USER MOD reduce.3.24.130724 H: found=0, std=0, add=364, rem=0, adj=15 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 26 CYS SG : rot -110:sc= -0.952 USER MOD Set 1.2: A 54 TYR OH : rot 180:sc= 0 USER MOD Set 2.1: A 36 CYS SG : rot -112:sc= 0.0124 USER MOD Set 2.2: A 47 CYS SG : rot 48:sc= 0.58 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 CYS SG : rot -78:sc= -2.29! USER MOD Single : A 24 CYS SG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ -168:sc= -1.95! (180deg=-2.25!) USER MOD Single : A 35 THR OG1 : rot 77:sc= 1.19 USER MOD Single : A 40 ASN : amide:sc= -0.522 K(o=-0.52,f=-3.6!) USER MOD Single : A 42 GLN : amide:sc= -1.05 K(o=-1.1,f=0) USER MOD Single : A 44 SER OG : rot -100:sc= -1.45 USER MOD Single : A 46 LYS NZ :NH3+ -160:sc= -0.113 (180deg=-0.565) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 LYS NZ :NH3+ -174:sc=-0.00923 (180deg=-0.0427) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 CYS SG : rot 73:sc= 0.768 USER MOD Single : A 58 MET CE :methyl -129:sc= -2.13 (180deg=-3.7) USER MOD Single : A 59 LYS NZ :NH3+ -151:sc= -0.967 (180deg=-1.62!) USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 300 N PRO A 20 0.097 3.288 -6.185 1.00 0.00 N ATOM 301 CA PRO A 20 -0.804 3.747 -7.241 1.00 0.00 C ATOM 302 C PRO A 20 -0.041 4.348 -8.416 1.00 0.00 C ATOM 303 O PRO A 20 -0.315 4.042 -9.577 1.00 0.00 O ATOM 304 CB PRO A 20 -1.632 4.818 -6.536 1.00 0.00 C ATOM 305 CG PRO A 20 -0.715 5.396 -5.510 1.00 0.00 C ATOM 306 CD PRO A 20 0.264 4.309 -5.131 1.00 0.00 C ATOM 0 HA PRO A 20 -1.398 2.939 -7.668 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -1.972 5.580 -7.237 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -2.522 4.390 -6.075 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -0.191 6.266 -5.907 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -1.275 5.732 -4.637 1.00 0.00 H new ATOM 0 HD2 PRO A 20 1.286 4.686 -5.100 1.00 0.00 H new ATOM 0 HD3 PRO A 20 0.045 3.902 -4.144 1.00 0.00 H new ATOM 314 N LYS A 21 0.919 5.208 -8.097 1.00 0.00 N ATOM 315 CA LYS A 21 1.743 5.866 -9.102 1.00 0.00 C ATOM 316 C LYS A 21 2.968 6.516 -8.451 1.00 0.00 C ATOM 317 O LYS A 21 3.284 7.673 -8.732 1.00 0.00 O ATOM 318 CB LYS A 21 0.922 6.927 -9.825 1.00 0.00 C ATOM 319 CG LYS A 21 0.247 7.888 -8.869 1.00 0.00 C ATOM 320 CD LYS A 21 -0.553 8.952 -9.604 1.00 0.00 C ATOM 321 CE LYS A 21 0.354 9.909 -10.362 1.00 0.00 C ATOM 322 NZ LYS A 21 -0.412 11.022 -10.990 1.00 0.00 N ATOM 0 H LYS A 21 1.147 5.468 -7.137 1.00 0.00 H new ATOM 0 HA LYS A 21 2.084 5.118 -9.818 1.00 0.00 H new ATOM 0 HB2 LYS A 21 1.570 7.486 -10.500 1.00 0.00 H new ATOM 0 HB3 LYS A 21 0.165 6.440 -10.440 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -0.413 7.333 -8.203 1.00 0.00 H new ATOM 0 HG3 LYS A 21 1.000 8.368 -8.244 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -1.242 8.474 -10.300 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -1.158 9.511 -8.890 1.00 0.00 H new ATOM 0 HE2 LYS A 21 1.098 10.320 -9.680 1.00 0.00 H new ATOM 0 HE3 LYS A 21 0.896 9.361 -11.133 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 0.243 11.651 -11.497 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -1.105 10.632 -11.660 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -0.909 11.561 -10.252 1.00 0.00 H new ATOM 336 N PRO A 22 3.675 5.771 -7.572 1.00 0.00 N ATOM 337 CA PRO A 22 4.864 6.252 -6.871 1.00 0.00 C ATOM 338 C PRO A 22 5.719 7.181 -7.721 1.00 0.00 C ATOM 339 O PRO A 22 6.251 6.781 -8.757 1.00 0.00 O ATOM 340 CB PRO A 22 5.633 4.958 -6.543 1.00 0.00 C ATOM 341 CG PRO A 22 4.771 3.828 -7.026 1.00 0.00 C ATOM 342 CD PRO A 22 3.391 4.392 -7.194 1.00 0.00 C ATOM 0 HA PRO A 22 4.601 6.845 -5.995 1.00 0.00 H new ATOM 0 HB2 PRO A 22 6.604 4.946 -7.037 1.00 0.00 H new ATOM 0 HB3 PRO A 22 5.819 4.876 -5.472 1.00 0.00 H new ATOM 0 HG2 PRO A 22 5.145 3.429 -7.969 1.00 0.00 H new ATOM 0 HG3 PRO A 22 4.770 3.006 -6.310 1.00 0.00 H new ATOM 0 HD2 PRO A 22 2.825 3.866 -7.963 1.00 0.00 H new ATOM 0 HD3 PRO A 22 2.810 4.332 -6.274 1.00 0.00 H new ATOM 350 N CYS A 23 5.844 8.424 -7.273 1.00 0.00 N ATOM 351 CA CYS A 23 6.632 9.420 -7.988 1.00 0.00 C ATOM 352 C CYS A 23 8.041 9.527 -7.409 1.00 0.00 C ATOM 353 O CYS A 23 8.509 8.620 -6.721 1.00 0.00 O ATOM 354 CB CYS A 23 5.929 10.778 -7.940 1.00 0.00 C ATOM 355 SG CYS A 23 5.118 11.132 -6.365 1.00 0.00 S ATOM 0 H CYS A 23 5.409 8.767 -6.416 1.00 0.00 H new ATOM 0 HA CYS A 23 6.721 9.104 -9.027 1.00 0.00 H new ATOM 0 HB2 CYS A 23 6.659 11.561 -8.145 1.00 0.00 H new ATOM 0 HB3 CYS A 23 5.186 10.819 -8.737 1.00 0.00 H new ATOM 0 HG CYS A 23 3.994 10.481 -6.300 1.00 0.00 H new ATOM 361 N CYS A 24 8.714 10.639 -7.696 1.00 0.00 N ATOM 362 CA CYS A 24 10.076 10.857 -7.217 1.00 0.00 C ATOM 363 C CYS A 24 10.111 11.193 -5.726 1.00 0.00 C ATOM 364 O CYS A 24 11.138 11.015 -5.070 1.00 0.00 O ATOM 365 CB CYS A 24 10.743 11.976 -8.021 1.00 0.00 C ATOM 366 SG CYS A 24 10.869 11.636 -9.792 1.00 0.00 S ATOM 0 H CYS A 24 8.338 11.403 -8.258 1.00 0.00 H new ATOM 0 HA CYS A 24 10.626 9.927 -7.359 1.00 0.00 H new ATOM 0 HB2 CYS A 24 10.179 12.898 -7.878 1.00 0.00 H new ATOM 0 HB3 CYS A 24 11.743 12.149 -7.623 1.00 0.00 H new ATOM 0 HG CYS A 24 11.444 12.639 -10.387 1.00 0.00 H new ATOM 372 N VAL A 25 8.992 11.676 -5.190 1.00 0.00 N ATOM 373 CA VAL A 25 8.921 12.032 -3.775 1.00 0.00 C ATOM 374 C VAL A 25 8.939 10.788 -2.889 1.00 0.00 C ATOM 375 O VAL A 25 9.013 10.885 -1.664 1.00 0.00 O ATOM 376 CB VAL A 25 7.657 12.861 -3.458 1.00 0.00 C ATOM 377 CG1 VAL A 25 6.425 11.972 -3.402 1.00 0.00 C ATOM 378 CG2 VAL A 25 7.832 13.625 -2.153 1.00 0.00 C ATOM 0 H VAL A 25 8.128 11.829 -5.710 1.00 0.00 H new ATOM 0 HA VAL A 25 9.802 12.638 -3.562 1.00 0.00 H new ATOM 0 HB VAL A 25 7.514 13.584 -4.261 1.00 0.00 H new ATOM 0 HG11 VAL A 25 5.548 12.579 -3.177 1.00 0.00 H new ATOM 0 HG12 VAL A 25 6.288 11.479 -4.364 1.00 0.00 H new ATOM 0 HG13 VAL A 25 6.554 11.220 -2.624 1.00 0.00 H new ATOM 0 HG21 VAL A 25 6.931 14.203 -1.946 1.00 0.00 H new ATOM 0 HG22 VAL A 25 8.006 12.921 -1.339 1.00 0.00 H new ATOM 0 HG23 VAL A 25 8.684 14.299 -2.237 1.00 0.00 H new ATOM 388 N CYS A 26 8.873 9.616 -3.517 1.00 0.00 N ATOM 389 CA CYS A 26 8.878 8.354 -2.783 1.00 0.00 C ATOM 390 C CYS A 26 10.272 8.031 -2.250 1.00 0.00 C ATOM 391 O CYS A 26 10.471 7.010 -1.592 1.00 0.00 O ATOM 392 CB CYS A 26 8.386 7.220 -3.681 1.00 0.00 C ATOM 393 SG CYS A 26 6.733 7.489 -4.363 1.00 0.00 S ATOM 0 H CYS A 26 8.816 9.515 -4.530 1.00 0.00 H new ATOM 0 HA CYS A 26 8.204 8.456 -1.932 1.00 0.00 H new ATOM 0 HB2 CYS A 26 9.090 7.089 -4.503 1.00 0.00 H new ATOM 0 HB3 CYS A 26 8.386 6.292 -3.110 1.00 0.00 H new ATOM 0 HG CYS A 26 5.896 6.660 -3.812 1.00 0.00 H new ATOM 399 N LYS A 27 11.230 8.908 -2.544 1.00 0.00 N ATOM 400 CA LYS A 27 12.609 8.732 -2.095 1.00 0.00 C ATOM 401 C LYS A 27 13.231 7.463 -2.686 1.00 0.00 C ATOM 402 O LYS A 27 12.519 6.575 -3.157 1.00 0.00 O ATOM 403 CB LYS A 27 12.661 8.685 -0.566 1.00 0.00 C ATOM 404 CG LYS A 27 12.129 9.941 0.104 1.00 0.00 C ATOM 405 CD LYS A 27 12.984 11.156 -0.223 1.00 0.00 C ATOM 406 CE LYS A 27 12.437 12.416 0.430 1.00 0.00 C ATOM 407 NZ LYS A 27 13.270 13.611 0.119 1.00 0.00 N ATOM 0 H LYS A 27 11.075 9.752 -3.095 1.00 0.00 H new ATOM 0 HA LYS A 27 13.190 9.584 -2.448 1.00 0.00 H new ATOM 0 HB2 LYS A 27 12.085 7.827 -0.218 1.00 0.00 H new ATOM 0 HB3 LYS A 27 13.692 8.526 -0.251 1.00 0.00 H new ATOM 0 HG2 LYS A 27 11.103 10.120 -0.219 1.00 0.00 H new ATOM 0 HG3 LYS A 27 12.102 9.794 1.184 1.00 0.00 H new ATOM 0 HD2 LYS A 27 14.006 10.984 0.115 1.00 0.00 H new ATOM 0 HD3 LYS A 27 13.024 11.293 -1.304 1.00 0.00 H new ATOM 0 HE2 LYS A 27 11.416 12.587 0.089 1.00 0.00 H new ATOM 0 HE3 LYS A 27 12.393 12.275 1.510 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 12.863 14.448 0.583 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 14.238 13.459 0.467 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 13.291 13.761 -0.910 1.00 0.00 H new ATOM 421 N PRO A 28 14.575 7.363 -2.672 1.00 0.00 N ATOM 422 CA PRO A 28 15.288 6.197 -3.209 1.00 0.00 C ATOM 423 C PRO A 28 14.967 4.917 -2.445 1.00 0.00 C ATOM 424 O PRO A 28 15.207 3.815 -2.939 1.00 0.00 O ATOM 425 CB PRO A 28 16.768 6.562 -3.040 1.00 0.00 C ATOM 426 CG PRO A 28 16.789 7.606 -1.979 1.00 0.00 C ATOM 427 CD PRO A 28 15.506 8.370 -2.132 1.00 0.00 C ATOM 0 HA PRO A 28 15.004 5.993 -4.241 1.00 0.00 H new ATOM 0 HB2 PRO A 28 17.358 5.693 -2.750 1.00 0.00 H new ATOM 0 HB3 PRO A 28 17.191 6.938 -3.972 1.00 0.00 H new ATOM 0 HG2 PRO A 28 16.860 7.156 -0.989 1.00 0.00 H new ATOM 0 HG3 PRO A 28 17.651 8.263 -2.094 1.00 0.00 H new ATOM 0 HD2 PRO A 28 15.159 8.769 -1.179 1.00 0.00 H new ATOM 0 HD3 PRO A 28 15.620 9.217 -2.809 1.00 0.00 H new ATOM 435 N GLU A 29 14.432 5.073 -1.236 1.00 0.00 N ATOM 436 CA GLU A 29 14.077 3.933 -0.394 1.00 0.00 C ATOM 437 C GLU A 29 13.318 2.871 -1.187 1.00 0.00 C ATOM 438 O GLU A 29 13.540 1.674 -1.006 1.00 0.00 O ATOM 439 CB GLU A 29 13.236 4.396 0.797 1.00 0.00 C ATOM 440 CG GLU A 29 13.949 5.396 1.693 1.00 0.00 C ATOM 441 CD GLU A 29 15.252 4.856 2.248 1.00 0.00 C ATOM 442 OE1 GLU A 29 15.206 4.099 3.240 1.00 0.00 O ATOM 443 OE2 GLU A 29 16.318 5.187 1.687 1.00 0.00 O ATOM 0 H GLU A 29 14.234 5.981 -0.816 1.00 0.00 H new ATOM 0 HA GLU A 29 15.002 3.487 -0.029 1.00 0.00 H new ATOM 0 HB2 GLU A 29 12.314 4.845 0.427 1.00 0.00 H new ATOM 0 HB3 GLU A 29 12.952 3.527 1.390 1.00 0.00 H new ATOM 0 HG2 GLU A 29 14.149 6.307 1.128 1.00 0.00 H new ATOM 0 HG3 GLU A 29 13.293 5.671 2.519 1.00 0.00 H new ATOM 450 N LYS A 30 12.424 3.317 -2.064 1.00 0.00 N ATOM 451 CA LYS A 30 11.638 2.402 -2.885 1.00 0.00 C ATOM 452 C LYS A 30 12.544 1.586 -3.801 1.00 0.00 C ATOM 453 O LYS A 30 12.419 0.364 -3.888 1.00 0.00 O ATOM 454 CB LYS A 30 10.619 3.179 -3.722 1.00 0.00 C ATOM 455 CG LYS A 30 9.701 2.288 -4.546 1.00 0.00 C ATOM 456 CD LYS A 30 8.827 3.100 -5.489 1.00 0.00 C ATOM 457 CE LYS A 30 9.648 3.760 -6.587 1.00 0.00 C ATOM 458 NZ LYS A 30 8.795 4.537 -7.528 1.00 0.00 N ATOM 0 H LYS A 30 12.226 4.305 -2.224 1.00 0.00 H new ATOM 0 HA LYS A 30 11.107 1.720 -2.220 1.00 0.00 H new ATOM 0 HB2 LYS A 30 10.013 3.797 -3.060 1.00 0.00 H new ATOM 0 HB3 LYS A 30 11.151 3.856 -4.391 1.00 0.00 H new ATOM 0 HG2 LYS A 30 10.300 1.582 -5.122 1.00 0.00 H new ATOM 0 HG3 LYS A 30 9.069 1.701 -3.879 1.00 0.00 H new ATOM 0 HD2 LYS A 30 8.074 2.451 -5.937 1.00 0.00 H new ATOM 0 HD3 LYS A 30 8.294 3.864 -4.924 1.00 0.00 H new ATOM 0 HE2 LYS A 30 10.389 4.422 -6.138 1.00 0.00 H new ATOM 0 HE3 LYS A 30 10.195 2.996 -7.140 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 9.352 4.799 -8.366 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 7.983 3.957 -7.820 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 8.453 5.398 -7.056 1.00 0.00 H new ATOM 472 N GLU A 31 13.455 2.274 -4.483 1.00 0.00 N ATOM 473 CA GLU A 31 14.386 1.622 -5.396 1.00 0.00 C ATOM 474 C GLU A 31 15.230 0.584 -4.664 1.00 0.00 C ATOM 475 O GLU A 31 15.489 -0.500 -5.187 1.00 0.00 O ATOM 476 CB GLU A 31 15.292 2.662 -6.058 1.00 0.00 C ATOM 477 CG GLU A 31 14.532 3.715 -6.847 1.00 0.00 C ATOM 478 CD GLU A 31 13.740 3.124 -7.997 1.00 0.00 C ATOM 479 OE1 GLU A 31 12.583 2.712 -7.771 1.00 0.00 O ATOM 480 OE2 GLU A 31 14.276 3.077 -9.125 1.00 0.00 O ATOM 0 H GLU A 31 13.568 3.286 -4.420 1.00 0.00 H new ATOM 0 HA GLU A 31 13.807 1.112 -6.166 1.00 0.00 H new ATOM 0 HB2 GLU A 31 15.887 3.155 -5.290 1.00 0.00 H new ATOM 0 HB3 GLU A 31 15.989 2.153 -6.724 1.00 0.00 H new ATOM 0 HG2 GLU A 31 13.854 4.245 -6.178 1.00 0.00 H new ATOM 0 HG3 GLU A 31 15.236 4.451 -7.236 1.00 0.00 H new ATOM 487 N GLU A 32 15.657 0.922 -3.450 1.00 0.00 N ATOM 488 CA GLU A 32 16.470 0.016 -2.646 1.00 0.00 C ATOM 489 C GLU A 32 15.662 -1.208 -2.229 1.00 0.00 C ATOM 490 O GLU A 32 16.195 -2.315 -2.144 1.00 0.00 O ATOM 491 CB GLU A 32 17.008 0.736 -1.408 1.00 0.00 C ATOM 492 CG GLU A 32 17.917 1.909 -1.732 1.00 0.00 C ATOM 493 CD GLU A 32 18.491 2.563 -0.490 1.00 0.00 C ATOM 494 OE1 GLU A 32 19.570 2.127 -0.036 1.00 0.00 O ATOM 495 OE2 GLU A 32 17.862 3.509 0.028 1.00 0.00 O ATOM 0 H GLU A 32 15.453 1.816 -3.003 1.00 0.00 H new ATOM 0 HA GLU A 32 17.312 -0.315 -3.254 1.00 0.00 H new ATOM 0 HB2 GLU A 32 16.168 1.092 -0.812 1.00 0.00 H new ATOM 0 HB3 GLU A 32 17.556 0.022 -0.793 1.00 0.00 H new ATOM 0 HG2 GLU A 32 18.733 1.566 -2.368 1.00 0.00 H new ATOM 0 HG3 GLU A 32 17.358 2.650 -2.303 1.00 0.00 H new ATOM 502 N ARG A 33 14.375 -1.001 -1.966 1.00 0.00 N ATOM 503 CA ARG A 33 13.492 -2.089 -1.564 1.00 0.00 C ATOM 504 C ARG A 33 13.373 -3.120 -2.682 1.00 0.00 C ATOM 505 O ARG A 33 13.585 -4.314 -2.467 1.00 0.00 O ATOM 506 CB ARG A 33 12.108 -1.547 -1.200 1.00 0.00 C ATOM 507 CG ARG A 33 11.132 -2.620 -0.747 1.00 0.00 C ATOM 508 CD ARG A 33 9.754 -2.039 -0.469 1.00 0.00 C ATOM 509 NE ARG A 33 9.186 -1.388 -1.647 1.00 0.00 N ATOM 510 CZ ARG A 33 7.943 -0.917 -1.704 1.00 0.00 C ATOM 511 NH1 ARG A 33 7.140 -1.027 -0.655 1.00 0.00 N ATOM 512 NH2 ARG A 33 7.500 -0.338 -2.811 1.00 0.00 N ATOM 0 H ARG A 33 13.921 -0.089 -2.024 1.00 0.00 H new ATOM 0 HA ARG A 33 13.921 -2.573 -0.686 1.00 0.00 H new ATOM 0 HB2 ARG A 33 12.214 -0.807 -0.407 1.00 0.00 H new ATOM 0 HB3 ARG A 33 11.691 -1.030 -2.064 1.00 0.00 H new ATOM 0 HG2 ARG A 33 11.055 -3.391 -1.514 1.00 0.00 H new ATOM 0 HG3 ARG A 33 11.513 -3.103 0.153 1.00 0.00 H new ATOM 0 HD2 ARG A 33 9.086 -2.834 -0.137 1.00 0.00 H new ATOM 0 HD3 ARG A 33 9.822 -1.318 0.346 1.00 0.00 H new ATOM 0 HE ARG A 33 9.776 -1.289 -2.473 1.00 0.00 H new ATOM 0 HH11 ARG A 33 7.475 -1.474 0.199 1.00 0.00 H new ATOM 0 HH12 ARG A 33 6.188 -0.665 -0.702 1.00 0.00 H new ATOM 0 HH21 ARG A 33 8.113 -0.253 -3.622 1.00 0.00 H new ATOM 0 HH22 ARG A 33 6.547 0.022 -2.852 1.00 0.00 H new ATOM 526 N ASP A 34 13.034 -2.647 -3.878 1.00 0.00 N ATOM 527 CA ASP A 34 12.892 -3.522 -5.035 1.00 0.00 C ATOM 528 C ASP A 34 14.203 -4.243 -5.325 1.00 0.00 C ATOM 529 O ASP A 34 14.213 -5.439 -5.621 1.00 0.00 O ATOM 530 CB ASP A 34 12.456 -2.718 -6.261 1.00 0.00 C ATOM 531 CG ASP A 34 12.366 -3.574 -7.509 1.00 0.00 C ATOM 532 OD1 ASP A 34 11.325 -4.235 -7.702 1.00 0.00 O ATOM 533 OD2 ASP A 34 13.338 -3.583 -8.294 1.00 0.00 O ATOM 0 H ASP A 34 12.853 -1.662 -4.070 1.00 0.00 H new ATOM 0 HA ASP A 34 12.127 -4.265 -4.810 1.00 0.00 H new ATOM 0 HB2 ASP A 34 11.486 -2.260 -6.066 1.00 0.00 H new ATOM 0 HB3 ASP A 34 13.163 -1.906 -6.430 1.00 0.00 H new ATOM 538 N THR A 35 15.309 -3.508 -5.236 1.00 0.00 N ATOM 539 CA THR A 35 16.628 -4.077 -5.483 1.00 0.00 C ATOM 540 C THR A 35 16.929 -5.193 -4.488 1.00 0.00 C ATOM 541 O THR A 35 17.529 -6.207 -4.839 1.00 0.00 O ATOM 542 CB THR A 35 17.731 -3.004 -5.390 1.00 0.00 C ATOM 543 OG1 THR A 35 17.501 -1.980 -6.364 1.00 0.00 O ATOM 544 CG2 THR A 35 19.107 -3.616 -5.611 1.00 0.00 C ATOM 0 H THR A 35 15.316 -2.517 -4.994 1.00 0.00 H new ATOM 0 HA THR A 35 16.619 -4.484 -6.494 1.00 0.00 H new ATOM 0 HB THR A 35 17.699 -2.572 -4.390 1.00 0.00 H new ATOM 0 HG1 THR A 35 16.780 -1.392 -6.057 1.00 0.00 H new ATOM 0 HG21 THR A 35 19.867 -2.838 -5.540 1.00 0.00 H new ATOM 0 HG22 THR A 35 19.294 -4.376 -4.852 1.00 0.00 H new ATOM 0 HG23 THR A 35 19.147 -4.074 -6.600 1.00 0.00 H new ATOM 552 N CYS A 36 16.504 -4.995 -3.244 1.00 0.00 N ATOM 553 CA CYS A 36 16.720 -5.986 -2.197 1.00 0.00 C ATOM 554 C CYS A 36 15.977 -7.277 -2.520 1.00 0.00 C ATOM 555 O CYS A 36 16.540 -8.368 -2.436 1.00 0.00 O ATOM 556 CB CYS A 36 16.255 -5.441 -0.845 1.00 0.00 C ATOM 557 SG CYS A 36 16.476 -6.595 0.530 1.00 0.00 S ATOM 0 H CYS A 36 16.009 -4.158 -2.937 1.00 0.00 H new ATOM 0 HA CYS A 36 17.787 -6.201 -2.144 1.00 0.00 H new ATOM 0 HB2 CYS A 36 16.802 -4.524 -0.627 1.00 0.00 H new ATOM 0 HB3 CYS A 36 15.201 -5.174 -0.916 1.00 0.00 H new ATOM 0 HG CYS A 36 15.313 -6.983 0.962 1.00 0.00 H new ATOM 563 N ILE A 37 14.708 -7.141 -2.897 1.00 0.00 N ATOM 564 CA ILE A 37 13.879 -8.293 -3.234 1.00 0.00 C ATOM 565 C ILE A 37 14.299 -8.905 -4.569 1.00 0.00 C ATOM 566 O ILE A 37 14.009 -10.068 -4.850 1.00 0.00 O ATOM 567 CB ILE A 37 12.388 -7.903 -3.301 1.00 0.00 C ATOM 568 CG1 ILE A 37 11.974 -7.177 -2.019 1.00 0.00 C ATOM 569 CG2 ILE A 37 11.524 -9.138 -3.521 1.00 0.00 C ATOM 570 CD1 ILE A 37 10.576 -6.597 -2.070 1.00 0.00 C ATOM 0 H ILE A 37 14.232 -6.243 -2.977 1.00 0.00 H new ATOM 0 HA ILE A 37 14.021 -9.031 -2.445 1.00 0.00 H new ATOM 0 HB ILE A 37 12.241 -7.228 -4.144 1.00 0.00 H new ATOM 0 HG12 ILE A 37 12.039 -7.872 -1.182 1.00 0.00 H new ATOM 0 HG13 ILE A 37 12.684 -6.374 -1.822 1.00 0.00 H new ATOM 0 HG21 ILE A 37 10.475 -8.845 -3.566 1.00 0.00 H new ATOM 0 HG22 ILE A 37 11.807 -9.618 -4.458 1.00 0.00 H new ATOM 0 HG23 ILE A 37 11.671 -9.836 -2.697 1.00 0.00 H new ATOM 0 HD11 ILE A 37 10.354 -6.098 -1.126 1.00 0.00 H new ATOM 0 HD12 ILE A 37 10.511 -5.876 -2.885 1.00 0.00 H new ATOM 0 HD13 ILE A 37 9.856 -7.398 -2.235 1.00 0.00 H new ATOM 582 N LEU A 38 14.990 -8.115 -5.385 1.00 0.00 N ATOM 583 CA LEU A 38 15.445 -8.575 -6.693 1.00 0.00 C ATOM 584 C LEU A 38 16.662 -9.488 -6.558 1.00 0.00 C ATOM 585 O LEU A 38 16.706 -10.569 -7.147 1.00 0.00 O ATOM 586 CB LEU A 38 15.780 -7.374 -7.584 1.00 0.00 C ATOM 587 CG LEU A 38 15.744 -7.641 -9.093 1.00 0.00 C ATOM 588 CD1 LEU A 38 15.704 -6.329 -9.861 1.00 0.00 C ATOM 589 CD2 LEU A 38 16.946 -8.468 -9.525 1.00 0.00 C ATOM 0 H LEU A 38 15.247 -7.153 -5.164 1.00 0.00 H new ATOM 0 HA LEU A 38 14.641 -9.148 -7.154 1.00 0.00 H new ATOM 0 HB2 LEU A 38 15.080 -6.570 -7.358 1.00 0.00 H new ATOM 0 HB3 LEU A 38 16.774 -7.014 -7.320 1.00 0.00 H new ATOM 0 HG LEU A 38 14.840 -8.208 -9.317 1.00 0.00 H new ATOM 0 HD11 LEU A 38 15.679 -6.534 -10.931 1.00 0.00 H new ATOM 0 HD12 LEU A 38 14.813 -5.769 -9.578 1.00 0.00 H new ATOM 0 HD13 LEU A 38 16.592 -5.742 -9.625 1.00 0.00 H new ATOM 0 HD21 LEU A 38 16.899 -8.645 -10.600 1.00 0.00 H new ATOM 0 HD22 LEU A 38 17.863 -7.930 -9.286 1.00 0.00 H new ATOM 0 HD23 LEU A 38 16.938 -9.423 -9.000 1.00 0.00 H new ATOM 601 N PHE A 39 17.644 -9.050 -5.777 1.00 0.00 N ATOM 602 CA PHE A 39 18.864 -9.825 -5.572 1.00 0.00 C ATOM 603 C PHE A 39 18.702 -10.830 -4.437 1.00 0.00 C ATOM 604 O PHE A 39 18.871 -12.033 -4.633 1.00 0.00 O ATOM 605 CB PHE A 39 20.040 -8.892 -5.277 1.00 0.00 C ATOM 606 CG PHE A 39 20.525 -8.137 -6.480 1.00 0.00 C ATOM 607 CD1 PHE A 39 19.845 -7.019 -6.936 1.00 0.00 C ATOM 608 CD2 PHE A 39 21.663 -8.547 -7.156 1.00 0.00 C ATOM 609 CE1 PHE A 39 20.292 -6.323 -8.043 1.00 0.00 C ATOM 610 CE2 PHE A 39 22.115 -7.856 -8.263 1.00 0.00 C ATOM 611 CZ PHE A 39 21.428 -6.742 -8.709 1.00 0.00 C ATOM 0 H PHE A 39 17.619 -8.162 -5.275 1.00 0.00 H new ATOM 0 HA PHE A 39 19.063 -10.379 -6.489 1.00 0.00 H new ATOM 0 HB2 PHE A 39 19.744 -8.180 -4.507 1.00 0.00 H new ATOM 0 HB3 PHE A 39 20.864 -9.478 -4.869 1.00 0.00 H new ATOM 0 HD1 PHE A 39 18.956 -6.688 -6.420 1.00 0.00 H new ATOM 0 HD2 PHE A 39 22.203 -9.417 -6.813 1.00 0.00 H new ATOM 0 HE1 PHE A 39 19.754 -5.452 -8.387 1.00 0.00 H new ATOM 0 HE2 PHE A 39 23.004 -8.185 -8.780 1.00 0.00 H new ATOM 0 HZ PHE A 39 21.778 -6.201 -9.576 1.00 0.00 H new ATOM 621 N ASN A 40 18.376 -10.332 -3.249 1.00 0.00 N ATOM 622 CA ASN A 40 18.198 -11.193 -2.085 1.00 0.00 C ATOM 623 C ASN A 40 16.878 -11.952 -2.170 1.00 0.00 C ATOM 624 O ASN A 40 16.862 -13.180 -2.244 1.00 0.00 O ATOM 625 CB ASN A 40 18.245 -10.366 -0.798 1.00 0.00 C ATOM 626 CG ASN A 40 19.562 -9.634 -0.625 1.00 0.00 C ATOM 627 OD1 ASN A 40 20.219 -9.272 -1.602 1.00 0.00 O ATOM 628 ND2 ASN A 40 19.954 -9.412 0.623 1.00 0.00 N ATOM 0 H ASN A 40 18.230 -9.339 -3.067 1.00 0.00 H new ATOM 0 HA ASN A 40 19.013 -11.917 -2.070 1.00 0.00 H new ATOM 0 HB2 ASN A 40 17.429 -9.643 -0.805 1.00 0.00 H new ATOM 0 HB3 ASN A 40 18.083 -11.022 0.057 1.00 0.00 H new ATOM 0 HD21 ASN A 40 20.831 -8.924 0.803 1.00 0.00 H new ATOM 0 HD22 ASN A 40 19.378 -9.730 1.403 1.00 0.00 H new ATOM 635 N GLY A 41 15.773 -11.213 -2.162 1.00 0.00 N ATOM 636 CA GLY A 41 14.465 -11.834 -2.240 1.00 0.00 C ATOM 637 C GLY A 41 13.570 -11.459 -1.076 1.00 0.00 C ATOM 638 O GLY A 41 14.029 -10.876 -0.093 1.00 0.00 O ATOM 0 H GLY A 41 15.761 -10.195 -2.103 1.00 0.00 H new ATOM 0 HA2 GLY A 41 13.983 -11.541 -3.173 1.00 0.00 H new ATOM 0 HA3 GLY A 41 14.583 -12.917 -2.269 1.00 0.00 H new ATOM 642 N GLN A 42 12.291 -11.794 -1.191 1.00 0.00 N ATOM 643 CA GLN A 42 11.323 -11.498 -0.143 1.00 0.00 C ATOM 644 C GLN A 42 11.458 -12.491 1.007 1.00 0.00 C ATOM 645 O GLN A 42 10.924 -12.277 2.096 1.00 0.00 O ATOM 646 CB GLN A 42 9.902 -11.538 -0.713 1.00 0.00 C ATOM 647 CG GLN A 42 8.824 -11.186 0.299 1.00 0.00 C ATOM 648 CD GLN A 42 7.426 -11.242 -0.290 1.00 0.00 C ATOM 649 OE1 GLN A 42 6.536 -10.501 0.125 1.00 0.00 O ATOM 650 NE2 GLN A 42 7.225 -12.129 -1.260 1.00 0.00 N ATOM 0 H GLN A 42 11.899 -12.272 -2.002 1.00 0.00 H new ATOM 0 HA GLN A 42 11.522 -10.497 0.241 1.00 0.00 H new ATOM 0 HB2 GLN A 42 9.838 -10.846 -1.553 1.00 0.00 H new ATOM 0 HB3 GLN A 42 9.706 -12.536 -1.106 1.00 0.00 H new ATOM 0 HG2 GLN A 42 8.886 -11.873 1.143 1.00 0.00 H new ATOM 0 HG3 GLN A 42 9.010 -10.185 0.688 1.00 0.00 H new ATOM 0 HE21 GLN A 42 7.992 -12.724 -1.574 1.00 0.00 H new ATOM 0 HE22 GLN A 42 6.304 -12.214 -1.690 1.00 0.00 H new ATOM 659 N ASP A 43 12.183 -13.578 0.758 1.00 0.00 N ATOM 660 CA ASP A 43 12.390 -14.608 1.770 1.00 0.00 C ATOM 661 C ASP A 43 13.526 -14.228 2.711 1.00 0.00 C ATOM 662 O ASP A 43 13.594 -14.710 3.843 1.00 0.00 O ATOM 663 CB ASP A 43 12.689 -15.953 1.107 1.00 0.00 C ATOM 664 CG ASP A 43 13.921 -15.903 0.224 1.00 0.00 C ATOM 665 OD1 ASP A 43 15.033 -16.137 0.743 1.00 0.00 O ATOM 666 OD2 ASP A 43 13.775 -15.631 -0.986 1.00 0.00 O ATOM 0 H ASP A 43 12.637 -13.768 -0.136 1.00 0.00 H new ATOM 0 HA ASP A 43 11.474 -14.695 2.354 1.00 0.00 H new ATOM 0 HB2 ASP A 43 12.828 -16.711 1.877 1.00 0.00 H new ATOM 0 HB3 ASP A 43 11.830 -16.259 0.510 1.00 0.00 H new ATOM 671 N SER A 44 14.420 -13.363 2.238 1.00 0.00 N ATOM 672 CA SER A 44 15.550 -12.916 3.046 1.00 0.00 C ATOM 673 C SER A 44 15.059 -12.268 4.335 1.00 0.00 C ATOM 674 O SER A 44 14.629 -11.113 4.336 1.00 0.00 O ATOM 675 CB SER A 44 16.416 -11.932 2.256 1.00 0.00 C ATOM 676 OG SER A 44 16.927 -12.535 1.080 1.00 0.00 O ATOM 0 H SER A 44 14.384 -12.959 1.302 1.00 0.00 H new ATOM 0 HA SER A 44 16.156 -13.785 3.302 1.00 0.00 H new ATOM 0 HB2 SER A 44 15.826 -11.054 1.992 1.00 0.00 H new ATOM 0 HB3 SER A 44 17.241 -11.586 2.879 1.00 0.00 H new ATOM 0 HG SER A 44 17.855 -12.812 1.231 1.00 0.00 H new ATOM 682 N GLU A 45 15.122 -13.023 5.428 1.00 0.00 N ATOM 683 CA GLU A 45 14.674 -12.538 6.729 1.00 0.00 C ATOM 684 C GLU A 45 13.186 -12.189 6.691 1.00 0.00 C ATOM 685 O GLU A 45 12.339 -13.062 6.874 1.00 0.00 O ATOM 686 CB GLU A 45 15.504 -11.329 7.173 1.00 0.00 C ATOM 687 CG GLU A 45 16.943 -11.676 7.517 1.00 0.00 C ATOM 688 CD GLU A 45 17.046 -12.654 8.671 1.00 0.00 C ATOM 689 OE1 GLU A 45 17.096 -12.198 9.833 1.00 0.00 O ATOM 690 OE2 GLU A 45 17.076 -13.877 8.412 1.00 0.00 O ATOM 0 H GLU A 45 15.481 -13.978 5.438 1.00 0.00 H new ATOM 0 HA GLU A 45 14.819 -13.335 7.458 1.00 0.00 H new ATOM 0 HB2 GLU A 45 15.498 -10.583 6.379 1.00 0.00 H new ATOM 0 HB3 GLU A 45 15.031 -10.873 8.042 1.00 0.00 H new ATOM 0 HG2 GLU A 45 17.430 -12.102 6.640 1.00 0.00 H new ATOM 0 HG3 GLU A 45 17.483 -10.763 7.770 1.00 0.00 H new ATOM 697 N LYS A 46 12.872 -10.918 6.445 1.00 0.00 N ATOM 698 CA LYS A 46 11.484 -10.467 6.379 1.00 0.00 C ATOM 699 C LYS A 46 11.354 -9.205 5.533 1.00 0.00 C ATOM 700 O LYS A 46 10.343 -9.002 4.859 1.00 0.00 O ATOM 701 CB LYS A 46 10.932 -10.209 7.777 1.00 0.00 C ATOM 702 CG LYS A 46 10.427 -11.463 8.472 1.00 0.00 C ATOM 703 CD LYS A 46 8.951 -11.356 8.810 1.00 0.00 C ATOM 704 CE LYS A 46 8.403 -12.682 9.313 1.00 0.00 C ATOM 705 NZ LYS A 46 8.526 -13.758 8.292 1.00 0.00 N ATOM 0 H LYS A 46 13.561 -10.182 6.288 1.00 0.00 H new ATOM 0 HA LYS A 46 10.904 -11.261 5.909 1.00 0.00 H new ATOM 0 HB2 LYS A 46 11.711 -9.754 8.388 1.00 0.00 H new ATOM 0 HB3 LYS A 46 10.118 -9.488 7.710 1.00 0.00 H new ATOM 0 HG2 LYS A 46 10.592 -12.328 7.830 1.00 0.00 H new ATOM 0 HG3 LYS A 46 10.999 -11.630 9.385 1.00 0.00 H new ATOM 0 HD2 LYS A 46 8.804 -10.588 9.569 1.00 0.00 H new ATOM 0 HD3 LYS A 46 8.395 -11.042 7.927 1.00 0.00 H new ATOM 0 HE2 LYS A 46 8.937 -12.976 10.216 1.00 0.00 H new ATOM 0 HE3 LYS A 46 7.355 -12.561 9.588 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 7.863 -14.527 8.517 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 8.303 -13.372 7.352 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 9.498 -14.127 8.292 1.00 0.00 H new ATOM 719 N CYS A 47 12.381 -8.358 5.574 1.00 0.00 N ATOM 720 CA CYS A 47 12.381 -7.114 4.811 1.00 0.00 C ATOM 721 C CYS A 47 11.166 -6.263 5.164 1.00 0.00 C ATOM 722 O CYS A 47 10.756 -5.394 4.393 1.00 0.00 O ATOM 723 CB CYS A 47 12.390 -7.412 3.309 1.00 0.00 C ATOM 724 SG CYS A 47 13.801 -8.400 2.761 1.00 0.00 S ATOM 0 H CYS A 47 13.223 -8.512 6.128 1.00 0.00 H new ATOM 0 HA CYS A 47 13.282 -6.557 5.069 1.00 0.00 H new ATOM 0 HB2 CYS A 47 11.470 -7.935 3.048 1.00 0.00 H new ATOM 0 HB3 CYS A 47 12.386 -6.469 2.762 1.00 0.00 H new ATOM 0 HG CYS A 47 13.951 -9.419 3.554 1.00 0.00 H new ATOM 730 N LYS A 48 10.596 -6.517 6.338 1.00 0.00 N ATOM 731 CA LYS A 48 9.423 -5.782 6.796 1.00 0.00 C ATOM 732 C LYS A 48 9.791 -4.360 7.207 1.00 0.00 C ATOM 733 O LYS A 48 8.956 -3.458 7.164 1.00 0.00 O ATOM 734 CB LYS A 48 8.766 -6.516 7.966 1.00 0.00 C ATOM 735 CG LYS A 48 7.483 -5.861 8.454 1.00 0.00 C ATOM 736 CD LYS A 48 6.880 -6.620 9.626 1.00 0.00 C ATOM 737 CE LYS A 48 7.737 -6.495 10.876 1.00 0.00 C ATOM 738 NZ LYS A 48 7.176 -7.277 12.014 1.00 0.00 N ATOM 0 H LYS A 48 10.928 -7.227 6.990 1.00 0.00 H new ATOM 0 HA LYS A 48 8.715 -5.723 5.969 1.00 0.00 H new ATOM 0 HB2 LYS A 48 8.549 -7.541 7.665 1.00 0.00 H new ATOM 0 HB3 LYS A 48 9.474 -6.570 8.793 1.00 0.00 H new ATOM 0 HG2 LYS A 48 7.689 -4.833 8.752 1.00 0.00 H new ATOM 0 HG3 LYS A 48 6.762 -5.818 7.638 1.00 0.00 H new ATOM 0 HD2 LYS A 48 5.880 -6.239 9.831 1.00 0.00 H new ATOM 0 HD3 LYS A 48 6.772 -7.672 9.362 1.00 0.00 H new ATOM 0 HE2 LYS A 48 8.747 -6.842 10.660 1.00 0.00 H new ATOM 0 HE3 LYS A 48 7.815 -5.445 11.160 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 7.789 -7.166 12.847 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 6.222 -6.929 12.237 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 7.126 -8.282 11.753 1.00 0.00 H new ATOM 752 N GLU A 49 11.045 -4.166 7.606 1.00 0.00 N ATOM 753 CA GLU A 49 11.518 -2.851 8.027 1.00 0.00 C ATOM 754 C GLU A 49 11.348 -1.828 6.906 1.00 0.00 C ATOM 755 O GLU A 49 10.980 -0.680 7.152 1.00 0.00 O ATOM 756 CB GLU A 49 12.988 -2.922 8.446 1.00 0.00 C ATOM 757 CG GLU A 49 13.530 -1.609 8.988 1.00 0.00 C ATOM 758 CD GLU A 49 12.881 -1.205 10.297 1.00 0.00 C ATOM 759 OE1 GLU A 49 11.795 -0.589 10.257 1.00 0.00 O ATOM 760 OE2 GLU A 49 13.459 -1.503 11.363 1.00 0.00 O ATOM 0 H GLU A 49 11.751 -4.901 7.647 1.00 0.00 H new ATOM 0 HA GLU A 49 10.919 -2.535 8.881 1.00 0.00 H new ATOM 0 HB2 GLU A 49 13.104 -3.695 9.206 1.00 0.00 H new ATOM 0 HB3 GLU A 49 13.587 -3.227 7.588 1.00 0.00 H new ATOM 0 HG2 GLU A 49 14.607 -1.697 9.133 1.00 0.00 H new ATOM 0 HG3 GLU A 49 13.371 -0.823 8.250 1.00 0.00 H new ATOM 767 N PHE A 50 11.618 -2.255 5.677 1.00 0.00 N ATOM 768 CA PHE A 50 11.499 -1.380 4.517 1.00 0.00 C ATOM 769 C PHE A 50 10.039 -1.046 4.226 1.00 0.00 C ATOM 770 O PHE A 50 9.725 0.054 3.773 1.00 0.00 O ATOM 771 CB PHE A 50 12.135 -2.038 3.292 1.00 0.00 C ATOM 772 CG PHE A 50 13.633 -1.928 3.257 1.00 0.00 C ATOM 773 CD1 PHE A 50 14.243 -0.714 2.990 1.00 0.00 C ATOM 774 CD2 PHE A 50 14.429 -3.039 3.489 1.00 0.00 C ATOM 775 CE1 PHE A 50 15.621 -0.608 2.953 1.00 0.00 C ATOM 776 CE2 PHE A 50 15.807 -2.938 3.454 1.00 0.00 C ATOM 777 CZ PHE A 50 16.404 -1.722 3.186 1.00 0.00 C ATOM 0 H PHE A 50 11.921 -3.204 5.459 1.00 0.00 H new ATOM 0 HA PHE A 50 12.024 -0.452 4.741 1.00 0.00 H new ATOM 0 HB2 PHE A 50 11.856 -3.092 3.271 1.00 0.00 H new ATOM 0 HB3 PHE A 50 11.725 -1.581 2.391 1.00 0.00 H new ATOM 0 HD1 PHE A 50 13.635 0.160 2.809 1.00 0.00 H new ATOM 0 HD2 PHE A 50 13.968 -3.993 3.699 1.00 0.00 H new ATOM 0 HE1 PHE A 50 16.085 0.344 2.742 1.00 0.00 H new ATOM 0 HE2 PHE A 50 16.417 -3.810 3.636 1.00 0.00 H new ATOM 0 HZ PHE A 50 17.481 -1.642 3.159 1.00 0.00 H new ATOM 787 N ILE A 51 9.152 -2.001 4.486 1.00 0.00 N ATOM 788 CA ILE A 51 7.727 -1.806 4.244 1.00 0.00 C ATOM 789 C ILE A 51 7.134 -0.793 5.219 1.00 0.00 C ATOM 790 O ILE A 51 6.494 0.175 4.808 1.00 0.00 O ATOM 791 CB ILE A 51 6.949 -3.133 4.361 1.00 0.00 C ATOM 792 CG1 ILE A 51 7.577 -4.200 3.459 1.00 0.00 C ATOM 793 CG2 ILE A 51 5.484 -2.921 4.001 1.00 0.00 C ATOM 794 CD1 ILE A 51 6.941 -5.566 3.598 1.00 0.00 C ATOM 0 H ILE A 51 9.395 -2.917 4.864 1.00 0.00 H new ATOM 0 HA ILE A 51 7.630 -1.425 3.227 1.00 0.00 H new ATOM 0 HB ILE A 51 7.003 -3.480 5.393 1.00 0.00 H new ATOM 0 HG12 ILE A 51 7.499 -3.877 2.421 1.00 0.00 H new ATOM 0 HG13 ILE A 51 8.639 -4.279 3.690 1.00 0.00 H new ATOM 0 HG21 ILE A 51 4.948 -3.866 4.088 1.00 0.00 H new ATOM 0 HG22 ILE A 51 5.045 -2.190 4.680 1.00 0.00 H new ATOM 0 HG23 ILE A 51 5.410 -2.555 2.977 1.00 0.00 H new ATOM 0 HD11 ILE A 51 7.438 -6.269 2.929 1.00 0.00 H new ATOM 0 HD12 ILE A 51 7.042 -5.911 4.627 1.00 0.00 H new ATOM 0 HD13 ILE A 51 5.884 -5.503 3.338 1.00 0.00 H new ATOM 806 N GLU A 52 7.352 -1.022 6.510 1.00 0.00 N ATOM 807 CA GLU A 52 6.836 -0.134 7.545 1.00 0.00 C ATOM 808 C GLU A 52 7.425 1.268 7.411 1.00 0.00 C ATOM 809 O GLU A 52 6.712 2.263 7.538 1.00 0.00 O ATOM 810 CB GLU A 52 7.141 -0.699 8.933 1.00 0.00 C ATOM 811 CG GLU A 52 6.482 -2.043 9.201 1.00 0.00 C ATOM 812 CD GLU A 52 6.805 -2.586 10.578 1.00 0.00 C ATOM 813 OE1 GLU A 52 7.844 -3.263 10.721 1.00 0.00 O ATOM 814 OE2 GLU A 52 6.018 -2.334 11.515 1.00 0.00 O ATOM 0 H GLU A 52 7.884 -1.817 6.865 1.00 0.00 H new ATOM 0 HA GLU A 52 5.756 -0.065 7.418 1.00 0.00 H new ATOM 0 HB2 GLU A 52 8.220 -0.804 9.044 1.00 0.00 H new ATOM 0 HB3 GLU A 52 6.811 0.015 9.687 1.00 0.00 H new ATOM 0 HG2 GLU A 52 5.402 -1.940 9.099 1.00 0.00 H new ATOM 0 HG3 GLU A 52 6.807 -2.760 8.447 1.00 0.00 H new ATOM 821 N LYS A 53 8.728 1.339 7.155 1.00 0.00 N ATOM 822 CA LYS A 53 9.408 2.621 7.004 1.00 0.00 C ATOM 823 C LYS A 53 8.846 3.393 5.813 1.00 0.00 C ATOM 824 O LYS A 53 8.472 4.560 5.936 1.00 0.00 O ATOM 825 CB LYS A 53 10.912 2.403 6.823 1.00 0.00 C ATOM 826 CG LYS A 53 11.708 3.694 6.707 1.00 0.00 C ATOM 827 CD LYS A 53 13.193 3.420 6.531 1.00 0.00 C ATOM 828 CE LYS A 53 13.990 4.710 6.419 1.00 0.00 C ATOM 829 NZ LYS A 53 13.569 5.525 5.245 1.00 0.00 N ATOM 0 H LYS A 53 9.333 0.525 7.048 1.00 0.00 H new ATOM 0 HA LYS A 53 9.239 3.207 7.908 1.00 0.00 H new ATOM 0 HB2 LYS A 53 11.291 1.828 7.668 1.00 0.00 H new ATOM 0 HB3 LYS A 53 11.078 1.803 5.928 1.00 0.00 H new ATOM 0 HG2 LYS A 53 11.341 4.274 5.860 1.00 0.00 H new ATOM 0 HG3 LYS A 53 11.552 4.300 7.600 1.00 0.00 H new ATOM 0 HD2 LYS A 53 13.559 2.838 7.377 1.00 0.00 H new ATOM 0 HD3 LYS A 53 13.349 2.816 5.637 1.00 0.00 H new ATOM 0 HE2 LYS A 53 13.864 5.295 7.330 1.00 0.00 H new ATOM 0 HE3 LYS A 53 15.051 4.475 6.336 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 14.203 6.344 5.146 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 13.617 4.944 4.384 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 12.593 5.857 5.385 1.00 0.00 H new ATOM 843 N TYR A 54 8.789 2.728 4.663 1.00 0.00 N ATOM 844 CA TYR A 54 8.274 3.338 3.442 1.00 0.00 C ATOM 845 C TYR A 54 6.877 3.913 3.663 1.00 0.00 C ATOM 846 O TYR A 54 6.662 5.118 3.523 1.00 0.00 O ATOM 847 CB TYR A 54 8.245 2.300 2.317 1.00 0.00 C ATOM 848 CG TYR A 54 7.714 2.833 1.004 1.00 0.00 C ATOM 849 CD1 TYR A 54 8.509 3.618 0.178 1.00 0.00 C ATOM 850 CD2 TYR A 54 6.420 2.545 0.589 1.00 0.00 C ATOM 851 CE1 TYR A 54 8.028 4.101 -1.025 1.00 0.00 C ATOM 852 CE2 TYR A 54 5.932 3.025 -0.611 1.00 0.00 C ATOM 853 CZ TYR A 54 6.740 3.802 -1.414 1.00 0.00 C ATOM 854 OH TYR A 54 6.257 4.280 -2.611 1.00 0.00 O ATOM 0 H TYR A 54 9.095 1.761 4.551 1.00 0.00 H new ATOM 0 HA TYR A 54 8.936 4.157 3.161 1.00 0.00 H new ATOM 0 HB2 TYR A 54 9.254 1.919 2.162 1.00 0.00 H new ATOM 0 HB3 TYR A 54 7.630 1.456 2.630 1.00 0.00 H new ATOM 0 HD1 TYR A 54 9.518 3.855 0.480 1.00 0.00 H new ATOM 0 HD2 TYR A 54 5.785 1.936 1.215 1.00 0.00 H new ATOM 0 HE1 TYR A 54 8.658 4.709 -1.657 1.00 0.00 H new ATOM 0 HE2 TYR A 54 4.923 2.793 -0.919 1.00 0.00 H new ATOM 0 HH TYR A 54 5.333 3.978 -2.735 1.00 0.00 H new ATOM 864 N LYS A 55 5.933 3.043 4.015 1.00 0.00 N ATOM 865 CA LYS A 55 4.555 3.460 4.258 1.00 0.00 C ATOM 866 C LYS A 55 4.502 4.624 5.241 1.00 0.00 C ATOM 867 O LYS A 55 3.769 5.591 5.035 1.00 0.00 O ATOM 868 CB LYS A 55 3.733 2.288 4.795 1.00 0.00 C ATOM 869 CG LYS A 55 3.635 1.118 3.829 1.00 0.00 C ATOM 870 CD LYS A 55 2.930 -0.073 4.461 1.00 0.00 C ATOM 871 CE LYS A 55 1.462 0.220 4.728 1.00 0.00 C ATOM 872 NZ LYS A 55 0.767 -0.946 5.341 1.00 0.00 N ATOM 0 H LYS A 55 6.098 2.044 4.138 1.00 0.00 H new ATOM 0 HA LYS A 55 4.131 3.790 3.310 1.00 0.00 H new ATOM 0 HB2 LYS A 55 4.177 1.941 5.728 1.00 0.00 H new ATOM 0 HB3 LYS A 55 2.728 2.638 5.031 1.00 0.00 H new ATOM 0 HG2 LYS A 55 3.095 1.428 2.934 1.00 0.00 H new ATOM 0 HG3 LYS A 55 4.635 0.823 3.511 1.00 0.00 H new ATOM 0 HD2 LYS A 55 3.015 -0.938 3.803 1.00 0.00 H new ATOM 0 HD3 LYS A 55 3.425 -0.335 5.396 1.00 0.00 H new ATOM 0 HE2 LYS A 55 1.378 1.082 5.390 1.00 0.00 H new ATOM 0 HE3 LYS A 55 0.969 0.487 3.793 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -0.231 -0.707 5.508 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 0.825 -1.762 4.699 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 1.221 -1.185 6.245 1.00 0.00 H new ATOM 886 N GLU A 56 5.286 4.523 6.310 1.00 0.00 N ATOM 887 CA GLU A 56 5.331 5.566 7.326 1.00 0.00 C ATOM 888 C GLU A 56 5.751 6.897 6.714 1.00 0.00 C ATOM 889 O GLU A 56 5.293 7.959 7.137 1.00 0.00 O ATOM 890 CB GLU A 56 6.295 5.175 8.447 1.00 0.00 C ATOM 891 CG GLU A 56 6.334 6.169 9.596 1.00 0.00 C ATOM 892 CD GLU A 56 7.267 5.734 10.711 1.00 0.00 C ATOM 893 OE1 GLU A 56 6.802 5.030 11.632 1.00 0.00 O ATOM 894 OE2 GLU A 56 8.461 6.096 10.662 1.00 0.00 O ATOM 0 H GLU A 56 5.899 3.729 6.494 1.00 0.00 H new ATOM 0 HA GLU A 56 4.331 5.678 7.744 1.00 0.00 H new ATOM 0 HB2 GLU A 56 6.010 4.197 8.834 1.00 0.00 H new ATOM 0 HB3 GLU A 56 7.298 5.073 8.032 1.00 0.00 H new ATOM 0 HG2 GLU A 56 6.652 7.142 9.220 1.00 0.00 H new ATOM 0 HG3 GLU A 56 5.328 6.295 9.997 1.00 0.00 H new ATOM 901 N CYS A 57 6.625 6.832 5.714 1.00 0.00 N ATOM 902 CA CYS A 57 7.102 8.034 5.039 1.00 0.00 C ATOM 903 C CYS A 57 6.125 8.476 3.953 1.00 0.00 C ATOM 904 O CYS A 57 6.171 9.616 3.493 1.00 0.00 O ATOM 905 CB CYS A 57 8.483 7.790 4.428 1.00 0.00 C ATOM 906 SG CYS A 57 9.757 7.353 5.634 1.00 0.00 S ATOM 0 H CYS A 57 7.016 5.962 5.354 1.00 0.00 H new ATOM 0 HA CYS A 57 7.176 8.829 5.781 1.00 0.00 H new ATOM 0 HB2 CYS A 57 8.406 6.991 3.691 1.00 0.00 H new ATOM 0 HB3 CYS A 57 8.796 8.687 3.894 1.00 0.00 H new ATOM 0 HG CYS A 57 9.560 6.138 6.053 1.00 0.00 H new ATOM 912 N MET A 58 5.244 7.565 3.544 1.00 0.00 N ATOM 913 CA MET A 58 4.259 7.868 2.510 1.00 0.00 C ATOM 914 C MET A 58 3.025 8.539 3.105 1.00 0.00 C ATOM 915 O MET A 58 2.805 9.736 2.914 1.00 0.00 O ATOM 916 CB MET A 58 3.849 6.594 1.768 1.00 0.00 C ATOM 917 CG MET A 58 4.983 5.938 0.993 1.00 0.00 C ATOM 918 SD MET A 58 5.663 6.999 -0.298 1.00 0.00 S ATOM 919 CE MET A 58 7.011 7.791 0.579 1.00 0.00 C ATOM 0 H MET A 58 5.193 6.615 3.912 1.00 0.00 H new ATOM 0 HA MET A 58 4.721 8.558 1.805 1.00 0.00 H new ATOM 0 HB2 MET A 58 3.453 5.878 2.488 1.00 0.00 H new ATOM 0 HB3 MET A 58 3.040 6.832 1.077 1.00 0.00 H new ATOM 0 HG2 MET A 58 5.778 5.664 1.686 1.00 0.00 H new ATOM 0 HG3 MET A 58 4.621 5.014 0.542 1.00 0.00 H new ATOM 0 HE1 MET A 58 6.946 8.871 0.448 1.00 0.00 H new ATOM 0 HE2 MET A 58 6.946 7.550 1.640 1.00 0.00 H new ATOM 0 HE3 MET A 58 7.962 7.434 0.183 1.00 0.00 H new ATOM 929 N LYS A 59 2.221 7.764 3.830 1.00 0.00 N ATOM 930 CA LYS A 59 1.009 8.294 4.447 1.00 0.00 C ATOM 931 C LYS A 59 1.339 9.215 5.616 1.00 0.00 C ATOM 932 O LYS A 59 0.453 9.850 6.187 1.00 0.00 O ATOM 933 CB LYS A 59 0.073 7.166 4.902 1.00 0.00 C ATOM 934 CG LYS A 59 0.760 6.000 5.603 1.00 0.00 C ATOM 935 CD LYS A 59 1.378 6.413 6.929 1.00 0.00 C ATOM 936 CE LYS A 59 1.819 5.203 7.736 1.00 0.00 C ATOM 937 NZ LYS A 59 2.373 5.592 9.062 1.00 0.00 N ATOM 0 H LYS A 59 2.386 6.773 4.004 1.00 0.00 H new ATOM 0 HA LYS A 59 0.491 8.880 3.687 1.00 0.00 H new ATOM 0 HB2 LYS A 59 -0.675 7.585 5.575 1.00 0.00 H new ATOM 0 HB3 LYS A 59 -0.460 6.784 4.031 1.00 0.00 H new ATOM 0 HG2 LYS A 59 0.036 5.203 5.774 1.00 0.00 H new ATOM 0 HG3 LYS A 59 1.535 5.593 4.954 1.00 0.00 H new ATOM 0 HD2 LYS A 59 2.234 7.062 6.747 1.00 0.00 H new ATOM 0 HD3 LYS A 59 0.656 6.992 7.504 1.00 0.00 H new ATOM 0 HE2 LYS A 59 0.971 4.533 7.879 1.00 0.00 H new ATOM 0 HE3 LYS A 59 2.572 4.648 7.176 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 3.076 4.888 9.364 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 2.826 6.525 8.989 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 1.604 5.635 9.761 1.00 0.00 H new ATOM 951 N GLY A 60 2.620 9.283 5.970 1.00 0.00 N ATOM 952 CA GLY A 60 3.040 10.134 7.066 1.00 0.00 C ATOM 953 C GLY A 60 2.817 11.602 6.767 1.00 0.00 C ATOM 954 O GLY A 60 2.766 12.430 7.677 1.00 0.00 O ATOM 0 H GLY A 60 3.372 8.764 5.517 1.00 0.00 H new ATOM 0 HA2 GLY A 60 2.491 9.861 7.967 1.00 0.00 H new ATOM 0 HA3 GLY A 60 4.097 9.963 7.272 1.00 0.00 H new ATOM 958 N TYR A 61 2.680 11.923 5.485 1.00 0.00 N ATOM 959 CA TYR A 61 2.455 13.299 5.057 1.00 0.00 C ATOM 960 C TYR A 61 1.239 13.381 4.138 1.00 0.00 C ATOM 961 O TYR A 61 0.337 14.189 4.357 1.00 0.00 O ATOM 962 CB TYR A 61 3.694 13.844 4.343 1.00 0.00 C ATOM 963 CG TYR A 61 3.620 15.323 4.042 1.00 0.00 C ATOM 964 CD1 TYR A 61 4.024 16.264 4.981 1.00 0.00 C ATOM 965 CD2 TYR A 61 3.146 15.780 2.818 1.00 0.00 C ATOM 966 CE1 TYR A 61 3.959 17.617 4.709 1.00 0.00 C ATOM 967 CE2 TYR A 61 3.078 17.131 2.539 1.00 0.00 C ATOM 968 CZ TYR A 61 3.485 18.044 3.487 1.00 0.00 C ATOM 969 OH TYR A 61 3.417 19.390 3.212 1.00 0.00 O ATOM 0 H TYR A 61 2.721 11.247 4.722 1.00 0.00 H new ATOM 0 HA TYR A 61 2.264 13.908 5.941 1.00 0.00 H new ATOM 0 HB2 TYR A 61 4.572 13.651 4.959 1.00 0.00 H new ATOM 0 HB3 TYR A 61 3.834 13.299 3.410 1.00 0.00 H new ATOM 0 HD1 TYR A 61 4.395 15.932 5.939 1.00 0.00 H new ATOM 0 HD2 TYR A 61 2.826 15.067 2.073 1.00 0.00 H new ATOM 0 HE1 TYR A 61 4.278 18.336 5.449 1.00 0.00 H new ATOM 0 HE2 TYR A 61 2.708 17.470 1.583 1.00 0.00 H new ATOM 0 HH TYR A 61 3.062 19.522 2.308 1.00 0.00 H new ATOM 979 N GLY A 62 1.223 12.536 3.109 1.00 0.00 N ATOM 980 CA GLY A 62 0.112 12.523 2.174 1.00 0.00 C ATOM 981 C GLY A 62 0.480 13.087 0.815 1.00 0.00 C ATOM 982 O GLY A 62 0.627 14.300 0.658 1.00 0.00 O ATOM 0 H GLY A 62 1.960 11.861 2.907 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -0.243 11.500 2.053 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -0.714 13.100 2.590 1.00 0.00 H new ATOM 986 N PHE A 63 0.629 12.203 -0.169 1.00 0.00 N ATOM 987 CA PHE A 63 0.981 12.614 -1.526 1.00 0.00 C ATOM 988 C PHE A 63 0.858 11.447 -2.503 1.00 0.00 C ATOM 989 O PHE A 63 0.830 11.644 -3.718 1.00 0.00 O ATOM 990 CB PHE A 63 2.402 13.182 -1.565 1.00 0.00 C ATOM 991 CG PHE A 63 3.399 12.373 -0.784 1.00 0.00 C ATOM 992 CD1 PHE A 63 3.845 11.149 -1.257 1.00 0.00 C ATOM 993 CD2 PHE A 63 3.889 12.839 0.427 1.00 0.00 C ATOM 994 CE1 PHE A 63 4.762 10.406 -0.539 1.00 0.00 C ATOM 995 CE2 PHE A 63 4.807 12.100 1.148 1.00 0.00 C ATOM 996 CZ PHE A 63 5.243 10.882 0.665 1.00 0.00 C ATOM 0 H PHE A 63 0.511 11.197 -0.052 1.00 0.00 H new ATOM 0 HA PHE A 63 0.281 13.392 -1.830 1.00 0.00 H new ATOM 0 HB2 PHE A 63 2.731 13.243 -2.602 1.00 0.00 H new ATOM 0 HB3 PHE A 63 2.388 14.200 -1.174 1.00 0.00 H new ATOM 0 HD1 PHE A 63 3.471 10.772 -2.198 1.00 0.00 H new ATOM 0 HD2 PHE A 63 3.549 13.790 0.810 1.00 0.00 H new ATOM 0 HE1 PHE A 63 5.102 9.454 -0.919 1.00 0.00 H new ATOM 0 HE2 PHE A 63 5.183 12.475 2.088 1.00 0.00 H new ATOM 0 HZ PHE A 63 5.959 10.302 1.228 1.00 0.00 H new ATOM 1006 N GLU A 64 0.786 10.231 -1.967 1.00 0.00 N ATOM 1007 CA GLU A 64 0.665 9.035 -2.796 1.00 0.00 C ATOM 1008 C GLU A 64 -0.050 7.921 -2.032 1.00 0.00 C ATOM 1009 O GLU A 64 -0.639 8.166 -0.979 1.00 0.00 O ATOM 1010 CB GLU A 64 2.051 8.567 -3.256 1.00 0.00 C ATOM 1011 CG GLU A 64 2.044 7.885 -4.614 1.00 0.00 C ATOM 1012 CD GLU A 64 1.592 8.811 -5.726 1.00 0.00 C ATOM 1013 OE1 GLU A 64 0.367 8.917 -5.950 1.00 0.00 O ATOM 1014 OE2 GLU A 64 2.462 9.432 -6.372 1.00 0.00 O ATOM 0 H GLU A 64 0.809 10.048 -0.964 1.00 0.00 H new ATOM 0 HA GLU A 64 0.070 9.281 -3.676 1.00 0.00 H new ATOM 0 HB2 GLU A 64 2.721 9.426 -3.294 1.00 0.00 H new ATOM 0 HB3 GLU A 64 2.457 7.878 -2.515 1.00 0.00 H new ATOM 0 HG2 GLU A 64 3.045 7.516 -4.837 1.00 0.00 H new ATOM 0 HG3 GLU A 64 1.385 7.017 -4.578 1.00 0.00 H new ATOM 1021 N VAL A 65 0.002 6.701 -2.570 1.00 0.00 N ATOM 1022 CA VAL A 65 -0.644 5.544 -1.947 1.00 0.00 C ATOM 1023 C VAL A 65 -2.169 5.676 -1.984 1.00 0.00 C ATOM 1024 O VAL A 65 -2.715 6.721 -1.628 1.00 0.00 O ATOM 1025 CB VAL A 65 -0.184 5.356 -0.485 1.00 0.00 C ATOM 1026 CG1 VAL A 65 -0.876 4.158 0.149 1.00 0.00 C ATOM 1027 CG2 VAL A 65 1.328 5.202 -0.413 1.00 0.00 C ATOM 0 H VAL A 65 0.488 6.488 -3.441 1.00 0.00 H new ATOM 0 HA VAL A 65 -0.346 4.668 -2.524 1.00 0.00 H new ATOM 0 HB VAL A 65 -0.464 6.247 0.076 1.00 0.00 H new ATOM 0 HG11 VAL A 65 -0.537 4.045 1.179 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -1.955 4.313 0.137 1.00 0.00 H new ATOM 0 HG13 VAL A 65 -0.633 3.257 -0.414 1.00 0.00 H new ATOM 0 HG21 VAL A 65 1.631 5.071 0.626 1.00 0.00 H new ATOM 0 HG22 VAL A 65 1.633 4.331 -0.993 1.00 0.00 H new ATOM 0 HG23 VAL A 65 1.804 6.094 -0.820 1.00 0.00 H new