USER MOD reduce.3.24.130724 H: found=0, std=0, add=440, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 441 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 62 HIS :FLIP no HD1:sc= -0.272 F(o=-1,f=-0.27) USER MOD Set 1.2: A 64 TYR OH : rot 180:sc= 0 USER MOD Set 2.1: A 38 ASN : amide:sc= 0.213 K(o=1.4,f=-0.036) USER MOD Set 2.2: A 40 TYR OH : rot -146:sc= 1.22 USER MOD Set 3.1: A 29 GLN : amide:sc= -0.257 X(o=-0.26,f=0.069) USER MOD Set 3.2: A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0594) USER MOD Single : A 37 ASN : amide:sc= 0 X(o=0,f=-0.42) USER MOD Single : A 41 THR OG1 : rot 47:sc= 0.544 USER MOD Single : A 43 ASN : amide:sc= -1.29 K(o=-1.3,f=-3.3!) USER MOD Single : A 45 ASN :FLIP amide:sc= -0.104 F(o=-0.79,f=-0.1) USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 LYS NZ :NH3+ -152:sc= 1.22 (180deg=0.804) USER MOD Single : A 58 ASN : amide:sc= -0.521 X(o=-0.52,f=-0.6) USER MOD Single : A 72 SER OG : rot -50:sc= 0.874 USER MOD Single : A 75 SER OG : rot 113:sc= 0.0114 USER MOD Single : A 79 THR OG1 : rot 157:sc= 1.23 USER MOD Single : A 80 SER OG : rot 180:sc=-0.00794 USER MOD Single : A 82 TYR OH : rot 57:sc= 1.32 USER MOD ----------------------------------------------------------------- ATOM 189 N TRP A 23 20.535 3.556 9.962 1.00 0.00 N ATOM 190 CA TRP A 23 19.716 4.372 10.798 1.00 0.00 C ATOM 191 C TRP A 23 20.577 5.244 11.680 1.00 0.00 C ATOM 192 O TRP A 23 21.764 4.966 11.908 1.00 0.00 O ATOM 193 CB TRP A 23 18.779 3.538 11.657 1.00 0.00 C ATOM 194 CG TRP A 23 17.789 2.777 10.884 1.00 0.00 C ATOM 195 CD1 TRP A 23 17.945 1.594 10.297 1.00 0.00 C ATOM 196 CD2 TRP A 23 16.476 3.183 10.641 1.00 0.00 C ATOM 197 NE1 TRP A 23 16.798 1.248 9.630 1.00 0.00 N ATOM 198 CE2 TRP A 23 15.869 2.233 9.836 1.00 0.00 C ATOM 199 CE3 TRP A 23 15.775 4.280 11.028 1.00 0.00 C ATOM 200 CZ2 TRP A 23 14.558 2.383 9.399 1.00 0.00 C ATOM 201 CZ3 TRP A 23 14.477 4.429 10.605 1.00 0.00 C ATOM 202 CH2 TRP A 23 13.885 3.483 9.793 1.00 0.00 C ATOM 0 HA TRP A 23 19.106 4.999 10.148 1.00 0.00 H new ATOM 0 HB2 TRP A 23 19.370 2.845 12.256 1.00 0.00 H new ATOM 0 HB3 TRP A 23 18.257 4.195 12.352 1.00 0.00 H new ATOM 0 HD1 TRP A 23 18.842 0.994 10.339 1.00 0.00 H new ATOM 0 HE1 TRP A 23 16.660 0.403 9.076 1.00 0.00 H new ATOM 0 HE3 TRP A 23 16.233 5.026 11.661 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 14.094 1.643 8.765 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 13.912 5.297 10.912 1.00 0.00 H new ATOM 0 HH2 TRP A 23 12.865 3.626 9.468 1.00 0.00 H new ATOM 213 N LYS A 24 19.972 6.286 12.174 1.00 0.00 N ATOM 214 CA LYS A 24 20.627 7.215 13.056 1.00 0.00 C ATOM 215 C LYS A 24 20.491 6.706 14.478 1.00 0.00 C ATOM 216 O LYS A 24 20.002 5.599 14.708 1.00 0.00 O ATOM 217 CB LYS A 24 20.006 8.597 12.919 1.00 0.00 C ATOM 218 CG LYS A 24 20.080 9.219 11.528 1.00 0.00 C ATOM 219 CD LYS A 24 21.502 9.625 11.205 1.00 0.00 C ATOM 220 CE LYS A 24 21.669 10.192 9.798 1.00 0.00 C ATOM 221 NZ LYS A 24 21.245 9.267 8.717 1.00 0.00 N1+ ATOM 0 H LYS A 24 18.999 6.519 11.975 1.00 0.00 H new ATOM 0 HA LYS A 24 21.682 7.296 12.796 1.00 0.00 H new ATOM 0 HB2 LYS A 24 18.959 8.536 13.215 1.00 0.00 H new ATOM 0 HB3 LYS A 24 20.497 9.268 13.624 1.00 0.00 H new ATOM 0 HG2 LYS A 24 19.721 8.507 10.785 1.00 0.00 H new ATOM 0 HG3 LYS A 24 19.426 10.090 11.477 1.00 0.00 H new ATOM 0 HD2 LYS A 24 21.832 10.369 11.930 1.00 0.00 H new ATOM 0 HD3 LYS A 24 22.153 8.759 11.319 1.00 0.00 H new ATOM 0 HE2 LYS A 24 21.093 11.114 9.719 1.00 0.00 H new ATOM 0 HE3 LYS A 24 22.716 10.456 9.646 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 21.498 9.673 7.794 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 21.724 8.352 8.835 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 20.216 9.127 8.764 1.00 0.00 H new ATOM 235 N ASP A 25 20.870 7.523 15.424 1.00 0.00 N ATOM 236 CA ASP A 25 20.903 7.108 16.818 1.00 0.00 C ATOM 237 C ASP A 25 19.528 7.054 17.431 1.00 0.00 C ATOM 238 O ASP A 25 19.245 6.245 18.318 1.00 0.00 O ATOM 239 CB ASP A 25 21.818 7.995 17.641 1.00 0.00 C ATOM 240 CG ASP A 25 23.286 7.758 17.397 1.00 0.00 C ATOM 241 OD1 ASP A 25 23.808 6.705 17.799 1.00 0.00 O1- ATOM 242 OD2 ASP A 25 23.964 8.633 16.837 1.00 0.00 O ATOM 0 H ASP A 25 21.163 8.486 15.263 1.00 0.00 H new ATOM 0 HA ASP A 25 21.306 6.095 16.829 1.00 0.00 H new ATOM 0 HB2 ASP A 25 21.588 9.038 17.423 1.00 0.00 H new ATOM 0 HB3 ASP A 25 21.606 7.836 18.698 1.00 0.00 H new ATOM 247 N CYS A 26 18.672 7.877 16.920 1.00 0.00 N ATOM 248 CA CYS A 26 17.329 7.999 17.411 1.00 0.00 C ATOM 249 C CYS A 26 16.381 7.839 16.250 1.00 0.00 C ATOM 250 O CYS A 26 16.692 8.202 15.107 1.00 0.00 O ATOM 251 CB CYS A 26 17.179 9.368 18.033 1.00 0.00 C ATOM 252 SG CYS A 26 18.379 9.700 19.361 1.00 0.00 S ATOM 0 H CYS A 26 18.885 8.495 16.137 1.00 0.00 H new ATOM 0 HA CYS A 26 17.108 7.237 18.158 1.00 0.00 H new ATOM 0 HB2 CYS A 26 17.290 10.125 17.257 1.00 0.00 H new ATOM 0 HB3 CYS A 26 16.170 9.468 18.433 1.00 0.00 H new ATOM 257 N ILE A 27 15.252 7.281 16.515 1.00 0.00 N ATOM 258 CA ILE A 27 14.291 7.015 15.485 1.00 0.00 C ATOM 259 C ILE A 27 13.037 7.790 15.795 1.00 0.00 C ATOM 260 O ILE A 27 12.585 7.830 16.942 1.00 0.00 O ATOM 261 CB ILE A 27 14.060 5.501 15.350 1.00 0.00 C ATOM 262 CG1 ILE A 27 13.289 5.151 14.095 1.00 0.00 C ATOM 263 CG2 ILE A 27 13.357 4.935 16.563 1.00 0.00 C ATOM 264 CD1 ILE A 27 13.582 3.747 13.654 1.00 0.00 C ATOM 0 H ILE A 27 14.962 6.993 17.450 1.00 0.00 H new ATOM 0 HA ILE A 27 14.654 7.346 14.512 1.00 0.00 H new ATOM 0 HB ILE A 27 15.048 5.046 15.277 1.00 0.00 H new ATOM 0 HG12 ILE A 27 12.220 5.262 14.278 1.00 0.00 H new ATOM 0 HG13 ILE A 27 13.550 5.848 13.298 1.00 0.00 H new ATOM 0 HG21 ILE A 27 13.211 3.863 16.432 1.00 0.00 H new ATOM 0 HG22 ILE A 27 13.964 5.112 17.451 1.00 0.00 H new ATOM 0 HG23 ILE A 27 12.389 5.421 16.682 1.00 0.00 H new ATOM 0 HD11 ILE A 27 13.014 3.523 12.751 1.00 0.00 H new ATOM 0 HD12 ILE A 27 14.647 3.645 13.448 1.00 0.00 H new ATOM 0 HD13 ILE A 27 13.297 3.051 14.443 1.00 0.00 H new ATOM 276 N ILE A 28 12.508 8.453 14.803 1.00 0.00 N ATOM 277 CA ILE A 28 11.401 9.336 15.026 1.00 0.00 C ATOM 278 C ILE A 28 10.252 8.922 14.123 1.00 0.00 C ATOM 279 O ILE A 28 10.321 9.037 12.904 1.00 0.00 O ATOM 280 CB ILE A 28 11.794 10.802 14.700 1.00 0.00 C ATOM 281 CG1 ILE A 28 13.121 11.230 15.375 1.00 0.00 C ATOM 282 CG2 ILE A 28 10.666 11.757 15.043 1.00 0.00 C ATOM 283 CD1 ILE A 28 13.196 11.048 16.883 1.00 0.00 C ATOM 0 H ILE A 28 12.826 8.398 13.835 1.00 0.00 H new ATOM 0 HA ILE A 28 11.107 9.275 16.074 1.00 0.00 H new ATOM 0 HB ILE A 28 11.967 10.850 13.625 1.00 0.00 H new ATOM 0 HG12 ILE A 28 13.935 10.664 14.921 1.00 0.00 H new ATOM 0 HG13 ILE A 28 13.298 12.281 15.147 1.00 0.00 H new ATOM 0 HG21 ILE A 28 10.968 12.777 14.805 1.00 0.00 H new ATOM 0 HG22 ILE A 28 9.780 11.496 14.464 1.00 0.00 H new ATOM 0 HG23 ILE A 28 10.439 11.685 16.107 1.00 0.00 H new ATOM 0 HD11 ILE A 28 14.170 11.381 17.242 1.00 0.00 H new ATOM 0 HD12 ILE A 28 12.413 11.637 17.360 1.00 0.00 H new ATOM 0 HD13 ILE A 28 13.059 9.995 17.130 1.00 0.00 H new ATOM 295 N GLN A 29 9.210 8.441 14.708 1.00 0.00 N ATOM 296 CA GLN A 29 8.059 8.024 13.968 1.00 0.00 C ATOM 297 C GLN A 29 7.026 9.134 13.965 1.00 0.00 C ATOM 298 O GLN A 29 6.651 9.646 15.027 1.00 0.00 O ATOM 299 CB GLN A 29 7.500 6.716 14.527 1.00 0.00 C ATOM 300 CG GLN A 29 8.414 5.518 14.280 1.00 0.00 C ATOM 301 CD GLN A 29 7.791 4.169 14.614 1.00 0.00 C ATOM 302 OE1 GLN A 29 8.098 3.158 13.974 1.00 0.00 O ATOM 303 NE2 GLN A 29 6.959 4.114 15.630 1.00 0.00 N ATOM 0 H GLN A 29 9.127 8.323 15.718 1.00 0.00 H new ATOM 0 HA GLN A 29 8.343 7.827 12.934 1.00 0.00 H new ATOM 0 HB2 GLN A 29 7.338 6.826 15.599 1.00 0.00 H new ATOM 0 HB3 GLN A 29 6.527 6.522 14.076 1.00 0.00 H new ATOM 0 HG2 GLN A 29 8.714 5.516 13.232 1.00 0.00 H new ATOM 0 HG3 GLN A 29 9.321 5.641 14.871 1.00 0.00 H new ATOM 0 HE21 GLN A 29 6.722 4.964 16.142 1.00 0.00 H new ATOM 0 HE22 GLN A 29 6.550 3.221 15.907 1.00 0.00 H new ATOM 312 N ARG A 30 6.597 9.526 12.781 1.00 0.00 N ATOM 313 CA ARG A 30 5.626 10.574 12.634 1.00 0.00 C ATOM 314 C ARG A 30 4.247 9.931 12.566 1.00 0.00 C ATOM 315 O ARG A 30 3.919 9.280 11.585 1.00 0.00 O ATOM 316 CB ARG A 30 5.860 11.388 11.356 1.00 0.00 C ATOM 317 CG ARG A 30 4.999 12.632 11.339 1.00 0.00 C ATOM 318 CD ARG A 30 4.889 13.341 9.994 1.00 0.00 C ATOM 319 NE ARG A 30 3.660 14.169 9.958 1.00 0.00 N ATOM 320 CZ ARG A 30 2.900 14.418 8.873 1.00 0.00 C ATOM 321 NH1 ARG A 30 3.357 14.201 7.667 1.00 0.00 N1+ ATOM 322 NH2 ARG A 30 1.723 15.002 9.003 1.00 0.00 N ATOM 0 H ARG A 30 6.916 9.123 11.900 1.00 0.00 H new ATOM 0 HA ARG A 30 5.710 11.253 13.482 1.00 0.00 H new ATOM 0 HB2 ARG A 30 6.911 11.668 11.287 1.00 0.00 H new ATOM 0 HB3 ARG A 30 5.635 10.774 10.484 1.00 0.00 H new ATOM 0 HG2 ARG A 30 3.996 12.362 11.670 1.00 0.00 H new ATOM 0 HG3 ARG A 30 5.397 13.337 12.069 1.00 0.00 H new ATOM 0 HD2 ARG A 30 5.765 13.968 9.831 1.00 0.00 H new ATOM 0 HD3 ARG A 30 4.868 12.608 9.188 1.00 0.00 H new ATOM 0 HE ARG A 30 3.361 14.590 10.838 1.00 0.00 H new ATOM 0 HH11 ARG A 30 4.301 13.838 7.537 1.00 0.00 H new ATOM 0 HH12 ARG A 30 2.769 14.395 6.856 1.00 0.00 H new ATOM 0 HH21 ARG A 30 1.385 15.267 9.928 1.00 0.00 H new ATOM 0 HH22 ARG A 30 1.152 15.188 8.178 1.00 0.00 H new ATOM 336 N TYR A 31 3.448 10.126 13.576 1.00 0.00 N ATOM 337 CA TYR A 31 2.125 9.562 13.667 1.00 0.00 C ATOM 338 C TYR A 31 1.106 10.543 13.191 1.00 0.00 C ATOM 339 O TYR A 31 1.241 11.752 13.405 1.00 0.00 O ATOM 340 CB TYR A 31 1.786 9.142 15.085 1.00 0.00 C ATOM 341 CG TYR A 31 2.368 7.839 15.534 1.00 0.00 C ATOM 342 CD1 TYR A 31 3.705 7.723 15.868 1.00 0.00 C ATOM 343 CD2 TYR A 31 1.560 6.723 15.640 1.00 0.00 C ATOM 344 CE1 TYR A 31 4.221 6.521 16.291 1.00 0.00 C ATOM 345 CE2 TYR A 31 2.064 5.521 16.061 1.00 0.00 C ATOM 346 CZ TYR A 31 3.395 5.422 16.386 1.00 0.00 C ATOM 347 OH TYR A 31 3.904 4.221 16.799 1.00 0.00 O ATOM 0 H TYR A 31 3.703 10.697 14.382 1.00 0.00 H new ATOM 0 HA TYR A 31 2.111 8.676 13.033 1.00 0.00 H new ATOM 0 HB2 TYR A 31 2.124 9.923 15.766 1.00 0.00 H new ATOM 0 HB3 TYR A 31 0.701 9.085 15.178 1.00 0.00 H new ATOM 0 HD1 TYR A 31 4.351 8.586 15.796 1.00 0.00 H new ATOM 0 HD2 TYR A 31 0.513 6.800 15.387 1.00 0.00 H new ATOM 0 HE1 TYR A 31 5.267 6.439 16.547 1.00 0.00 H new ATOM 0 HE2 TYR A 31 1.420 4.658 16.137 1.00 0.00 H new ATOM 0 HH TYR A 31 3.190 3.550 16.812 1.00 0.00 H new ATOM 410 N VAL A 36 1.195 5.388 12.328 1.00 0.00 N ATOM 411 CA VAL A 36 2.414 6.022 11.937 1.00 0.00 C ATOM 412 C VAL A 36 2.409 6.305 10.437 1.00 0.00 C ATOM 413 O VAL A 36 2.343 5.406 9.596 1.00 0.00 O ATOM 414 CB VAL A 36 3.657 5.269 12.443 1.00 0.00 C ATOM 415 CG1 VAL A 36 3.616 3.815 12.044 1.00 0.00 C ATOM 416 CG2 VAL A 36 4.921 5.946 11.962 1.00 0.00 C ATOM 0 HA VAL A 36 2.477 6.992 12.430 1.00 0.00 H new ATOM 0 HB VAL A 36 3.656 5.301 13.533 1.00 0.00 H new ATOM 0 HG11 VAL A 36 4.508 3.310 12.416 1.00 0.00 H new ATOM 0 HG12 VAL A 36 2.729 3.346 12.470 1.00 0.00 H new ATOM 0 HG13 VAL A 36 3.582 3.737 10.957 1.00 0.00 H new ATOM 0 HG21 VAL A 36 5.789 5.399 12.330 1.00 0.00 H new ATOM 0 HG22 VAL A 36 4.935 5.958 10.872 1.00 0.00 H new ATOM 0 HG23 VAL A 36 4.951 6.969 12.337 1.00 0.00 H new ATOM 426 N ASN A 37 2.458 7.572 10.128 1.00 0.00 N ATOM 427 CA ASN A 37 2.361 8.063 8.776 1.00 0.00 C ATOM 428 C ASN A 37 3.712 8.025 8.102 1.00 0.00 C ATOM 429 O ASN A 37 3.908 7.333 7.106 1.00 0.00 O ATOM 430 CB ASN A 37 1.797 9.471 8.798 1.00 0.00 C ATOM 431 CG ASN A 37 1.537 10.072 7.433 1.00 0.00 C ATOM 432 OD1 ASN A 37 2.383 10.755 6.862 1.00 0.00 O ATOM 433 ND2 ASN A 37 0.359 9.838 6.905 1.00 0.00 N ATOM 0 H ASN A 37 2.569 8.310 10.823 1.00 0.00 H new ATOM 0 HA ASN A 37 1.691 7.424 8.201 1.00 0.00 H new ATOM 0 HB2 ASN A 37 0.863 9.465 9.360 1.00 0.00 H new ATOM 0 HB3 ASN A 37 2.490 10.117 9.338 1.00 0.00 H new ATOM 0 HD21 ASN A 37 0.122 10.228 5.993 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -0.320 9.266 7.407 1.00 0.00 H new ATOM 440 N ASN A 38 4.661 8.715 8.680 1.00 0.00 N ATOM 441 CA ASN A 38 5.981 8.786 8.126 1.00 0.00 C ATOM 442 C ASN A 38 7.013 8.291 9.100 1.00 0.00 C ATOM 443 O ASN A 38 6.802 8.298 10.311 1.00 0.00 O ATOM 444 CB ASN A 38 6.362 10.197 7.702 1.00 0.00 C ATOM 445 CG ASN A 38 5.624 10.710 6.467 1.00 0.00 C ATOM 446 OD1 ASN A 38 5.173 9.928 5.629 1.00 0.00 O ATOM 447 ND2 ASN A 38 5.571 12.013 6.288 1.00 0.00 N ATOM 0 H ASN A 38 4.538 9.241 9.545 1.00 0.00 H new ATOM 0 HA ASN A 38 5.962 8.146 7.244 1.00 0.00 H new ATOM 0 HB2 ASN A 38 6.170 10.876 8.532 1.00 0.00 H new ATOM 0 HB3 ASN A 38 7.434 10.227 7.507 1.00 0.00 H new ATOM 0 HD21 ASN A 38 5.150 12.395 5.441 1.00 0.00 H new ATOM 0 HD22 ASN A 38 5.951 12.641 6.996 1.00 0.00 H new ATOM 454 N ILE A 39 8.128 7.895 8.560 1.00 0.00 N ATOM 455 CA ILE A 39 9.257 7.416 9.323 1.00 0.00 C ATOM 456 C ILE A 39 10.415 8.360 9.109 1.00 0.00 C ATOM 457 O ILE A 39 10.665 8.808 7.985 1.00 0.00 O ATOM 458 CB ILE A 39 9.662 5.979 8.908 1.00 0.00 C ATOM 459 CG1 ILE A 39 8.583 4.963 9.250 1.00 0.00 C ATOM 460 CG2 ILE A 39 11.005 5.521 9.475 1.00 0.00 C ATOM 461 CD1 ILE A 39 8.176 4.917 10.706 1.00 0.00 C ATOM 0 H ILE A 39 8.287 7.894 7.553 1.00 0.00 H new ATOM 0 HA ILE A 39 8.980 7.383 10.377 1.00 0.00 H new ATOM 0 HB ILE A 39 9.777 6.030 7.825 1.00 0.00 H new ATOM 0 HG12 ILE A 39 7.700 5.180 8.650 1.00 0.00 H new ATOM 0 HG13 ILE A 39 8.933 3.973 8.956 1.00 0.00 H new ATOM 0 HG21 ILE A 39 11.215 4.506 9.138 1.00 0.00 H new ATOM 0 HG22 ILE A 39 11.793 6.189 9.128 1.00 0.00 H new ATOM 0 HG23 ILE A 39 10.966 5.541 10.564 1.00 0.00 H new ATOM 0 HD11 ILE A 39 7.403 4.161 10.844 1.00 0.00 H new ATOM 0 HD12 ILE A 39 9.042 4.666 11.318 1.00 0.00 H new ATOM 0 HD13 ILE A 39 7.790 5.891 11.007 1.00 0.00 H new ATOM 473 N TYR A 40 11.076 8.672 10.192 1.00 0.00 N ATOM 474 CA TYR A 40 12.241 9.545 10.204 1.00 0.00 C ATOM 475 C TYR A 40 13.210 8.991 11.231 1.00 0.00 C ATOM 476 O TYR A 40 12.850 8.142 12.050 1.00 0.00 O ATOM 477 CB TYR A 40 11.926 11.034 10.550 1.00 0.00 C ATOM 478 CG TYR A 40 10.838 11.665 9.692 1.00 0.00 C ATOM 479 CD1 TYR A 40 11.151 12.132 8.429 1.00 0.00 C ATOM 480 CD2 TYR A 40 9.510 11.784 10.120 1.00 0.00 C ATOM 481 CE1 TYR A 40 10.202 12.687 7.605 1.00 0.00 C ATOM 482 CE2 TYR A 40 8.555 12.351 9.292 1.00 0.00 C ATOM 483 CZ TYR A 40 8.910 12.796 8.036 1.00 0.00 C ATOM 484 OH TYR A 40 7.966 13.341 7.193 1.00 0.00 O ATOM 0 H TYR A 40 10.821 8.323 11.116 1.00 0.00 H new ATOM 0 HA TYR A 40 12.653 9.557 9.195 1.00 0.00 H new ATOM 0 HB2 TYR A 40 11.627 11.095 11.596 1.00 0.00 H new ATOM 0 HB3 TYR A 40 12.839 11.619 10.445 1.00 0.00 H new ATOM 0 HD1 TYR A 40 12.170 12.058 8.080 1.00 0.00 H new ATOM 0 HD2 TYR A 40 9.229 11.432 11.101 1.00 0.00 H new ATOM 0 HE1 TYR A 40 10.476 13.036 6.620 1.00 0.00 H new ATOM 0 HE2 TYR A 40 7.533 12.444 9.630 1.00 0.00 H new ATOM 0 HH TYR A 40 7.307 13.841 7.719 1.00 0.00 H new ATOM 494 N THR A 41 14.426 9.430 11.176 1.00 0.00 N ATOM 495 CA THR A 41 15.431 9.049 12.118 1.00 0.00 C ATOM 496 C THR A 41 16.442 10.179 12.215 1.00 0.00 C ATOM 497 O THR A 41 16.720 10.863 11.224 1.00 0.00 O ATOM 498 CB THR A 41 16.020 7.632 11.830 1.00 0.00 C ATOM 499 OG1 THR A 41 17.206 7.328 12.580 1.00 0.00 O ATOM 500 CG2 THR A 41 16.169 7.301 10.344 1.00 0.00 C ATOM 0 H THR A 41 14.756 10.077 10.460 1.00 0.00 H new ATOM 0 HA THR A 41 14.999 8.918 13.110 1.00 0.00 H new ATOM 0 HB THR A 41 15.250 6.956 12.203 1.00 0.00 H new ATOM 0 HG1 THR A 41 17.067 7.562 13.521 1.00 0.00 H new ATOM 0 HG21 THR A 41 16.585 6.299 10.234 1.00 0.00 H new ATOM 0 HG22 THR A 41 15.192 7.343 9.862 1.00 0.00 H new ATOM 0 HG23 THR A 41 16.836 8.024 9.875 1.00 0.00 H new ATOM 508 N ALA A 42 16.926 10.406 13.410 1.00 0.00 N ATOM 509 CA ALA A 42 17.786 11.535 13.701 1.00 0.00 C ATOM 510 C ALA A 42 18.891 11.128 14.643 1.00 0.00 C ATOM 511 O ALA A 42 18.774 10.137 15.360 1.00 0.00 O ATOM 512 CB ALA A 42 16.969 12.632 14.353 1.00 0.00 C ATOM 0 H ALA A 42 16.736 9.811 14.216 1.00 0.00 H new ATOM 0 HA ALA A 42 18.223 11.890 12.768 1.00 0.00 H new ATOM 0 HB1 ALA A 42 17.613 13.483 14.573 1.00 0.00 H new ATOM 0 HB2 ALA A 42 16.174 12.944 13.676 1.00 0.00 H new ATOM 0 HB3 ALA A 42 16.532 12.259 15.279 1.00 0.00 H new ATOM 518 N ASN A 43 19.972 11.845 14.606 1.00 0.00 N ATOM 519 CA ASN A 43 21.083 11.623 15.512 1.00 0.00 C ATOM 520 C ASN A 43 20.706 12.117 16.907 1.00 0.00 C ATOM 521 O ASN A 43 19.822 12.969 17.045 1.00 0.00 O ATOM 522 CB ASN A 43 22.299 12.424 15.043 1.00 0.00 C ATOM 523 CG ASN A 43 22.972 11.849 13.824 1.00 0.00 C ATOM 524 OD1 ASN A 43 23.066 10.632 13.674 1.00 0.00 O ATOM 525 ND2 ASN A 43 23.362 12.700 12.909 1.00 0.00 N ATOM 0 H ASN A 43 20.120 12.608 13.946 1.00 0.00 H new ATOM 0 HA ASN A 43 21.315 10.558 15.531 1.00 0.00 H new ATOM 0 HB2 ASN A 43 21.988 13.446 14.827 1.00 0.00 H new ATOM 0 HB3 ASN A 43 23.023 12.477 15.856 1.00 0.00 H new ATOM 0 HD21 ASN A 43 23.761 12.361 12.034 1.00 0.00 H new ATOM 0 HD22 ASN A 43 23.267 13.703 13.071 1.00 0.00 H new ATOM 532 N ARG A 44 21.317 11.571 17.946 1.00 0.00 N ATOM 533 CA ARG A 44 21.137 12.097 19.275 1.00 0.00 C ATOM 534 C ARG A 44 21.738 13.482 19.387 1.00 0.00 C ATOM 535 O ARG A 44 22.945 13.670 19.218 1.00 0.00 O ATOM 536 CB ARG A 44 21.649 11.132 20.335 1.00 0.00 C ATOM 537 CG ARG A 44 22.854 10.300 19.934 1.00 0.00 C ATOM 538 CD ARG A 44 23.310 9.411 21.064 1.00 0.00 C ATOM 539 NE ARG A 44 24.315 8.436 20.630 1.00 0.00 N ATOM 540 CZ ARG A 44 24.941 7.579 21.436 1.00 0.00 C ATOM 541 NH1 ARG A 44 24.802 7.682 22.759 1.00 0.00 N1+ ATOM 542 NH2 ARG A 44 25.746 6.655 20.916 1.00 0.00 N ATOM 0 H ARG A 44 21.940 10.765 17.887 1.00 0.00 H new ATOM 0 HA ARG A 44 20.069 12.202 19.464 1.00 0.00 H new ATOM 0 HB2 ARG A 44 21.904 11.703 21.228 1.00 0.00 H new ATOM 0 HB3 ARG A 44 20.838 10.457 20.609 1.00 0.00 H new ATOM 0 HG2 ARG A 44 22.604 9.689 19.067 1.00 0.00 H new ATOM 0 HG3 ARG A 44 23.670 10.959 19.635 1.00 0.00 H new ATOM 0 HD2 ARG A 44 23.724 10.026 21.863 1.00 0.00 H new ATOM 0 HD3 ARG A 44 22.451 8.884 21.479 1.00 0.00 H new ATOM 0 HE ARG A 44 24.553 8.412 19.638 1.00 0.00 H new ATOM 0 HH11 ARG A 44 24.216 8.417 23.155 1.00 0.00 H new ATOM 0 HH12 ARG A 44 25.282 7.025 23.375 1.00 0.00 H new ATOM 0 HH21 ARG A 44 25.881 6.606 19.906 1.00 0.00 H new ATOM 0 HH22 ARG A 44 26.228 5.996 21.527 1.00 0.00 H new ATOM 556 N ASN A 45 20.849 14.429 19.638 1.00 0.00 N ATOM 557 CA ASN A 45 21.115 15.861 19.700 1.00 0.00 C ATOM 558 C ASN A 45 21.245 16.386 18.298 1.00 0.00 C ATOM 559 O ASN A 45 22.332 16.721 17.820 1.00 0.00 O ATOM 560 CB ASN A 45 22.289 16.312 20.557 1.00 0.00 C ATOM 561 CG ASN A 45 22.228 15.905 22.010 1.00 0.00 C ATOM 562 OD1 ASN A 45 21.046 15.823 22.558 1.00 0.00 O flip ATOM 563 ND2 ASN A 45 23.255 15.684 22.644 1.00 0.00 N flip ATOM 0 H ASN A 45 19.869 14.210 19.814 1.00 0.00 H new ATOM 0 HA ASN A 45 20.259 16.288 20.223 1.00 0.00 H new ATOM 0 HB2 ASN A 45 23.206 15.913 20.124 1.00 0.00 H new ATOM 0 HB3 ASN A 45 22.358 17.399 20.505 1.00 0.00 H new ATOM 0 HD21 ASN A 45 24.163 15.757 22.185 1.00 0.00 H new ATOM 0 HD22 ASN A 45 23.201 15.427 23.630 1.00 0.00 H new ATOM 570 N GLU A 46 20.140 16.355 17.606 1.00 0.00 N ATOM 571 CA GLU A 46 20.085 16.768 16.257 1.00 0.00 C ATOM 572 C GLU A 46 18.757 17.402 15.954 1.00 0.00 C ATOM 573 O GLU A 46 17.706 16.872 16.307 1.00 0.00 O ATOM 574 CB GLU A 46 20.359 15.592 15.333 1.00 0.00 C ATOM 575 CG GLU A 46 20.133 15.910 13.883 1.00 0.00 C ATOM 576 CD GLU A 46 20.732 14.892 12.966 1.00 0.00 C ATOM 577 OE1 GLU A 46 20.099 13.853 12.692 1.00 0.00 O1- ATOM 578 OE2 GLU A 46 21.875 15.104 12.510 1.00 0.00 O ATOM 0 H GLU A 46 19.247 16.035 17.981 1.00 0.00 H new ATOM 0 HA GLU A 46 20.858 17.517 16.087 1.00 0.00 H new ATOM 0 HB2 GLU A 46 21.390 15.264 15.469 1.00 0.00 H new ATOM 0 HB3 GLU A 46 19.719 14.758 15.619 1.00 0.00 H new ATOM 0 HG2 GLU A 46 19.062 15.977 13.693 1.00 0.00 H new ATOM 0 HG3 GLU A 46 20.558 16.888 13.660 1.00 0.00 H new ATOM 585 N GLU A 47 18.816 18.544 15.339 1.00 0.00 N ATOM 586 CA GLU A 47 17.646 19.226 14.922 1.00 0.00 C ATOM 587 C GLU A 47 17.419 18.914 13.456 1.00 0.00 C ATOM 588 O GLU A 47 18.189 19.328 12.579 1.00 0.00 O ATOM 589 CB GLU A 47 17.793 20.718 15.198 1.00 0.00 C ATOM 590 CG GLU A 47 16.660 21.621 14.754 1.00 0.00 C ATOM 591 CD GLU A 47 16.995 23.061 15.057 1.00 0.00 C ATOM 592 OE1 GLU A 47 17.874 23.636 14.382 1.00 0.00 O1- ATOM 593 OE2 GLU A 47 16.444 23.651 16.009 1.00 0.00 O ATOM 0 H GLU A 47 19.687 19.025 15.115 1.00 0.00 H new ATOM 0 HA GLU A 47 16.770 18.895 15.480 1.00 0.00 H new ATOM 0 HB2 GLU A 47 17.930 20.851 16.271 1.00 0.00 H new ATOM 0 HB3 GLU A 47 18.708 21.062 14.715 1.00 0.00 H new ATOM 0 HG2 GLU A 47 16.484 21.498 13.685 1.00 0.00 H new ATOM 0 HG3 GLU A 47 15.739 21.339 15.264 1.00 0.00 H new ATOM 600 N ILE A 48 16.398 18.132 13.222 1.00 0.00 N ATOM 601 CA ILE A 48 15.983 17.761 11.913 1.00 0.00 C ATOM 602 C ILE A 48 14.940 18.756 11.478 1.00 0.00 C ATOM 603 O ILE A 48 14.589 19.696 12.204 1.00 0.00 O ATOM 604 CB ILE A 48 15.290 16.369 11.852 1.00 0.00 C ATOM 605 CG1 ILE A 48 14.060 16.334 12.767 1.00 0.00 C ATOM 606 CG2 ILE A 48 16.221 15.193 12.096 1.00 0.00 C ATOM 607 CD1 ILE A 48 13.353 15.002 12.792 1.00 0.00 C ATOM 0 H ILE A 48 15.823 17.730 13.962 1.00 0.00 H new ATOM 0 HA ILE A 48 16.876 17.732 11.288 1.00 0.00 H new ATOM 0 HB ILE A 48 14.959 16.242 10.821 1.00 0.00 H new ATOM 0 HG12 ILE A 48 14.367 16.590 13.781 1.00 0.00 H new ATOM 0 HG13 ILE A 48 13.357 17.101 12.443 1.00 0.00 H new ATOM 0 HG21 ILE A 48 15.656 14.263 12.035 1.00 0.00 H new ATOM 0 HG22 ILE A 48 17.008 15.189 11.342 1.00 0.00 H new ATOM 0 HG23 ILE A 48 16.668 15.282 13.086 1.00 0.00 H new ATOM 0 HD11 ILE A 48 12.495 15.058 13.461 1.00 0.00 H new ATOM 0 HD12 ILE A 48 13.014 14.751 11.787 1.00 0.00 H new ATOM 0 HD13 ILE A 48 14.039 14.232 13.146 1.00 0.00 H new ATOM 619 N THR A 49 14.457 18.555 10.305 1.00 0.00 N ATOM 620 CA THR A 49 13.368 19.280 9.800 1.00 0.00 C ATOM 621 C THR A 49 12.493 18.252 9.124 1.00 0.00 C ATOM 622 O THR A 49 12.983 17.400 8.374 1.00 0.00 O ATOM 623 CB THR A 49 13.793 20.357 8.823 1.00 0.00 C ATOM 624 OG1 THR A 49 14.987 20.981 9.312 1.00 0.00 O ATOM 625 CG2 THR A 49 12.729 21.428 8.713 1.00 0.00 C ATOM 0 H THR A 49 14.826 17.859 9.657 1.00 0.00 H new ATOM 0 HA THR A 49 12.848 19.810 10.598 1.00 0.00 H new ATOM 0 HB THR A 49 13.953 19.896 7.848 1.00 0.00 H new ATOM 0 HG1 THR A 49 15.271 21.679 8.686 1.00 0.00 H new ATOM 0 HG21 THR A 49 13.054 22.192 8.007 1.00 0.00 H new ATOM 0 HG22 THR A 49 11.798 20.982 8.363 1.00 0.00 H new ATOM 0 HG23 THR A 49 12.568 21.883 9.690 1.00 0.00 H new ATOM 633 N ILE A 50 11.254 18.290 9.461 1.00 0.00 N ATOM 634 CA ILE A 50 10.243 17.420 8.933 1.00 0.00 C ATOM 635 C ILE A 50 9.237 18.299 8.262 1.00 0.00 C ATOM 636 O ILE A 50 8.593 19.074 8.953 1.00 0.00 O ATOM 637 CB ILE A 50 9.491 16.641 10.045 1.00 0.00 C ATOM 638 CG1 ILE A 50 10.389 15.609 10.696 1.00 0.00 C ATOM 639 CG2 ILE A 50 8.217 15.976 9.523 1.00 0.00 C ATOM 640 CD1 ILE A 50 9.716 14.889 11.846 1.00 0.00 C ATOM 0 H ILE A 50 10.892 18.956 10.143 1.00 0.00 H new ATOM 0 HA ILE A 50 10.716 16.697 8.269 1.00 0.00 H new ATOM 0 HB ILE A 50 9.199 17.375 10.796 1.00 0.00 H new ATOM 0 HG12 ILE A 50 10.699 14.879 9.948 1.00 0.00 H new ATOM 0 HG13 ILE A 50 11.293 16.098 11.058 1.00 0.00 H new ATOM 0 HG21 ILE A 50 7.725 15.443 10.337 1.00 0.00 H new ATOM 0 HG22 ILE A 50 7.544 16.738 9.129 1.00 0.00 H new ATOM 0 HG23 ILE A 50 8.472 15.273 8.730 1.00 0.00 H new ATOM 0 HD11 ILE A 50 10.406 14.162 12.274 1.00 0.00 H new ATOM 0 HD12 ILE A 50 9.430 15.612 12.610 1.00 0.00 H new ATOM 0 HD13 ILE A 50 8.826 14.375 11.483 1.00 0.00 H new ATOM 652 N GLU A 51 9.167 18.255 6.946 1.00 0.00 N ATOM 653 CA GLU A 51 8.117 18.951 6.208 1.00 0.00 C ATOM 654 C GLU A 51 8.114 20.450 6.511 1.00 0.00 C ATOM 655 O GLU A 51 7.066 21.093 6.607 1.00 0.00 O ATOM 656 CB GLU A 51 6.808 18.251 6.555 1.00 0.00 C ATOM 657 CG GLU A 51 6.890 16.813 6.102 1.00 0.00 C ATOM 658 CD GLU A 51 5.757 15.915 6.505 1.00 0.00 C ATOM 659 OE1 GLU A 51 4.661 16.051 5.935 1.00 0.00 O ATOM 660 OE2 GLU A 51 5.961 15.005 7.351 1.00 0.00 O1- ATOM 0 H GLU A 51 9.825 17.744 6.358 1.00 0.00 H new ATOM 0 HA GLU A 51 8.281 18.900 5.132 1.00 0.00 H new ATOM 0 HB2 GLU A 51 6.628 18.299 7.629 1.00 0.00 H new ATOM 0 HB3 GLU A 51 5.971 18.753 6.069 1.00 0.00 H new ATOM 0 HG2 GLU A 51 6.963 16.802 5.014 1.00 0.00 H new ATOM 0 HG3 GLU A 51 7.816 16.387 6.488 1.00 0.00 H new ATOM 667 N GLU A 52 9.333 20.977 6.618 1.00 0.00 N ATOM 668 CA GLU A 52 9.651 22.371 6.898 1.00 0.00 C ATOM 669 C GLU A 52 9.396 22.770 8.354 1.00 0.00 C ATOM 670 O GLU A 52 9.525 23.941 8.724 1.00 0.00 O ATOM 671 CB GLU A 52 8.969 23.301 5.909 1.00 0.00 C ATOM 672 CG GLU A 52 9.351 23.039 4.473 1.00 0.00 C ATOM 673 CD GLU A 52 10.829 23.187 4.214 1.00 0.00 C ATOM 674 OE1 GLU A 52 11.314 24.332 4.100 1.00 0.00 O1- ATOM 675 OE2 GLU A 52 11.553 22.176 4.104 1.00 0.00 O ATOM 0 H GLU A 52 10.171 20.407 6.505 1.00 0.00 H new ATOM 0 HA GLU A 52 10.727 22.479 6.759 1.00 0.00 H new ATOM 0 HB2 GLU A 52 7.889 23.200 6.013 1.00 0.00 H new ATOM 0 HB3 GLU A 52 9.219 24.332 6.161 1.00 0.00 H new ATOM 0 HG2 GLU A 52 9.040 22.031 4.199 1.00 0.00 H new ATOM 0 HG3 GLU A 52 8.805 23.727 3.827 1.00 0.00 H new ATOM 682 N TYR A 53 9.076 21.797 9.177 1.00 0.00 N ATOM 683 CA TYR A 53 8.868 21.999 10.599 1.00 0.00 C ATOM 684 C TYR A 53 10.126 21.499 11.277 1.00 0.00 C ATOM 685 O TYR A 53 10.481 20.334 11.105 1.00 0.00 O ATOM 686 CB TYR A 53 7.689 21.139 11.082 1.00 0.00 C ATOM 687 CG TYR A 53 6.425 21.211 10.238 1.00 0.00 C ATOM 688 CD1 TYR A 53 5.846 22.427 9.929 1.00 0.00 C ATOM 689 CD2 TYR A 53 5.785 20.052 9.784 1.00 0.00 C ATOM 690 CE1 TYR A 53 4.682 22.509 9.204 1.00 0.00 C ATOM 691 CE2 TYR A 53 4.622 20.128 9.049 1.00 0.00 C ATOM 692 CZ TYR A 53 4.074 21.359 8.766 1.00 0.00 C ATOM 693 OH TYR A 53 2.903 21.441 8.057 1.00 0.00 O ATOM 0 H TYR A 53 8.951 20.830 8.877 1.00 0.00 H new ATOM 0 HA TYR A 53 8.657 23.045 10.820 1.00 0.00 H new ATOM 0 HB2 TYR A 53 8.016 20.100 11.125 1.00 0.00 H new ATOM 0 HB3 TYR A 53 7.440 21.437 12.101 1.00 0.00 H new ATOM 0 HD1 TYR A 53 6.321 23.337 10.266 1.00 0.00 H new ATOM 0 HD2 TYR A 53 6.208 19.085 10.013 1.00 0.00 H new ATOM 0 HE1 TYR A 53 4.248 23.472 8.980 1.00 0.00 H new ATOM 0 HE2 TYR A 53 4.143 19.227 8.697 1.00 0.00 H new ATOM 0 HH TYR A 53 2.601 20.540 7.819 1.00 0.00 H new ATOM 703 N LYS A 54 10.840 22.336 11.998 1.00 0.00 N ATOM 704 CA LYS A 54 12.041 21.849 12.613 1.00 0.00 C ATOM 705 C LYS A 54 11.729 21.111 13.888 1.00 0.00 C ATOM 706 O LYS A 54 10.730 21.386 14.562 1.00 0.00 O ATOM 707 CB LYS A 54 13.138 22.908 12.778 1.00 0.00 C ATOM 708 CG LYS A 54 12.991 23.980 13.857 1.00 0.00 C ATOM 709 CD LYS A 54 13.144 23.482 15.296 1.00 0.00 C ATOM 710 CE LYS A 54 13.223 24.624 16.298 1.00 0.00 C ATOM 711 NZ LYS A 54 14.453 25.427 16.112 1.00 0.00 N1+ ATOM 0 H LYS A 54 10.618 23.317 12.165 1.00 0.00 H new ATOM 0 HA LYS A 54 12.477 21.133 11.916 1.00 0.00 H new ATOM 0 HB2 LYS A 54 14.074 22.382 12.965 1.00 0.00 H new ATOM 0 HB3 LYS A 54 13.245 23.420 11.821 1.00 0.00 H new ATOM 0 HG2 LYS A 54 13.734 24.757 13.678 1.00 0.00 H new ATOM 0 HG3 LYS A 54 12.011 24.445 13.753 1.00 0.00 H new ATOM 0 HD2 LYS A 54 12.300 22.839 15.547 1.00 0.00 H new ATOM 0 HD3 LYS A 54 14.044 22.871 15.373 1.00 0.00 H new ATOM 0 HE2 LYS A 54 12.349 25.266 16.189 1.00 0.00 H new ATOM 0 HE3 LYS A 54 13.199 24.222 17.311 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 14.729 25.854 17.019 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 15.220 24.813 15.771 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 14.275 26.178 15.415 1.00 0.00 H new ATOM 725 N VAL A 55 12.602 20.210 14.215 1.00 0.00 N ATOM 726 CA VAL A 55 12.448 19.320 15.350 1.00 0.00 C ATOM 727 C VAL A 55 13.806 19.021 15.964 1.00 0.00 C ATOM 728 O VAL A 55 14.698 18.554 15.275 1.00 0.00 O ATOM 729 CB VAL A 55 11.820 17.968 14.923 1.00 0.00 C ATOM 730 CG1 VAL A 55 11.752 17.010 16.090 1.00 0.00 C ATOM 731 CG2 VAL A 55 10.443 18.137 14.306 1.00 0.00 C ATOM 0 H VAL A 55 13.466 20.060 13.695 1.00 0.00 H new ATOM 0 HA VAL A 55 11.796 19.819 16.067 1.00 0.00 H new ATOM 0 HB VAL A 55 12.473 17.551 14.157 1.00 0.00 H new ATOM 0 HG11 VAL A 55 11.308 16.070 15.763 1.00 0.00 H new ATOM 0 HG12 VAL A 55 12.758 16.824 16.467 1.00 0.00 H new ATOM 0 HG13 VAL A 55 11.142 17.444 16.882 1.00 0.00 H new ATOM 0 HG21 VAL A 55 10.048 17.161 14.025 1.00 0.00 H new ATOM 0 HG22 VAL A 55 9.775 18.604 15.030 1.00 0.00 H new ATOM 0 HG23 VAL A 55 10.516 18.768 13.420 1.00 0.00 H new ATOM 741 N PHE A 56 13.956 19.265 17.240 1.00 0.00 N ATOM 742 CA PHE A 56 15.175 18.962 17.927 1.00 0.00 C ATOM 743 C PHE A 56 15.005 17.643 18.646 1.00 0.00 C ATOM 744 O PHE A 56 14.113 17.488 19.483 1.00 0.00 O ATOM 745 CB PHE A 56 15.553 20.072 18.911 1.00 0.00 C ATOM 746 CG PHE A 56 16.760 19.725 19.732 1.00 0.00 C ATOM 747 CD1 PHE A 56 18.014 19.698 19.158 1.00 0.00 C ATOM 748 CD2 PHE A 56 16.629 19.392 21.069 1.00 0.00 C ATOM 749 CE1 PHE A 56 19.120 19.352 19.897 1.00 0.00 C ATOM 750 CE2 PHE A 56 17.730 19.039 21.816 1.00 0.00 C ATOM 751 CZ PHE A 56 18.982 19.019 21.232 1.00 0.00 C ATOM 0 H PHE A 56 13.233 19.680 17.828 1.00 0.00 H new ATOM 0 HA PHE A 56 15.987 18.889 17.204 1.00 0.00 H new ATOM 0 HB2 PHE A 56 15.745 20.992 18.359 1.00 0.00 H new ATOM 0 HB3 PHE A 56 14.710 20.268 19.574 1.00 0.00 H new ATOM 0 HD1 PHE A 56 18.128 19.952 18.115 1.00 0.00 H new ATOM 0 HD2 PHE A 56 15.653 19.409 21.531 1.00 0.00 H new ATOM 0 HE1 PHE A 56 20.096 19.340 19.435 1.00 0.00 H new ATOM 0 HE2 PHE A 56 17.615 18.778 22.858 1.00 0.00 H new ATOM 0 HZ PHE A 56 19.849 18.745 21.815 1.00 0.00 H new ATOM 761 N VAL A 57 15.815 16.690 18.283 1.00 0.00 N ATOM 762 CA VAL A 57 15.822 15.416 18.937 1.00 0.00 C ATOM 763 C VAL A 57 16.943 15.426 19.943 1.00 0.00 C ATOM 764 O VAL A 57 18.112 15.598 19.588 1.00 0.00 O ATOM 765 CB VAL A 57 16.020 14.246 17.956 1.00 0.00 C ATOM 766 CG1 VAL A 57 15.980 12.914 18.699 1.00 0.00 C ATOM 767 CG2 VAL A 57 14.951 14.287 16.888 1.00 0.00 C ATOM 0 H VAL A 57 16.490 16.776 17.523 1.00 0.00 H new ATOM 0 HA VAL A 57 14.853 15.264 19.413 1.00 0.00 H new ATOM 0 HB VAL A 57 16.997 14.343 17.483 1.00 0.00 H new ATOM 0 HG11 VAL A 57 16.122 12.098 17.991 1.00 0.00 H new ATOM 0 HG12 VAL A 57 16.775 12.889 19.445 1.00 0.00 H new ATOM 0 HG13 VAL A 57 15.015 12.802 19.193 1.00 0.00 H new ATOM 0 HG21 VAL A 57 15.096 13.457 16.196 1.00 0.00 H new ATOM 0 HG22 VAL A 57 13.969 14.205 17.353 1.00 0.00 H new ATOM 0 HG23 VAL A 57 15.017 15.229 16.343 1.00 0.00 H new ATOM 777 N ASN A 58 16.580 15.278 21.187 1.00 0.00 N ATOM 778 CA ASN A 58 17.517 15.254 22.269 1.00 0.00 C ATOM 779 C ASN A 58 18.109 13.848 22.346 1.00 0.00 C ATOM 780 O ASN A 58 17.615 12.943 21.681 1.00 0.00 O ATOM 781 CB ASN A 58 16.793 15.719 23.547 1.00 0.00 C ATOM 782 CG ASN A 58 17.649 15.770 24.782 1.00 0.00 C ATOM 783 OD1 ASN A 58 18.360 16.742 24.990 1.00 0.00 O ATOM 784 ND2 ASN A 58 17.505 14.801 25.657 1.00 0.00 N ATOM 0 H ASN A 58 15.609 15.169 21.479 1.00 0.00 H new ATOM 0 HA ASN A 58 18.354 15.938 22.128 1.00 0.00 H new ATOM 0 HB2 ASN A 58 16.378 16.711 23.370 1.00 0.00 H new ATOM 0 HB3 ASN A 58 15.953 15.050 23.734 1.00 0.00 H new ATOM 0 HD21 ASN A 58 17.997 14.843 26.550 1.00 0.00 H new ATOM 0 HD22 ASN A 58 16.901 14.007 25.444 1.00 0.00 H new ATOM 791 N GLU A 59 19.127 13.655 23.154 1.00 0.00 N ATOM 792 CA GLU A 59 19.890 12.387 23.195 1.00 0.00 C ATOM 793 C GLU A 59 19.069 11.209 23.693 1.00 0.00 C ATOM 794 O GLU A 59 19.453 10.056 23.517 1.00 0.00 O ATOM 795 CB GLU A 59 21.196 12.476 23.993 1.00 0.00 C ATOM 796 CG GLU A 59 21.042 12.675 25.495 1.00 0.00 C ATOM 797 CD GLU A 59 20.546 14.034 25.889 1.00 0.00 C ATOM 798 OE1 GLU A 59 20.677 14.978 25.090 1.00 0.00 O1- ATOM 799 OE2 GLU A 59 19.972 14.185 26.988 1.00 0.00 O ATOM 0 H GLU A 59 19.465 14.361 23.809 1.00 0.00 H new ATOM 0 HA GLU A 59 20.149 12.210 22.151 1.00 0.00 H new ATOM 0 HB2 GLU A 59 21.767 11.563 23.823 1.00 0.00 H new ATOM 0 HB3 GLU A 59 21.788 13.300 23.595 1.00 0.00 H new ATOM 0 HG2 GLU A 59 20.353 11.924 25.881 1.00 0.00 H new ATOM 0 HG3 GLU A 59 22.005 12.500 25.974 1.00 0.00 H new ATOM 806 N ALA A 60 17.944 11.508 24.306 1.00 0.00 N ATOM 807 CA ALA A 60 17.030 10.481 24.768 1.00 0.00 C ATOM 808 C ALA A 60 16.189 9.977 23.609 1.00 0.00 C ATOM 809 O ALA A 60 15.315 9.132 23.784 1.00 0.00 O ATOM 810 CB ALA A 60 16.133 10.985 25.874 1.00 0.00 C ATOM 0 H ALA A 60 17.637 12.462 24.498 1.00 0.00 H new ATOM 0 HA ALA A 60 17.627 9.663 25.171 1.00 0.00 H new ATOM 0 HB1 ALA A 60 15.464 10.186 26.192 1.00 0.00 H new ATOM 0 HB2 ALA A 60 16.742 11.306 26.719 1.00 0.00 H new ATOM 0 HB3 ALA A 60 15.545 11.828 25.510 1.00 0.00 H new ATOM 816 N CYS A 61 16.449 10.544 22.435 1.00 0.00 N ATOM 817 CA CYS A 61 15.825 10.165 21.183 1.00 0.00 C ATOM 818 C CYS A 61 14.405 10.599 21.097 1.00 0.00 C ATOM 819 O CYS A 61 13.628 10.126 20.293 1.00 0.00 O ATOM 820 CB CYS A 61 16.055 8.696 20.910 1.00 0.00 C ATOM 821 SG CYS A 61 17.825 8.334 20.737 1.00 0.00 S ATOM 0 H CYS A 61 17.122 11.303 22.331 1.00 0.00 H new ATOM 0 HA CYS A 61 16.308 10.708 20.371 1.00 0.00 H new ATOM 0 HB2 CYS A 61 15.637 8.102 21.723 1.00 0.00 H new ATOM 0 HB3 CYS A 61 15.530 8.405 20.000 1.00 0.00 H new ATOM 826 N HIS A 62 14.154 11.637 21.816 1.00 0.00 N ATOM 827 CA HIS A 62 12.827 12.172 21.916 1.00 0.00 C ATOM 828 C HIS A 62 12.812 13.549 21.247 1.00 0.00 C ATOM 829 O HIS A 62 13.617 14.429 21.593 1.00 0.00 O ATOM 830 CB HIS A 62 12.363 12.204 23.376 1.00 0.00 C ATOM 831 CG HIS A 62 10.884 12.391 23.533 1.00 0.00 C ATOM 832 ND1 HIS A 62 9.859 11.715 22.953 1.00 0.00 N flip ATOM 833 CD2 HIS A 62 10.304 13.319 24.361 1.00 0.00 C flip ATOM 834 CE1 HIS A 62 8.655 12.225 23.415 1.00 0.00 C flip ATOM 835 NE2 HIS A 62 8.981 13.188 24.259 1.00 0.00 N flip ATOM 0 H HIS A 62 14.857 12.144 22.354 1.00 0.00 H new ATOM 0 HA HIS A 62 12.113 11.534 21.396 1.00 0.00 H new ATOM 0 HB2 HIS A 62 12.656 11.274 23.862 1.00 0.00 H new ATOM 0 HB3 HIS A 62 12.880 13.011 23.895 1.00 0.00 H new ATOM 0 HD2 HIS A 62 10.826 14.029 24.985 1.00 0.00 H new ATOM 0 HE1 HIS A 62 7.661 11.903 23.142 1.00 0.00 H new ATOM 0 HE2 HIS A 62 8.306 13.759 24.768 1.00 0.00 H new ATOM 843 N PRO A 63 11.961 13.704 20.230 1.00 0.00 N ATOM 844 CA PRO A 63 11.861 14.919 19.423 1.00 0.00 C ATOM 845 C PRO A 63 10.946 16.003 19.988 1.00 0.00 C ATOM 846 O PRO A 63 9.928 15.725 20.613 1.00 0.00 O ATOM 847 CB PRO A 63 11.241 14.374 18.138 1.00 0.00 C ATOM 848 CG PRO A 63 10.321 13.313 18.608 1.00 0.00 C ATOM 849 CD PRO A 63 11.032 12.663 19.747 1.00 0.00 C ATOM 0 HA PRO A 63 12.829 15.413 19.340 1.00 0.00 H new ATOM 0 HB2 PRO A 63 10.708 15.151 17.591 1.00 0.00 H new ATOM 0 HB3 PRO A 63 12.001 13.975 17.466 1.00 0.00 H new ATOM 0 HG2 PRO A 63 9.366 13.731 18.926 1.00 0.00 H new ATOM 0 HG3 PRO A 63 10.107 12.596 17.815 1.00 0.00 H new ATOM 0 HD2 PRO A 63 10.337 12.355 20.528 1.00 0.00 H new ATOM 0 HD3 PRO A 63 11.567 11.769 19.426 1.00 0.00 H new ATOM 857 N TYR A 64 11.348 17.236 19.784 1.00 0.00 N ATOM 858 CA TYR A 64 10.544 18.391 20.099 1.00 0.00 C ATOM 859 C TYR A 64 10.460 19.343 18.940 1.00 0.00 C ATOM 860 O TYR A 64 11.472 19.677 18.328 1.00 0.00 O ATOM 861 CB TYR A 64 10.969 19.125 21.357 1.00 0.00 C ATOM 862 CG TYR A 64 10.515 18.399 22.569 1.00 0.00 C ATOM 863 CD1 TYR A 64 9.236 18.593 23.063 1.00 0.00 C ATOM 864 CD2 TYR A 64 11.347 17.504 23.189 1.00 0.00 C ATOM 865 CE1 TYR A 64 8.803 17.898 24.172 1.00 0.00 C ATOM 866 CE2 TYR A 64 10.931 16.796 24.293 1.00 0.00 C ATOM 867 CZ TYR A 64 9.657 16.997 24.783 1.00 0.00 C ATOM 868 OH TYR A 64 9.228 16.287 25.881 1.00 0.00 O ATOM 0 H TYR A 64 12.259 17.467 19.388 1.00 0.00 H new ATOM 0 HA TYR A 64 9.552 17.989 20.303 1.00 0.00 H new ATOM 0 HB2 TYR A 64 12.054 19.228 21.374 1.00 0.00 H new ATOM 0 HB3 TYR A 64 10.553 20.133 21.354 1.00 0.00 H new ATOM 0 HD1 TYR A 64 8.573 19.293 22.576 1.00 0.00 H new ATOM 0 HD2 TYR A 64 12.345 17.352 22.805 1.00 0.00 H new ATOM 0 HE1 TYR A 64 7.807 18.055 24.560 1.00 0.00 H new ATOM 0 HE2 TYR A 64 11.595 16.091 24.771 1.00 0.00 H new ATOM 0 HH TYR A 64 9.947 15.697 26.190 1.00 0.00 H new ATOM 878 N PRO A 65 9.262 19.818 18.643 1.00 0.00 N ATOM 879 CA PRO A 65 8.064 19.470 19.405 1.00 0.00 C ATOM 880 C PRO A 65 7.510 18.095 19.033 1.00 0.00 C ATOM 881 O PRO A 65 7.730 17.596 17.929 1.00 0.00 O ATOM 882 CB PRO A 65 7.089 20.579 19.050 1.00 0.00 C ATOM 883 CG PRO A 65 7.505 21.033 17.705 1.00 0.00 C ATOM 884 CD PRO A 65 8.965 20.721 17.534 1.00 0.00 C ATOM 0 HA PRO A 65 8.262 19.397 20.474 1.00 0.00 H new ATOM 0 HB2 PRO A 65 6.061 20.215 19.044 1.00 0.00 H new ATOM 0 HB3 PRO A 65 7.135 21.393 19.774 1.00 0.00 H new ATOM 0 HG2 PRO A 65 6.917 20.532 16.936 1.00 0.00 H new ATOM 0 HG3 PRO A 65 7.330 22.103 17.594 1.00 0.00 H new ATOM 0 HD2 PRO A 65 9.163 20.250 16.571 1.00 0.00 H new ATOM 0 HD3 PRO A 65 9.575 21.623 17.579 1.00 0.00 H new ATOM 892 N VAL A 66 6.826 17.494 19.980 1.00 0.00 N ATOM 893 CA VAL A 66 6.246 16.179 19.808 1.00 0.00 C ATOM 894 C VAL A 66 5.015 16.298 18.927 1.00 0.00 C ATOM 895 O VAL A 66 4.715 15.420 18.125 1.00 0.00 O ATOM 896 CB VAL A 66 5.899 15.545 21.174 1.00 0.00 C ATOM 897 CG1 VAL A 66 5.264 14.173 21.017 1.00 0.00 C ATOM 898 CG2 VAL A 66 7.152 15.457 22.031 1.00 0.00 C ATOM 0 H VAL A 66 6.655 17.905 20.897 1.00 0.00 H new ATOM 0 HA VAL A 66 6.970 15.521 19.326 1.00 0.00 H new ATOM 0 HB VAL A 66 5.166 16.184 21.666 1.00 0.00 H new ATOM 0 HG11 VAL A 66 5.036 13.763 22.001 1.00 0.00 H new ATOM 0 HG12 VAL A 66 4.344 14.262 20.439 1.00 0.00 H new ATOM 0 HG13 VAL A 66 5.956 13.509 20.499 1.00 0.00 H new ATOM 0 HG21 VAL A 66 6.904 15.010 22.993 1.00 0.00 H new ATOM 0 HG22 VAL A 66 7.896 14.841 21.526 1.00 0.00 H new ATOM 0 HG23 VAL A 66 7.556 16.457 22.189 1.00 0.00 H new ATOM 908 N ILE A 67 4.299 17.387 19.073 1.00 0.00 N ATOM 909 CA ILE A 67 3.198 17.628 18.200 1.00 0.00 C ATOM 910 C ILE A 67 3.590 18.647 17.177 1.00 0.00 C ATOM 911 O ILE A 67 4.042 19.746 17.499 1.00 0.00 O ATOM 912 CB ILE A 67 1.859 18.030 18.868 1.00 0.00 C ATOM 913 CG1 ILE A 67 1.293 16.914 19.715 1.00 0.00 C ATOM 914 CG2 ILE A 67 0.808 18.453 17.852 1.00 0.00 C ATOM 915 CD1 ILE A 67 1.180 15.567 19.035 1.00 0.00 C ATOM 0 H ILE A 67 4.462 18.105 19.779 1.00 0.00 H new ATOM 0 HA ILE A 67 2.984 16.659 17.748 1.00 0.00 H new ATOM 0 HB ILE A 67 2.097 18.882 19.505 1.00 0.00 H new ATOM 0 HG12 ILE A 67 1.918 16.802 20.601 1.00 0.00 H new ATOM 0 HG13 ILE A 67 0.302 17.211 20.060 1.00 0.00 H new ATOM 0 HG21 ILE A 67 -0.111 18.725 18.371 1.00 0.00 H new ATOM 0 HG22 ILE A 67 1.173 19.311 17.287 1.00 0.00 H new ATOM 0 HG23 ILE A 67 0.609 17.627 17.169 1.00 0.00 H new ATOM 0 HD11 ILE A 67 0.763 14.841 19.733 1.00 0.00 H new ATOM 0 HD12 ILE A 67 0.527 15.652 18.166 1.00 0.00 H new ATOM 0 HD13 ILE A 67 2.168 15.237 18.716 1.00 0.00 H new ATOM 927 N LEU A 68 3.416 18.258 15.959 1.00 0.00 N ATOM 928 CA LEU A 68 3.694 19.128 14.833 1.00 0.00 C ATOM 929 C LEU A 68 2.476 20.008 14.567 1.00 0.00 C ATOM 930 O LEU A 68 1.386 19.677 15.026 1.00 0.00 O ATOM 931 CB LEU A 68 4.074 18.325 13.587 1.00 0.00 C ATOM 932 CG LEU A 68 5.386 17.551 13.642 1.00 0.00 C ATOM 933 CD1 LEU A 68 5.665 16.958 12.280 1.00 0.00 C ATOM 934 CD2 LEU A 68 6.545 18.445 14.072 1.00 0.00 C ATOM 0 H LEU A 68 3.078 17.331 15.701 1.00 0.00 H new ATOM 0 HA LEU A 68 4.548 19.759 15.077 1.00 0.00 H new ATOM 0 HB2 LEU A 68 3.271 17.618 13.381 1.00 0.00 H new ATOM 0 HB3 LEU A 68 4.120 19.011 12.741 1.00 0.00 H new ATOM 0 HG LEU A 68 5.291 16.758 14.383 1.00 0.00 H new ATOM 0 HD11 LEU A 68 6.602 16.402 12.310 1.00 0.00 H new ATOM 0 HD12 LEU A 68 4.853 16.286 12.003 1.00 0.00 H new ATOM 0 HD13 LEU A 68 5.741 17.758 11.544 1.00 0.00 H new ATOM 0 HD21 LEU A 68 7.464 17.860 14.100 1.00 0.00 H new ATOM 0 HD22 LEU A 68 6.657 19.263 13.360 1.00 0.00 H new ATOM 0 HD23 LEU A 68 6.343 18.851 15.063 1.00 0.00 H new ATOM 946 N PRO A 69 2.596 21.094 13.767 1.00 0.00 N ATOM 947 CA PRO A 69 1.487 22.055 13.534 1.00 0.00 C ATOM 948 C PRO A 69 0.370 21.451 12.688 1.00 0.00 C ATOM 949 O PRO A 69 -0.705 22.020 12.505 1.00 0.00 O ATOM 950 CB PRO A 69 2.163 23.197 12.783 1.00 0.00 C ATOM 951 CG PRO A 69 3.624 22.981 12.980 1.00 0.00 C ATOM 952 CD PRO A 69 3.789 21.501 13.007 1.00 0.00 C ATOM 0 HA PRO A 69 1.009 22.362 14.464 1.00 0.00 H new ATOM 0 HB2 PRO A 69 1.902 23.182 11.725 1.00 0.00 H new ATOM 0 HB3 PRO A 69 1.851 24.165 13.175 1.00 0.00 H new ATOM 0 HG2 PRO A 69 4.203 23.429 12.172 1.00 0.00 H new ATOM 0 HG3 PRO A 69 3.969 23.435 13.909 1.00 0.00 H new ATOM 0 HD2 PRO A 69 3.806 21.071 12.006 1.00 0.00 H new ATOM 0 HD3 PRO A 69 4.713 21.199 13.499 1.00 0.00 H new ATOM 960 N ASP A 70 0.670 20.282 12.175 1.00 0.00 N ATOM 961 CA ASP A 70 -0.234 19.484 11.382 1.00 0.00 C ATOM 962 C ASP A 70 -1.059 18.576 12.301 1.00 0.00 C ATOM 963 O ASP A 70 -2.026 17.955 11.875 1.00 0.00 O ATOM 964 CB ASP A 70 0.589 18.648 10.390 1.00 0.00 C ATOM 965 CG ASP A 70 -0.248 17.799 9.455 1.00 0.00 C ATOM 966 OD1 ASP A 70 -0.731 18.321 8.438 1.00 0.00 O1- ATOM 967 OD2 ASP A 70 -0.425 16.595 9.708 1.00 0.00 O ATOM 0 H ASP A 70 1.583 19.845 12.303 1.00 0.00 H new ATOM 0 HA ASP A 70 -0.920 20.126 10.829 1.00 0.00 H new ATOM 0 HB2 ASP A 70 1.212 19.317 9.797 1.00 0.00 H new ATOM 0 HB3 ASP A 70 1.262 17.998 10.949 1.00 0.00 H new ATOM 972 N ARG A 71 -0.688 18.573 13.588 1.00 0.00 N ATOM 973 CA ARG A 71 -1.240 17.695 14.610 1.00 0.00 C ATOM 974 C ARG A 71 -0.816 16.271 14.312 1.00 0.00 C ATOM 975 O ARG A 71 -1.599 15.369 14.026 1.00 0.00 O ATOM 976 CB ARG A 71 -2.744 17.856 14.844 1.00 0.00 C ATOM 977 CG ARG A 71 -3.265 16.990 15.979 1.00 0.00 C ATOM 978 CD ARG A 71 -2.728 17.434 17.331 1.00 0.00 C ATOM 979 NE ARG A 71 -3.003 16.452 18.383 1.00 0.00 N ATOM 980 CZ ARG A 71 -2.697 16.601 19.677 1.00 0.00 C ATOM 981 NH1 ARG A 71 -2.204 17.743 20.125 1.00 0.00 N1+ ATOM 982 NH2 ARG A 71 -2.891 15.606 20.530 1.00 0.00 N ATOM 0 H ARG A 71 0.027 19.204 13.951 1.00 0.00 H new ATOM 0 HA ARG A 71 -0.823 17.994 15.572 1.00 0.00 H new ATOM 0 HB2 ARG A 71 -2.962 18.901 15.063 1.00 0.00 H new ATOM 0 HB3 ARG A 71 -3.278 17.604 13.928 1.00 0.00 H new ATOM 0 HG2 ARG A 71 -4.354 17.027 15.992 1.00 0.00 H new ATOM 0 HG3 ARG A 71 -2.984 15.952 15.801 1.00 0.00 H new ATOM 0 HD2 ARG A 71 -1.652 17.595 17.258 1.00 0.00 H new ATOM 0 HD3 ARG A 71 -3.176 18.390 17.602 1.00 0.00 H new ATOM 0 HE ARG A 71 -3.465 15.585 18.107 1.00 0.00 H new ATOM 0 HH11 ARG A 71 -2.054 18.521 19.482 1.00 0.00 H new ATOM 0 HH12 ARG A 71 -1.974 17.846 21.113 1.00 0.00 H new ATOM 0 HH21 ARG A 71 -3.276 14.720 20.201 1.00 0.00 H new ATOM 0 HH22 ARG A 71 -2.656 15.726 21.515 1.00 0.00 H new ATOM 996 N SER A 72 0.472 16.134 14.259 1.00 0.00 N ATOM 997 CA SER A 72 1.107 14.881 14.059 1.00 0.00 C ATOM 998 C SER A 72 1.839 14.546 15.336 1.00 0.00 C ATOM 999 O SER A 72 2.420 15.440 15.962 1.00 0.00 O ATOM 1000 CB SER A 72 2.076 14.963 12.893 1.00 0.00 C ATOM 1001 OG SER A 72 1.448 15.531 11.754 1.00 0.00 O ATOM 0 H SER A 72 1.122 16.914 14.357 1.00 0.00 H new ATOM 0 HA SER A 72 0.376 14.108 13.822 1.00 0.00 H new ATOM 0 HB2 SER A 72 2.941 15.564 13.175 1.00 0.00 H new ATOM 0 HB3 SER A 72 2.446 13.967 12.651 1.00 0.00 H new ATOM 0 HG SER A 72 0.599 15.072 11.586 1.00 0.00 H new ATOM 1007 N VAL A 73 1.788 13.291 15.689 1.00 0.00 N ATOM 1008 CA VAL A 73 2.374 12.753 16.890 1.00 0.00 C ATOM 1009 C VAL A 73 3.778 12.282 16.576 1.00 0.00 C ATOM 1010 O VAL A 73 3.972 11.421 15.746 1.00 0.00 O ATOM 1011 CB VAL A 73 1.494 11.564 17.393 1.00 0.00 C ATOM 1012 CG1 VAL A 73 2.262 10.543 18.221 1.00 0.00 C ATOM 1013 CG2 VAL A 73 0.324 12.067 18.205 1.00 0.00 C ATOM 0 H VAL A 73 1.317 12.584 15.125 1.00 0.00 H new ATOM 0 HA VAL A 73 2.420 13.512 17.671 1.00 0.00 H new ATOM 0 HB VAL A 73 1.146 11.061 16.491 1.00 0.00 H new ATOM 0 HG11 VAL A 73 1.587 9.747 18.535 1.00 0.00 H new ATOM 0 HG12 VAL A 73 3.067 10.120 17.621 1.00 0.00 H new ATOM 0 HG13 VAL A 73 2.683 11.030 19.101 1.00 0.00 H new ATOM 0 HG21 VAL A 73 -0.274 11.221 18.544 1.00 0.00 H new ATOM 0 HG22 VAL A 73 0.692 12.621 19.069 1.00 0.00 H new ATOM 0 HG23 VAL A 73 -0.291 12.723 17.589 1.00 0.00 H new ATOM 1023 N LEU A 74 4.757 12.877 17.161 1.00 0.00 N ATOM 1024 CA LEU A 74 6.091 12.386 16.972 1.00 0.00 C ATOM 1025 C LEU A 74 6.469 11.484 18.100 1.00 0.00 C ATOM 1026 O LEU A 74 6.409 11.847 19.264 1.00 0.00 O ATOM 1027 CB LEU A 74 7.112 13.494 16.796 1.00 0.00 C ATOM 1028 CG LEU A 74 7.570 13.768 15.373 1.00 0.00 C ATOM 1029 CD1 LEU A 74 6.399 13.928 14.434 1.00 0.00 C ATOM 1030 CD2 LEU A 74 8.443 15.006 15.355 1.00 0.00 C ATOM 0 H LEU A 74 4.671 13.693 17.767 1.00 0.00 H new ATOM 0 HA LEU A 74 6.096 11.820 16.040 1.00 0.00 H new ATOM 0 HB2 LEU A 74 6.692 14.414 17.203 1.00 0.00 H new ATOM 0 HB3 LEU A 74 7.988 13.250 17.396 1.00 0.00 H new ATOM 0 HG LEU A 74 8.147 12.912 15.024 1.00 0.00 H new ATOM 0 HD11 LEU A 74 6.765 14.123 13.426 1.00 0.00 H new ATOM 0 HD12 LEU A 74 5.805 13.014 14.434 1.00 0.00 H new ATOM 0 HD13 LEU A 74 5.780 14.763 14.763 1.00 0.00 H new ATOM 0 HD21 LEU A 74 8.772 15.204 14.335 1.00 0.00 H new ATOM 0 HD22 LEU A 74 7.873 15.859 15.724 1.00 0.00 H new ATOM 0 HD23 LEU A 74 9.313 14.847 15.993 1.00 0.00 H new ATOM 1042 N SER A 75 6.819 10.296 17.760 1.00 0.00 N ATOM 1043 CA SER A 75 7.247 9.373 18.763 1.00 0.00 C ATOM 1044 C SER A 75 8.666 9.005 18.473 1.00 0.00 C ATOM 1045 O SER A 75 8.971 8.448 17.426 1.00 0.00 O ATOM 1046 CB SER A 75 6.327 8.166 18.804 1.00 0.00 C ATOM 1047 OG SER A 75 5.015 8.594 19.133 1.00 0.00 O ATOM 0 H SER A 75 6.820 9.937 16.805 1.00 0.00 H new ATOM 0 HA SER A 75 7.197 9.824 19.754 1.00 0.00 H new ATOM 0 HB2 SER A 75 6.327 7.660 17.838 1.00 0.00 H new ATOM 0 HB3 SER A 75 6.684 7.446 19.541 1.00 0.00 H new ATOM 0 HG SER A 75 4.424 8.457 18.364 1.00 0.00 H new ATOM 1053 N GLY A 76 9.524 9.334 19.383 1.00 0.00 N ATOM 1054 CA GLY A 76 10.897 9.085 19.173 1.00 0.00 C ATOM 1055 C GLY A 76 11.441 8.201 20.225 1.00 0.00 C ATOM 1056 O GLY A 76 11.125 8.367 21.407 1.00 0.00 O ATOM 0 H GLY A 76 9.292 9.774 20.273 1.00 0.00 H new ATOM 0 HA2 GLY A 76 11.042 8.625 18.196 1.00 0.00 H new ATOM 0 HA3 GLY A 76 11.444 10.028 19.166 1.00 0.00 H new ATOM 1060 N ASP A 77 12.242 7.281 19.801 1.00 0.00 N ATOM 1061 CA ASP A 77 12.893 6.358 20.692 1.00 0.00 C ATOM 1062 C ASP A 77 14.235 6.081 20.107 1.00 0.00 C ATOM 1063 O ASP A 77 14.547 6.567 19.021 1.00 0.00 O ATOM 1064 CB ASP A 77 12.123 5.043 20.875 1.00 0.00 C ATOM 1065 CG ASP A 77 10.844 5.125 21.698 1.00 0.00 C ATOM 1066 OD1 ASP A 77 10.915 5.025 22.938 1.00 0.00 O1- ATOM 1067 OD2 ASP A 77 9.727 5.228 21.135 1.00 0.00 O ATOM 0 H ASP A 77 12.470 7.141 18.817 1.00 0.00 H new ATOM 0 HA ASP A 77 12.952 6.804 21.685 1.00 0.00 H new ATOM 0 HB2 ASP A 77 11.872 4.652 19.889 1.00 0.00 H new ATOM 0 HB3 ASP A 77 12.788 4.319 21.345 1.00 0.00 H new ATOM 1072 N PHE A 78 15.044 5.365 20.817 1.00 0.00 N ATOM 1073 CA PHE A 78 16.354 5.006 20.324 1.00 0.00 C ATOM 1074 C PHE A 78 16.177 3.954 19.234 1.00 0.00 C ATOM 1075 O PHE A 78 15.369 3.031 19.390 1.00 0.00 O ATOM 1076 CB PHE A 78 17.177 4.405 21.445 1.00 0.00 C ATOM 1077 CG PHE A 78 17.566 5.317 22.594 1.00 0.00 C ATOM 1078 CD1 PHE A 78 16.666 5.616 23.611 1.00 0.00 C ATOM 1079 CD2 PHE A 78 18.843 5.853 22.675 1.00 0.00 C ATOM 1080 CE1 PHE A 78 17.030 6.423 24.670 1.00 0.00 C ATOM 1081 CE2 PHE A 78 19.206 6.665 23.729 1.00 0.00 C ATOM 1082 CZ PHE A 78 18.301 6.950 24.728 1.00 0.00 C ATOM 0 H PHE A 78 14.828 5.010 21.748 1.00 0.00 H new ATOM 0 HA PHE A 78 16.860 5.891 19.937 1.00 0.00 H new ATOM 0 HB2 PHE A 78 16.621 3.563 21.857 1.00 0.00 H new ATOM 0 HB3 PHE A 78 18.092 4.001 21.012 1.00 0.00 H new ATOM 0 HD1 PHE A 78 15.666 5.210 23.572 1.00 0.00 H new ATOM 0 HD2 PHE A 78 19.563 5.631 21.901 1.00 0.00 H new ATOM 0 HE1 PHE A 78 16.318 6.641 25.453 1.00 0.00 H new ATOM 0 HE2 PHE A 78 20.203 7.079 23.771 1.00 0.00 H new ATOM 0 HZ PHE A 78 18.587 7.584 25.554 1.00 0.00 H new ATOM 1092 N THR A 79 16.929 4.068 18.157 1.00 0.00 N ATOM 1093 CA THR A 79 16.811 3.156 17.029 1.00 0.00 C ATOM 1094 C THR A 79 17.301 1.745 17.383 1.00 0.00 C ATOM 1095 O THR A 79 16.954 0.764 16.723 1.00 0.00 O ATOM 1096 CB THR A 79 17.647 3.671 15.889 1.00 0.00 C ATOM 1097 OG1 THR A 79 17.583 5.089 15.861 1.00 0.00 O ATOM 1098 CG2 THR A 79 17.133 3.165 14.580 1.00 0.00 C ATOM 0 H THR A 79 17.638 4.792 18.036 1.00 0.00 H new ATOM 0 HA THR A 79 15.757 3.101 16.756 1.00 0.00 H new ATOM 0 HB THR A 79 18.670 3.327 16.038 1.00 0.00 H new ATOM 0 HG1 THR A 79 18.368 5.443 15.392 1.00 0.00 H new ATOM 0 HG21 THR A 79 17.754 3.551 13.772 1.00 0.00 H new ATOM 0 HG22 THR A 79 17.165 2.075 14.573 1.00 0.00 H new ATOM 0 HG23 THR A 79 16.105 3.499 14.439 1.00 0.00 H new ATOM 1106 N SER A 80 18.076 1.651 18.448 1.00 0.00 N ATOM 1107 CA SER A 80 18.628 0.395 18.918 1.00 0.00 C ATOM 1108 C SER A 80 17.530 -0.575 19.342 1.00 0.00 C ATOM 1109 O SER A 80 17.706 -1.791 19.317 1.00 0.00 O ATOM 1110 CB SER A 80 19.577 0.688 20.072 1.00 0.00 C ATOM 1111 OG SER A 80 19.038 1.705 20.915 1.00 0.00 O ATOM 0 H SER A 80 18.343 2.454 19.017 1.00 0.00 H new ATOM 0 HA SER A 80 19.172 -0.087 18.106 1.00 0.00 H new ATOM 0 HB2 SER A 80 19.747 -0.220 20.650 1.00 0.00 H new ATOM 0 HB3 SER A 80 20.545 1.004 19.683 1.00 0.00 H new ATOM 0 HG SER A 80 19.658 1.881 21.653 1.00 0.00 H new ATOM 1117 N ALA A 81 16.394 -0.024 19.721 1.00 0.00 N ATOM 1118 CA ALA A 81 15.262 -0.820 20.124 1.00 0.00 C ATOM 1119 C ALA A 81 14.145 -0.746 19.089 1.00 0.00 C ATOM 1120 O ALA A 81 12.997 -1.094 19.359 1.00 0.00 O ATOM 1121 CB ALA A 81 14.787 -0.376 21.498 1.00 0.00 C ATOM 0 H ALA A 81 16.234 0.983 19.757 1.00 0.00 H new ATOM 0 HA ALA A 81 15.566 -1.865 20.188 1.00 0.00 H new ATOM 0 HB1 ALA A 81 13.931 -0.980 21.800 1.00 0.00 H new ATOM 0 HB2 ALA A 81 15.593 -0.503 22.220 1.00 0.00 H new ATOM 0 HB3 ALA A 81 14.495 0.674 21.461 1.00 0.00 H new ATOM 1127 N TYR A 82 14.509 -0.365 17.892 1.00 0.00 N ATOM 1128 CA TYR A 82 13.572 -0.129 16.810 1.00 0.00 C ATOM 1129 C TYR A 82 14.120 -0.540 15.459 1.00 0.00 C ATOM 1130 O TYR A 82 15.173 -1.157 15.377 1.00 0.00 O ATOM 1131 CB TYR A 82 13.235 1.341 16.728 1.00 0.00 C ATOM 1132 CG TYR A 82 12.044 1.814 17.507 1.00 0.00 C ATOM 1133 CD1 TYR A 82 12.070 1.894 18.879 1.00 0.00 C ATOM 1134 CD2 TYR A 82 10.896 2.217 16.843 1.00 0.00 C ATOM 1135 CE1 TYR A 82 10.984 2.354 19.575 1.00 0.00 C ATOM 1136 CE2 TYR A 82 9.805 2.694 17.530 1.00 0.00 C ATOM 1137 CZ TYR A 82 9.854 2.759 18.903 1.00 0.00 C ATOM 1138 OH TYR A 82 8.784 3.265 19.615 1.00 0.00 O ATOM 0 H TYR A 82 15.482 -0.205 17.631 1.00 0.00 H new ATOM 0 HA TYR A 82 12.693 -0.733 17.034 1.00 0.00 H new ATOM 0 HB2 TYR A 82 14.105 1.906 17.063 1.00 0.00 H new ATOM 0 HB3 TYR A 82 13.075 1.593 15.680 1.00 0.00 H new ATOM 0 HD1 TYR A 82 12.957 1.590 19.414 1.00 0.00 H new ATOM 0 HD2 TYR A 82 10.858 2.155 15.765 1.00 0.00 H new ATOM 0 HE1 TYR A 82 11.015 2.399 20.654 1.00 0.00 H new ATOM 0 HE2 TYR A 82 8.921 3.014 16.998 1.00 0.00 H new ATOM 0 HH TYR A 82 9.078 4.036 20.144 1.00 0.00 H new