USER MOD reduce.3.24.130724 H: found=0, std=0, add=344, rem=0, adj=15 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= 0.134 USER MOD Set 1.2: A 34 CYS SG : rot 25:sc= -6.67! USER MOD Single : A 21 LYS NZ :NH3+ -140:sc= -7.35! (180deg=-11.5!) USER MOD Single : A 22 ASN : amide:sc= -0.295 K(o=-0.3,f=-5.9!) USER MOD Single : A 24 HIS :FLIP no HD1:sc= -4.4 F(o=-6.9!,f=-4.4) USER MOD Single : A 28 TYR OH : rot -30:sc= -0.241 USER MOD Single : A 29 ASN : amide:sc= -0.0678 K(o=-0.068,f=-2.6!) USER MOD Single : A 30 MET CE :methyl -168:sc= -1.19 (180deg=-1.54!) USER MOD Single : A 32 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.0605) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0.115 USER MOD Single : A 36 ASN : amide:sc= -1.93! C(o=-1.9!,f=-2.1!) USER MOD Single : A 37 ASN : amide:sc= -0.423 K(o=-0.42,f=-3.1!) USER MOD Single : A 38 SER OG : rot -82:sc= 0.957 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 :FLIP no HE2:sc= -0.678 F(o=-2.2,f=-0.68) USER MOD Single : A 49 HIS :FLIP no HE2:sc= -6.82! C(o=-9.7!,f=-6.8!) USER MOD Single : A 54 MET CE :methyl -131:sc= -0.104 (180deg=-0.735) USER MOD Single : A 55 TYR OH : rot 180:sc= 0 USER MOD Single : A 56 THR OG1 : rot -95:sc= 1.13 USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 231 N ARG A 16 -4.749 1.771 -5.822 1.00 0.00 N ATOM 232 CA ARG A 16 -4.010 1.049 -4.798 1.00 0.00 C ATOM 233 C ARG A 16 -4.363 1.583 -3.416 1.00 0.00 C ATOM 234 O ARG A 16 -4.007 2.708 -3.066 1.00 0.00 O ATOM 235 CB ARG A 16 -2.506 1.201 -5.029 1.00 0.00 C ATOM 236 CG ARG A 16 -2.230 2.510 -5.774 1.00 0.00 C ATOM 237 CD ARG A 16 -0.904 3.106 -5.297 1.00 0.00 C ATOM 238 NE ARG A 16 -0.198 3.721 -6.416 1.00 0.00 N ATOM 239 CZ ARG A 16 -0.624 4.860 -6.955 1.00 0.00 C ATOM 240 NH1 ARG A 16 -1.676 5.458 -6.469 1.00 0.00 N ATOM 241 NH2 ARG A 16 0.014 5.382 -7.966 1.00 0.00 N ATOM 0 HA ARG A 16 -4.281 -0.005 -4.856 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -1.979 1.196 -4.075 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -2.129 0.356 -5.606 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -2.192 2.327 -6.848 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -3.041 3.217 -5.599 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -1.089 3.849 -4.521 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -0.286 2.327 -4.851 1.00 0.00 H new ATOM 0 HE ARG A 16 0.636 3.270 -6.791 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -2.172 5.052 -5.676 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -2.003 6.331 -6.882 1.00 0.00 H new ATOM 0 HH21 ARG A 16 0.840 4.917 -8.343 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -0.313 6.255 -8.379 1.00 0.00 H new ATOM 255 N ASP A 17 -5.061 0.769 -2.635 1.00 0.00 N ATOM 256 CA ASP A 17 -5.451 1.175 -1.292 1.00 0.00 C ATOM 257 C ASP A 17 -4.337 1.991 -0.651 1.00 0.00 C ATOM 258 O ASP A 17 -3.155 1.713 -0.861 1.00 0.00 O ATOM 259 CB ASP A 17 -5.748 -0.057 -0.435 1.00 0.00 C ATOM 260 CG ASP A 17 -6.449 0.361 0.852 1.00 0.00 C ATOM 261 OD1 ASP A 17 -6.969 1.464 0.889 1.00 0.00 O ATOM 262 OD2 ASP A 17 -6.458 -0.428 1.782 1.00 0.00 O ATOM 0 H ASP A 17 -5.366 -0.166 -2.905 1.00 0.00 H new ATOM 0 HA ASP A 17 -6.350 1.787 -1.358 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -6.375 -0.754 -0.991 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -4.821 -0.580 -0.201 1.00 0.00 H new ATOM 267 N TRP A 18 -4.713 3.000 0.122 1.00 0.00 N ATOM 268 CA TRP A 18 -3.726 3.846 0.777 1.00 0.00 C ATOM 269 C TRP A 18 -4.166 4.202 2.187 1.00 0.00 C ATOM 270 O TRP A 18 -5.348 4.134 2.523 1.00 0.00 O ATOM 271 CB TRP A 18 -3.510 5.125 -0.029 1.00 0.00 C ATOM 272 CG TRP A 18 -4.750 5.958 0.026 1.00 0.00 C ATOM 273 CD1 TRP A 18 -5.205 6.599 1.126 1.00 0.00 C ATOM 274 CD2 TRP A 18 -5.697 6.252 -1.042 1.00 0.00 C ATOM 275 NE1 TRP A 18 -6.373 7.266 0.803 1.00 0.00 N ATOM 276 CE2 TRP A 18 -6.717 7.084 -0.522 1.00 0.00 C ATOM 277 CE3 TRP A 18 -5.771 5.881 -2.397 1.00 0.00 C ATOM 278 CZ2 TRP A 18 -7.772 7.531 -1.316 1.00 0.00 C ATOM 279 CZ3 TRP A 18 -6.832 6.331 -3.200 1.00 0.00 C ATOM 280 CH2 TRP A 18 -7.831 7.154 -2.660 1.00 0.00 C ATOM 0 H TRP A 18 -5.684 3.251 0.310 1.00 0.00 H new ATOM 0 HA TRP A 18 -2.790 3.290 0.833 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -2.665 5.684 0.373 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -3.268 4.880 -1.063 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -4.734 6.592 2.098 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -6.914 7.824 1.463 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -5.008 5.246 -2.822 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -8.539 8.165 -0.895 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -6.879 6.042 -4.239 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -8.645 7.496 -3.282 1.00 0.00 H new ATOM 291 N ARG A 19 -3.201 4.593 2.989 1.00 0.00 N ATOM 292 CA ARG A 19 -3.469 4.942 4.374 1.00 0.00 C ATOM 293 C ARG A 19 -2.603 6.128 4.792 1.00 0.00 C ATOM 294 O ARG A 19 -1.771 6.407 4.179 1.00 0.00 O ATOM 295 CB ARG A 19 -3.175 3.733 5.262 1.00 0.00 C ATOM 296 CG ARG A 19 -3.563 4.044 6.709 1.00 0.00 C ATOM 297 CD ARG A 19 -4.395 2.890 7.274 1.00 0.00 C ATOM 298 NE ARG A 19 -3.889 1.613 6.779 1.00 0.00 N ATOM 299 CZ ARG A 19 -3.498 0.647 7.609 1.00 0.00 C ATOM 300 NH1 ARG A 19 -3.579 0.808 8.904 1.00 0.00 N ATOM 301 NH2 ARG A 19 -3.035 -0.475 7.127 1.00 0.00 N ATOM 0 H ARG A 19 -2.224 4.679 2.710 1.00 0.00 H new ATOM 0 HA ARG A 19 -4.516 5.224 4.483 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -3.730 2.865 4.906 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -2.117 3.479 5.207 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -2.668 4.191 7.313 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -4.133 4.972 6.752 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -4.359 2.906 8.363 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -5.440 3.011 6.987 1.00 0.00 H new ATOM 0 HE ARG A 19 -3.833 1.457 5.773 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -3.944 1.680 9.288 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -3.277 0.062 9.531 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -2.974 -0.610 6.118 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -2.735 -1.217 7.760 1.00 0.00 H new ATOM 315 N VAL A 20 -2.996 6.839 5.849 1.00 0.00 N ATOM 316 CA VAL A 20 -2.235 7.998 6.300 1.00 0.00 C ATOM 317 C VAL A 20 -1.497 7.678 7.591 1.00 0.00 C ATOM 318 O VAL A 20 -2.068 7.118 8.527 1.00 0.00 O ATOM 319 CB VAL A 20 -3.165 9.191 6.523 1.00 0.00 C ATOM 320 CG1 VAL A 20 -2.368 10.491 6.381 1.00 0.00 C ATOM 321 CG2 VAL A 20 -4.286 9.166 5.481 1.00 0.00 C ATOM 0 H VAL A 20 -3.828 6.634 6.402 1.00 0.00 H new ATOM 0 HA VAL A 20 -1.508 8.252 5.528 1.00 0.00 H new ATOM 0 HB VAL A 20 -3.596 9.134 7.523 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -3.030 11.343 6.540 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -1.568 10.510 7.121 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -1.938 10.547 5.381 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -4.949 10.016 5.640 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -3.855 9.223 4.481 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -4.853 8.240 5.579 1.00 0.00 H new ATOM 331 N LYS A 21 -0.221 8.028 7.635 1.00 0.00 N ATOM 332 CA LYS A 21 0.598 7.763 8.806 1.00 0.00 C ATOM 333 C LYS A 21 1.361 9.011 9.243 1.00 0.00 C ATOM 334 O LYS A 21 2.190 9.382 8.559 1.00 0.00 O ATOM 335 CB LYS A 21 1.588 6.639 8.495 1.00 0.00 C ATOM 336 CG LYS A 21 2.195 6.112 9.798 1.00 0.00 C ATOM 337 CD LYS A 21 2.097 4.585 9.823 1.00 0.00 C ATOM 338 CE LYS A 21 0.656 4.172 10.126 1.00 0.00 C ATOM 339 NZ LYS A 21 0.411 2.798 9.604 1.00 0.00 N ATOM 0 H LYS A 21 0.269 8.496 6.873 1.00 0.00 H new ATOM 0 HA LYS A 21 -0.060 7.464 9.622 1.00 0.00 H new ATOM 0 HB2 LYS A 21 1.082 5.832 7.965 1.00 0.00 H new ATOM 0 HB3 LYS A 21 2.376 7.007 7.838 1.00 0.00 H new ATOM 0 HG2 LYS A 21 3.237 6.422 9.878 1.00 0.00 H new ATOM 0 HG3 LYS A 21 1.670 6.535 10.654 1.00 0.00 H new ATOM 0 HD2 LYS A 21 2.410 4.174 8.863 1.00 0.00 H new ATOM 0 HD3 LYS A 21 2.770 4.179 10.579 1.00 0.00 H new ATOM 0 HE2 LYS A 21 0.477 4.201 11.201 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -0.039 4.876 9.668 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -0.539 2.751 9.182 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 1.123 2.569 8.881 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 0.478 2.113 10.384 1.00 0.00 H new ATOM 353 N ASN A 22 1.082 9.455 10.453 1.00 0.00 N ATOM 354 CA ASN A 22 1.744 10.628 11.010 1.00 0.00 C ATOM 355 C ASN A 22 2.307 11.539 9.918 1.00 0.00 C ATOM 356 O ASN A 22 3.470 11.423 9.533 1.00 0.00 O ATOM 357 CB ASN A 22 2.872 10.183 11.940 1.00 0.00 C ATOM 358 CG ASN A 22 2.293 9.414 13.123 1.00 0.00 C ATOM 359 OD1 ASN A 22 1.274 8.737 12.986 1.00 0.00 O ATOM 360 ND2 ASN A 22 2.885 9.477 14.283 1.00 0.00 N ATOM 0 H ASN A 22 0.399 9.022 11.075 1.00 0.00 H new ATOM 0 HA ASN A 22 1.000 11.199 11.566 1.00 0.00 H new ATOM 0 HB2 ASN A 22 3.577 9.555 11.396 1.00 0.00 H new ATOM 0 HB3 ASN A 22 3.427 11.051 12.295 1.00 0.00 H new ATOM 0 HD21 ASN A 22 2.504 8.965 15.079 1.00 0.00 H new ATOM 0 HD22 ASN A 22 3.729 10.038 14.395 1.00 0.00 H new ATOM 367 N ARG A 23 1.473 12.458 9.445 1.00 0.00 N ATOM 368 CA ARG A 23 1.880 13.416 8.418 1.00 0.00 C ATOM 369 C ARG A 23 2.366 12.713 7.153 1.00 0.00 C ATOM 370 O ARG A 23 2.662 13.366 6.151 1.00 0.00 O ATOM 371 CB ARG A 23 2.998 14.314 8.959 1.00 0.00 C ATOM 372 CG ARG A 23 2.626 15.785 8.748 1.00 0.00 C ATOM 373 CD ARG A 23 1.648 16.227 9.837 1.00 0.00 C ATOM 374 NE ARG A 23 2.290 16.176 11.146 1.00 0.00 N ATOM 375 CZ ARG A 23 3.308 16.977 11.444 1.00 0.00 C ATOM 376 NH1 ARG A 23 3.750 17.825 10.557 1.00 0.00 N ATOM 377 NH2 ARG A 23 3.865 16.915 12.623 1.00 0.00 N ATOM 0 H ARG A 23 0.507 12.562 9.756 1.00 0.00 H new ATOM 0 HA ARG A 23 1.008 14.017 8.161 1.00 0.00 H new ATOM 0 HB2 ARG A 23 3.155 14.117 10.020 1.00 0.00 H new ATOM 0 HB3 ARG A 23 3.936 14.090 8.451 1.00 0.00 H new ATOM 0 HG2 ARG A 23 3.522 16.405 8.776 1.00 0.00 H new ATOM 0 HG3 ARG A 23 2.176 15.920 7.764 1.00 0.00 H new ATOM 0 HD2 ARG A 23 1.301 17.240 9.634 1.00 0.00 H new ATOM 0 HD3 ARG A 23 0.770 15.582 9.830 1.00 0.00 H new ATOM 0 HE ARG A 23 1.952 15.514 11.845 1.00 0.00 H new ATOM 0 HH11 ARG A 23 3.314 17.873 9.636 1.00 0.00 H new ATOM 0 HH12 ARG A 23 4.531 18.440 10.784 1.00 0.00 H new ATOM 0 HH21 ARG A 23 3.519 16.252 13.316 1.00 0.00 H new ATOM 0 HH22 ARG A 23 4.646 17.530 12.851 1.00 0.00 H new ATOM 391 N HIS A 24 2.441 11.395 7.200 1.00 0.00 N ATOM 392 CA HIS A 24 2.900 10.635 6.043 1.00 0.00 C ATOM 393 C HIS A 24 1.750 9.857 5.418 1.00 0.00 C ATOM 394 O HIS A 24 0.863 9.641 5.992 1.00 0.00 O ATOM 395 CB HIS A 24 3.996 9.652 6.458 1.00 0.00 C ATOM 396 CG HIS A 24 4.949 10.324 7.409 1.00 0.00 C ATOM 397 ND1 HIS A 24 5.251 11.646 7.627 1.00 0.00 N flip ATOM 398 CD2 HIS A 24 5.731 9.606 8.300 1.00 0.00 C flip ATOM 399 CE1 HIS A 24 6.205 11.749 8.635 1.00 0.00 C flip ATOM 400 NE2 HIS A 24 6.459 10.491 9.005 1.00 0.00 N flip ATOM 0 H HIS A 24 2.194 10.831 8.014 1.00 0.00 H new ATOM 0 HA HIS A 24 3.295 11.341 5.313 1.00 0.00 H new ATOM 0 HB2 HIS A 24 3.552 8.777 6.932 1.00 0.00 H new ATOM 0 HB3 HIS A 24 4.534 9.300 5.578 1.00 0.00 H new ATOM 0 HD2 HIS A 24 5.752 8.532 8.409 1.00 0.00 H new ATOM 0 HE1 HIS A 24 6.645 12.652 9.032 1.00 0.00 H new ATOM 0 HE2 HIS A 24 7.124 10.233 9.734 1.00 0.00 H new ATOM 409 N LEU A 25 1.886 9.581 4.124 1.00 0.00 N ATOM 410 CA LEU A 25 0.867 8.827 3.407 1.00 0.00 C ATOM 411 C LEU A 25 1.407 7.456 3.058 1.00 0.00 C ATOM 412 O LEU A 25 2.484 7.343 2.479 1.00 0.00 O ATOM 413 CB LEU A 25 0.476 9.548 2.120 1.00 0.00 C ATOM 414 CG LEU A 25 -0.669 10.521 2.404 1.00 0.00 C ATOM 415 CD1 LEU A 25 -0.580 11.710 1.446 1.00 0.00 C ATOM 416 CD2 LEU A 25 -2.007 9.806 2.204 1.00 0.00 C ATOM 0 H LEU A 25 2.684 9.866 3.557 1.00 0.00 H new ATOM 0 HA LEU A 25 -0.012 8.734 4.045 1.00 0.00 H new ATOM 0 HB2 LEU A 25 1.334 10.088 1.719 1.00 0.00 H new ATOM 0 HB3 LEU A 25 0.172 8.824 1.364 1.00 0.00 H new ATOM 0 HG LEU A 25 -0.595 10.877 3.432 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -1.397 12.403 1.649 1.00 0.00 H new ATOM 0 HD12 LEU A 25 0.373 12.220 1.587 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -0.653 11.355 0.418 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.824 10.499 2.406 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -2.079 9.450 1.176 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -2.072 8.959 2.887 1.00 0.00 H new ATOM 428 N ARG A 26 0.680 6.467 3.543 1.00 0.00 N ATOM 429 CA ARG A 26 1.126 5.118 3.249 1.00 0.00 C ATOM 430 C ARG A 26 0.289 4.513 2.136 1.00 0.00 C ATOM 431 O ARG A 26 -0.938 4.445 2.229 1.00 0.00 O ATOM 432 CB ARG A 26 1.030 4.243 4.498 1.00 0.00 C ATOM 433 CG ARG A 26 1.846 2.963 4.291 1.00 0.00 C ATOM 434 CD ARG A 26 2.131 2.308 5.646 1.00 0.00 C ATOM 435 NE ARG A 26 1.009 1.466 6.047 1.00 0.00 N ATOM 436 CZ ARG A 26 0.050 1.931 6.841 1.00 0.00 C ATOM 437 NH1 ARG A 26 0.098 3.164 7.267 1.00 0.00 N ATOM 438 NH2 ARG A 26 -0.938 1.155 7.196 1.00 0.00 N ATOM 0 H ARG A 26 -0.166 6.557 4.105 1.00 0.00 H new ATOM 0 HA ARG A 26 2.166 5.165 2.925 1.00 0.00 H new ATOM 0 HB2 ARG A 26 1.402 4.788 5.366 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -0.012 3.994 4.701 1.00 0.00 H new ATOM 0 HG2 ARG A 26 1.300 2.272 3.650 1.00 0.00 H new ATOM 0 HG3 ARG A 26 2.783 3.195 3.784 1.00 0.00 H new ATOM 0 HD2 ARG A 26 3.040 1.709 5.584 1.00 0.00 H new ATOM 0 HD3 ARG A 26 2.306 3.076 6.399 1.00 0.00 H new ATOM 0 HE ARG A 26 0.960 0.504 5.712 1.00 0.00 H new ATOM 0 HH11 ARG A 26 0.871 3.769 6.990 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -0.637 3.522 7.876 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -0.974 0.191 6.864 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -1.674 1.512 7.805 1.00 0.00 H new ATOM 452 N ILE A 27 0.948 4.020 0.948 1.00 0.00 N ATOM 453 CA ILE A 27 0.262 3.415 -0.182 1.00 0.00 C ATOM 454 C ILE A 27 0.541 1.916 -0.202 1.00 0.00 C ATOM 455 O ILE A 27 1.509 1.448 0.390 1.00 0.00 O ATOM 456 CB ILE A 27 0.721 4.075 -1.494 1.00 0.00 C ATOM 457 CG1 ILE A 27 -0.421 4.924 -2.062 1.00 0.00 C ATOM 458 CG2 ILE A 27 1.113 3.012 -2.524 1.00 0.00 C ATOM 459 CD1 ILE A 27 -0.627 6.162 -1.186 1.00 0.00 C ATOM 0 H ILE A 27 1.959 4.066 0.823 1.00 0.00 H new ATOM 0 HA ILE A 27 -0.812 3.570 -0.082 1.00 0.00 H new ATOM 0 HB ILE A 27 1.588 4.701 -1.284 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -0.191 5.224 -3.084 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -1.339 4.337 -2.101 1.00 0.00 H new ATOM 0 HG21 ILE A 27 1.435 3.499 -3.445 1.00 0.00 H new ATOM 0 HG22 ILE A 27 1.929 2.407 -2.129 1.00 0.00 H new ATOM 0 HG23 ILE A 27 0.255 2.373 -2.732 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -1.440 6.764 -1.592 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -0.877 5.852 -0.171 1.00 0.00 H new ATOM 0 HD13 ILE A 27 0.289 6.753 -1.170 1.00 0.00 H new ATOM 471 N TYR A 28 -0.351 1.128 -1.015 1.00 0.00 N ATOM 472 CA TYR A 28 -0.188 -0.316 -1.093 1.00 0.00 C ATOM 473 C TYR A 28 -0.029 -0.766 -2.541 1.00 0.00 C ATOM 474 O TYR A 28 -0.379 -0.039 -3.466 1.00 0.00 O ATOM 475 CB TYR A 28 -1.400 -1.000 -0.468 1.00 0.00 C ATOM 476 CG TYR A 28 -1.341 -0.842 1.032 1.00 0.00 C ATOM 477 CD1 TYR A 28 -0.329 -1.477 1.760 1.00 0.00 C ATOM 478 CD2 TYR A 28 -2.292 -0.056 1.694 1.00 0.00 C ATOM 479 CE1 TYR A 28 -0.267 -1.329 3.150 1.00 0.00 C ATOM 480 CE2 TYR A 28 -2.231 0.093 3.085 1.00 0.00 C ATOM 481 CZ TYR A 28 -1.218 -0.544 3.814 1.00 0.00 C ATOM 482 OH TYR A 28 -1.155 -0.397 5.185 1.00 0.00 O ATOM 0 H TYR A 28 -1.121 1.507 -1.566 1.00 0.00 H new ATOM 0 HA TYR A 28 0.713 -0.595 -0.547 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -2.320 -0.562 -0.856 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -1.413 -2.057 -0.734 1.00 0.00 H new ATOM 0 HD1 TYR A 28 0.405 -2.082 1.249 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -3.072 0.435 1.132 1.00 0.00 H new ATOM 0 HE1 TYR A 28 0.514 -1.820 3.711 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -2.965 0.699 3.596 1.00 0.00 H new ATOM 0 HH TYR A 28 -0.763 -1.202 5.583 1.00 0.00 H new ATOM 492 N ASN A 29 0.529 -1.930 -2.592 1.00 0.00 N ATOM 493 CA ASN A 29 0.731 -2.451 -3.940 1.00 0.00 C ATOM 494 C ASN A 29 -0.546 -3.091 -4.475 1.00 0.00 C ATOM 495 O ASN A 29 -0.618 -3.457 -5.648 1.00 0.00 O ATOM 496 CB ASN A 29 1.857 -3.486 -3.941 1.00 0.00 C ATOM 497 CG ASN A 29 3.193 -2.809 -3.660 1.00 0.00 C ATOM 498 OD1 ASN A 29 3.232 -1.631 -3.306 1.00 0.00 O ATOM 499 ND2 ASN A 29 4.298 -3.491 -3.796 1.00 0.00 N ATOM 0 H ASN A 29 0.835 -2.508 -1.809 1.00 0.00 H new ATOM 0 HA ASN A 29 1.001 -1.616 -4.586 1.00 0.00 H new ATOM 0 HB2 ASN A 29 1.661 -4.248 -3.187 1.00 0.00 H new ATOM 0 HB3 ASN A 29 1.894 -3.994 -4.905 1.00 0.00 H new ATOM 0 HD21 ASN A 29 5.197 -3.048 -3.609 1.00 0.00 H new ATOM 0 HD22 ASN A 29 4.262 -4.467 -4.090 1.00 0.00 H new ATOM 506 N MET A 30 -1.551 -3.228 -3.613 1.00 0.00 N ATOM 507 CA MET A 30 -2.812 -3.834 -4.027 1.00 0.00 C ATOM 508 C MET A 30 -3.995 -3.225 -3.276 1.00 0.00 C ATOM 509 O MET A 30 -3.874 -2.820 -2.121 1.00 0.00 O ATOM 510 CB MET A 30 -2.773 -5.343 -3.773 1.00 0.00 C ATOM 511 CG MET A 30 -2.271 -6.062 -5.027 1.00 0.00 C ATOM 512 SD MET A 30 -1.234 -7.464 -4.543 1.00 0.00 S ATOM 513 CE MET A 30 0.125 -6.505 -3.831 1.00 0.00 C ATOM 0 H MET A 30 -1.518 -2.932 -2.637 1.00 0.00 H new ATOM 0 HA MET A 30 -2.943 -3.640 -5.092 1.00 0.00 H new ATOM 0 HB2 MET A 30 -2.119 -5.563 -2.929 1.00 0.00 H new ATOM 0 HB3 MET A 30 -3.767 -5.703 -3.508 1.00 0.00 H new ATOM 0 HG2 MET A 30 -3.115 -6.409 -5.623 1.00 0.00 H new ATOM 0 HG3 MET A 30 -1.702 -5.373 -5.651 1.00 0.00 H new ATOM 0 HE1 MET A 30 0.980 -7.159 -3.658 1.00 0.00 H new ATOM 0 HE2 MET A 30 0.410 -5.710 -4.521 1.00 0.00 H new ATOM 0 HE3 MET A 30 -0.195 -6.067 -2.885 1.00 0.00 H new ATOM 523 N CYS A 31 -5.141 -3.177 -3.950 1.00 0.00 N ATOM 524 CA CYS A 31 -6.361 -2.631 -3.359 1.00 0.00 C ATOM 525 C CYS A 31 -6.835 -3.501 -2.199 1.00 0.00 C ATOM 526 O CYS A 31 -6.346 -4.611 -2.001 1.00 0.00 O ATOM 527 CB CYS A 31 -7.466 -2.569 -4.416 1.00 0.00 C ATOM 528 SG CYS A 31 -6.765 -2.034 -5.996 1.00 0.00 S ATOM 0 H CYS A 31 -5.251 -3.510 -4.908 1.00 0.00 H new ATOM 0 HA CYS A 31 -6.142 -1.630 -2.988 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -7.933 -3.548 -4.527 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -8.247 -1.877 -4.100 1.00 0.00 H new ATOM 0 HG CYS A 31 -7.705 -1.984 -6.893 1.00 0.00 H new ATOM 533 N LYS A 32 -7.805 -2.990 -1.446 1.00 0.00 N ATOM 534 CA LYS A 32 -8.353 -3.730 -0.314 1.00 0.00 C ATOM 535 C LYS A 32 -8.830 -5.106 -0.760 1.00 0.00 C ATOM 536 O LYS A 32 -8.618 -6.104 -0.071 1.00 0.00 O ATOM 537 CB LYS A 32 -9.529 -2.960 0.289 1.00 0.00 C ATOM 538 CG LYS A 32 -9.452 -3.016 1.816 1.00 0.00 C ATOM 539 CD LYS A 32 -10.571 -2.161 2.416 1.00 0.00 C ATOM 540 CE LYS A 32 -11.269 -2.943 3.530 1.00 0.00 C ATOM 541 NZ LYS A 32 -10.319 -3.151 4.659 1.00 0.00 N ATOM 0 H LYS A 32 -8.225 -2.073 -1.598 1.00 0.00 H new ATOM 0 HA LYS A 32 -7.569 -3.849 0.434 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -9.509 -1.924 -0.048 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -10.471 -3.389 -0.053 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -9.545 -4.047 2.158 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -8.482 -2.654 2.155 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -10.161 -1.232 2.811 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -11.290 -1.889 1.643 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -12.148 -2.399 3.875 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -11.617 -3.904 3.152 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -10.836 -3.513 5.486 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -9.591 -3.838 4.378 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -9.866 -2.247 4.903 1.00 0.00 H new ATOM 555 N THR A 33 -9.474 -5.148 -1.918 1.00 0.00 N ATOM 556 CA THR A 33 -9.981 -6.402 -2.458 1.00 0.00 C ATOM 557 C THR A 33 -8.828 -7.348 -2.773 1.00 0.00 C ATOM 558 O THR A 33 -8.640 -8.360 -2.099 1.00 0.00 O ATOM 559 CB THR A 33 -10.787 -6.131 -3.729 1.00 0.00 C ATOM 560 OG1 THR A 33 -11.228 -4.781 -3.727 1.00 0.00 O ATOM 561 CG2 THR A 33 -11.996 -7.066 -3.774 1.00 0.00 C ATOM 0 H THR A 33 -9.657 -4.331 -2.500 1.00 0.00 H new ATOM 0 HA THR A 33 -10.626 -6.868 -1.713 1.00 0.00 H new ATOM 0 HB THR A 33 -10.161 -6.307 -4.604 1.00 0.00 H new ATOM 0 HG1 THR A 33 -11.743 -4.604 -4.541 1.00 0.00 H new ATOM 0 HG21 THR A 33 -12.571 -6.874 -4.680 1.00 0.00 H new ATOM 0 HG22 THR A 33 -11.655 -8.101 -3.774 1.00 0.00 H new ATOM 0 HG23 THR A 33 -12.624 -6.890 -2.901 1.00 0.00 H new ATOM 569 N CYS A 34 -8.054 -7.005 -3.796 1.00 0.00 N ATOM 570 CA CYS A 34 -6.915 -7.826 -4.185 1.00 0.00 C ATOM 571 C CYS A 34 -5.988 -8.034 -2.994 1.00 0.00 C ATOM 572 O CYS A 34 -5.288 -9.043 -2.906 1.00 0.00 O ATOM 573 CB CYS A 34 -6.148 -7.161 -5.329 1.00 0.00 C ATOM 574 SG CYS A 34 -5.905 -5.408 -4.956 1.00 0.00 S ATOM 0 H CYS A 34 -8.193 -6.171 -4.367 1.00 0.00 H new ATOM 0 HA CYS A 34 -7.284 -8.794 -4.523 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -5.184 -7.651 -5.468 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -6.699 -7.272 -6.263 1.00 0.00 H new ATOM 0 HG CYS A 34 -5.931 -5.231 -3.668 1.00 0.00 H new ATOM 579 N PHE A 35 -5.996 -7.074 -2.076 1.00 0.00 N ATOM 580 CA PHE A 35 -5.157 -7.165 -0.889 1.00 0.00 C ATOM 581 C PHE A 35 -5.493 -8.441 -0.138 1.00 0.00 C ATOM 582 O PHE A 35 -4.607 -9.207 0.238 1.00 0.00 O ATOM 583 CB PHE A 35 -5.385 -5.951 0.015 1.00 0.00 C ATOM 584 CG PHE A 35 -4.799 -6.221 1.379 1.00 0.00 C ATOM 585 CD1 PHE A 35 -3.488 -6.700 1.496 1.00 0.00 C ATOM 586 CD2 PHE A 35 -5.566 -5.990 2.528 1.00 0.00 C ATOM 587 CE1 PHE A 35 -2.944 -6.951 2.761 1.00 0.00 C ATOM 588 CE2 PHE A 35 -5.020 -6.242 3.794 1.00 0.00 C ATOM 589 CZ PHE A 35 -3.710 -6.722 3.910 1.00 0.00 C ATOM 0 H PHE A 35 -6.569 -6.232 -2.130 1.00 0.00 H new ATOM 0 HA PHE A 35 -4.109 -7.182 -1.188 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -4.922 -5.067 -0.423 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -6.452 -5.743 0.100 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -2.897 -6.876 0.610 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -6.576 -5.618 2.439 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -1.933 -7.321 2.851 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -5.610 -6.066 4.681 1.00 0.00 H new ATOM 0 HZ PHE A 35 -3.290 -6.916 4.886 1.00 0.00 H new ATOM 599 N ASN A 36 -6.785 -8.674 0.045 1.00 0.00 N ATOM 600 CA ASN A 36 -7.248 -9.874 0.716 1.00 0.00 C ATOM 601 C ASN A 36 -6.904 -11.075 -0.145 1.00 0.00 C ATOM 602 O ASN A 36 -6.466 -12.115 0.347 1.00 0.00 O ATOM 603 CB ASN A 36 -8.759 -9.804 0.918 1.00 0.00 C ATOM 604 CG ASN A 36 -9.093 -8.763 1.981 1.00 0.00 C ATOM 605 OD1 ASN A 36 -9.660 -9.097 3.021 1.00 0.00 O ATOM 606 ND2 ASN A 36 -8.776 -7.512 1.778 1.00 0.00 N ATOM 0 H ASN A 36 -7.528 -8.047 -0.262 1.00 0.00 H new ATOM 0 HA ASN A 36 -6.766 -9.962 1.690 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -9.249 -9.547 -0.021 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -9.140 -10.780 1.220 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -8.998 -6.809 2.483 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -8.306 -7.239 0.915 1.00 0.00 H new ATOM 613 N ASN A 37 -7.092 -10.899 -1.447 1.00 0.00 N ATOM 614 CA ASN A 37 -6.787 -11.948 -2.407 1.00 0.00 C ATOM 615 C ASN A 37 -5.288 -12.186 -2.424 1.00 0.00 C ATOM 616 O ASN A 37 -4.820 -13.316 -2.569 1.00 0.00 O ATOM 617 CB ASN A 37 -7.261 -11.538 -3.801 1.00 0.00 C ATOM 618 CG ASN A 37 -7.897 -12.727 -4.515 1.00 0.00 C ATOM 619 OD1 ASN A 37 -8.285 -13.703 -3.875 1.00 0.00 O ATOM 620 ND2 ASN A 37 -8.030 -12.701 -5.813 1.00 0.00 N ATOM 0 H ASN A 37 -7.454 -10.040 -1.860 1.00 0.00 H new ATOM 0 HA ASN A 37 -7.302 -12.864 -2.117 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -7.982 -10.724 -3.723 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -6.419 -11.163 -4.383 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -8.456 -13.491 -6.298 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -7.708 -11.891 -6.343 1.00 0.00 H new ATOM 627 N SER A 38 -4.543 -11.103 -2.251 1.00 0.00 N ATOM 628 CA SER A 38 -3.092 -11.183 -2.220 1.00 0.00 C ATOM 629 C SER A 38 -2.685 -12.153 -1.136 1.00 0.00 C ATOM 630 O SER A 38 -1.653 -12.818 -1.229 1.00 0.00 O ATOM 631 CB SER A 38 -2.484 -9.813 -1.933 1.00 0.00 C ATOM 632 OG SER A 38 -2.038 -9.773 -0.583 1.00 0.00 O ATOM 0 H SER A 38 -4.919 -10.163 -2.131 1.00 0.00 H new ATOM 0 HA SER A 38 -2.730 -11.524 -3.190 1.00 0.00 H new ATOM 0 HB2 SER A 38 -1.651 -9.623 -2.610 1.00 0.00 H new ATOM 0 HB3 SER A 38 -3.222 -9.030 -2.108 1.00 0.00 H new ATOM 0 HG SER A 38 -2.795 -9.573 0.006 1.00 0.00 H new ATOM 638 N ILE A 39 -3.525 -12.251 -0.115 1.00 0.00 N ATOM 639 CA ILE A 39 -3.257 -13.170 0.969 1.00 0.00 C ATOM 640 C ILE A 39 -3.321 -14.575 0.412 1.00 0.00 C ATOM 641 O ILE A 39 -2.641 -15.488 0.877 1.00 0.00 O ATOM 642 CB ILE A 39 -4.285 -12.999 2.091 1.00 0.00 C ATOM 643 CG1 ILE A 39 -4.534 -11.506 2.325 1.00 0.00 C ATOM 644 CG2 ILE A 39 -3.752 -13.636 3.378 1.00 0.00 C ATOM 645 CD1 ILE A 39 -5.612 -11.324 3.397 1.00 0.00 C ATOM 0 H ILE A 39 -4.385 -11.711 -0.019 1.00 0.00 H new ATOM 0 HA ILE A 39 -2.272 -12.971 1.391 1.00 0.00 H new ATOM 0 HB ILE A 39 -5.218 -13.486 1.808 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -3.611 -11.018 2.638 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -4.847 -11.030 1.396 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -4.485 -13.513 4.175 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -3.572 -14.698 3.211 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -2.819 -13.151 3.665 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -5.786 -10.261 3.561 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -6.537 -11.797 3.067 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -5.281 -11.785 4.328 1.00 0.00 H new ATOM 657 N LYS A 40 -4.136 -14.721 -0.623 1.00 0.00 N ATOM 658 CA LYS A 40 -4.281 -16.001 -1.293 1.00 0.00 C ATOM 659 C LYS A 40 -3.094 -16.224 -2.215 1.00 0.00 C ATOM 660 O LYS A 40 -2.231 -17.065 -1.963 1.00 0.00 O ATOM 661 CB LYS A 40 -5.573 -16.016 -2.115 1.00 0.00 C ATOM 662 CG LYS A 40 -6.496 -17.137 -1.625 1.00 0.00 C ATOM 663 CD LYS A 40 -6.060 -18.466 -2.247 1.00 0.00 C ATOM 664 CE LYS A 40 -7.155 -19.516 -2.034 1.00 0.00 C ATOM 665 NZ LYS A 40 -7.580 -20.066 -3.352 1.00 0.00 N ATOM 0 H LYS A 40 -4.704 -13.970 -1.015 1.00 0.00 H new ATOM 0 HA LYS A 40 -4.322 -16.794 -0.547 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -6.079 -15.054 -2.029 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -5.340 -16.161 -3.170 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -6.460 -17.203 -0.538 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -7.528 -16.917 -1.897 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -5.869 -18.335 -3.312 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -5.127 -18.802 -1.795 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -6.785 -20.318 -1.396 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -8.008 -19.069 -1.523 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -8.323 -20.779 -3.207 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -7.949 -19.297 -3.947 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -6.765 -20.507 -3.823 1.00 0.00 H new ATOM 679 N SER A 41 -3.072 -15.443 -3.286 1.00 0.00 N ATOM 680 CA SER A 41 -2.008 -15.516 -4.270 1.00 0.00 C ATOM 681 C SER A 41 -0.691 -15.019 -3.688 1.00 0.00 C ATOM 682 O SER A 41 0.336 -15.695 -3.767 1.00 0.00 O ATOM 683 CB SER A 41 -2.371 -14.678 -5.494 1.00 0.00 C ATOM 684 OG SER A 41 -3.425 -15.315 -6.205 1.00 0.00 O ATOM 0 H SER A 41 -3.787 -14.746 -3.494 1.00 0.00 H new ATOM 0 HA SER A 41 -1.888 -16.559 -4.562 1.00 0.00 H new ATOM 0 HB2 SER A 41 -2.677 -13.678 -5.186 1.00 0.00 H new ATOM 0 HB3 SER A 41 -1.501 -14.561 -6.140 1.00 0.00 H new ATOM 0 HG SER A 41 -3.661 -14.778 -6.990 1.00 0.00 H new ATOM 690 N GLY A 42 -0.732 -13.821 -3.112 1.00 0.00 N ATOM 691 CA GLY A 42 0.458 -13.219 -2.525 1.00 0.00 C ATOM 692 C GLY A 42 0.940 -14.022 -1.329 1.00 0.00 C ATOM 693 O GLY A 42 2.119 -14.356 -1.223 1.00 0.00 O ATOM 0 H GLY A 42 -1.574 -13.250 -3.040 1.00 0.00 H new ATOM 0 HA2 GLY A 42 1.249 -13.164 -3.273 1.00 0.00 H new ATOM 0 HA3 GLY A 42 0.239 -12.197 -2.217 1.00 0.00 H new ATOM 697 N ASP A 43 0.012 -14.332 -0.437 1.00 0.00 N ATOM 698 CA ASP A 43 0.336 -15.104 0.755 1.00 0.00 C ATOM 699 C ASP A 43 1.438 -14.427 1.562 1.00 0.00 C ATOM 700 O ASP A 43 1.216 -13.987 2.690 1.00 0.00 O ATOM 701 CB ASP A 43 0.783 -16.506 0.347 1.00 0.00 C ATOM 702 CG ASP A 43 1.077 -17.346 1.585 1.00 0.00 C ATOM 703 OD1 ASP A 43 0.511 -17.053 2.625 1.00 0.00 O ATOM 704 OD2 ASP A 43 1.863 -18.273 1.474 1.00 0.00 O ATOM 0 H ASP A 43 -0.969 -14.062 -0.514 1.00 0.00 H new ATOM 0 HA ASP A 43 -0.555 -15.167 1.380 1.00 0.00 H new ATOM 0 HB2 ASP A 43 0.006 -16.984 -0.250 1.00 0.00 H new ATOM 0 HB3 ASP A 43 1.673 -16.444 -0.279 1.00 0.00 H new ATOM 756 N HIS A 47 3.783 -8.368 -1.208 1.00 0.00 N ATOM 757 CA HIS A 47 3.557 -7.400 -0.144 1.00 0.00 C ATOM 758 C HIS A 47 4.537 -6.237 -0.257 1.00 0.00 C ATOM 759 O HIS A 47 5.689 -6.417 -0.653 1.00 0.00 O ATOM 760 CB HIS A 47 3.710 -8.074 1.223 1.00 0.00 C ATOM 761 CG HIS A 47 5.104 -8.622 1.366 1.00 0.00 C ATOM 762 ND1 HIS A 47 6.328 -8.007 1.457 1.00 0.00 N flip ATOM 763 CD2 HIS A 47 5.358 -9.983 1.439 1.00 0.00 C flip ATOM 764 CE1 HIS A 47 7.327 -8.969 1.584 1.00 0.00 C flip ATOM 765 NE2 HIS A 47 6.688 -10.141 1.568 1.00 0.00 N flip ATOM 0 HA HIS A 47 2.543 -7.013 -0.243 1.00 0.00 H new ATOM 0 HB2 HIS A 47 3.508 -7.356 2.018 1.00 0.00 H new ATOM 0 HB3 HIS A 47 2.981 -8.877 1.327 1.00 0.00 H new ATOM 0 HD1 HIS A 47 6.482 -6.999 1.435 1.00 0.00 H new ATOM 0 HD2 HIS A 47 4.622 -10.773 1.400 1.00 0.00 H new ATOM 0 HE1 HIS A 47 8.390 -8.803 1.676 1.00 0.00 H new ATOM 774 N GLY A 48 4.068 -5.045 0.093 1.00 0.00 N ATOM 775 CA GLY A 48 4.905 -3.853 0.030 1.00 0.00 C ATOM 776 C GLY A 48 4.047 -2.593 0.032 1.00 0.00 C ATOM 777 O GLY A 48 2.960 -2.571 -0.545 1.00 0.00 O ATOM 0 H GLY A 48 3.117 -4.878 0.422 1.00 0.00 H new ATOM 0 HA2 GLY A 48 5.587 -3.836 0.880 1.00 0.00 H new ATOM 0 HA3 GLY A 48 5.518 -3.880 -0.871 1.00 0.00 H new ATOM 781 N HIS A 49 4.540 -1.544 0.683 1.00 0.00 N ATOM 782 CA HIS A 49 3.802 -0.288 0.746 1.00 0.00 C ATOM 783 C HIS A 49 4.754 0.897 0.607 1.00 0.00 C ATOM 784 O HIS A 49 5.939 0.795 0.923 1.00 0.00 O ATOM 785 CB HIS A 49 3.032 -0.189 2.065 1.00 0.00 C ATOM 786 CG HIS A 49 3.970 -0.420 3.216 1.00 0.00 C ATOM 787 ND1 HIS A 49 5.106 0.238 3.617 1.00 0.00 N flip ATOM 788 CD2 HIS A 49 3.785 -1.445 4.128 1.00 0.00 C flip ATOM 789 CE1 HIS A 49 5.620 -0.369 4.759 1.00 0.00 C flip ATOM 790 NE2 HIS A 49 4.786 -1.377 5.025 1.00 0.00 N flip ATOM 0 H HIS A 49 5.437 -1.538 1.169 1.00 0.00 H new ATOM 0 HA HIS A 49 3.091 -0.265 -0.080 1.00 0.00 H new ATOM 0 HB2 HIS A 49 2.567 0.793 2.153 1.00 0.00 H new ATOM 0 HB3 HIS A 49 2.228 -0.925 2.085 1.00 0.00 H new ATOM 0 HD1 HIS A 49 5.512 1.049 3.149 1.00 0.00 H new ATOM 0 HD2 HIS A 49 2.983 -2.168 4.121 1.00 0.00 H new ATOM 0 HE1 HIS A 49 6.504 -0.086 5.311 1.00 0.00 H new ATOM 799 N VAL A 50 4.225 2.017 0.127 1.00 0.00 N ATOM 800 CA VAL A 50 5.032 3.217 -0.062 1.00 0.00 C ATOM 801 C VAL A 50 4.612 4.303 0.928 1.00 0.00 C ATOM 802 O VAL A 50 3.423 4.567 1.100 1.00 0.00 O ATOM 803 CB VAL A 50 4.869 3.715 -1.508 1.00 0.00 C ATOM 804 CG1 VAL A 50 4.561 5.217 -1.531 1.00 0.00 C ATOM 805 CG2 VAL A 50 6.163 3.455 -2.282 1.00 0.00 C ATOM 0 H VAL A 50 3.245 2.119 -0.137 1.00 0.00 H new ATOM 0 HA VAL A 50 6.080 2.980 0.121 1.00 0.00 H new ATOM 0 HB VAL A 50 4.040 3.179 -1.971 1.00 0.00 H new ATOM 0 HG11 VAL A 50 4.449 5.550 -2.563 1.00 0.00 H new ATOM 0 HG12 VAL A 50 3.636 5.407 -0.986 1.00 0.00 H new ATOM 0 HG13 VAL A 50 5.378 5.763 -1.060 1.00 0.00 H new ATOM 0 HG21 VAL A 50 6.051 3.807 -3.307 1.00 0.00 H new ATOM 0 HG22 VAL A 50 6.986 3.987 -1.804 1.00 0.00 H new ATOM 0 HG23 VAL A 50 6.376 2.386 -2.287 1.00 0.00 H new ATOM 815 N ASP A 51 5.592 4.938 1.569 1.00 0.00 N ATOM 816 CA ASP A 51 5.293 5.997 2.526 1.00 0.00 C ATOM 817 C ASP A 51 5.861 7.326 2.048 1.00 0.00 C ATOM 818 O ASP A 51 7.022 7.410 1.646 1.00 0.00 O ATOM 819 CB ASP A 51 5.868 5.667 3.905 1.00 0.00 C ATOM 820 CG ASP A 51 5.661 4.190 4.217 1.00 0.00 C ATOM 821 OD1 ASP A 51 5.286 3.461 3.313 1.00 0.00 O ATOM 822 OD2 ASP A 51 5.878 3.809 5.356 1.00 0.00 O ATOM 0 H ASP A 51 6.585 4.740 1.445 1.00 0.00 H new ATOM 0 HA ASP A 51 4.209 6.075 2.604 1.00 0.00 H new ATOM 0 HB2 ASP A 51 6.931 5.907 3.932 1.00 0.00 H new ATOM 0 HB3 ASP A 51 5.384 6.279 4.666 1.00 0.00 H new ATOM 827 N TRP A 52 5.038 8.363 2.107 1.00 0.00 N ATOM 828 CA TRP A 52 5.465 9.691 1.692 1.00 0.00 C ATOM 829 C TRP A 52 5.562 10.603 2.907 1.00 0.00 C ATOM 830 O TRP A 52 4.701 10.565 3.785 1.00 0.00 O ATOM 831 CB TRP A 52 4.463 10.274 0.692 1.00 0.00 C ATOM 832 CG TRP A 52 5.055 10.276 -0.680 1.00 0.00 C ATOM 833 CD1 TRP A 52 5.766 9.260 -1.223 1.00 0.00 C ATOM 834 CD2 TRP A 52 4.999 11.323 -1.691 1.00 0.00 C ATOM 835 NE1 TRP A 52 6.147 9.617 -2.504 1.00 0.00 N ATOM 836 CE2 TRP A 52 5.698 10.879 -2.838 1.00 0.00 C ATOM 837 CE3 TRP A 52 4.414 12.601 -1.724 1.00 0.00 C ATOM 838 CZ2 TRP A 52 5.814 11.677 -3.977 1.00 0.00 C ATOM 839 CZ3 TRP A 52 4.528 13.407 -2.869 1.00 0.00 C ATOM 840 CH2 TRP A 52 5.225 12.944 -3.994 1.00 0.00 C ATOM 0 H TRP A 52 4.074 8.311 2.437 1.00 0.00 H new ATOM 0 HA TRP A 52 6.443 9.616 1.216 1.00 0.00 H new ATOM 0 HB2 TRP A 52 3.545 9.687 0.700 1.00 0.00 H new ATOM 0 HB3 TRP A 52 4.195 11.290 0.983 1.00 0.00 H new ATOM 0 HD1 TRP A 52 5.998 8.324 -0.736 1.00 0.00 H new ATOM 0 HE1 TRP A 52 6.693 9.021 -3.126 1.00 0.00 H new ATOM 0 HE3 TRP A 52 3.873 12.966 -0.863 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 6.355 11.318 -4.840 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 4.077 14.388 -2.883 1.00 0.00 H new ATOM 0 HH2 TRP A 52 5.307 13.566 -4.873 1.00 0.00 H new ATOM 851 N LEU A 53 6.409 11.378 3.041 1.00 0.00 N ATOM 852 CA LEU A 53 6.586 12.286 4.167 1.00 0.00 C ATOM 853 C LEU A 53 6.325 13.724 3.736 1.00 0.00 C ATOM 854 O LEU A 53 6.363 14.044 2.547 1.00 0.00 O ATOM 855 CB LEU A 53 8.005 12.168 4.730 1.00 0.00 C ATOM 856 CG LEU A 53 8.076 10.994 5.709 1.00 0.00 C ATOM 857 CD1 LEU A 53 8.119 9.677 4.930 1.00 0.00 C ATOM 858 CD2 LEU A 53 9.340 11.121 6.563 1.00 0.00 C ATOM 0 H LEU A 53 7.140 11.492 2.339 1.00 0.00 H new ATOM 0 HA LEU A 53 5.871 12.011 4.943 1.00 0.00 H new ATOM 0 HB2 LEU A 53 8.717 12.021 3.918 1.00 0.00 H new ATOM 0 HB3 LEU A 53 8.284 13.093 5.235 1.00 0.00 H new ATOM 0 HG LEU A 53 7.196 11.005 6.353 1.00 0.00 H new ATOM 0 HD11 LEU A 53 8.170 8.842 5.629 1.00 0.00 H new ATOM 0 HD12 LEU A 53 7.220 9.586 4.320 1.00 0.00 H new ATOM 0 HD13 LEU A 53 8.998 9.664 4.285 1.00 0.00 H new ATOM 0 HD21 LEU A 53 9.393 10.286 7.261 1.00 0.00 H new ATOM 0 HD22 LEU A 53 10.218 11.110 5.917 1.00 0.00 H new ATOM 0 HD23 LEU A 53 9.311 12.058 7.119 1.00 0.00 H new ATOM 870 N MET A 54 6.245 14.625 4.627 1.00 0.00 N ATOM 871 CA MET A 54 5.967 16.023 4.343 1.00 0.00 C ATOM 872 C MET A 54 7.125 16.659 3.581 1.00 0.00 C ATOM 873 O MET A 54 7.103 17.853 3.284 1.00 0.00 O ATOM 874 CB MET A 54 5.723 16.777 5.652 1.00 0.00 C ATOM 875 CG MET A 54 7.057 17.016 6.364 1.00 0.00 C ATOM 876 SD MET A 54 6.758 17.853 7.942 1.00 0.00 S ATOM 877 CE MET A 54 6.329 19.475 7.264 1.00 0.00 C ATOM 0 H MET A 54 6.372 14.432 5.621 1.00 0.00 H new ATOM 0 HA MET A 54 5.074 16.082 3.721 1.00 0.00 H new ATOM 0 HB2 MET A 54 5.232 17.729 5.449 1.00 0.00 H new ATOM 0 HB3 MET A 54 5.054 16.204 6.294 1.00 0.00 H new ATOM 0 HG2 MET A 54 7.566 16.067 6.534 1.00 0.00 H new ATOM 0 HG3 MET A 54 7.712 17.621 5.738 1.00 0.00 H new ATOM 0 HE1 MET A 54 6.897 20.248 7.782 1.00 0.00 H new ATOM 0 HE2 MET A 54 6.568 19.500 6.201 1.00 0.00 H new ATOM 0 HE3 MET A 54 5.263 19.656 7.400 1.00 0.00 H new ATOM 887 N TYR A 55 8.132 15.852 3.262 1.00 0.00 N ATOM 888 CA TYR A 55 9.291 16.348 2.529 1.00 0.00 C ATOM 889 C TYR A 55 10.231 15.201 2.164 1.00 0.00 C ATOM 890 O TYR A 55 11.335 15.425 1.668 1.00 0.00 O ATOM 891 CB TYR A 55 10.041 17.384 3.372 1.00 0.00 C ATOM 892 CG TYR A 55 11.025 16.681 4.276 1.00 0.00 C ATOM 893 CD1 TYR A 55 10.621 16.237 5.541 1.00 0.00 C ATOM 894 CD2 TYR A 55 12.342 16.472 3.849 1.00 0.00 C ATOM 895 CE1 TYR A 55 11.533 15.585 6.379 1.00 0.00 C ATOM 896 CE2 TYR A 55 13.254 15.819 4.686 1.00 0.00 C ATOM 897 CZ TYR A 55 12.850 15.374 5.951 1.00 0.00 C ATOM 898 OH TYR A 55 13.750 14.727 6.775 1.00 0.00 O ATOM 0 H TYR A 55 8.169 14.860 3.497 1.00 0.00 H new ATOM 0 HA TYR A 55 8.940 16.817 1.609 1.00 0.00 H new ATOM 0 HB2 TYR A 55 10.565 18.086 2.723 1.00 0.00 H new ATOM 0 HB3 TYR A 55 9.335 17.964 3.966 1.00 0.00 H new ATOM 0 HD1 TYR A 55 9.605 16.398 5.870 1.00 0.00 H new ATOM 0 HD2 TYR A 55 12.654 16.815 2.874 1.00 0.00 H new ATOM 0 HE1 TYR A 55 11.221 15.245 7.355 1.00 0.00 H new ATOM 0 HE2 TYR A 55 14.270 15.658 4.356 1.00 0.00 H new ATOM 0 HH TYR A 55 14.618 14.662 6.325 1.00 0.00 H new ATOM 908 N THR A 56 9.978 14.019 2.329 1.00 0.00 N ATOM 909 CA THR A 56 10.788 12.843 2.026 1.00 0.00 C ATOM 910 C THR A 56 9.917 11.719 1.467 1.00 0.00 C ATOM 911 O THR A 56 8.697 11.725 1.635 1.00 0.00 O ATOM 912 CB THR A 56 11.502 12.358 3.290 1.00 0.00 C ATOM 913 OG1 THR A 56 11.217 13.246 4.363 1.00 0.00 O ATOM 914 CG2 THR A 56 13.012 12.321 3.045 1.00 0.00 C ATOM 0 H THR A 56 9.084 13.744 2.735 1.00 0.00 H new ATOM 0 HA THR A 56 11.528 13.121 1.276 1.00 0.00 H new ATOM 0 HB THR A 56 11.153 11.357 3.542 1.00 0.00 H new ATOM 0 HG1 THR A 56 11.933 13.911 4.436 1.00 0.00 H new ATOM 0 HG21 THR A 56 13.518 11.975 3.946 1.00 0.00 H new ATOM 0 HG22 THR A 56 13.231 11.640 2.222 1.00 0.00 H new ATOM 0 HG23 THR A 56 13.364 13.321 2.792 1.00 0.00 H new ATOM 922 N ASP A 57 10.353 10.715 0.880 1.00 0.00 N ATOM 923 CA ASP A 57 9.622 9.592 0.305 1.00 0.00 C ATOM 924 C ASP A 57 10.284 8.270 0.685 1.00 0.00 C ATOM 925 O ASP A 57 11.499 8.118 0.564 1.00 0.00 O ATOM 926 CB ASP A 57 9.573 9.725 -1.219 1.00 0.00 C ATOM 927 CG ASP A 57 10.498 10.847 -1.677 1.00 0.00 C ATOM 928 OD1 ASP A 57 10.454 11.908 -1.075 1.00 0.00 O ATOM 929 OD2 ASP A 57 11.234 10.631 -2.625 1.00 0.00 O ATOM 0 H ASP A 57 11.358 10.598 0.748 1.00 0.00 H new ATOM 0 HA ASP A 57 8.607 9.602 0.701 1.00 0.00 H new ATOM 0 HB2 ASP A 57 9.871 8.785 -1.684 1.00 0.00 H new ATOM 0 HB3 ASP A 57 8.552 9.930 -1.541 1.00 0.00 H new ATOM 934 N ALA A 58 9.478 7.318 1.145 1.00 0.00 N ATOM 935 CA ALA A 58 10.000 6.015 1.539 1.00 0.00 C ATOM 936 C ALA A 58 9.378 4.910 0.690 1.00 0.00 C ATOM 937 O ALA A 58 8.320 5.095 0.088 1.00 0.00 O ATOM 938 CB ALA A 58 9.697 5.753 3.016 1.00 0.00 C ATOM 0 H ALA A 58 8.469 7.423 1.253 1.00 0.00 H new ATOM 0 HA ALA A 58 11.079 6.017 1.384 1.00 0.00 H new ATOM 0 HB1 ALA A 58 10.091 4.777 3.301 1.00 0.00 H new ATOM 0 HB2 ALA A 58 10.165 6.525 3.626 1.00 0.00 H new ATOM 0 HB3 ALA A 58 8.619 5.769 3.175 1.00 0.00 H new ATOM 944 N LYS A 59 10.041 3.759 0.650 1.00 0.00 N ATOM 945 CA LYS A 59 9.548 2.626 -0.119 1.00 0.00 C ATOM 946 C LYS A 59 9.781 1.336 0.649 1.00 0.00 C ATOM 947 O LYS A 59 10.828 1.155 1.269 1.00 0.00 O ATOM 948 CB LYS A 59 10.269 2.542 -1.464 1.00 0.00 C ATOM 949 CG LYS A 59 9.613 3.498 -2.463 1.00 0.00 C ATOM 950 CD LYS A 59 10.627 3.893 -3.539 1.00 0.00 C ATOM 951 CE LYS A 59 10.809 2.736 -4.524 1.00 0.00 C ATOM 952 NZ LYS A 59 12.140 2.849 -5.186 1.00 0.00 N ATOM 0 H LYS A 59 10.919 3.588 1.140 1.00 0.00 H new ATOM 0 HA LYS A 59 8.480 2.765 -0.289 1.00 0.00 H new ATOM 0 HB2 LYS A 59 11.321 2.797 -1.340 1.00 0.00 H new ATOM 0 HB3 LYS A 59 10.231 1.521 -1.844 1.00 0.00 H new ATOM 0 HG2 LYS A 59 8.747 3.021 -2.923 1.00 0.00 H new ATOM 0 HG3 LYS A 59 9.251 4.387 -1.947 1.00 0.00 H new ATOM 0 HD2 LYS A 59 10.284 4.783 -4.067 1.00 0.00 H new ATOM 0 HD3 LYS A 59 11.582 4.145 -3.078 1.00 0.00 H new ATOM 0 HE2 LYS A 59 10.732 1.783 -4.000 1.00 0.00 H new ATOM 0 HE3 LYS A 59 10.017 2.754 -5.272 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 12.263 2.062 -5.855 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 12.197 3.752 -5.699 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 12.890 2.812 -4.466 1.00 0.00 H new ATOM 966 N GLU A 60 8.810 0.437 0.600 1.00 0.00 N ATOM 967 CA GLU A 60 8.944 -0.831 1.293 1.00 0.00 C ATOM 968 C GLU A 60 8.388 -1.959 0.434 1.00 0.00 C ATOM 969 O GLU A 60 7.278 -2.443 0.657 1.00 0.00 O ATOM 970 CB GLU A 60 8.207 -0.768 2.631 1.00 0.00 C ATOM 971 CG GLU A 60 8.118 -2.168 3.247 1.00 0.00 C ATOM 972 CD GLU A 60 6.667 -2.636 3.278 1.00 0.00 C ATOM 973 OE1 GLU A 60 5.910 -2.209 2.423 1.00 0.00 O ATOM 974 OE2 GLU A 60 6.335 -3.413 4.158 1.00 0.00 O ATOM 0 H GLU A 60 7.933 0.560 0.094 1.00 0.00 H new ATOM 0 HA GLU A 60 10.000 -1.027 1.480 1.00 0.00 H new ATOM 0 HB2 GLU A 60 8.729 -0.095 3.311 1.00 0.00 H new ATOM 0 HB3 GLU A 60 7.206 -0.362 2.485 1.00 0.00 H new ATOM 0 HG2 GLU A 60 8.721 -2.867 2.668 1.00 0.00 H new ATOM 0 HG3 GLU A 60 8.526 -2.156 4.258 1.00 0.00 H new