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 Single : A 21 LYS NZ :NH3+ -166:sc= -0.049 (180deg=-0.288) USER MOD Single : A 23 CYS SG : rot 120:sc= -1.61! USER MOD Single : A 24 CYS SG : rot -2:sc= 0.0412 USER MOD Single : A 26 CYS SG : rot -116:sc= -0.399 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ -168:sc= 0.0991 (180deg=-0.0528) USER MOD Single : A 35 THR OG1 : rot 68:sc= 1.22 USER MOD Single : A 36 CYS SG : rot -20:sc= 0 USER MOD Single : A 40 ASN : amide:sc= -1.43 X(o=-1.4,f=-1.1) USER MOD Single : A 42 GLN : amide:sc= 0 K(o=0,f=-0.52) USER MOD Single : A 44 SER OG : rot 80:sc= 1.14 USER MOD Single : A 46 LYS NZ :NH3+ -147:sc= 0.0331 (180deg=0) USER MOD Single : A 47 CYS SG : rot -29:sc= 0.581 USER MOD Single : A 48 LYS NZ :NH3+ -174:sc= -2.25! (180deg=-2.28!) USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 TYR OH : rot -138:sc= 0.62 USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 CYS SG : rot -29:sc= 0.33 USER MOD Single : A 58 MET CE :methyl -158:sc= -0.266 (180deg=-1.37) 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 -0.947 4.220 -4.216 1.00 0.00 N ATOM 301 CA PRO A 20 -1.753 4.892 -5.232 1.00 0.00 C ATOM 302 C PRO A 20 -0.917 5.315 -6.433 1.00 0.00 C ATOM 303 O PRO A 20 -1.035 6.441 -6.917 1.00 0.00 O ATOM 304 CB PRO A 20 -2.261 6.115 -4.479 1.00 0.00 C ATOM 305 CG PRO A 20 -1.141 6.472 -3.559 1.00 0.00 C ATOM 306 CD PRO A 20 -0.438 5.180 -3.214 1.00 0.00 C ATOM 0 HA PRO A 20 -2.538 4.257 -5.643 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -2.493 6.934 -5.160 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -3.174 5.892 -3.927 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -0.455 7.171 -4.037 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -1.518 6.960 -2.660 1.00 0.00 H new ATOM 0 HD2 PRO A 20 0.645 5.286 -3.276 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -0.669 4.858 -2.199 1.00 0.00 H new ATOM 314 N LYS A 21 -0.076 4.401 -6.913 1.00 0.00 N ATOM 315 CA LYS A 21 0.796 4.680 -8.048 1.00 0.00 C ATOM 316 C LYS A 21 1.763 5.808 -7.699 1.00 0.00 C ATOM 317 O LYS A 21 1.451 6.982 -7.901 1.00 0.00 O ATOM 318 CB LYS A 21 -0.025 5.053 -9.287 1.00 0.00 C ATOM 319 CG LYS A 21 0.821 5.274 -10.531 1.00 0.00 C ATOM 320 CD LYS A 21 -0.025 5.705 -11.721 1.00 0.00 C ATOM 321 CE LYS A 21 -1.018 4.627 -12.128 1.00 0.00 C ATOM 322 NZ LYS A 21 -0.337 3.352 -12.490 1.00 0.00 N ATOM 0 H LYS A 21 0.019 3.460 -6.532 1.00 0.00 H new ATOM 0 HA LYS A 21 1.366 3.779 -8.274 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -0.749 4.262 -9.485 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -0.593 5.960 -9.078 1.00 0.00 H new ATOM 0 HG2 LYS A 21 1.575 6.034 -10.327 1.00 0.00 H new ATOM 0 HG3 LYS A 21 1.353 4.355 -10.777 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -0.563 6.620 -11.472 1.00 0.00 H new ATOM 0 HD3 LYS A 21 0.625 5.937 -12.564 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -1.714 4.447 -11.309 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -1.607 4.977 -12.976 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -1.008 2.727 -12.981 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 0.469 3.554 -13.115 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 0.004 2.883 -11.626 1.00 0.00 H new ATOM 336 N PRO A 22 2.949 5.465 -7.153 1.00 0.00 N ATOM 337 CA PRO A 22 3.959 6.452 -6.766 1.00 0.00 C ATOM 338 C PRO A 22 4.099 7.582 -7.782 1.00 0.00 C ATOM 339 O PRO A 22 4.613 7.380 -8.883 1.00 0.00 O ATOM 340 CB PRO A 22 5.236 5.622 -6.702 1.00 0.00 C ATOM 341 CG PRO A 22 4.777 4.267 -6.283 1.00 0.00 C ATOM 342 CD PRO A 22 3.401 4.084 -6.875 1.00 0.00 C ATOM 0 HA PRO A 22 3.707 6.955 -5.832 1.00 0.00 H new ATOM 0 HB2 PRO A 22 5.738 5.590 -7.669 1.00 0.00 H new ATOM 0 HB3 PRO A 22 5.946 6.039 -5.988 1.00 0.00 H new ATOM 0 HG2 PRO A 22 5.460 3.497 -6.642 1.00 0.00 H new ATOM 0 HG3 PRO A 22 4.747 4.185 -5.196 1.00 0.00 H new ATOM 0 HD2 PRO A 22 3.433 3.483 -7.784 1.00 0.00 H new ATOM 0 HD3 PRO A 22 2.731 3.576 -6.181 1.00 0.00 H new ATOM 350 N CYS A 23 3.634 8.769 -7.404 1.00 0.00 N ATOM 351 CA CYS A 23 3.697 9.934 -8.282 1.00 0.00 C ATOM 352 C CYS A 23 5.139 10.294 -8.643 1.00 0.00 C ATOM 353 O CYS A 23 5.660 9.841 -9.662 1.00 0.00 O ATOM 354 CB CYS A 23 2.998 11.126 -7.627 1.00 0.00 C ATOM 355 SG CYS A 23 3.366 11.326 -5.868 1.00 0.00 S ATOM 0 H CYS A 23 3.209 8.950 -6.495 1.00 0.00 H new ATOM 0 HA CYS A 23 3.181 9.681 -9.208 1.00 0.00 H new ATOM 0 HB2 CYS A 23 3.287 12.036 -8.153 1.00 0.00 H new ATOM 0 HB3 CYS A 23 1.921 11.014 -7.751 1.00 0.00 H new ATOM 0 HG CYS A 23 3.920 12.485 -5.670 1.00 0.00 H new ATOM 361 N CYS A 24 5.782 11.108 -7.806 1.00 0.00 N ATOM 362 CA CYS A 24 7.158 11.524 -8.055 1.00 0.00 C ATOM 363 C CYS A 24 7.934 11.677 -6.750 1.00 0.00 C ATOM 364 O CYS A 24 9.117 11.344 -6.681 1.00 0.00 O ATOM 365 CB CYS A 24 7.184 12.843 -8.831 1.00 0.00 C ATOM 366 SG CYS A 24 6.410 12.756 -10.463 1.00 0.00 S ATOM 0 H CYS A 24 5.372 11.490 -6.954 1.00 0.00 H new ATOM 0 HA CYS A 24 7.637 10.747 -8.651 1.00 0.00 H new ATOM 0 HB2 CYS A 24 6.679 13.609 -8.242 1.00 0.00 H new ATOM 0 HB3 CYS A 24 8.219 13.162 -8.949 1.00 0.00 H new ATOM 0 HG CYS A 24 5.998 11.543 -10.684 1.00 0.00 H new ATOM 372 N VAL A 25 7.262 12.185 -5.720 1.00 0.00 N ATOM 373 CA VAL A 25 7.888 12.380 -4.415 1.00 0.00 C ATOM 374 C VAL A 25 8.512 11.086 -3.906 1.00 0.00 C ATOM 375 O VAL A 25 9.514 11.105 -3.190 1.00 0.00 O ATOM 376 CB VAL A 25 6.873 12.891 -3.374 1.00 0.00 C ATOM 377 CG1 VAL A 25 6.392 14.287 -3.737 1.00 0.00 C ATOM 378 CG2 VAL A 25 5.700 11.930 -3.257 1.00 0.00 C ATOM 0 H VAL A 25 6.283 12.469 -5.764 1.00 0.00 H new ATOM 0 HA VAL A 25 8.668 13.129 -4.548 1.00 0.00 H new ATOM 0 HB VAL A 25 7.369 12.943 -2.405 1.00 0.00 H new ATOM 0 HG11 VAL A 25 5.676 14.631 -2.990 1.00 0.00 H new ATOM 0 HG12 VAL A 25 7.242 14.969 -3.766 1.00 0.00 H new ATOM 0 HG13 VAL A 25 5.913 14.264 -4.716 1.00 0.00 H new ATOM 0 HG21 VAL A 25 4.993 12.307 -2.518 1.00 0.00 H new ATOM 0 HG22 VAL A 25 5.203 11.844 -4.223 1.00 0.00 H new ATOM 0 HG23 VAL A 25 6.062 10.950 -2.946 1.00 0.00 H new ATOM 388 N CYS A 26 7.911 9.964 -4.282 1.00 0.00 N ATOM 389 CA CYS A 26 8.399 8.653 -3.871 1.00 0.00 C ATOM 390 C CYS A 26 8.933 7.877 -5.071 1.00 0.00 C ATOM 391 O CYS A 26 8.198 7.599 -6.019 1.00 0.00 O ATOM 392 CB CYS A 26 7.278 7.867 -3.192 1.00 0.00 C ATOM 393 SG CYS A 26 5.719 7.870 -4.108 1.00 0.00 S ATOM 0 H CYS A 26 7.081 9.936 -4.874 1.00 0.00 H new ATOM 0 HA CYS A 26 9.215 8.794 -3.162 1.00 0.00 H new ATOM 0 HB2 CYS A 26 7.604 6.836 -3.053 1.00 0.00 H new ATOM 0 HB3 CYS A 26 7.105 8.284 -2.200 1.00 0.00 H new ATOM 0 HG CYS A 26 4.807 8.480 -3.411 1.00 0.00 H new ATOM 399 N LYS A 27 10.215 7.529 -5.025 1.00 0.00 N ATOM 400 CA LYS A 27 10.844 6.789 -6.115 1.00 0.00 C ATOM 401 C LYS A 27 12.143 6.108 -5.666 1.00 0.00 C ATOM 402 O LYS A 27 12.302 4.903 -5.861 1.00 0.00 O ATOM 403 CB LYS A 27 11.108 7.716 -7.307 1.00 0.00 C ATOM 404 CG LYS A 27 11.743 7.017 -8.497 1.00 0.00 C ATOM 405 CD LYS A 27 11.914 7.967 -9.672 1.00 0.00 C ATOM 406 CE LYS A 27 12.576 7.278 -10.853 1.00 0.00 C ATOM 407 NZ LYS A 27 12.722 8.191 -12.020 1.00 0.00 N ATOM 0 H LYS A 27 10.838 7.747 -4.247 1.00 0.00 H new ATOM 0 HA LYS A 27 10.153 6.004 -6.423 1.00 0.00 H new ATOM 0 HB2 LYS A 27 10.166 8.166 -7.621 1.00 0.00 H new ATOM 0 HB3 LYS A 27 11.758 8.530 -6.986 1.00 0.00 H new ATOM 0 HG2 LYS A 27 12.714 6.614 -8.209 1.00 0.00 H new ATOM 0 HG3 LYS A 27 11.124 6.172 -8.798 1.00 0.00 H new ATOM 0 HD2 LYS A 27 10.940 8.353 -9.974 1.00 0.00 H new ATOM 0 HD3 LYS A 27 12.515 8.823 -9.365 1.00 0.00 H new ATOM 0 HE2 LYS A 27 13.558 6.911 -10.555 1.00 0.00 H new ATOM 0 HE3 LYS A 27 11.985 6.409 -11.144 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 13.178 7.682 -12.804 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 11.783 8.522 -12.321 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 13.307 9.008 -11.751 1.00 0.00 H new ATOM 421 N PRO A 28 13.097 6.855 -5.061 1.00 0.00 N ATOM 422 CA PRO A 28 14.365 6.272 -4.605 1.00 0.00 C ATOM 423 C PRO A 28 14.154 5.141 -3.604 1.00 0.00 C ATOM 424 O PRO A 28 14.816 4.105 -3.676 1.00 0.00 O ATOM 425 CB PRO A 28 15.101 7.444 -3.942 1.00 0.00 C ATOM 426 CG PRO A 28 14.057 8.479 -3.697 1.00 0.00 C ATOM 427 CD PRO A 28 13.029 8.299 -4.775 1.00 0.00 C ATOM 0 HA PRO A 28 14.920 5.827 -5.431 1.00 0.00 H new ATOM 0 HB2 PRO A 28 15.574 7.134 -3.010 1.00 0.00 H new ATOM 0 HB3 PRO A 28 15.891 7.828 -4.588 1.00 0.00 H new ATOM 0 HG2 PRO A 28 13.611 8.357 -2.710 1.00 0.00 H new ATOM 0 HG3 PRO A 28 14.486 9.480 -3.731 1.00 0.00 H new ATOM 0 HD2 PRO A 28 12.036 8.597 -4.439 1.00 0.00 H new ATOM 0 HD3 PRO A 28 13.260 8.896 -5.657 1.00 0.00 H new ATOM 435 N GLU A 29 13.227 5.347 -2.673 1.00 0.00 N ATOM 436 CA GLU A 29 12.926 4.342 -1.659 1.00 0.00 C ATOM 437 C GLU A 29 12.495 3.032 -2.309 1.00 0.00 C ATOM 438 O GLU A 29 12.978 1.956 -1.945 1.00 0.00 O ATOM 439 CB GLU A 29 11.826 4.849 -0.723 1.00 0.00 C ATOM 440 CG GLU A 29 12.214 6.096 0.056 1.00 0.00 C ATOM 441 CD GLU A 29 13.403 5.868 0.968 1.00 0.00 C ATOM 442 OE1 GLU A 29 14.549 6.059 0.509 1.00 0.00 O ATOM 443 OE2 GLU A 29 13.189 5.499 2.142 1.00 0.00 O ATOM 0 H GLU A 29 12.672 6.200 -2.600 1.00 0.00 H new ATOM 0 HA GLU A 29 13.831 4.159 -1.079 1.00 0.00 H new ATOM 0 HB2 GLU A 29 10.932 5.061 -1.309 1.00 0.00 H new ATOM 0 HB3 GLU A 29 11.566 4.058 -0.020 1.00 0.00 H new ATOM 0 HG2 GLU A 29 12.446 6.899 -0.643 1.00 0.00 H new ATOM 0 HG3 GLU A 29 11.363 6.428 0.651 1.00 0.00 H new ATOM 450 N LYS A 30 11.585 3.131 -3.273 1.00 0.00 N ATOM 451 CA LYS A 30 11.088 1.958 -3.981 1.00 0.00 C ATOM 452 C LYS A 30 12.231 1.217 -4.664 1.00 0.00 C ATOM 453 O LYS A 30 12.319 -0.009 -4.596 1.00 0.00 O ATOM 454 CB LYS A 30 10.037 2.369 -5.012 1.00 0.00 C ATOM 455 CG LYS A 30 9.439 1.197 -5.774 1.00 0.00 C ATOM 456 CD LYS A 30 8.470 1.670 -6.845 1.00 0.00 C ATOM 457 CE LYS A 30 7.883 0.502 -7.620 1.00 0.00 C ATOM 458 NZ LYS A 30 8.939 -0.315 -8.280 1.00 0.00 N ATOM 0 H LYS A 30 11.177 4.013 -3.582 1.00 0.00 H new ATOM 0 HA LYS A 30 10.628 1.288 -3.255 1.00 0.00 H new ATOM 0 HB2 LYS A 30 9.236 2.909 -4.507 1.00 0.00 H new ATOM 0 HB3 LYS A 30 10.489 3.061 -5.723 1.00 0.00 H new ATOM 0 HG2 LYS A 30 10.237 0.615 -6.235 1.00 0.00 H new ATOM 0 HG3 LYS A 30 8.922 0.535 -5.079 1.00 0.00 H new ATOM 0 HD2 LYS A 30 7.666 2.242 -6.382 1.00 0.00 H new ATOM 0 HD3 LYS A 30 8.985 2.342 -7.532 1.00 0.00 H new ATOM 0 HE2 LYS A 30 7.306 -0.129 -6.944 1.00 0.00 H new ATOM 0 HE3 LYS A 30 7.191 0.878 -8.374 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 8.498 -0.971 -8.956 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 9.598 0.312 -8.785 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 9.459 -0.857 -7.561 1.00 0.00 H new ATOM 472 N GLU A 31 13.106 1.971 -5.326 1.00 0.00 N ATOM 473 CA GLU A 31 14.249 1.390 -6.021 1.00 0.00 C ATOM 474 C GLU A 31 15.092 0.553 -5.064 1.00 0.00 C ATOM 475 O GLU A 31 15.477 -0.574 -5.382 1.00 0.00 O ATOM 476 CB GLU A 31 15.108 2.492 -6.646 1.00 0.00 C ATOM 477 CG GLU A 31 14.399 3.270 -7.744 1.00 0.00 C ATOM 478 CD GLU A 31 14.076 2.411 -8.951 1.00 0.00 C ATOM 479 OE1 GLU A 31 14.928 2.319 -9.860 1.00 0.00 O ATOM 480 OE2 GLU A 31 12.971 1.831 -8.987 1.00 0.00 O ATOM 0 H GLU A 31 13.044 2.987 -5.395 1.00 0.00 H new ATOM 0 HA GLU A 31 13.873 0.742 -6.813 1.00 0.00 H new ATOM 0 HB2 GLU A 31 15.419 3.185 -5.865 1.00 0.00 H new ATOM 0 HB3 GLU A 31 16.014 2.046 -7.056 1.00 0.00 H new ATOM 0 HG2 GLU A 31 13.477 3.694 -7.347 1.00 0.00 H new ATOM 0 HG3 GLU A 31 15.026 4.106 -8.055 1.00 0.00 H new ATOM 487 N GLU A 32 15.370 1.111 -3.889 1.00 0.00 N ATOM 488 CA GLU A 32 16.163 0.418 -2.882 1.00 0.00 C ATOM 489 C GLU A 32 15.483 -0.878 -2.452 1.00 0.00 C ATOM 490 O GLU A 32 16.142 -1.899 -2.260 1.00 0.00 O ATOM 491 CB GLU A 32 16.386 1.320 -1.666 1.00 0.00 C ATOM 492 CG GLU A 32 17.191 2.571 -1.975 1.00 0.00 C ATOM 493 CD GLU A 32 17.414 3.437 -0.751 1.00 0.00 C ATOM 494 OE1 GLU A 32 18.419 3.218 -0.042 1.00 0.00 O ATOM 495 OE2 GLU A 32 16.585 4.337 -0.501 1.00 0.00 O ATOM 0 H GLU A 32 15.057 2.041 -3.612 1.00 0.00 H new ATOM 0 HA GLU A 32 17.129 0.172 -3.323 1.00 0.00 H new ATOM 0 HB2 GLU A 32 15.418 1.612 -1.259 1.00 0.00 H new ATOM 0 HB3 GLU A 32 16.899 0.750 -0.891 1.00 0.00 H new ATOM 0 HG2 GLU A 32 18.156 2.284 -2.393 1.00 0.00 H new ATOM 0 HG3 GLU A 32 16.673 3.153 -2.738 1.00 0.00 H new ATOM 502 N ARG A 33 14.161 -0.828 -2.300 1.00 0.00 N ATOM 503 CA ARG A 33 13.396 -2.003 -1.897 1.00 0.00 C ATOM 504 C ARG A 33 13.541 -3.124 -2.923 1.00 0.00 C ATOM 505 O ARG A 33 13.854 -4.263 -2.573 1.00 0.00 O ATOM 506 CB ARG A 33 11.919 -1.646 -1.722 1.00 0.00 C ATOM 507 CG ARG A 33 11.077 -2.791 -1.181 1.00 0.00 C ATOM 508 CD ARG A 33 9.655 -2.344 -0.883 1.00 0.00 C ATOM 509 NE ARG A 33 8.954 -1.905 -2.087 1.00 0.00 N ATOM 510 CZ ARG A 33 7.935 -1.050 -2.077 1.00 0.00 C ATOM 511 NH1 ARG A 33 7.502 -0.541 -0.931 1.00 0.00 N ATOM 512 NH2 ARG A 33 7.352 -0.701 -3.214 1.00 0.00 N ATOM 0 H ARG A 33 13.600 0.011 -2.450 1.00 0.00 H new ATOM 0 HA ARG A 33 13.792 -2.351 -0.943 1.00 0.00 H new ATOM 0 HB2 ARG A 33 11.837 -0.795 -1.046 1.00 0.00 H new ATOM 0 HB3 ARG A 33 11.514 -1.330 -2.683 1.00 0.00 H new ATOM 0 HG2 ARG A 33 11.059 -3.605 -1.906 1.00 0.00 H new ATOM 0 HG3 ARG A 33 11.534 -3.183 -0.272 1.00 0.00 H new ATOM 0 HD2 ARG A 33 9.106 -3.166 -0.423 1.00 0.00 H new ATOM 0 HD3 ARG A 33 9.676 -1.530 -0.159 1.00 0.00 H new ATOM 0 HE ARG A 33 9.263 -2.275 -2.986 1.00 0.00 H new ATOM 0 HH11 ARG A 33 7.951 -0.805 -0.054 1.00 0.00 H new ATOM 0 HH12 ARG A 33 6.720 0.114 -0.927 1.00 0.00 H new ATOM 0 HH21 ARG A 33 7.684 -1.088 -4.097 1.00 0.00 H new ATOM 0 HH22 ARG A 33 6.571 -0.045 -3.206 1.00 0.00 H new ATOM 526 N ASP A 34 13.313 -2.792 -4.191 1.00 0.00 N ATOM 527 CA ASP A 34 13.425 -3.767 -5.268 1.00 0.00 C ATOM 528 C ASP A 34 14.834 -4.347 -5.327 1.00 0.00 C ATOM 529 O ASP A 34 15.019 -5.517 -5.663 1.00 0.00 O ATOM 530 CB ASP A 34 13.061 -3.126 -6.610 1.00 0.00 C ATOM 531 CG ASP A 34 11.606 -2.706 -6.674 1.00 0.00 C ATOM 532 OD1 ASP A 34 10.737 -3.592 -6.811 1.00 0.00 O ATOM 533 OD2 ASP A 34 11.334 -1.490 -6.587 1.00 0.00 O ATOM 0 H ASP A 34 13.050 -1.855 -4.496 1.00 0.00 H new ATOM 0 HA ASP A 34 12.726 -4.579 -5.066 1.00 0.00 H new ATOM 0 HB2 ASP A 34 13.695 -2.256 -6.778 1.00 0.00 H new ATOM 0 HB3 ASP A 34 13.268 -3.831 -7.415 1.00 0.00 H new ATOM 538 N THR A 35 15.824 -3.521 -5.002 1.00 0.00 N ATOM 539 CA THR A 35 17.215 -3.958 -5.008 1.00 0.00 C ATOM 540 C THR A 35 17.446 -5.035 -3.951 1.00 0.00 C ATOM 541 O THR A 35 18.006 -6.095 -4.241 1.00 0.00 O ATOM 542 CB THR A 35 18.179 -2.784 -4.753 1.00 0.00 C ATOM 543 OG1 THR A 35 17.960 -1.751 -5.721 1.00 0.00 O ATOM 544 CG2 THR A 35 19.628 -3.245 -4.818 1.00 0.00 C ATOM 0 H THR A 35 15.689 -2.547 -4.732 1.00 0.00 H new ATOM 0 HA THR A 35 17.418 -4.367 -5.998 1.00 0.00 H new ATOM 0 HB THR A 35 17.983 -2.395 -3.754 1.00 0.00 H new ATOM 0 HG1 THR A 35 17.082 -1.342 -5.570 1.00 0.00 H new ATOM 0 HG21 THR A 35 20.288 -2.397 -4.635 1.00 0.00 H new ATOM 0 HG22 THR A 35 19.801 -4.010 -4.061 1.00 0.00 H new ATOM 0 HG23 THR A 35 19.834 -3.659 -5.805 1.00 0.00 H new ATOM 552 N CYS A 36 17.013 -4.755 -2.724 1.00 0.00 N ATOM 553 CA CYS A 36 17.163 -5.702 -1.627 1.00 0.00 C ATOM 554 C CYS A 36 16.548 -7.044 -2.002 1.00 0.00 C ATOM 555 O CYS A 36 17.182 -8.091 -1.862 1.00 0.00 O ATOM 556 CB CYS A 36 16.503 -5.159 -0.358 1.00 0.00 C ATOM 557 SG CYS A 36 16.662 -6.246 1.080 1.00 0.00 S ATOM 0 H CYS A 36 16.556 -3.880 -2.467 1.00 0.00 H new ATOM 0 HA CYS A 36 18.227 -5.842 -1.435 1.00 0.00 H new ATOM 0 HB2 CYS A 36 16.942 -4.191 -0.119 1.00 0.00 H new ATOM 0 HB3 CYS A 36 15.445 -4.989 -0.556 1.00 0.00 H new ATOM 0 HG CYS A 36 16.929 -7.455 0.683 1.00 0.00 H new ATOM 563 N ILE A 37 15.308 -6.999 -2.487 1.00 0.00 N ATOM 564 CA ILE A 37 14.602 -8.206 -2.897 1.00 0.00 C ATOM 565 C ILE A 37 15.381 -8.941 -3.981 1.00 0.00 C ATOM 566 O ILE A 37 15.474 -10.168 -3.969 1.00 0.00 O ATOM 567 CB ILE A 37 13.190 -7.881 -3.423 1.00 0.00 C ATOM 568 CG1 ILE A 37 12.363 -7.198 -2.331 1.00 0.00 C ATOM 569 CG2 ILE A 37 12.500 -9.149 -3.908 1.00 0.00 C ATOM 570 CD1 ILE A 37 11.000 -6.732 -2.798 1.00 0.00 C ATOM 0 H ILE A 37 14.774 -6.138 -2.605 1.00 0.00 H new ATOM 0 HA ILE A 37 14.511 -8.842 -2.016 1.00 0.00 H new ATOM 0 HB ILE A 37 13.279 -7.197 -4.267 1.00 0.00 H new ATOM 0 HG12 ILE A 37 12.235 -7.890 -1.499 1.00 0.00 H new ATOM 0 HG13 ILE A 37 12.919 -6.341 -1.950 1.00 0.00 H new ATOM 0 HG21 ILE A 37 11.504 -8.903 -4.276 1.00 0.00 H new ATOM 0 HG22 ILE A 37 13.084 -9.596 -4.712 1.00 0.00 H new ATOM 0 HG23 ILE A 37 12.417 -9.857 -3.083 1.00 0.00 H new ATOM 0 HD11 ILE A 37 10.474 -6.258 -1.969 1.00 0.00 H new ATOM 0 HD12 ILE A 37 11.119 -6.014 -3.610 1.00 0.00 H new ATOM 0 HD13 ILE A 37 10.425 -7.587 -3.152 1.00 0.00 H new ATOM 582 N LEU A 38 15.937 -8.180 -4.917 1.00 0.00 N ATOM 583 CA LEU A 38 16.715 -8.757 -6.005 1.00 0.00 C ATOM 584 C LEU A 38 17.902 -9.535 -5.452 1.00 0.00 C ATOM 585 O LEU A 38 18.304 -10.557 -6.009 1.00 0.00 O ATOM 586 CB LEU A 38 17.199 -7.658 -6.953 1.00 0.00 C ATOM 587 CG LEU A 38 17.995 -8.147 -8.166 1.00 0.00 C ATOM 588 CD1 LEU A 38 17.144 -9.064 -9.033 1.00 0.00 C ATOM 589 CD2 LEU A 38 18.504 -6.965 -8.976 1.00 0.00 C ATOM 0 H LEU A 38 15.863 -7.163 -4.944 1.00 0.00 H new ATOM 0 HA LEU A 38 16.077 -9.443 -6.562 1.00 0.00 H new ATOM 0 HB2 LEU A 38 16.333 -7.099 -7.308 1.00 0.00 H new ATOM 0 HB3 LEU A 38 17.819 -6.961 -6.389 1.00 0.00 H new ATOM 0 HG LEU A 38 18.853 -8.717 -7.809 1.00 0.00 H new ATOM 0 HD11 LEU A 38 17.728 -9.400 -9.889 1.00 0.00 H new ATOM 0 HD12 LEU A 38 16.828 -9.928 -8.448 1.00 0.00 H new ATOM 0 HD13 LEU A 38 16.266 -8.522 -9.383 1.00 0.00 H new ATOM 0 HD21 LEU A 38 19.068 -7.328 -9.835 1.00 0.00 H new ATOM 0 HD22 LEU A 38 17.659 -6.370 -9.322 1.00 0.00 H new ATOM 0 HD23 LEU A 38 19.151 -6.348 -8.352 1.00 0.00 H new ATOM 601 N PHE A 39 18.460 -9.041 -4.350 1.00 0.00 N ATOM 602 CA PHE A 39 19.595 -9.694 -3.710 1.00 0.00 C ATOM 603 C PHE A 39 19.154 -10.952 -2.967 1.00 0.00 C ATOM 604 O PHE A 39 19.379 -12.068 -3.433 1.00 0.00 O ATOM 605 CB PHE A 39 20.293 -8.731 -2.746 1.00 0.00 C ATOM 606 CG PHE A 39 21.451 -8.000 -3.362 1.00 0.00 C ATOM 607 CD1 PHE A 39 22.725 -8.542 -3.322 1.00 0.00 C ATOM 608 CD2 PHE A 39 21.265 -6.776 -3.984 1.00 0.00 C ATOM 609 CE1 PHE A 39 23.794 -7.873 -3.889 1.00 0.00 C ATOM 610 CE2 PHE A 39 22.330 -6.104 -4.553 1.00 0.00 C ATOM 611 CZ PHE A 39 23.596 -6.654 -4.506 1.00 0.00 C ATOM 0 H PHE A 39 18.144 -8.191 -3.883 1.00 0.00 H new ATOM 0 HA PHE A 39 20.299 -9.985 -4.490 1.00 0.00 H new ATOM 0 HB2 PHE A 39 19.567 -8.004 -2.382 1.00 0.00 H new ATOM 0 HB3 PHE A 39 20.646 -9.290 -1.879 1.00 0.00 H new ATOM 0 HD1 PHE A 39 22.885 -9.497 -2.843 1.00 0.00 H new ATOM 0 HD2 PHE A 39 20.277 -6.342 -4.025 1.00 0.00 H new ATOM 0 HE1 PHE A 39 24.784 -8.304 -3.849 1.00 0.00 H new ATOM 0 HE2 PHE A 39 22.173 -5.150 -5.034 1.00 0.00 H new ATOM 0 HZ PHE A 39 24.430 -6.131 -4.951 1.00 0.00 H new ATOM 621 N ASN A 40 18.520 -10.765 -1.811 1.00 0.00 N ATOM 622 CA ASN A 40 18.053 -11.890 -1.002 1.00 0.00 C ATOM 623 C ASN A 40 16.854 -11.490 -0.146 1.00 0.00 C ATOM 624 O ASN A 40 16.452 -12.226 0.755 1.00 0.00 O ATOM 625 CB ASN A 40 19.178 -12.407 -0.100 1.00 0.00 C ATOM 626 CG ASN A 40 20.364 -12.934 -0.886 1.00 0.00 C ATOM 627 OD1 ASN A 40 20.415 -14.113 -1.238 1.00 0.00 O ATOM 628 ND2 ASN A 40 21.326 -12.061 -1.163 1.00 0.00 N ATOM 0 H ASN A 40 18.318 -9.847 -1.414 1.00 0.00 H new ATOM 0 HA ASN A 40 17.746 -12.683 -1.684 1.00 0.00 H new ATOM 0 HB2 ASN A 40 19.511 -11.603 0.556 1.00 0.00 H new ATOM 0 HB3 ASN A 40 18.790 -13.200 0.539 1.00 0.00 H new ATOM 0 HD21 ASN A 40 22.149 -12.358 -1.687 1.00 0.00 H new ATOM 0 HD22 ASN A 40 21.242 -11.093 -0.851 1.00 0.00 H new ATOM 635 N GLY A 41 16.283 -10.326 -0.439 1.00 0.00 N ATOM 636 CA GLY A 41 15.141 -9.841 0.318 1.00 0.00 C ATOM 637 C GLY A 41 13.926 -10.730 0.188 1.00 0.00 C ATOM 638 O GLY A 41 12.959 -10.586 0.937 1.00 0.00 O ATOM 0 H GLY A 41 16.591 -9.708 -1.189 1.00 0.00 H new ATOM 0 HA2 GLY A 41 15.416 -9.763 1.370 1.00 0.00 H new ATOM 0 HA3 GLY A 41 14.887 -8.837 -0.021 1.00 0.00 H new ATOM 642 N GLN A 42 13.977 -11.646 -0.763 1.00 0.00 N ATOM 643 CA GLN A 42 12.876 -12.575 -0.993 1.00 0.00 C ATOM 644 C GLN A 42 12.694 -13.522 0.192 1.00 0.00 C ATOM 645 O GLN A 42 11.861 -14.429 0.146 1.00 0.00 O ATOM 646 CB GLN A 42 13.125 -13.383 -2.268 1.00 0.00 C ATOM 647 CG GLN A 42 13.301 -12.521 -3.507 1.00 0.00 C ATOM 648 CD GLN A 42 13.504 -13.340 -4.768 1.00 0.00 C ATOM 649 OE1 GLN A 42 14.047 -14.445 -4.725 1.00 0.00 O ATOM 650 NE2 GLN A 42 13.068 -12.800 -5.899 1.00 0.00 N ATOM 0 H GLN A 42 14.770 -11.769 -1.392 1.00 0.00 H new ATOM 0 HA GLN A 42 11.963 -11.990 -1.107 1.00 0.00 H new ATOM 0 HB2 GLN A 42 14.016 -13.996 -2.132 1.00 0.00 H new ATOM 0 HB3 GLN A 42 12.290 -14.065 -2.425 1.00 0.00 H new ATOM 0 HG2 GLN A 42 12.424 -11.885 -3.629 1.00 0.00 H new ATOM 0 HG3 GLN A 42 14.157 -11.861 -3.366 1.00 0.00 H new ATOM 0 HE21 GLN A 42 12.624 -11.882 -5.888 1.00 0.00 H new ATOM 0 HE22 GLN A 42 13.177 -13.303 -6.780 1.00 0.00 H new ATOM 659 N ASP A 43 13.470 -13.309 1.254 1.00 0.00 N ATOM 660 CA ASP A 43 13.384 -14.154 2.443 1.00 0.00 C ATOM 661 C ASP A 43 14.127 -13.533 3.624 1.00 0.00 C ATOM 662 O ASP A 43 13.692 -13.651 4.770 1.00 0.00 O ATOM 663 CB ASP A 43 13.951 -15.543 2.146 1.00 0.00 C ATOM 664 CG ASP A 43 13.885 -16.464 3.349 1.00 0.00 C ATOM 665 OD1 ASP A 43 12.794 -17.009 3.620 1.00 0.00 O ATOM 666 OD2 ASP A 43 14.923 -16.638 4.021 1.00 0.00 O ATOM 0 H ASP A 43 14.162 -12.562 1.315 1.00 0.00 H new ATOM 0 HA ASP A 43 12.332 -14.242 2.713 1.00 0.00 H new ATOM 0 HB2 ASP A 43 13.398 -15.989 1.320 1.00 0.00 H new ATOM 0 HB3 ASP A 43 14.987 -15.448 1.821 1.00 0.00 H new ATOM 671 N SER A 44 15.249 -12.880 3.337 1.00 0.00 N ATOM 672 CA SER A 44 16.057 -12.243 4.373 1.00 0.00 C ATOM 673 C SER A 44 15.201 -11.376 5.294 1.00 0.00 C ATOM 674 O SER A 44 14.957 -11.734 6.447 1.00 0.00 O ATOM 675 CB SER A 44 17.159 -11.397 3.734 1.00 0.00 C ATOM 676 OG SER A 44 18.039 -12.199 2.967 1.00 0.00 O ATOM 0 H SER A 44 15.621 -12.778 2.393 1.00 0.00 H new ATOM 0 HA SER A 44 16.509 -13.030 4.976 1.00 0.00 H new ATOM 0 HB2 SER A 44 16.712 -10.632 3.099 1.00 0.00 H new ATOM 0 HB3 SER A 44 17.720 -10.878 4.511 1.00 0.00 H new ATOM 0 HG SER A 44 17.632 -12.391 2.097 1.00 0.00 H new ATOM 682 N GLU A 45 14.748 -10.236 4.781 1.00 0.00 N ATOM 683 CA GLU A 45 13.925 -9.320 5.565 1.00 0.00 C ATOM 684 C GLU A 45 12.458 -9.407 5.152 1.00 0.00 C ATOM 685 O GLU A 45 11.633 -8.607 5.597 1.00 0.00 O ATOM 686 CB GLU A 45 14.431 -7.885 5.403 1.00 0.00 C ATOM 687 CG GLU A 45 15.878 -7.699 5.831 1.00 0.00 C ATOM 688 CD GLU A 45 16.352 -6.268 5.683 1.00 0.00 C ATOM 689 OE1 GLU A 45 16.813 -5.906 4.580 1.00 0.00 O ATOM 690 OE2 GLU A 45 16.261 -5.506 6.670 1.00 0.00 O ATOM 0 H GLU A 45 14.936 -9.925 3.828 1.00 0.00 H new ATOM 0 HA GLU A 45 14.001 -9.611 6.613 1.00 0.00 H new ATOM 0 HB2 GLU A 45 14.328 -7.588 4.359 1.00 0.00 H new ATOM 0 HB3 GLU A 45 13.799 -7.217 5.988 1.00 0.00 H new ATOM 0 HG2 GLU A 45 15.988 -8.008 6.870 1.00 0.00 H new ATOM 0 HG3 GLU A 45 16.516 -8.352 5.235 1.00 0.00 H new ATOM 697 N LYS A 46 12.141 -10.381 4.301 1.00 0.00 N ATOM 698 CA LYS A 46 10.772 -10.577 3.824 1.00 0.00 C ATOM 699 C LYS A 46 10.260 -9.339 3.093 1.00 0.00 C ATOM 700 O LYS A 46 9.068 -9.229 2.809 1.00 0.00 O ATOM 701 CB LYS A 46 9.837 -10.915 4.987 1.00 0.00 C ATOM 702 CG LYS A 46 10.069 -12.297 5.579 1.00 0.00 C ATOM 703 CD LYS A 46 11.330 -12.343 6.427 1.00 0.00 C ATOM 704 CE LYS A 46 11.478 -13.683 7.130 1.00 0.00 C ATOM 705 NZ LYS A 46 12.746 -13.767 7.907 1.00 0.00 N ATOM 0 H LYS A 46 12.815 -11.049 3.926 1.00 0.00 H new ATOM 0 HA LYS A 46 10.784 -11.412 3.124 1.00 0.00 H new ATOM 0 HB2 LYS A 46 9.963 -10.168 5.771 1.00 0.00 H new ATOM 0 HB3 LYS A 46 8.805 -10.846 4.643 1.00 0.00 H new ATOM 0 HG2 LYS A 46 9.211 -12.580 6.188 1.00 0.00 H new ATOM 0 HG3 LYS A 46 10.145 -13.029 4.775 1.00 0.00 H new ATOM 0 HD2 LYS A 46 12.201 -12.163 5.797 1.00 0.00 H new ATOM 0 HD3 LYS A 46 11.302 -11.543 7.167 1.00 0.00 H new ATOM 0 HE2 LYS A 46 10.632 -13.837 7.799 1.00 0.00 H new ATOM 0 HE3 LYS A 46 11.451 -14.485 6.392 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 13.095 -14.746 7.896 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 13.458 -13.141 7.479 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 12.572 -13.472 8.889 1.00 0.00 H new ATOM 719 N CYS A 47 11.172 -8.414 2.794 1.00 0.00 N ATOM 720 CA CYS A 47 10.835 -7.174 2.096 1.00 0.00 C ATOM 721 C CYS A 47 9.652 -6.461 2.751 1.00 0.00 C ATOM 722 O CYS A 47 8.996 -5.628 2.125 1.00 0.00 O ATOM 723 CB CYS A 47 10.532 -7.451 0.619 1.00 0.00 C ATOM 724 SG CYS A 47 8.852 -8.036 0.291 1.00 0.00 S ATOM 0 H CYS A 47 12.161 -8.503 3.028 1.00 0.00 H new ATOM 0 HA CYS A 47 11.702 -6.516 2.163 1.00 0.00 H new ATOM 0 HB2 CYS A 47 10.702 -6.537 0.049 1.00 0.00 H new ATOM 0 HB3 CYS A 47 11.240 -8.193 0.250 1.00 0.00 H new ATOM 0 HG CYS A 47 8.410 -8.688 1.325 1.00 0.00 H new ATOM 730 N LYS A 48 9.389 -6.784 4.014 1.00 0.00 N ATOM 731 CA LYS A 48 8.286 -6.169 4.746 1.00 0.00 C ATOM 732 C LYS A 48 8.763 -4.946 5.525 1.00 0.00 C ATOM 733 O LYS A 48 7.987 -4.028 5.795 1.00 0.00 O ATOM 734 CB LYS A 48 7.648 -7.179 5.702 1.00 0.00 C ATOM 735 CG LYS A 48 6.952 -8.332 4.999 1.00 0.00 C ATOM 736 CD LYS A 48 6.314 -9.290 5.993 1.00 0.00 C ATOM 737 CE LYS A 48 5.601 -10.432 5.288 1.00 0.00 C ATOM 738 NZ LYS A 48 6.526 -11.207 4.416 1.00 0.00 N ATOM 0 H LYS A 48 9.923 -7.467 4.551 1.00 0.00 H new ATOM 0 HA LYS A 48 7.540 -5.848 4.020 1.00 0.00 H new ATOM 0 HB2 LYS A 48 8.419 -7.579 6.361 1.00 0.00 H new ATOM 0 HB3 LYS A 48 6.926 -6.662 6.334 1.00 0.00 H new ATOM 0 HG2 LYS A 48 6.188 -7.941 4.327 1.00 0.00 H new ATOM 0 HG3 LYS A 48 7.672 -8.871 4.383 1.00 0.00 H new ATOM 0 HD2 LYS A 48 7.081 -9.692 6.655 1.00 0.00 H new ATOM 0 HD3 LYS A 48 5.605 -8.748 6.618 1.00 0.00 H new ATOM 0 HE2 LYS A 48 5.158 -11.097 6.030 1.00 0.00 H new ATOM 0 HE3 LYS A 48 4.783 -10.034 4.687 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 5.985 -11.912 3.875 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 7.006 -10.560 3.758 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 7.234 -11.691 5.004 1.00 0.00 H new ATOM 752 N GLU A 49 10.043 -4.941 5.882 1.00 0.00 N ATOM 753 CA GLU A 49 10.625 -3.838 6.633 1.00 0.00 C ATOM 754 C GLU A 49 10.607 -2.546 5.822 1.00 0.00 C ATOM 755 O GLU A 49 10.225 -1.492 6.328 1.00 0.00 O ATOM 756 CB GLU A 49 12.058 -4.180 7.035 1.00 0.00 C ATOM 757 CG GLU A 49 12.151 -5.297 8.062 1.00 0.00 C ATOM 758 CD GLU A 49 11.500 -4.930 9.381 1.00 0.00 C ATOM 759 OE1 GLU A 49 12.183 -4.317 10.229 1.00 0.00 O ATOM 760 OE2 GLU A 49 10.308 -5.254 9.565 1.00 0.00 O ATOM 0 H GLU A 49 10.698 -5.692 5.662 1.00 0.00 H new ATOM 0 HA GLU A 49 10.023 -3.684 7.529 1.00 0.00 H new ATOM 0 HB2 GLU A 49 12.617 -4.468 6.145 1.00 0.00 H new ATOM 0 HB3 GLU A 49 12.537 -3.287 7.437 1.00 0.00 H new ATOM 0 HG2 GLU A 49 11.676 -6.193 7.663 1.00 0.00 H new ATOM 0 HG3 GLU A 49 13.199 -5.542 8.234 1.00 0.00 H new ATOM 767 N PHE A 50 11.026 -2.634 4.565 1.00 0.00 N ATOM 768 CA PHE A 50 11.061 -1.470 3.687 1.00 0.00 C ATOM 769 C PHE A 50 9.662 -0.907 3.458 1.00 0.00 C ATOM 770 O PHE A 50 9.479 0.308 3.375 1.00 0.00 O ATOM 771 CB PHE A 50 11.705 -1.836 2.347 1.00 0.00 C ATOM 772 CG PHE A 50 13.177 -2.113 2.449 1.00 0.00 C ATOM 773 CD1 PHE A 50 13.638 -3.385 2.739 1.00 0.00 C ATOM 774 CD2 PHE A 50 14.099 -1.097 2.256 1.00 0.00 C ATOM 775 CE1 PHE A 50 14.994 -3.641 2.835 1.00 0.00 C ATOM 776 CE2 PHE A 50 15.455 -1.345 2.351 1.00 0.00 C ATOM 777 CZ PHE A 50 15.903 -2.619 2.641 1.00 0.00 C ATOM 0 H PHE A 50 11.346 -3.499 4.131 1.00 0.00 H new ATOM 0 HA PHE A 50 11.660 -0.701 4.174 1.00 0.00 H new ATOM 0 HB2 PHE A 50 11.205 -2.715 1.940 1.00 0.00 H new ATOM 0 HB3 PHE A 50 11.544 -1.022 1.641 1.00 0.00 H new ATOM 0 HD1 PHE A 50 12.931 -4.187 2.892 1.00 0.00 H new ATOM 0 HD2 PHE A 50 13.754 -0.099 2.029 1.00 0.00 H new ATOM 0 HE1 PHE A 50 15.341 -4.638 3.061 1.00 0.00 H new ATOM 0 HE2 PHE A 50 16.163 -0.544 2.199 1.00 0.00 H new ATOM 0 HZ PHE A 50 16.962 -2.816 2.716 1.00 0.00 H new ATOM 787 N ILE A 51 8.678 -1.795 3.362 1.00 0.00 N ATOM 788 CA ILE A 51 7.297 -1.380 3.141 1.00 0.00 C ATOM 789 C ILE A 51 6.752 -0.607 4.337 1.00 0.00 C ATOM 790 O ILE A 51 6.135 0.445 4.176 1.00 0.00 O ATOM 791 CB ILE A 51 6.383 -2.590 2.857 1.00 0.00 C ATOM 792 CG1 ILE A 51 6.880 -3.349 1.624 1.00 0.00 C ATOM 793 CG2 ILE A 51 4.943 -2.133 2.664 1.00 0.00 C ATOM 794 CD1 ILE A 51 6.103 -4.614 1.331 1.00 0.00 C ATOM 0 H ILE A 51 8.810 -2.804 3.433 1.00 0.00 H new ATOM 0 HA ILE A 51 7.301 -0.728 2.268 1.00 0.00 H new ATOM 0 HB ILE A 51 6.415 -3.264 3.713 1.00 0.00 H new ATOM 0 HG12 ILE A 51 6.825 -2.691 0.757 1.00 0.00 H new ATOM 0 HG13 ILE A 51 7.931 -3.603 1.765 1.00 0.00 H new ATOM 0 HG21 ILE A 51 4.310 -2.998 2.464 1.00 0.00 H new ATOM 0 HG22 ILE A 51 4.597 -1.631 3.567 1.00 0.00 H new ATOM 0 HG23 ILE A 51 4.890 -1.443 1.822 1.00 0.00 H new ATOM 0 HD11 ILE A 51 6.514 -5.096 0.444 1.00 0.00 H new ATOM 0 HD12 ILE A 51 6.179 -5.293 2.181 1.00 0.00 H new ATOM 0 HD13 ILE A 51 5.056 -4.366 1.157 1.00 0.00 H new ATOM 806 N GLU A 52 6.980 -1.133 5.537 1.00 0.00 N ATOM 807 CA GLU A 52 6.509 -0.482 6.755 1.00 0.00 C ATOM 808 C GLU A 52 7.215 0.854 6.965 1.00 0.00 C ATOM 809 O GLU A 52 6.571 1.867 7.233 1.00 0.00 O ATOM 810 CB GLU A 52 6.733 -1.388 7.967 1.00 0.00 C ATOM 811 CG GLU A 52 5.988 -2.709 7.887 1.00 0.00 C ATOM 812 CD GLU A 52 6.354 -3.653 9.017 1.00 0.00 C ATOM 813 OE1 GLU A 52 5.695 -3.597 10.076 1.00 0.00 O ATOM 814 OE2 GLU A 52 7.303 -4.447 8.842 1.00 0.00 O ATOM 0 H GLU A 52 7.486 -2.005 5.692 1.00 0.00 H new ATOM 0 HA GLU A 52 5.441 -0.295 6.646 1.00 0.00 H new ATOM 0 HB2 GLU A 52 7.800 -1.588 8.068 1.00 0.00 H new ATOM 0 HB3 GLU A 52 6.421 -0.859 8.868 1.00 0.00 H new ATOM 0 HG2 GLU A 52 4.915 -2.519 7.910 1.00 0.00 H new ATOM 0 HG3 GLU A 52 6.206 -3.188 6.933 1.00 0.00 H new ATOM 821 N LYS A 53 8.542 0.849 6.848 1.00 0.00 N ATOM 822 CA LYS A 53 9.324 2.070 7.012 1.00 0.00 C ATOM 823 C LYS A 53 8.852 3.127 6.023 1.00 0.00 C ATOM 824 O LYS A 53 8.826 4.319 6.329 1.00 0.00 O ATOM 825 CB LYS A 53 10.814 1.788 6.805 1.00 0.00 C ATOM 826 CG LYS A 53 11.428 0.917 7.889 1.00 0.00 C ATOM 827 CD LYS A 53 12.913 0.696 7.651 1.00 0.00 C ATOM 828 CE LYS A 53 13.522 -0.199 8.718 1.00 0.00 C ATOM 829 NZ LYS A 53 14.982 -0.402 8.507 1.00 0.00 N ATOM 0 H LYS A 53 9.094 0.017 6.641 1.00 0.00 H new ATOM 0 HA LYS A 53 9.180 2.440 8.027 1.00 0.00 H new ATOM 0 HB2 LYS A 53 10.952 1.302 5.839 1.00 0.00 H new ATOM 0 HB3 LYS A 53 11.352 2.735 6.765 1.00 0.00 H new ATOM 0 HG2 LYS A 53 11.280 1.386 8.862 1.00 0.00 H new ATOM 0 HG3 LYS A 53 10.916 -0.045 7.918 1.00 0.00 H new ATOM 0 HD2 LYS A 53 13.062 0.246 6.669 1.00 0.00 H new ATOM 0 HD3 LYS A 53 13.428 1.657 7.643 1.00 0.00 H new ATOM 0 HE2 LYS A 53 13.355 0.243 9.700 1.00 0.00 H new ATOM 0 HE3 LYS A 53 13.017 -1.165 8.713 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 15.359 -1.018 9.256 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 15.140 -0.847 7.580 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 15.468 0.517 8.537 1.00 0.00 H new ATOM 843 N TYR A 54 8.484 2.670 4.832 1.00 0.00 N ATOM 844 CA TYR A 54 7.996 3.551 3.783 1.00 0.00 C ATOM 845 C TYR A 54 6.685 4.205 4.208 1.00 0.00 C ATOM 846 O TYR A 54 6.584 5.430 4.297 1.00 0.00 O ATOM 847 CB TYR A 54 7.794 2.748 2.494 1.00 0.00 C ATOM 848 CG TYR A 54 7.208 3.543 1.348 1.00 0.00 C ATOM 849 CD1 TYR A 54 8.026 4.250 0.477 1.00 0.00 C ATOM 850 CD2 TYR A 54 5.835 3.577 1.133 1.00 0.00 C ATOM 851 CE1 TYR A 54 7.494 4.968 -0.576 1.00 0.00 C ATOM 852 CE2 TYR A 54 5.296 4.294 0.083 1.00 0.00 C ATOM 853 CZ TYR A 54 6.129 4.987 -0.769 1.00 0.00 C ATOM 854 OH TYR A 54 5.596 5.699 -1.817 1.00 0.00 O ATOM 0 H TYR A 54 8.516 1.685 4.569 1.00 0.00 H new ATOM 0 HA TYR A 54 8.730 4.337 3.605 1.00 0.00 H new ATOM 0 HB2 TYR A 54 8.754 2.337 2.182 1.00 0.00 H new ATOM 0 HB3 TYR A 54 7.140 1.902 2.706 1.00 0.00 H new ATOM 0 HD1 TYR A 54 9.096 4.238 0.625 1.00 0.00 H new ATOM 0 HD2 TYR A 54 5.179 3.034 1.798 1.00 0.00 H new ATOM 0 HE1 TYR A 54 8.144 5.512 -1.245 1.00 0.00 H new ATOM 0 HE2 TYR A 54 4.227 4.312 -0.070 1.00 0.00 H new ATOM 0 HH TYR A 54 4.796 6.177 -1.514 1.00 0.00 H new ATOM 864 N LYS A 55 5.685 3.371 4.478 1.00 0.00 N ATOM 865 CA LYS A 55 4.373 3.849 4.896 1.00 0.00 C ATOM 866 C LYS A 55 4.493 4.745 6.126 1.00 0.00 C ATOM 867 O LYS A 55 3.682 5.649 6.331 1.00 0.00 O ATOM 868 CB LYS A 55 3.449 2.656 5.187 1.00 0.00 C ATOM 869 CG LYS A 55 3.403 2.238 6.650 1.00 0.00 C ATOM 870 CD LYS A 55 2.542 1.000 6.846 1.00 0.00 C ATOM 871 CE LYS A 55 2.471 0.592 8.309 1.00 0.00 C ATOM 872 NZ LYS A 55 1.654 -0.639 8.503 1.00 0.00 N ATOM 0 H LYS A 55 5.760 2.356 4.414 1.00 0.00 H new ATOM 0 HA LYS A 55 3.942 4.439 4.087 1.00 0.00 H new ATOM 0 HB2 LYS A 55 2.439 2.906 4.861 1.00 0.00 H new ATOM 0 HB3 LYS A 55 3.775 1.805 4.589 1.00 0.00 H new ATOM 0 HG2 LYS A 55 4.414 2.040 7.005 1.00 0.00 H new ATOM 0 HG3 LYS A 55 3.008 3.057 7.252 1.00 0.00 H new ATOM 0 HD2 LYS A 55 1.536 1.193 6.473 1.00 0.00 H new ATOM 0 HD3 LYS A 55 2.948 0.177 6.258 1.00 0.00 H new ATOM 0 HE2 LYS A 55 3.479 0.422 8.688 1.00 0.00 H new ATOM 0 HE3 LYS A 55 2.044 1.407 8.893 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 1.630 -0.884 9.513 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 0.685 -0.470 8.165 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 2.076 -1.424 7.966 1.00 0.00 H new ATOM 886 N GLU A 56 5.522 4.494 6.929 1.00 0.00 N ATOM 887 CA GLU A 56 5.754 5.260 8.149 1.00 0.00 C ATOM 888 C GLU A 56 6.267 6.664 7.844 1.00 0.00 C ATOM 889 O GLU A 56 5.824 7.642 8.450 1.00 0.00 O ATOM 890 CB GLU A 56 6.752 4.530 9.047 1.00 0.00 C ATOM 891 CG GLU A 56 7.019 5.241 10.364 1.00 0.00 C ATOM 892 CD GLU A 56 8.006 4.496 11.240 1.00 0.00 C ATOM 893 OE1 GLU A 56 9.223 4.748 11.110 1.00 0.00 O ATOM 894 OE2 GLU A 56 7.564 3.660 12.056 1.00 0.00 O ATOM 0 H GLU A 56 6.212 3.763 6.756 1.00 0.00 H new ATOM 0 HA GLU A 56 4.799 5.355 8.665 1.00 0.00 H new ATOM 0 HB2 GLU A 56 6.376 3.528 9.254 1.00 0.00 H new ATOM 0 HB3 GLU A 56 7.693 4.413 8.510 1.00 0.00 H new ATOM 0 HG2 GLU A 56 7.402 6.241 10.161 1.00 0.00 H new ATOM 0 HG3 GLU A 56 6.080 5.363 10.904 1.00 0.00 H new ATOM 901 N CYS A 57 7.202 6.760 6.907 1.00 0.00 N ATOM 902 CA CYS A 57 7.790 8.044 6.541 1.00 0.00 C ATOM 903 C CYS A 57 6.941 8.784 5.512 1.00 0.00 C ATOM 904 O CYS A 57 7.184 9.956 5.227 1.00 0.00 O ATOM 905 CB CYS A 57 9.203 7.836 5.990 1.00 0.00 C ATOM 906 SG CYS A 57 10.075 9.370 5.593 1.00 0.00 S ATOM 0 H CYS A 57 7.570 5.964 6.386 1.00 0.00 H new ATOM 0 HA CYS A 57 7.832 8.655 7.443 1.00 0.00 H new ATOM 0 HB2 CYS A 57 9.788 7.277 6.721 1.00 0.00 H new ATOM 0 HB3 CYS A 57 9.144 7.221 5.092 1.00 0.00 H new ATOM 0 HG CYS A 57 9.214 10.286 5.262 1.00 0.00 H new ATOM 912 N MET A 58 5.940 8.106 4.960 1.00 0.00 N ATOM 913 CA MET A 58 5.085 8.719 3.948 1.00 0.00 C ATOM 914 C MET A 58 3.756 9.192 4.530 1.00 0.00 C ATOM 915 O MET A 58 3.178 10.169 4.052 1.00 0.00 O ATOM 916 CB MET A 58 4.844 7.739 2.801 1.00 0.00 C ATOM 917 CG MET A 58 6.107 7.405 2.023 1.00 0.00 C ATOM 918 SD MET A 58 6.891 8.867 1.315 1.00 0.00 S ATOM 919 CE MET A 58 8.375 8.156 0.607 1.00 0.00 C ATOM 0 H MET A 58 5.702 7.142 5.193 1.00 0.00 H new ATOM 0 HA MET A 58 5.604 9.599 3.569 1.00 0.00 H new ATOM 0 HB2 MET A 58 4.418 6.819 3.201 1.00 0.00 H new ATOM 0 HB3 MET A 58 4.106 8.162 2.119 1.00 0.00 H new ATOM 0 HG2 MET A 58 6.814 6.902 2.683 1.00 0.00 H new ATOM 0 HG3 MET A 58 5.863 6.705 1.224 1.00 0.00 H new ATOM 0 HE1 MET A 58 9.130 8.933 0.488 1.00 0.00 H new ATOM 0 HE2 MET A 58 8.757 7.378 1.268 1.00 0.00 H new ATOM 0 HE3 MET A 58 8.143 7.723 -0.366 1.00 0.00 H new ATOM 929 N LYS A 59 3.271 8.505 5.558 1.00 0.00 N ATOM 930 CA LYS A 59 2.005 8.873 6.186 1.00 0.00 C ATOM 931 C LYS A 59 2.075 10.278 6.778 1.00 0.00 C ATOM 932 O LYS A 59 1.048 10.926 6.986 1.00 0.00 O ATOM 933 CB LYS A 59 1.639 7.869 7.275 1.00 0.00 C ATOM 934 CG LYS A 59 2.440 8.041 8.552 1.00 0.00 C ATOM 935 CD LYS A 59 2.799 6.700 9.169 1.00 0.00 C ATOM 936 CE LYS A 59 1.561 5.940 9.625 1.00 0.00 C ATOM 937 NZ LYS A 59 1.911 4.635 10.250 1.00 0.00 N ATOM 0 H LYS A 59 3.731 7.695 5.973 1.00 0.00 H new ATOM 0 HA LYS A 59 1.234 8.861 5.416 1.00 0.00 H new ATOM 0 HB2 LYS A 59 0.578 7.966 7.505 1.00 0.00 H new ATOM 0 HB3 LYS A 59 1.791 6.859 6.893 1.00 0.00 H new ATOM 0 HG2 LYS A 59 3.351 8.600 8.339 1.00 0.00 H new ATOM 0 HG3 LYS A 59 1.865 8.629 9.267 1.00 0.00 H new ATOM 0 HD2 LYS A 59 3.347 6.100 8.442 1.00 0.00 H new ATOM 0 HD3 LYS A 59 3.463 6.857 10.019 1.00 0.00 H new ATOM 0 HE2 LYS A 59 1.005 6.547 10.339 1.00 0.00 H new ATOM 0 HE3 LYS A 59 0.905 5.770 8.772 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 1.041 4.148 10.547 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 2.420 4.045 9.561 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 2.517 4.799 11.079 1.00 0.00 H new ATOM 951 N GLY A 60 3.291 10.743 7.049 1.00 0.00 N ATOM 952 CA GLY A 60 3.473 12.067 7.618 1.00 0.00 C ATOM 953 C GLY A 60 3.496 13.158 6.565 1.00 0.00 C ATOM 954 O GLY A 60 4.489 13.871 6.424 1.00 0.00 O ATOM 0 H GLY A 60 4.155 10.226 6.885 1.00 0.00 H new ATOM 0 HA2 GLY A 60 2.669 12.268 8.326 1.00 0.00 H new ATOM 0 HA3 GLY A 60 4.406 12.091 8.181 1.00 0.00 H new ATOM 958 N TYR A 61 2.397 13.288 5.824 1.00 0.00 N ATOM 959 CA TYR A 61 2.287 14.300 4.778 1.00 0.00 C ATOM 960 C TYR A 61 3.416 14.166 3.760 1.00 0.00 C ATOM 961 O TYR A 61 3.689 15.095 2.998 1.00 0.00 O ATOM 962 CB TYR A 61 2.302 15.701 5.390 1.00 0.00 C ATOM 963 CG TYR A 61 1.115 15.988 6.280 1.00 0.00 C ATOM 964 CD1 TYR A 61 1.141 15.664 7.631 1.00 0.00 C ATOM 965 CD2 TYR A 61 -0.032 16.583 5.770 1.00 0.00 C ATOM 966 CE1 TYR A 61 0.057 15.926 8.447 1.00 0.00 C ATOM 967 CE2 TYR A 61 -1.119 16.848 6.580 1.00 0.00 C ATOM 968 CZ TYR A 61 -1.069 16.517 7.918 1.00 0.00 C ATOM 969 OH TYR A 61 -2.150 16.779 8.728 1.00 0.00 O ATOM 0 H TYR A 61 1.568 12.703 5.930 1.00 0.00 H new ATOM 0 HA TYR A 61 1.340 14.145 4.261 1.00 0.00 H new ATOM 0 HB2 TYR A 61 3.217 15.825 5.969 1.00 0.00 H new ATOM 0 HB3 TYR A 61 2.330 16.438 4.588 1.00 0.00 H new ATOM 0 HD1 TYR A 61 2.022 15.200 8.050 1.00 0.00 H new ATOM 0 HD2 TYR A 61 -0.075 16.843 4.723 1.00 0.00 H new ATOM 0 HE1 TYR A 61 0.093 15.668 9.495 1.00 0.00 H new ATOM 0 HE2 TYR A 61 -2.003 17.312 6.168 1.00 0.00 H new ATOM 0 HH TYR A 61 -2.861 17.198 8.199 1.00 0.00 H new ATOM 979 N GLY A 62 4.064 13.006 3.746 1.00 0.00 N ATOM 980 CA GLY A 62 5.154 12.775 2.816 1.00 0.00 C ATOM 981 C GLY A 62 4.679 12.216 1.490 1.00 0.00 C ATOM 982 O GLY A 62 5.332 12.398 0.462 1.00 0.00 O ATOM 0 H GLY A 62 3.854 12.221 4.363 1.00 0.00 H new ATOM 0 HA2 GLY A 62 5.684 13.712 2.643 1.00 0.00 H new ATOM 0 HA3 GLY A 62 5.868 12.083 3.263 1.00 0.00 H new ATOM 986 N PHE A 63 3.536 11.534 1.514 1.00 0.00 N ATOM 987 CA PHE A 63 2.971 10.938 0.306 1.00 0.00 C ATOM 988 C PHE A 63 1.568 10.398 0.573 1.00 0.00 C ATOM 989 O PHE A 63 1.333 9.722 1.575 1.00 0.00 O ATOM 990 CB PHE A 63 3.881 9.819 -0.207 1.00 0.00 C ATOM 991 CG PHE A 63 3.291 9.024 -1.339 1.00 0.00 C ATOM 992 CD1 PHE A 63 3.012 9.623 -2.557 1.00 0.00 C ATOM 993 CD2 PHE A 63 3.014 7.677 -1.180 1.00 0.00 C ATOM 994 CE1 PHE A 63 2.470 8.890 -3.596 1.00 0.00 C ATOM 995 CE2 PHE A 63 2.473 6.939 -2.215 1.00 0.00 C ATOM 996 CZ PHE A 63 2.201 7.547 -3.425 1.00 0.00 C ATOM 0 H PHE A 63 2.983 11.380 2.357 1.00 0.00 H new ATOM 0 HA PHE A 63 2.900 11.713 -0.457 1.00 0.00 H new ATOM 0 HB2 PHE A 63 4.825 10.254 -0.535 1.00 0.00 H new ATOM 0 HB3 PHE A 63 4.110 9.144 0.617 1.00 0.00 H new ATOM 0 HD1 PHE A 63 3.220 10.674 -2.696 1.00 0.00 H new ATOM 0 HD2 PHE A 63 3.223 7.197 -0.235 1.00 0.00 H new ATOM 0 HE1 PHE A 63 2.257 9.368 -4.541 1.00 0.00 H new ATOM 0 HE2 PHE A 63 2.263 5.888 -2.078 1.00 0.00 H new ATOM 0 HZ PHE A 63 1.778 6.972 -4.236 1.00 0.00 H new ATOM 1006 N GLU A 64 0.642 10.701 -0.332 1.00 0.00 N ATOM 1007 CA GLU A 64 -0.740 10.252 -0.197 1.00 0.00 C ATOM 1008 C GLU A 64 -0.833 8.728 -0.246 1.00 0.00 C ATOM 1009 O GLU A 64 -0.118 8.076 -1.005 1.00 0.00 O ATOM 1010 CB GLU A 64 -1.608 10.862 -1.300 1.00 0.00 C ATOM 1011 CG GLU A 64 -1.162 10.493 -2.706 1.00 0.00 C ATOM 1012 CD GLU A 64 -2.065 11.077 -3.776 1.00 0.00 C ATOM 1013 OE1 GLU A 64 -3.064 10.419 -4.133 1.00 0.00 O ATOM 1014 OE2 GLU A 64 -1.772 12.193 -4.255 1.00 0.00 O ATOM 0 H GLU A 64 0.824 11.256 -1.168 1.00 0.00 H new ATOM 0 HA GLU A 64 -1.106 10.587 0.774 1.00 0.00 H new ATOM 0 HB2 GLU A 64 -2.639 10.538 -1.159 1.00 0.00 H new ATOM 0 HB3 GLU A 64 -1.598 11.947 -1.199 1.00 0.00 H new ATOM 0 HG2 GLU A 64 -0.143 10.845 -2.864 1.00 0.00 H new ATOM 0 HG3 GLU A 64 -1.143 9.408 -2.804 1.00 0.00 H new ATOM 1021 N VAL A 65 -1.721 8.172 0.574 1.00 0.00 N ATOM 1022 CA VAL A 65 -1.918 6.727 0.630 1.00 0.00 C ATOM 1023 C VAL A 65 -3.407 6.391 0.731 1.00 0.00 C ATOM 1024 O VAL A 65 -4.124 6.982 1.539 1.00 0.00 O ATOM 1025 CB VAL A 65 -1.181 6.106 1.836 1.00 0.00 C ATOM 1026 CG1 VAL A 65 -1.378 4.597 1.870 1.00 0.00 C ATOM 1027 CG2 VAL A 65 0.298 6.456 1.797 1.00 0.00 C ATOM 0 H VAL A 65 -2.317 8.702 1.210 1.00 0.00 H new ATOM 0 HA VAL A 65 -1.508 6.309 -0.289 1.00 0.00 H new ATOM 0 HB VAL A 65 -1.607 6.523 2.749 1.00 0.00 H new ATOM 0 HG11 VAL A 65 -0.850 4.180 2.728 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -2.441 4.371 1.953 1.00 0.00 H new ATOM 0 HG13 VAL A 65 -0.984 4.158 0.953 1.00 0.00 H new ATOM 0 HG21 VAL A 65 0.800 6.009 2.655 1.00 0.00 H new ATOM 0 HG22 VAL A 65 0.739 6.071 0.878 1.00 0.00 H new ATOM 0 HG23 VAL A 65 0.417 7.539 1.830 1.00 0.00 H new