USER MOD reduce.3.24.130724 H: found=0, std=0, add=344, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 344 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 31 CYS SG : rot 180:sc= 0.166 USER MOD Set 1.2: A 34 CYS SG : rot 26:sc= -6.82! USER MOD Single : A 21 LYS NZ :NH3+ 144:sc= -4.23! (180deg=-6.92!) USER MOD Single : A 22 ASN : amide:sc= -1.81 K(o=-1.8,f=-0.029) USER MOD Single : A 24 HIS : no HD1:sc= -2.66 K(o=-2.7,f=-4.9) USER MOD Single : A 28 TYR OH : rot 130:sc= 0.13 USER MOD Single : A 29 ASN : amide:sc= -0.457! K(o=-0.46!,f=-1.6) USER MOD Single : A 30 MET CE :methyl -135:sc= -1.13 (180deg=-2.92!) USER MOD Single : A 32 LYS NZ :NH3+ -155:sc=-0.00953 (180deg=-0.33) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 ASN : amide:sc= -1.95! C(o=-2!,f=-2.7!) USER MOD Single : A 37 ASN : amide:sc= 0 X(o=0,f=-0.096) USER MOD Single : A 38 SER OG : rot -64:sc= 1.2 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 47 HIS : no HE2:sc= -1.66 K(o=-1.7,f=-2.9!) USER MOD Single : A 49 HIS : no HD1:sc= -16.3! C(o=-16!,f=-22!) USER MOD Single : A 54 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 55 TYR OH : rot 180:sc= 0 USER MOD Single : A 56 THR OG1 : rot 180:sc=-0.00717 USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 231 N ARG A 16 -4.702 1.647 -5.533 1.00 0.00 N ATOM 232 CA ARG A 16 -4.033 0.932 -4.454 1.00 0.00 C ATOM 233 C ARG A 16 -4.380 1.551 -3.104 1.00 0.00 C ATOM 234 O ARG A 16 -3.989 2.680 -2.807 1.00 0.00 O ATOM 235 CB ARG A 16 -2.518 0.981 -4.659 1.00 0.00 C ATOM 236 CG ARG A 16 -2.024 -0.363 -5.199 1.00 0.00 C ATOM 237 CD ARG A 16 -0.783 -0.135 -6.064 1.00 0.00 C ATOM 238 NE ARG A 16 -0.087 1.071 -5.633 1.00 0.00 N ATOM 239 CZ ARG A 16 1.206 1.248 -5.882 1.00 0.00 C ATOM 240 NH1 ARG A 16 1.882 0.328 -6.514 1.00 0.00 N ATOM 241 NH2 ARG A 16 1.800 2.342 -5.491 1.00 0.00 N ATOM 0 HA ARG A 16 -4.372 -0.104 -4.466 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -2.262 1.779 -5.355 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -2.021 1.209 -3.716 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -1.788 -1.035 -4.374 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -2.807 -0.842 -5.786 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -0.117 -0.994 -5.991 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -1.072 -0.043 -7.111 1.00 0.00 H new ATOM 0 HE ARG A 16 -0.603 1.793 -5.130 1.00 0.00 H new ATOM 0 HH11 ARG A 16 1.418 -0.528 -6.817 1.00 0.00 H new ATOM 0 HH12 ARG A 16 2.875 0.465 -6.705 1.00 0.00 H new ATOM 0 HH21 ARG A 16 1.272 3.060 -4.995 1.00 0.00 H new ATOM 0 HH22 ARG A 16 2.793 2.479 -5.681 1.00 0.00 H new ATOM 255 N ASP A 17 -5.115 0.802 -2.288 1.00 0.00 N ATOM 256 CA ASP A 17 -5.507 1.285 -0.968 1.00 0.00 C ATOM 257 C ASP A 17 -4.411 2.165 -0.378 1.00 0.00 C ATOM 258 O ASP A 17 -3.231 1.991 -0.681 1.00 0.00 O ATOM 259 CB ASP A 17 -5.772 0.103 -0.034 1.00 0.00 C ATOM 260 CG ASP A 17 -4.733 -0.986 -0.268 1.00 0.00 C ATOM 261 OD1 ASP A 17 -4.277 -1.110 -1.392 1.00 0.00 O ATOM 262 OD2 ASP A 17 -4.406 -1.679 0.682 1.00 0.00 O ATOM 0 H ASP A 17 -5.449 -0.135 -2.515 1.00 0.00 H new ATOM 0 HA ASP A 17 -6.418 1.874 -1.072 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -5.737 0.434 1.004 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -6.772 -0.293 -0.209 1.00 0.00 H new ATOM 267 N TRP A 18 -4.808 3.114 0.464 1.00 0.00 N ATOM 268 CA TRP A 18 -3.847 4.016 1.084 1.00 0.00 C ATOM 269 C TRP A 18 -4.219 4.299 2.533 1.00 0.00 C ATOM 270 O TRP A 18 -5.373 4.157 2.934 1.00 0.00 O ATOM 271 CB TRP A 18 -3.792 5.333 0.314 1.00 0.00 C ATOM 272 CG TRP A 18 -5.151 5.644 -0.225 1.00 0.00 C ATOM 273 CD1 TRP A 18 -5.516 5.534 -1.522 1.00 0.00 C ATOM 274 CD2 TRP A 18 -6.333 6.103 0.495 1.00 0.00 C ATOM 275 NE1 TRP A 18 -6.844 5.898 -1.647 1.00 0.00 N ATOM 276 CE2 TRP A 18 -7.391 6.257 -0.432 1.00 0.00 C ATOM 277 CE3 TRP A 18 -6.586 6.401 1.845 1.00 0.00 C ATOM 278 CZ2 TRP A 18 -8.656 6.689 -0.031 1.00 0.00 C ATOM 279 CZ3 TRP A 18 -7.858 6.835 2.253 1.00 0.00 C ATOM 280 CH2 TRP A 18 -8.891 6.980 1.316 1.00 0.00 C ATOM 0 H TRP A 18 -5.779 3.277 0.730 1.00 0.00 H new ATOM 0 HA TRP A 18 -2.870 3.533 1.060 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -3.454 6.137 0.968 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -3.072 5.262 -0.501 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -4.874 5.214 -2.330 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -7.356 5.901 -2.529 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -5.796 6.295 2.574 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -9.448 6.798 -0.757 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -8.041 7.058 3.294 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -9.867 7.316 1.634 1.00 0.00 H new ATOM 291 N ARG A 19 -3.367 4.671 3.294 1.00 0.00 N ATOM 292 CA ARG A 19 -3.570 4.985 4.698 1.00 0.00 C ATOM 293 C ARG A 19 -2.738 6.207 5.081 1.00 0.00 C ATOM 294 O ARG A 19 -1.938 6.550 4.418 1.00 0.00 O ATOM 295 CB ARG A 19 -3.172 3.780 5.548 1.00 0.00 C ATOM 296 CG ARG A 19 -3.645 3.980 6.989 1.00 0.00 C ATOM 297 CD ARG A 19 -4.640 2.877 7.358 1.00 0.00 C ATOM 298 NE ARG A 19 -4.046 1.566 7.125 1.00 0.00 N ATOM 299 CZ ARG A 19 -3.478 0.882 8.115 1.00 0.00 C ATOM 300 NH1 ARG A 19 -3.446 1.384 9.320 1.00 0.00 N ATOM 301 NH2 ARG A 19 -2.954 -0.290 7.885 1.00 0.00 N ATOM 0 H ARG A 19 -2.399 4.799 3.000 1.00 0.00 H new ATOM 0 HA ARG A 19 -4.621 5.213 4.875 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -3.611 2.872 5.135 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -2.090 3.650 5.526 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -2.793 3.958 7.669 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -4.114 4.958 7.097 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -4.929 2.973 8.405 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -5.549 2.983 6.765 1.00 0.00 H new ATOM 0 HE ARG A 19 -4.066 1.166 6.187 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -3.856 2.300 9.502 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -3.011 0.860 10.079 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -2.979 -0.684 6.945 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -2.519 -0.812 8.646 1.00 0.00 H new ATOM 315 N VAL A 20 -2.947 6.877 6.206 1.00 0.00 N ATOM 316 CA VAL A 20 -2.216 8.059 6.650 1.00 0.00 C ATOM 317 C VAL A 20 -1.372 7.739 7.878 1.00 0.00 C ATOM 318 O VAL A 20 -1.880 7.234 8.879 1.00 0.00 O ATOM 319 CB VAL A 20 -3.199 9.184 6.983 1.00 0.00 C ATOM 320 CG1 VAL A 20 -2.481 10.532 6.889 1.00 0.00 C ATOM 321 CG2 VAL A 20 -4.362 9.154 5.989 1.00 0.00 C ATOM 0 H VAL A 20 -3.669 6.597 6.870 1.00 0.00 H new ATOM 0 HA VAL A 20 -1.555 8.379 5.844 1.00 0.00 H new ATOM 0 HB VAL A 20 -3.582 9.046 7.994 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -3.180 11.334 7.126 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -1.652 10.553 7.596 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -2.099 10.671 5.878 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -5.063 9.955 6.225 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -3.980 9.293 4.978 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -4.873 8.193 6.055 1.00 0.00 H new ATOM 331 N LYS A 21 -0.076 8.026 7.788 1.00 0.00 N ATOM 332 CA LYS A 21 0.836 7.753 8.892 1.00 0.00 C ATOM 333 C LYS A 21 1.484 9.037 9.406 1.00 0.00 C ATOM 334 O LYS A 21 2.471 9.517 8.847 1.00 0.00 O ATOM 335 CB LYS A 21 1.921 6.777 8.436 1.00 0.00 C ATOM 336 CG LYS A 21 2.795 6.386 9.630 1.00 0.00 C ATOM 337 CD LYS A 21 2.817 4.862 9.772 1.00 0.00 C ATOM 338 CE LYS A 21 1.497 4.384 10.379 1.00 0.00 C ATOM 339 NZ LYS A 21 1.379 2.907 10.209 1.00 0.00 N ATOM 0 H LYS A 21 0.363 8.444 6.968 1.00 0.00 H new ATOM 0 HA LYS A 21 0.261 7.312 9.706 1.00 0.00 H new ATOM 0 HB2 LYS A 21 1.465 5.888 8.000 1.00 0.00 H new ATOM 0 HB3 LYS A 21 2.533 7.235 7.659 1.00 0.00 H new ATOM 0 HG2 LYS A 21 3.808 6.763 9.491 1.00 0.00 H new ATOM 0 HG3 LYS A 21 2.408 6.841 10.542 1.00 0.00 H new ATOM 0 HD2 LYS A 21 2.970 4.398 8.798 1.00 0.00 H new ATOM 0 HD3 LYS A 21 3.651 4.558 10.404 1.00 0.00 H new ATOM 0 HE2 LYS A 21 1.455 4.644 11.437 1.00 0.00 H new ATOM 0 HE3 LYS A 21 0.659 4.885 9.895 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 0.910 2.498 11.042 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 0.818 2.699 9.359 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 2.327 2.492 10.108 1.00 0.00 H new ATOM 353 N ASN A 22 0.927 9.572 10.484 1.00 0.00 N ATOM 354 CA ASN A 22 1.447 10.790 11.100 1.00 0.00 C ATOM 355 C ASN A 22 2.164 11.689 10.092 1.00 0.00 C ATOM 356 O ASN A 22 3.369 11.561 9.878 1.00 0.00 O ATOM 357 CB ASN A 22 2.417 10.423 12.223 1.00 0.00 C ATOM 358 CG ASN A 22 2.198 11.338 13.421 1.00 0.00 C ATOM 359 OD1 ASN A 22 2.406 10.930 14.563 1.00 0.00 O ATOM 360 ND2 ASN A 22 1.785 12.562 13.229 1.00 0.00 N ATOM 0 H ASN A 22 0.111 9.181 10.954 1.00 0.00 H new ATOM 0 HA ASN A 22 0.595 11.344 11.495 1.00 0.00 H new ATOM 0 HB2 ASN A 22 2.269 9.384 12.517 1.00 0.00 H new ATOM 0 HB3 ASN A 22 3.445 10.512 11.870 1.00 0.00 H new ATOM 0 HD21 ASN A 22 1.635 13.180 14.026 1.00 0.00 H new ATOM 0 HD22 ASN A 22 1.613 12.900 12.282 1.00 0.00 H new ATOM 367 N ARG A 23 1.418 12.620 9.503 1.00 0.00 N ATOM 368 CA ARG A 23 1.989 13.567 8.545 1.00 0.00 C ATOM 369 C ARG A 23 2.437 12.878 7.262 1.00 0.00 C ATOM 370 O ARG A 23 2.705 13.540 6.259 1.00 0.00 O ATOM 371 CB ARG A 23 3.184 14.286 9.177 1.00 0.00 C ATOM 372 CG ARG A 23 2.844 14.689 10.613 1.00 0.00 C ATOM 373 CD ARG A 23 1.525 15.465 10.631 1.00 0.00 C ATOM 374 NE ARG A 23 1.575 16.575 9.685 1.00 0.00 N ATOM 375 CZ ARG A 23 0.488 17.286 9.403 1.00 0.00 C ATOM 376 NH1 ARG A 23 -0.649 16.988 9.968 1.00 0.00 N ATOM 377 NH2 ARG A 23 0.557 18.281 8.561 1.00 0.00 N ATOM 0 H ARG A 23 0.419 12.740 9.671 1.00 0.00 H new ATOM 0 HA ARG A 23 1.210 14.284 8.288 1.00 0.00 H new ATOM 0 HB2 ARG A 23 4.058 13.635 9.169 1.00 0.00 H new ATOM 0 HB3 ARG A 23 3.440 15.170 8.592 1.00 0.00 H new ATOM 0 HG2 ARG A 23 2.764 13.802 11.241 1.00 0.00 H new ATOM 0 HG3 ARG A 23 3.644 15.302 11.028 1.00 0.00 H new ATOM 0 HD2 ARG A 23 0.700 14.799 10.377 1.00 0.00 H new ATOM 0 HD3 ARG A 23 1.332 15.843 11.635 1.00 0.00 H new ATOM 0 HE ARG A 23 2.459 16.809 9.233 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -0.703 16.210 10.625 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -1.484 17.533 9.752 1.00 0.00 H new ATOM 0 HH21 ARG A 23 1.446 18.514 8.118 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -0.278 18.826 8.346 1.00 0.00 H new ATOM 391 N HIS A 24 2.524 11.555 7.289 1.00 0.00 N ATOM 392 CA HIS A 24 2.948 10.819 6.108 1.00 0.00 C ATOM 393 C HIS A 24 1.783 10.045 5.505 1.00 0.00 C ATOM 394 O HIS A 24 0.822 9.705 6.196 1.00 0.00 O ATOM 395 CB HIS A 24 4.066 9.841 6.470 1.00 0.00 C ATOM 396 CG HIS A 24 5.116 10.555 7.276 1.00 0.00 C ATOM 397 ND1 HIS A 24 5.317 11.924 7.182 1.00 0.00 N ATOM 398 CD2 HIS A 24 6.029 10.105 8.197 1.00 0.00 C ATOM 399 CE1 HIS A 24 6.315 12.246 8.026 1.00 0.00 C ATOM 400 NE2 HIS A 24 6.784 11.174 8.670 1.00 0.00 N ATOM 0 H HIS A 24 2.310 10.978 8.102 1.00 0.00 H new ATOM 0 HA HIS A 24 3.313 11.539 5.376 1.00 0.00 H new ATOM 0 HB2 HIS A 24 3.661 9.005 7.040 1.00 0.00 H new ATOM 0 HB3 HIS A 24 4.508 9.426 5.564 1.00 0.00 H new ATOM 0 HD2 HIS A 24 6.144 9.077 8.507 1.00 0.00 H new ATOM 0 HE1 HIS A 24 6.691 13.249 8.165 1.00 0.00 H new ATOM 0 HE2 HIS A 24 7.534 11.145 9.360 1.00 0.00 H new ATOM 409 N LEU A 25 1.890 9.758 4.215 1.00 0.00 N ATOM 410 CA LEU A 25 0.857 9.007 3.514 1.00 0.00 C ATOM 411 C LEU A 25 1.383 7.629 3.166 1.00 0.00 C ATOM 412 O LEU A 25 2.458 7.502 2.585 1.00 0.00 O ATOM 413 CB LEU A 25 0.457 9.721 2.226 1.00 0.00 C ATOM 414 CG LEU A 25 -0.570 10.808 2.542 1.00 0.00 C ATOM 415 CD1 LEU A 25 -1.892 10.159 2.963 1.00 0.00 C ATOM 416 CD2 LEU A 25 -0.045 11.685 3.681 1.00 0.00 C ATOM 0 H LEU A 25 2.681 10.033 3.633 1.00 0.00 H new ATOM 0 HA LEU A 25 -0.014 8.926 4.164 1.00 0.00 H new ATOM 0 HB2 LEU A 25 1.335 10.162 1.755 1.00 0.00 H new ATOM 0 HB3 LEU A 25 0.039 9.007 1.517 1.00 0.00 H new ATOM 0 HG LEU A 25 -0.736 11.421 1.656 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -2.623 10.936 3.188 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -2.265 9.534 2.152 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -1.730 9.545 3.849 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -0.775 12.461 3.909 1.00 0.00 H new ATOM 0 HD22 LEU A 25 0.120 11.071 4.566 1.00 0.00 H new ATOM 0 HD23 LEU A 25 0.895 12.148 3.380 1.00 0.00 H new ATOM 428 N ARG A 26 0.488 6.570 3.496 1.00 0.00 N ATOM 429 CA ARG A 26 0.926 5.218 3.205 1.00 0.00 C ATOM 430 C ARG A 26 0.072 4.589 2.118 1.00 0.00 C ATOM 431 O ARG A 26 -1.022 4.507 2.158 1.00 0.00 O ATOM 432 CB ARG A 26 0.859 4.356 4.463 1.00 0.00 C ATOM 433 CG ARG A 26 1.677 3.073 4.249 1.00 0.00 C ATOM 434 CD ARG A 26 2.636 2.837 5.422 1.00 0.00 C ATOM 435 NE ARG A 26 1.991 2.013 6.438 1.00 0.00 N ATOM 436 CZ ARG A 26 2.548 1.829 7.629 1.00 0.00 C ATOM 437 NH1 ARG A 26 3.686 2.400 7.913 1.00 0.00 N ATOM 438 NH2 ARG A 26 1.956 1.078 8.515 1.00 0.00 N ATOM 0 H ARG A 26 -0.435 6.669 3.919 1.00 0.00 H new ATOM 0 HA ARG A 26 1.957 5.271 2.854 1.00 0.00 H new ATOM 0 HB2 ARG A 26 1.248 4.910 5.317 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -0.177 4.106 4.690 1.00 0.00 H new ATOM 0 HG2 ARG A 26 1.005 2.221 4.146 1.00 0.00 H new ATOM 0 HG3 ARG A 26 2.243 3.148 3.320 1.00 0.00 H new ATOM 0 HD2 ARG A 26 3.543 2.347 5.068 1.00 0.00 H new ATOM 0 HD3 ARG A 26 2.937 3.792 5.854 1.00 0.00 H new ATOM 0 HE ARG A 26 1.096 1.570 6.230 1.00 0.00 H new ATOM 0 HH11 ARG A 26 4.148 2.988 7.220 1.00 0.00 H new ATOM 0 HH12 ARG A 26 4.113 2.258 8.828 1.00 0.00 H new ATOM 0 HH21 ARG A 26 1.066 0.632 8.293 1.00 0.00 H new ATOM 0 HH22 ARG A 26 2.383 0.936 9.430 1.00 0.00 H new ATOM 452 N ILE A 27 0.737 4.107 1.080 1.00 0.00 N ATOM 453 CA ILE A 27 0.045 3.465 -0.023 1.00 0.00 C ATOM 454 C ILE A 27 0.334 1.966 0.002 1.00 0.00 C ATOM 455 O ILE A 27 1.309 1.523 0.608 1.00 0.00 O ATOM 456 CB ILE A 27 0.495 4.081 -1.359 1.00 0.00 C ATOM 457 CG1 ILE A 27 -0.622 4.975 -1.907 1.00 0.00 C ATOM 458 CG2 ILE A 27 0.806 2.985 -2.385 1.00 0.00 C ATOM 459 CD1 ILE A 27 -0.766 6.212 -1.018 1.00 0.00 C ATOM 0 H ILE A 27 1.751 4.148 0.979 1.00 0.00 H new ATOM 0 HA ILE A 27 -1.029 3.621 0.080 1.00 0.00 H new ATOM 0 HB ILE A 27 1.397 4.667 -1.184 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -0.395 5.274 -2.930 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -1.562 4.424 -1.937 1.00 0.00 H new ATOM 0 HG21 ILE A 27 1.122 3.443 -3.322 1.00 0.00 H new ATOM 0 HG22 ILE A 27 1.604 2.347 -2.005 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -0.087 2.384 -2.558 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -1.560 6.849 -1.407 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -1.013 5.903 -0.002 1.00 0.00 H new ATOM 0 HD13 ILE A 27 0.173 6.766 -1.011 1.00 0.00 H new ATOM 471 N TYR A 28 -0.375 1.234 -0.648 1.00 0.00 N ATOM 472 CA TYR A 28 -0.209 -0.214 -0.698 1.00 0.00 C ATOM 473 C TYR A 28 0.040 -0.669 -2.134 1.00 0.00 C ATOM 474 O TYR A 28 -0.264 0.054 -3.083 1.00 0.00 O ATOM 475 CB TYR A 28 -1.460 -0.896 -0.147 1.00 0.00 C ATOM 476 CG TYR A 28 -1.502 -0.735 1.355 1.00 0.00 C ATOM 477 CD1 TYR A 28 -0.513 -1.328 2.151 1.00 0.00 C ATOM 478 CD2 TYR A 28 -2.525 0.011 1.953 1.00 0.00 C ATOM 479 CE1 TYR A 28 -0.549 -1.176 3.543 1.00 0.00 C ATOM 480 CE2 TYR A 28 -2.562 0.162 3.344 1.00 0.00 C ATOM 481 CZ TYR A 28 -1.573 -0.431 4.139 1.00 0.00 C ATOM 482 OH TYR A 28 -1.608 -0.281 5.511 1.00 0.00 O ATOM 0 H TYR A 28 -1.151 1.574 -1.217 1.00 0.00 H new ATOM 0 HA TYR A 28 0.651 -0.492 -0.088 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -2.352 -0.459 -0.595 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -1.456 -1.954 -0.410 1.00 0.00 H new ATOM 0 HD1 TYR A 28 0.277 -1.903 1.691 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -3.286 0.470 1.340 1.00 0.00 H new ATOM 0 HE1 TYR A 28 0.213 -1.634 4.156 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -3.353 0.736 3.804 1.00 0.00 H new ATOM 0 HH TYR A 28 -1.714 0.667 5.734 1.00 0.00 H new ATOM 492 N ASN A 29 0.599 -1.865 -2.291 1.00 0.00 N ATOM 493 CA ASN A 29 0.884 -2.389 -3.623 1.00 0.00 C ATOM 494 C ASN A 29 -0.339 -3.095 -4.199 1.00 0.00 C ATOM 495 O ASN A 29 -0.399 -3.373 -5.397 1.00 0.00 O ATOM 496 CB ASN A 29 2.060 -3.366 -3.562 1.00 0.00 C ATOM 497 CG ASN A 29 2.263 -4.023 -4.923 1.00 0.00 C ATOM 498 OD1 ASN A 29 2.517 -3.337 -5.913 1.00 0.00 O ATOM 499 ND2 ASN A 29 2.167 -5.320 -5.033 1.00 0.00 N ATOM 0 H ASN A 29 0.861 -2.483 -1.523 1.00 0.00 H new ATOM 0 HA ASN A 29 1.142 -1.552 -4.271 1.00 0.00 H new ATOM 0 HB2 ASN A 29 2.966 -2.839 -3.265 1.00 0.00 H new ATOM 0 HB3 ASN A 29 1.872 -4.128 -2.806 1.00 0.00 H new ATOM 0 HD21 ASN A 29 2.303 -5.766 -5.940 1.00 0.00 H new ATOM 0 HD22 ASN A 29 1.957 -5.887 -4.212 1.00 0.00 H new ATOM 506 N MET A 30 -1.311 -3.382 -3.342 1.00 0.00 N ATOM 507 CA MET A 30 -2.528 -4.055 -3.783 1.00 0.00 C ATOM 508 C MET A 30 -3.749 -3.466 -3.087 1.00 0.00 C ATOM 509 O MET A 30 -3.718 -3.193 -1.889 1.00 0.00 O ATOM 510 CB MET A 30 -2.439 -5.551 -3.476 1.00 0.00 C ATOM 511 CG MET A 30 -1.267 -6.166 -4.247 1.00 0.00 C ATOM 512 SD MET A 30 0.189 -6.240 -3.177 1.00 0.00 S ATOM 513 CE MET A 30 -0.401 -7.551 -2.077 1.00 0.00 C ATOM 0 H MET A 30 -1.282 -3.162 -2.346 1.00 0.00 H new ATOM 0 HA MET A 30 -2.630 -3.909 -4.858 1.00 0.00 H new ATOM 0 HB2 MET A 30 -2.304 -5.705 -2.405 1.00 0.00 H new ATOM 0 HB3 MET A 30 -3.370 -6.045 -3.754 1.00 0.00 H new ATOM 0 HG2 MET A 30 -1.530 -7.166 -4.591 1.00 0.00 H new ATOM 0 HG3 MET A 30 -1.049 -5.571 -5.134 1.00 0.00 H new ATOM 0 HE1 MET A 30 -0.195 -7.278 -1.042 1.00 0.00 H new ATOM 0 HE2 MET A 30 -1.475 -7.683 -2.211 1.00 0.00 H new ATOM 0 HE3 MET A 30 0.111 -8.483 -2.315 1.00 0.00 H new ATOM 523 N CYS A 31 -4.823 -3.273 -3.843 1.00 0.00 N ATOM 524 CA CYS A 31 -6.048 -2.718 -3.278 1.00 0.00 C ATOM 525 C CYS A 31 -6.535 -3.573 -2.115 1.00 0.00 C ATOM 526 O CYS A 31 -6.015 -4.660 -1.872 1.00 0.00 O ATOM 527 CB CYS A 31 -7.139 -2.646 -4.350 1.00 0.00 C ATOM 528 SG CYS A 31 -6.404 -2.139 -5.924 1.00 0.00 S ATOM 0 H CYS A 31 -4.872 -3.490 -4.839 1.00 0.00 H new ATOM 0 HA CYS A 31 -5.832 -1.713 -2.914 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -7.623 -3.617 -4.458 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -7.911 -1.937 -4.052 1.00 0.00 H new ATOM 0 HG CYS A 31 -7.329 -2.080 -6.836 1.00 0.00 H new ATOM 533 N LYS A 32 -7.538 -3.074 -1.402 1.00 0.00 N ATOM 534 CA LYS A 32 -8.092 -3.798 -0.263 1.00 0.00 C ATOM 535 C LYS A 32 -8.576 -5.180 -0.685 1.00 0.00 C ATOM 536 O LYS A 32 -8.358 -6.167 0.018 1.00 0.00 O ATOM 537 CB LYS A 32 -9.262 -3.012 0.324 1.00 0.00 C ATOM 538 CG LYS A 32 -9.124 -2.938 1.846 1.00 0.00 C ATOM 539 CD LYS A 32 -10.494 -2.665 2.470 1.00 0.00 C ATOM 540 CE LYS A 32 -10.382 -1.512 3.469 1.00 0.00 C ATOM 541 NZ LYS A 32 -9.411 -1.875 4.540 1.00 0.00 N ATOM 0 H LYS A 32 -7.983 -2.176 -1.591 1.00 0.00 H new ATOM 0 HA LYS A 32 -7.309 -3.914 0.486 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -9.285 -2.007 -0.098 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -10.204 -3.491 0.058 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -8.717 -3.873 2.231 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -8.424 -2.149 2.120 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -11.216 -2.417 1.692 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -10.861 -3.560 2.972 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -10.055 -0.606 2.959 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -11.358 -1.299 3.905 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -9.628 -1.337 5.403 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -9.480 -2.893 4.741 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -8.446 -1.649 4.225 1.00 0.00 H new ATOM 555 N THR A 33 -9.237 -5.241 -1.834 1.00 0.00 N ATOM 556 CA THR A 33 -9.753 -6.504 -2.342 1.00 0.00 C ATOM 557 C THR A 33 -8.609 -7.450 -2.677 1.00 0.00 C ATOM 558 O THR A 33 -8.431 -8.481 -2.027 1.00 0.00 O ATOM 559 CB THR A 33 -10.598 -6.255 -3.593 1.00 0.00 C ATOM 560 OG1 THR A 33 -11.664 -5.373 -3.274 1.00 0.00 O ATOM 561 CG2 THR A 33 -11.164 -7.579 -4.099 1.00 0.00 C ATOM 0 H THR A 33 -9.427 -4.434 -2.429 1.00 0.00 H new ATOM 0 HA THR A 33 -10.373 -6.961 -1.571 1.00 0.00 H new ATOM 0 HB THR A 33 -9.976 -5.808 -4.369 1.00 0.00 H new ATOM 0 HG1 THR A 33 -12.205 -5.211 -4.075 1.00 0.00 H new ATOM 0 HG21 THR A 33 -11.766 -7.401 -4.990 1.00 0.00 H new ATOM 0 HG22 THR A 33 -10.345 -8.255 -4.344 1.00 0.00 H new ATOM 0 HG23 THR A 33 -11.786 -8.028 -3.325 1.00 0.00 H new ATOM 569 N CYS A 34 -7.834 -7.091 -3.692 1.00 0.00 N ATOM 570 CA CYS A 34 -6.707 -7.915 -4.100 1.00 0.00 C ATOM 571 C CYS A 34 -5.764 -8.133 -2.926 1.00 0.00 C ATOM 572 O CYS A 34 -5.086 -9.155 -2.849 1.00 0.00 O ATOM 573 CB CYS A 34 -5.947 -7.246 -5.247 1.00 0.00 C ATOM 574 SG CYS A 34 -5.660 -5.505 -4.846 1.00 0.00 S ATOM 0 H CYS A 34 -7.964 -6.242 -4.243 1.00 0.00 H new ATOM 0 HA CYS A 34 -7.089 -8.878 -4.438 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -4.997 -7.754 -5.413 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -6.518 -7.328 -6.172 1.00 0.00 H new ATOM 0 HG CYS A 34 -5.640 -5.355 -3.555 1.00 0.00 H new ATOM 579 N PHE A 35 -5.731 -7.166 -2.013 1.00 0.00 N ATOM 580 CA PHE A 35 -4.865 -7.264 -0.844 1.00 0.00 C ATOM 581 C PHE A 35 -5.234 -8.497 -0.038 1.00 0.00 C ATOM 582 O PHE A 35 -4.379 -9.319 0.291 1.00 0.00 O ATOM 583 CB PHE A 35 -5.008 -6.016 0.028 1.00 0.00 C ATOM 584 CG PHE A 35 -4.469 -6.310 1.407 1.00 0.00 C ATOM 585 CD1 PHE A 35 -3.142 -6.729 1.562 1.00 0.00 C ATOM 586 CD2 PHE A 35 -5.294 -6.168 2.527 1.00 0.00 C ATOM 587 CE1 PHE A 35 -2.640 -7.006 2.839 1.00 0.00 C ATOM 588 CE2 PHE A 35 -4.794 -6.446 3.805 1.00 0.00 C ATOM 589 CZ PHE A 35 -3.466 -6.864 3.961 1.00 0.00 C ATOM 0 H PHE A 35 -6.289 -6.313 -2.060 1.00 0.00 H new ATOM 0 HA PHE A 35 -3.830 -7.343 -1.177 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -4.465 -5.182 -0.418 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -6.055 -5.719 0.089 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -2.506 -6.838 0.696 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -6.317 -5.844 2.406 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -1.616 -7.329 2.959 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -5.432 -6.338 4.670 1.00 0.00 H new ATOM 0 HZ PHE A 35 -3.079 -7.077 4.947 1.00 0.00 H new ATOM 599 N ASN A 36 -6.519 -8.629 0.250 1.00 0.00 N ATOM 600 CA ASN A 36 -7.009 -9.777 0.987 1.00 0.00 C ATOM 601 C ASN A 36 -6.799 -11.020 0.145 1.00 0.00 C ATOM 602 O ASN A 36 -6.396 -12.073 0.642 1.00 0.00 O ATOM 603 CB ASN A 36 -8.497 -9.604 1.278 1.00 0.00 C ATOM 604 CG ASN A 36 -8.699 -8.503 2.312 1.00 0.00 C ATOM 605 OD1 ASN A 36 -9.136 -8.773 3.430 1.00 0.00 O ATOM 606 ND2 ASN A 36 -8.401 -7.270 2.002 1.00 0.00 N ATOM 0 H ASN A 36 -7.238 -7.956 -0.016 1.00 0.00 H new ATOM 0 HA ASN A 36 -6.471 -9.869 1.930 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -9.029 -9.355 0.360 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -8.916 -10.541 1.645 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -8.530 -6.526 2.688 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -8.039 -7.051 1.074 1.00 0.00 H new ATOM 613 N ASN A 37 -7.061 -10.867 -1.145 1.00 0.00 N ATOM 614 CA ASN A 37 -6.887 -11.957 -2.091 1.00 0.00 C ATOM 615 C ASN A 37 -5.413 -12.296 -2.207 1.00 0.00 C ATOM 616 O ASN A 37 -5.038 -13.457 -2.378 1.00 0.00 O ATOM 617 CB ASN A 37 -7.433 -11.554 -3.460 1.00 0.00 C ATOM 618 CG ASN A 37 -8.178 -12.726 -4.091 1.00 0.00 C ATOM 619 OD1 ASN A 37 -9.165 -13.209 -3.534 1.00 0.00 O ATOM 620 ND2 ASN A 37 -7.765 -13.212 -5.228 1.00 0.00 N ATOM 0 H ASN A 37 -7.395 -9.997 -1.560 1.00 0.00 H new ATOM 0 HA ASN A 37 -7.434 -12.830 -1.735 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -8.103 -10.700 -3.356 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -6.615 -11.241 -4.109 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -8.259 -13.994 -5.658 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -6.948 -12.811 -5.687 1.00 0.00 H new ATOM 627 N SER A 38 -4.577 -11.271 -2.094 1.00 0.00 N ATOM 628 CA SER A 38 -3.140 -11.472 -2.169 1.00 0.00 C ATOM 629 C SER A 38 -2.738 -12.458 -1.097 1.00 0.00 C ATOM 630 O SER A 38 -1.800 -13.235 -1.264 1.00 0.00 O ATOM 631 CB SER A 38 -2.391 -10.156 -1.955 1.00 0.00 C ATOM 632 OG SER A 38 -1.990 -10.060 -0.595 1.00 0.00 O ATOM 0 H SER A 38 -4.867 -10.304 -1.952 1.00 0.00 H new ATOM 0 HA SER A 38 -2.884 -11.852 -3.158 1.00 0.00 H new ATOM 0 HB2 SER A 38 -1.519 -10.110 -2.607 1.00 0.00 H new ATOM 0 HB3 SER A 38 -3.030 -9.313 -2.218 1.00 0.00 H new ATOM 0 HG SER A 38 -2.784 -10.021 -0.022 1.00 0.00 H new ATOM 638 N ILE A 39 -3.483 -12.441 -0.003 1.00 0.00 N ATOM 639 CA ILE A 39 -3.213 -13.365 1.079 1.00 0.00 C ATOM 640 C ILE A 39 -3.504 -14.763 0.583 1.00 0.00 C ATOM 641 O ILE A 39 -2.838 -15.731 0.952 1.00 0.00 O ATOM 642 CB ILE A 39 -4.095 -13.046 2.288 1.00 0.00 C ATOM 643 CG1 ILE A 39 -4.143 -11.531 2.501 1.00 0.00 C ATOM 644 CG2 ILE A 39 -3.522 -13.721 3.535 1.00 0.00 C ATOM 645 CD1 ILE A 39 -2.725 -10.996 2.718 1.00 0.00 C ATOM 0 H ILE A 39 -4.266 -11.807 0.155 1.00 0.00 H new ATOM 0 HA ILE A 39 -2.172 -13.280 1.390 1.00 0.00 H new ATOM 0 HB ILE A 39 -5.103 -13.419 2.108 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -4.597 -11.047 1.636 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -4.767 -11.295 3.363 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -4.152 -13.492 4.395 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -3.493 -14.800 3.384 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -2.512 -13.352 3.717 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -2.762 -9.917 2.869 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -2.287 -11.471 3.596 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -2.114 -11.219 1.843 1.00 0.00 H new ATOM 657 N LYS A 40 -4.500 -14.837 -0.285 1.00 0.00 N ATOM 658 CA LYS A 40 -4.894 -16.099 -0.884 1.00 0.00 C ATOM 659 C LYS A 40 -3.927 -16.456 -2.000 1.00 0.00 C ATOM 660 O LYS A 40 -3.138 -17.394 -1.896 1.00 0.00 O ATOM 661 CB LYS A 40 -6.307 -15.979 -1.459 1.00 0.00 C ATOM 662 CG LYS A 40 -7.249 -16.939 -0.730 1.00 0.00 C ATOM 663 CD LYS A 40 -8.552 -17.070 -1.521 1.00 0.00 C ATOM 664 CE LYS A 40 -9.521 -17.983 -0.766 1.00 0.00 C ATOM 665 NZ LYS A 40 -10.869 -17.903 -1.397 1.00 0.00 N ATOM 0 H LYS A 40 -5.051 -14.035 -0.590 1.00 0.00 H new ATOM 0 HA LYS A 40 -4.877 -16.878 -0.122 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -6.666 -14.955 -1.355 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -6.296 -16.206 -2.525 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -6.777 -17.916 -0.620 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -7.456 -16.570 0.275 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -9.001 -16.088 -1.667 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -8.349 -17.478 -2.511 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -9.159 -19.011 -0.785 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -9.579 -17.684 0.281 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -11.529 -18.523 -0.885 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -11.213 -16.922 -1.357 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -10.806 -18.208 -2.389 1.00 0.00 H new ATOM 679 N SER A 41 -4.018 -15.678 -3.069 1.00 0.00 N ATOM 680 CA SER A 41 -3.176 -15.869 -4.236 1.00 0.00 C ATOM 681 C SER A 41 -1.726 -15.531 -3.924 1.00 0.00 C ATOM 682 O SER A 41 -0.818 -16.321 -4.183 1.00 0.00 O ATOM 683 CB SER A 41 -3.666 -14.980 -5.377 1.00 0.00 C ATOM 684 OG SER A 41 -4.945 -15.429 -5.806 1.00 0.00 O ATOM 0 H SER A 41 -4.674 -14.901 -3.150 1.00 0.00 H new ATOM 0 HA SER A 41 -3.235 -16.917 -4.529 1.00 0.00 H new ATOM 0 HB2 SER A 41 -3.724 -13.943 -5.046 1.00 0.00 H new ATOM 0 HB3 SER A 41 -2.960 -15.011 -6.207 1.00 0.00 H new ATOM 0 HG SER A 41 -5.263 -14.859 -6.537 1.00 0.00 H new ATOM 690 N GLY A 42 -1.522 -14.336 -3.382 1.00 0.00 N ATOM 691 CA GLY A 42 -0.183 -13.874 -3.050 1.00 0.00 C ATOM 692 C GLY A 42 0.427 -14.717 -1.946 1.00 0.00 C ATOM 693 O GLY A 42 1.563 -15.177 -2.059 1.00 0.00 O ATOM 0 H GLY A 42 -2.265 -13.672 -3.164 1.00 0.00 H new ATOM 0 HA2 GLY A 42 0.450 -13.917 -3.936 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -0.222 -12.831 -2.736 1.00 0.00 H new ATOM 697 N ASP A 43 -0.336 -14.916 -0.879 1.00 0.00 N ATOM 698 CA ASP A 43 0.142 -15.704 0.249 1.00 0.00 C ATOM 699 C ASP A 43 1.395 -15.069 0.844 1.00 0.00 C ATOM 700 O ASP A 43 1.471 -14.829 2.049 1.00 0.00 O ATOM 701 CB ASP A 43 0.454 -17.122 -0.217 1.00 0.00 C ATOM 702 CG ASP A 43 0.911 -17.975 0.964 1.00 0.00 C ATOM 703 OD1 ASP A 43 0.620 -17.600 2.088 1.00 0.00 O ATOM 704 OD2 ASP A 43 1.543 -18.992 0.726 1.00 0.00 O ATOM 0 H ASP A 43 -1.280 -14.546 -0.771 1.00 0.00 H new ATOM 0 HA ASP A 43 -0.633 -15.734 1.015 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -0.430 -17.565 -0.675 1.00 0.00 H new ATOM 0 HB3 ASP A 43 1.231 -17.099 -0.981 1.00 0.00 H new ATOM 756 N HIS A 47 3.628 -8.144 -1.527 1.00 0.00 N ATOM 757 CA HIS A 47 3.464 -7.469 -0.244 1.00 0.00 C ATOM 758 C HIS A 47 4.448 -6.308 -0.124 1.00 0.00 C ATOM 759 O HIS A 47 5.637 -6.514 0.121 1.00 0.00 O ATOM 760 CB HIS A 47 3.696 -8.460 0.899 1.00 0.00 C ATOM 761 CG HIS A 47 5.070 -9.058 0.772 1.00 0.00 C ATOM 762 ND1 HIS A 47 5.456 -9.794 -0.338 1.00 0.00 N ATOM 763 CD2 HIS A 47 6.161 -9.036 1.605 1.00 0.00 C ATOM 764 CE1 HIS A 47 6.731 -10.182 -0.144 1.00 0.00 C ATOM 765 NE2 HIS A 47 7.209 -9.746 1.025 1.00 0.00 N ATOM 0 HA HIS A 47 2.448 -7.078 -0.184 1.00 0.00 H new ATOM 0 HB2 HIS A 47 3.595 -7.954 1.859 1.00 0.00 H new ATOM 0 HB3 HIS A 47 2.941 -9.246 0.872 1.00 0.00 H new ATOM 0 HD1 HIS A 47 4.879 -10.003 -1.153 1.00 0.00 H new ATOM 0 HD2 HIS A 47 6.200 -8.543 2.565 1.00 0.00 H new ATOM 0 HE1 HIS A 47 7.298 -10.773 -0.848 1.00 0.00 H new ATOM 774 N GLY A 48 3.944 -5.090 -0.297 1.00 0.00 N ATOM 775 CA GLY A 48 4.789 -3.902 -0.206 1.00 0.00 C ATOM 776 C GLY A 48 3.942 -2.638 -0.094 1.00 0.00 C ATOM 777 O GLY A 48 2.810 -2.595 -0.578 1.00 0.00 O ATOM 0 H GLY A 48 2.963 -4.899 -0.499 1.00 0.00 H new ATOM 0 HA2 GLY A 48 5.445 -3.983 0.661 1.00 0.00 H new ATOM 0 HA3 GLY A 48 5.430 -3.838 -1.086 1.00 0.00 H new ATOM 781 N HIS A 49 4.496 -1.611 0.543 1.00 0.00 N ATOM 782 CA HIS A 49 3.779 -0.354 0.708 1.00 0.00 C ATOM 783 C HIS A 49 4.724 0.831 0.542 1.00 0.00 C ATOM 784 O HIS A 49 5.942 0.687 0.648 1.00 0.00 O ATOM 785 CB HIS A 49 3.107 -0.297 2.082 1.00 0.00 C ATOM 786 CG HIS A 49 4.079 -0.735 3.145 1.00 0.00 C ATOM 787 ND1 HIS A 49 5.151 -1.574 2.876 1.00 0.00 N ATOM 788 CD2 HIS A 49 4.159 -0.449 4.486 1.00 0.00 C ATOM 789 CE1 HIS A 49 5.823 -1.757 4.027 1.00 0.00 C ATOM 790 NE2 HIS A 49 5.259 -1.093 5.040 1.00 0.00 N ATOM 0 H HIS A 49 5.431 -1.625 0.950 1.00 0.00 H new ATOM 0 HA HIS A 49 3.011 -0.299 -0.063 1.00 0.00 H new ATOM 0 HB2 HIS A 49 2.763 0.717 2.287 1.00 0.00 H new ATOM 0 HB3 HIS A 49 2.227 -0.941 2.094 1.00 0.00 H new ATOM 0 HD2 HIS A 49 3.470 0.182 5.029 1.00 0.00 H new ATOM 0 HE1 HIS A 49 6.710 -2.366 4.121 1.00 0.00 H new ATOM 0 HE2 HIS A 49 5.569 -1.065 6.011 1.00 0.00 H new ATOM 799 N VAL A 50 4.294 2.046 0.270 1.00 0.00 N ATOM 800 CA VAL A 50 5.091 3.252 0.080 1.00 0.00 C ATOM 801 C VAL A 50 4.649 4.348 1.049 1.00 0.00 C ATOM 802 O VAL A 50 3.455 4.613 1.195 1.00 0.00 O ATOM 803 CB VAL A 50 4.945 3.727 -1.376 1.00 0.00 C ATOM 804 CG1 VAL A 50 4.675 5.233 -1.428 1.00 0.00 C ATOM 805 CG2 VAL A 50 6.234 3.417 -2.141 1.00 0.00 C ATOM 0 H VAL A 50 3.297 2.236 0.167 1.00 0.00 H new ATOM 0 HA VAL A 50 6.138 3.028 0.285 1.00 0.00 H new ATOM 0 HB VAL A 50 4.104 3.205 -1.832 1.00 0.00 H new ATOM 0 HG11 VAL A 50 4.575 5.549 -2.466 1.00 0.00 H new ATOM 0 HG12 VAL A 50 3.753 5.456 -0.890 1.00 0.00 H new ATOM 0 HG13 VAL A 50 5.504 5.768 -0.964 1.00 0.00 H new ATOM 0 HG21 VAL A 50 6.134 3.752 -3.173 1.00 0.00 H new ATOM 0 HG22 VAL A 50 7.070 3.935 -1.671 1.00 0.00 H new ATOM 0 HG23 VAL A 50 6.417 2.343 -2.125 1.00 0.00 H new ATOM 815 N ASP A 51 5.478 4.948 1.699 1.00 0.00 N ATOM 816 CA ASP A 51 5.163 6.023 2.632 1.00 0.00 C ATOM 817 C ASP A 51 5.684 7.351 2.106 1.00 0.00 C ATOM 818 O ASP A 51 6.836 7.457 1.686 1.00 0.00 O ATOM 819 CB ASP A 51 5.771 5.749 4.011 1.00 0.00 C ATOM 820 CG ASP A 51 5.546 4.293 4.401 1.00 0.00 C ATOM 821 OD1 ASP A 51 4.988 3.564 3.597 1.00 0.00 O ATOM 822 OD2 ASP A 51 5.934 3.927 5.497 1.00 0.00 O ATOM 0 H ASP A 51 6.476 4.744 1.642 1.00 0.00 H new ATOM 0 HA ASP A 51 4.078 6.072 2.729 1.00 0.00 H new ATOM 0 HB2 ASP A 51 6.838 5.969 3.997 1.00 0.00 H new ATOM 0 HB3 ASP A 51 5.319 6.407 4.754 1.00 0.00 H new ATOM 827 N TRP A 52 4.827 8.360 2.140 1.00 0.00 N ATOM 828 CA TRP A 52 5.202 9.683 1.672 1.00 0.00 C ATOM 829 C TRP A 52 5.324 10.629 2.856 1.00 0.00 C ATOM 830 O TRP A 52 4.460 10.652 3.728 1.00 0.00 O ATOM 831 CB TRP A 52 4.141 10.212 0.705 1.00 0.00 C ATOM 832 CG TRP A 52 4.803 10.814 -0.491 1.00 0.00 C ATOM 833 CD1 TRP A 52 5.636 11.880 -0.465 1.00 0.00 C ATOM 834 CD2 TRP A 52 4.703 10.408 -1.887 1.00 0.00 C ATOM 835 NE1 TRP A 52 6.052 12.155 -1.754 1.00 0.00 N ATOM 836 CE2 TRP A 52 5.504 11.276 -2.667 1.00 0.00 C ATOM 837 CE3 TRP A 52 4.000 9.383 -2.546 1.00 0.00 C ATOM 838 CZ2 TRP A 52 5.606 11.131 -4.050 1.00 0.00 C ATOM 839 CZ3 TRP A 52 4.102 9.234 -3.939 1.00 0.00 C ATOM 840 CH2 TRP A 52 4.901 10.107 -4.690 1.00 0.00 C ATOM 0 H TRP A 52 3.870 8.287 2.486 1.00 0.00 H new ATOM 0 HA TRP A 52 6.160 9.620 1.156 1.00 0.00 H new ATOM 0 HB2 TRP A 52 3.480 9.402 0.397 1.00 0.00 H new ATOM 0 HB3 TRP A 52 3.521 10.958 1.203 1.00 0.00 H new ATOM 0 HD1 TRP A 52 5.928 12.427 0.419 1.00 0.00 H new ATOM 0 HE1 TRP A 52 6.686 12.915 -2.001 1.00 0.00 H new ATOM 0 HE3 TRP A 52 3.378 8.707 -1.978 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 6.225 11.805 -4.623 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 3.561 8.441 -4.435 1.00 0.00 H new ATOM 0 HH2 TRP A 52 4.972 9.989 -5.761 1.00 0.00 H new ATOM 851 N LEU A 53 6.394 11.412 2.885 1.00 0.00 N ATOM 852 CA LEU A 53 6.595 12.350 3.979 1.00 0.00 C ATOM 853 C LEU A 53 6.376 13.769 3.485 1.00 0.00 C ATOM 854 O LEU A 53 6.444 14.039 2.286 1.00 0.00 O ATOM 855 CB LEU A 53 8.009 12.219 4.552 1.00 0.00 C ATOM 856 CG LEU A 53 8.154 10.879 5.275 1.00 0.00 C ATOM 857 CD1 LEU A 53 8.115 9.738 4.256 1.00 0.00 C ATOM 858 CD2 LEU A 53 9.489 10.846 6.022 1.00 0.00 C ATOM 0 H LEU A 53 7.126 11.417 2.175 1.00 0.00 H new ATOM 0 HA LEU A 53 5.877 12.121 4.766 1.00 0.00 H new ATOM 0 HB2 LEU A 53 8.744 12.291 3.750 1.00 0.00 H new ATOM 0 HB3 LEU A 53 8.209 13.038 5.242 1.00 0.00 H new ATOM 0 HG LEU A 53 7.334 10.760 5.984 1.00 0.00 H new ATOM 0 HD11 LEU A 53 8.219 8.784 4.774 1.00 0.00 H new ATOM 0 HD12 LEU A 53 7.165 9.760 3.722 1.00 0.00 H new ATOM 0 HD13 LEU A 53 8.934 9.856 3.546 1.00 0.00 H new ATOM 0 HD21 LEU A 53 9.594 9.892 6.538 1.00 0.00 H new ATOM 0 HD22 LEU A 53 10.307 10.966 5.311 1.00 0.00 H new ATOM 0 HD23 LEU A 53 9.519 11.657 6.750 1.00 0.00 H new ATOM 870 N MET A 54 6.117 14.675 4.413 1.00 0.00 N ATOM 871 CA MET A 54 5.895 16.061 4.055 1.00 0.00 C ATOM 872 C MET A 54 7.208 16.681 3.615 1.00 0.00 C ATOM 873 O MET A 54 7.472 17.857 3.870 1.00 0.00 O ATOM 874 CB MET A 54 5.326 16.824 5.254 1.00 0.00 C ATOM 875 CG MET A 54 6.449 17.139 6.244 1.00 0.00 C ATOM 876 SD MET A 54 5.770 17.202 7.921 1.00 0.00 S ATOM 877 CE MET A 54 7.262 17.803 8.751 1.00 0.00 C ATOM 0 H MET A 54 6.056 14.476 5.411 1.00 0.00 H new ATOM 0 HA MET A 54 5.179 16.116 3.235 1.00 0.00 H new ATOM 0 HB2 MET A 54 4.854 17.747 4.919 1.00 0.00 H new ATOM 0 HB3 MET A 54 4.554 16.230 5.742 1.00 0.00 H new ATOM 0 HG2 MET A 54 7.227 16.378 6.183 1.00 0.00 H new ATOM 0 HG3 MET A 54 6.915 18.092 5.992 1.00 0.00 H new ATOM 0 HE1 MET A 54 7.065 17.916 9.817 1.00 0.00 H new ATOM 0 HE2 MET A 54 8.072 17.088 8.606 1.00 0.00 H new ATOM 0 HE3 MET A 54 7.549 18.767 8.331 1.00 0.00 H new ATOM 887 N TYR A 55 8.040 15.872 2.964 1.00 0.00 N ATOM 888 CA TYR A 55 9.336 16.348 2.509 1.00 0.00 C ATOM 889 C TYR A 55 10.014 15.338 1.578 1.00 0.00 C ATOM 890 O TYR A 55 10.658 15.725 0.602 1.00 0.00 O ATOM 891 CB TYR A 55 10.227 16.599 3.728 1.00 0.00 C ATOM 892 CG TYR A 55 10.549 18.071 3.837 1.00 0.00 C ATOM 893 CD1 TYR A 55 11.562 18.629 3.048 1.00 0.00 C ATOM 894 CD2 TYR A 55 9.835 18.875 4.731 1.00 0.00 C ATOM 895 CE1 TYR A 55 11.860 19.993 3.156 1.00 0.00 C ATOM 896 CE2 TYR A 55 10.132 20.237 4.839 1.00 0.00 C ATOM 897 CZ TYR A 55 11.145 20.798 4.052 1.00 0.00 C ATOM 898 OH TYR A 55 11.438 22.141 4.160 1.00 0.00 O ATOM 0 H TYR A 55 7.840 14.896 2.743 1.00 0.00 H new ATOM 0 HA TYR A 55 9.187 17.270 1.947 1.00 0.00 H new ATOM 0 HB2 TYR A 55 9.723 16.260 4.633 1.00 0.00 H new ATOM 0 HB3 TYR A 55 11.148 16.022 3.641 1.00 0.00 H new ATOM 0 HD1 TYR A 55 12.113 18.008 2.357 1.00 0.00 H new ATOM 0 HD2 TYR A 55 9.053 18.443 5.339 1.00 0.00 H new ATOM 0 HE1 TYR A 55 12.641 20.425 2.548 1.00 0.00 H new ATOM 0 HE2 TYR A 55 9.580 20.857 5.530 1.00 0.00 H new ATOM 0 HH TYR A 55 10.848 22.552 4.826 1.00 0.00 H new ATOM 908 N THR A 56 9.887 14.050 1.890 1.00 0.00 N ATOM 909 CA THR A 56 10.517 13.014 1.070 1.00 0.00 C ATOM 910 C THR A 56 9.610 11.796 0.913 1.00 0.00 C ATOM 911 O THR A 56 8.672 11.600 1.682 1.00 0.00 O ATOM 912 CB THR A 56 11.843 12.582 1.702 1.00 0.00 C ATOM 913 OG1 THR A 56 12.411 13.680 2.404 1.00 0.00 O ATOM 914 CG2 THR A 56 12.808 12.120 0.607 1.00 0.00 C ATOM 0 H THR A 56 9.362 13.701 2.692 1.00 0.00 H new ATOM 0 HA THR A 56 10.697 13.437 0.082 1.00 0.00 H new ATOM 0 HB THR A 56 11.664 11.760 2.395 1.00 0.00 H new ATOM 0 HG1 THR A 56 13.259 13.405 2.811 1.00 0.00 H new ATOM 0 HG21 THR A 56 13.751 11.813 1.059 1.00 0.00 H new ATOM 0 HG22 THR A 56 12.372 11.278 0.069 1.00 0.00 H new ATOM 0 HG23 THR A 56 12.989 12.940 -0.088 1.00 0.00 H new ATOM 922 N ASP A 57 9.910 10.975 -0.088 1.00 0.00 N ATOM 923 CA ASP A 57 9.132 9.766 -0.343 1.00 0.00 C ATOM 924 C ASP A 57 9.962 8.539 0.021 1.00 0.00 C ATOM 925 O ASP A 57 11.190 8.571 -0.061 1.00 0.00 O ATOM 926 CB ASP A 57 8.734 9.705 -1.819 1.00 0.00 C ATOM 927 CG ASP A 57 7.373 9.030 -1.968 1.00 0.00 C ATOM 928 OD1 ASP A 57 6.820 8.627 -0.959 1.00 0.00 O ATOM 929 OD2 ASP A 57 6.906 8.928 -3.089 1.00 0.00 O ATOM 0 H ASP A 57 10.684 11.123 -0.735 1.00 0.00 H new ATOM 0 HA ASP A 57 8.229 9.784 0.267 1.00 0.00 H new ATOM 0 HB2 ASP A 57 8.697 10.712 -2.236 1.00 0.00 H new ATOM 0 HB3 ASP A 57 9.486 9.154 -2.384 1.00 0.00 H new ATOM 934 N ALA A 58 9.301 7.464 0.442 1.00 0.00 N ATOM 935 CA ALA A 58 10.022 6.258 0.828 1.00 0.00 C ATOM 936 C ALA A 58 9.309 4.998 0.347 1.00 0.00 C ATOM 937 O ALA A 58 8.112 5.014 0.062 1.00 0.00 O ATOM 938 CB ALA A 58 10.162 6.209 2.351 1.00 0.00 C ATOM 0 H ALA A 58 8.286 7.404 0.523 1.00 0.00 H new ATOM 0 HA ALA A 58 11.005 6.292 0.359 1.00 0.00 H new ATOM 0 HB1 ALA A 58 10.701 5.306 2.638 1.00 0.00 H new ATOM 0 HB2 ALA A 58 10.712 7.085 2.694 1.00 0.00 H new ATOM 0 HB3 ALA A 58 9.172 6.201 2.807 1.00 0.00 H new ATOM 944 N LYS A 59 10.063 3.904 0.274 1.00 0.00 N ATOM 945 CA LYS A 59 9.515 2.625 -0.158 1.00 0.00 C ATOM 946 C LYS A 59 9.881 1.537 0.842 1.00 0.00 C ATOM 947 O LYS A 59 10.996 1.515 1.364 1.00 0.00 O ATOM 948 CB LYS A 59 10.076 2.244 -1.528 1.00 0.00 C ATOM 949 CG LYS A 59 9.244 2.896 -2.633 1.00 0.00 C ATOM 950 CD LYS A 59 10.045 2.910 -3.936 1.00 0.00 C ATOM 951 CE LYS A 59 9.983 1.528 -4.589 1.00 0.00 C ATOM 952 NZ LYS A 59 8.809 1.464 -5.504 1.00 0.00 N ATOM 0 H LYS A 59 11.055 3.880 0.509 1.00 0.00 H new ATOM 0 HA LYS A 59 8.431 2.720 -0.221 1.00 0.00 H new ATOM 0 HB2 LYS A 59 11.115 2.564 -1.607 1.00 0.00 H new ATOM 0 HB3 LYS A 59 10.067 1.160 -1.646 1.00 0.00 H new ATOM 0 HG2 LYS A 59 8.312 2.348 -2.773 1.00 0.00 H new ATOM 0 HG3 LYS A 59 8.975 3.913 -2.348 1.00 0.00 H new ATOM 0 HD2 LYS A 59 9.643 3.663 -4.614 1.00 0.00 H new ATOM 0 HD3 LYS A 59 11.081 3.183 -3.735 1.00 0.00 H new ATOM 0 HE2 LYS A 59 10.901 1.335 -5.144 1.00 0.00 H new ATOM 0 HE3 LYS A 59 9.904 0.756 -3.824 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 8.766 0.525 -5.948 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 7.937 1.631 -4.962 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 8.903 2.192 -6.241 1.00 0.00 H new ATOM 966 N GLU A 60 8.950 0.629 1.099 1.00 0.00 N ATOM 967 CA GLU A 60 9.212 -0.459 2.029 1.00 0.00 C ATOM 968 C GLU A 60 8.605 -1.755 1.510 1.00 0.00 C ATOM 969 O GLU A 60 7.541 -2.180 1.958 1.00 0.00 O ATOM 970 CB GLU A 60 8.639 -0.129 3.411 1.00 0.00 C ATOM 971 CG GLU A 60 7.359 0.694 3.256 1.00 0.00 C ATOM 972 CD GLU A 60 6.759 0.985 4.629 1.00 0.00 C ATOM 973 OE1 GLU A 60 7.415 0.692 5.615 1.00 0.00 O ATOM 974 OE2 GLU A 60 5.653 1.498 4.673 1.00 0.00 O ATOM 0 H GLU A 60 8.019 0.623 0.683 1.00 0.00 H new ATOM 0 HA GLU A 60 10.291 -0.586 2.117 1.00 0.00 H new ATOM 0 HB2 GLU A 60 8.428 -1.049 3.957 1.00 0.00 H new ATOM 0 HB3 GLU A 60 9.372 0.427 3.996 1.00 0.00 H new ATOM 0 HG2 GLU A 60 7.578 1.629 2.740 1.00 0.00 H new ATOM 0 HG3 GLU A 60 6.640 0.152 2.643 1.00 0.00 H new