287 1.00 0.00 C ATOM 802 OG SER S 50 3.068 6.127 9.162 1.00 0.00 O ATOM 0 H SER S 50 4.258 5.132 7.588 1.00 0.00 H new ATOM 0 HA SER S 50 2.184 3.526 8.657 1.00 0.00 H new ATOM 0 HB2 SER S 50 1.975 6.316 7.416 1.00 0.00 H new ATOM 0 HB3 SER S 50 1.081 5.691 8.787 1.00 0.00 H new ATOM 0 HG SER S 50 2.866 7.043 9.445 1.00 0.00 H new ATOM 808 N TRP S 51 1.956 4.148 5.462 1.00 0.00 N ATOM 809 CA TRP S 51 1.231 3.744 4.266 1.00 0.00 C ATOM 810 C TRP S 51 1.259 2.216 4.138 1.00 0.00 C ATOM 811 O TRP S 51 0.238 1.590 3.891 1.00 0.00 O ATOM 812 CB TRP S 51 1.832 4.431 3.029 1.00 0.00 C ATOM 813 CG TRP S 51 1.059 4.085 1.773 1.00 0.00 C ATOM 814 CD1 TRP S 51 1.545 3.314 0.716 1.00 0.00 C ATOM 815 CD2 TRP S 51 -0.262 4.521 1.384 1.00 0.00 C ATOM 816 NE1 TRP S 51 0.614 3.243 -0.264 1.00 0.00 N ATOM 817 CE2 TRP S 51 -0.527 3.940 0.116 1.00 0.00 C ATOM 818 CE3 TRP S 51 -1.230 5.257 2.022 1.00 0.00 C ATOM 819 CZ2 TRP S 51 -1.704 4.206 -0.538 1.00 0.00 C ATOM 820 CZ3 TRP S 51 -2.437 5.516 1.365 1.00 0.00 C ATOM 821 CH2 TRP S 51 -2.683 4.971 0.100 1.00 0.00 C ATOM 0 H TRP S 51 2.797 4.701 5.296 1.00 0.00 H new ATOM 0 HA TRP S 51 0.189 4.056 4.342 1.00 0.00 H new ATOM 0 HB2 TRP S 51 1.829 5.511 3.174 1.00 0.00 H new ATOM 0 HB3 TRP S 51 2.873 4.128 2.912 1.00 0.00 H new ATOM 0 HD1 TRP S 51 2.517 2.845 0.685 1.00 0.00 H new ATOM 0 HE1 TRP S 51 0.732 2.751 -1.150 1.00 0.00 H new ATOM 0 HE3 TRP S 51 -1.061 5.632 3.021 1.00 0.00 H new ATOM 0 HZ2 TRP S 51 -1.871 3.828 -1.536 1.00 0.00 H new ATOM 0 HZ3 TRP S 51 -3.183 6.139 1.836 1.00 0.00 H new ATOM 0 HH2 TRP S 51 -3.633 5.142 -0.385 1.00 0.00 H new ATOM 832 N PHE S 52 2.469 1.653 4.356 1.00 0.00 N ATOM 833 CA PHE S 52 2.610 0.198 4.266 1.00 0.00 C ATOM 834 C PHE S 52 1.707 -0.505 5.287 1.00 0.00 C ATOM 835 O PHE S 52 1.016 -1.465 4.980 1.00 0.00 O ATOM 836 CB PHE S 52 4.067 -0.241 4.485 1.00 0.00 C ATOM 837 CG PHE S 52 4.371 -1.533 3.761 1.00 0.00 C ATOM 838 CD1 PHE S 52 4.642 -1.517 2.400 1.00 0.00 C ATOM 839 CD2 PHE S 52 4.385 -2.756 4.423 1.00 0.00 C ATOM 840 CE1 PHE S 52 4.934 -2.682 1.706 1.00 0.00 C ATOM 841 CE2 PHE S 52 4.668 -3.932 3.734 1.00 0.00 C ATOM 842 CZ PHE S 52 4.949 -3.894 2.376 1.00 0.00 C ATOM 0 H PHE S 52 3.322 2.164 4.585 1.00 0.00 H new ATOM 0 HA PHE S 52 2.306 -0.091 3.260 1.00 0.00 H new ATOM 0 HB2 PHE S 52 4.740 0.541 4.134 1.00 0.00 H new ATOM 0 HB3 PHE S 52 4.254 -0.368 5.551 1.00 0.00 H new ATOM 0 HD1 PHE S 52 4.625 -0.577 1.869 1.00 0.00 H new ATOM 0 HD2 PHE S 52 4.174 -2.794 5.482 1.00 0.00 H new ATOM 0 HE1 PHE S 52 5.149 -2.644 0.648 1.00 0.00 H new ATOM 0 HE2 PHE S 52 4.669 -4.876 4.258 1.00 0.00 H new ATOM 0 HZ PHE S 52 5.178 -4.805 1.844 1.00 0.00 H new ATOM 852 N ARG S 53 1.742 0.043 6.517 1.00 0.00 N ATOM 853 CA ARG S 53 0.935 -0.538 7.586 1.00 0.00 C ATOM 854 C ARG S 53 -0.567 -0.501 7.241 1.00 0.00 C ATOM 855 O ARG S 53 -1.268 -1.501 7.321 1.00 0.00 O ATOM 856 CB ARG S 53 1.236 0.161 8.929 1.00 0.00 C ATOM 857 CG ARG S 53 1.889 -0.781 9.952 1.00 0.00 C ATOM 858 CD ARG S 53 0.989 -1.973 10.337 1.00 0.00 C ATOM 859 NE ARG S 53 1.556 -3.241 9.876 1.00 0.00 N ATOM 860 CZ ARG S 53 2.565 -3.870 10.525 1.00 0.00 C ATOM 861 NH1 ARG S 53 3.077 -3.338 11.631 1.00 0.00 N ATOM 862 NH2 ARG S 53 3.042 -5.021 10.058 1.00 0.00 N ATOM 0 H ARG S 53 2.300 0.855 6.781 1.00 0.00 H new ATOM 0 HA ARG S 53 1.207 -1.588 7.689 1.00 0.00 H new ATOM 0 HB2 ARG S 53 1.894 1.012 8.752 1.00 0.00 H new ATOM 0 HB3 ARG S 53 0.309 0.556 9.344 1.00 0.00 H new ATOM 0 HG2 ARG S 53 2.826 -1.158 9.543 1.00 0.00 H new ATOM 0 HG3 ARG S 53 2.138 -0.216 10.850 1.00 0.00 H new ATOM 0 HD2 ARG S 53 0.863 -2.001 11.419 1.00 0.00 H new ATOM 0 HD3 ARG S 53 -0.002 -1.837 9.904 1.00 0.00 H new ATOM 0 HE ARG S 53 1.176 -3.669 9.032 1.00 0.00 H new ATOM 0 HH11 ARG S 53 2.710 -2.457 11.990 1.00 0.00 H new ATOM 0 HH12 ARG S 53 3.837 -3.811 12.120 1.00 0.00 H new ATOM 0 HH21 ARG S 53 2.648 -5.430 9.211 1.00 0.00 H new ATOM 0 HH22 ARG S 53 3.802 -5.494 10.547 1.00 0.00 H new ATOM 876 N GLU S 54 -1.008 0.704 6.838 1.00 0.00 N ATOM 877 CA GLU S 54 -2.420 0.914 6.539 1.00 0.00 C ATOM 878 C GLU S 54 -2.879 0.000 5.382 1.00 0.00 C ATOM 879 O GLU S 54 -3.927 -0.636 5.412 1.00 0.00 O ATOM 880 CB GLU S 54 -2.641 2.404 6.237 1.00 0.00 C ATOM 881 CG GLU S 54 -4.126 2.772 6.081 1.00 0.00 C ATOM 882 CD GLU S 54 -4.312 4.297 6.046 1.00 0.00 C ATOM 883 OE1 GLU S 54 -3.676 5.066 6.692 1.00 0.00 O ATOM 884 OE2 GLU S 54 -5.250 4.682 5.153 1.00 0.00 O ATOM 0 H GLU S 54 -0.416 1.525 6.716 1.00 0.00 H new ATOM 0 HA GLU S 54 -3.032 0.642 7.399 1.00 0.00 H new ATOM 0 HB2 GLU S 54 -2.207 3.000 7.040 1.00 0.00 H new ATOM 0 HB3 GLU S 54 -2.109 2.666 5.322 1.00 0.00 H new ATOM 0 HG2 GLU S 54 -4.519 2.332 5.164 1.00 0.00 H new ATOM 0 HG3 GLU S 54 -4.698 2.351 6.908 1.00 0.00 H new ATOM 892 N ARG S 55 -2.006 -0.035 4.362 1.00 0.00 N ATOM 893 CA ARG S 55 -2.288 -0.849 3.190 1.00 0.00 C ATOM 894 C ARG S 55 -2.214 -2.334 3.515 1.00 0.00 C ATOM 895 O ARG S 55 -2.934 -3.114 2.916 1.00 0.00 O ATOM 896 CB ARG S 55 -1.363 -0.464 2.021 1.00 0.00 C ATOM 897 CG ARG S 55 -1.973 0.571 1.065 1.00 0.00 C ATOM 898 CD ARG S 55 -2.735 1.710 1.753 1.00 0.00 C ATOM 899 NE ARG S 55 -4.160 1.410 1.880 1.00 0.00 N ATOM 900 CZ ARG S 55 -5.025 2.315 2.388 1.00 0.00 C ATOM 901 NH1 ARG S 55 -4.570 3.500 2.781 1.00 0.00 N ATOM 902 NH2 ARG S 55 -6.318 2.019 2.496 1.00 0.00 N ATOM 0 H ARG S 55 -1.125 0.479 4.332 1.00 0.00 H new ATOM 0 HA ARG S 55 -3.312 -0.647 2.874 1.00 0.00 H new ATOM 0 HB2 ARG S 55 -0.430 -0.069 2.423 1.00 0.00 H new ATOM 0 HB3 ARG S 55 -1.112 -1.362 1.457 1.00 0.00 H new ATOM 0 HG2 ARG S 55 -1.175 1.000 0.459 1.00 0.00 H new ATOM 0 HG3 ARG S 55 -2.651 0.059 0.382 1.00 0.00 H new ATOM 0 HD2 ARG S 55 -2.311 1.886 2.742 1.00 0.00 H new ATOM 0 HD3 ARG S 55 -2.607 2.630 1.183 1.00 0.00 H new ATOM 0 HE ARG S 55 -4.508 0.500 1.579 1.00 0.00 H new ATOM 0 HH11 ARG S 55 -3.577 3.718 2.698 1.00 0.00 H new ATOM 0 HH12 ARG S 55 -5.214 4.191 3.166 1.00 0.00 H new ATOM 0 HH21 ARG S 55 -6.659 1.106 2.195 1.00 0.00 H new ATOM 0 HH22 ARG S 55 -6.968 2.705 2.880 1.00 0.00 H new ATOM 916 N LEU S 56 -1.358 -2.706 4.479 1.00 0.00 N ATOM 917 CA LEU S 56 -1.289 -4.111 4.869 1.00 0.00 C ATOM 918 C LEU S 56 -2.678 -4.631 5.275 1.00 0.00 C ATOM 919 O LEU S 56 -3.113 -5.673 4.807 1.00 0.00 O ATOM 920 CB LEU S 56 -0.253 -4.318 5.990 1.00 0.00 C ATOM 921 CG LEU S 56 1.147 -4.683 5.472 1.00 0.00 C ATOM 922 CD1 LEU S 56 2.188 -4.493 6.580 1.00 0.00 C ATOM 923 CD2 LEU S 56 1.185 -6.127 4.948 1.00 0.00 C ATOM 0 H LEU S 56 -0.730 -2.079 4.982 1.00 0.00 H new ATOM 0 HA LEU S 56 -0.959 -4.693 4.008 1.00 0.00 H new ATOM 0 HB2 LEU S 56 -0.186 -3.407 6.584 1.00 0.00 H new ATOM 0 HB3 LEU S 56 -0.603 -5.107 6.656 1.00 0.00 H new ATOM 0 HG LEU S 56 1.385 -4.017 4.643 1.00 0.00 H new ATOM 0 HD11 LEU S 56 3.176 -4.755 6.200 1.00 0.00 H new ATOM 0 HD12 LEU S 56 2.188 -3.452 6.904 1.00 0.00 H new ATOM 0 HD13 LEU S 56 1.942 -5.136 7.425 1.00 0.00 H new ATOM 0 HD21 LEU S 56 2.188 -6.357 4.588 1.00 0.00 H new ATOM 0 HD22 LEU S 56 0.922 -6.813 5.753 1.00 0.00 H new ATOM 0 HD23 LEU S 56 0.472 -6.236 4.131 1.00 0.00 H new ATOM 935 N ILE S 57 -3.370 -3.837 6.115 1.00 0.00 N ATOM 936 CA ILE S 57 -4.717 -4.247 6.528 1.00 0.00 C ATOM 937 C ILE S 57 -5.649 -4.365 5.298 1.00 0.00 C ATOM 938 O ILE S 57 -6.381 -5.334 5.124 1.00 0.00 O ATOM 939 CB ILE S 57 -5.261 -3.263 7.585 1.00 0.00 C ATOM 940 CG1 ILE S 57 -4.311 -3.158 8.801 1.00 0.00 C ATOM 941 CG2 ILE S 57 -6.680 -3.633 8.051 1.00 0.00 C ATOM 942 CD1 ILE S 57 -3.860 -1.721 9.064 1.00 0.00 C ATOM 0 H ILE S 57 -3.037 -2.954 6.502 1.00 0.00 H new ATOM 0 HA ILE S 57 -4.674 -5.234 6.987 1.00 0.00 H new ATOM 0 HB ILE S 57 -5.315 -2.289 7.099 1.00 0.00 H new ATOM 0 HG12 ILE S 57 -4.814 -3.546 9.687 1.00 0.00 H new ATOM 0 HG13 ILE S 57 -3.436 -3.785 8.631 1.00 0.00 H new ATOM 0 HG21 ILE S 57 -7.019 -2.911 8.794 1.00 0.00 H new ATOM 0 HG22 ILE S 57 -7.358 -3.620 7.198 1.00 0.00 H new ATOM 0 HG23 ILE S 57 -6.670 -4.630 8.492 1.00 0.00 H new ATOM 0 HD11 ILE S 57 -3.195 -1.701 9.927 1.00 0.00 H new ATOM 0 HD12 ILE S 57 -3.332 -1.340 8.190 1.00 0.00 H new ATOM 0 HD13 ILE S 57 -4.731 -1.097 9.262 1.00 0.00 H new ATOM 954 N ALA S 58 -5.540 -3.335 4.436 1.00 0.00 N ATOM 955 CA ALA S 58 -6.361 -3.307 3.226 1.00 0.00 C ATOM 956 C ALA S 58 -6.121 -4.548 2.336 1.00 0.00 C ATOM 957 O ALA S 58 -7.032 -5.122 1.757 1.00 0.00 O ATOM 958 CB ALA S 58 -6.064 -2.020 2.443 1.00 0.00 C ATOM 0 H ALA S 58 -4.912 -2.540 4.554 1.00 0.00 H new ATOM 0 HA ALA S 58 -7.409 -3.326 3.524 1.00 0.00 H new ATOM 0 HB1 ALA S 58 -6.674 -1.995 1.540 1.00 0.00 H new ATOM 0 HB2 ALA S 58 -6.298 -1.155 3.063 1.00 0.00 H new ATOM 0 HB3 ALA S 58 -5.009 -1.996 2.169 1.00 0.00 H new ATOM 964 N HIS S 59 -4.834 -4.926 2.269 1.00 0.00 N ATOM 965 CA HIS S 59 -4.400 -6.042 1.446 1.00 0.00 C ATOM 966 C HIS S 59 -4.764 -7.370 2.083 1.00 0.00 C ATOM 967 O HIS S 59 -5.010 -8.344 1.390 1.00 0.00 O ATOM 968 CB HIS S 59 -2.888 -5.988 1.216 1.00 0.00 C ATOM 969 CG HIS S 59 -2.626 -4.954 0.155 1.00 0.00 C ATOM 970 ND1 HIS S 59 -3.121 -5.024 -1.100 1.00 0.00 N ATOM 971 CD2 HIS S 59 -1.882 -3.778 0.276 1.00 0.00 C ATOM 972 CE1 HIS S 59 -2.692 -3.914 -1.721 1.00 0.00 C ATOM 973 NE2 HIS S 59 -1.943 -3.145 -0.911 1.00 0.00 N ATOM 0 H HIS S 59 -4.081 -4.466 2.781 1.00 0.00 H new ATOM 0 HA HIS S 59 -4.915 -5.960 0.489 1.00 0.00 H new ATOM 0 HB2 HIS S 59 -2.369 -5.729 2.139 1.00 0.00 H new ATOM 0 HB3 HIS S 59 -2.513 -6.962 0.902 1.00 0.00 H new ATOM 0 HD1 HIS S 59 -3.700 -5.766 -1.494 1.00 0.00 H new ATOM 0 HD2 HIS S 59 -1.356 -3.440 1.157 1.00 0.00 H new ATOM 0 HE1 HIS S 59 -2.921 -3.668 -2.747 1.00 0.00 H new ATOM 982 N ARG S 60 -4.809 -7.369 3.425 1.00 0.00 N ATOM 983 CA ARG S 60 -5.278 -8.562 4.112 1.00 0.00 C ATOM 984 C ARG S 60 -6.729 -8.833 3.703 1.00 0.00 C ATOM 985 O ARG S 60 -7.064 -9.919 3.243 1.00 0.00 O ATOM 986 CB ARG S 60 -5.116 -8.403 5.632 1.00 0.00 C ATOM 987 CG ARG S 60 -3.645 -8.324 6.076 1.00 0.00 C ATOM 988 CD ARG S 60 -3.076 -9.648 6.595 1.00 0.00 C ATOM 989 NE ARG S 60 -3.206 -10.685 5.573 1.00 0.00 N ATOM 990 CZ ARG S 60 -2.432 -11.790 5.519 1.00 0.00 C ATOM 991 NH1 ARG S 60 -1.512 -12.001 6.457 1.00 0.00 N ATOM 992 NH2 ARG S 60 -2.597 -12.661 4.523 1.00 0.00 N ATOM 0 H ARG S 60 -4.538 -6.590 4.025 1.00 0.00 H new ATOM 0 HA ARG S 60 -4.678 -9.425 3.824 1.00 0.00 H new ATOM 0 HB2 ARG S 60 -5.636 -7.501 5.955 1.00 0.00 H new ATOM 0 HB3 ARG S 60 -5.596 -9.244 6.133 1.00 0.00 H new ATOM 0 HG2 ARG S 60 -3.040 -7.986 5.234 1.00 0.00 H new ATOM 0 HG3 ARG S 60 -3.553 -7.570 6.858 1.00 0.00 H new ATOM 0 HD2 ARG S 60 -2.027 -9.521 6.865 1.00 0.00 H new ATOM 0 HD3 ARG S 60 -3.604 -9.950 7.500 1.00 0.00 H new ATOM 0 HE ARG S 60 -3.924 -10.567 4.858 1.00 0.00 H new ATOM 0 HH11 ARG S 60 -1.393 -11.329 7.215 1.00 0.00 H new ATOM 0 HH12 ARG S 60 -0.926 -12.835 6.418 1.00 0.00 H new ATOM 0 HH21 ARG S 60 -3.304 -12.490 3.808 1.00 0.00 H new ATOM 0 HH22 ARG S 60 -2.016 -13.498 4.476 1.00 0.00 H new ATOM 1006 N LEU S 61 -7.533 -7.754 3.816 1.00 0.00 N ATOM 1007 CA LEU S 61 -8.899 -7.801 3.301 1.00 0.00 C ATOM 1008 C LEU S 61 -8.910 -8.287 1.837 1.00 0.00 C ATOM 1009 O LEU S 61 -9.607 -9.229 1.488 1.00 0.00 O ATOM 1010 CB LEU S 61 -9.598 -6.438 3.500 1.00 0.00 C ATOM 1011 CG LEU S 61 -10.924 -6.279 2.719 1.00 0.00 C ATOM 1012 CD1 LEU S 61 -11.990 -5.533 3.532 1.00 0.00 C ATOM 1013 CD2 LEU S 61 -10.720 -5.593 1.356 1.00 0.00 C ATOM 0 H LEU S 61 -7.262 -6.870 4.247 1.00 0.00 H new ATOM 0 HA LEU S 61 -9.477 -8.530 3.869 1.00 0.00 H new ATOM 0 HB2 LEU S 61 -9.797 -6.297 4.562 1.00 0.00 H new ATOM 0 HB3 LEU S 61 -8.914 -5.645 3.196 1.00 0.00 H new ATOM 0 HG LEU S 61 -11.284 -7.292 2.537 1.00 0.00 H new ATOM 0 HD11 LEU S 61 -12.903 -5.446 2.942 1.00 0.00 H new ATOM 0 HD12 LEU S 61 -12.201 -6.085 4.448 1.00 0.00 H new ATOM 0 HD13 LEU S 61 -11.625 -4.537 3.784 1.00 0.00 H new ATOM 0 HD21 LEU S 61 -11.679 -5.504 0.846 1.00 0.00 H new ATOM 0 HD22 LEU S 61 -10.297 -4.600 1.508 1.00 0.00 H new ATOM 0 HD23 LEU S 61 -10.039 -6.188 0.747 1.00 0.00 H new ATOM 1025 N ALA S 62 -8.078 -7.632 1.010 1.00 0.00 N ATOM 1026 CA ALA S 62 -8.069 -7.957 -0.412 1.00 0.00 C ATOM 1027 C ALA S 62 -7.704 -9.432 -0.667 1.00 0.00 C ATOM 1028 O ALA S 62 -8.170 -10.043 -1.612 1.00 0.00 O ATOM 1029 CB ALA S 62 -7.096 -7.033 -1.150 1.00 0.00 C ATOM 0 H ALA S 62 -7.427 -6.900 1.295 1.00 0.00 H new ATOM 0 HA ALA S 62 -9.078 -7.804 -0.794 1.00 0.00 H new ATOM 0 HB1 ALA S 62 -7.094 -7.280 -2.212 1.00 0.00 H new ATOM 0 HB2 ALA S 62 -7.408 -5.997 -1.020 1.00 0.00 H new ATOM 0 HB3 ALA S 62 -6.093 -7.163 -0.745 1.00 0.00 H new ATOM 1035 N SER S 63 -6.859 -9.967 0.228 1.00 0.00 N ATOM 1036 CA SER S 63 -6.365 -11.330 0.095 1.00 0.00 C ATOM 1037 C SER S 63 -7.506 -12.338 0.317 1.00 0.00 C ATOM 1038 O SER S 63 -7.725 -13.242 -0.477 1.00 0.00 O ATOM 1039 CB SER S 63 -5.215 -11.518 1.106 1.00 0.00 C ATOM 1040 OG SER S 63 -4.363 -12.630 0.887 1.00 0.00 O ATOM 0 H SER S 63 -6.509 -9.471 1.047 1.00 0.00 H new ATOM 0 HA SER S 63 -5.986 -11.510 -0.911 1.00 0.00 H new ATOM 0 HB2 SER S 63 -4.606 -10.614 1.103 1.00 0.00 H new ATOM 0 HB3 SER S 63 -5.647 -11.609 2.103 1.00 0.00 H new ATOM 0 HG SER S 63 -3.774 -12.748 1.661 1.00 0.00 H new ATOM 1046 N VAL S 64 -8.239 -12.120 1.430 1.00 0.00 N ATOM 1047 CA VAL S 64 -9.350 -13.033 1.720 1.00 0.00 C ATOM 1048 C VAL S 64 -10.514 -12.814 0.735 1.00 0.00 C ATOM 1049 O VAL S 64 -11.216 -13.739 0.359 1.00 0.00 O ATOM 1050 CB VAL S 64 -9.844 -12.929 3.190 1.00 0.00 C ATOM 1051 CG1 VAL S 64 -9.477 -14.187 3.987 1.00 0.00 C ATOM 1052 CG2 VAL S 64 -9.355 -11.681 3.932 1.00 0.00 C ATOM 0 H VAL S 64 -8.092 -11.367 2.102 1.00 0.00 H new ATOM 0 HA VAL S 64 -8.966 -14.044 1.588 1.00 0.00 H new ATOM 0 HB VAL S 64 -10.928 -12.839 3.118 1.00 0.00 H new ATOM 0 HG11 VAL S 64 -9.835 -14.086 5.012 1.00 0.00 H new ATOM 0 HG12 VAL S 64 -9.941 -15.059 3.525 1.00 0.00 H new ATOM 0 HG13 VAL S 64 -8.394 -14.312 3.992 1.00 0.00 H new ATOM 0 HG21 VAL S 64 -9.745 -11.687 4.950 1.00 0.00 H new ATOM 0 HG22 VAL S 64 -8.265 -11.678 3.961 1.00 0.00 H new ATOM 0 HG23 VAL S 64 -9.706 -10.789 3.414 1.00 0.00 H new ATOM 1062 N ASN S 65 -10.706 -11.535 0.376 1.00 0.00 N ATOM 1063 CA ASN S 65 -11.888 -11.181 -0.409 1.00 0.00 C ATOM 1064 C ASN S 65 -11.666 -11.488 -1.901 1.00 0.00 C ATOM 1065 O ASN S 65 -12.616 -11.750 -2.626 1.00 0.00 O ATOM 1066 CB ASN S 65 -12.276 -9.707 -0.171 1.00 0.00 C ATOM 1067 CG ASN S 65 -12.978 -9.527 1.187 1.00 0.00 C ATOM 1068 OD1 ASN S 65 -14.180 -9.314 1.265 1.00 0.00 O ATOM 1069 ND2 ASN S 65 -12.191 -9.658 2.259 1.00 0.00 N ATOM 0 H ASN S 65 -10.084 -10.760 0.607 1.00 0.00 H new ATOM 0 HA ASN S 65 -12.725 -11.795 -0.077 1.00 0.00 H new ATOM 0 HB2 ASN S 65 -11.383 -9.083 -0.207 1.00 0.00 H new ATOM 0 HB3 ASN S 65 -12.934 -9.368 -0.971 1.00 0.00 H new ATOM 0 HD21 ASN S 65 -12.588 -9.581 3.195 1.00 0.00 H new ATOM 0 HD22 ASN S 65 -11.193 -9.835 2.141 1.00 0.00 H new