USER MOD reduce.3.24.130724 H: found=0, std=0, add=297, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 292 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 35 HIS : no HD1:sc= -0.16 K(o=-0.6,f=-2.7) USER MOD Set 1.2: A 38 CYS SG : rot 147:sc= -0.435 USER MOD Set 2.1: A 27 CYS SG : rot 156:sc= 0.918 USER MOD Set 2.2: A 30 CYS SG : rot -97:sc= -3.37! USER MOD Set 2.3: A 60 CYS SG : rot -129:sc= 0.714 USER MOD Set 2.4: A 63 CYS SG : rot -87:sc= -2.44! USER MOD Single : A 24 MET CE :methyl -125:sc= -0.42 (180deg=-2.5) USER MOD Single : A 25 MET CE :methyl -149:sc= -3.91 (180deg=-7.64!) USER MOD Single : A 26 GLN : amide:sc= -0.102 K(o=-0.1,f=-1.7!) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 SER OG : rot 180:sc= -0.14 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 ASN : amide:sc= -0.675 K(o=-0.67,f=-3.8!) USER MOD Single : A 42 SER OG : rot 180:sc= -0.297 USER MOD Single : A 45 MET CE :methyl 173:sc= -8.13! (180deg=-8.26!) USER MOD Single : A 46 TYR OH : rot 98:sc= 0.308 USER MOD Single : A 50 SER OG : rot 89:sc= 0.00844 USER MOD Single : A 51 ASN : amide:sc= 0.221 X(o=0.22,f=0) USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD Single : A 58 TYR OH : rot 30:sc= -4.44! USER MOD Single : A 59 THR OG1 : rot 180:sc= 0 USER MOD Single : A 62 ASN : amide:sc= -0.0625 X(o=-0.062,f=0) USER MOD ----------------------------------------------------------------- ATOM 330 N MET A 24 -7.004 -3.951 1.445 1.00 0.00 N ATOM 331 CA MET A 24 -5.637 -3.444 1.352 1.00 0.00 C ATOM 332 C MET A 24 -4.801 -3.919 2.537 1.00 0.00 C ATOM 333 O MET A 24 -5.339 -4.293 3.580 1.00 0.00 O ATOM 334 CB MET A 24 -5.641 -1.916 1.296 1.00 0.00 C ATOM 335 CG MET A 24 -6.565 -1.345 0.233 1.00 0.00 C ATOM 336 SD MET A 24 -6.597 0.457 0.243 1.00 0.00 S ATOM 337 CE MET A 24 -4.946 0.822 -0.348 1.00 0.00 C ATOM 0 HA MET A 24 -5.192 -3.833 0.436 1.00 0.00 H new ATOM 0 HB2 MET A 24 -5.938 -1.527 2.270 1.00 0.00 H new ATOM 0 HB3 MET A 24 -4.626 -1.566 1.109 1.00 0.00 H new ATOM 0 HG2 MET A 24 -6.244 -1.694 -0.748 1.00 0.00 H new ATOM 0 HG3 MET A 24 -7.575 -1.724 0.392 1.00 0.00 H new ATOM 0 HE1 MET A 24 -4.440 1.474 0.365 1.00 0.00 H new ATOM 0 HE2 MET A 24 -4.384 -0.106 -0.453 1.00 0.00 H new ATOM 0 HE3 MET A 24 -5.008 1.321 -1.315 1.00 0.00 H new ATOM 347 N MET A 25 -3.481 -3.903 2.368 1.00 0.00 N ATOM 348 CA MET A 25 -2.573 -4.333 3.425 1.00 0.00 C ATOM 349 C MET A 25 -1.797 -3.168 4.012 1.00 0.00 C ATOM 350 O MET A 25 -1.523 -2.185 3.333 1.00 0.00 O ATOM 351 CB MET A 25 -1.585 -5.356 2.900 1.00 0.00 C ATOM 352 CG MET A 25 -0.740 -5.977 3.993 1.00 0.00 C ATOM 353 SD MET A 25 -1.707 -6.948 5.154 1.00 0.00 S ATOM 354 CE MET A 25 -1.493 -8.575 4.445 1.00 0.00 C ATOM 0 H MET A 25 -3.019 -3.598 1.512 1.00 0.00 H new ATOM 0 HA MET A 25 -3.190 -4.776 4.207 1.00 0.00 H new ATOM 0 HB2 MET A 25 -2.128 -6.143 2.377 1.00 0.00 H new ATOM 0 HB3 MET A 25 -0.931 -4.880 2.169 1.00 0.00 H new ATOM 0 HG2 MET A 25 0.021 -6.613 3.541 1.00 0.00 H new ATOM 0 HG3 MET A 25 -0.217 -5.188 4.534 1.00 0.00 H new ATOM 0 HE1 MET A 25 -2.380 -9.177 4.641 1.00 0.00 H new ATOM 0 HE2 MET A 25 -1.345 -8.486 3.369 1.00 0.00 H new ATOM 0 HE3 MET A 25 -0.623 -9.055 4.892 1.00 0.00 H new ATOM 364 N GLN A 26 -1.437 -3.304 5.276 1.00 0.00 N ATOM 365 CA GLN A 26 -0.674 -2.278 5.977 1.00 0.00 C ATOM 366 C GLN A 26 0.826 -2.576 5.955 1.00 0.00 C ATOM 367 O GLN A 26 1.287 -3.513 6.606 1.00 0.00 O ATOM 368 CB GLN A 26 -1.163 -2.157 7.420 1.00 0.00 C ATOM 369 CG GLN A 26 -1.136 -0.735 7.952 1.00 0.00 C ATOM 370 CD GLN A 26 -0.951 -0.687 9.454 1.00 0.00 C ATOM 371 OE1 GLN A 26 -0.981 -1.718 10.126 1.00 0.00 O ATOM 372 NE2 GLN A 26 -0.762 0.512 9.988 1.00 0.00 N ATOM 0 H GLN A 26 -1.661 -4.121 5.845 1.00 0.00 H new ATOM 0 HA GLN A 26 -0.833 -1.332 5.459 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -2.181 -2.541 7.483 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -0.544 -2.787 8.059 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -0.327 -0.185 7.471 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -2.066 -0.232 7.686 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -0.745 1.339 9.391 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -0.634 0.607 10.995 1.00 0.00 H new ATOM 381 N CYS A 27 1.588 -1.776 5.214 1.00 0.00 N ATOM 382 CA CYS A 27 3.029 -1.961 5.131 1.00 0.00 C ATOM 383 C CYS A 27 3.669 -1.818 6.515 1.00 0.00 C ATOM 384 O CYS A 27 3.100 -1.193 7.404 1.00 0.00 O ATOM 385 CB CYS A 27 3.609 -0.939 4.152 1.00 0.00 C ATOM 386 SG CYS A 27 5.412 -0.921 4.053 1.00 0.00 S ATOM 0 H CYS A 27 1.230 -0.995 4.664 1.00 0.00 H new ATOM 0 HA CYS A 27 3.247 -2.966 4.769 1.00 0.00 H new ATOM 0 HB2 CYS A 27 3.207 -1.140 3.159 1.00 0.00 H new ATOM 0 HB3 CYS A 27 3.265 0.054 4.440 1.00 0.00 H new ATOM 0 HG CYS A 27 5.779 -0.441 2.902 1.00 0.00 H new ATOM 391 N GLY A 28 4.844 -2.412 6.702 1.00 0.00 N ATOM 392 CA GLY A 28 5.513 -2.338 7.991 1.00 0.00 C ATOM 393 C GLY A 28 6.620 -1.302 8.019 1.00 0.00 C ATOM 394 O GLY A 28 7.072 -0.896 9.088 1.00 0.00 O ATOM 0 H GLY A 28 5.344 -2.941 5.988 1.00 0.00 H new ATOM 0 HA2 GLY A 28 4.780 -2.101 8.763 1.00 0.00 H new ATOM 0 HA3 GLY A 28 5.930 -3.315 8.236 1.00 0.00 H new ATOM 398 N LYS A 29 7.061 -0.884 6.840 1.00 0.00 N ATOM 399 CA LYS A 29 8.119 0.106 6.722 1.00 0.00 C ATOM 400 C LYS A 29 7.544 1.522 6.765 1.00 0.00 C ATOM 401 O LYS A 29 7.971 2.348 7.570 1.00 0.00 O ATOM 402 CB LYS A 29 8.894 -0.111 5.420 1.00 0.00 C ATOM 403 CG LYS A 29 10.398 -0.216 5.615 1.00 0.00 C ATOM 404 CD LYS A 29 11.044 -1.121 4.573 1.00 0.00 C ATOM 405 CE LYS A 29 12.099 -0.378 3.768 1.00 0.00 C ATOM 406 NZ LYS A 29 13.434 -0.421 4.426 1.00 0.00 N ATOM 0 H LYS A 29 6.698 -1.219 5.947 1.00 0.00 H new ATOM 0 HA LYS A 29 8.799 -0.012 7.566 1.00 0.00 H new ATOM 0 HB2 LYS A 29 8.534 -1.021 4.941 1.00 0.00 H new ATOM 0 HB3 LYS A 29 8.681 0.713 4.739 1.00 0.00 H new ATOM 0 HG2 LYS A 29 10.842 0.778 5.558 1.00 0.00 H new ATOM 0 HG3 LYS A 29 10.609 -0.602 6.612 1.00 0.00 H new ATOM 0 HD2 LYS A 29 11.499 -1.979 5.067 1.00 0.00 H new ATOM 0 HD3 LYS A 29 10.278 -1.509 3.901 1.00 0.00 H new ATOM 0 HE2 LYS A 29 12.171 -0.816 2.773 1.00 0.00 H new ATOM 0 HE3 LYS A 29 11.792 0.660 3.638 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 14.124 0.097 3.845 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 13.372 0.020 5.366 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 13.739 -1.410 4.527 1.00 0.00 H new ATOM 420 N CYS A 30 6.567 1.796 5.900 1.00 0.00 N ATOM 421 CA CYS A 30 5.936 3.114 5.856 1.00 0.00 C ATOM 422 C CYS A 30 4.459 3.037 6.246 1.00 0.00 C ATOM 423 O CYS A 30 3.744 4.038 6.209 1.00 0.00 O ATOM 424 CB CYS A 30 6.079 3.737 4.466 1.00 0.00 C ATOM 425 SG CYS A 30 5.289 2.795 3.149 1.00 0.00 S ATOM 0 H CYS A 30 6.198 1.127 5.224 1.00 0.00 H new ATOM 0 HA CYS A 30 6.448 3.747 6.581 1.00 0.00 H new ATOM 0 HB2 CYS A 30 5.654 4.741 4.485 1.00 0.00 H new ATOM 0 HB3 CYS A 30 7.139 3.844 4.235 1.00 0.00 H new ATOM 0 HG CYS A 30 6.174 2.046 2.560 1.00 0.00 H new ATOM 430 N ASP A 31 4.012 1.844 6.625 1.00 0.00 N ATOM 431 CA ASP A 31 2.627 1.624 7.034 1.00 0.00 C ATOM 432 C ASP A 31 1.634 1.979 5.928 1.00 0.00 C ATOM 433 O ASP A 31 0.444 2.163 6.188 1.00 0.00 O ATOM 434 CB ASP A 31 2.319 2.425 8.298 1.00 0.00 C ATOM 435 CG ASP A 31 3.134 1.953 9.487 1.00 0.00 C ATOM 436 OD1 ASP A 31 4.376 1.901 9.372 1.00 0.00 O ATOM 437 OD2 ASP A 31 2.528 1.639 10.535 1.00 0.00 O ATOM 0 H ASP A 31 4.594 1.007 6.658 1.00 0.00 H new ATOM 0 HA ASP A 31 2.514 0.560 7.241 1.00 0.00 H new ATOM 0 HB2 ASP A 31 2.522 3.480 8.116 1.00 0.00 H new ATOM 0 HB3 ASP A 31 1.257 2.340 8.530 1.00 0.00 H new ATOM 442 N ARG A 32 2.124 2.057 4.693 1.00 0.00 N ATOM 443 CA ARG A 32 1.273 2.374 3.550 1.00 0.00 C ATOM 444 C ARG A 32 0.341 1.209 3.235 1.00 0.00 C ATOM 445 O ARG A 32 0.728 0.043 3.341 1.00 0.00 O ATOM 446 CB ARG A 32 2.138 2.685 2.325 1.00 0.00 C ATOM 447 CG ARG A 32 1.827 4.006 1.655 1.00 0.00 C ATOM 448 CD ARG A 32 2.231 5.190 2.524 1.00 0.00 C ATOM 449 NE ARG A 32 3.593 5.636 2.229 1.00 0.00 N ATOM 450 CZ ARG A 32 3.896 6.625 1.384 1.00 0.00 C ATOM 451 NH1 ARG A 32 2.942 7.308 0.771 1.00 0.00 N ATOM 452 NH2 ARG A 32 5.165 6.933 1.154 1.00 0.00 N ATOM 0 H ARG A 32 3.105 1.905 4.459 1.00 0.00 H new ATOM 0 HA ARG A 32 0.671 3.247 3.801 1.00 0.00 H new ATOM 0 HB2 ARG A 32 3.186 2.683 2.626 1.00 0.00 H new ATOM 0 HB3 ARG A 32 2.014 1.884 1.596 1.00 0.00 H new ATOM 0 HG2 ARG A 32 2.350 4.061 0.700 1.00 0.00 H new ATOM 0 HG3 ARG A 32 0.760 4.061 1.438 1.00 0.00 H new ATOM 0 HD2 ARG A 32 1.535 6.014 2.364 1.00 0.00 H new ATOM 0 HD3 ARG A 32 2.159 4.912 3.575 1.00 0.00 H new ATOM 0 HE ARG A 32 4.362 5.160 2.700 1.00 0.00 H new ATOM 0 HH11 ARG A 32 1.962 7.081 0.942 1.00 0.00 H new ATOM 0 HH12 ARG A 32 3.187 8.061 0.128 1.00 0.00 H new ATOM 0 HH21 ARG A 32 5.908 6.415 1.622 1.00 0.00 H new ATOM 0 HH22 ARG A 32 5.398 7.688 0.509 1.00 0.00 H new ATOM 466 N TRP A 33 -0.888 1.531 2.852 1.00 0.00 N ATOM 467 CA TRP A 33 -1.870 0.511 2.522 1.00 0.00 C ATOM 468 C TRP A 33 -1.787 0.121 1.052 1.00 0.00 C ATOM 469 O TRP A 33 -1.960 0.961 0.173 1.00 0.00 O ATOM 470 CB TRP A 33 -3.281 0.997 2.860 1.00 0.00 C ATOM 471 CG TRP A 33 -3.567 1.002 4.332 1.00 0.00 C ATOM 472 CD1 TRP A 33 -3.264 1.993 5.223 1.00 0.00 C ATOM 473 CD2 TRP A 33 -4.212 -0.030 5.087 1.00 0.00 C ATOM 474 NE1 TRP A 33 -3.678 1.638 6.482 1.00 0.00 N ATOM 475 CE2 TRP A 33 -4.265 0.401 6.426 1.00 0.00 C ATOM 476 CE3 TRP A 33 -4.751 -1.278 4.763 1.00 0.00 C ATOM 477 CZ2 TRP A 33 -4.834 -0.371 7.435 1.00 0.00 C ATOM 478 CZ3 TRP A 33 -5.316 -2.039 5.768 1.00 0.00 C ATOM 479 CH2 TRP A 33 -5.354 -1.583 7.088 1.00 0.00 C ATOM 0 H TRP A 33 -1.226 2.489 2.763 1.00 0.00 H new ATOM 0 HA TRP A 33 -1.648 -0.372 3.121 1.00 0.00 H new ATOM 0 HB2 TRP A 33 -3.415 2.005 2.467 1.00 0.00 H new ATOM 0 HB3 TRP A 33 -4.008 0.359 2.357 1.00 0.00 H new ATOM 0 HD1 TRP A 33 -2.771 2.920 4.973 1.00 0.00 H new ATOM 0 HE1 TRP A 33 -3.567 2.203 7.324 1.00 0.00 H new ATOM 0 HE3 TRP A 33 -4.726 -1.641 3.746 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 -4.863 -0.022 8.457 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 -5.736 -3.005 5.529 1.00 0.00 H new ATOM 0 HH2 TRP A 33 -5.804 -2.203 7.849 1.00 0.00 H new ATOM 490 N VAL A 34 -1.515 -1.155 0.788 1.00 0.00 N ATOM 491 CA VAL A 34 -1.405 -1.642 -0.579 1.00 0.00 C ATOM 492 C VAL A 34 -2.574 -2.565 -0.902 1.00 0.00 C ATOM 493 O VAL A 34 -2.998 -3.359 -0.065 1.00 0.00 O ATOM 494 CB VAL A 34 -0.083 -2.411 -0.808 1.00 0.00 C ATOM 495 CG1 VAL A 34 0.215 -2.547 -2.296 1.00 0.00 C ATOM 496 CG2 VAL A 34 1.068 -1.723 -0.089 1.00 0.00 C ATOM 0 H VAL A 34 -1.367 -1.867 1.503 1.00 0.00 H new ATOM 0 HA VAL A 34 -1.419 -0.772 -1.235 1.00 0.00 H new ATOM 0 HB VAL A 34 -0.196 -3.413 -0.393 1.00 0.00 H new ATOM 0 HG11 VAL A 34 1.150 -3.091 -2.432 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -0.595 -3.091 -2.781 1.00 0.00 H new ATOM 0 HG13 VAL A 34 0.304 -1.556 -2.741 1.00 0.00 H new ATOM 0 HG21 VAL A 34 1.989 -2.279 -0.262 1.00 0.00 H new ATOM 0 HG22 VAL A 34 1.180 -0.708 -0.470 1.00 0.00 H new ATOM 0 HG23 VAL A 34 0.860 -1.689 0.981 1.00 0.00 H new ATOM 506 N HIS A 35 -3.093 -2.455 -2.118 1.00 0.00 N ATOM 507 CA HIS A 35 -4.218 -3.277 -2.545 1.00 0.00 C ATOM 508 C HIS A 35 -3.846 -4.751 -2.493 1.00 0.00 C ATOM 509 O HIS A 35 -2.894 -5.188 -3.142 1.00 0.00 O ATOM 510 CB HIS A 35 -4.646 -2.901 -3.960 1.00 0.00 C ATOM 511 CG HIS A 35 -5.911 -2.105 -4.035 1.00 0.00 C ATOM 512 ND1 HIS A 35 -6.107 -1.187 -5.034 1.00 0.00 N ATOM 513 CD2 HIS A 35 -7.004 -2.124 -3.232 1.00 0.00 C ATOM 514 CE1 HIS A 35 -7.303 -0.672 -4.824 1.00 0.00 C ATOM 515 NE2 HIS A 35 -7.887 -1.208 -3.744 1.00 0.00 N ATOM 0 H HIS A 35 -2.753 -1.805 -2.826 1.00 0.00 H new ATOM 0 HA HIS A 35 -5.051 -3.098 -1.865 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -3.844 -2.330 -4.429 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -4.771 -3.814 -4.543 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -7.151 -2.741 -2.358 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -7.755 0.087 -5.445 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -8.810 -0.979 -3.374 1.00 0.00 H new ATOM 523 N SER A 36 -4.593 -5.506 -1.706 1.00 0.00 N ATOM 524 CA SER A 36 -4.349 -6.929 -1.549 1.00 0.00 C ATOM 525 C SER A 36 -4.381 -7.669 -2.886 1.00 0.00 C ATOM 526 O SER A 36 -3.495 -8.464 -3.186 1.00 0.00 O ATOM 527 CB SER A 36 -5.370 -7.532 -0.587 1.00 0.00 C ATOM 528 OG SER A 36 -6.656 -7.598 -1.176 1.00 0.00 O ATOM 0 H SER A 36 -5.380 -5.153 -1.162 1.00 0.00 H new ATOM 0 HA SER A 36 -3.347 -7.047 -1.137 1.00 0.00 H new ATOM 0 HB2 SER A 36 -5.050 -8.532 -0.294 1.00 0.00 H new ATOM 0 HB3 SER A 36 -5.414 -6.932 0.322 1.00 0.00 H new ATOM 0 HG SER A 36 -7.288 -7.990 -0.538 1.00 0.00 H new ATOM 534 N LYS A 37 -5.411 -7.422 -3.680 1.00 0.00 N ATOM 535 CA LYS A 37 -5.551 -8.095 -4.966 1.00 0.00 C ATOM 536 C LYS A 37 -4.555 -7.565 -5.993 1.00 0.00 C ATOM 537 O LYS A 37 -4.001 -8.327 -6.787 1.00 0.00 O ATOM 538 CB LYS A 37 -6.978 -7.933 -5.486 1.00 0.00 C ATOM 539 CG LYS A 37 -7.620 -9.241 -5.910 1.00 0.00 C ATOM 540 CD LYS A 37 -9.083 -9.048 -6.273 1.00 0.00 C ATOM 541 CE LYS A 37 -9.531 -10.046 -7.326 1.00 0.00 C ATOM 542 NZ LYS A 37 -11.007 -10.023 -7.530 1.00 0.00 N ATOM 0 H LYS A 37 -6.159 -6.765 -3.460 1.00 0.00 H new ATOM 0 HA LYS A 37 -5.337 -9.153 -4.814 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -7.589 -7.472 -4.710 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -6.972 -7.249 -6.334 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -7.083 -9.652 -6.765 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -7.537 -9.968 -5.102 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -9.698 -9.159 -5.380 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -9.237 -8.034 -6.642 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -9.032 -9.825 -8.269 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -9.222 -11.048 -7.029 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -11.268 -10.719 -8.257 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -11.485 -10.259 -6.637 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -11.300 -9.074 -7.839 1.00 0.00 H new ATOM 556 N CYS A 38 -4.344 -6.257 -5.982 1.00 0.00 N ATOM 557 CA CYS A 38 -3.428 -5.627 -6.924 1.00 0.00 C ATOM 558 C CYS A 38 -1.990 -6.067 -6.688 1.00 0.00 C ATOM 559 O CYS A 38 -1.257 -6.340 -7.639 1.00 0.00 O ATOM 560 CB CYS A 38 -3.549 -4.112 -6.828 1.00 0.00 C ATOM 561 SG CYS A 38 -5.220 -3.520 -7.145 1.00 0.00 S ATOM 0 H CYS A 38 -4.793 -5.611 -5.333 1.00 0.00 H new ATOM 0 HA CYS A 38 -3.703 -5.945 -7.930 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -3.237 -3.790 -5.834 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -2.865 -3.652 -7.541 1.00 0.00 H new ATOM 0 HG CYS A 38 -5.449 -2.462 -6.426 1.00 0.00 H new ATOM 566 N GLU A 39 -1.585 -6.144 -5.426 1.00 0.00 N ATOM 567 CA GLU A 39 -0.227 -6.564 -5.096 1.00 0.00 C ATOM 568 C GLU A 39 -0.046 -8.068 -5.296 1.00 0.00 C ATOM 569 O GLU A 39 0.887 -8.666 -4.764 1.00 0.00 O ATOM 570 CB GLU A 39 0.114 -6.183 -3.659 1.00 0.00 C ATOM 571 CG GLU A 39 1.572 -6.424 -3.298 1.00 0.00 C ATOM 572 CD GLU A 39 2.488 -5.330 -3.807 1.00 0.00 C ATOM 573 OE1 GLU A 39 2.253 -4.838 -4.929 1.00 0.00 O ATOM 574 OE2 GLU A 39 3.440 -4.964 -3.085 1.00 0.00 O ATOM 0 H GLU A 39 -2.171 -5.924 -4.620 1.00 0.00 H new ATOM 0 HA GLU A 39 0.454 -6.047 -5.773 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -0.121 -5.130 -3.505 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -0.520 -6.754 -2.980 1.00 0.00 H new ATOM 0 HG2 GLU A 39 1.667 -6.497 -2.215 1.00 0.00 H new ATOM 0 HG3 GLU A 39 1.891 -7.381 -3.711 1.00 0.00 H new ATOM 581 N ASN A 40 -0.936 -8.682 -6.070 1.00 0.00 N ATOM 582 CA ASN A 40 -0.854 -10.110 -6.335 1.00 0.00 C ATOM 583 C ASN A 40 -0.851 -10.908 -5.035 1.00 0.00 C ATOM 584 O ASN A 40 -0.293 -12.005 -4.969 1.00 0.00 O ATOM 585 CB ASN A 40 0.405 -10.416 -7.148 1.00 0.00 C ATOM 586 CG ASN A 40 0.431 -9.678 -8.474 1.00 0.00 C ATOM 587 OD1 ASN A 40 -0.217 -8.645 -8.636 1.00 0.00 O ATOM 588 ND2 ASN A 40 1.183 -10.209 -9.432 1.00 0.00 N ATOM 0 H ASN A 40 -1.720 -8.212 -6.523 1.00 0.00 H new ATOM 0 HA ASN A 40 -1.732 -10.405 -6.909 1.00 0.00 H new ATOM 0 HB2 ASN A 40 1.285 -10.143 -6.566 1.00 0.00 H new ATOM 0 HB3 ASN A 40 0.464 -11.489 -7.331 1.00 0.00 H new ATOM 0 HD21 ASN A 40 1.239 -9.758 -10.345 1.00 0.00 H new ATOM 0 HD22 ASN A 40 1.704 -11.068 -9.254 1.00 0.00 H new ATOM 595 N LEU A 41 -1.480 -10.351 -4.005 1.00 0.00 N ATOM 596 CA LEU A 41 -1.553 -11.011 -2.705 1.00 0.00 C ATOM 597 C LEU A 41 -2.665 -12.053 -2.677 1.00 0.00 C ATOM 598 O LEU A 41 -3.841 -11.707 -2.584 1.00 0.00 O ATOM 599 CB LEU A 41 -1.812 -9.991 -1.597 1.00 0.00 C ATOM 600 CG LEU A 41 -0.583 -9.268 -1.060 1.00 0.00 C ATOM 601 CD1 LEU A 41 -0.976 -7.902 -0.529 1.00 0.00 C ATOM 602 CD2 LEU A 41 0.068 -10.096 0.032 1.00 0.00 C ATOM 0 H LEU A 41 -1.946 -9.445 -4.045 1.00 0.00 H new ATOM 0 HA LEU A 41 -0.595 -11.503 -2.539 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -2.514 -9.246 -1.972 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -2.302 -10.501 -0.767 1.00 0.00 H new ATOM 0 HG LEU A 41 0.135 -9.133 -1.869 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -0.092 -7.392 -0.147 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -1.416 -7.312 -1.333 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -1.703 -8.019 0.275 1.00 0.00 H new ATOM 0 HD21 LEU A 41 0.946 -9.573 0.411 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -0.642 -10.249 0.845 1.00 0.00 H new ATOM 0 HD23 LEU A 41 0.369 -11.062 -0.374 1.00 0.00 H new ATOM 614 N SER A 42 -2.295 -13.328 -2.733 1.00 0.00 N ATOM 615 CA SER A 42 -3.286 -14.399 -2.688 1.00 0.00 C ATOM 616 C SER A 42 -4.024 -14.359 -1.354 1.00 0.00 C ATOM 617 O SER A 42 -3.462 -13.956 -0.341 1.00 0.00 O ATOM 618 CB SER A 42 -2.624 -15.763 -2.887 1.00 0.00 C ATOM 619 OG SER A 42 -1.483 -15.662 -3.721 1.00 0.00 O ATOM 0 H SER A 42 -1.328 -13.644 -2.809 1.00 0.00 H new ATOM 0 HA SER A 42 -3.999 -14.249 -3.499 1.00 0.00 H new ATOM 0 HB2 SER A 42 -2.335 -16.175 -1.920 1.00 0.00 H new ATOM 0 HB3 SER A 42 -3.340 -16.457 -3.328 1.00 0.00 H new ATOM 0 HG SER A 42 -1.078 -16.548 -3.830 1.00 0.00 H new ATOM 625 N ASP A 43 -5.284 -14.760 -1.354 1.00 0.00 N ATOM 626 CA ASP A 43 -6.074 -14.745 -0.129 1.00 0.00 C ATOM 627 C ASP A 43 -5.458 -15.631 0.940 1.00 0.00 C ATOM 628 O ASP A 43 -5.377 -15.257 2.110 1.00 0.00 O ATOM 629 CB ASP A 43 -7.514 -15.165 -0.423 1.00 0.00 C ATOM 630 CG ASP A 43 -8.367 -14.000 -0.888 1.00 0.00 C ATOM 631 OD1 ASP A 43 -8.309 -12.930 -0.245 1.00 0.00 O ATOM 632 OD2 ASP A 43 -9.090 -14.155 -1.895 1.00 0.00 O ATOM 0 H ASP A 43 -5.780 -15.097 -2.179 1.00 0.00 H new ATOM 0 HA ASP A 43 -6.080 -13.726 0.257 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -7.515 -15.942 -1.188 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -7.954 -15.600 0.474 1.00 0.00 H new ATOM 637 N GLU A 44 -5.012 -16.799 0.522 1.00 0.00 N ATOM 638 CA GLU A 44 -4.387 -17.761 1.414 1.00 0.00 C ATOM 639 C GLU A 44 -3.110 -17.190 1.978 1.00 0.00 C ATOM 640 O GLU A 44 -2.877 -17.190 3.187 1.00 0.00 O ATOM 641 CB GLU A 44 -4.095 -19.069 0.658 1.00 0.00 C ATOM 642 CG GLU A 44 -2.625 -19.458 0.605 1.00 0.00 C ATOM 643 CD GLU A 44 -2.415 -20.953 0.716 1.00 0.00 C ATOM 644 OE1 GLU A 44 -3.217 -21.613 1.410 1.00 0.00 O ATOM 645 OE2 GLU A 44 -1.448 -21.465 0.112 1.00 0.00 O ATOM 0 H GLU A 44 -5.072 -17.110 -0.447 1.00 0.00 H new ATOM 0 HA GLU A 44 -5.069 -17.975 2.237 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -4.654 -19.878 1.129 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -4.469 -18.975 -0.362 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -2.192 -19.102 -0.330 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -2.091 -18.959 1.414 1.00 0.00 H new ATOM 652 N MET A 45 -2.300 -16.678 1.079 1.00 0.00 N ATOM 653 CA MET A 45 -1.043 -16.077 1.464 1.00 0.00 C ATOM 654 C MET A 45 -1.325 -14.837 2.300 1.00 0.00 C ATOM 655 O MET A 45 -0.612 -14.547 3.258 1.00 0.00 O ATOM 656 CB MET A 45 -0.184 -15.757 0.232 1.00 0.00 C ATOM 657 CG MET A 45 -0.698 -14.611 -0.612 1.00 0.00 C ATOM 658 SD MET A 45 0.458 -13.240 -0.681 1.00 0.00 S ATOM 659 CE MET A 45 0.636 -12.894 1.067 1.00 0.00 C ATOM 0 H MET A 45 -2.489 -16.666 0.077 1.00 0.00 H new ATOM 0 HA MET A 45 -0.469 -16.781 2.066 1.00 0.00 H new ATOM 0 HB2 MET A 45 0.828 -15.523 0.562 1.00 0.00 H new ATOM 0 HB3 MET A 45 -0.118 -16.649 -0.391 1.00 0.00 H new ATOM 0 HG2 MET A 45 -0.895 -14.968 -1.623 1.00 0.00 H new ATOM 0 HG3 MET A 45 -1.648 -14.262 -0.206 1.00 0.00 H new ATOM 0 HE1 MET A 45 1.417 -12.148 1.213 1.00 0.00 H new ATOM 0 HE2 MET A 45 -0.307 -12.514 1.461 1.00 0.00 H new ATOM 0 HE3 MET A 45 0.906 -13.809 1.593 1.00 0.00 H new ATOM 669 N TYR A 46 -2.412 -14.148 1.957 1.00 0.00 N ATOM 670 CA TYR A 46 -2.840 -12.969 2.695 1.00 0.00 C ATOM 671 C TYR A 46 -3.365 -13.388 4.063 1.00 0.00 C ATOM 672 O TYR A 46 -3.246 -12.651 5.044 1.00 0.00 O ATOM 673 CB TYR A 46 -3.926 -12.211 1.927 1.00 0.00 C ATOM 674 CG TYR A 46 -4.138 -10.798 2.422 1.00 0.00 C ATOM 675 CD1 TYR A 46 -5.005 -10.527 3.475 1.00 0.00 C ATOM 676 CD2 TYR A 46 -3.471 -9.731 1.835 1.00 0.00 C ATOM 677 CE1 TYR A 46 -5.197 -9.233 3.928 1.00 0.00 C ATOM 678 CE2 TYR A 46 -3.659 -8.437 2.280 1.00 0.00 C ATOM 679 CZ TYR A 46 -4.522 -8.191 3.325 1.00 0.00 C ATOM 680 OH TYR A 46 -4.706 -6.900 3.771 1.00 0.00 O ATOM 0 H TYR A 46 -3.012 -14.390 1.169 1.00 0.00 H new ATOM 0 HA TYR A 46 -1.985 -12.305 2.820 1.00 0.00 H new ATOM 0 HB2 TYR A 46 -3.660 -12.182 0.870 1.00 0.00 H new ATOM 0 HB3 TYR A 46 -4.865 -12.760 2.004 1.00 0.00 H new ATOM 0 HD1 TYR A 46 -5.537 -11.339 3.947 1.00 0.00 H new ATOM 0 HD2 TYR A 46 -2.793 -9.916 1.015 1.00 0.00 H new ATOM 0 HE1 TYR A 46 -5.872 -9.040 4.749 1.00 0.00 H new ATOM 0 HE2 TYR A 46 -3.131 -7.621 1.810 1.00 0.00 H new ATOM 0 HH TYR A 46 -3.979 -6.658 4.382 1.00 0.00 H new ATOM 690 N GLU A 47 -3.939 -14.589 4.115 1.00 0.00 N ATOM 691 CA GLU A 47 -4.479 -15.132 5.354 1.00 0.00 C ATOM 692 C GLU A 47 -3.354 -15.543 6.294 1.00 0.00 C ATOM 693 O GLU A 47 -3.472 -15.408 7.510 1.00 0.00 O ATOM 694 CB GLU A 47 -5.384 -16.329 5.074 1.00 0.00 C ATOM 695 CG GLU A 47 -6.730 -15.946 4.485 1.00 0.00 C ATOM 696 CD GLU A 47 -7.889 -16.652 5.161 1.00 0.00 C ATOM 697 OE1 GLU A 47 -8.217 -17.784 4.747 1.00 0.00 O ATOM 698 OE2 GLU A 47 -8.469 -16.073 6.102 1.00 0.00 O ATOM 0 H GLU A 47 -4.041 -15.205 3.308 1.00 0.00 H new ATOM 0 HA GLU A 47 -5.071 -14.351 5.831 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -4.875 -17.006 4.388 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -5.545 -16.877 6.002 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -6.866 -14.868 4.572 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -6.737 -16.183 3.421 1.00 0.00 H new ATOM 705 N ILE A 48 -2.276 -16.062 5.725 1.00 0.00 N ATOM 706 CA ILE A 48 -1.144 -16.506 6.531 1.00 0.00 C ATOM 707 C ILE A 48 -0.602 -15.366 7.391 1.00 0.00 C ATOM 708 O ILE A 48 -0.291 -15.576 8.561 1.00 0.00 O ATOM 709 CB ILE A 48 -0.022 -17.095 5.643 1.00 0.00 C ATOM 710 CG1 ILE A 48 -0.477 -18.432 5.053 1.00 0.00 C ATOM 711 CG2 ILE A 48 1.270 -17.274 6.433 1.00 0.00 C ATOM 712 CD1 ILE A 48 -0.084 -18.627 3.607 1.00 0.00 C ATOM 0 H ILE A 48 -2.159 -16.186 4.719 1.00 0.00 H new ATOM 0 HA ILE A 48 -1.502 -17.294 7.194 1.00 0.00 H new ATOM 0 HB ILE A 48 0.179 -16.395 4.832 1.00 0.00 H new ATOM 0 HG12 ILE A 48 -0.055 -19.243 5.647 1.00 0.00 H new ATOM 0 HG13 ILE A 48 -1.561 -18.506 5.138 1.00 0.00 H new ATOM 0 HG21 ILE A 48 2.040 -17.689 5.782 1.00 0.00 H new ATOM 0 HG22 ILE A 48 1.600 -16.308 6.814 1.00 0.00 H new ATOM 0 HG23 ILE A 48 1.095 -17.953 7.268 1.00 0.00 H new ATOM 0 HD11 ILE A 48 -0.441 -19.597 3.260 1.00 0.00 H new ATOM 0 HD12 ILE A 48 -0.528 -17.838 3.000 1.00 0.00 H new ATOM 0 HD13 ILE A 48 1.001 -18.587 3.516 1.00 0.00 H new ATOM 724 N LEU A 49 -0.523 -14.157 6.837 1.00 0.00 N ATOM 725 CA LEU A 49 -0.039 -13.024 7.623 1.00 0.00 C ATOM 726 C LEU A 49 -1.058 -12.678 8.693 1.00 0.00 C ATOM 727 O LEU A 49 -0.715 -12.390 9.839 1.00 0.00 O ATOM 728 CB LEU A 49 0.245 -11.783 6.760 1.00 0.00 C ATOM 729 CG LEU A 49 0.840 -12.024 5.366 1.00 0.00 C ATOM 730 CD1 LEU A 49 1.645 -13.320 5.308 1.00 0.00 C ATOM 731 CD2 LEU A 49 -0.262 -12.024 4.320 1.00 0.00 C ATOM 0 H LEU A 49 -0.780 -13.940 5.874 1.00 0.00 H new ATOM 0 HA LEU A 49 0.905 -13.324 8.078 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -0.689 -11.234 6.639 1.00 0.00 H new ATOM 0 HB3 LEU A 49 0.927 -11.136 7.312 1.00 0.00 H new ATOM 0 HG LEU A 49 1.531 -11.208 5.152 1.00 0.00 H new ATOM 0 HD11 LEU A 49 2.049 -13.453 4.304 1.00 0.00 H new ATOM 0 HD12 LEU A 49 2.464 -13.272 6.025 1.00 0.00 H new ATOM 0 HD13 LEU A 49 0.997 -14.162 5.553 1.00 0.00 H new ATOM 0 HD21 LEU A 49 0.172 -12.196 3.335 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -0.977 -12.815 4.545 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -0.772 -11.061 4.329 1.00 0.00 H new ATOM 743 N SER A 50 -2.315 -12.705 8.286 1.00 0.00 N ATOM 744 CA SER A 50 -3.437 -12.394 9.169 1.00 0.00 C ATOM 745 C SER A 50 -3.649 -13.465 10.239 1.00 0.00 C ATOM 746 O SER A 50 -4.343 -13.233 11.231 1.00 0.00 O ATOM 747 CB SER A 50 -4.722 -12.216 8.357 1.00 0.00 C ATOM 748 OG SER A 50 -4.654 -11.059 7.541 1.00 0.00 O ATOM 0 H SER A 50 -2.592 -12.943 7.334 1.00 0.00 H new ATOM 0 HA SER A 50 -3.191 -11.462 9.678 1.00 0.00 H new ATOM 0 HB2 SER A 50 -4.887 -13.095 7.734 1.00 0.00 H new ATOM 0 HB3 SER A 50 -5.575 -12.139 9.032 1.00 0.00 H new ATOM 0 HG SER A 50 -4.257 -11.292 6.676 1.00 0.00 H new ATOM 754 N ASN A 51 -3.044 -14.636 10.040 1.00 0.00 N ATOM 755 CA ASN A 51 -3.166 -15.738 10.992 1.00 0.00 C ATOM 756 C ASN A 51 -1.966 -15.760 11.931 1.00 0.00 C ATOM 757 O ASN A 51 -2.044 -16.269 13.050 1.00 0.00 O ATOM 758 CB ASN A 51 -3.278 -17.075 10.251 1.00 0.00 C ATOM 759 CG ASN A 51 -4.704 -17.581 10.185 1.00 0.00 C ATOM 760 OD1 ASN A 51 -5.179 -18.259 11.096 1.00 0.00 O ATOM 761 ND2 ASN A 51 -5.398 -17.253 9.100 1.00 0.00 N ATOM 0 H ASN A 51 -2.464 -14.845 9.227 1.00 0.00 H new ATOM 0 HA ASN A 51 -4.071 -15.588 11.580 1.00 0.00 H new ATOM 0 HB2 ASN A 51 -2.889 -16.960 9.239 1.00 0.00 H new ATOM 0 HB3 ASN A 51 -2.655 -17.817 10.750 1.00 0.00 H new ATOM 0 HD21 ASN A 51 -6.364 -17.565 8.999 1.00 0.00 H new ATOM 0 HD22 ASN A 51 -4.965 -16.689 8.369 1.00 0.00 H new ATOM 768 N LEU A 52 -0.861 -15.188 11.467 1.00 0.00 N ATOM 769 CA LEU A 52 0.354 -15.107 12.245 1.00 0.00 C ATOM 770 C LEU A 52 0.150 -14.228 13.461 1.00 0.00 C ATOM 771 O LEU A 52 -0.809 -13.461 13.549 1.00 0.00 O ATOM 772 CB LEU A 52 1.498 -14.575 11.385 1.00 0.00 C ATOM 773 CG LEU A 52 2.232 -15.640 10.569 1.00 0.00 C ATOM 774 CD1 LEU A 52 2.457 -15.158 9.146 1.00 0.00 C ATOM 775 CD2 LEU A 52 3.555 -16.000 11.228 1.00 0.00 C ATOM 0 H LEU A 52 -0.790 -14.769 10.540 1.00 0.00 H new ATOM 0 HA LEU A 52 0.614 -16.109 12.588 1.00 0.00 H new ATOM 0 HB2 LEU A 52 1.102 -13.823 10.703 1.00 0.00 H new ATOM 0 HB3 LEU A 52 2.217 -14.072 12.032 1.00 0.00 H new ATOM 0 HG LEU A 52 1.612 -16.536 10.534 1.00 0.00 H new ATOM 0 HD11 LEU A 52 2.980 -15.928 8.579 1.00 0.00 H new ATOM 0 HD12 LEU A 52 1.496 -14.952 8.675 1.00 0.00 H new ATOM 0 HD13 LEU A 52 3.057 -14.248 9.161 1.00 0.00 H new ATOM 0 HD21 LEU A 52 4.063 -16.759 10.633 1.00 0.00 H new ATOM 0 HD22 LEU A 52 4.182 -15.111 11.294 1.00 0.00 H new ATOM 0 HD23 LEU A 52 3.369 -16.388 12.229 1.00 0.00 H new ATOM 787 N PRO A 53 1.060 -14.352 14.423 1.00 0.00 N ATOM 788 CA PRO A 53 1.015 -13.597 15.670 1.00 0.00 C ATOM 789 C PRO A 53 1.599 -12.192 15.531 1.00 0.00 C ATOM 790 O PRO A 53 1.873 -11.529 16.531 1.00 0.00 O ATOM 791 CB PRO A 53 1.873 -14.464 16.581 1.00 0.00 C ATOM 792 CG PRO A 53 2.923 -15.002 15.674 1.00 0.00 C ATOM 793 CD PRO A 53 2.223 -15.256 14.366 1.00 0.00 C ATOM 0 HA PRO A 53 0.001 -13.423 16.031 1.00 0.00 H new ATOM 0 HB2 PRO A 53 2.307 -13.882 17.394 1.00 0.00 H new ATOM 0 HB3 PRO A 53 1.290 -15.264 17.037 1.00 0.00 H new ATOM 0 HG2 PRO A 53 3.740 -14.291 15.552 1.00 0.00 H new ATOM 0 HG3 PRO A 53 3.356 -15.919 16.073 1.00 0.00 H new ATOM 0 HD2 PRO A 53 2.866 -15.031 13.515 1.00 0.00 H new ATOM 0 HD3 PRO A 53 1.918 -16.298 14.268 1.00 0.00 H new ATOM 801 N GLU A 54 1.786 -11.753 14.281 1.00 0.00 N ATOM 802 CA GLU A 54 2.332 -10.430 13.964 1.00 0.00 C ATOM 803 C GLU A 54 3.856 -10.446 13.951 1.00 0.00 C ATOM 804 O GLU A 54 4.495 -9.397 14.015 1.00 0.00 O ATOM 805 CB GLU A 54 1.815 -9.349 14.924 1.00 0.00 C ATOM 806 CG GLU A 54 0.504 -8.722 14.479 1.00 0.00 C ATOM 807 CD GLU A 54 0.710 -7.457 13.669 1.00 0.00 C ATOM 808 OE1 GLU A 54 1.192 -7.562 12.521 1.00 0.00 O ATOM 809 OE2 GLU A 54 0.389 -6.364 14.180 1.00 0.00 O ATOM 0 H GLU A 54 1.561 -12.310 13.456 1.00 0.00 H new ATOM 0 HA GLU A 54 1.982 -10.179 12.963 1.00 0.00 H new ATOM 0 HB2 GLU A 54 1.682 -9.786 15.914 1.00 0.00 H new ATOM 0 HB3 GLU A 54 2.569 -8.568 15.019 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -0.056 -9.443 13.884 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -0.102 -8.493 15.356 1.00 0.00 H new ATOM 816 N SER A 55 4.435 -11.640 13.862 1.00 0.00 N ATOM 817 CA SER A 55 5.883 -11.775 13.836 1.00 0.00 C ATOM 818 C SER A 55 6.444 -11.298 12.498 1.00 0.00 C ATOM 819 O SER A 55 7.570 -10.804 12.428 1.00 0.00 O ATOM 820 CB SER A 55 6.289 -13.228 14.090 1.00 0.00 C ATOM 821 OG SER A 55 7.510 -13.299 14.807 1.00 0.00 O ATOM 0 H SER A 55 3.925 -12.522 13.807 1.00 0.00 H new ATOM 0 HA SER A 55 6.298 -11.152 14.628 1.00 0.00 H new ATOM 0 HB2 SER A 55 5.504 -13.735 14.651 1.00 0.00 H new ATOM 0 HB3 SER A 55 6.391 -13.752 13.140 1.00 0.00 H new ATOM 0 HG SER A 55 7.747 -14.238 14.958 1.00 0.00 H new ATOM 827 N VAL A 56 5.645 -11.435 11.442 1.00 0.00 N ATOM 828 CA VAL A 56 6.038 -11.013 10.123 1.00 0.00 C ATOM 829 C VAL A 56 5.795 -9.534 9.951 1.00 0.00 C ATOM 830 O VAL A 56 5.306 -8.847 10.847 1.00 0.00 O ATOM 831 CB VAL A 56 5.267 -11.770 9.013 1.00 0.00 C ATOM 832 CG1 VAL A 56 6.103 -11.879 7.744 1.00 0.00 C ATOM 833 CG2 VAL A 56 4.840 -13.145 9.487 1.00 0.00 C ATOM 0 H VAL A 56 4.711 -11.842 11.489 1.00 0.00 H new ATOM 0 HA VAL A 56 7.100 -11.239 10.025 1.00 0.00 H new ATOM 0 HB VAL A 56 4.370 -11.195 8.783 1.00 0.00 H new ATOM 0 HG11 VAL A 56 5.538 -12.415 6.981 1.00 0.00 H new ATOM 0 HG12 VAL A 56 6.346 -10.880 7.381 1.00 0.00 H new ATOM 0 HG13 VAL A 56 7.024 -12.420 7.960 1.00 0.00 H new ATOM 0 HG21 VAL A 56 4.301 -13.654 8.688 1.00 0.00 H new ATOM 0 HG22 VAL A 56 5.721 -13.726 9.758 1.00 0.00 H new ATOM 0 HG23 VAL A 56 4.190 -13.045 10.356 1.00 0.00 H new ATOM 843 N ALA A 57 6.124 -9.077 8.777 1.00 0.00 N ATOM 844 CA ALA A 57 5.953 -7.693 8.393 1.00 0.00 C ATOM 845 C ALA A 57 5.632 -7.606 6.912 1.00 0.00 C ATOM 846 O ALA A 57 6.297 -8.238 6.089 1.00 0.00 O ATOM 847 CB ALA A 57 7.204 -6.894 8.710 1.00 0.00 C ATOM 0 H ALA A 57 6.526 -9.660 8.043 1.00 0.00 H new ATOM 0 HA ALA A 57 5.125 -7.270 8.961 1.00 0.00 H new ATOM 0 HB1 ALA A 57 7.057 -5.855 8.414 1.00 0.00 H new ATOM 0 HB2 ALA A 57 7.405 -6.942 9.780 1.00 0.00 H new ATOM 0 HB3 ALA A 57 8.050 -7.311 8.163 1.00 0.00 H new ATOM 853 N TYR A 58 4.628 -6.816 6.565 1.00 0.00 N ATOM 854 CA TYR A 58 4.262 -6.655 5.176 1.00 0.00 C ATOM 855 C TYR A 58 4.852 -5.376 4.641 1.00 0.00 C ATOM 856 O TYR A 58 4.528 -4.286 5.100 1.00 0.00 O ATOM 857 CB TYR A 58 2.747 -6.667 5.000 1.00 0.00 C ATOM 858 CG TYR A 58 2.320 -6.465 3.573 1.00 0.00 C ATOM 859 CD1 TYR A 58 2.344 -5.203 3.005 1.00 0.00 C ATOM 860 CD2 TYR A 58 1.895 -7.532 2.796 1.00 0.00 C ATOM 861 CE1 TYR A 58 1.956 -5.001 1.700 1.00 0.00 C ATOM 862 CE2 TYR A 58 1.505 -7.340 1.488 1.00 0.00 C ATOM 863 CZ TYR A 58 1.537 -6.070 0.944 1.00 0.00 C ATOM 864 OH TYR A 58 1.149 -5.868 -0.357 1.00 0.00 O ATOM 0 H TYR A 58 4.060 -6.283 7.223 1.00 0.00 H new ATOM 0 HA TYR A 58 4.664 -7.496 4.611 1.00 0.00 H new ATOM 0 HB2 TYR A 58 2.352 -7.617 5.361 1.00 0.00 H new ATOM 0 HB3 TYR A 58 2.309 -5.884 5.619 1.00 0.00 H new ATOM 0 HD1 TYR A 58 2.673 -4.362 3.597 1.00 0.00 H new ATOM 0 HD2 TYR A 58 1.869 -8.525 3.221 1.00 0.00 H new ATOM 0 HE1 TYR A 58 1.981 -4.009 1.273 1.00 0.00 H new ATOM 0 HE2 TYR A 58 1.176 -8.178 0.891 1.00 0.00 H new ATOM 0 HH TYR A 58 1.642 -5.108 -0.731 1.00 0.00 H new ATOM 874 N THR A 59 5.741 -5.520 3.679 1.00 0.00 N ATOM 875 CA THR A 59 6.401 -4.372 3.091 1.00 0.00 C ATOM 876 C THR A 59 5.888 -4.108 1.681 1.00 0.00 C ATOM 877 O THR A 59 5.793 -5.019 0.858 1.00 0.00 O ATOM 878 CB THR A 59 7.926 -4.540 3.089 1.00 0.00 C ATOM 879 OG1 THR A 59 8.368 -5.261 4.228 1.00 0.00 O ATOM 880 CG2 THR A 59 8.666 -3.216 3.072 1.00 0.00 C ATOM 0 H THR A 59 6.023 -6.419 3.288 1.00 0.00 H new ATOM 0 HA THR A 59 6.161 -3.507 3.710 1.00 0.00 H new ATOM 0 HB THR A 59 8.151 -5.087 2.174 1.00 0.00 H new ATOM 0 HG1 THR A 59 9.343 -5.354 4.198 1.00 0.00 H new ATOM 0 HG21 THR A 59 9.740 -3.400 3.071 1.00 0.00 H new ATOM 0 HG22 THR A 59 8.393 -2.658 2.176 1.00 0.00 H new ATOM 0 HG23 THR A 59 8.397 -2.638 3.956 1.00 0.00 H new ATOM 888 N CYS A 60 5.546 -2.854 1.415 1.00 0.00 N ATOM 889 CA CYS A 60 5.022 -2.460 0.119 1.00 0.00 C ATOM 890 C CYS A 60 6.142 -2.394 -0.915 1.00 0.00 C ATOM 891 O CYS A 60 7.323 -2.339 -0.573 1.00 0.00 O ATOM 892 CB CYS A 60 4.297 -1.108 0.230 1.00 0.00 C ATOM 893 SG CYS A 60 5.389 0.319 0.444 1.00 0.00 S ATOM 0 H CYS A 60 5.624 -2.090 2.086 1.00 0.00 H new ATOM 0 HA CYS A 60 4.304 -3.210 -0.211 1.00 0.00 H new ATOM 0 HB2 CYS A 60 3.697 -0.958 -0.667 1.00 0.00 H new ATOM 0 HB3 CYS A 60 3.606 -1.149 1.072 1.00 0.00 H new ATOM 0 HG CYS A 60 4.984 1.027 1.456 1.00 0.00 H new ATOM 898 N VAL A 61 5.754 -2.438 -2.183 1.00 0.00 N ATOM 899 CA VAL A 61 6.708 -2.430 -3.280 1.00 0.00 C ATOM 900 C VAL A 61 7.699 -1.264 -3.211 1.00 0.00 C ATOM 901 O VAL A 61 8.886 -1.435 -3.489 1.00 0.00 O ATOM 902 CB VAL A 61 5.971 -2.374 -4.630 1.00 0.00 C ATOM 903 CG1 VAL A 61 5.015 -1.191 -4.666 1.00 0.00 C ATOM 904 CG2 VAL A 61 6.964 -2.304 -5.778 1.00 0.00 C ATOM 0 H VAL A 61 4.778 -2.480 -2.477 1.00 0.00 H new ATOM 0 HA VAL A 61 7.278 -3.355 -3.189 1.00 0.00 H new ATOM 0 HB VAL A 61 5.386 -3.287 -4.744 1.00 0.00 H new ATOM 0 HG11 VAL A 61 4.502 -1.167 -5.628 1.00 0.00 H new ATOM 0 HG12 VAL A 61 4.281 -1.292 -3.866 1.00 0.00 H new ATOM 0 HG13 VAL A 61 5.575 -0.266 -4.530 1.00 0.00 H new ATOM 0 HG21 VAL A 61 6.424 -2.265 -6.724 1.00 0.00 H new ATOM 0 HG22 VAL A 61 7.578 -1.410 -5.674 1.00 0.00 H new ATOM 0 HG23 VAL A 61 7.603 -3.187 -5.761 1.00 0.00 H new ATOM 914 N ASN A 62 7.210 -0.081 -2.871 1.00 0.00 N ATOM 915 CA ASN A 62 8.070 1.099 -2.814 1.00 0.00 C ATOM 916 C ASN A 62 9.153 0.968 -1.757 1.00 0.00 C ATOM 917 O ASN A 62 10.316 1.287 -2.005 1.00 0.00 O ATOM 918 CB ASN A 62 7.236 2.354 -2.559 1.00 0.00 C ATOM 919 CG ASN A 62 7.931 3.617 -3.024 1.00 0.00 C ATOM 920 OD1 ASN A 62 8.194 4.523 -2.232 1.00 0.00 O ATOM 921 ND2 ASN A 62 8.225 3.688 -4.316 1.00 0.00 N ATOM 0 H ASN A 62 6.233 0.090 -2.632 1.00 0.00 H new ATOM 0 HA ASN A 62 8.565 1.184 -3.781 1.00 0.00 H new ATOM 0 HB2 ASN A 62 6.279 2.260 -3.072 1.00 0.00 H new ATOM 0 HB3 ASN A 62 7.021 2.433 -1.493 1.00 0.00 H new ATOM 0 HD21 ASN A 62 8.687 4.517 -4.689 1.00 0.00 H new ATOM 0 HD22 ASN A 62 7.989 2.913 -4.936 1.00 0.00 H new ATOM 928 N CYS A 63 8.779 0.482 -0.595 1.00 0.00 N ATOM 929 CA CYS A 63 9.728 0.295 0.482 1.00 0.00 C ATOM 930 C CYS A 63 10.682 -0.824 0.123 1.00 0.00 C ATOM 931 O CYS A 63 11.880 -0.758 0.395 1.00 0.00 O ATOM 932 CB CYS A 63 8.998 -0.012 1.778 1.00 0.00 C ATOM 933 SG CYS A 63 8.268 1.446 2.537 1.00 0.00 S ATOM 0 H CYS A 63 7.823 0.208 -0.370 1.00 0.00 H new ATOM 0 HA CYS A 63 10.299 1.212 0.626 1.00 0.00 H new ATOM 0 HB2 CYS A 63 8.214 -0.744 1.582 1.00 0.00 H new ATOM 0 HB3 CYS A 63 9.694 -0.471 2.481 1.00 0.00 H new ATOM 0 HG CYS A 63 9.147 2.024 3.301 1.00 0.00 H new