USER MOD reduce.3.24.130724 H: found=0, std=0, add=264, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 261 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 27 SER OG : rot 146:sc= 0.194 USER MOD Set 1.2: A 50 SER OG : rot 180:sc= 1.06 USER MOD Set 1.3: A 52 LYS NZ :NH3+ -153:sc= -3.25! (180deg=-5.28!) USER MOD Set 2.1: A 45 SER OG : rot 78:sc= 0.0619 USER MOD Set 2.2: A 48 LYS NZ :NH3+ 144:sc= -0.592 (180deg=-3.25!) USER MOD Set 3.1: A 22 ASN : amide:sc= 0.195 K(o=0.67,f=-2.8) USER MOD Set 3.2: A 24 HIS : no HE2:sc= 0.473 K(o=0.67,f=-6!) USER MOD Set 3.3: A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 24:sc= 0.0966 USER MOD Single : A 30 GLN : amide:sc= 0.644 K(o=0.64,f=-0.2) USER MOD Single : A 31 THR OG1 : rot 130:sc= 0.0147 USER MOD Single : A 34 ASN : amide:sc= -1.28 K(o=-1.3,f=-9.8!) USER MOD Single : A 35 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0293) USER MOD Single : A 36 CYS SG : rot 180:sc= 0 USER MOD Single : A 39 CYS SG : rot -62:sc= -1.42! USER MOD Single : A 40 LYS NZ :NH3+ 157:sc= 1.25 (180deg=0.109) USER MOD Single : A 44 LYS NZ :NH3+ 145:sc= -0.0729 (180deg=-0.432) USER MOD Single : A 53 HIS : no HE2:sc= -0.0244 X(o=-0.024,f=-0.43) USER MOD Single : A 56 LYS NZ :NH3+ -152:sc= -0.572! (180deg=-2.07) USER MOD ----------------------------------------------------------------- ATOM 294 N SER A 21 -6.100 14.967 12.154 1.00 0.00 N ATOM 295 CA SER A 21 -6.330 14.974 13.549 1.00 0.00 C ATOM 296 C SER A 21 -7.760 14.642 13.862 1.00 0.00 C ATOM 297 O SER A 21 -8.681 15.407 13.594 1.00 0.00 O ATOM 298 CB SER A 21 -5.908 16.254 14.186 1.00 0.00 C ATOM 299 OG SER A 21 -4.537 16.523 13.892 1.00 0.00 O ATOM 0 HA SER A 21 -5.704 14.193 13.982 1.00 0.00 H new ATOM 0 HB2 SER A 21 -6.532 17.071 13.825 1.00 0.00 H new ATOM 0 HB3 SER A 21 -6.052 16.196 15.265 1.00 0.00 H new ATOM 0 HG SER A 21 -4.280 16.052 13.072 1.00 0.00 H new ATOM 305 N ASN A 22 -7.908 13.474 14.353 1.00 0.00 N ATOM 306 CA ASN A 22 -9.183 12.903 14.714 1.00 0.00 C ATOM 307 C ASN A 22 -9.276 12.779 16.236 1.00 0.00 C ATOM 308 O ASN A 22 -8.665 11.873 16.813 1.00 0.00 O ATOM 309 CB ASN A 22 -9.343 11.524 14.061 1.00 0.00 C ATOM 310 CG ASN A 22 -10.696 10.900 14.327 1.00 0.00 C ATOM 311 OD1 ASN A 22 -11.693 11.591 14.472 1.00 0.00 O ATOM 312 ND2 ASN A 22 -10.741 9.586 14.385 1.00 0.00 N ATOM 0 H ASN A 22 -7.123 12.848 14.529 1.00 0.00 H new ATOM 0 HA ASN A 22 -9.983 13.553 14.359 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -9.197 11.618 12.985 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -8.563 10.859 14.432 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -11.629 9.113 14.556 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -9.888 9.040 14.259 1.00 0.00 H new ATOM 319 N PRO A 23 -9.969 13.705 16.912 1.00 0.00 N ATOM 320 CA PRO A 23 -10.129 13.659 18.363 1.00 0.00 C ATOM 321 C PRO A 23 -11.150 12.590 18.777 1.00 0.00 C ATOM 322 O PRO A 23 -12.303 12.615 18.345 1.00 0.00 O ATOM 323 CB PRO A 23 -10.652 15.065 18.719 1.00 0.00 C ATOM 324 CG PRO A 23 -10.557 15.863 17.458 1.00 0.00 C ATOM 325 CD PRO A 23 -10.633 14.874 16.337 1.00 0.00 C ATOM 0 HA PRO A 23 -9.201 13.403 18.874 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -11.680 15.021 19.078 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -10.056 15.515 19.513 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -11.368 16.589 17.394 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -9.623 16.424 17.421 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -11.663 14.659 16.053 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -10.124 15.233 15.442 1.00 0.00 H new ATOM 333 N HIS A 24 -10.735 11.701 19.638 1.00 0.00 N ATOM 334 CA HIS A 24 -11.496 10.539 20.080 1.00 0.00 C ATOM 335 C HIS A 24 -11.071 10.183 21.461 1.00 0.00 C ATOM 336 O HIS A 24 -9.883 10.073 21.766 1.00 0.00 O ATOM 337 CB HIS A 24 -11.195 9.351 19.166 1.00 0.00 C ATOM 338 CG HIS A 24 -12.014 9.217 17.882 1.00 0.00 C ATOM 339 ND1 HIS A 24 -12.773 10.212 17.318 1.00 0.00 N ATOM 340 CD2 HIS A 24 -12.230 8.119 17.111 1.00 0.00 C ATOM 341 CE1 HIS A 24 -13.420 9.709 16.267 1.00 0.00 C ATOM 342 NE2 HIS A 24 -13.122 8.437 16.093 1.00 0.00 N ATOM 0 H HIS A 24 -9.816 11.760 20.077 1.00 0.00 H new ATOM 0 HA HIS A 24 -12.561 10.771 20.051 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -10.142 9.400 18.889 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -11.330 8.438 19.747 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -12.832 11.175 17.648 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -11.779 7.150 17.265 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -14.099 10.269 15.641 1.00 0.00 H new ATOM 350 N CYS A 25 -12.031 10.044 22.268 1.00 0.00 N ATOM 351 CA CYS A 25 -11.904 9.609 23.607 1.00 0.00 C ATOM 352 C CYS A 25 -12.096 8.142 23.545 1.00 0.00 C ATOM 353 O CYS A 25 -13.215 7.660 23.283 1.00 0.00 O ATOM 354 CB CYS A 25 -12.990 10.230 24.479 1.00 0.00 C ATOM 355 SG CYS A 25 -12.947 9.689 26.213 1.00 0.00 S ATOM 0 H CYS A 25 -12.997 10.241 22.005 1.00 0.00 H new ATOM 0 HA CYS A 25 -10.944 9.893 24.037 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -12.892 11.315 24.445 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -13.965 9.985 24.057 1.00 0.00 H new ATOM 360 N GLY A 26 -11.039 7.420 23.703 1.00 0.00 N ATOM 361 CA GLY A 26 -11.106 6.033 23.516 1.00 0.00 C ATOM 362 C GLY A 26 -11.808 5.371 24.639 1.00 0.00 C ATOM 363 O GLY A 26 -11.941 5.929 25.707 1.00 0.00 O ATOM 0 H GLY A 26 -10.121 7.780 23.962 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -11.623 5.815 22.582 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -10.098 5.627 23.425 1.00 0.00 H new ATOM 367 N SER A 27 -12.268 4.188 24.394 1.00 0.00 N ATOM 368 CA SER A 27 -12.875 3.337 25.422 1.00 0.00 C ATOM 369 C SER A 27 -11.830 2.955 26.493 1.00 0.00 C ATOM 370 O SER A 27 -12.138 2.355 27.505 1.00 0.00 O ATOM 371 CB SER A 27 -13.461 2.075 24.797 1.00 0.00 C ATOM 372 OG SER A 27 -14.448 2.400 23.820 1.00 0.00 O ATOM 0 H SER A 27 -12.243 3.759 23.469 1.00 0.00 H new ATOM 0 HA SER A 27 -13.679 3.899 25.897 1.00 0.00 H new ATOM 0 HB2 SER A 27 -12.665 1.490 24.335 1.00 0.00 H new ATOM 0 HB3 SER A 27 -13.904 1.452 25.574 1.00 0.00 H new ATOM 0 HG SER A 27 -14.419 1.742 23.094 1.00 0.00 H new ATOM 378 N ASP A 28 -10.607 3.327 26.195 1.00 0.00 N ATOM 379 CA ASP A 28 -9.442 3.177 27.014 1.00 0.00 C ATOM 380 C ASP A 28 -9.419 4.297 28.014 1.00 0.00 C ATOM 381 O ASP A 28 -8.644 4.315 28.949 1.00 0.00 O ATOM 382 CB ASP A 28 -8.251 3.247 26.067 1.00 0.00 C ATOM 383 CG ASP A 28 -6.922 2.921 26.677 1.00 0.00 C ATOM 384 OD1 ASP A 28 -6.645 1.708 26.901 1.00 0.00 O ATOM 385 OD2 ASP A 28 -6.130 3.836 26.854 1.00 0.00 O ATOM 0 H ASP A 28 -10.392 3.776 25.305 1.00 0.00 H new ATOM 0 HA ASP A 28 -9.425 2.238 27.567 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -8.428 2.563 25.237 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -8.202 4.252 25.647 1.00 0.00 H new ATOM 390 N GLY A 29 -10.300 5.247 27.788 1.00 0.00 N ATOM 391 CA GLY A 29 -10.391 6.409 28.609 1.00 0.00 C ATOM 392 C GLY A 29 -9.567 7.486 28.012 1.00 0.00 C ATOM 393 O GLY A 29 -9.872 8.675 28.104 1.00 0.00 O ATOM 0 H GLY A 29 -10.973 5.224 27.021 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -11.429 6.731 28.692 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -10.045 6.185 29.618 1.00 0.00 H new ATOM 397 N GLN A 30 -8.525 7.060 27.375 1.00 0.00 N ATOM 398 CA GLN A 30 -7.603 7.930 26.791 1.00 0.00 C ATOM 399 C GLN A 30 -8.042 8.585 25.544 1.00 0.00 C ATOM 400 O GLN A 30 -8.531 7.963 24.600 1.00 0.00 O ATOM 401 CB GLN A 30 -6.254 7.332 26.732 1.00 0.00 C ATOM 402 CG GLN A 30 -5.766 7.255 28.120 1.00 0.00 C ATOM 403 CD GLN A 30 -4.415 6.582 28.310 1.00 0.00 C ATOM 404 OE1 GLN A 30 -3.631 7.000 29.158 1.00 0.00 O ATOM 405 NE2 GLN A 30 -4.196 5.474 27.671 1.00 0.00 N ATOM 0 H GLN A 30 -8.302 6.072 27.253 1.00 0.00 H new ATOM 0 HA GLN A 30 -7.538 8.780 27.470 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -6.289 6.342 26.278 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -5.587 7.940 26.120 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -5.706 8.267 28.521 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -6.505 6.719 28.716 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -4.863 5.148 26.971 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -3.357 4.929 27.869 1.00 0.00 H new ATOM 414 N THR A 31 -7.865 9.850 25.563 1.00 0.00 N ATOM 415 CA THR A 31 -8.265 10.698 24.484 1.00 0.00 C ATOM 416 C THR A 31 -7.082 11.011 23.606 1.00 0.00 C ATOM 417 O THR A 31 -6.046 11.475 24.082 1.00 0.00 O ATOM 418 CB THR A 31 -8.869 12.026 24.989 1.00 0.00 C ATOM 419 OG1 THR A 31 -9.998 11.772 25.843 1.00 0.00 O ATOM 420 CG2 THR A 31 -9.315 12.894 23.813 1.00 0.00 C ATOM 0 H THR A 31 -7.430 10.346 26.341 1.00 0.00 H new ATOM 0 HA THR A 31 -9.027 10.161 23.920 1.00 0.00 H new ATOM 0 HB THR A 31 -8.099 12.552 25.554 1.00 0.00 H new ATOM 0 HG1 THR A 31 -9.899 12.279 26.676 1.00 0.00 H new ATOM 0 HG21 THR A 31 -9.738 13.826 24.188 1.00 0.00 H new ATOM 0 HG22 THR A 31 -8.457 13.115 23.178 1.00 0.00 H new ATOM 0 HG23 THR A 31 -10.068 12.361 23.233 1.00 0.00 H new ATOM 428 N TYR A 32 -7.229 10.752 22.353 1.00 0.00 N ATOM 429 CA TYR A 32 -6.242 11.063 21.425 1.00 0.00 C ATOM 430 C TYR A 32 -6.633 12.244 20.566 1.00 0.00 C ATOM 431 O TYR A 32 -7.786 12.360 20.128 1.00 0.00 O ATOM 432 CB TYR A 32 -5.798 9.836 20.648 1.00 0.00 C ATOM 433 CG TYR A 32 -6.854 8.950 19.993 1.00 0.00 C ATOM 434 CD1 TYR A 32 -7.440 7.904 20.705 1.00 0.00 C ATOM 435 CD2 TYR A 32 -7.199 9.102 18.660 1.00 0.00 C ATOM 436 CE1 TYR A 32 -8.343 7.051 20.111 1.00 0.00 C ATOM 437 CE2 TYR A 32 -8.093 8.243 18.051 1.00 0.00 C ATOM 438 CZ TYR A 32 -8.664 7.219 18.784 1.00 0.00 C ATOM 439 OH TYR A 32 -9.551 6.355 18.182 1.00 0.00 O ATOM 0 H TYR A 32 -8.058 10.311 21.955 1.00 0.00 H new ATOM 0 HA TYR A 32 -5.355 11.392 21.966 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -5.119 10.171 19.864 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -5.218 9.210 21.326 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -7.180 7.760 21.743 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -6.761 9.906 18.087 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -8.796 6.255 20.683 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -8.345 8.370 17.008 1.00 0.00 H new ATOM 0 HH TYR A 32 -9.671 6.611 17.244 1.00 0.00 H new ATOM 449 N GLY A 33 -5.682 13.162 20.432 1.00 0.00 N ATOM 450 CA GLY A 33 -5.866 14.379 19.657 1.00 0.00 C ATOM 451 C GLY A 33 -5.921 14.099 18.185 1.00 0.00 C ATOM 452 O GLY A 33 -6.728 14.673 17.463 1.00 0.00 O ATOM 0 H GLY A 33 -4.760 13.081 20.860 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -6.787 14.872 19.968 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -5.049 15.070 19.865 1.00 0.00 H new ATOM 456 N ASN A 34 -5.050 13.235 17.724 1.00 0.00 N ATOM 457 CA ASN A 34 -5.104 12.804 16.383 1.00 0.00 C ATOM 458 C ASN A 34 -5.083 11.324 16.413 1.00 0.00 C ATOM 459 O ASN A 34 -4.823 10.751 17.463 1.00 0.00 O ATOM 460 CB ASN A 34 -4.008 13.434 15.465 1.00 0.00 C ATOM 461 CG ASN A 34 -2.571 13.221 15.885 1.00 0.00 C ATOM 462 OD1 ASN A 34 -2.225 12.233 16.476 1.00 0.00 O ATOM 463 ND2 ASN A 34 -1.725 14.165 15.560 1.00 0.00 N ATOM 0 H ASN A 34 -4.297 12.825 18.276 1.00 0.00 H new ATOM 0 HA ASN A 34 -6.023 13.158 15.915 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -4.133 13.032 14.460 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -4.190 14.507 15.404 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -0.740 14.075 15.808 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -2.051 14.991 15.058 1.00 0.00 H new ATOM 470 N LYS A 35 -5.345 10.693 15.320 1.00 0.00 N ATOM 471 CA LYS A 35 -5.469 9.249 15.331 1.00 0.00 C ATOM 472 C LYS A 35 -4.126 8.618 15.524 1.00 0.00 C ATOM 473 O LYS A 35 -3.972 7.637 16.242 1.00 0.00 O ATOM 474 CB LYS A 35 -6.196 8.803 14.090 1.00 0.00 C ATOM 475 CG LYS A 35 -6.715 7.384 14.108 1.00 0.00 C ATOM 476 CD LYS A 35 -7.682 7.158 12.950 1.00 0.00 C ATOM 477 CE LYS A 35 -8.147 5.717 12.883 1.00 0.00 C ATOM 478 NZ LYS A 35 -7.092 4.811 12.408 1.00 0.00 N ATOM 0 H LYS A 35 -5.479 11.134 14.410 1.00 0.00 H new ATOM 0 HA LYS A 35 -6.071 8.914 16.176 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -7.037 9.476 13.923 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -5.525 8.914 13.238 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -5.882 6.684 14.037 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -7.218 7.186 15.054 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -8.545 7.814 13.063 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -7.197 7.428 12.012 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -8.478 5.398 13.871 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -9.009 5.646 12.220 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -7.481 3.853 12.298 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -6.733 5.146 11.491 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -6.314 4.792 13.098 1.00 0.00 H new ATOM 492 N CYS A 36 -3.198 9.258 14.955 1.00 0.00 N ATOM 493 CA CYS A 36 -1.781 8.966 15.055 1.00 0.00 C ATOM 494 C CYS A 36 -1.327 8.764 16.476 1.00 0.00 C ATOM 495 O CYS A 36 -0.593 7.812 16.821 1.00 0.00 O ATOM 496 CB CYS A 36 -0.978 10.117 14.424 1.00 0.00 C ATOM 497 SG CYS A 36 0.839 9.862 14.416 1.00 0.00 S ATOM 0 H CYS A 36 -3.388 10.062 14.357 1.00 0.00 H new ATOM 0 HA CYS A 36 -1.605 8.032 14.522 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -1.317 10.260 13.398 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -1.201 11.037 14.964 1.00 0.00 H new ATOM 0 HG CYS A 36 1.418 10.886 13.862 1.00 0.00 H new ATOM 502 N ALA A 37 -1.792 9.640 17.261 1.00 0.00 N ATOM 503 CA ALA A 37 -1.505 9.743 18.663 1.00 0.00 C ATOM 504 C ALA A 37 -1.705 8.432 19.391 1.00 0.00 C ATOM 505 O ALA A 37 -0.862 8.035 20.215 1.00 0.00 O ATOM 506 CB ALA A 37 -2.381 10.799 19.266 1.00 0.00 C ATOM 0 H ALA A 37 -2.431 10.367 16.939 1.00 0.00 H new ATOM 0 HA ALA A 37 -0.454 10.011 18.770 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -2.169 10.883 20.332 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -2.185 11.755 18.780 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -3.427 10.528 19.125 1.00 0.00 H new ATOM 512 N PHE A 38 -2.775 7.729 19.091 1.00 0.00 N ATOM 513 CA PHE A 38 -3.004 6.508 19.837 1.00 0.00 C ATOM 514 C PHE A 38 -3.232 5.261 18.955 1.00 0.00 C ATOM 515 O PHE A 38 -3.337 4.183 19.474 1.00 0.00 O ATOM 516 CB PHE A 38 -4.137 6.721 20.845 1.00 0.00 C ATOM 517 CG PHE A 38 -4.098 5.822 22.049 1.00 0.00 C ATOM 518 CD1 PHE A 38 -3.218 6.092 23.085 1.00 0.00 C ATOM 519 CD2 PHE A 38 -4.935 4.730 22.160 1.00 0.00 C ATOM 520 CE1 PHE A 38 -3.172 5.288 24.203 1.00 0.00 C ATOM 521 CE2 PHE A 38 -4.891 3.922 23.275 1.00 0.00 C ATOM 522 CZ PHE A 38 -4.009 4.200 24.297 1.00 0.00 C ATOM 0 H PHE A 38 -3.466 7.961 18.378 1.00 0.00 H new ATOM 0 HA PHE A 38 -2.083 6.288 20.377 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -4.111 7.757 21.184 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -5.089 6.576 20.334 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -2.559 6.945 23.015 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -5.631 4.507 21.365 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -2.481 5.511 25.003 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -5.549 3.069 23.348 1.00 0.00 H new ATOM 0 HZ PHE A 38 -3.975 3.565 25.170 1.00 0.00 H new ATOM 532 N CYS A 39 -3.228 5.409 17.635 1.00 0.00 N ATOM 533 CA CYS A 39 -3.481 4.293 16.683 1.00 0.00 C ATOM 534 C CYS A 39 -2.601 3.105 16.982 1.00 0.00 C ATOM 535 O CYS A 39 -3.072 2.039 17.240 1.00 0.00 O ATOM 536 CB CYS A 39 -3.235 4.784 15.248 1.00 0.00 C ATOM 537 SG CYS A 39 -1.498 5.259 14.931 1.00 0.00 S ATOM 0 H CYS A 39 -3.050 6.303 17.177 1.00 0.00 H new ATOM 0 HA CYS A 39 -4.517 3.973 16.792 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -3.523 3.999 14.549 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -3.880 5.640 15.049 1.00 0.00 H new ATOM 0 HG CYS A 39 -1.172 6.252 15.704 1.00 0.00 H new ATOM 542 N LYS A 40 -1.343 3.350 17.009 1.00 0.00 N ATOM 543 CA LYS A 40 -0.302 2.423 17.213 1.00 0.00 C ATOM 544 C LYS A 40 -0.291 1.803 18.535 1.00 0.00 C ATOM 545 O LYS A 40 0.301 0.767 18.754 1.00 0.00 O ATOM 546 CB LYS A 40 0.987 3.082 16.919 1.00 0.00 C ATOM 547 CG LYS A 40 1.153 4.594 17.248 1.00 0.00 C ATOM 548 CD LYS A 40 1.241 4.956 18.726 1.00 0.00 C ATOM 549 CE LYS A 40 1.605 6.442 18.856 1.00 0.00 C ATOM 550 NZ LYS A 40 1.589 6.934 20.256 1.00 0.00 N ATOM 0 H LYS A 40 -0.987 4.297 16.876 1.00 0.00 H new ATOM 0 HA LYS A 40 -0.474 1.593 16.527 1.00 0.00 H new ATOM 0 HB2 LYS A 40 1.764 2.541 17.458 1.00 0.00 H new ATOM 0 HB3 LYS A 40 1.188 2.953 15.856 1.00 0.00 H new ATOM 0 HG2 LYS A 40 2.054 4.955 16.753 1.00 0.00 H new ATOM 0 HG3 LYS A 40 0.312 5.134 16.813 1.00 0.00 H new ATOM 0 HD2 LYS A 40 0.290 4.757 19.220 1.00 0.00 H new ATOM 0 HD3 LYS A 40 1.992 4.340 19.220 1.00 0.00 H new ATOM 0 HE2 LYS A 40 2.597 6.603 18.434 1.00 0.00 H new ATOM 0 HE3 LYS A 40 0.906 7.033 18.263 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 2.192 7.778 20.334 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 0.615 7.178 20.527 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 1.948 6.191 20.889 1.00 0.00 H new ATOM 564 N ALA A 41 -0.834 2.470 19.375 1.00 0.00 N ATOM 565 CA ALA A 41 -1.056 2.004 20.697 1.00 0.00 C ATOM 566 C ALA A 41 -2.284 1.148 20.758 1.00 0.00 C ATOM 567 O ALA A 41 -2.364 0.265 21.592 1.00 0.00 O ATOM 568 CB ALA A 41 -1.298 3.108 21.523 1.00 0.00 C ATOM 0 H ALA A 41 -1.176 3.416 19.207 1.00 0.00 H new ATOM 0 HA ALA A 41 -0.182 1.434 21.011 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -1.471 2.768 22.544 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -0.435 3.773 21.504 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -2.177 3.644 21.166 1.00 0.00 H new ATOM 574 N ILE A 42 -3.252 1.402 19.870 1.00 0.00 N ATOM 575 CA ILE A 42 -4.461 0.576 19.819 1.00 0.00 C ATOM 576 C ILE A 42 -4.025 -0.735 19.370 1.00 0.00 C ATOM 577 O ILE A 42 -4.332 -1.750 19.953 1.00 0.00 O ATOM 578 CB ILE A 42 -5.439 1.204 18.850 1.00 0.00 C ATOM 579 CG1 ILE A 42 -5.964 2.418 19.515 1.00 0.00 C ATOM 580 CG2 ILE A 42 -6.530 0.239 18.468 1.00 0.00 C ATOM 581 CD1 ILE A 42 -6.386 3.474 18.583 1.00 0.00 C ATOM 0 H ILE A 42 -3.223 2.160 19.188 1.00 0.00 H new ATOM 0 HA ILE A 42 -4.965 0.496 20.782 1.00 0.00 H new ATOM 0 HB ILE A 42 -4.953 1.469 17.911 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -6.812 2.139 20.141 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -5.197 2.818 20.178 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -7.215 0.722 17.771 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -6.090 -0.639 17.995 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -7.076 -0.065 19.361 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -6.758 4.329 19.147 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -5.536 3.783 17.974 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -7.177 3.094 17.936 1.00 0.00 H new ATOM 593 N VAL A 43 -3.199 -0.628 18.421 1.00 0.00 N ATOM 594 CA VAL A 43 -2.428 -1.687 17.830 1.00 0.00 C ATOM 595 C VAL A 43 -1.712 -2.497 18.894 1.00 0.00 C ATOM 596 O VAL A 43 -1.686 -3.713 18.861 1.00 0.00 O ATOM 597 CB VAL A 43 -1.400 -1.000 16.929 1.00 0.00 C ATOM 598 CG1 VAL A 43 -0.293 -1.889 16.415 1.00 0.00 C ATOM 599 CG2 VAL A 43 -2.117 -0.292 15.835 1.00 0.00 C ATOM 0 H VAL A 43 -3.010 0.273 17.981 1.00 0.00 H new ATOM 0 HA VAL A 43 -3.069 -2.375 17.278 1.00 0.00 H new ATOM 0 HB VAL A 43 -0.863 -0.283 17.550 1.00 0.00 H new ATOM 0 HG11 VAL A 43 0.380 -1.305 15.787 1.00 0.00 H new ATOM 0 HG12 VAL A 43 0.262 -2.302 17.257 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -0.722 -2.702 15.829 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -1.394 0.202 15.186 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -2.695 -1.011 15.254 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -2.789 0.453 16.262 1.00 0.00 H new ATOM 609 N LYS A 44 -1.180 -1.808 19.863 1.00 0.00 N ATOM 610 CA LYS A 44 -0.390 -2.471 20.861 1.00 0.00 C ATOM 611 C LYS A 44 -1.217 -3.016 21.971 1.00 0.00 C ATOM 612 O LYS A 44 -0.870 -3.994 22.603 1.00 0.00 O ATOM 613 CB LYS A 44 0.675 -1.566 21.326 1.00 0.00 C ATOM 614 CG LYS A 44 1.771 -1.461 20.265 1.00 0.00 C ATOM 615 CD LYS A 44 2.845 -0.437 20.562 1.00 0.00 C ATOM 616 CE LYS A 44 3.924 -0.483 19.469 1.00 0.00 C ATOM 617 NZ LYS A 44 3.348 -0.327 18.092 1.00 0.00 N ATOM 0 H LYS A 44 -1.277 -0.800 19.983 1.00 0.00 H new ATOM 0 HA LYS A 44 0.081 -3.344 20.410 1.00 0.00 H new ATOM 0 HB2 LYS A 44 0.261 -0.579 21.532 1.00 0.00 H new ATOM 0 HB3 LYS A 44 1.096 -1.936 22.261 1.00 0.00 H new ATOM 0 HG2 LYS A 44 2.241 -2.438 20.151 1.00 0.00 H new ATOM 0 HG3 LYS A 44 1.309 -1.216 19.309 1.00 0.00 H new ATOM 0 HD2 LYS A 44 2.406 0.560 20.611 1.00 0.00 H new ATOM 0 HD3 LYS A 44 3.292 -0.637 21.536 1.00 0.00 H new ATOM 0 HE2 LYS A 44 4.652 0.308 19.647 1.00 0.00 H new ATOM 0 HE3 LYS A 44 4.460 -1.430 19.531 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 4.013 0.206 17.496 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 3.186 -1.266 17.675 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 2.446 0.187 18.149 1.00 0.00 H new ATOM 631 N SER A 45 -2.291 -2.374 22.209 1.00 0.00 N ATOM 632 CA SER A 45 -3.232 -2.845 23.161 1.00 0.00 C ATOM 633 C SER A 45 -4.247 -3.842 22.546 1.00 0.00 C ATOM 634 O SER A 45 -5.278 -4.114 23.153 1.00 0.00 O ATOM 635 CB SER A 45 -3.953 -1.688 23.759 1.00 0.00 C ATOM 636 OG SER A 45 -3.087 -0.811 24.436 1.00 0.00 O ATOM 0 H SER A 45 -2.551 -1.501 21.750 1.00 0.00 H new ATOM 0 HA SER A 45 -2.681 -3.384 23.932 1.00 0.00 H new ATOM 0 HB2 SER A 45 -4.476 -1.143 22.973 1.00 0.00 H new ATOM 0 HB3 SER A 45 -4.711 -2.054 24.452 1.00 0.00 H new ATOM 0 HG SER A 45 -2.612 -0.253 23.785 1.00 0.00 H new ATOM 642 N GLY A 46 -3.990 -4.338 21.345 1.00 0.00 N ATOM 643 CA GLY A 46 -4.792 -5.372 20.813 1.00 0.00 C ATOM 644 C GLY A 46 -5.966 -4.954 20.012 1.00 0.00 C ATOM 645 O GLY A 46 -6.753 -5.791 19.587 1.00 0.00 O ATOM 0 H GLY A 46 -3.230 -4.027 20.740 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -4.162 -6.006 20.189 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -5.145 -5.989 21.639 1.00 0.00 H new ATOM 649 N GLY A 47 -6.107 -3.698 19.818 1.00 0.00 N ATOM 650 CA GLY A 47 -7.273 -3.202 19.185 1.00 0.00 C ATOM 651 C GLY A 47 -8.417 -3.208 20.155 1.00 0.00 C ATOM 652 O GLY A 47 -9.564 -3.076 19.763 1.00 0.00 O ATOM 0 H GLY A 47 -5.426 -2.988 20.089 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -7.098 -2.190 18.821 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -7.516 -3.815 18.317 1.00 0.00 H new ATOM 656 N LYS A 48 -8.092 -3.377 21.472 1.00 0.00 N ATOM 657 CA LYS A 48 -9.104 -3.378 22.501 1.00 0.00 C ATOM 658 C LYS A 48 -9.754 -2.024 22.573 1.00 0.00 C ATOM 659 O LYS A 48 -10.878 -1.865 23.053 1.00 0.00 O ATOM 660 CB LYS A 48 -8.403 -3.687 23.782 1.00 0.00 C ATOM 661 CG LYS A 48 -8.067 -2.522 24.701 1.00 0.00 C ATOM 662 CD LYS A 48 -6.935 -2.936 25.570 1.00 0.00 C ATOM 663 CE LYS A 48 -6.536 -1.868 26.621 1.00 0.00 C ATOM 664 NZ LYS A 48 -6.013 -0.601 26.036 1.00 0.00 N ATOM 0 H LYS A 48 -7.140 -3.511 21.814 1.00 0.00 H new ATOM 0 HA LYS A 48 -9.884 -4.111 22.297 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -9.021 -4.389 24.342 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -7.474 -4.203 23.540 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -7.798 -1.642 24.118 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -8.933 -2.251 25.306 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -7.202 -3.859 26.085 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -6.071 -3.159 24.945 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -7.405 -1.639 27.238 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -5.779 -2.290 27.282 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -6.327 0.204 26.614 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -4.974 -0.630 26.018 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -6.373 -0.492 25.066 1.00 0.00 H new ATOM 678 N ILE A 49 -9.019 -1.040 22.142 1.00 0.00 N ATOM 679 CA ILE A 49 -9.553 0.291 22.192 1.00 0.00 C ATOM 680 C ILE A 49 -10.517 0.553 21.046 1.00 0.00 C ATOM 681 O ILE A 49 -10.239 0.298 19.892 1.00 0.00 O ATOM 682 CB ILE A 49 -8.497 1.402 22.228 1.00 0.00 C ATOM 683 CG1 ILE A 49 -7.468 1.185 23.322 1.00 0.00 C ATOM 684 CG2 ILE A 49 -9.139 2.792 22.361 1.00 0.00 C ATOM 685 CD1 ILE A 49 -6.198 0.535 22.852 1.00 0.00 C ATOM 0 H ILE A 49 -8.076 -1.127 21.763 1.00 0.00 H new ATOM 0 HA ILE A 49 -10.084 0.329 23.143 1.00 0.00 H new ATOM 0 HB ILE A 49 -7.975 1.357 21.272 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -7.225 2.147 23.773 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -7.910 0.569 24.105 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -8.359 3.553 22.383 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -9.797 2.972 21.511 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -9.717 2.839 23.284 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -5.517 0.416 23.694 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -6.425 -0.443 22.428 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -5.729 1.160 22.092 1.00 0.00 H new ATOM 697 N SER A 50 -11.610 1.073 21.425 1.00 0.00 N ATOM 698 CA SER A 50 -12.675 1.497 20.582 1.00 0.00 C ATOM 699 C SER A 50 -13.022 2.892 21.035 1.00 0.00 C ATOM 700 O SER A 50 -12.337 3.426 21.898 1.00 0.00 O ATOM 701 CB SER A 50 -13.846 0.543 20.743 1.00 0.00 C ATOM 702 OG SER A 50 -14.132 0.317 22.124 1.00 0.00 O ATOM 0 H SER A 50 -11.812 1.232 22.412 1.00 0.00 H new ATOM 0 HA SER A 50 -12.408 1.498 19.525 1.00 0.00 H new ATOM 0 HB2 SER A 50 -14.726 0.954 20.248 1.00 0.00 H new ATOM 0 HB3 SER A 50 -13.618 -0.405 20.255 1.00 0.00 H new ATOM 0 HG SER A 50 -14.890 -0.299 22.205 1.00 0.00 H new ATOM 708 N LEU A 51 -13.994 3.513 20.467 1.00 0.00 N ATOM 709 CA LEU A 51 -14.338 4.759 20.831 1.00 0.00 C ATOM 710 C LEU A 51 -15.470 4.912 21.859 1.00 0.00 C ATOM 711 O LEU A 51 -16.419 4.132 21.907 1.00 0.00 O ATOM 712 CB LEU A 51 -14.710 5.480 19.655 1.00 0.00 C ATOM 713 CG LEU A 51 -14.857 6.865 19.947 1.00 0.00 C ATOM 714 CD1 LEU A 51 -13.523 7.377 20.319 1.00 0.00 C ATOM 715 CD2 LEU A 51 -15.446 7.538 18.848 1.00 0.00 C ATOM 0 H LEU A 51 -14.563 3.119 19.718 1.00 0.00 H new ATOM 0 HA LEU A 51 -13.454 5.145 21.338 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -13.953 5.343 18.882 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -15.645 5.084 19.259 1.00 0.00 H new ATOM 0 HG LEU A 51 -15.535 7.039 20.783 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -13.593 8.440 20.551 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -13.157 6.838 21.193 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -12.833 7.232 19.488 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -15.553 8.597 19.084 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -14.811 7.425 17.969 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -16.428 7.111 18.644 1.00 0.00 H new ATOM 727 N LYS A 52 -15.285 5.877 22.741 1.00 0.00 N ATOM 728 CA LYS A 52 -16.364 6.397 23.564 1.00 0.00 C ATOM 729 C LYS A 52 -17.008 7.531 22.905 1.00 0.00 C ATOM 730 O LYS A 52 -18.203 7.535 22.667 1.00 0.00 O ATOM 731 CB LYS A 52 -15.883 6.891 24.885 1.00 0.00 C ATOM 732 CG LYS A 52 -15.179 5.893 25.667 1.00 0.00 C ATOM 733 CD LYS A 52 -16.127 4.935 26.467 1.00 0.00 C ATOM 734 CE LYS A 52 -16.515 3.595 25.778 1.00 0.00 C ATOM 735 NZ LYS A 52 -17.288 3.715 24.511 1.00 0.00 N ATOM 0 H LYS A 52 -14.383 6.323 22.908 1.00 0.00 H new ATOM 0 HA LYS A 52 -17.055 5.567 23.709 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -15.223 7.744 24.724 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -16.736 7.252 25.459 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -14.553 5.298 25.002 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -14.512 6.397 26.366 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -15.650 4.702 27.419 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -17.044 5.478 26.695 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -15.602 3.037 25.572 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -17.099 3.002 26.482 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -17.870 2.864 24.378 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -17.904 4.552 24.558 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -16.631 3.813 23.711 1.00 0.00 H new ATOM 749 N HIS A 53 -16.206 8.452 22.587 1.00 0.00 N ATOM 750 CA HIS A 53 -16.709 9.754 22.166 1.00 0.00 C ATOM 751 C HIS A 53 -15.777 10.437 21.176 1.00 0.00 C ATOM 752 O HIS A 53 -14.559 10.390 21.342 1.00 0.00 O ATOM 753 CB HIS A 53 -16.889 10.636 23.440 1.00 0.00 C ATOM 754 CG HIS A 53 -17.438 12.024 23.221 1.00 0.00 C ATOM 755 ND1 HIS A 53 -16.770 13.183 23.568 1.00 0.00 N ATOM 756 CD2 HIS A 53 -18.635 12.420 22.722 1.00 0.00 C ATOM 757 CE1 HIS A 53 -17.563 14.216 23.274 1.00 0.00 C ATOM 758 NE2 HIS A 53 -18.710 13.807 22.758 1.00 0.00 N ATOM 0 H HIS A 53 -15.190 8.365 22.598 1.00 0.00 H new ATOM 0 HA HIS A 53 -17.660 9.617 21.652 1.00 0.00 H new ATOM 0 HB2 HIS A 53 -17.551 10.111 24.129 1.00 0.00 H new ATOM 0 HB3 HIS A 53 -15.921 10.725 23.934 1.00 0.00 H new ATOM 0 HD1 HIS A 53 -15.837 13.239 23.976 1.00 0.00 H new ATOM 0 HD2 HIS A 53 -19.408 11.761 22.355 1.00 0.00 H new ATOM 0 HE1 HIS A 53 -17.302 15.251 23.436 1.00 0.00 H new ATOM 766 N PRO A 54 -16.323 11.014 20.091 1.00 0.00 N ATOM 767 CA PRO A 54 -15.552 11.860 19.202 1.00 0.00 C ATOM 768 C PRO A 54 -15.308 13.197 19.898 1.00 0.00 C ATOM 769 O PRO A 54 -16.226 13.980 20.108 1.00 0.00 O ATOM 770 CB PRO A 54 -16.460 12.050 17.969 1.00 0.00 C ATOM 771 CG PRO A 54 -17.595 11.098 18.156 1.00 0.00 C ATOM 772 CD PRO A 54 -17.713 10.875 19.633 1.00 0.00 C ATOM 0 HA PRO A 54 -14.583 11.441 18.930 1.00 0.00 H new ATOM 0 HB2 PRO A 54 -16.817 13.077 17.900 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -15.919 11.838 17.047 1.00 0.00 H new ATOM 0 HG2 PRO A 54 -18.519 11.509 17.749 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -17.406 10.160 17.634 1.00 0.00 H new ATOM 0 HD2 PRO A 54 -18.369 11.608 20.102 1.00 0.00 H new ATOM 0 HD3 PRO A 54 -18.119 9.890 19.863 1.00 0.00 H new ATOM 780 N GLY A 55 -14.091 13.428 20.260 1.00 0.00 N ATOM 781 CA GLY A 55 -13.752 14.572 21.033 1.00 0.00 C ATOM 782 C GLY A 55 -13.234 14.133 22.363 1.00 0.00 C ATOM 783 O GLY A 55 -13.274 12.946 22.675 1.00 0.00 O ATOM 0 H GLY A 55 -13.302 12.826 20.027 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -12.999 15.165 20.514 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -14.626 15.210 21.163 1.00 0.00 H new ATOM 787 N LYS A 56 -12.670 15.050 23.100 1.00 0.00 N ATOM 788 CA LYS A 56 -12.193 14.804 24.420 1.00 0.00 C ATOM 789 C LYS A 56 -13.153 14.258 25.423 1.00 0.00 C ATOM 790 O LYS A 56 -14.378 14.291 25.288 1.00 0.00 O ATOM 791 CB LYS A 56 -11.699 16.065 25.048 1.00 0.00 C ATOM 792 CG LYS A 56 -10.331 16.497 24.681 1.00 0.00 C ATOM 793 CD LYS A 56 -9.899 17.716 25.529 1.00 0.00 C ATOM 794 CE LYS A 56 -10.353 17.611 27.031 1.00 0.00 C ATOM 795 NZ LYS A 56 -9.914 16.361 27.743 1.00 0.00 N ATOM 0 H LYS A 56 -12.529 16.010 22.786 1.00 0.00 H new ATOM 0 HA LYS A 56 -11.437 14.043 24.225 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -12.390 16.867 24.790 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -11.739 15.945 26.131 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -9.631 15.675 24.833 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -10.297 16.753 23.622 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -8.814 17.813 25.489 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -10.317 18.623 25.091 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -9.966 18.474 27.573 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -11.441 17.671 27.071 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -10.594 16.134 28.497 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -9.871 15.573 27.066 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -8.973 16.511 28.159 1.00 0.00 H new ATOM 809 N CYS A 57 -12.501 13.762 26.413 1.00 0.00 N ATOM 810 CA CYS A 57 -13.002 13.548 27.717 1.00 0.00 C ATOM 811 C CYS A 57 -12.020 14.352 28.565 1.00 0.00 C ATOM 812 O CYS A 57 -10.887 13.898 28.758 1.00 0.00 O ATOM 813 CB CYS A 57 -12.997 12.061 28.109 1.00 0.00 C ATOM 814 SG CYS A 57 -14.151 11.018 27.145 1.00 0.00 S ATOM 815 OXT CYS A 57 -12.288 15.543 28.834 1.00 0.00 O ATOM 0 H CYS A 57 -11.527 13.474 26.321 1.00 0.00 H new ATOM 0 HA CYS A 57 -14.043 13.848 27.834 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -11.987 11.670 27.988 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -13.248 11.976 29.166 1.00 0.00 H new