USER MOD reduce.3.24.130724 H: found=0, std=0, add=344, rem=0, adj=13 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= 0.458 USER MOD Set 1.2: A 34 CYS SG : rot 124:sc= 0.00459 USER MOD Set 2.1: A 30 MET CE :methyl -170:sc= -0.318 (180deg=-0.484) USER MOD Set 2.2: A 38 SER OG : rot -52:sc= 0.381! USER MOD Single : A 21 LYS NZ :NH3+ -115:sc= -5.77! (180deg=-9.95!) USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=-0.031) USER MOD Single : A 24 HIS :FLIP no HD1:sc= -0.34 F(o=-1.4,f=-0.34) USER MOD Single : A 28 TYR OH : rot 30:sc= -2.14! USER MOD Single : A 29 ASN :FLIP amide:sc= -0.565 F(o=-5.3!,f=-0.57) USER MOD Single : A 32 LYS NZ :NH3+ 168:sc= 0 (180deg=-0.071) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0.0522 USER MOD Single : A 36 ASN : amide:sc= -2.13! C(o=-2.1!,f=-2.6!) USER MOD Single : A 37 ASN : amide:sc= 0 X(o=0,f=0) 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 HD1:sc= 0 X(o=0,f=-0.0057) USER MOD Single : A 49 HIS : no HD1:sc= -6.56! C(o=-6.6!,f=-11!) 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 -73:sc= -1.39! USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 231 N ARG A 16 -5.650 1.876 -4.309 1.00 0.00 N ATOM 232 CA ARG A 16 -6.944 1.885 -3.628 1.00 0.00 C ATOM 233 C ARG A 16 -6.789 1.756 -2.115 1.00 0.00 C ATOM 234 O ARG A 16 -7.309 2.581 -1.364 1.00 0.00 O ATOM 235 CB ARG A 16 -7.820 0.742 -4.152 1.00 0.00 C ATOM 236 CG ARG A 16 -8.956 1.312 -5.007 1.00 0.00 C ATOM 237 CD ARG A 16 -9.926 2.099 -4.121 1.00 0.00 C ATOM 238 NE ARG A 16 -10.280 3.364 -4.757 1.00 0.00 N ATOM 239 CZ ARG A 16 -10.622 4.426 -4.032 1.00 0.00 C ATOM 240 NH1 ARG A 16 -10.627 4.353 -2.730 1.00 0.00 N ATOM 241 NH2 ARG A 16 -10.948 5.543 -4.623 1.00 0.00 N ATOM 0 HA ARG A 16 -7.419 2.843 -3.838 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -7.218 0.052 -4.743 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -8.230 0.173 -3.317 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -8.549 1.961 -5.783 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -9.484 0.503 -5.512 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -10.825 1.510 -3.942 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -9.470 2.288 -3.149 1.00 0.00 H new ATOM 0 HE ARG A 16 -10.265 3.435 -5.774 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -10.369 3.482 -2.267 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -10.889 5.167 -2.175 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -10.941 5.602 -5.641 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -11.210 6.357 -4.067 1.00 0.00 H new ATOM 255 N ASP A 17 -6.080 0.723 -1.662 1.00 0.00 N ATOM 256 CA ASP A 17 -5.894 0.531 -0.228 1.00 0.00 C ATOM 257 C ASP A 17 -4.739 1.383 0.287 1.00 0.00 C ATOM 258 O ASP A 17 -3.573 1.105 0.009 1.00 0.00 O ATOM 259 CB ASP A 17 -5.629 -0.941 0.079 1.00 0.00 C ATOM 260 CG ASP A 17 -5.592 -1.158 1.589 1.00 0.00 C ATOM 261 OD1 ASP A 17 -6.385 -0.535 2.275 1.00 0.00 O ATOM 262 OD2 ASP A 17 -4.772 -1.943 2.035 1.00 0.00 O ATOM 0 H ASP A 17 -5.635 0.021 -2.253 1.00 0.00 H new ATOM 0 HA ASP A 17 -6.808 0.842 0.277 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -6.407 -1.560 -0.367 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -4.682 -1.249 -0.365 1.00 0.00 H new ATOM 267 N TRP A 18 -5.077 2.422 1.045 1.00 0.00 N ATOM 268 CA TRP A 18 -4.070 3.314 1.604 1.00 0.00 C ATOM 269 C TRP A 18 -4.445 3.702 3.027 1.00 0.00 C ATOM 270 O TRP A 18 -5.600 3.576 3.432 1.00 0.00 O ATOM 271 CB TRP A 18 -3.943 4.574 0.748 1.00 0.00 C ATOM 272 CG TRP A 18 -5.235 4.824 0.035 1.00 0.00 C ATOM 273 CD1 TRP A 18 -6.465 4.632 0.567 1.00 0.00 C ATOM 274 CD2 TRP A 18 -5.446 5.305 -1.325 1.00 0.00 C ATOM 275 NE1 TRP A 18 -7.417 4.964 -0.381 1.00 0.00 N ATOM 276 CE2 TRP A 18 -6.839 5.384 -1.562 1.00 0.00 C ATOM 277 CE3 TRP A 18 -4.575 5.675 -2.364 1.00 0.00 C ATOM 278 CZ2 TRP A 18 -7.348 5.816 -2.787 1.00 0.00 C ATOM 279 CZ3 TRP A 18 -5.084 6.110 -3.599 1.00 0.00 C ATOM 280 CH2 TRP A 18 -6.469 6.180 -3.810 1.00 0.00 C ATOM 0 H TRP A 18 -6.038 2.665 1.285 1.00 0.00 H new ATOM 0 HA TRP A 18 -3.114 2.791 1.614 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -3.690 5.429 1.375 1.00 0.00 H new ATOM 0 HB3 TRP A 18 -3.134 4.457 0.027 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -6.670 4.278 1.567 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -8.423 4.905 -0.226 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -3.507 5.625 -2.212 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -8.415 5.869 -2.944 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -4.405 6.392 -4.390 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -6.855 6.515 -4.761 1.00 0.00 H new ATOM 291 N ARG A 19 -3.459 4.159 3.785 1.00 0.00 N ATOM 292 CA ARG A 19 -3.694 4.548 5.166 1.00 0.00 C ATOM 293 C ARG A 19 -2.892 5.797 5.517 1.00 0.00 C ATOM 294 O ARG A 19 -1.933 6.142 4.828 1.00 0.00 O ATOM 295 CB ARG A 19 -3.299 3.397 6.086 1.00 0.00 C ATOM 296 CG ARG A 19 -3.695 3.723 7.526 1.00 0.00 C ATOM 297 CD ARG A 19 -4.316 2.485 8.171 1.00 0.00 C ATOM 298 NE ARG A 19 -3.677 1.275 7.660 1.00 0.00 N ATOM 299 CZ ARG A 19 -2.708 0.669 8.341 1.00 0.00 C ATOM 300 NH1 ARG A 19 -2.302 1.162 9.480 1.00 0.00 N ATOM 301 NH2 ARG A 19 -2.158 -0.418 7.869 1.00 0.00 N ATOM 0 H ARG A 19 -2.495 4.269 3.469 1.00 0.00 H new ATOM 0 HA ARG A 19 -4.752 4.775 5.296 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -3.789 2.478 5.764 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -2.225 3.224 6.025 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -2.820 4.042 8.093 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -4.405 4.550 7.542 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -4.203 2.535 9.254 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -5.386 2.456 7.963 1.00 0.00 H new ATOM 0 HE ARG A 19 -3.979 0.888 6.766 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -2.728 2.012 9.848 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -1.559 0.697 10.001 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -2.471 -0.803 6.978 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -1.415 -0.882 8.392 1.00 0.00 H new ATOM 315 N VAL A 20 -3.287 6.471 6.592 1.00 0.00 N ATOM 316 CA VAL A 20 -2.588 7.678 7.017 1.00 0.00 C ATOM 317 C VAL A 20 -1.793 7.403 8.285 1.00 0.00 C ATOM 318 O VAL A 20 -2.327 6.892 9.269 1.00 0.00 O ATOM 319 CB VAL A 20 -3.588 8.812 7.266 1.00 0.00 C ATOM 320 CG1 VAL A 20 -4.938 8.228 7.689 1.00 0.00 C ATOM 321 CG2 VAL A 20 -3.065 9.736 8.372 1.00 0.00 C ATOM 0 H VAL A 20 -4.078 6.206 7.179 1.00 0.00 H new ATOM 0 HA VAL A 20 -1.903 7.980 6.225 1.00 0.00 H new ATOM 0 HB VAL A 20 -3.711 9.384 6.346 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -5.646 9.038 7.865 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -5.318 7.580 6.899 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -4.813 7.650 8.605 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -3.781 10.540 8.544 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -2.933 9.165 9.291 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -2.108 10.161 8.069 1.00 0.00 H new ATOM 331 N LYS A 21 -0.511 7.738 8.246 1.00 0.00 N ATOM 332 CA LYS A 21 0.356 7.516 9.389 1.00 0.00 C ATOM 333 C LYS A 21 1.133 8.785 9.732 1.00 0.00 C ATOM 334 O LYS A 21 2.141 9.099 9.100 1.00 0.00 O ATOM 335 CB LYS A 21 1.331 6.380 9.075 1.00 0.00 C ATOM 336 CG LYS A 21 1.958 5.857 10.370 1.00 0.00 C ATOM 337 CD LYS A 21 2.318 4.379 10.200 1.00 0.00 C ATOM 338 CE LYS A 21 1.237 3.505 10.841 1.00 0.00 C ATOM 339 NZ LYS A 21 1.668 2.077 10.808 1.00 0.00 N ATOM 0 H LYS A 21 -0.053 8.162 7.439 1.00 0.00 H new ATOM 0 HA LYS A 21 -0.258 7.246 10.248 1.00 0.00 H new ATOM 0 HB2 LYS A 21 0.809 5.573 8.562 1.00 0.00 H new ATOM 0 HB3 LYS A 21 2.111 6.734 8.401 1.00 0.00 H new ATOM 0 HG2 LYS A 21 2.850 6.434 10.614 1.00 0.00 H new ATOM 0 HG3 LYS A 21 1.262 5.980 11.200 1.00 0.00 H new ATOM 0 HD2 LYS A 21 2.413 4.138 9.141 1.00 0.00 H new ATOM 0 HD3 LYS A 21 3.284 4.175 10.661 1.00 0.00 H new ATOM 0 HE2 LYS A 21 1.063 3.820 11.870 1.00 0.00 H new ATOM 0 HE3 LYS A 21 0.294 3.624 10.307 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 1.026 1.535 10.195 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 2.637 2.015 10.435 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 1.642 1.684 11.771 1.00 0.00 H new ATOM 353 N ASN A 22 0.653 9.508 10.739 1.00 0.00 N ATOM 354 CA ASN A 22 1.303 10.740 11.167 1.00 0.00 C ATOM 355 C ASN A 22 1.312 11.775 10.043 1.00 0.00 C ATOM 356 O ASN A 22 0.257 12.202 9.575 1.00 0.00 O ATOM 357 CB ASN A 22 2.736 10.448 11.614 1.00 0.00 C ATOM 358 CG ASN A 22 2.727 9.813 13.001 1.00 0.00 C ATOM 359 OD1 ASN A 22 2.337 10.455 13.974 1.00 0.00 O ATOM 360 ND2 ASN A 22 3.134 8.582 13.149 1.00 0.00 N ATOM 0 H ASN A 22 -0.181 9.262 11.272 1.00 0.00 H new ATOM 0 HA ASN A 22 0.738 11.148 12.005 1.00 0.00 H new ATOM 0 HB2 ASN A 22 3.220 9.780 10.902 1.00 0.00 H new ATOM 0 HB3 ASN A 22 3.316 11.370 11.630 1.00 0.00 H new ATOM 0 HD21 ASN A 22 3.129 8.151 14.073 1.00 0.00 H new ATOM 0 HD22 ASN A 22 3.457 8.051 12.340 1.00 0.00 H new ATOM 367 N ARG A 23 2.507 12.184 9.625 1.00 0.00 N ATOM 368 CA ARG A 23 2.637 13.181 8.567 1.00 0.00 C ATOM 369 C ARG A 23 2.824 12.521 7.203 1.00 0.00 C ATOM 370 O ARG A 23 2.855 13.200 6.176 1.00 0.00 O ATOM 371 CB ARG A 23 3.832 14.091 8.862 1.00 0.00 C ATOM 372 CG ARG A 23 3.399 15.556 8.774 1.00 0.00 C ATOM 373 CD ARG A 23 4.633 16.445 8.607 1.00 0.00 C ATOM 374 NE ARG A 23 4.241 17.850 8.559 1.00 0.00 N ATOM 375 CZ ARG A 23 5.124 18.819 8.781 1.00 0.00 C ATOM 376 NH1 ARG A 23 6.363 18.520 9.063 1.00 0.00 N ATOM 377 NH2 ARG A 23 4.752 20.068 8.723 1.00 0.00 N ATOM 0 H ARG A 23 3.393 11.843 9.999 1.00 0.00 H new ATOM 0 HA ARG A 23 1.719 13.768 8.540 1.00 0.00 H new ATOM 0 HB2 ARG A 23 4.227 13.878 9.855 1.00 0.00 H new ATOM 0 HB3 ARG A 23 4.634 13.896 8.151 1.00 0.00 H new ATOM 0 HG2 ARG A 23 2.721 15.696 7.932 1.00 0.00 H new ATOM 0 HG3 ARG A 23 2.853 15.839 9.674 1.00 0.00 H new ATOM 0 HD2 ARG A 23 5.323 16.281 9.435 1.00 0.00 H new ATOM 0 HD3 ARG A 23 5.162 16.176 7.693 1.00 0.00 H new ATOM 0 HE ARG A 23 3.272 18.093 8.351 1.00 0.00 H new ATOM 0 HH11 ARG A 23 6.653 17.543 9.113 1.00 0.00 H new ATOM 0 HH12 ARG A 23 7.041 19.263 9.233 1.00 0.00 H new ATOM 0 HH21 ARG A 23 3.783 20.302 8.507 1.00 0.00 H new ATOM 0 HH22 ARG A 23 5.430 20.811 8.893 1.00 0.00 H new ATOM 391 N HIS A 24 2.952 11.198 7.195 1.00 0.00 N ATOM 392 CA HIS A 24 3.139 10.468 5.946 1.00 0.00 C ATOM 393 C HIS A 24 1.895 9.663 5.595 1.00 0.00 C ATOM 394 O HIS A 24 1.078 9.348 6.459 1.00 0.00 O ATOM 395 CB HIS A 24 4.332 9.513 6.065 1.00 0.00 C ATOM 396 CG HIS A 24 5.485 10.217 6.722 1.00 0.00 C ATOM 397 ND1 HIS A 24 5.920 11.519 6.668 1.00 0.00 N flip ATOM 398 CD2 HIS A 24 6.362 9.560 7.571 1.00 0.00 C flip ATOM 399 CE1 HIS A 24 7.047 11.670 7.471 1.00 0.00 C flip ATOM 400 NE2 HIS A 24 7.270 10.460 7.991 1.00 0.00 N flip ATOM 0 H HIS A 24 2.930 10.614 8.031 1.00 0.00 H new ATOM 0 HA HIS A 24 3.326 11.198 5.158 1.00 0.00 H new ATOM 0 HB2 HIS A 24 4.050 8.636 6.647 1.00 0.00 H new ATOM 0 HB3 HIS A 24 4.626 9.159 5.077 1.00 0.00 H new ATOM 0 HD2 HIS A 24 6.324 8.516 7.845 1.00 0.00 H new ATOM 0 HE1 HIS A 24 7.618 12.571 7.638 1.00 0.00 H new ATOM 0 HE2 HIS A 24 8.036 10.244 8.629 1.00 0.00 H new ATOM 409 N LEU A 25 1.779 9.314 4.320 1.00 0.00 N ATOM 410 CA LEU A 25 0.653 8.520 3.848 1.00 0.00 C ATOM 411 C LEU A 25 1.149 7.130 3.496 1.00 0.00 C ATOM 412 O LEU A 25 2.218 6.983 2.913 1.00 0.00 O ATOM 413 CB LEU A 25 0.032 9.158 2.605 1.00 0.00 C ATOM 414 CG LEU A 25 -0.891 10.304 3.021 1.00 0.00 C ATOM 415 CD1 LEU A 25 -0.103 11.318 3.854 1.00 0.00 C ATOM 416 CD2 LEU A 25 -1.445 10.993 1.770 1.00 0.00 C ATOM 0 H LEU A 25 2.450 9.568 3.595 1.00 0.00 H new ATOM 0 HA LEU A 25 -0.102 8.470 4.632 1.00 0.00 H new ATOM 0 HB2 LEU A 25 0.816 9.531 1.945 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -0.529 8.412 2.043 1.00 0.00 H new ATOM 0 HG LEU A 25 -1.716 9.909 3.614 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -0.761 12.135 4.151 1.00 0.00 H new ATOM 0 HD12 LEU A 25 0.292 10.829 4.744 1.00 0.00 H new ATOM 0 HD13 LEU A 25 0.722 11.713 3.261 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.103 11.810 2.066 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -0.620 11.388 1.177 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -2.006 10.272 1.176 1.00 0.00 H new ATOM 428 N ARG A 26 0.385 6.112 3.856 1.00 0.00 N ATOM 429 CA ARG A 26 0.801 4.749 3.566 1.00 0.00 C ATOM 430 C ARG A 26 -0.062 4.140 2.474 1.00 0.00 C ATOM 431 O ARG A 26 -1.286 4.086 2.585 1.00 0.00 O ATOM 432 CB ARG A 26 0.700 3.887 4.824 1.00 0.00 C ATOM 433 CG ARG A 26 1.480 2.582 4.618 1.00 0.00 C ATOM 434 CD ARG A 26 0.900 1.472 5.505 1.00 0.00 C ATOM 435 NE ARG A 26 1.910 0.990 6.441 1.00 0.00 N ATOM 436 CZ ARG A 26 1.949 1.425 7.697 1.00 0.00 C ATOM 437 NH1 ARG A 26 1.095 2.325 8.106 1.00 0.00 N ATOM 438 NH2 ARG A 26 2.840 0.952 8.525 1.00 0.00 N ATOM 0 H ARG A 26 -0.509 6.199 4.340 1.00 0.00 H new ATOM 0 HA ARG A 26 1.836 4.780 3.224 1.00 0.00 H new ATOM 0 HB2 ARG A 26 1.099 4.429 5.681 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -0.345 3.667 5.043 1.00 0.00 H new ATOM 0 HG2 ARG A 26 1.433 2.283 3.571 1.00 0.00 H new ATOM 0 HG3 ARG A 26 2.532 2.737 4.858 1.00 0.00 H new ATOM 0 HD2 ARG A 26 0.037 1.850 6.054 1.00 0.00 H new ATOM 0 HD3 ARG A 26 0.548 0.648 4.884 1.00 0.00 H new ATOM 0 HE ARG A 26 2.599 0.307 6.126 1.00 0.00 H new ATOM 0 HH11 ARG A 26 0.397 2.695 7.462 1.00 0.00 H new ATOM 0 HH12 ARG A 26 1.127 2.657 9.070 1.00 0.00 H new ATOM 0 HH21 ARG A 26 3.507 0.248 8.209 1.00 0.00 H new ATOM 0 HH22 ARG A 26 2.869 1.286 9.488 1.00 0.00 H new ATOM 452 N ILE A 27 0.593 3.667 1.425 1.00 0.00 N ATOM 453 CA ILE A 27 -0.112 3.042 0.321 1.00 0.00 C ATOM 454 C ILE A 27 0.205 1.551 0.299 1.00 0.00 C ATOM 455 O ILE A 27 1.214 1.115 0.854 1.00 0.00 O ATOM 456 CB ILE A 27 0.288 3.702 -1.006 1.00 0.00 C ATOM 457 CG1 ILE A 27 -0.794 4.706 -1.413 1.00 0.00 C ATOM 458 CG2 ILE A 27 0.431 2.647 -2.107 1.00 0.00 C ATOM 459 CD1 ILE A 27 -0.231 5.675 -2.455 1.00 0.00 C ATOM 0 H ILE A 27 1.607 3.704 1.317 1.00 0.00 H new ATOM 0 HA ILE A 27 -1.186 3.174 0.454 1.00 0.00 H new ATOM 0 HB ILE A 27 1.244 4.209 -0.874 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -1.657 4.180 -1.820 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -1.140 5.257 -0.539 1.00 0.00 H new ATOM 0 HG21 ILE A 27 0.715 3.132 -3.041 1.00 0.00 H new ATOM 0 HG22 ILE A 27 1.199 1.927 -1.824 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -0.519 2.130 -2.241 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -1.003 6.388 -2.743 1.00 0.00 H new ATOM 0 HD12 ILE A 27 0.619 6.211 -2.032 1.00 0.00 H new ATOM 0 HD13 ILE A 27 0.093 5.117 -3.333 1.00 0.00 H new ATOM 471 N TYR A 28 -0.658 0.775 -0.333 1.00 0.00 N ATOM 472 CA TYR A 28 -0.456 -0.667 -0.406 1.00 0.00 C ATOM 473 C TYR A 28 -0.283 -1.112 -1.854 1.00 0.00 C ATOM 474 O TYR A 28 -0.674 -0.403 -2.781 1.00 0.00 O ATOM 475 CB TYR A 28 -1.650 -1.386 0.216 1.00 0.00 C ATOM 476 CG TYR A 28 -1.533 -1.349 1.723 1.00 0.00 C ATOM 477 CD1 TYR A 28 -0.440 -1.953 2.356 1.00 0.00 C ATOM 478 CD2 TYR A 28 -2.515 -0.706 2.487 1.00 0.00 C ATOM 479 CE1 TYR A 28 -0.330 -1.914 3.754 1.00 0.00 C ATOM 480 CE2 TYR A 28 -2.404 -0.668 3.883 1.00 0.00 C ATOM 481 CZ TYR A 28 -1.312 -1.271 4.516 1.00 0.00 C ATOM 482 OH TYR A 28 -1.203 -1.232 5.892 1.00 0.00 O ATOM 0 H TYR A 28 -1.499 1.112 -0.800 1.00 0.00 H new ATOM 0 HA TYR A 28 0.449 -0.921 0.146 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -2.579 -0.910 -0.099 1.00 0.00 H new ATOM 0 HB3 TYR A 28 -1.687 -2.419 -0.131 1.00 0.00 H new ATOM 0 HD1 TYR A 28 0.318 -2.449 1.768 1.00 0.00 H new ATOM 0 HD2 TYR A 28 -3.358 -0.239 2.000 1.00 0.00 H new ATOM 0 HE1 TYR A 28 0.513 -2.380 4.242 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -3.162 -0.173 4.471 1.00 0.00 H new ATOM 0 HH TYR A 28 -0.256 -1.239 6.146 1.00 0.00 H new ATOM 492 N ASN A 29 0.310 -2.288 -2.042 1.00 0.00 N ATOM 493 CA ASN A 29 0.536 -2.811 -3.385 1.00 0.00 C ATOM 494 C ASN A 29 -0.665 -3.620 -3.861 1.00 0.00 C ATOM 495 O ASN A 29 -0.632 -4.221 -4.935 1.00 0.00 O ATOM 496 CB ASN A 29 1.781 -3.699 -3.399 1.00 0.00 C ATOM 497 CG ASN A 29 3.002 -2.876 -3.793 1.00 0.00 C ATOM 498 OD1 ASN A 29 3.931 -2.638 -2.908 1.00 0.00 O flip ATOM 499 ND2 ASN A 29 3.114 -2.439 -4.938 1.00 0.00 N flip ATOM 0 H ASN A 29 0.640 -2.892 -1.289 1.00 0.00 H new ATOM 0 HA ASN A 29 0.681 -1.966 -4.058 1.00 0.00 H new ATOM 0 HB2 ASN A 29 1.933 -4.142 -2.415 1.00 0.00 H new ATOM 0 HB3 ASN A 29 1.644 -4.521 -4.101 1.00 0.00 H new ATOM 0 HD21 ASN A 29 2.387 -2.626 -5.629 1.00 0.00 H new ATOM 0 HD22 ASN A 29 3.934 -1.890 -5.196 1.00 0.00 H new ATOM 506 N MET A 30 -1.722 -3.640 -3.056 1.00 0.00 N ATOM 507 CA MET A 30 -2.921 -4.388 -3.415 1.00 0.00 C ATOM 508 C MET A 30 -4.166 -3.749 -2.817 1.00 0.00 C ATOM 509 O MET A 30 -4.289 -3.632 -1.599 1.00 0.00 O ATOM 510 CB MET A 30 -2.797 -5.833 -2.928 1.00 0.00 C ATOM 511 CG MET A 30 -1.710 -6.551 -3.732 1.00 0.00 C ATOM 512 SD MET A 30 -0.102 -6.292 -2.944 1.00 0.00 S ATOM 513 CE MET A 30 -0.073 -7.821 -1.977 1.00 0.00 C ATOM 0 H MET A 30 -1.773 -3.153 -2.161 1.00 0.00 H new ATOM 0 HA MET A 30 -3.018 -4.375 -4.501 1.00 0.00 H new ATOM 0 HB2 MET A 30 -2.550 -5.850 -1.866 1.00 0.00 H new ATOM 0 HB3 MET A 30 -3.750 -6.350 -3.042 1.00 0.00 H new ATOM 0 HG2 MET A 30 -1.931 -7.617 -3.790 1.00 0.00 H new ATOM 0 HG3 MET A 30 -1.690 -6.174 -4.754 1.00 0.00 H new ATOM 0 HE1 MET A 30 0.757 -7.790 -1.271 1.00 0.00 H new ATOM 0 HE2 MET A 30 -1.010 -7.923 -1.430 1.00 0.00 H new ATOM 0 HE3 MET A 30 0.052 -8.672 -2.646 1.00 0.00 H new ATOM 523 N CYS A 31 -5.097 -3.340 -3.683 1.00 0.00 N ATOM 524 CA CYS A 31 -6.331 -2.723 -3.210 1.00 0.00 C ATOM 525 C CYS A 31 -6.871 -3.492 -2.014 1.00 0.00 C ATOM 526 O CYS A 31 -6.400 -4.585 -1.705 1.00 0.00 O ATOM 527 CB CYS A 31 -7.381 -2.717 -4.321 1.00 0.00 C ATOM 528 SG CYS A 31 -6.579 -2.401 -5.909 1.00 0.00 S ATOM 0 H CYS A 31 -5.020 -3.424 -4.697 1.00 0.00 H new ATOM 0 HA CYS A 31 -6.114 -1.696 -2.916 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -7.901 -3.674 -4.349 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -8.131 -1.952 -4.122 1.00 0.00 H new ATOM 0 HG CYS A 31 -7.472 -2.398 -6.853 1.00 0.00 H new ATOM 533 N LYS A 32 -7.864 -2.920 -1.345 1.00 0.00 N ATOM 534 CA LYS A 32 -8.455 -3.572 -0.186 1.00 0.00 C ATOM 535 C LYS A 32 -9.035 -4.925 -0.580 1.00 0.00 C ATOM 536 O LYS A 32 -8.896 -5.909 0.146 1.00 0.00 O ATOM 537 CB LYS A 32 -9.560 -2.693 0.401 1.00 0.00 C ATOM 538 CG LYS A 32 -9.372 -2.573 1.916 1.00 0.00 C ATOM 539 CD LYS A 32 -9.539 -3.949 2.565 1.00 0.00 C ATOM 540 CE LYS A 32 -9.521 -3.803 4.088 1.00 0.00 C ATOM 541 NZ LYS A 32 -10.839 -3.285 4.552 1.00 0.00 N ATOM 0 H LYS A 32 -8.273 -2.016 -1.582 1.00 0.00 H new ATOM 0 HA LYS A 32 -7.677 -3.723 0.563 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -9.535 -1.705 -0.058 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -10.537 -3.123 0.179 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -8.383 -2.172 2.139 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -10.100 -1.874 2.329 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -10.477 -4.402 2.244 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -8.737 -4.614 2.244 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -9.312 -4.766 4.554 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -8.724 -3.123 4.390 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -10.903 -3.376 5.586 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -10.932 -2.284 4.286 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -11.603 -3.833 4.108 1.00 0.00 H new ATOM 555 N THR A 33 -9.681 -4.962 -1.739 1.00 0.00 N ATOM 556 CA THR A 33 -10.277 -6.193 -2.237 1.00 0.00 C ATOM 557 C THR A 33 -9.194 -7.217 -2.549 1.00 0.00 C ATOM 558 O THR A 33 -9.099 -8.256 -1.897 1.00 0.00 O ATOM 559 CB THR A 33 -11.085 -5.903 -3.503 1.00 0.00 C ATOM 560 OG1 THR A 33 -11.680 -4.615 -3.399 1.00 0.00 O ATOM 561 CG2 THR A 33 -12.178 -6.959 -3.664 1.00 0.00 C ATOM 0 H THR A 33 -9.805 -4.155 -2.350 1.00 0.00 H new ATOM 0 HA THR A 33 -10.936 -6.597 -1.469 1.00 0.00 H new ATOM 0 HB THR A 33 -10.425 -5.930 -4.370 1.00 0.00 H new ATOM 0 HG1 THR A 33 -12.197 -4.427 -4.210 1.00 0.00 H new ATOM 0 HG21 THR A 33 -12.754 -6.752 -4.566 1.00 0.00 H new ATOM 0 HG22 THR A 33 -11.722 -7.946 -3.743 1.00 0.00 H new ATOM 0 HG23 THR A 33 -12.839 -6.933 -2.798 1.00 0.00 H new ATOM 569 N CYS A 34 -8.381 -6.910 -3.553 1.00 0.00 N ATOM 570 CA CYS A 34 -7.301 -7.800 -3.956 1.00 0.00 C ATOM 571 C CYS A 34 -6.337 -8.040 -2.800 1.00 0.00 C ATOM 572 O CYS A 34 -5.693 -9.084 -2.725 1.00 0.00 O ATOM 573 CB CYS A 34 -6.555 -7.199 -5.142 1.00 0.00 C ATOM 574 SG CYS A 34 -7.547 -5.858 -5.840 1.00 0.00 S ATOM 0 H CYS A 34 -8.450 -6.053 -4.102 1.00 0.00 H new ATOM 0 HA CYS A 34 -7.731 -8.759 -4.247 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -5.583 -6.822 -4.824 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -6.370 -7.963 -5.897 1.00 0.00 H new ATOM 0 HG CYS A 34 -6.846 -4.763 -5.857 1.00 0.00 H new ATOM 579 N PHE A 35 -6.245 -7.070 -1.896 1.00 0.00 N ATOM 580 CA PHE A 35 -5.357 -7.203 -0.746 1.00 0.00 C ATOM 581 C PHE A 35 -5.687 -8.488 -0.010 1.00 0.00 C ATOM 582 O PHE A 35 -4.807 -9.288 0.306 1.00 0.00 O ATOM 583 CB PHE A 35 -5.519 -6.009 0.198 1.00 0.00 C ATOM 584 CG PHE A 35 -5.021 -6.386 1.570 1.00 0.00 C ATOM 585 CD1 PHE A 35 -3.736 -6.919 1.724 1.00 0.00 C ATOM 586 CD2 PHE A 35 -5.842 -6.204 2.690 1.00 0.00 C ATOM 587 CE1 PHE A 35 -3.271 -7.270 2.996 1.00 0.00 C ATOM 588 CE2 PHE A 35 -5.376 -6.554 3.962 1.00 0.00 C ATOM 589 CZ PHE A 35 -4.091 -7.087 4.116 1.00 0.00 C ATOM 0 H PHE A 35 -6.767 -6.194 -1.935 1.00 0.00 H new ATOM 0 HA PHE A 35 -4.324 -7.230 -1.094 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -4.961 -5.153 -0.181 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -6.566 -5.710 0.248 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -3.103 -7.059 0.860 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -6.834 -5.794 2.572 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -2.280 -7.682 3.114 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -6.009 -6.413 4.826 1.00 0.00 H new ATOM 0 HZ PHE A 35 -3.732 -7.357 5.098 1.00 0.00 H new ATOM 599 N ASN A 36 -6.975 -8.687 0.233 1.00 0.00 N ATOM 600 CA ASN A 36 -7.444 -9.886 0.902 1.00 0.00 C ATOM 601 C ASN A 36 -7.178 -11.086 0.011 1.00 0.00 C ATOM 602 O ASN A 36 -6.714 -12.132 0.463 1.00 0.00 O ATOM 603 CB ASN A 36 -8.945 -9.775 1.165 1.00 0.00 C ATOM 604 CG ASN A 36 -9.218 -8.675 2.185 1.00 0.00 C ATOM 605 OD1 ASN A 36 -9.548 -8.962 3.335 1.00 0.00 O ATOM 606 ND2 ASN A 36 -9.099 -7.426 1.828 1.00 0.00 N ATOM 0 H ASN A 36 -7.712 -8.031 -0.025 1.00 0.00 H new ATOM 0 HA ASN A 36 -6.920 -10.004 1.850 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -9.470 -9.558 0.235 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -9.329 -10.726 1.533 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -9.280 -6.683 2.503 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -8.825 -7.192 0.874 1.00 0.00 H new ATOM 613 N ASN A 37 -7.472 -10.907 -1.271 1.00 0.00 N ATOM 614 CA ASN A 37 -7.262 -11.958 -2.257 1.00 0.00 C ATOM 615 C ASN A 37 -5.777 -12.219 -2.423 1.00 0.00 C ATOM 616 O ASN A 37 -5.353 -13.341 -2.699 1.00 0.00 O ATOM 617 CB ASN A 37 -7.868 -11.540 -3.597 1.00 0.00 C ATOM 618 CG ASN A 37 -8.619 -12.714 -4.218 1.00 0.00 C ATOM 619 OD1 ASN A 37 -8.000 -13.679 -4.666 1.00 0.00 O ATOM 620 ND2 ASN A 37 -9.923 -12.688 -4.273 1.00 0.00 N ATOM 0 H ASN A 37 -7.857 -10.043 -1.652 1.00 0.00 H new ATOM 0 HA ASN A 37 -7.748 -12.871 -1.914 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -8.546 -10.699 -3.452 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -7.081 -11.203 -4.272 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -10.432 -13.469 -4.688 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -10.433 -11.887 -3.901 1.00 0.00 H new ATOM 627 N SER A 38 -4.995 -11.168 -2.234 1.00 0.00 N ATOM 628 CA SER A 38 -3.552 -11.272 -2.342 1.00 0.00 C ATOM 629 C SER A 38 -3.067 -12.291 -1.335 1.00 0.00 C ATOM 630 O SER A 38 -2.071 -12.979 -1.550 1.00 0.00 O ATOM 631 CB SER A 38 -2.899 -9.919 -2.069 1.00 0.00 C ATOM 632 OG SER A 38 -2.827 -9.707 -0.667 1.00 0.00 O ATOM 0 H SER A 38 -5.337 -10.235 -2.005 1.00 0.00 H new ATOM 0 HA SER A 38 -3.282 -11.584 -3.351 1.00 0.00 H new ATOM 0 HB2 SER A 38 -1.900 -9.890 -2.505 1.00 0.00 H new ATOM 0 HB3 SER A 38 -3.475 -9.123 -2.540 1.00 0.00 H new ATOM 0 HG SER A 38 -3.712 -9.847 -0.269 1.00 0.00 H new ATOM 638 N ILE A 39 -3.809 -12.404 -0.241 1.00 0.00 N ATOM 639 CA ILE A 39 -3.466 -13.372 0.782 1.00 0.00 C ATOM 640 C ILE A 39 -3.633 -14.753 0.194 1.00 0.00 C ATOM 641 O ILE A 39 -2.940 -15.701 0.561 1.00 0.00 O ATOM 642 CB ILE A 39 -4.371 -13.213 2.004 1.00 0.00 C ATOM 643 CG1 ILE A 39 -4.537 -11.726 2.325 1.00 0.00 C ATOM 644 CG2 ILE A 39 -3.741 -13.929 3.200 1.00 0.00 C ATOM 645 CD1 ILE A 39 -3.168 -11.111 2.627 1.00 0.00 C ATOM 0 H ILE A 39 -4.639 -11.845 -0.044 1.00 0.00 H new ATOM 0 HA ILE A 39 -2.437 -13.216 1.106 1.00 0.00 H new ATOM 0 HB ILE A 39 -5.348 -13.649 1.794 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -5.001 -11.211 1.483 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -5.201 -11.600 3.181 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -4.385 -13.816 4.072 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -3.624 -14.988 2.970 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -2.764 -13.493 3.412 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -3.287 -10.052 2.855 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -2.722 -11.619 3.482 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -2.519 -11.224 1.759 1.00 0.00 H new ATOM 657 N LYS A 40 -4.553 -14.843 -0.751 1.00 0.00 N ATOM 658 CA LYS A 40 -4.809 -16.095 -1.436 1.00 0.00 C ATOM 659 C LYS A 40 -3.732 -16.320 -2.480 1.00 0.00 C ATOM 660 O LYS A 40 -2.864 -17.182 -2.341 1.00 0.00 O ATOM 661 CB LYS A 40 -6.174 -16.038 -2.123 1.00 0.00 C ATOM 662 CG LYS A 40 -7.109 -17.078 -1.504 1.00 0.00 C ATOM 663 CD LYS A 40 -8.533 -16.851 -2.015 1.00 0.00 C ATOM 664 CE LYS A 40 -9.359 -18.121 -1.809 1.00 0.00 C ATOM 665 NZ LYS A 40 -9.731 -18.242 -0.372 1.00 0.00 N ATOM 0 H LYS A 40 -5.134 -14.064 -1.060 1.00 0.00 H new ATOM 0 HA LYS A 40 -4.803 -16.912 -0.714 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -6.603 -15.041 -2.018 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -6.062 -16.226 -3.191 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -6.774 -18.083 -1.762 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -7.085 -17.003 -0.417 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -8.992 -16.016 -1.485 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -8.513 -16.585 -3.072 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -10.256 -18.088 -2.427 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -8.788 -18.995 -2.123 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -10.293 -19.106 -0.230 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -8.868 -18.291 0.207 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -10.292 -17.414 -0.088 1.00 0.00 H new ATOM 679 N SER A 41 -3.812 -15.514 -3.526 1.00 0.00 N ATOM 680 CA SER A 41 -2.864 -15.574 -4.622 1.00 0.00 C ATOM 681 C SER A 41 -1.489 -15.091 -4.183 1.00 0.00 C ATOM 682 O SER A 41 -0.483 -15.773 -4.376 1.00 0.00 O ATOM 683 CB SER A 41 -3.356 -14.713 -5.780 1.00 0.00 C ATOM 684 OG SER A 41 -4.686 -15.088 -6.112 1.00 0.00 O ATOM 0 H SER A 41 -4.534 -14.802 -3.638 1.00 0.00 H new ATOM 0 HA SER A 41 -2.782 -16.613 -4.942 1.00 0.00 H new ATOM 0 HB2 SER A 41 -3.321 -13.659 -5.505 1.00 0.00 H new ATOM 0 HB3 SER A 41 -2.704 -14.839 -6.644 1.00 0.00 H new ATOM 0 HG SER A 41 -5.006 -14.535 -6.855 1.00 0.00 H new ATOM 690 N GLY A 42 -1.461 -13.895 -3.604 1.00 0.00 N ATOM 691 CA GLY A 42 -0.210 -13.302 -3.150 1.00 0.00 C ATOM 692 C GLY A 42 0.398 -14.111 -2.019 1.00 0.00 C ATOM 693 O GLY A 42 1.595 -14.398 -2.021 1.00 0.00 O ATOM 0 H GLY A 42 -2.287 -13.320 -3.439 1.00 0.00 H new ATOM 0 HA2 GLY A 42 0.493 -13.247 -3.981 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -0.388 -12.280 -2.816 1.00 0.00 H new ATOM 697 N ASP A 43 -0.435 -14.479 -1.057 1.00 0.00 N ATOM 698 CA ASP A 43 0.033 -15.257 0.081 1.00 0.00 C ATOM 699 C ASP A 43 1.111 -14.496 0.844 1.00 0.00 C ATOM 700 O ASP A 43 0.982 -14.249 2.043 1.00 0.00 O ATOM 701 CB ASP A 43 0.593 -16.589 -0.408 1.00 0.00 C ATOM 702 CG ASP A 43 1.132 -17.395 0.767 1.00 0.00 C ATOM 703 OD1 ASP A 43 2.094 -16.953 1.373 1.00 0.00 O ATOM 704 OD2 ASP A 43 0.574 -18.445 1.045 1.00 0.00 O ATOM 0 H ASP A 43 -1.430 -14.254 -1.040 1.00 0.00 H new ATOM 0 HA ASP A 43 -0.807 -15.436 0.752 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -0.186 -17.154 -0.919 1.00 0.00 H new ATOM 0 HB3 ASP A 43 1.387 -16.414 -1.133 1.00 0.00 H new ATOM 756 N HIS A 47 3.491 -8.620 -1.346 1.00 0.00 N ATOM 757 CA HIS A 47 3.450 -7.903 -0.078 1.00 0.00 C ATOM 758 C HIS A 47 4.404 -6.713 -0.106 1.00 0.00 C ATOM 759 O HIS A 47 5.623 -6.880 -0.078 1.00 0.00 O ATOM 760 CB HIS A 47 3.831 -8.844 1.068 1.00 0.00 C ATOM 761 CG HIS A 47 2.581 -9.360 1.727 1.00 0.00 C ATOM 762 ND1 HIS A 47 1.581 -10.003 1.013 1.00 0.00 N ATOM 763 CD2 HIS A 47 2.152 -9.334 3.031 1.00 0.00 C ATOM 764 CE1 HIS A 47 0.609 -10.334 1.884 1.00 0.00 C ATOM 765 NE2 HIS A 47 0.907 -9.949 3.127 1.00 0.00 N ATOM 0 HA HIS A 47 2.436 -7.536 0.079 1.00 0.00 H new ATOM 0 HB2 HIS A 47 4.425 -9.675 0.688 1.00 0.00 H new ATOM 0 HB3 HIS A 47 4.448 -8.317 1.796 1.00 0.00 H new ATOM 0 HD2 HIS A 47 2.698 -8.902 3.857 1.00 0.00 H new ATOM 0 HE1 HIS A 47 -0.301 -10.848 1.610 1.00 0.00 H new ATOM 0 HE2 HIS A 47 0.343 -10.078 3.967 1.00 0.00 H new ATOM 774 N GLY A 48 3.837 -5.514 -0.160 1.00 0.00 N ATOM 775 CA GLY A 48 4.643 -4.299 -0.191 1.00 0.00 C ATOM 776 C GLY A 48 3.762 -3.061 -0.060 1.00 0.00 C ATOM 777 O GLY A 48 2.597 -3.072 -0.457 1.00 0.00 O ATOM 0 H GLY A 48 2.829 -5.357 -0.183 1.00 0.00 H new ATOM 0 HA2 GLY A 48 5.372 -4.320 0.619 1.00 0.00 H new ATOM 0 HA3 GLY A 48 5.205 -4.254 -1.124 1.00 0.00 H new ATOM 781 N HIS A 49 4.325 -1.993 0.495 1.00 0.00 N ATOM 782 CA HIS A 49 3.577 -0.753 0.665 1.00 0.00 C ATOM 783 C HIS A 49 4.465 0.448 0.364 1.00 0.00 C ATOM 784 O HIS A 49 5.692 0.348 0.382 1.00 0.00 O ATOM 785 CB HIS A 49 3.038 -0.651 2.094 1.00 0.00 C ATOM 786 CG HIS A 49 4.091 -1.121 3.059 1.00 0.00 C ATOM 787 ND1 HIS A 49 4.913 -2.202 2.785 1.00 0.00 N ATOM 788 CD2 HIS A 49 4.468 -0.668 4.298 1.00 0.00 C ATOM 789 CE1 HIS A 49 5.737 -2.361 3.837 1.00 0.00 C ATOM 790 NE2 HIS A 49 5.507 -1.452 4.788 1.00 0.00 N ATOM 0 H HIS A 49 5.287 -1.960 0.832 1.00 0.00 H new ATOM 0 HA HIS A 49 2.739 -0.758 -0.033 1.00 0.00 H new ATOM 0 HB2 HIS A 49 2.759 0.379 2.317 1.00 0.00 H new ATOM 0 HB3 HIS A 49 2.137 -1.255 2.199 1.00 0.00 H new ATOM 0 HD2 HIS A 49 4.025 0.171 4.815 1.00 0.00 H new ATOM 0 HE1 HIS A 49 6.492 -3.130 3.904 1.00 0.00 H new ATOM 0 HE2 HIS A 49 5.989 -1.354 5.681 1.00 0.00 H new ATOM 799 N VAL A 50 3.835 1.583 0.082 1.00 0.00 N ATOM 800 CA VAL A 50 4.573 2.800 -0.229 1.00 0.00 C ATOM 801 C VAL A 50 4.239 3.898 0.781 1.00 0.00 C ATOM 802 O VAL A 50 3.112 3.982 1.268 1.00 0.00 O ATOM 803 CB VAL A 50 4.223 3.258 -1.652 1.00 0.00 C ATOM 804 CG1 VAL A 50 4.102 4.782 -1.707 1.00 0.00 C ATOM 805 CG2 VAL A 50 5.321 2.803 -2.616 1.00 0.00 C ATOM 0 H VAL A 50 2.820 1.685 0.062 1.00 0.00 H new ATOM 0 HA VAL A 50 5.642 2.597 -0.170 1.00 0.00 H new ATOM 0 HB VAL A 50 3.269 2.817 -1.939 1.00 0.00 H new ATOM 0 HG11 VAL A 50 3.854 5.091 -2.722 1.00 0.00 H new ATOM 0 HG12 VAL A 50 3.317 5.109 -1.026 1.00 0.00 H new ATOM 0 HG13 VAL A 50 5.049 5.233 -1.412 1.00 0.00 H new ATOM 0 HG21 VAL A 50 5.075 3.127 -3.627 1.00 0.00 H new ATOM 0 HG22 VAL A 50 6.273 3.241 -2.316 1.00 0.00 H new ATOM 0 HG23 VAL A 50 5.399 1.716 -2.592 1.00 0.00 H new ATOM 815 N ASP A 51 5.223 4.742 1.086 1.00 0.00 N ATOM 816 CA ASP A 51 5.012 5.833 2.034 1.00 0.00 C ATOM 817 C ASP A 51 5.459 7.163 1.432 1.00 0.00 C ATOM 818 O ASP A 51 6.525 7.253 0.824 1.00 0.00 O ATOM 819 CB ASP A 51 5.788 5.580 3.330 1.00 0.00 C ATOM 820 CG ASP A 51 5.660 4.117 3.742 1.00 0.00 C ATOM 821 OD1 ASP A 51 6.400 3.306 3.210 1.00 0.00 O ATOM 822 OD2 ASP A 51 4.827 3.831 4.586 1.00 0.00 O ATOM 0 H ASP A 51 6.164 4.693 0.695 1.00 0.00 H new ATOM 0 HA ASP A 51 3.946 5.879 2.257 1.00 0.00 H new ATOM 0 HB2 ASP A 51 6.838 5.836 3.190 1.00 0.00 H new ATOM 0 HB3 ASP A 51 5.407 6.224 4.123 1.00 0.00 H new ATOM 827 N TRP A 52 4.639 8.195 1.613 1.00 0.00 N ATOM 828 CA TRP A 52 4.963 9.518 1.090 1.00 0.00 C ATOM 829 C TRP A 52 5.289 10.469 2.236 1.00 0.00 C ATOM 830 O TRP A 52 4.637 10.436 3.278 1.00 0.00 O ATOM 831 CB TRP A 52 3.782 10.075 0.296 1.00 0.00 C ATOM 832 CG TRP A 52 3.528 9.216 -0.900 1.00 0.00 C ATOM 833 CD1 TRP A 52 3.327 7.879 -0.871 1.00 0.00 C ATOM 834 CD2 TRP A 52 3.442 9.615 -2.297 1.00 0.00 C ATOM 835 NE1 TRP A 52 3.126 7.431 -2.166 1.00 0.00 N ATOM 836 CE2 TRP A 52 3.187 8.465 -3.078 1.00 0.00 C ATOM 837 CE3 TRP A 52 3.561 10.852 -2.953 1.00 0.00 C ATOM 838 CZ2 TRP A 52 3.054 8.539 -4.466 1.00 0.00 C ATOM 839 CZ3 TRP A 52 3.428 10.931 -4.348 1.00 0.00 C ATOM 840 CH2 TRP A 52 3.175 9.777 -5.103 1.00 0.00 C ATOM 0 H TRP A 52 3.752 8.141 2.114 1.00 0.00 H new ATOM 0 HA TRP A 52 5.829 9.428 0.435 1.00 0.00 H new ATOM 0 HB2 TRP A 52 2.893 10.111 0.925 1.00 0.00 H new ATOM 0 HB3 TRP A 52 3.992 11.098 -0.017 1.00 0.00 H new ATOM 0 HD1 TRP A 52 3.324 7.262 0.016 1.00 0.00 H new ATOM 0 HE1 TRP A 52 2.954 6.457 -2.415 1.00 0.00 H new ATOM 0 HE3 TRP A 52 3.756 11.747 -2.381 1.00 0.00 H new ATOM 0 HZ2 TRP A 52 2.859 7.647 -5.043 1.00 0.00 H new ATOM 0 HZ3 TRP A 52 3.521 11.886 -4.843 1.00 0.00 H new ATOM 0 HH2 TRP A 52 3.074 9.845 -6.176 1.00 0.00 H new ATOM 851 N LEU A 53 6.292 11.319 2.042 1.00 0.00 N ATOM 852 CA LEU A 53 6.670 12.266 3.085 1.00 0.00 C ATOM 853 C LEU A 53 6.289 13.687 2.690 1.00 0.00 C ATOM 854 O LEU A 53 7.135 14.484 2.286 1.00 0.00 O ATOM 855 CB LEU A 53 8.176 12.197 3.337 1.00 0.00 C ATOM 856 CG LEU A 53 8.504 10.989 4.222 1.00 0.00 C ATOM 857 CD1 LEU A 53 8.676 9.746 3.348 1.00 0.00 C ATOM 858 CD2 LEU A 53 9.803 11.257 4.987 1.00 0.00 C ATOM 0 H LEU A 53 6.849 11.372 1.189 1.00 0.00 H new ATOM 0 HA LEU A 53 6.134 11.998 3.996 1.00 0.00 H new ATOM 0 HB2 LEU A 53 8.709 12.119 2.389 1.00 0.00 H new ATOM 0 HB3 LEU A 53 8.515 13.114 3.819 1.00 0.00 H new ATOM 0 HG LEU A 53 7.691 10.825 4.929 1.00 0.00 H new ATOM 0 HD11 LEU A 53 8.909 8.888 3.978 1.00 0.00 H new ATOM 0 HD12 LEU A 53 7.752 9.555 2.802 1.00 0.00 H new ATOM 0 HD13 LEU A 53 9.489 9.908 2.641 1.00 0.00 H new ATOM 0 HD21 LEU A 53 10.038 10.399 5.617 1.00 0.00 H new ATOM 0 HD22 LEU A 53 10.615 11.420 4.279 1.00 0.00 H new ATOM 0 HD23 LEU A 53 9.682 12.143 5.611 1.00 0.00 H new ATOM 870 N MET A 54 5.005 13.987 2.840 1.00 0.00 N ATOM 871 CA MET A 54 4.463 15.302 2.532 1.00 0.00 C ATOM 872 C MET A 54 5.104 15.912 1.287 1.00 0.00 C ATOM 873 O MET A 54 4.880 17.085 0.987 1.00 0.00 O ATOM 874 CB MET A 54 4.659 16.230 3.731 1.00 0.00 C ATOM 875 CG MET A 54 6.129 16.644 3.837 1.00 0.00 C ATOM 876 SD MET A 54 6.326 17.819 5.201 1.00 0.00 S ATOM 877 CE MET A 54 8.015 17.356 5.657 1.00 0.00 C ATOM 0 H MET A 54 4.309 13.323 3.180 1.00 0.00 H new ATOM 0 HA MET A 54 3.400 15.183 2.323 1.00 0.00 H new ATOM 0 HB2 MET A 54 4.030 17.114 3.624 1.00 0.00 H new ATOM 0 HB3 MET A 54 4.347 15.726 4.646 1.00 0.00 H new ATOM 0 HG2 MET A 54 6.754 15.767 4.005 1.00 0.00 H new ATOM 0 HG3 MET A 54 6.459 17.097 2.902 1.00 0.00 H new ATOM 0 HE1 MET A 54 8.346 17.968 6.496 1.00 0.00 H new ATOM 0 HE2 MET A 54 8.039 16.304 5.943 1.00 0.00 H new ATOM 0 HE3 MET A 54 8.678 17.516 4.807 1.00 0.00 H new ATOM 887 N TYR A 55 5.894 15.124 0.561 1.00 0.00 N ATOM 888 CA TYR A 55 6.541 15.634 -0.644 1.00 0.00 C ATOM 889 C TYR A 55 7.476 14.593 -1.260 1.00 0.00 C ATOM 890 O TYR A 55 7.813 14.677 -2.441 1.00 0.00 O ATOM 891 CB TYR A 55 7.320 16.919 -0.311 1.00 0.00 C ATOM 892 CG TYR A 55 8.810 16.657 -0.325 1.00 0.00 C ATOM 893 CD1 TYR A 55 9.429 16.070 0.786 1.00 0.00 C ATOM 894 CD2 TYR A 55 9.571 17.004 -1.447 1.00 0.00 C ATOM 895 CE1 TYR A 55 10.809 15.832 0.774 1.00 0.00 C ATOM 896 CE2 TYR A 55 10.950 16.766 -1.459 1.00 0.00 C ATOM 897 CZ TYR A 55 11.569 16.180 -0.348 1.00 0.00 C ATOM 898 OH TYR A 55 12.929 15.948 -0.359 1.00 0.00 O ATOM 0 H TYR A 55 6.099 14.149 0.780 1.00 0.00 H new ATOM 0 HA TYR A 55 5.767 15.858 -1.378 1.00 0.00 H new ATOM 0 HB2 TYR A 55 7.075 17.697 -1.034 1.00 0.00 H new ATOM 0 HB3 TYR A 55 7.020 17.289 0.669 1.00 0.00 H new ATOM 0 HD1 TYR A 55 8.842 15.801 1.652 1.00 0.00 H new ATOM 0 HD2 TYR A 55 9.094 17.456 -2.304 1.00 0.00 H new ATOM 0 HE1 TYR A 55 11.287 15.380 1.631 1.00 0.00 H new ATOM 0 HE2 TYR A 55 11.537 17.034 -2.325 1.00 0.00 H new ATOM 0 HH TYR A 55 13.305 16.247 -1.213 1.00 0.00 H new ATOM 908 N THR A 56 7.898 13.620 -0.460 1.00 0.00 N ATOM 909 CA THR A 56 8.800 12.585 -0.955 1.00 0.00 C ATOM 910 C THR A 56 8.075 11.249 -1.065 1.00 0.00 C ATOM 911 O THR A 56 7.042 11.040 -0.433 1.00 0.00 O ATOM 912 CB THR A 56 10.001 12.446 -0.014 1.00 0.00 C ATOM 913 OG1 THR A 56 9.882 13.388 1.042 1.00 0.00 O ATOM 914 CG2 THR A 56 11.296 12.708 -0.785 1.00 0.00 C ATOM 0 H THR A 56 7.635 13.526 0.521 1.00 0.00 H new ATOM 0 HA THR A 56 9.149 12.875 -1.946 1.00 0.00 H new ATOM 0 HB THR A 56 10.024 11.436 0.395 1.00 0.00 H new ATOM 0 HG1 THR A 56 10.073 14.287 0.702 1.00 0.00 H new ATOM 0 HG21 THR A 56 12.147 12.608 -0.111 1.00 0.00 H new ATOM 0 HG22 THR A 56 11.389 11.986 -1.596 1.00 0.00 H new ATOM 0 HG23 THR A 56 11.276 13.717 -1.197 1.00 0.00 H new ATOM 922 N ASP A 57 8.624 10.348 -1.875 1.00 0.00 N ATOM 923 CA ASP A 57 8.021 9.034 -2.066 1.00 0.00 C ATOM 924 C ASP A 57 9.059 7.935 -1.859 1.00 0.00 C ATOM 925 O ASP A 57 10.188 8.035 -2.338 1.00 0.00 O ATOM 926 CB ASP A 57 7.438 8.926 -3.476 1.00 0.00 C ATOM 927 CG ASP A 57 8.562 8.756 -4.493 1.00 0.00 C ATOM 928 OD1 ASP A 57 9.175 7.701 -4.500 1.00 0.00 O ATOM 929 OD2 ASP A 57 8.795 9.685 -5.250 1.00 0.00 O ATOM 0 H ASP A 57 9.481 10.503 -2.407 1.00 0.00 H new ATOM 0 HA ASP A 57 7.224 8.911 -1.333 1.00 0.00 H new ATOM 0 HB2 ASP A 57 6.754 8.079 -3.532 1.00 0.00 H new ATOM 0 HB3 ASP A 57 6.858 9.819 -3.708 1.00 0.00 H new ATOM 934 N ALA A 58 8.667 6.889 -1.140 1.00 0.00 N ATOM 935 CA ALA A 58 9.570 5.776 -0.873 1.00 0.00 C ATOM 936 C ALA A 58 8.831 4.447 -0.992 1.00 0.00 C ATOM 937 O ALA A 58 7.603 4.401 -0.926 1.00 0.00 O ATOM 938 CB ALA A 58 10.167 5.916 0.529 1.00 0.00 C ATOM 0 H ALA A 58 7.737 6.789 -0.734 1.00 0.00 H new ATOM 0 HA ALA A 58 10.373 5.794 -1.610 1.00 0.00 H new ATOM 0 HB1 ALA A 58 10.841 5.081 0.723 1.00 0.00 H new ATOM 0 HB2 ALA A 58 10.721 6.853 0.597 1.00 0.00 H new ATOM 0 HB3 ALA A 58 9.365 5.914 1.268 1.00 0.00 H new ATOM 944 N LYS A 59 9.587 3.368 -1.175 1.00 0.00 N ATOM 945 CA LYS A 59 8.988 2.044 -1.312 1.00 0.00 C ATOM 946 C LYS A 59 9.557 1.082 -0.280 1.00 0.00 C ATOM 947 O LYS A 59 10.744 1.132 0.045 1.00 0.00 O ATOM 948 CB LYS A 59 9.260 1.488 -2.709 1.00 0.00 C ATOM 949 CG LYS A 59 8.292 2.121 -3.708 1.00 0.00 C ATOM 950 CD LYS A 59 8.853 2.000 -5.130 1.00 0.00 C ATOM 951 CE LYS A 59 8.416 0.669 -5.747 1.00 0.00 C ATOM 952 NZ LYS A 59 9.585 0.020 -6.404 1.00 0.00 N ATOM 0 H LYS A 59 10.605 3.383 -1.231 1.00 0.00 H new ATOM 0 HA LYS A 59 7.914 2.143 -1.154 1.00 0.00 H new ATOM 0 HB2 LYS A 59 10.289 1.697 -3.001 1.00 0.00 H new ATOM 0 HB3 LYS A 59 9.143 0.404 -2.710 1.00 0.00 H new ATOM 0 HG2 LYS A 59 7.321 1.629 -3.648 1.00 0.00 H new ATOM 0 HG3 LYS A 59 8.134 3.170 -3.459 1.00 0.00 H new ATOM 0 HD2 LYS A 59 8.499 2.829 -5.742 1.00 0.00 H new ATOM 0 HD3 LYS A 59 9.941 2.062 -5.108 1.00 0.00 H new ATOM 0 HE2 LYS A 59 8.009 0.015 -4.976 1.00 0.00 H new ATOM 0 HE3 LYS A 59 7.622 0.836 -6.475 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 9.289 -0.885 -6.824 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 9.954 0.643 -7.150 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 10.329 -0.153 -5.698 1.00 0.00 H new ATOM 966 N GLU A 60 8.707 0.194 0.217 1.00 0.00 N ATOM 967 CA GLU A 60 9.141 -0.791 1.194 1.00 0.00 C ATOM 968 C GLU A 60 8.483 -2.134 0.906 1.00 0.00 C ATOM 969 O GLU A 60 7.519 -2.524 1.563 1.00 0.00 O ATOM 970 CB GLU A 60 8.786 -0.323 2.607 1.00 0.00 C ATOM 971 CG GLU A 60 7.487 0.482 2.571 1.00 0.00 C ATOM 972 CD GLU A 60 7.210 1.087 3.942 1.00 0.00 C ATOM 973 OE1 GLU A 60 8.164 1.330 4.664 1.00 0.00 O ATOM 974 OE2 GLU A 60 6.049 1.301 4.249 1.00 0.00 O ATOM 0 H GLU A 60 7.721 0.136 -0.038 1.00 0.00 H new ATOM 0 HA GLU A 60 10.223 -0.905 1.124 1.00 0.00 H new ATOM 0 HB2 GLU A 60 8.674 -1.182 3.268 1.00 0.00 H new ATOM 0 HB3 GLU A 60 9.593 0.288 3.012 1.00 0.00 H new ATOM 0 HG2 GLU A 60 7.560 1.272 1.824 1.00 0.00 H new ATOM 0 HG3 GLU A 60 6.659 -0.162 2.274 1.00 0.00 H new