USER MOD reduce.3.24.130724 H: found=0, std=0, add=364, rem=0, adj=14 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 -174:sc= 1.06 USER MOD Set 1.2: A 40 ASN : amide:sc= 0.422 K(o=1.5,f=0.55) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 CYS SG : rot -43:sc= -0.0942 USER MOD Single : A 24 CYS SG : rot 180:sc= 0.0107 USER MOD Single : A 26 CYS SG : rot 24:sc= -0.177 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 THR OG1 : rot 89:sc= 1.21 USER MOD Single : A 42 GLN : amide:sc= -1.09 K(o=-1.1,f=-0.003) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 CYS SG : rot 56:sc= -0.183 USER MOD Single : A 48 LYS NZ :NH3+ 151:sc= -1.84! (180deg=-3.88!) USER MOD Single : A 53 LYS NZ :NH3+ 166:sc= -0.131 (180deg=-0.534) USER MOD Single : A 54 TYR OH : rot 9:sc= -0.358 USER MOD Single : A 55 LYS NZ :NH3+ 169:sc=-0.00369 (180deg=-0.15) USER MOD Single : A 57 CYS SG : rot -35:sc= 0.149 USER MOD Single : A 58 MET CE :methyl -175:sc= -1.39 (180deg=-1.54) 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 -2.771 6.317 -3.829 1.00 0.00 N ATOM 301 CA PRO A 20 -3.719 6.830 -4.819 1.00 0.00 C ATOM 302 C PRO A 20 -3.171 6.745 -6.242 1.00 0.00 C ATOM 303 O PRO A 20 -3.498 5.821 -6.987 1.00 0.00 O ATOM 304 CB PRO A 20 -3.912 8.287 -4.397 1.00 0.00 C ATOM 305 CG PRO A 20 -2.634 8.662 -3.729 1.00 0.00 C ATOM 306 CD PRO A 20 -2.097 7.405 -3.093 1.00 0.00 C ATOM 0 HA PRO A 20 -4.645 6.255 -4.841 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -4.110 8.925 -5.258 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -4.759 8.394 -3.719 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -1.923 9.066 -4.450 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -2.801 9.435 -2.979 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -1.013 7.340 -3.189 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -2.325 7.368 -2.028 1.00 0.00 H new ATOM 314 N LYS A 21 -2.328 7.709 -6.609 1.00 0.00 N ATOM 315 CA LYS A 21 -1.724 7.743 -7.936 1.00 0.00 C ATOM 316 C LYS A 21 -0.676 8.858 -8.045 1.00 0.00 C ATOM 317 O LYS A 21 -0.698 9.640 -8.996 1.00 0.00 O ATOM 318 CB LYS A 21 -2.805 7.941 -9.003 1.00 0.00 C ATOM 319 CG LYS A 21 -3.677 9.163 -8.763 1.00 0.00 C ATOM 320 CD LYS A 21 -4.673 9.369 -9.892 1.00 0.00 C ATOM 321 CE LYS A 21 -5.522 10.610 -9.664 1.00 0.00 C ATOM 322 NZ LYS A 21 -6.478 10.841 -10.780 1.00 0.00 N ATOM 0 H LYS A 21 -2.048 8.479 -6.002 1.00 0.00 H new ATOM 0 HA LYS A 21 -1.223 6.789 -8.099 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -2.329 8.030 -9.979 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -3.438 7.054 -9.037 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -4.213 9.049 -7.821 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -3.047 10.047 -8.667 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -4.139 9.460 -10.838 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -5.319 8.495 -9.974 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -6.073 10.506 -8.729 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -4.873 11.479 -9.556 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -7.038 11.696 -10.586 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -5.951 10.966 -11.668 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -7.114 10.023 -10.867 1.00 0.00 H new ATOM 336 N PRO A 22 0.266 8.951 -7.078 1.00 0.00 N ATOM 337 CA PRO A 22 1.302 9.971 -7.089 1.00 0.00 C ATOM 338 C PRO A 22 2.573 9.504 -7.794 1.00 0.00 C ATOM 339 O PRO A 22 2.849 9.906 -8.925 1.00 0.00 O ATOM 340 CB PRO A 22 1.563 10.206 -5.600 1.00 0.00 C ATOM 341 CG PRO A 22 1.133 8.949 -4.899 1.00 0.00 C ATOM 342 CD PRO A 22 0.405 8.082 -5.902 1.00 0.00 C ATOM 0 HA PRO A 22 0.998 10.865 -7.633 1.00 0.00 H new ATOM 0 HB2 PRO A 22 2.617 10.413 -5.417 1.00 0.00 H new ATOM 0 HB3 PRO A 22 1.001 11.067 -5.237 1.00 0.00 H new ATOM 0 HG2 PRO A 22 1.998 8.422 -4.496 1.00 0.00 H new ATOM 0 HG3 PRO A 22 0.483 9.185 -4.057 1.00 0.00 H new ATOM 0 HD2 PRO A 22 0.970 7.180 -6.136 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -0.566 7.761 -5.524 1.00 0.00 H new ATOM 350 N CYS A 23 3.343 8.653 -7.117 1.00 0.00 N ATOM 351 CA CYS A 23 4.586 8.126 -7.675 1.00 0.00 C ATOM 352 C CYS A 23 5.543 9.257 -8.050 1.00 0.00 C ATOM 353 O CYS A 23 6.490 9.057 -8.812 1.00 0.00 O ATOM 354 CB CYS A 23 4.291 7.260 -8.902 1.00 0.00 C ATOM 355 SG CYS A 23 5.711 6.313 -9.500 1.00 0.00 S ATOM 0 H CYS A 23 3.127 8.314 -6.180 1.00 0.00 H new ATOM 0 HA CYS A 23 5.065 7.512 -6.912 1.00 0.00 H new ATOM 0 HB2 CYS A 23 3.484 6.569 -8.659 1.00 0.00 H new ATOM 0 HB3 CYS A 23 3.931 7.901 -9.707 1.00 0.00 H new ATOM 0 HG CYS A 23 6.770 7.067 -9.493 1.00 0.00 H new ATOM 361 N CYS A 24 5.293 10.443 -7.505 1.00 0.00 N ATOM 362 CA CYS A 24 6.130 11.605 -7.782 1.00 0.00 C ATOM 363 C CYS A 24 6.923 12.013 -6.543 1.00 0.00 C ATOM 364 O CYS A 24 7.750 12.923 -6.596 1.00 0.00 O ATOM 365 CB CYS A 24 5.271 12.778 -8.259 1.00 0.00 C ATOM 366 SG CYS A 24 3.991 13.280 -7.086 1.00 0.00 S ATOM 0 H CYS A 24 4.517 10.625 -6.868 1.00 0.00 H new ATOM 0 HA CYS A 24 6.833 11.334 -8.570 1.00 0.00 H new ATOM 0 HB2 CYS A 24 5.919 13.631 -8.460 1.00 0.00 H new ATOM 0 HB3 CYS A 24 4.798 12.508 -9.203 1.00 0.00 H new ATOM 0 HG CYS A 24 3.320 14.279 -7.577 1.00 0.00 H new ATOM 372 N VAL A 25 6.664 11.330 -5.433 1.00 0.00 N ATOM 373 CA VAL A 25 7.349 11.620 -4.179 1.00 0.00 C ATOM 374 C VAL A 25 8.212 10.443 -3.738 1.00 0.00 C ATOM 375 O VAL A 25 8.778 10.451 -2.644 1.00 0.00 O ATOM 376 CB VAL A 25 6.348 11.956 -3.059 1.00 0.00 C ATOM 377 CG1 VAL A 25 5.639 13.270 -3.355 1.00 0.00 C ATOM 378 CG2 VAL A 25 5.342 10.828 -2.887 1.00 0.00 C ATOM 0 H VAL A 25 5.984 10.572 -5.376 1.00 0.00 H new ATOM 0 HA VAL A 25 7.986 12.486 -4.359 1.00 0.00 H new ATOM 0 HB VAL A 25 6.899 12.067 -2.125 1.00 0.00 H new ATOM 0 HG11 VAL A 25 4.935 13.492 -2.553 1.00 0.00 H new ATOM 0 HG12 VAL A 25 6.374 14.072 -3.425 1.00 0.00 H new ATOM 0 HG13 VAL A 25 5.100 13.188 -4.299 1.00 0.00 H new ATOM 0 HG21 VAL A 25 4.642 11.083 -2.091 1.00 0.00 H new ATOM 0 HG22 VAL A 25 4.795 10.683 -3.819 1.00 0.00 H new ATOM 0 HG23 VAL A 25 5.867 9.909 -2.628 1.00 0.00 H new ATOM 388 N CYS A 26 8.311 9.434 -4.597 1.00 0.00 N ATOM 389 CA CYS A 26 9.107 8.249 -4.298 1.00 0.00 C ATOM 390 C CYS A 26 9.970 7.858 -5.493 1.00 0.00 C ATOM 391 O CYS A 26 9.529 7.929 -6.640 1.00 0.00 O ATOM 392 CB CYS A 26 8.196 7.083 -3.907 1.00 0.00 C ATOM 393 SG CYS A 26 7.087 6.538 -5.227 1.00 0.00 S ATOM 0 H CYS A 26 7.850 9.413 -5.506 1.00 0.00 H new ATOM 0 HA CYS A 26 9.764 8.484 -3.461 1.00 0.00 H new ATOM 0 HB2 CYS A 26 8.815 6.241 -3.596 1.00 0.00 H new ATOM 0 HB3 CYS A 26 7.599 7.376 -3.043 1.00 0.00 H new ATOM 0 HG CYS A 26 7.591 6.866 -6.380 1.00 0.00 H new ATOM 399 N LYS A 27 11.204 7.445 -5.214 1.00 0.00 N ATOM 400 CA LYS A 27 12.134 7.043 -6.264 1.00 0.00 C ATOM 401 C LYS A 27 13.374 6.356 -5.676 1.00 0.00 C ATOM 402 O LYS A 27 13.728 5.257 -6.104 1.00 0.00 O ATOM 403 CB LYS A 27 12.544 8.252 -7.113 1.00 0.00 C ATOM 404 CG LYS A 27 13.483 7.903 -8.257 1.00 0.00 C ATOM 405 CD LYS A 27 13.898 9.143 -9.031 1.00 0.00 C ATOM 406 CE LYS A 27 14.835 8.795 -10.177 1.00 0.00 C ATOM 407 NZ LYS A 27 15.262 10.005 -10.932 1.00 0.00 N ATOM 0 H LYS A 27 11.582 7.380 -4.269 1.00 0.00 H new ATOM 0 HA LYS A 27 11.623 6.324 -6.904 1.00 0.00 H new ATOM 0 HB2 LYS A 27 11.648 8.720 -7.520 1.00 0.00 H new ATOM 0 HB3 LYS A 27 13.026 8.990 -6.471 1.00 0.00 H new ATOM 0 HG2 LYS A 27 14.369 7.404 -7.864 1.00 0.00 H new ATOM 0 HG3 LYS A 27 12.993 7.199 -8.930 1.00 0.00 H new ATOM 0 HD2 LYS A 27 13.012 9.643 -9.423 1.00 0.00 H new ATOM 0 HD3 LYS A 27 14.389 9.846 -8.358 1.00 0.00 H new ATOM 0 HE2 LYS A 27 15.714 8.283 -9.785 1.00 0.00 H new ATOM 0 HE3 LYS A 27 14.338 8.101 -10.855 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 15.900 9.725 -11.704 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 14.426 10.480 -11.328 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 15.759 10.656 -10.292 1.00 0.00 H new ATOM 421 N PRO A 28 14.056 6.983 -4.691 1.00 0.00 N ATOM 422 CA PRO A 28 15.250 6.395 -4.072 1.00 0.00 C ATOM 423 C PRO A 28 14.913 5.220 -3.161 1.00 0.00 C ATOM 424 O PRO A 28 15.468 4.129 -3.308 1.00 0.00 O ATOM 425 CB PRO A 28 15.835 7.550 -3.256 1.00 0.00 C ATOM 426 CG PRO A 28 14.667 8.415 -2.936 1.00 0.00 C ATOM 427 CD PRO A 28 13.731 8.304 -4.108 1.00 0.00 C ATOM 0 HA PRO A 28 15.935 5.991 -4.817 1.00 0.00 H new ATOM 0 HB2 PRO A 28 16.320 7.189 -2.349 1.00 0.00 H new ATOM 0 HB3 PRO A 28 16.588 8.096 -3.825 1.00 0.00 H new ATOM 0 HG2 PRO A 28 14.181 8.088 -2.017 1.00 0.00 H new ATOM 0 HG3 PRO A 28 14.978 9.448 -2.782 1.00 0.00 H new ATOM 0 HD2 PRO A 28 12.688 8.358 -3.795 1.00 0.00 H new ATOM 0 HD3 PRO A 28 13.890 9.109 -4.826 1.00 0.00 H new ATOM 435 N GLU A 29 14.003 5.450 -2.219 1.00 0.00 N ATOM 436 CA GLU A 29 13.589 4.413 -1.281 1.00 0.00 C ATOM 437 C GLU A 29 13.003 3.217 -2.023 1.00 0.00 C ATOM 438 O GLU A 29 13.146 2.072 -1.592 1.00 0.00 O ATOM 439 CB GLU A 29 12.565 4.974 -0.292 1.00 0.00 C ATOM 440 CG GLU A 29 12.190 4.006 0.818 1.00 0.00 C ATOM 441 CD GLU A 29 11.250 4.624 1.834 1.00 0.00 C ATOM 442 OE1 GLU A 29 10.035 4.690 1.555 1.00 0.00 O ATOM 443 OE2 GLU A 29 11.729 5.047 2.908 1.00 0.00 O ATOM 0 H GLU A 29 13.538 6.348 -2.085 1.00 0.00 H new ATOM 0 HA GLU A 29 14.467 4.078 -0.729 1.00 0.00 H new ATOM 0 HB2 GLU A 29 12.965 5.885 0.153 1.00 0.00 H new ATOM 0 HB3 GLU A 29 11.663 5.254 -0.837 1.00 0.00 H new ATOM 0 HG2 GLU A 29 11.721 3.124 0.383 1.00 0.00 H new ATOM 0 HG3 GLU A 29 13.095 3.669 1.323 1.00 0.00 H new ATOM 450 N LYS A 30 12.343 3.492 -3.144 1.00 0.00 N ATOM 451 CA LYS A 30 11.737 2.443 -3.952 1.00 0.00 C ATOM 452 C LYS A 30 12.808 1.573 -4.601 1.00 0.00 C ATOM 453 O LYS A 30 12.678 0.351 -4.662 1.00 0.00 O ATOM 454 CB LYS A 30 10.842 3.053 -5.031 1.00 0.00 C ATOM 455 CG LYS A 30 10.114 2.017 -5.872 1.00 0.00 C ATOM 456 CD LYS A 30 9.472 2.641 -7.101 1.00 0.00 C ATOM 457 CE LYS A 30 10.518 3.075 -8.116 1.00 0.00 C ATOM 458 NZ LYS A 30 9.897 3.636 -9.348 1.00 0.00 N ATOM 0 H LYS A 30 12.215 4.434 -3.513 1.00 0.00 H new ATOM 0 HA LYS A 30 11.130 1.819 -3.296 1.00 0.00 H new ATOM 0 HB2 LYS A 30 10.108 3.705 -4.557 1.00 0.00 H new ATOM 0 HB3 LYS A 30 11.450 3.678 -5.685 1.00 0.00 H new ATOM 0 HG2 LYS A 30 10.815 1.242 -6.181 1.00 0.00 H new ATOM 0 HG3 LYS A 30 9.348 1.531 -5.268 1.00 0.00 H new ATOM 0 HD2 LYS A 30 8.792 1.924 -7.561 1.00 0.00 H new ATOM 0 HD3 LYS A 30 8.873 3.502 -6.803 1.00 0.00 H new ATOM 0 HE2 LYS A 30 11.172 3.822 -7.666 1.00 0.00 H new ATOM 0 HE3 LYS A 30 11.143 2.222 -8.381 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 10.643 3.920 -10.015 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 9.293 2.915 -9.791 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 9.321 4.465 -9.100 1.00 0.00 H new ATOM 472 N GLU A 31 13.866 2.215 -5.087 1.00 0.00 N ATOM 473 CA GLU A 31 14.961 1.505 -5.734 1.00 0.00 C ATOM 474 C GLU A 31 15.676 0.593 -4.742 1.00 0.00 C ATOM 475 O GLU A 31 15.997 -0.552 -5.060 1.00 0.00 O ATOM 476 CB GLU A 31 15.952 2.500 -6.343 1.00 0.00 C ATOM 477 CG GLU A 31 17.070 1.841 -7.134 1.00 0.00 C ATOM 478 CD GLU A 31 18.009 2.849 -7.766 1.00 0.00 C ATOM 479 OE1 GLU A 31 18.993 3.240 -7.104 1.00 0.00 O ATOM 480 OE2 GLU A 31 17.759 3.249 -8.923 1.00 0.00 O ATOM 0 H GLU A 31 13.987 3.227 -5.044 1.00 0.00 H new ATOM 0 HA GLU A 31 14.544 0.888 -6.530 1.00 0.00 H new ATOM 0 HB2 GLU A 31 15.411 3.184 -6.996 1.00 0.00 H new ATOM 0 HB3 GLU A 31 16.388 3.100 -5.544 1.00 0.00 H new ATOM 0 HG2 GLU A 31 17.638 1.184 -6.475 1.00 0.00 H new ATOM 0 HG3 GLU A 31 16.638 1.214 -7.914 1.00 0.00 H new ATOM 487 N GLU A 32 15.921 1.106 -3.541 1.00 0.00 N ATOM 488 CA GLU A 32 16.598 0.336 -2.503 1.00 0.00 C ATOM 489 C GLU A 32 15.768 -0.877 -2.092 1.00 0.00 C ATOM 490 O GLU A 32 16.295 -1.981 -1.949 1.00 0.00 O ATOM 491 CB GLU A 32 16.873 1.216 -1.281 1.00 0.00 C ATOM 492 CG GLU A 32 17.812 2.378 -1.562 1.00 0.00 C ATOM 493 CD GLU A 32 19.186 1.924 -2.015 1.00 0.00 C ATOM 494 OE1 GLU A 32 20.052 1.692 -1.145 1.00 0.00 O ATOM 495 OE2 GLU A 32 19.397 1.799 -3.240 1.00 0.00 O ATOM 0 H GLU A 32 15.661 2.052 -3.262 1.00 0.00 H new ATOM 0 HA GLU A 32 17.546 -0.016 -2.910 1.00 0.00 H new ATOM 0 HB2 GLU A 32 15.927 1.607 -0.906 1.00 0.00 H new ATOM 0 HB3 GLU A 32 17.299 0.600 -0.489 1.00 0.00 H new ATOM 0 HG2 GLU A 32 17.374 3.017 -2.329 1.00 0.00 H new ATOM 0 HG3 GLU A 32 17.913 2.984 -0.662 1.00 0.00 H new ATOM 502 N ARG A 33 14.469 -0.665 -1.905 1.00 0.00 N ATOM 503 CA ARG A 33 13.566 -1.739 -1.503 1.00 0.00 C ATOM 504 C ARG A 33 13.516 -2.849 -2.552 1.00 0.00 C ATOM 505 O ARG A 33 13.767 -4.016 -2.246 1.00 0.00 O ATOM 506 CB ARG A 33 12.161 -1.182 -1.263 1.00 0.00 C ATOM 507 CG ARG A 33 11.131 -2.245 -0.917 1.00 0.00 C ATOM 508 CD ARG A 33 9.756 -1.636 -0.697 1.00 0.00 C ATOM 509 NE ARG A 33 8.729 -2.656 -0.505 1.00 0.00 N ATOM 510 CZ ARG A 33 7.425 -2.403 -0.533 1.00 0.00 C ATOM 511 NH1 ARG A 33 6.989 -1.167 -0.744 1.00 0.00 N ATOM 512 NH2 ARG A 33 6.553 -3.385 -0.353 1.00 0.00 N ATOM 0 H ARG A 33 14.017 0.242 -2.025 1.00 0.00 H new ATOM 0 HA ARG A 33 13.948 -2.169 -0.577 1.00 0.00 H new ATOM 0 HB2 ARG A 33 12.203 -0.453 -0.454 1.00 0.00 H new ATOM 0 HB3 ARG A 33 11.834 -0.649 -2.156 1.00 0.00 H new ATOM 0 HG2 ARG A 33 11.081 -2.980 -1.721 1.00 0.00 H new ATOM 0 HG3 ARG A 33 11.443 -2.777 -0.018 1.00 0.00 H new ATOM 0 HD2 ARG A 33 9.785 -0.982 0.175 1.00 0.00 H new ATOM 0 HD3 ARG A 33 9.494 -1.015 -1.553 1.00 0.00 H new ATOM 0 HE ARG A 33 9.030 -3.617 -0.340 1.00 0.00 H new ATOM 0 HH11 ARG A 33 7.656 -0.408 -0.885 1.00 0.00 H new ATOM 0 HH12 ARG A 33 5.987 -0.976 -0.765 1.00 0.00 H new ATOM 0 HH21 ARG A 33 6.883 -4.337 -0.193 1.00 0.00 H new ATOM 0 HH22 ARG A 33 5.552 -3.189 -0.375 1.00 0.00 H new ATOM 526 N ASP A 34 13.189 -2.479 -3.786 1.00 0.00 N ATOM 527 CA ASP A 34 13.094 -3.442 -4.880 1.00 0.00 C ATOM 528 C ASP A 34 14.400 -4.212 -5.060 1.00 0.00 C ATOM 529 O ASP A 34 14.401 -5.442 -5.108 1.00 0.00 O ATOM 530 CB ASP A 34 12.729 -2.732 -6.184 1.00 0.00 C ATOM 531 CG ASP A 34 12.549 -3.699 -7.338 1.00 0.00 C ATOM 532 OD1 ASP A 34 13.562 -4.061 -7.973 1.00 0.00 O ATOM 533 OD2 ASP A 34 11.396 -4.096 -7.605 1.00 0.00 O ATOM 0 H ASP A 34 12.985 -1.517 -4.055 1.00 0.00 H new ATOM 0 HA ASP A 34 12.310 -4.155 -4.625 1.00 0.00 H new ATOM 0 HB2 ASP A 34 11.809 -2.166 -6.041 1.00 0.00 H new ATOM 0 HB3 ASP A 34 13.510 -2.013 -6.434 1.00 0.00 H new ATOM 538 N THR A 35 15.506 -3.481 -5.163 1.00 0.00 N ATOM 539 CA THR A 35 16.817 -4.097 -5.343 1.00 0.00 C ATOM 540 C THR A 35 17.093 -5.134 -4.261 1.00 0.00 C ATOM 541 O THR A 35 17.566 -6.235 -4.548 1.00 0.00 O ATOM 542 CB THR A 35 17.941 -3.043 -5.329 1.00 0.00 C ATOM 543 OG1 THR A 35 17.724 -2.082 -6.370 1.00 0.00 O ATOM 544 CG2 THR A 35 19.304 -3.696 -5.517 1.00 0.00 C ATOM 0 H THR A 35 15.521 -2.462 -5.125 1.00 0.00 H new ATOM 0 HA THR A 35 16.803 -4.588 -6.316 1.00 0.00 H new ATOM 0 HB THR A 35 17.925 -2.544 -4.360 1.00 0.00 H new ATOM 0 HG1 THR A 35 17.161 -1.355 -6.032 1.00 0.00 H new ATOM 0 HG21 THR A 35 20.079 -2.930 -5.503 1.00 0.00 H new ATOM 0 HG22 THR A 35 19.481 -4.407 -4.710 1.00 0.00 H new ATOM 0 HG23 THR A 35 19.328 -4.219 -6.473 1.00 0.00 H new ATOM 552 N CYS A 36 16.790 -4.778 -3.016 1.00 0.00 N ATOM 553 CA CYS A 36 17.009 -5.680 -1.891 1.00 0.00 C ATOM 554 C CYS A 36 16.230 -6.980 -2.073 1.00 0.00 C ATOM 555 O CYS A 36 16.787 -8.069 -1.939 1.00 0.00 O ATOM 556 CB CYS A 36 16.600 -5.004 -0.581 1.00 0.00 C ATOM 557 SG CYS A 36 16.854 -6.030 0.885 1.00 0.00 S ATOM 0 H CYS A 36 16.393 -3.873 -2.762 1.00 0.00 H new ATOM 0 HA CYS A 36 18.072 -5.919 -1.852 1.00 0.00 H new ATOM 0 HB2 CYS A 36 17.167 -4.080 -0.468 1.00 0.00 H new ATOM 0 HB3 CYS A 36 15.548 -4.727 -0.640 1.00 0.00 H new ATOM 0 HG CYS A 36 16.372 -5.423 1.929 1.00 0.00 H new ATOM 563 N ILE A 37 14.943 -6.857 -2.382 1.00 0.00 N ATOM 564 CA ILE A 37 14.088 -8.024 -2.580 1.00 0.00 C ATOM 565 C ILE A 37 14.446 -8.757 -3.873 1.00 0.00 C ATOM 566 O ILE A 37 14.079 -9.916 -4.064 1.00 0.00 O ATOM 567 CB ILE A 37 12.597 -7.623 -2.618 1.00 0.00 C ATOM 568 CG1 ILE A 37 12.237 -6.810 -1.371 1.00 0.00 C ATOM 569 CG2 ILE A 37 11.712 -8.858 -2.725 1.00 0.00 C ATOM 570 CD1 ILE A 37 10.825 -6.264 -1.385 1.00 0.00 C ATOM 0 H ILE A 37 14.469 -5.962 -2.501 1.00 0.00 H new ATOM 0 HA ILE A 37 14.256 -8.691 -1.734 1.00 0.00 H new ATOM 0 HB ILE A 37 12.426 -7.004 -3.499 1.00 0.00 H new ATOM 0 HG12 ILE A 37 12.365 -7.438 -0.489 1.00 0.00 H new ATOM 0 HG13 ILE A 37 12.937 -5.980 -1.275 1.00 0.00 H new ATOM 0 HG21 ILE A 37 10.665 -8.555 -2.750 1.00 0.00 H new ATOM 0 HG22 ILE A 37 11.955 -9.401 -3.638 1.00 0.00 H new ATOM 0 HG23 ILE A 37 11.882 -9.503 -1.863 1.00 0.00 H new ATOM 0 HD11 ILE A 37 10.644 -5.700 -0.470 1.00 0.00 H new ATOM 0 HD12 ILE A 37 10.697 -5.609 -2.247 1.00 0.00 H new ATOM 0 HD13 ILE A 37 10.116 -7.090 -1.449 1.00 0.00 H new ATOM 582 N LEU A 38 15.176 -8.078 -4.751 1.00 0.00 N ATOM 583 CA LEU A 38 15.574 -8.665 -6.027 1.00 0.00 C ATOM 584 C LEU A 38 16.720 -9.658 -5.843 1.00 0.00 C ATOM 585 O LEU A 38 16.665 -10.782 -6.342 1.00 0.00 O ATOM 586 CB LEU A 38 15.987 -7.561 -7.010 1.00 0.00 C ATOM 587 CG LEU A 38 15.756 -7.869 -8.496 1.00 0.00 C ATOM 588 CD1 LEU A 38 16.580 -9.068 -8.941 1.00 0.00 C ATOM 589 CD2 LEU A 38 14.279 -8.108 -8.771 1.00 0.00 C ATOM 0 H LEU A 38 15.504 -7.123 -4.604 1.00 0.00 H new ATOM 0 HA LEU A 38 14.718 -9.205 -6.433 1.00 0.00 H new ATOM 0 HB2 LEU A 38 15.440 -6.653 -6.757 1.00 0.00 H new ATOM 0 HB3 LEU A 38 17.046 -7.347 -6.863 1.00 0.00 H new ATOM 0 HG LEU A 38 16.081 -7.002 -9.072 1.00 0.00 H new ATOM 0 HD11 LEU A 38 16.397 -9.263 -9.998 1.00 0.00 H new ATOM 0 HD12 LEU A 38 17.639 -8.858 -8.789 1.00 0.00 H new ATOM 0 HD13 LEU A 38 16.296 -9.942 -8.356 1.00 0.00 H new ATOM 0 HD21 LEU A 38 14.136 -8.325 -9.830 1.00 0.00 H new ATOM 0 HD22 LEU A 38 13.931 -8.953 -8.178 1.00 0.00 H new ATOM 0 HD23 LEU A 38 13.710 -7.218 -8.503 1.00 0.00 H new ATOM 601 N PHE A 39 17.756 -9.238 -5.123 1.00 0.00 N ATOM 602 CA PHE A 39 18.919 -10.091 -4.889 1.00 0.00 C ATOM 603 C PHE A 39 18.717 -11.007 -3.683 1.00 0.00 C ATOM 604 O PHE A 39 19.385 -12.035 -3.561 1.00 0.00 O ATOM 605 CB PHE A 39 20.172 -9.236 -4.691 1.00 0.00 C ATOM 606 CG PHE A 39 20.594 -8.497 -5.929 1.00 0.00 C ATOM 607 CD1 PHE A 39 21.370 -9.122 -6.891 1.00 0.00 C ATOM 608 CD2 PHE A 39 20.214 -7.180 -6.132 1.00 0.00 C ATOM 609 CE1 PHE A 39 21.760 -8.448 -8.033 1.00 0.00 C ATOM 610 CE2 PHE A 39 20.600 -6.501 -7.271 1.00 0.00 C ATOM 611 CZ PHE A 39 21.374 -7.135 -8.223 1.00 0.00 C ATOM 0 H PHE A 39 17.815 -8.315 -4.692 1.00 0.00 H new ATOM 0 HA PHE A 39 19.046 -10.721 -5.769 1.00 0.00 H new ATOM 0 HB2 PHE A 39 19.989 -8.517 -3.893 1.00 0.00 H new ATOM 0 HB3 PHE A 39 20.991 -9.876 -4.362 1.00 0.00 H new ATOM 0 HD1 PHE A 39 21.674 -10.148 -6.747 1.00 0.00 H new ATOM 0 HD2 PHE A 39 19.609 -6.679 -5.391 1.00 0.00 H new ATOM 0 HE1 PHE A 39 22.365 -8.947 -8.775 1.00 0.00 H new ATOM 0 HE2 PHE A 39 20.297 -5.475 -7.417 1.00 0.00 H new ATOM 0 HZ PHE A 39 21.677 -6.606 -9.114 1.00 0.00 H new ATOM 621 N ASN A 40 17.800 -10.636 -2.795 1.00 0.00 N ATOM 622 CA ASN A 40 17.531 -11.437 -1.603 1.00 0.00 C ATOM 623 C ASN A 40 16.218 -12.204 -1.735 1.00 0.00 C ATOM 624 O ASN A 40 16.209 -13.435 -1.758 1.00 0.00 O ATOM 625 CB ASN A 40 17.495 -10.548 -0.359 1.00 0.00 C ATOM 626 CG ASN A 40 18.808 -9.825 -0.129 1.00 0.00 C ATOM 627 OD1 ASN A 40 19.874 -10.319 -0.495 1.00 0.00 O ATOM 628 ND2 ASN A 40 18.736 -8.649 0.483 1.00 0.00 N ATOM 0 H ASN A 40 17.233 -9.792 -2.876 1.00 0.00 H new ATOM 0 HA ASN A 40 18.339 -12.161 -1.500 1.00 0.00 H new ATOM 0 HB2 ASN A 40 16.693 -9.817 -0.461 1.00 0.00 H new ATOM 0 HB3 ASN A 40 17.261 -11.158 0.514 1.00 0.00 H new ATOM 0 HD21 ASN A 40 19.587 -8.117 0.667 1.00 0.00 H new ATOM 0 HD22 ASN A 40 17.830 -8.278 0.769 1.00 0.00 H new ATOM 635 N GLY A 41 15.114 -11.471 -1.820 1.00 0.00 N ATOM 636 CA GLY A 41 13.813 -12.104 -1.948 1.00 0.00 C ATOM 637 C GLY A 41 12.856 -11.692 -0.846 1.00 0.00 C ATOM 638 O GLY A 41 13.237 -10.977 0.080 1.00 0.00 O ATOM 0 H GLY A 41 15.095 -10.451 -1.803 1.00 0.00 H new ATOM 0 HA2 GLY A 41 13.381 -11.847 -2.915 1.00 0.00 H new ATOM 0 HA3 GLY A 41 13.936 -13.187 -1.932 1.00 0.00 H new ATOM 642 N GLN A 42 11.610 -12.145 -0.949 1.00 0.00 N ATOM 643 CA GLN A 42 10.593 -11.822 0.045 1.00 0.00 C ATOM 644 C GLN A 42 10.835 -12.599 1.336 1.00 0.00 C ATOM 645 O GLN A 42 10.253 -12.293 2.378 1.00 0.00 O ATOM 646 CB GLN A 42 9.198 -12.137 -0.505 1.00 0.00 C ATOM 647 CG GLN A 42 8.067 -11.707 0.416 1.00 0.00 C ATOM 648 CD GLN A 42 6.694 -12.039 -0.142 1.00 0.00 C ATOM 649 OE1 GLN A 42 5.722 -11.327 0.111 1.00 0.00 O ATOM 650 NE2 GLN A 42 6.606 -13.128 -0.899 1.00 0.00 N ATOM 0 H GLN A 42 11.281 -12.737 -1.711 1.00 0.00 H new ATOM 0 HA GLN A 42 10.655 -10.757 0.266 1.00 0.00 H new ATOM 0 HB2 GLN A 42 9.077 -11.643 -1.469 1.00 0.00 H new ATOM 0 HB3 GLN A 42 9.121 -13.209 -0.684 1.00 0.00 H new ATOM 0 HG2 GLN A 42 8.188 -12.194 1.384 1.00 0.00 H new ATOM 0 HG3 GLN A 42 8.134 -10.633 0.589 1.00 0.00 H new ATOM 0 HE21 GLN A 42 7.437 -13.690 -1.083 1.00 0.00 H new ATOM 0 HE22 GLN A 42 5.707 -13.402 -1.296 1.00 0.00 H new ATOM 659 N ASP A 43 11.706 -13.601 1.261 1.00 0.00 N ATOM 660 CA ASP A 43 12.031 -14.424 2.419 1.00 0.00 C ATOM 661 C ASP A 43 13.530 -14.697 2.492 1.00 0.00 C ATOM 662 O ASP A 43 14.061 -15.519 1.747 1.00 0.00 O ATOM 663 CB ASP A 43 11.255 -15.743 2.370 1.00 0.00 C ATOM 664 CG ASP A 43 11.418 -16.463 1.046 1.00 0.00 C ATOM 665 OD1 ASP A 43 10.675 -16.136 0.097 1.00 0.00 O ATOM 666 OD2 ASP A 43 12.287 -17.356 0.958 1.00 0.00 O ATOM 0 H ASP A 43 12.200 -13.862 0.408 1.00 0.00 H new ATOM 0 HA ASP A 43 11.740 -13.876 3.315 1.00 0.00 H new ATOM 0 HB2 ASP A 43 11.596 -16.392 3.177 1.00 0.00 H new ATOM 0 HB3 ASP A 43 10.197 -15.545 2.545 1.00 0.00 H new ATOM 671 N SER A 44 14.206 -13.991 3.393 1.00 0.00 N ATOM 672 CA SER A 44 15.646 -14.149 3.572 1.00 0.00 C ATOM 673 C SER A 44 16.110 -13.440 4.839 1.00 0.00 C ATOM 674 O SER A 44 16.739 -14.044 5.708 1.00 0.00 O ATOM 675 CB SER A 44 16.397 -13.593 2.360 1.00 0.00 C ATOM 676 OG SER A 44 17.797 -13.749 2.510 1.00 0.00 O ATOM 0 H SER A 44 13.779 -13.302 4.012 1.00 0.00 H new ATOM 0 HA SER A 44 15.863 -15.213 3.667 1.00 0.00 H new ATOM 0 HB2 SER A 44 16.066 -14.106 1.457 1.00 0.00 H new ATOM 0 HB3 SER A 44 16.157 -12.537 2.233 1.00 0.00 H new ATOM 0 HG SER A 44 18.253 -13.387 1.722 1.00 0.00 H new ATOM 682 N GLU A 45 15.793 -12.154 4.934 1.00 0.00 N ATOM 683 CA GLU A 45 16.171 -11.351 6.091 1.00 0.00 C ATOM 684 C GLU A 45 15.014 -10.459 6.525 1.00 0.00 C ATOM 685 O GLU A 45 15.205 -9.495 7.266 1.00 0.00 O ATOM 686 CB GLU A 45 17.398 -10.499 5.766 1.00 0.00 C ATOM 687 CG GLU A 45 18.619 -11.314 5.373 1.00 0.00 C ATOM 688 CD GLU A 45 19.829 -10.448 5.080 1.00 0.00 C ATOM 689 OE1 GLU A 45 19.970 -9.996 3.925 1.00 0.00 O ATOM 690 OE2 GLU A 45 20.636 -10.223 6.007 1.00 0.00 O ATOM 0 H GLU A 45 15.273 -11.643 4.221 1.00 0.00 H new ATOM 0 HA GLU A 45 16.417 -12.025 6.912 1.00 0.00 H new ATOM 0 HB2 GLU A 45 17.151 -9.816 4.953 1.00 0.00 H new ATOM 0 HB3 GLU A 45 17.644 -9.886 6.633 1.00 0.00 H new ATOM 0 HG2 GLU A 45 18.861 -12.010 6.177 1.00 0.00 H new ATOM 0 HG3 GLU A 45 18.384 -11.913 4.493 1.00 0.00 H new ATOM 697 N LYS A 46 13.813 -10.792 6.054 1.00 0.00 N ATOM 698 CA LYS A 46 12.614 -10.031 6.384 1.00 0.00 C ATOM 699 C LYS A 46 12.733 -8.591 5.902 1.00 0.00 C ATOM 700 O LYS A 46 13.218 -7.718 6.623 1.00 0.00 O ATOM 701 CB LYS A 46 12.346 -10.062 7.889 1.00 0.00 C ATOM 702 CG LYS A 46 11.886 -11.421 8.397 1.00 0.00 C ATOM 703 CD LYS A 46 13.042 -12.402 8.509 1.00 0.00 C ATOM 704 CE LYS A 46 12.570 -13.771 8.970 1.00 0.00 C ATOM 705 NZ LYS A 46 13.699 -14.735 9.091 1.00 0.00 N ATOM 0 H LYS A 46 13.647 -11.589 5.439 1.00 0.00 H new ATOM 0 HA LYS A 46 11.773 -10.499 5.872 1.00 0.00 H new ATOM 0 HB2 LYS A 46 13.255 -9.774 8.418 1.00 0.00 H new ATOM 0 HB3 LYS A 46 11.588 -9.317 8.130 1.00 0.00 H new ATOM 0 HG2 LYS A 46 11.413 -11.304 9.372 1.00 0.00 H new ATOM 0 HG3 LYS A 46 11.131 -11.825 7.723 1.00 0.00 H new ATOM 0 HD2 LYS A 46 13.537 -12.494 7.542 1.00 0.00 H new ATOM 0 HD3 LYS A 46 13.781 -12.016 9.211 1.00 0.00 H new ATOM 0 HE2 LYS A 46 12.068 -13.677 9.933 1.00 0.00 H new ATOM 0 HE3 LYS A 46 11.835 -14.159 8.264 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 13.336 -15.657 9.408 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 14.163 -14.845 8.166 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 14.388 -14.378 9.783 1.00 0.00 H new ATOM 719 N CYS A 47 12.292 -8.356 4.671 1.00 0.00 N ATOM 720 CA CYS A 47 12.341 -7.024 4.077 1.00 0.00 C ATOM 721 C CYS A 47 11.161 -6.175 4.540 1.00 0.00 C ATOM 722 O CYS A 47 10.894 -5.110 3.983 1.00 0.00 O ATOM 723 CB CYS A 47 12.345 -7.128 2.551 1.00 0.00 C ATOM 724 SG CYS A 47 10.892 -7.958 1.864 1.00 0.00 S ATOM 0 H CYS A 47 11.895 -9.073 4.063 1.00 0.00 H new ATOM 0 HA CYS A 47 13.260 -6.539 4.405 1.00 0.00 H new ATOM 0 HB2 CYS A 47 12.411 -6.125 2.129 1.00 0.00 H new ATOM 0 HB3 CYS A 47 13.240 -7.665 2.236 1.00 0.00 H new ATOM 0 HG CYS A 47 9.815 -7.352 2.267 1.00 0.00 H new ATOM 730 N LYS A 48 10.460 -6.652 5.566 1.00 0.00 N ATOM 731 CA LYS A 48 9.308 -5.939 6.110 1.00 0.00 C ATOM 732 C LYS A 48 9.705 -4.545 6.583 1.00 0.00 C ATOM 733 O LYS A 48 8.871 -3.643 6.660 1.00 0.00 O ATOM 734 CB LYS A 48 8.696 -6.732 7.265 1.00 0.00 C ATOM 735 CG LYS A 48 7.453 -6.086 7.859 1.00 0.00 C ATOM 736 CD LYS A 48 6.898 -6.893 9.024 1.00 0.00 C ATOM 737 CE LYS A 48 6.061 -8.073 8.548 1.00 0.00 C ATOM 738 NZ LYS A 48 6.879 -9.098 7.841 1.00 0.00 N ATOM 0 H LYS A 48 10.671 -7.531 6.038 1.00 0.00 H new ATOM 0 HA LYS A 48 8.566 -5.833 5.318 1.00 0.00 H new ATOM 0 HB2 LYS A 48 8.442 -7.732 6.913 1.00 0.00 H new ATOM 0 HB3 LYS A 48 9.444 -6.850 8.049 1.00 0.00 H new ATOM 0 HG2 LYS A 48 7.694 -5.078 8.197 1.00 0.00 H new ATOM 0 HG3 LYS A 48 6.689 -5.990 7.087 1.00 0.00 H new ATOM 0 HD2 LYS A 48 7.721 -7.256 9.639 1.00 0.00 H new ATOM 0 HD3 LYS A 48 6.289 -6.247 9.656 1.00 0.00 H new ATOM 0 HE2 LYS A 48 5.566 -8.533 9.403 1.00 0.00 H new ATOM 0 HE3 LYS A 48 5.277 -7.714 7.881 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 6.445 -10.035 7.966 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 6.922 -8.869 6.827 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 7.841 -9.106 8.235 1.00 0.00 H new ATOM 752 N GLU A 49 10.985 -4.375 6.901 1.00 0.00 N ATOM 753 CA GLU A 49 11.496 -3.094 7.363 1.00 0.00 C ATOM 754 C GLU A 49 11.284 -2.014 6.308 1.00 0.00 C ATOM 755 O GLU A 49 10.870 -0.898 6.623 1.00 0.00 O ATOM 756 CB GLU A 49 12.982 -3.215 7.699 1.00 0.00 C ATOM 757 CG GLU A 49 13.277 -4.234 8.789 1.00 0.00 C ATOM 758 CD GLU A 49 12.670 -3.851 10.124 1.00 0.00 C ATOM 759 OE1 GLU A 49 11.491 -4.192 10.362 1.00 0.00 O ATOM 760 OE2 GLU A 49 13.373 -3.210 10.934 1.00 0.00 O ATOM 0 H GLU A 49 11.687 -5.113 6.846 1.00 0.00 H new ATOM 0 HA GLU A 49 10.948 -2.808 8.261 1.00 0.00 H new ATOM 0 HB2 GLU A 49 13.529 -3.491 6.797 1.00 0.00 H new ATOM 0 HB3 GLU A 49 13.356 -2.240 8.013 1.00 0.00 H new ATOM 0 HG2 GLU A 49 12.892 -5.208 8.485 1.00 0.00 H new ATOM 0 HG3 GLU A 49 14.356 -4.339 8.901 1.00 0.00 H new ATOM 767 N PHE A 50 11.567 -2.353 5.053 1.00 0.00 N ATOM 768 CA PHE A 50 11.406 -1.412 3.950 1.00 0.00 C ATOM 769 C PHE A 50 9.937 -1.060 3.739 1.00 0.00 C ATOM 770 O PHE A 50 9.607 0.061 3.352 1.00 0.00 O ATOM 771 CB PHE A 50 11.991 -1.994 2.663 1.00 0.00 C ATOM 772 CG PHE A 50 13.457 -2.305 2.756 1.00 0.00 C ATOM 773 CD1 PHE A 50 14.403 -1.326 2.498 1.00 0.00 C ATOM 774 CD2 PHE A 50 13.888 -3.575 3.102 1.00 0.00 C ATOM 775 CE1 PHE A 50 15.754 -1.609 2.583 1.00 0.00 C ATOM 776 CE2 PHE A 50 15.237 -3.864 3.189 1.00 0.00 C ATOM 777 CZ PHE A 50 16.170 -2.880 2.929 1.00 0.00 C ATOM 0 H PHE A 50 11.909 -3.273 4.775 1.00 0.00 H new ATOM 0 HA PHE A 50 11.945 -0.500 4.207 1.00 0.00 H new ATOM 0 HB2 PHE A 50 11.450 -2.905 2.408 1.00 0.00 H new ATOM 0 HB3 PHE A 50 11.829 -1.288 1.848 1.00 0.00 H new ATOM 0 HD1 PHE A 50 14.082 -0.331 2.228 1.00 0.00 H new ATOM 0 HD2 PHE A 50 13.162 -4.348 3.306 1.00 0.00 H new ATOM 0 HE1 PHE A 50 16.482 -0.838 2.379 1.00 0.00 H new ATOM 0 HE2 PHE A 50 15.561 -4.858 3.460 1.00 0.00 H new ATOM 0 HZ PHE A 50 17.224 -3.104 2.996 1.00 0.00 H new ATOM 787 N ILE A 51 9.058 -2.025 3.994 1.00 0.00 N ATOM 788 CA ILE A 51 7.624 -1.815 3.828 1.00 0.00 C ATOM 789 C ILE A 51 7.079 -0.866 4.891 1.00 0.00 C ATOM 790 O ILE A 51 6.515 0.181 4.571 1.00 0.00 O ATOM 791 CB ILE A 51 6.849 -3.145 3.890 1.00 0.00 C ATOM 792 CG1 ILE A 51 7.388 -4.122 2.841 1.00 0.00 C ATOM 793 CG2 ILE A 51 5.361 -2.899 3.682 1.00 0.00 C ATOM 794 CD1 ILE A 51 6.795 -5.512 2.936 1.00 0.00 C ATOM 0 H ILE A 51 9.313 -2.959 4.316 1.00 0.00 H new ATOM 0 HA ILE A 51 7.482 -1.369 2.844 1.00 0.00 H new ATOM 0 HB ILE A 51 6.989 -3.588 4.876 1.00 0.00 H new ATOM 0 HG12 ILE A 51 7.189 -3.720 1.848 1.00 0.00 H new ATOM 0 HG13 ILE A 51 8.471 -4.191 2.946 1.00 0.00 H new ATOM 0 HG21 ILE A 51 4.825 -3.847 3.728 1.00 0.00 H new ATOM 0 HG22 ILE A 51 4.990 -2.234 4.462 1.00 0.00 H new ATOM 0 HG23 ILE A 51 5.201 -2.439 2.707 1.00 0.00 H new ATOM 0 HD11 ILE A 51 7.226 -6.145 2.161 1.00 0.00 H new ATOM 0 HD12 ILE A 51 7.016 -5.936 3.915 1.00 0.00 H new ATOM 0 HD13 ILE A 51 5.715 -5.457 2.800 1.00 0.00 H new ATOM 806 N GLU A 52 7.250 -1.238 6.157 1.00 0.00 N ATOM 807 CA GLU A 52 6.775 -0.418 7.267 1.00 0.00 C ATOM 808 C GLU A 52 7.391 0.977 7.212 1.00 0.00 C ATOM 809 O GLU A 52 6.751 1.964 7.577 1.00 0.00 O ATOM 810 CB GLU A 52 7.111 -1.085 8.604 1.00 0.00 C ATOM 811 CG GLU A 52 6.520 -2.478 8.754 1.00 0.00 C ATOM 812 CD GLU A 52 5.005 -2.476 8.714 1.00 0.00 C ATOM 813 OE1 GLU A 52 4.440 -2.580 7.605 1.00 0.00 O ATOM 814 OE2 GLU A 52 4.383 -2.370 9.791 1.00 0.00 O ATOM 0 H GLU A 52 7.714 -2.102 6.439 1.00 0.00 H new ATOM 0 HA GLU A 52 5.693 -0.323 7.180 1.00 0.00 H new ATOM 0 HB2 GLU A 52 8.194 -1.146 8.708 1.00 0.00 H new ATOM 0 HB3 GLU A 52 6.747 -0.456 9.416 1.00 0.00 H new ATOM 0 HG2 GLU A 52 6.900 -3.117 7.957 1.00 0.00 H new ATOM 0 HG3 GLU A 52 6.854 -2.911 9.697 1.00 0.00 H new ATOM 821 N LYS A 53 8.636 1.048 6.753 1.00 0.00 N ATOM 822 CA LYS A 53 9.340 2.320 6.644 1.00 0.00 C ATOM 823 C LYS A 53 8.686 3.204 5.591 1.00 0.00 C ATOM 824 O LYS A 53 8.408 4.377 5.835 1.00 0.00 O ATOM 825 CB LYS A 53 10.808 2.080 6.288 1.00 0.00 C ATOM 826 CG LYS A 53 11.631 3.355 6.197 1.00 0.00 C ATOM 827 CD LYS A 53 11.800 4.012 7.559 1.00 0.00 C ATOM 828 CE LYS A 53 12.680 3.177 8.476 1.00 0.00 C ATOM 829 NZ LYS A 53 14.023 2.930 7.881 1.00 0.00 N ATOM 0 H LYS A 53 9.178 0.239 6.450 1.00 0.00 H new ATOM 0 HA LYS A 53 9.286 2.828 7.607 1.00 0.00 H new ATOM 0 HB2 LYS A 53 11.252 1.424 7.037 1.00 0.00 H new ATOM 0 HB3 LYS A 53 10.860 1.555 5.334 1.00 0.00 H new ATOM 0 HG2 LYS A 53 12.611 3.127 5.779 1.00 0.00 H new ATOM 0 HG3 LYS A 53 11.147 4.053 5.513 1.00 0.00 H new ATOM 0 HD2 LYS A 53 12.239 5.002 7.434 1.00 0.00 H new ATOM 0 HD3 LYS A 53 10.822 4.152 8.020 1.00 0.00 H new ATOM 0 HE2 LYS A 53 12.795 3.687 9.433 1.00 0.00 H new ATOM 0 HE3 LYS A 53 12.192 2.224 8.679 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 14.667 2.571 8.614 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 13.941 2.228 7.118 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 14.400 3.819 7.494 1.00 0.00 H new ATOM 843 N TYR A 54 8.446 2.630 4.416 1.00 0.00 N ATOM 844 CA TYR A 54 7.817 3.354 3.318 1.00 0.00 C ATOM 845 C TYR A 54 6.467 3.919 3.750 1.00 0.00 C ATOM 846 O TYR A 54 6.250 5.131 3.721 1.00 0.00 O ATOM 847 CB TYR A 54 7.639 2.420 2.116 1.00 0.00 C ATOM 848 CG TYR A 54 6.901 3.039 0.948 1.00 0.00 C ATOM 849 CD1 TYR A 54 5.513 2.983 0.867 1.00 0.00 C ATOM 850 CD2 TYR A 54 7.591 3.673 -0.077 1.00 0.00 C ATOM 851 CE1 TYR A 54 4.837 3.542 -0.200 1.00 0.00 C ATOM 852 CE2 TYR A 54 6.922 4.234 -1.148 1.00 0.00 C ATOM 853 CZ TYR A 54 5.545 4.166 -1.205 1.00 0.00 C ATOM 854 OH TYR A 54 4.876 4.723 -2.271 1.00 0.00 O ATOM 0 H TYR A 54 8.679 1.661 4.200 1.00 0.00 H new ATOM 0 HA TYR A 54 8.461 4.186 3.033 1.00 0.00 H new ATOM 0 HB2 TYR A 54 8.622 2.093 1.777 1.00 0.00 H new ATOM 0 HB3 TYR A 54 7.100 1.529 2.440 1.00 0.00 H new ATOM 0 HD1 TYR A 54 4.955 2.494 1.652 1.00 0.00 H new ATOM 0 HD2 TYR A 54 8.669 3.729 -0.036 1.00 0.00 H new ATOM 0 HE1 TYR A 54 3.759 3.491 -0.247 1.00 0.00 H new ATOM 0 HE2 TYR A 54 7.474 4.723 -1.937 1.00 0.00 H new ATOM 0 HH TYR A 54 3.912 4.716 -2.092 1.00 0.00 H new ATOM 864 N LYS A 55 5.571 3.027 4.155 1.00 0.00 N ATOM 865 CA LYS A 55 4.235 3.416 4.592 1.00 0.00 C ATOM 866 C LYS A 55 4.288 4.542 5.621 1.00 0.00 C ATOM 867 O LYS A 55 3.698 5.603 5.420 1.00 0.00 O ATOM 868 CB LYS A 55 3.513 2.208 5.188 1.00 0.00 C ATOM 869 CG LYS A 55 3.207 1.118 4.173 1.00 0.00 C ATOM 870 CD LYS A 55 2.892 -0.208 4.851 1.00 0.00 C ATOM 871 CE LYS A 55 1.730 -0.083 5.825 1.00 0.00 C ATOM 872 NZ LYS A 55 0.514 0.475 5.170 1.00 0.00 N ATOM 0 H LYS A 55 5.747 2.023 4.190 1.00 0.00 H new ATOM 0 HA LYS A 55 3.690 3.780 3.721 1.00 0.00 H new ATOM 0 HB2 LYS A 55 4.125 1.788 5.986 1.00 0.00 H new ATOM 0 HB3 LYS A 55 2.580 2.541 5.643 1.00 0.00 H new ATOM 0 HG2 LYS A 55 2.361 1.422 3.556 1.00 0.00 H new ATOM 0 HG3 LYS A 55 4.059 0.992 3.505 1.00 0.00 H new ATOM 0 HD2 LYS A 55 2.653 -0.955 4.094 1.00 0.00 H new ATOM 0 HD3 LYS A 55 3.775 -0.563 5.382 1.00 0.00 H new ATOM 0 HE2 LYS A 55 1.500 -1.063 6.243 1.00 0.00 H new ATOM 0 HE3 LYS A 55 2.021 0.558 6.657 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -0.302 0.372 5.807 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 0.664 1.482 4.960 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 0.329 -0.040 4.285 1.00 0.00 H new ATOM 886 N GLU A 56 5.001 4.306 6.717 1.00 0.00 N ATOM 887 CA GLU A 56 5.121 5.295 7.784 1.00 0.00 C ATOM 888 C GLU A 56 5.735 6.597 7.276 1.00 0.00 C ATOM 889 O GLU A 56 5.434 7.674 7.791 1.00 0.00 O ATOM 890 CB GLU A 56 5.964 4.735 8.932 1.00 0.00 C ATOM 891 CG GLU A 56 6.125 5.696 10.099 1.00 0.00 C ATOM 892 CD GLU A 56 4.796 6.101 10.708 1.00 0.00 C ATOM 893 OE1 GLU A 56 4.273 5.340 11.550 1.00 0.00 O ATOM 894 OE2 GLU A 56 4.279 7.178 10.346 1.00 0.00 O ATOM 0 H GLU A 56 5.506 3.437 6.891 1.00 0.00 H new ATOM 0 HA GLU A 56 4.117 5.515 8.146 1.00 0.00 H new ATOM 0 HB2 GLU A 56 5.505 3.814 9.292 1.00 0.00 H new ATOM 0 HB3 GLU A 56 6.951 4.472 8.551 1.00 0.00 H new ATOM 0 HG2 GLU A 56 6.745 5.231 10.865 1.00 0.00 H new ATOM 0 HG3 GLU A 56 6.652 6.588 9.761 1.00 0.00 H new ATOM 901 N CYS A 57 6.594 6.495 6.268 1.00 0.00 N ATOM 902 CA CYS A 57 7.249 7.670 5.708 1.00 0.00 C ATOM 903 C CYS A 57 6.375 8.342 4.654 1.00 0.00 C ATOM 904 O CYS A 57 6.636 9.477 4.252 1.00 0.00 O ATOM 905 CB CYS A 57 8.597 7.284 5.095 1.00 0.00 C ATOM 906 SG CYS A 57 9.545 8.682 4.451 1.00 0.00 S ATOM 0 H CYS A 57 6.852 5.614 5.824 1.00 0.00 H new ATOM 0 HA CYS A 57 7.412 8.379 6.520 1.00 0.00 H new ATOM 0 HB2 CYS A 57 9.194 6.772 5.850 1.00 0.00 H new ATOM 0 HB3 CYS A 57 8.426 6.572 4.287 1.00 0.00 H new ATOM 0 HG CYS A 57 8.732 9.563 3.949 1.00 0.00 H new ATOM 912 N MET A 58 5.337 7.641 4.209 1.00 0.00 N ATOM 913 CA MET A 58 4.444 8.175 3.187 1.00 0.00 C ATOM 914 C MET A 58 3.109 8.626 3.773 1.00 0.00 C ATOM 915 O MET A 58 2.381 9.398 3.148 1.00 0.00 O ATOM 916 CB MET A 58 4.214 7.132 2.095 1.00 0.00 C ATOM 917 CG MET A 58 5.465 6.818 1.292 1.00 0.00 C ATOM 918 SD MET A 58 6.169 8.283 0.508 1.00 0.00 S ATOM 919 CE MET A 58 7.589 7.576 -0.325 1.00 0.00 C ATOM 0 H MET A 58 5.094 6.707 4.538 1.00 0.00 H new ATOM 0 HA MET A 58 4.925 9.053 2.756 1.00 0.00 H new ATOM 0 HB2 MET A 58 3.843 6.214 2.551 1.00 0.00 H new ATOM 0 HB3 MET A 58 3.437 7.489 1.419 1.00 0.00 H new ATOM 0 HG2 MET A 58 6.210 6.367 1.948 1.00 0.00 H new ATOM 0 HG3 MET A 58 5.226 6.080 0.527 1.00 0.00 H new ATOM 0 HE1 MET A 58 8.177 8.372 -0.782 1.00 0.00 H new ATOM 0 HE2 MET A 58 8.204 7.039 0.397 1.00 0.00 H new ATOM 0 HE3 MET A 58 7.251 6.886 -1.098 1.00 0.00 H new ATOM 929 N LYS A 59 2.790 8.148 4.970 1.00 0.00 N ATOM 930 CA LYS A 59 1.536 8.513 5.617 1.00 0.00 C ATOM 931 C LYS A 59 1.767 9.554 6.707 1.00 0.00 C ATOM 932 O LYS A 59 0.947 10.452 6.902 1.00 0.00 O ATOM 933 CB LYS A 59 0.849 7.275 6.194 1.00 0.00 C ATOM 934 CG LYS A 59 1.510 6.730 7.447 1.00 0.00 C ATOM 935 CD LYS A 59 1.453 5.213 7.488 1.00 0.00 C ATOM 936 CE LYS A 59 1.750 4.677 8.880 1.00 0.00 C ATOM 937 NZ LYS A 59 1.735 3.190 8.916 1.00 0.00 N ATOM 0 H LYS A 59 3.377 7.512 5.509 1.00 0.00 H new ATOM 0 HA LYS A 59 0.882 8.952 4.863 1.00 0.00 H new ATOM 0 HB2 LYS A 59 -0.189 7.520 6.420 1.00 0.00 H new ATOM 0 HB3 LYS A 59 0.834 6.493 5.434 1.00 0.00 H new ATOM 0 HG2 LYS A 59 2.549 7.058 7.484 1.00 0.00 H new ATOM 0 HG3 LYS A 59 1.015 7.138 8.328 1.00 0.00 H new ATOM 0 HD2 LYS A 59 0.465 4.877 7.172 1.00 0.00 H new ATOM 0 HD3 LYS A 59 2.172 4.802 6.779 1.00 0.00 H new ATOM 0 HE2 LYS A 59 2.725 5.038 9.208 1.00 0.00 H new ATOM 0 HE3 LYS A 59 1.013 5.065 9.583 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 1.942 2.864 9.882 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 0.797 2.845 8.628 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 2.456 2.820 8.264 1.00 0.00 H new ATOM 951 N GLY A 60 2.884 9.428 7.415 1.00 0.00 N ATOM 952 CA GLY A 60 3.203 10.376 8.467 1.00 0.00 C ATOM 953 C GLY A 60 3.591 11.728 7.907 1.00 0.00 C ATOM 954 O GLY A 60 4.771 11.995 7.676 1.00 0.00 O ATOM 0 H GLY A 60 3.573 8.688 7.280 1.00 0.00 H new ATOM 0 HA2 GLY A 60 2.343 10.489 9.127 1.00 0.00 H new ATOM 0 HA3 GLY A 60 4.021 9.985 9.073 1.00 0.00 H new ATOM 958 N TYR A 61 2.593 12.581 7.683 1.00 0.00 N ATOM 959 CA TYR A 61 2.825 13.914 7.133 1.00 0.00 C ATOM 960 C TYR A 61 3.437 13.823 5.740 1.00 0.00 C ATOM 961 O TYR A 61 3.992 14.797 5.230 1.00 0.00 O ATOM 962 CB TYR A 61 3.736 14.727 8.057 1.00 0.00 C ATOM 963 CG TYR A 61 3.167 14.934 9.442 1.00 0.00 C ATOM 964 CD1 TYR A 61 3.394 14.009 10.452 1.00 0.00 C ATOM 965 CD2 TYR A 61 2.404 16.057 9.739 1.00 0.00 C ATOM 966 CE1 TYR A 61 2.876 14.194 11.720 1.00 0.00 C ATOM 967 CE2 TYR A 61 1.883 16.250 11.003 1.00 0.00 C ATOM 968 CZ TYR A 61 2.121 15.316 11.990 1.00 0.00 C ATOM 969 OH TYR A 61 1.604 15.506 13.251 1.00 0.00 O ATOM 0 H TYR A 61 1.613 12.371 7.875 1.00 0.00 H new ATOM 0 HA TYR A 61 1.863 14.421 7.057 1.00 0.00 H new ATOM 0 HB2 TYR A 61 4.698 14.222 8.141 1.00 0.00 H new ATOM 0 HB3 TYR A 61 3.925 15.699 7.602 1.00 0.00 H new ATOM 0 HD1 TYR A 61 3.985 13.130 10.243 1.00 0.00 H new ATOM 0 HD2 TYR A 61 2.216 16.790 8.969 1.00 0.00 H new ATOM 0 HE1 TYR A 61 3.061 13.464 12.494 1.00 0.00 H new ATOM 0 HE2 TYR A 61 1.292 17.128 11.218 1.00 0.00 H new ATOM 0 HH TYR A 61 1.098 16.345 13.274 1.00 0.00 H new ATOM 979 N GLY A 62 3.329 12.647 5.129 1.00 0.00 N ATOM 980 CA GLY A 62 3.871 12.445 3.799 1.00 0.00 C ATOM 981 C GLY A 62 3.039 13.117 2.724 1.00 0.00 C ATOM 982 O GLY A 62 2.723 14.302 2.829 1.00 0.00 O ATOM 0 H GLY A 62 2.874 11.829 5.534 1.00 0.00 H new ATOM 0 HA2 GLY A 62 4.889 12.834 3.762 1.00 0.00 H new ATOM 0 HA3 GLY A 62 3.930 11.376 3.593 1.00 0.00 H new ATOM 986 N PHE A 63 2.681 12.357 1.692 1.00 0.00 N ATOM 987 CA PHE A 63 1.883 12.887 0.589 1.00 0.00 C ATOM 988 C PHE A 63 1.521 11.786 -0.402 1.00 0.00 C ATOM 989 O PHE A 63 0.541 11.899 -1.139 1.00 0.00 O ATOM 990 CB PHE A 63 2.646 14.004 -0.131 1.00 0.00 C ATOM 991 CG PHE A 63 1.862 14.660 -1.234 1.00 0.00 C ATOM 992 CD1 PHE A 63 0.914 15.629 -0.946 1.00 0.00 C ATOM 993 CD2 PHE A 63 2.077 14.312 -2.557 1.00 0.00 C ATOM 994 CE1 PHE A 63 0.193 16.237 -1.958 1.00 0.00 C ATOM 995 CE2 PHE A 63 1.361 14.916 -3.573 1.00 0.00 C ATOM 996 CZ PHE A 63 0.418 15.879 -3.273 1.00 0.00 C ATOM 0 H PHE A 63 2.931 11.373 1.596 1.00 0.00 H new ATOM 0 HA PHE A 63 0.961 13.294 1.006 1.00 0.00 H new ATOM 0 HB2 PHE A 63 2.935 14.762 0.597 1.00 0.00 H new ATOM 0 HB3 PHE A 63 3.566 13.594 -0.546 1.00 0.00 H new ATOM 0 HD1 PHE A 63 0.736 15.913 0.081 1.00 0.00 H new ATOM 0 HD2 PHE A 63 2.813 13.559 -2.798 1.00 0.00 H new ATOM 0 HE1 PHE A 63 -0.544 16.990 -1.720 1.00 0.00 H new ATOM 0 HE2 PHE A 63 1.539 14.635 -4.601 1.00 0.00 H new ATOM 0 HZ PHE A 63 -0.143 16.352 -4.066 1.00 0.00 H new ATOM 1006 N GLU A 64 2.318 10.724 -0.413 1.00 0.00 N ATOM 1007 CA GLU A 64 2.085 9.603 -1.316 1.00 0.00 C ATOM 1008 C GLU A 64 0.691 9.020 -1.101 1.00 0.00 C ATOM 1009 O GLU A 64 -0.242 9.346 -1.834 1.00 0.00 O ATOM 1010 CB GLU A 64 3.159 8.528 -1.119 1.00 0.00 C ATOM 1011 CG GLU A 64 3.181 7.464 -2.207 1.00 0.00 C ATOM 1012 CD GLU A 64 2.022 6.490 -2.107 1.00 0.00 C ATOM 1013 OE1 GLU A 64 2.125 5.525 -1.321 1.00 0.00 O ATOM 1014 OE2 GLU A 64 1.015 6.691 -2.817 1.00 0.00 O ATOM 0 H GLU A 64 3.131 10.615 0.193 1.00 0.00 H new ATOM 0 HA GLU A 64 2.146 9.966 -2.342 1.00 0.00 H new ATOM 0 HB2 GLU A 64 4.136 9.009 -1.077 1.00 0.00 H new ATOM 0 HB3 GLU A 64 3.000 8.044 -0.155 1.00 0.00 H new ATOM 0 HG2 GLU A 64 3.157 7.949 -3.183 1.00 0.00 H new ATOM 0 HG3 GLU A 64 4.119 6.912 -2.148 1.00 0.00 H new ATOM 1021 N VAL A 65 0.554 8.163 -0.091 1.00 0.00 N ATOM 1022 CA VAL A 65 -0.724 7.541 0.221 1.00 0.00 C ATOM 1023 C VAL A 65 -1.812 8.593 0.448 1.00 0.00 C ATOM 1024 O VAL A 65 -1.508 9.754 0.722 1.00 0.00 O ATOM 1025 CB VAL A 65 -0.621 6.638 1.468 1.00 0.00 C ATOM 1026 CG1 VAL A 65 0.161 5.373 1.152 1.00 0.00 C ATOM 1027 CG2 VAL A 65 0.020 7.391 2.624 1.00 0.00 C ATOM 0 H VAL A 65 1.318 7.885 0.525 1.00 0.00 H new ATOM 0 HA VAL A 65 -0.995 6.928 -0.638 1.00 0.00 H new ATOM 0 HB VAL A 65 -1.629 6.350 1.765 1.00 0.00 H new ATOM 0 HG11 VAL A 65 0.222 4.750 2.045 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -0.344 4.822 0.359 1.00 0.00 H new ATOM 0 HG13 VAL A 65 1.166 5.639 0.826 1.00 0.00 H new ATOM 0 HG21 VAL A 65 0.083 6.737 3.494 1.00 0.00 H new ATOM 0 HG22 VAL A 65 1.021 7.713 2.338 1.00 0.00 H new ATOM 0 HG23 VAL A 65 -0.585 8.264 2.870 1.00 0.00 H new