USER MOD reduce.3.24.130724 H: found=0, std=0, add=364, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 364 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 36 CYS SG : rot -170:sc= -0.84 USER MOD Set 1.2: A 40 ASN : amide:sc= -1.03 K(o=-1.9,f=0.72) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 CYS SG : rot 36:sc= 0.719 USER MOD Single : A 24 CYS SG : rot 180:sc= 0 USER MOD Single : A 26 CYS SG : rot 29:sc= -2.51! USER MOD Single : A 27 LYS NZ :NH3+ 169:sc= -0.0363 (180deg=-0.22) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 THR OG1 : rot 73:sc= 0.221 USER MOD Single : A 42 GLN : amide:sc= -0.833 K(o=-0.83,f=-4!) USER MOD Single : A 44 SER OG : rot -27:sc= 0.765 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 CYS SG : rot 160:sc= -0.0398 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 TYR OH : rot -84:sc= -0.557 USER MOD Single : A 55 LYS NZ :NH3+ -166:sc= -0.0528 (180deg=-0.262) USER MOD Single : A 57 CYS SG : rot -24:sc= 0.197 USER MOD Single : A 58 MET CE :methyl -114:sc= -0.658 (180deg=-2.52!) USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 300 N PRO A 20 -3.417 5.036 -1.542 1.00 0.00 N ATOM 301 CA PRO A 20 -4.084 5.766 -2.614 1.00 0.00 C ATOM 302 C PRO A 20 -3.498 5.438 -3.984 1.00 0.00 C ATOM 303 O PRO A 20 -4.173 4.874 -4.846 1.00 0.00 O ATOM 304 CB PRO A 20 -3.804 7.221 -2.246 1.00 0.00 C ATOM 305 CG PRO A 20 -2.478 7.201 -1.551 1.00 0.00 C ATOM 306 CD PRO A 20 -2.293 5.812 -0.979 1.00 0.00 C ATOM 0 HA PRO A 20 -5.143 5.521 -2.695 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -3.774 7.853 -3.134 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -4.583 7.620 -1.597 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -1.675 7.440 -2.248 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -2.447 7.950 -0.760 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -1.332 5.387 -1.268 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -2.323 5.823 0.111 1.00 0.00 H new ATOM 314 N LYS A 21 -2.233 5.798 -4.164 1.00 0.00 N ATOM 315 CA LYS A 21 -1.513 5.561 -5.407 1.00 0.00 C ATOM 316 C LYS A 21 -0.066 6.014 -5.237 1.00 0.00 C ATOM 317 O LYS A 21 0.298 7.112 -5.657 1.00 0.00 O ATOM 318 CB LYS A 21 -2.170 6.312 -6.569 1.00 0.00 C ATOM 319 CG LYS A 21 -1.604 5.944 -7.933 1.00 0.00 C ATOM 320 CD LYS A 21 -1.934 4.507 -8.309 1.00 0.00 C ATOM 321 CE LYS A 21 -1.349 4.135 -9.662 1.00 0.00 C ATOM 322 NZ LYS A 21 -1.591 2.704 -9.999 1.00 0.00 N ATOM 0 H LYS A 21 -1.676 6.265 -3.448 1.00 0.00 H new ATOM 0 HA LYS A 21 -1.541 4.496 -5.638 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -3.241 6.108 -6.563 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -2.049 7.384 -6.412 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -2.006 6.619 -8.688 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -0.522 6.080 -7.927 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -1.546 3.832 -7.546 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -3.016 4.375 -8.331 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -1.787 4.768 -10.433 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -0.277 4.331 -9.660 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -1.176 2.491 -10.929 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -1.151 2.098 -9.277 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -2.615 2.522 -10.027 1.00 0.00 H new ATOM 336 N PRO A 22 0.769 5.176 -4.591 1.00 0.00 N ATOM 337 CA PRO A 22 2.178 5.488 -4.334 1.00 0.00 C ATOM 338 C PRO A 22 2.866 6.182 -5.500 1.00 0.00 C ATOM 339 O PRO A 22 3.377 5.529 -6.409 1.00 0.00 O ATOM 340 CB PRO A 22 2.788 4.111 -4.093 1.00 0.00 C ATOM 341 CG PRO A 22 1.688 3.324 -3.468 1.00 0.00 C ATOM 342 CD PRO A 22 0.403 3.844 -4.064 1.00 0.00 C ATOM 0 HA PRO A 22 2.293 6.186 -3.505 1.00 0.00 H new ATOM 0 HB2 PRO A 22 3.123 3.656 -5.025 1.00 0.00 H new ATOM 0 HB3 PRO A 22 3.657 4.170 -3.437 1.00 0.00 H new ATOM 0 HG2 PRO A 22 1.808 2.260 -3.671 1.00 0.00 H new ATOM 0 HG3 PRO A 22 1.691 3.444 -2.385 1.00 0.00 H new ATOM 0 HD2 PRO A 22 0.035 3.189 -4.854 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -0.386 3.914 -3.315 1.00 0.00 H new ATOM 350 N CYS A 23 2.865 7.514 -5.470 1.00 0.00 N ATOM 351 CA CYS A 23 3.502 8.307 -6.521 1.00 0.00 C ATOM 352 C CYS A 23 3.739 9.744 -6.063 1.00 0.00 C ATOM 353 O CYS A 23 3.376 10.121 -4.950 1.00 0.00 O ATOM 354 CB CYS A 23 2.650 8.300 -7.791 1.00 0.00 C ATOM 355 SG CYS A 23 2.962 6.892 -8.884 1.00 0.00 S ATOM 0 H CYS A 23 2.431 8.066 -4.730 1.00 0.00 H new ATOM 0 HA CYS A 23 4.468 7.852 -6.738 1.00 0.00 H new ATOM 0 HB2 CYS A 23 1.597 8.301 -7.509 1.00 0.00 H new ATOM 0 HB3 CYS A 23 2.833 9.222 -8.343 1.00 0.00 H new ATOM 0 HG CYS A 23 3.204 5.833 -8.169 1.00 0.00 H new ATOM 361 N CYS A 24 4.360 10.535 -6.936 1.00 0.00 N ATOM 362 CA CYS A 24 4.653 11.937 -6.644 1.00 0.00 C ATOM 363 C CYS A 24 5.602 12.080 -5.455 1.00 0.00 C ATOM 364 O CYS A 24 5.714 13.158 -4.871 1.00 0.00 O ATOM 365 CB CYS A 24 3.360 12.710 -6.376 1.00 0.00 C ATOM 366 SG CYS A 24 2.181 12.678 -7.747 1.00 0.00 S ATOM 0 H CYS A 24 4.672 10.226 -7.857 1.00 0.00 H new ATOM 0 HA CYS A 24 5.147 12.356 -7.521 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.880 12.297 -5.489 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.610 13.747 -6.150 1.00 0.00 H new ATOM 0 HG CYS A 24 1.120 13.357 -7.423 1.00 0.00 H new ATOM 372 N VAL A 25 6.287 10.995 -5.102 1.00 0.00 N ATOM 373 CA VAL A 25 7.226 11.018 -3.984 1.00 0.00 C ATOM 374 C VAL A 25 8.093 9.763 -3.961 1.00 0.00 C ATOM 375 O VAL A 25 9.270 9.818 -3.604 1.00 0.00 O ATOM 376 CB VAL A 25 6.496 11.153 -2.632 1.00 0.00 C ATOM 377 CG1 VAL A 25 5.564 9.973 -2.401 1.00 0.00 C ATOM 378 CG2 VAL A 25 7.498 11.281 -1.494 1.00 0.00 C ATOM 0 H VAL A 25 6.210 10.093 -5.572 1.00 0.00 H new ATOM 0 HA VAL A 25 7.863 11.890 -4.130 1.00 0.00 H new ATOM 0 HB VAL A 25 5.892 12.060 -2.659 1.00 0.00 H new ATOM 0 HG11 VAL A 25 5.060 10.090 -1.442 1.00 0.00 H new ATOM 0 HG12 VAL A 25 4.822 9.934 -3.198 1.00 0.00 H new ATOM 0 HG13 VAL A 25 6.141 9.049 -2.397 1.00 0.00 H new ATOM 0 HG21 VAL A 25 6.964 11.375 -0.548 1.00 0.00 H new ATOM 0 HG22 VAL A 25 8.132 10.395 -1.466 1.00 0.00 H new ATOM 0 HG23 VAL A 25 8.116 12.165 -1.651 1.00 0.00 H new ATOM 388 N CYS A 26 7.507 8.635 -4.349 1.00 0.00 N ATOM 389 CA CYS A 26 8.231 7.369 -4.367 1.00 0.00 C ATOM 390 C CYS A 26 9.170 7.297 -5.564 1.00 0.00 C ATOM 391 O CYS A 26 8.749 7.458 -6.710 1.00 0.00 O ATOM 392 CB CYS A 26 7.252 6.194 -4.401 1.00 0.00 C ATOM 393 SG CYS A 26 6.178 6.172 -5.854 1.00 0.00 S ATOM 0 H CYS A 26 6.536 8.571 -4.654 1.00 0.00 H new ATOM 0 HA CYS A 26 8.826 7.309 -3.456 1.00 0.00 H new ATOM 0 HB2 CYS A 26 7.817 5.263 -4.366 1.00 0.00 H new ATOM 0 HB3 CYS A 26 6.632 6.225 -3.505 1.00 0.00 H new ATOM 0 HG CYS A 26 6.791 6.731 -6.855 1.00 0.00 H new ATOM 399 N LYS A 27 10.447 7.058 -5.289 1.00 0.00 N ATOM 400 CA LYS A 27 11.451 6.953 -6.341 1.00 0.00 C ATOM 401 C LYS A 27 12.733 6.304 -5.808 1.00 0.00 C ATOM 402 O LYS A 27 13.197 5.309 -6.361 1.00 0.00 O ATOM 403 CB LYS A 27 11.752 8.333 -6.942 1.00 0.00 C ATOM 404 CG LYS A 27 12.049 8.299 -8.434 1.00 0.00 C ATOM 405 CD LYS A 27 13.336 7.548 -8.737 1.00 0.00 C ATOM 406 CE LYS A 27 13.573 7.436 -10.234 1.00 0.00 C ATOM 407 NZ LYS A 27 13.581 8.770 -10.896 1.00 0.00 N ATOM 0 H LYS A 27 10.812 6.933 -4.345 1.00 0.00 H new ATOM 0 HA LYS A 27 11.051 6.316 -7.130 1.00 0.00 H new ATOM 0 HB2 LYS A 27 10.901 8.990 -6.765 1.00 0.00 H new ATOM 0 HB3 LYS A 27 12.604 8.768 -6.421 1.00 0.00 H new ATOM 0 HG2 LYS A 27 11.220 7.825 -8.959 1.00 0.00 H new ATOM 0 HG3 LYS A 27 12.125 9.318 -8.813 1.00 0.00 H new ATOM 0 HD2 LYS A 27 14.177 8.062 -8.271 1.00 0.00 H new ATOM 0 HD3 LYS A 27 13.289 6.551 -8.299 1.00 0.00 H new ATOM 0 HE2 LYS A 27 14.524 6.935 -10.415 1.00 0.00 H new ATOM 0 HE3 LYS A 27 12.796 6.814 -10.679 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 13.927 8.671 -11.872 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 12.616 9.157 -10.908 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 14.206 9.414 -10.371 1.00 0.00 H new ATOM 421 N PRO A 28 13.330 6.854 -4.727 1.00 0.00 N ATOM 422 CA PRO A 28 14.551 6.293 -4.145 1.00 0.00 C ATOM 423 C PRO A 28 14.270 5.037 -3.328 1.00 0.00 C ATOM 424 O PRO A 28 15.011 4.056 -3.396 1.00 0.00 O ATOM 425 CB PRO A 28 15.059 7.417 -3.244 1.00 0.00 C ATOM 426 CG PRO A 28 13.831 8.149 -2.830 1.00 0.00 C ATOM 427 CD PRO A 28 12.870 8.047 -3.985 1.00 0.00 C ATOM 0 HA PRO A 28 15.268 5.985 -4.906 1.00 0.00 H new ATOM 0 HB2 PRO A 28 15.595 7.022 -2.381 1.00 0.00 H new ATOM 0 HB3 PRO A 28 15.750 8.071 -3.777 1.00 0.00 H new ATOM 0 HG2 PRO A 28 13.403 7.712 -1.928 1.00 0.00 H new ATOM 0 HG3 PRO A 28 14.057 9.191 -2.603 1.00 0.00 H new ATOM 0 HD2 PRO A 28 11.842 7.931 -3.640 1.00 0.00 H new ATOM 0 HD3 PRO A 28 12.899 8.941 -4.608 1.00 0.00 H new ATOM 435 N GLU A 29 13.186 5.080 -2.556 1.00 0.00 N ATOM 436 CA GLU A 29 12.795 3.957 -1.712 1.00 0.00 C ATOM 437 C GLU A 29 12.490 2.718 -2.549 1.00 0.00 C ATOM 438 O GLU A 29 13.000 1.634 -2.270 1.00 0.00 O ATOM 439 CB GLU A 29 11.574 4.335 -0.868 1.00 0.00 C ATOM 440 CG GLU A 29 11.303 3.383 0.287 1.00 0.00 C ATOM 441 CD GLU A 29 10.753 2.045 -0.168 1.00 0.00 C ATOM 442 OE1 GLU A 29 9.564 1.990 -0.543 1.00 0.00 O ATOM 443 OE2 GLU A 29 11.512 1.054 -0.148 1.00 0.00 O ATOM 0 H GLU A 29 12.562 5.885 -2.499 1.00 0.00 H new ATOM 0 HA GLU A 29 13.630 3.722 -1.052 1.00 0.00 H new ATOM 0 HB2 GLU A 29 11.716 5.340 -0.471 1.00 0.00 H new ATOM 0 HB3 GLU A 29 10.695 4.368 -1.512 1.00 0.00 H new ATOM 0 HG2 GLU A 29 12.227 3.221 0.842 1.00 0.00 H new ATOM 0 HG3 GLU A 29 10.595 3.846 0.975 1.00 0.00 H new ATOM 450 N LYS A 30 11.659 2.884 -3.574 1.00 0.00 N ATOM 451 CA LYS A 30 11.289 1.772 -4.445 1.00 0.00 C ATOM 452 C LYS A 30 12.528 1.117 -5.051 1.00 0.00 C ATOM 453 O LYS A 30 12.564 -0.098 -5.251 1.00 0.00 O ATOM 454 CB LYS A 30 10.350 2.250 -5.556 1.00 0.00 C ATOM 455 CG LYS A 30 11.021 3.162 -6.566 1.00 0.00 C ATOM 456 CD LYS A 30 10.114 3.444 -7.754 1.00 0.00 C ATOM 457 CE LYS A 30 10.842 4.226 -8.838 1.00 0.00 C ATOM 458 NZ LYS A 30 9.947 4.552 -9.984 1.00 0.00 N ATOM 0 H LYS A 30 11.230 3.775 -3.822 1.00 0.00 H new ATOM 0 HA LYS A 30 10.769 1.030 -3.839 1.00 0.00 H new ATOM 0 HB2 LYS A 30 9.944 1.382 -6.076 1.00 0.00 H new ATOM 0 HB3 LYS A 30 9.507 2.776 -5.107 1.00 0.00 H new ATOM 0 HG2 LYS A 30 11.294 4.101 -6.085 1.00 0.00 H new ATOM 0 HG3 LYS A 30 11.946 2.702 -6.914 1.00 0.00 H new ATOM 0 HD2 LYS A 30 9.749 2.503 -8.166 1.00 0.00 H new ATOM 0 HD3 LYS A 30 9.242 4.007 -7.422 1.00 0.00 H new ATOM 0 HE2 LYS A 30 11.241 5.148 -8.415 1.00 0.00 H new ATOM 0 HE3 LYS A 30 11.693 3.646 -9.195 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 10.480 5.085 -10.701 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 9.586 3.672 -10.404 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 9.149 5.128 -9.648 1.00 0.00 H new ATOM 472 N GLU A 31 13.543 1.928 -5.332 1.00 0.00 N ATOM 473 CA GLU A 31 14.782 1.426 -5.917 1.00 0.00 C ATOM 474 C GLU A 31 15.543 0.562 -4.917 1.00 0.00 C ATOM 475 O GLU A 31 15.958 -0.553 -5.238 1.00 0.00 O ATOM 476 CB GLU A 31 15.661 2.590 -6.378 1.00 0.00 C ATOM 477 CG GLU A 31 16.930 2.148 -7.090 1.00 0.00 C ATOM 478 CD GLU A 31 16.646 1.300 -8.314 1.00 0.00 C ATOM 479 OE1 GLU A 31 16.408 1.879 -9.395 1.00 0.00 O ATOM 480 OE2 GLU A 31 16.661 0.057 -8.191 1.00 0.00 O ATOM 0 H GLU A 31 13.532 2.934 -5.165 1.00 0.00 H new ATOM 0 HA GLU A 31 14.526 0.811 -6.780 1.00 0.00 H new ATOM 0 HB2 GLU A 31 15.083 3.229 -7.046 1.00 0.00 H new ATOM 0 HB3 GLU A 31 15.931 3.195 -5.513 1.00 0.00 H new ATOM 0 HG2 GLU A 31 17.501 3.028 -7.387 1.00 0.00 H new ATOM 0 HG3 GLU A 31 17.553 1.582 -6.397 1.00 0.00 H new ATOM 487 N GLU A 32 15.724 1.080 -3.705 1.00 0.00 N ATOM 488 CA GLU A 32 16.435 0.348 -2.662 1.00 0.00 C ATOM 489 C GLU A 32 15.734 -0.970 -2.349 1.00 0.00 C ATOM 490 O GLU A 32 16.375 -2.018 -2.259 1.00 0.00 O ATOM 491 CB GLU A 32 16.548 1.197 -1.393 1.00 0.00 C ATOM 492 CG GLU A 32 17.393 2.448 -1.571 1.00 0.00 C ATOM 493 CD GLU A 32 17.576 3.217 -0.277 1.00 0.00 C ATOM 494 OE1 GLU A 32 18.538 2.916 0.461 1.00 0.00 O ATOM 495 OE2 GLU A 32 16.760 4.121 -0.004 1.00 0.00 O ATOM 0 H GLU A 32 15.389 2.001 -3.422 1.00 0.00 H new ATOM 0 HA GLU A 32 17.438 0.127 -3.029 1.00 0.00 H new ATOM 0 HB2 GLU A 32 15.548 1.487 -1.070 1.00 0.00 H new ATOM 0 HB3 GLU A 32 16.977 0.589 -0.596 1.00 0.00 H new ATOM 0 HG2 GLU A 32 18.370 2.169 -1.965 1.00 0.00 H new ATOM 0 HG3 GLU A 32 16.924 3.096 -2.311 1.00 0.00 H new ATOM 502 N ARG A 33 14.414 -0.914 -2.187 1.00 0.00 N ATOM 503 CA ARG A 33 13.634 -2.108 -1.889 1.00 0.00 C ATOM 504 C ARG A 33 13.768 -3.128 -3.012 1.00 0.00 C ATOM 505 O ARG A 33 13.857 -4.329 -2.764 1.00 0.00 O ATOM 506 CB ARG A 33 12.161 -1.753 -1.676 1.00 0.00 C ATOM 507 CG ARG A 33 11.293 -2.950 -1.315 1.00 0.00 C ATOM 508 CD ARG A 33 9.867 -2.530 -0.998 1.00 0.00 C ATOM 509 NE ARG A 33 9.254 -1.798 -2.102 1.00 0.00 N ATOM 510 CZ ARG A 33 8.018 -1.310 -2.066 1.00 0.00 C ATOM 511 NH1 ARG A 33 7.263 -1.482 -0.987 1.00 0.00 N ATOM 512 NH2 ARG A 33 7.535 -0.651 -3.110 1.00 0.00 N ATOM 0 H ARG A 33 13.866 -0.057 -2.257 1.00 0.00 H new ATOM 0 HA ARG A 33 14.023 -2.545 -0.969 1.00 0.00 H new ATOM 0 HB2 ARG A 33 12.086 -1.008 -0.884 1.00 0.00 H new ATOM 0 HB3 ARG A 33 11.772 -1.293 -2.584 1.00 0.00 H new ATOM 0 HG2 ARG A 33 11.289 -3.660 -2.142 1.00 0.00 H new ATOM 0 HG3 ARG A 33 11.721 -3.465 -0.455 1.00 0.00 H new ATOM 0 HD2 ARG A 33 9.270 -3.414 -0.774 1.00 0.00 H new ATOM 0 HD3 ARG A 33 9.863 -1.907 -0.104 1.00 0.00 H new ATOM 0 HE ARG A 33 9.805 -1.653 -2.948 1.00 0.00 H new ATOM 0 HH11 ARG A 33 7.631 -1.990 -0.183 1.00 0.00 H new ATOM 0 HH12 ARG A 33 6.315 -1.106 -0.963 1.00 0.00 H new ATOM 0 HH21 ARG A 33 8.112 -0.518 -3.941 1.00 0.00 H new ATOM 0 HH22 ARG A 33 6.587 -0.277 -3.082 1.00 0.00 H new ATOM 526 N ASP A 34 13.777 -2.641 -4.251 1.00 0.00 N ATOM 527 CA ASP A 34 13.913 -3.512 -5.411 1.00 0.00 C ATOM 528 C ASP A 34 15.224 -4.286 -5.343 1.00 0.00 C ATOM 529 O ASP A 34 15.258 -5.495 -5.573 1.00 0.00 O ATOM 530 CB ASP A 34 13.857 -2.696 -6.702 1.00 0.00 C ATOM 531 CG ASP A 34 14.048 -3.554 -7.937 1.00 0.00 C ATOM 532 OD1 ASP A 34 13.040 -4.070 -8.462 1.00 0.00 O ATOM 533 OD2 ASP A 34 15.206 -3.712 -8.377 1.00 0.00 O ATOM 0 H ASP A 34 13.692 -1.650 -4.475 1.00 0.00 H new ATOM 0 HA ASP A 34 13.084 -4.220 -5.407 1.00 0.00 H new ATOM 0 HB2 ASP A 34 12.897 -2.184 -6.764 1.00 0.00 H new ATOM 0 HB3 ASP A 34 14.628 -1.926 -6.675 1.00 0.00 H new ATOM 538 N THR A 35 16.302 -3.576 -5.023 1.00 0.00 N ATOM 539 CA THR A 35 17.618 -4.192 -4.913 1.00 0.00 C ATOM 540 C THR A 35 17.612 -5.279 -3.843 1.00 0.00 C ATOM 541 O THR A 35 18.174 -6.359 -4.035 1.00 0.00 O ATOM 542 CB THR A 35 18.696 -3.147 -4.570 1.00 0.00 C ATOM 543 OG1 THR A 35 18.652 -2.071 -5.514 1.00 0.00 O ATOM 544 CG2 THR A 35 20.082 -3.774 -4.577 1.00 0.00 C ATOM 0 H THR A 35 16.289 -2.573 -4.836 1.00 0.00 H new ATOM 0 HA THR A 35 17.854 -4.635 -5.881 1.00 0.00 H new ATOM 0 HB THR A 35 18.492 -2.764 -3.570 1.00 0.00 H new ATOM 0 HG1 THR A 35 17.861 -1.518 -5.343 1.00 0.00 H new ATOM 0 HG21 THR A 35 20.826 -3.016 -4.332 1.00 0.00 H new ATOM 0 HG22 THR A 35 20.123 -4.575 -3.838 1.00 0.00 H new ATOM 0 HG23 THR A 35 20.292 -4.182 -5.566 1.00 0.00 H new ATOM 552 N CYS A 36 16.972 -4.981 -2.715 1.00 0.00 N ATOM 553 CA CYS A 36 16.878 -5.932 -1.613 1.00 0.00 C ATOM 554 C CYS A 36 16.105 -7.172 -2.050 1.00 0.00 C ATOM 555 O CYS A 36 16.400 -8.287 -1.616 1.00 0.00 O ATOM 556 CB CYS A 36 16.194 -5.281 -0.409 1.00 0.00 C ATOM 557 SG CYS A 36 15.949 -6.395 0.994 1.00 0.00 S ATOM 0 H CYS A 36 16.511 -4.088 -2.541 1.00 0.00 H new ATOM 0 HA CYS A 36 17.885 -6.231 -1.324 1.00 0.00 H new ATOM 0 HB2 CYS A 36 16.791 -4.429 -0.083 1.00 0.00 H new ATOM 0 HB3 CYS A 36 15.226 -4.891 -0.722 1.00 0.00 H new ATOM 0 HG CYS A 36 15.184 -5.822 1.875 1.00 0.00 H new ATOM 563 N ILE A 37 15.116 -6.964 -2.912 1.00 0.00 N ATOM 564 CA ILE A 37 14.300 -8.057 -3.429 1.00 0.00 C ATOM 565 C ILE A 37 15.091 -8.875 -4.444 1.00 0.00 C ATOM 566 O ILE A 37 14.857 -10.071 -4.617 1.00 0.00 O ATOM 567 CB ILE A 37 13.008 -7.520 -4.089 1.00 0.00 C ATOM 568 CG1 ILE A 37 12.098 -6.889 -3.033 1.00 0.00 C ATOM 569 CG2 ILE A 37 12.272 -8.629 -4.831 1.00 0.00 C ATOM 570 CD1 ILE A 37 10.939 -6.109 -3.616 1.00 0.00 C ATOM 0 H ILE A 37 14.859 -6.044 -3.269 1.00 0.00 H new ATOM 0 HA ILE A 37 14.023 -8.694 -2.589 1.00 0.00 H new ATOM 0 HB ILE A 37 13.288 -6.756 -4.815 1.00 0.00 H new ATOM 0 HG12 ILE A 37 11.707 -7.675 -2.387 1.00 0.00 H new ATOM 0 HG13 ILE A 37 12.692 -6.225 -2.404 1.00 0.00 H new ATOM 0 HG21 ILE A 37 11.368 -8.225 -5.286 1.00 0.00 H new ATOM 0 HG22 ILE A 37 12.918 -9.037 -5.609 1.00 0.00 H new ATOM 0 HG23 ILE A 37 12.004 -9.420 -4.130 1.00 0.00 H new ATOM 0 HD11 ILE A 37 10.338 -5.691 -2.808 1.00 0.00 H new ATOM 0 HD12 ILE A 37 11.321 -5.301 -4.239 1.00 0.00 H new ATOM 0 HD13 ILE A 37 10.321 -6.773 -4.221 1.00 0.00 H new ATOM 582 N LEU A 38 16.037 -8.216 -5.104 1.00 0.00 N ATOM 583 CA LEU A 38 16.871 -8.865 -6.107 1.00 0.00 C ATOM 584 C LEU A 38 17.851 -9.840 -5.456 1.00 0.00 C ATOM 585 O LEU A 38 17.999 -10.977 -5.906 1.00 0.00 O ATOM 586 CB LEU A 38 17.636 -7.805 -6.908 1.00 0.00 C ATOM 587 CG LEU A 38 17.928 -8.155 -8.372 1.00 0.00 C ATOM 588 CD1 LEU A 38 18.824 -9.381 -8.472 1.00 0.00 C ATOM 589 CD2 LEU A 38 16.631 -8.374 -9.141 1.00 0.00 C ATOM 0 H LEU A 38 16.245 -7.228 -4.961 1.00 0.00 H new ATOM 0 HA LEU A 38 16.226 -9.431 -6.779 1.00 0.00 H new ATOM 0 HB2 LEU A 38 17.065 -6.877 -6.883 1.00 0.00 H new ATOM 0 HB3 LEU A 38 18.583 -7.611 -6.405 1.00 0.00 H new ATOM 0 HG LEU A 38 18.456 -7.314 -8.820 1.00 0.00 H new ATOM 0 HD11 LEU A 38 19.015 -9.607 -9.521 1.00 0.00 H new ATOM 0 HD12 LEU A 38 19.769 -9.184 -7.965 1.00 0.00 H new ATOM 0 HD13 LEU A 38 18.331 -10.232 -8.002 1.00 0.00 H new ATOM 0 HD21 LEU A 38 16.860 -8.621 -10.178 1.00 0.00 H new ATOM 0 HD22 LEU A 38 16.073 -9.193 -8.687 1.00 0.00 H new ATOM 0 HD23 LEU A 38 16.031 -7.465 -9.109 1.00 0.00 H new ATOM 601 N PHE A 39 18.514 -9.390 -4.394 1.00 0.00 N ATOM 602 CA PHE A 39 19.488 -10.221 -3.689 1.00 0.00 C ATOM 603 C PHE A 39 18.812 -11.314 -2.866 1.00 0.00 C ATOM 604 O PHE A 39 19.166 -12.489 -2.974 1.00 0.00 O ATOM 605 CB PHE A 39 20.361 -9.362 -2.773 1.00 0.00 C ATOM 606 CG PHE A 39 21.377 -8.531 -3.506 1.00 0.00 C ATOM 607 CD1 PHE A 39 22.382 -9.132 -4.247 1.00 0.00 C ATOM 608 CD2 PHE A 39 21.331 -7.147 -3.447 1.00 0.00 C ATOM 609 CE1 PHE A 39 23.320 -8.370 -4.917 1.00 0.00 C ATOM 610 CE2 PHE A 39 22.268 -6.379 -4.116 1.00 0.00 C ATOM 611 CZ PHE A 39 23.263 -6.992 -4.850 1.00 0.00 C ATOM 0 H PHE A 39 18.395 -8.456 -4.002 1.00 0.00 H new ATOM 0 HA PHE A 39 20.110 -10.699 -4.446 1.00 0.00 H new ATOM 0 HB2 PHE A 39 19.719 -8.702 -2.189 1.00 0.00 H new ATOM 0 HB3 PHE A 39 20.878 -10.011 -2.066 1.00 0.00 H new ATOM 0 HD1 PHE A 39 22.433 -10.209 -4.302 1.00 0.00 H new ATOM 0 HD2 PHE A 39 20.555 -6.663 -2.873 1.00 0.00 H new ATOM 0 HE1 PHE A 39 24.097 -8.852 -5.492 1.00 0.00 H new ATOM 0 HE2 PHE A 39 22.221 -5.301 -4.064 1.00 0.00 H new ATOM 0 HZ PHE A 39 23.996 -6.395 -5.371 1.00 0.00 H new ATOM 621 N ASN A 40 17.843 -10.926 -2.045 1.00 0.00 N ATOM 622 CA ASN A 40 17.138 -11.879 -1.194 1.00 0.00 C ATOM 623 C ASN A 40 16.163 -12.732 -1.998 1.00 0.00 C ATOM 624 O ASN A 40 16.327 -13.949 -2.098 1.00 0.00 O ATOM 625 CB ASN A 40 16.389 -11.144 -0.082 1.00 0.00 C ATOM 626 CG ASN A 40 17.323 -10.378 0.833 1.00 0.00 C ATOM 627 OD1 ASN A 40 18.481 -10.752 1.012 1.00 0.00 O ATOM 628 ND2 ASN A 40 16.820 -9.300 1.422 1.00 0.00 N ATOM 0 H ASN A 40 17.528 -9.961 -1.950 1.00 0.00 H new ATOM 0 HA ASN A 40 17.883 -12.541 -0.752 1.00 0.00 H new ATOM 0 HB2 ASN A 40 15.672 -10.454 -0.525 1.00 0.00 H new ATOM 0 HB3 ASN A 40 15.818 -11.863 0.505 1.00 0.00 H new ATOM 0 HD21 ASN A 40 17.400 -8.746 2.052 1.00 0.00 H new ATOM 0 HD22 ASN A 40 15.854 -9.026 1.245 1.00 0.00 H new ATOM 635 N GLY A 41 15.149 -12.092 -2.568 1.00 0.00 N ATOM 636 CA GLY A 41 14.166 -12.817 -3.351 1.00 0.00 C ATOM 637 C GLY A 41 12.861 -12.061 -3.490 1.00 0.00 C ATOM 638 O GLY A 41 12.667 -11.022 -2.859 1.00 0.00 O ATOM 0 H GLY A 41 14.990 -11.087 -2.502 1.00 0.00 H new ATOM 0 HA2 GLY A 41 14.573 -13.018 -4.342 1.00 0.00 H new ATOM 0 HA3 GLY A 41 13.974 -13.783 -2.883 1.00 0.00 H new ATOM 642 N GLN A 42 11.962 -12.589 -4.314 1.00 0.00 N ATOM 643 CA GLN A 42 10.667 -11.959 -4.542 1.00 0.00 C ATOM 644 C GLN A 42 9.769 -12.087 -3.316 1.00 0.00 C ATOM 645 O GLN A 42 8.726 -11.440 -3.232 1.00 0.00 O ATOM 646 CB GLN A 42 9.978 -12.581 -5.760 1.00 0.00 C ATOM 647 CG GLN A 42 10.740 -12.387 -7.062 1.00 0.00 C ATOM 648 CD GLN A 42 11.971 -13.267 -7.161 1.00 0.00 C ATOM 649 OE1 GLN A 42 12.011 -14.363 -6.601 1.00 0.00 O ATOM 650 NE2 GLN A 42 12.983 -12.792 -7.878 1.00 0.00 N ATOM 0 H GLN A 42 12.107 -13.453 -4.836 1.00 0.00 H new ATOM 0 HA GLN A 42 10.840 -10.900 -4.731 1.00 0.00 H new ATOM 0 HB2 GLN A 42 9.844 -13.648 -5.584 1.00 0.00 H new ATOM 0 HB3 GLN A 42 8.983 -12.147 -5.864 1.00 0.00 H new ATOM 0 HG2 GLN A 42 10.077 -12.602 -7.900 1.00 0.00 H new ATOM 0 HG3 GLN A 42 11.038 -11.342 -7.151 1.00 0.00 H new ATOM 0 HE21 GLN A 42 12.907 -11.878 -8.325 1.00 0.00 H new ATOM 0 HE22 GLN A 42 13.836 -13.341 -7.982 1.00 0.00 H new ATOM 659 N ASP A 43 10.178 -12.926 -2.366 1.00 0.00 N ATOM 660 CA ASP A 43 9.402 -13.133 -1.149 1.00 0.00 C ATOM 661 C ASP A 43 10.205 -13.894 -0.103 1.00 0.00 C ATOM 662 O ASP A 43 10.616 -15.035 -0.324 1.00 0.00 O ATOM 663 CB ASP A 43 8.110 -13.890 -1.461 1.00 0.00 C ATOM 664 CG ASP A 43 7.245 -14.083 -0.231 1.00 0.00 C ATOM 665 OD1 ASP A 43 7.459 -15.076 0.496 1.00 0.00 O ATOM 666 OD2 ASP A 43 6.355 -13.239 0.005 1.00 0.00 O ATOM 0 H ASP A 43 11.039 -13.471 -2.417 1.00 0.00 H new ATOM 0 HA ASP A 43 9.155 -12.152 -0.744 1.00 0.00 H new ATOM 0 HB2 ASP A 43 7.546 -13.345 -2.217 1.00 0.00 H new ATOM 0 HB3 ASP A 43 8.355 -14.863 -1.886 1.00 0.00 H new ATOM 671 N SER A 44 10.417 -13.253 1.041 1.00 0.00 N ATOM 672 CA SER A 44 11.163 -13.856 2.137 1.00 0.00 C ATOM 673 C SER A 44 11.028 -13.014 3.401 1.00 0.00 C ATOM 674 O SER A 44 11.736 -13.233 4.384 1.00 0.00 O ATOM 675 CB SER A 44 12.638 -14.004 1.759 1.00 0.00 C ATOM 676 OG SER A 44 13.377 -14.607 2.806 1.00 0.00 O ATOM 0 H SER A 44 10.080 -12.310 1.233 1.00 0.00 H new ATOM 0 HA SER A 44 10.749 -14.846 2.331 1.00 0.00 H new ATOM 0 HB2 SER A 44 12.726 -14.606 0.855 1.00 0.00 H new ATOM 0 HB3 SER A 44 13.058 -13.024 1.531 1.00 0.00 H new ATOM 0 HG SER A 44 12.939 -14.423 3.663 1.00 0.00 H new ATOM 682 N GLU A 45 10.109 -12.050 3.364 1.00 0.00 N ATOM 683 CA GLU A 45 9.873 -11.165 4.501 1.00 0.00 C ATOM 684 C GLU A 45 11.155 -10.441 4.900 1.00 0.00 C ATOM 685 O GLU A 45 11.325 -10.052 6.056 1.00 0.00 O ATOM 686 CB GLU A 45 9.328 -11.959 5.689 1.00 0.00 C ATOM 687 CG GLU A 45 7.998 -12.641 5.408 1.00 0.00 C ATOM 688 CD GLU A 45 6.885 -11.655 5.115 1.00 0.00 C ATOM 689 OE1 GLU A 45 6.747 -11.245 3.943 1.00 0.00 O ATOM 690 OE2 GLU A 45 6.151 -11.290 6.057 1.00 0.00 O ATOM 0 H GLU A 45 9.515 -11.863 2.556 1.00 0.00 H new ATOM 0 HA GLU A 45 9.134 -10.421 4.204 1.00 0.00 H new ATOM 0 HB2 GLU A 45 10.060 -12.714 5.977 1.00 0.00 H new ATOM 0 HB3 GLU A 45 9.210 -11.288 6.540 1.00 0.00 H new ATOM 0 HG2 GLU A 45 8.113 -13.316 4.560 1.00 0.00 H new ATOM 0 HG3 GLU A 45 7.719 -13.252 6.266 1.00 0.00 H new ATOM 697 N LYS A 46 12.048 -10.256 3.933 1.00 0.00 N ATOM 698 CA LYS A 46 13.317 -9.585 4.182 1.00 0.00 C ATOM 699 C LYS A 46 13.218 -8.093 3.888 1.00 0.00 C ATOM 700 O LYS A 46 13.850 -7.274 4.557 1.00 0.00 O ATOM 701 CB LYS A 46 14.416 -10.211 3.331 1.00 0.00 C ATOM 702 CG LYS A 46 14.607 -11.690 3.604 1.00 0.00 C ATOM 703 CD LYS A 46 15.061 -11.943 5.034 1.00 0.00 C ATOM 704 CE LYS A 46 15.297 -13.423 5.290 1.00 0.00 C ATOM 705 NZ LYS A 46 15.715 -13.686 6.695 1.00 0.00 N ATOM 0 H LYS A 46 11.915 -10.562 2.969 1.00 0.00 H new ATOM 0 HA LYS A 46 13.563 -9.708 5.237 1.00 0.00 H new ATOM 0 HB2 LYS A 46 14.177 -10.070 2.277 1.00 0.00 H new ATOM 0 HB3 LYS A 46 15.354 -9.689 3.518 1.00 0.00 H new ATOM 0 HG2 LYS A 46 13.671 -12.218 3.420 1.00 0.00 H new ATOM 0 HG3 LYS A 46 15.344 -12.096 2.911 1.00 0.00 H new ATOM 0 HD2 LYS A 46 15.979 -11.388 5.229 1.00 0.00 H new ATOM 0 HD3 LYS A 46 14.308 -11.568 5.728 1.00 0.00 H new ATOM 0 HE2 LYS A 46 14.385 -13.979 5.073 1.00 0.00 H new ATOM 0 HE3 LYS A 46 16.064 -13.791 4.609 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 15.865 -14.707 6.827 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 16.599 -13.177 6.895 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 14.972 -13.359 7.345 1.00 0.00 H new ATOM 719 N CYS A 47 12.416 -7.746 2.886 1.00 0.00 N ATOM 720 CA CYS A 47 12.234 -6.352 2.496 1.00 0.00 C ATOM 721 C CYS A 47 11.002 -5.751 3.165 1.00 0.00 C ATOM 722 O CYS A 47 10.547 -4.671 2.788 1.00 0.00 O ATOM 723 CB CYS A 47 12.106 -6.243 0.976 1.00 0.00 C ATOM 724 SG CYS A 47 10.740 -7.203 0.279 1.00 0.00 S ATOM 0 H CYS A 47 11.881 -8.412 2.329 1.00 0.00 H new ATOM 0 HA CYS A 47 13.110 -5.792 2.825 1.00 0.00 H new ATOM 0 HB2 CYS A 47 11.973 -5.195 0.708 1.00 0.00 H new ATOM 0 HB3 CYS A 47 13.039 -6.574 0.519 1.00 0.00 H new ATOM 0 HG CYS A 47 10.439 -6.739 -0.898 1.00 0.00 H new ATOM 730 N LYS A 48 10.468 -6.453 4.159 1.00 0.00 N ATOM 731 CA LYS A 48 9.286 -5.986 4.876 1.00 0.00 C ATOM 732 C LYS A 48 9.572 -4.673 5.601 1.00 0.00 C ATOM 733 O LYS A 48 8.693 -3.821 5.735 1.00 0.00 O ATOM 734 CB LYS A 48 8.815 -7.045 5.876 1.00 0.00 C ATOM 735 CG LYS A 48 9.843 -7.375 6.944 1.00 0.00 C ATOM 736 CD LYS A 48 9.339 -8.455 7.889 1.00 0.00 C ATOM 737 CE LYS A 48 10.400 -8.840 8.906 1.00 0.00 C ATOM 738 NZ LYS A 48 9.922 -9.906 9.830 1.00 0.00 N ATOM 0 H LYS A 48 10.834 -7.347 4.487 1.00 0.00 H new ATOM 0 HA LYS A 48 8.495 -5.812 4.146 1.00 0.00 H new ATOM 0 HB2 LYS A 48 7.902 -6.696 6.358 1.00 0.00 H new ATOM 0 HB3 LYS A 48 8.561 -7.956 5.334 1.00 0.00 H new ATOM 0 HG2 LYS A 48 10.767 -7.707 6.471 1.00 0.00 H new ATOM 0 HG3 LYS A 48 10.081 -6.475 7.512 1.00 0.00 H new ATOM 0 HD2 LYS A 48 8.448 -8.101 8.407 1.00 0.00 H new ATOM 0 HD3 LYS A 48 9.046 -9.335 7.316 1.00 0.00 H new ATOM 0 HE2 LYS A 48 11.294 -9.184 8.386 1.00 0.00 H new ATOM 0 HE3 LYS A 48 10.686 -7.961 9.483 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 10.675 -10.141 10.508 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 9.084 -9.569 10.345 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 9.673 -10.754 9.282 1.00 0.00 H new ATOM 752 N GLU A 49 10.810 -4.519 6.062 1.00 0.00 N ATOM 753 CA GLU A 49 11.219 -3.317 6.773 1.00 0.00 C ATOM 754 C GLU A 49 11.019 -2.076 5.910 1.00 0.00 C ATOM 755 O GLU A 49 10.576 -1.036 6.397 1.00 0.00 O ATOM 756 CB GLU A 49 12.684 -3.432 7.192 1.00 0.00 C ATOM 757 CG GLU A 49 12.944 -4.539 8.201 1.00 0.00 C ATOM 758 CD GLU A 49 14.396 -4.606 8.632 1.00 0.00 C ATOM 759 OE1 GLU A 49 15.186 -5.294 7.951 1.00 0.00 O ATOM 760 OE2 GLU A 49 14.743 -3.970 9.650 1.00 0.00 O ATOM 0 H GLU A 49 11.548 -5.215 5.954 1.00 0.00 H new ATOM 0 HA GLU A 49 10.596 -3.217 7.662 1.00 0.00 H new ATOM 0 HB2 GLU A 49 13.294 -3.609 6.306 1.00 0.00 H new ATOM 0 HB3 GLU A 49 13.007 -2.482 7.617 1.00 0.00 H new ATOM 0 HG2 GLU A 49 12.316 -4.381 9.078 1.00 0.00 H new ATOM 0 HG3 GLU A 49 12.653 -5.496 7.768 1.00 0.00 H new ATOM 767 N PHE A 50 11.345 -2.191 4.627 1.00 0.00 N ATOM 768 CA PHE A 50 11.199 -1.074 3.699 1.00 0.00 C ATOM 769 C PHE A 50 9.730 -0.697 3.526 1.00 0.00 C ATOM 770 O PHE A 50 9.400 0.475 3.339 1.00 0.00 O ATOM 771 CB PHE A 50 11.815 -1.423 2.343 1.00 0.00 C ATOM 772 CG PHE A 50 13.309 -1.579 2.382 1.00 0.00 C ATOM 773 CD1 PHE A 50 14.138 -0.474 2.262 1.00 0.00 C ATOM 774 CD2 PHE A 50 13.885 -2.829 2.540 1.00 0.00 C ATOM 775 CE1 PHE A 50 15.512 -0.614 2.298 1.00 0.00 C ATOM 776 CE2 PHE A 50 15.259 -2.975 2.577 1.00 0.00 C ATOM 777 CZ PHE A 50 16.073 -1.866 2.456 1.00 0.00 C ATOM 0 H PHE A 50 11.712 -3.045 4.206 1.00 0.00 H new ATOM 0 HA PHE A 50 11.727 -0.217 4.117 1.00 0.00 H new ATOM 0 HB2 PHE A 50 11.371 -2.350 1.980 1.00 0.00 H new ATOM 0 HB3 PHE A 50 11.558 -0.644 1.626 1.00 0.00 H new ATOM 0 HD1 PHE A 50 13.705 0.508 2.139 1.00 0.00 H new ATOM 0 HD2 PHE A 50 13.253 -3.700 2.635 1.00 0.00 H new ATOM 0 HE1 PHE A 50 16.147 0.255 2.203 1.00 0.00 H new ATOM 0 HE2 PHE A 50 15.695 -3.955 2.700 1.00 0.00 H new ATOM 0 HZ PHE A 50 17.147 -1.978 2.485 1.00 0.00 H new ATOM 787 N ILE A 51 8.853 -1.693 3.595 1.00 0.00 N ATOM 788 CA ILE A 51 7.421 -1.462 3.444 1.00 0.00 C ATOM 789 C ILE A 51 6.870 -0.662 4.620 1.00 0.00 C ATOM 790 O ILE A 51 6.219 0.368 4.432 1.00 0.00 O ATOM 791 CB ILE A 51 6.645 -2.790 3.328 1.00 0.00 C ATOM 792 CG1 ILE A 51 7.220 -3.641 2.192 1.00 0.00 C ATOM 793 CG2 ILE A 51 5.164 -2.521 3.102 1.00 0.00 C ATOM 794 CD1 ILE A 51 6.593 -5.014 2.085 1.00 0.00 C ATOM 0 H ILE A 51 9.109 -2.667 3.754 1.00 0.00 H new ATOM 0 HA ILE A 51 7.286 -0.893 2.524 1.00 0.00 H new ATOM 0 HB ILE A 51 6.753 -3.342 4.262 1.00 0.00 H new ATOM 0 HG12 ILE A 51 7.082 -3.113 1.248 1.00 0.00 H new ATOM 0 HG13 ILE A 51 8.294 -3.752 2.341 1.00 0.00 H new ATOM 0 HG21 ILE A 51 4.630 -3.468 3.022 1.00 0.00 H new ATOM 0 HG22 ILE A 51 4.766 -1.950 3.940 1.00 0.00 H new ATOM 0 HG23 ILE A 51 5.034 -1.953 2.181 1.00 0.00 H new ATOM 0 HD11 ILE A 51 7.050 -5.559 1.259 1.00 0.00 H new ATOM 0 HD12 ILE A 51 6.754 -5.561 3.014 1.00 0.00 H new ATOM 0 HD13 ILE A 51 5.523 -4.912 1.905 1.00 0.00 H new ATOM 806 N GLU A 52 7.134 -1.140 5.833 1.00 0.00 N ATOM 807 CA GLU A 52 6.665 -0.462 7.037 1.00 0.00 C ATOM 808 C GLU A 52 7.242 0.948 7.120 1.00 0.00 C ATOM 809 O GLU A 52 6.524 1.909 7.405 1.00 0.00 O ATOM 810 CB GLU A 52 7.046 -1.260 8.285 1.00 0.00 C ATOM 811 CG GLU A 52 6.388 -2.630 8.354 1.00 0.00 C ATOM 812 CD GLU A 52 6.827 -3.427 9.568 1.00 0.00 C ATOM 813 OE1 GLU A 52 6.213 -3.259 10.642 1.00 0.00 O ATOM 814 OE2 GLU A 52 7.784 -4.219 9.443 1.00 0.00 O ATOM 0 H GLU A 52 7.668 -1.991 6.008 1.00 0.00 H new ATOM 0 HA GLU A 52 5.579 -0.391 6.985 1.00 0.00 H new ATOM 0 HB2 GLU A 52 8.129 -1.384 8.311 1.00 0.00 H new ATOM 0 HB3 GLU A 52 6.770 -0.688 9.171 1.00 0.00 H new ATOM 0 HG2 GLU A 52 5.305 -2.508 8.376 1.00 0.00 H new ATOM 0 HG3 GLU A 52 6.628 -3.190 7.450 1.00 0.00 H new ATOM 821 N LYS A 53 8.543 1.063 6.867 1.00 0.00 N ATOM 822 CA LYS A 53 9.216 2.356 6.903 1.00 0.00 C ATOM 823 C LYS A 53 8.592 3.314 5.895 1.00 0.00 C ATOM 824 O LYS A 53 8.471 4.510 6.154 1.00 0.00 O ATOM 825 CB LYS A 53 10.711 2.192 6.620 1.00 0.00 C ATOM 826 CG LYS A 53 11.471 1.523 7.752 1.00 0.00 C ATOM 827 CD LYS A 53 12.939 1.343 7.405 1.00 0.00 C ATOM 828 CE LYS A 53 13.697 0.654 8.528 1.00 0.00 C ATOM 829 NZ LYS A 53 15.141 0.493 8.205 1.00 0.00 N ATOM 0 H LYS A 53 9.151 0.277 6.635 1.00 0.00 H new ATOM 0 HA LYS A 53 9.094 2.775 7.902 1.00 0.00 H new ATOM 0 HB2 LYS A 53 10.838 1.605 5.710 1.00 0.00 H new ATOM 0 HB3 LYS A 53 11.147 3.173 6.430 1.00 0.00 H new ATOM 0 HG2 LYS A 53 11.381 2.123 8.657 1.00 0.00 H new ATOM 0 HG3 LYS A 53 11.025 0.552 7.968 1.00 0.00 H new ATOM 0 HD2 LYS A 53 13.028 0.756 6.491 1.00 0.00 H new ATOM 0 HD3 LYS A 53 13.388 2.316 7.205 1.00 0.00 H new ATOM 0 HE2 LYS A 53 13.592 1.233 9.445 1.00 0.00 H new ATOM 0 HE3 LYS A 53 13.256 -0.325 8.717 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 15.623 0.019 8.996 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 15.242 -0.081 7.344 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 15.568 1.428 8.050 1.00 0.00 H new ATOM 843 N TYR A 54 8.201 2.778 4.742 1.00 0.00 N ATOM 844 CA TYR A 54 7.576 3.582 3.699 1.00 0.00 C ATOM 845 C TYR A 54 6.281 4.201 4.211 1.00 0.00 C ATOM 846 O TYR A 54 6.124 5.423 4.223 1.00 0.00 O ATOM 847 CB TYR A 54 7.294 2.717 2.465 1.00 0.00 C ATOM 848 CG TYR A 54 6.581 3.445 1.345 1.00 0.00 C ATOM 849 CD1 TYR A 54 7.292 4.186 0.408 1.00 0.00 C ATOM 850 CD2 TYR A 54 5.197 3.384 1.221 1.00 0.00 C ATOM 851 CE1 TYR A 54 6.643 4.846 -0.619 1.00 0.00 C ATOM 852 CE2 TYR A 54 4.543 4.041 0.195 1.00 0.00 C ATOM 853 CZ TYR A 54 5.271 4.771 -0.721 1.00 0.00 C ATOM 854 OH TYR A 54 4.623 5.427 -1.743 1.00 0.00 O ATOM 0 H TYR A 54 8.306 1.791 4.508 1.00 0.00 H new ATOM 0 HA TYR A 54 8.260 4.384 3.420 1.00 0.00 H new ATOM 0 HB2 TYR A 54 8.238 2.326 2.086 1.00 0.00 H new ATOM 0 HB3 TYR A 54 6.692 1.859 2.766 1.00 0.00 H new ATOM 0 HD1 TYR A 54 8.368 4.247 0.483 1.00 0.00 H new ATOM 0 HD2 TYR A 54 4.624 2.814 1.938 1.00 0.00 H new ATOM 0 HE1 TYR A 54 7.209 5.418 -1.339 1.00 0.00 H new ATOM 0 HE2 TYR A 54 3.468 3.983 0.111 1.00 0.00 H new ATOM 0 HH TYR A 54 4.479 6.363 -1.492 1.00 0.00 H new ATOM 864 N LYS A 55 5.362 3.345 4.647 1.00 0.00 N ATOM 865 CA LYS A 55 4.071 3.792 5.162 1.00 0.00 C ATOM 866 C LYS A 55 4.237 4.896 6.204 1.00 0.00 C ATOM 867 O LYS A 55 3.676 5.984 6.060 1.00 0.00 O ATOM 868 CB LYS A 55 3.314 2.613 5.773 1.00 0.00 C ATOM 869 CG LYS A 55 3.032 1.496 4.783 1.00 0.00 C ATOM 870 CD LYS A 55 2.323 0.328 5.448 1.00 0.00 C ATOM 871 CE LYS A 55 2.050 -0.793 4.458 1.00 0.00 C ATOM 872 NZ LYS A 55 1.187 -0.344 3.332 1.00 0.00 N ATOM 0 H LYS A 55 5.488 2.333 4.654 1.00 0.00 H new ATOM 0 HA LYS A 55 3.501 4.198 4.326 1.00 0.00 H new ATOM 0 HB2 LYS A 55 3.892 2.212 6.606 1.00 0.00 H new ATOM 0 HB3 LYS A 55 2.370 2.971 6.183 1.00 0.00 H new ATOM 0 HG2 LYS A 55 2.419 1.878 3.967 1.00 0.00 H new ATOM 0 HG3 LYS A 55 3.969 1.152 4.344 1.00 0.00 H new ATOM 0 HD2 LYS A 55 2.933 -0.050 6.269 1.00 0.00 H new ATOM 0 HD3 LYS A 55 1.383 0.670 5.881 1.00 0.00 H new ATOM 0 HE2 LYS A 55 2.995 -1.167 4.064 1.00 0.00 H new ATOM 0 HE3 LYS A 55 1.569 -1.624 4.974 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 0.831 -1.173 2.815 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 0.384 0.202 3.706 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 1.741 0.254 2.687 1.00 0.00 H new ATOM 886 N GLU A 56 5.011 4.614 7.250 1.00 0.00 N ATOM 887 CA GLU A 56 5.239 5.586 8.316 1.00 0.00 C ATOM 888 C GLU A 56 5.900 6.853 7.782 1.00 0.00 C ATOM 889 O GLU A 56 5.695 7.942 8.318 1.00 0.00 O ATOM 890 CB GLU A 56 6.096 4.976 9.427 1.00 0.00 C ATOM 891 CG GLU A 56 7.491 4.578 8.979 1.00 0.00 C ATOM 892 CD GLU A 56 8.316 3.988 10.105 1.00 0.00 C ATOM 893 OE1 GLU A 56 8.115 2.798 10.428 1.00 0.00 O ATOM 894 OE2 GLU A 56 9.162 4.716 10.665 1.00 0.00 O ATOM 0 H GLU A 56 5.489 3.723 7.382 1.00 0.00 H new ATOM 0 HA GLU A 56 4.267 5.857 8.727 1.00 0.00 H new ATOM 0 HB2 GLU A 56 6.178 5.693 10.244 1.00 0.00 H new ATOM 0 HB3 GLU A 56 5.588 4.097 9.824 1.00 0.00 H new ATOM 0 HG2 GLU A 56 7.416 3.852 8.169 1.00 0.00 H new ATOM 0 HG3 GLU A 56 8.003 5.452 8.577 1.00 0.00 H new ATOM 901 N CYS A 57 6.691 6.705 6.725 1.00 0.00 N ATOM 902 CA CYS A 57 7.377 7.844 6.123 1.00 0.00 C ATOM 903 C CYS A 57 6.426 8.641 5.239 1.00 0.00 C ATOM 904 O CYS A 57 6.695 9.795 4.900 1.00 0.00 O ATOM 905 CB CYS A 57 8.577 7.371 5.300 1.00 0.00 C ATOM 906 SG CYS A 57 9.511 8.710 4.520 1.00 0.00 S ATOM 0 H CYS A 57 6.873 5.811 6.268 1.00 0.00 H new ATOM 0 HA CYS A 57 7.730 8.489 6.927 1.00 0.00 H new ATOM 0 HB2 CYS A 57 9.247 6.804 5.947 1.00 0.00 H new ATOM 0 HB3 CYS A 57 8.227 6.688 4.526 1.00 0.00 H new ATOM 0 HG CYS A 57 8.738 9.744 4.362 1.00 0.00 H new ATOM 912 N MET A 58 5.312 8.019 4.867 1.00 0.00 N ATOM 913 CA MET A 58 4.321 8.669 4.018 1.00 0.00 C ATOM 914 C MET A 58 3.308 9.454 4.847 1.00 0.00 C ATOM 915 O MET A 58 3.256 10.681 4.771 1.00 0.00 O ATOM 916 CB MET A 58 3.602 7.636 3.152 1.00 0.00 C ATOM 917 CG MET A 58 4.501 6.960 2.127 1.00 0.00 C ATOM 918 SD MET A 58 5.071 8.088 0.838 1.00 0.00 S ATOM 919 CE MET A 58 6.603 8.692 1.547 1.00 0.00 C ATOM 0 H MET A 58 5.073 7.066 5.140 1.00 0.00 H new ATOM 0 HA MET A 58 4.847 9.372 3.372 1.00 0.00 H new ATOM 0 HB2 MET A 58 3.167 6.874 3.798 1.00 0.00 H new ATOM 0 HB3 MET A 58 2.777 8.123 2.632 1.00 0.00 H new ATOM 0 HG2 MET A 58 5.365 6.532 2.635 1.00 0.00 H new ATOM 0 HG3 MET A 58 3.960 6.134 1.666 1.00 0.00 H new ATOM 0 HE1 MET A 58 6.509 9.756 1.763 1.00 0.00 H new ATOM 0 HE2 MET A 58 6.815 8.152 2.470 1.00 0.00 H new ATOM 0 HE3 MET A 58 7.418 8.535 0.840 1.00 0.00 H new ATOM 929 N LYS A 59 2.502 8.745 5.638 1.00 0.00 N ATOM 930 CA LYS A 59 1.495 9.400 6.469 1.00 0.00 C ATOM 931 C LYS A 59 2.138 10.386 7.439 1.00 0.00 C ATOM 932 O LYS A 59 1.459 11.231 8.022 1.00 0.00 O ATOM 933 CB LYS A 59 0.645 8.378 7.230 1.00 0.00 C ATOM 934 CG LYS A 59 1.435 7.261 7.895 1.00 0.00 C ATOM 935 CD LYS A 59 2.255 7.763 9.073 1.00 0.00 C ATOM 936 CE LYS A 59 2.357 6.712 10.166 1.00 0.00 C ATOM 937 NZ LYS A 59 3.219 7.162 11.294 1.00 0.00 N ATOM 0 H LYS A 59 2.527 7.729 5.720 1.00 0.00 H new ATOM 0 HA LYS A 59 0.837 9.956 5.801 1.00 0.00 H new ATOM 0 HB2 LYS A 59 0.070 8.901 7.994 1.00 0.00 H new ATOM 0 HB3 LYS A 59 -0.072 7.935 6.538 1.00 0.00 H new ATOM 0 HG2 LYS A 59 0.749 6.486 8.236 1.00 0.00 H new ATOM 0 HG3 LYS A 59 2.098 6.801 7.162 1.00 0.00 H new ATOM 0 HD2 LYS A 59 3.254 8.035 8.733 1.00 0.00 H new ATOM 0 HD3 LYS A 59 1.799 8.667 9.477 1.00 0.00 H new ATOM 0 HE2 LYS A 59 1.360 6.481 10.541 1.00 0.00 H new ATOM 0 HE3 LYS A 59 2.761 5.791 9.746 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 3.262 6.416 12.017 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 4.178 7.358 10.942 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 2.820 8.027 11.712 1.00 0.00 H new ATOM 951 N GLY A 60 3.453 10.271 7.608 1.00 0.00 N ATOM 952 CA GLY A 60 4.167 11.163 8.502 1.00 0.00 C ATOM 953 C GLY A 60 4.503 12.485 7.842 1.00 0.00 C ATOM 954 O GLY A 60 5.662 12.901 7.820 1.00 0.00 O ATOM 0 H GLY A 60 4.035 9.576 7.141 1.00 0.00 H new ATOM 0 HA2 GLY A 60 3.562 11.345 9.390 1.00 0.00 H new ATOM 0 HA3 GLY A 60 5.086 10.681 8.836 1.00 0.00 H new ATOM 958 N TYR A 61 3.481 13.146 7.300 1.00 0.00 N ATOM 959 CA TYR A 61 3.657 14.428 6.624 1.00 0.00 C ATOM 960 C TYR A 61 4.627 14.293 5.454 1.00 0.00 C ATOM 961 O TYR A 61 5.827 14.528 5.597 1.00 0.00 O ATOM 962 CB TYR A 61 4.154 15.493 7.606 1.00 0.00 C ATOM 963 CG TYR A 61 4.250 16.877 7.005 1.00 0.00 C ATOM 964 CD1 TYR A 61 3.111 17.646 6.800 1.00 0.00 C ATOM 965 CD2 TYR A 61 5.480 17.415 6.642 1.00 0.00 C ATOM 966 CE1 TYR A 61 3.195 18.911 6.251 1.00 0.00 C ATOM 967 CE2 TYR A 61 5.570 18.680 6.095 1.00 0.00 C ATOM 968 CZ TYR A 61 4.425 19.423 5.900 1.00 0.00 C ATOM 969 OH TYR A 61 4.511 20.684 5.356 1.00 0.00 O ATOM 0 H TYR A 61 2.518 12.811 7.317 1.00 0.00 H new ATOM 0 HA TYR A 61 2.688 14.741 6.235 1.00 0.00 H new ATOM 0 HB2 TYR A 61 3.482 15.525 8.464 1.00 0.00 H new ATOM 0 HB3 TYR A 61 5.135 15.200 7.980 1.00 0.00 H new ATOM 0 HD1 TYR A 61 2.145 17.249 7.074 1.00 0.00 H new ATOM 0 HD2 TYR A 61 6.379 16.835 6.790 1.00 0.00 H new ATOM 0 HE1 TYR A 61 2.300 19.496 6.098 1.00 0.00 H new ATOM 0 HE2 TYR A 61 6.533 19.085 5.821 1.00 0.00 H new ATOM 0 HH TYR A 61 5.449 20.895 5.166 1.00 0.00 H new ATOM 979 N GLY A 62 4.097 13.900 4.299 1.00 0.00 N ATOM 980 CA GLY A 62 4.925 13.739 3.119 1.00 0.00 C ATOM 981 C GLY A 62 4.126 13.311 1.902 1.00 0.00 C ATOM 982 O GLY A 62 4.412 13.741 0.784 1.00 0.00 O ATOM 0 H GLY A 62 3.108 13.690 4.160 1.00 0.00 H new ATOM 0 HA2 GLY A 62 5.432 14.680 2.904 1.00 0.00 H new ATOM 0 HA3 GLY A 62 5.699 12.998 3.320 1.00 0.00 H new ATOM 986 N PHE A 63 3.124 12.463 2.118 1.00 0.00 N ATOM 987 CA PHE A 63 2.284 11.980 1.027 1.00 0.00 C ATOM 988 C PHE A 63 0.921 11.527 1.546 1.00 0.00 C ATOM 989 O PHE A 63 0.780 11.158 2.712 1.00 0.00 O ATOM 990 CB PHE A 63 2.976 10.830 0.290 1.00 0.00 C ATOM 991 CG PHE A 63 2.187 10.305 -0.875 1.00 0.00 C ATOM 992 CD1 PHE A 63 1.872 11.129 -1.944 1.00 0.00 C ATOM 993 CD2 PHE A 63 1.756 8.988 -0.899 1.00 0.00 C ATOM 994 CE1 PHE A 63 1.143 10.650 -3.015 1.00 0.00 C ATOM 995 CE2 PHE A 63 1.027 8.504 -1.966 1.00 0.00 C ATOM 996 CZ PHE A 63 0.719 9.335 -3.026 1.00 0.00 C ATOM 0 H PHE A 63 2.875 12.097 3.037 1.00 0.00 H new ATOM 0 HA PHE A 63 2.129 12.804 0.330 1.00 0.00 H new ATOM 0 HB2 PHE A 63 3.950 11.169 -0.064 1.00 0.00 H new ATOM 0 HB3 PHE A 63 3.158 10.016 0.992 1.00 0.00 H new ATOM 0 HD1 PHE A 63 2.200 12.158 -1.940 1.00 0.00 H new ATOM 0 HD2 PHE A 63 1.993 8.333 -0.074 1.00 0.00 H new ATOM 0 HE1 PHE A 63 0.905 11.302 -3.842 1.00 0.00 H new ATOM 0 HE2 PHE A 63 0.697 7.476 -1.973 1.00 0.00 H new ATOM 0 HZ PHE A 63 0.148 8.957 -3.861 1.00 0.00 H new ATOM 1006 N GLU A 64 -0.077 11.559 0.668 1.00 0.00 N ATOM 1007 CA GLU A 64 -1.433 11.157 1.029 1.00 0.00 C ATOM 1008 C GLU A 64 -1.510 9.657 1.306 1.00 0.00 C ATOM 1009 O GLU A 64 -1.000 8.846 0.534 1.00 0.00 O ATOM 1010 CB GLU A 64 -2.407 11.531 -0.092 1.00 0.00 C ATOM 1011 CG GLU A 64 -2.049 10.927 -1.441 1.00 0.00 C ATOM 1012 CD GLU A 64 -3.010 11.341 -2.539 1.00 0.00 C ATOM 1013 OE1 GLU A 64 -4.057 10.678 -2.692 1.00 0.00 O ATOM 1014 OE2 GLU A 64 -2.716 12.328 -3.245 1.00 0.00 O ATOM 0 H GLU A 64 0.028 11.860 -0.301 1.00 0.00 H new ATOM 0 HA GLU A 64 -1.710 11.686 1.941 1.00 0.00 H new ATOM 0 HB2 GLU A 64 -3.410 11.206 0.187 1.00 0.00 H new ATOM 0 HB3 GLU A 64 -2.438 12.616 -0.187 1.00 0.00 H new ATOM 0 HG2 GLU A 64 -1.038 11.231 -1.714 1.00 0.00 H new ATOM 0 HG3 GLU A 64 -2.044 9.840 -1.358 1.00 0.00 H new ATOM 1021 N VAL A 65 -2.145 9.297 2.420 1.00 0.00 N ATOM 1022 CA VAL A 65 -2.296 7.894 2.804 1.00 0.00 C ATOM 1023 C VAL A 65 -3.642 7.668 3.501 1.00 0.00 C ATOM 1024 O VAL A 65 -3.876 8.205 4.584 1.00 0.00 O ATOM 1025 CB VAL A 65 -1.169 7.437 3.755 1.00 0.00 C ATOM 1026 CG1 VAL A 65 -1.188 5.926 3.926 1.00 0.00 C ATOM 1027 CG2 VAL A 65 0.187 7.903 3.250 1.00 0.00 C ATOM 0 H VAL A 65 -2.564 9.958 3.074 1.00 0.00 H new ATOM 0 HA VAL A 65 -2.245 7.308 1.886 1.00 0.00 H new ATOM 0 HB VAL A 65 -1.343 7.893 4.730 1.00 0.00 H new ATOM 0 HG11 VAL A 65 -0.386 5.626 4.600 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -2.147 5.619 4.344 1.00 0.00 H new ATOM 0 HG13 VAL A 65 -1.045 5.448 2.957 1.00 0.00 H new ATOM 0 HG21 VAL A 65 0.965 7.569 3.936 1.00 0.00 H new ATOM 0 HG22 VAL A 65 0.371 7.483 2.261 1.00 0.00 H new ATOM 0 HG23 VAL A 65 0.199 8.991 3.190 1.00 0.00 H new