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 52 LYS NZ :NH3+ -151:sc= 1.85 (180deg=1.11) USER MOD Set 1.2: A 53 HIS : no HE2:sc= -1.13 K(o=0.73,f=-7.5!) USER MOD Set 2.1: A 35 LYS NZ :NH3+ -136:sc= -0.105 (180deg=-0.166) USER MOD Set 2.2: A 39 CYS SG : rot 180:sc= -0.087 USER MOD Set 3.1: A 30 GLN : amide:sc= -1.08! C(o=1.4!,f=-5.1!) USER MOD Set 3.2: A 32 TYR OH : rot 130:sc= 0.79 USER MOD Set 3.3: A 40 LYS NZ :NH3+ -164:sc= 1.73 (180deg=0.101) USER MOD Single : A 21 SER OG : rot 28:sc= 0.152 USER MOD Single : A 22 ASN : amide:sc= -0.673 K(o=-0.67,f=0) USER MOD Single : A 24 HIS : no HE2:sc= -1.72 K(o=-1.7,f=-8.2!) USER MOD Single : A 27 SER OG : rot -170:sc= 0 USER MOD Single : A 31 THR OG1 : rot -7:sc= 0.981 USER MOD Single : A 34 ASN : amide:sc= -1.07 K(o=-1.1,f=-5!) USER MOD Single : A 36 CYS SG : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ -110:sc= 0.306 (180deg=-0.751) USER MOD Single : A 45 SER OG : rot 86:sc= -0.4 USER MOD Single : A 48 LYS NZ :NH3+ -153:sc= 1.23 (180deg=0.265) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 56 LYS NZ :NH3+ 151:sc= 0.373 (180deg=-1.81!) USER MOD ----------------------------------------------------------------- ATOM 294 N SER A 21 -8.377 16.035 11.709 1.00 0.00 N ATOM 295 CA SER A 21 -8.447 16.085 13.136 1.00 0.00 C ATOM 296 C SER A 21 -9.733 15.463 13.628 1.00 0.00 C ATOM 297 O SER A 21 -10.833 15.985 13.435 1.00 0.00 O ATOM 298 CB SER A 21 -8.289 17.471 13.656 1.00 0.00 C ATOM 299 OG SER A 21 -7.092 18.053 13.159 1.00 0.00 O ATOM 0 HA SER A 21 -7.611 15.503 13.524 1.00 0.00 H new ATOM 0 HB2 SER A 21 -9.145 18.077 13.360 1.00 0.00 H new ATOM 0 HB3 SER A 21 -8.269 17.457 14.746 1.00 0.00 H new ATOM 0 HG SER A 21 -6.872 17.657 12.290 1.00 0.00 H new ATOM 305 N ASN A 22 -9.577 14.324 14.179 1.00 0.00 N ATOM 306 CA ASN A 22 -10.668 13.525 14.690 1.00 0.00 C ATOM 307 C ASN A 22 -10.593 13.452 16.201 1.00 0.00 C ATOM 308 O ASN A 22 -9.813 12.649 16.732 1.00 0.00 O ATOM 309 CB ASN A 22 -10.659 12.104 14.089 1.00 0.00 C ATOM 310 CG ASN A 22 -10.820 12.060 12.569 1.00 0.00 C ATOM 311 OD1 ASN A 22 -10.310 11.164 11.917 1.00 0.00 O ATOM 312 ND2 ASN A 22 -11.512 13.022 11.993 1.00 0.00 N ATOM 0 H ASN A 22 -8.663 13.888 14.301 1.00 0.00 H new ATOM 0 HA ASN A 22 -11.602 14.005 14.397 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -9.722 11.615 14.357 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -11.463 11.525 14.544 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -11.631 13.028 10.980 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -11.929 13.760 12.560 1.00 0.00 H new ATOM 319 N PRO A 23 -11.334 14.285 16.936 1.00 0.00 N ATOM 320 CA PRO A 23 -11.297 14.224 18.383 1.00 0.00 C ATOM 321 C PRO A 23 -12.074 13.000 18.881 1.00 0.00 C ATOM 322 O PRO A 23 -13.249 12.803 18.553 1.00 0.00 O ATOM 323 CB PRO A 23 -11.953 15.537 18.813 1.00 0.00 C ATOM 324 CG PRO A 23 -12.865 15.904 17.687 1.00 0.00 C ATOM 325 CD PRO A 23 -12.256 15.325 16.433 1.00 0.00 C ATOM 0 HA PRO A 23 -10.293 14.117 18.793 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -12.506 15.415 19.744 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -11.207 16.313 18.985 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -13.865 15.504 17.852 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -12.964 16.986 17.606 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -13.017 14.902 15.777 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -11.727 16.085 15.858 1.00 0.00 H new ATOM 333 N HIS A 24 -11.407 12.186 19.635 1.00 0.00 N ATOM 334 CA HIS A 24 -11.913 10.960 20.106 1.00 0.00 C ATOM 335 C HIS A 24 -11.226 10.631 21.380 1.00 0.00 C ATOM 336 O HIS A 24 -10.021 10.891 21.562 1.00 0.00 O ATOM 337 CB HIS A 24 -11.647 9.926 19.012 1.00 0.00 C ATOM 338 CG HIS A 24 -10.226 9.507 18.788 1.00 0.00 C ATOM 339 ND1 HIS A 24 -9.313 10.248 18.092 1.00 0.00 N ATOM 340 CD2 HIS A 24 -9.584 8.383 19.168 1.00 0.00 C ATOM 341 CE1 HIS A 24 -8.179 9.573 18.069 1.00 0.00 C ATOM 342 NE2 HIS A 24 -8.285 8.434 18.704 1.00 0.00 N ATOM 0 H HIS A 24 -10.455 12.376 19.946 1.00 0.00 H new ATOM 0 HA HIS A 24 -12.983 10.989 20.312 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -12.228 9.034 19.244 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -12.033 10.323 18.073 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -9.478 11.160 17.666 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -10.016 7.576 19.741 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -7.276 9.918 17.586 1.00 0.00 H new ATOM 350 N CYS A 25 -11.985 10.170 22.259 1.00 0.00 N ATOM 351 CA CYS A 25 -11.514 9.697 23.497 1.00 0.00 C ATOM 352 C CYS A 25 -11.671 8.235 23.434 1.00 0.00 C ATOM 353 O CYS A 25 -12.794 7.743 23.406 1.00 0.00 O ATOM 354 CB CYS A 25 -12.339 10.234 24.643 1.00 0.00 C ATOM 355 SG CYS A 25 -11.696 9.779 26.289 1.00 0.00 S ATOM 0 H CYS A 25 -12.997 10.101 22.148 1.00 0.00 H new ATOM 0 HA CYS A 25 -10.484 10.011 23.668 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -12.384 11.321 24.568 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -13.360 9.865 24.547 1.00 0.00 H new ATOM 360 N GLY A 26 -10.590 7.536 23.355 1.00 0.00 N ATOM 361 CA GLY A 26 -10.647 6.134 23.217 1.00 0.00 C ATOM 362 C GLY A 26 -11.128 5.493 24.473 1.00 0.00 C ATOM 363 O GLY A 26 -11.157 6.122 25.519 1.00 0.00 O ATOM 0 H GLY A 26 -9.648 7.926 23.385 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -11.312 5.873 22.394 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -9.659 5.749 22.963 1.00 0.00 H new ATOM 367 N SER A 27 -11.543 4.274 24.362 1.00 0.00 N ATOM 368 CA SER A 27 -11.957 3.443 25.507 1.00 0.00 C ATOM 369 C SER A 27 -10.852 3.361 26.579 1.00 0.00 C ATOM 370 O SER A 27 -11.120 3.019 27.719 1.00 0.00 O ATOM 371 CB SER A 27 -12.338 2.037 25.044 1.00 0.00 C ATOM 372 OG SER A 27 -13.317 2.091 24.023 1.00 0.00 O ATOM 0 H SER A 27 -11.615 3.793 23.465 1.00 0.00 H new ATOM 0 HA SER A 27 -12.829 3.920 25.955 1.00 0.00 H new ATOM 0 HB2 SER A 27 -11.452 1.518 24.678 1.00 0.00 H new ATOM 0 HB3 SER A 27 -12.718 1.462 25.888 1.00 0.00 H new ATOM 0 HG SER A 27 -13.661 1.189 23.852 1.00 0.00 H new ATOM 378 N ASP A 28 -9.620 3.684 26.166 1.00 0.00 N ATOM 379 CA ASP A 28 -8.455 3.777 27.043 1.00 0.00 C ATOM 380 C ASP A 28 -8.661 4.894 28.011 1.00 0.00 C ATOM 381 O ASP A 28 -8.266 4.843 29.165 1.00 0.00 O ATOM 382 CB ASP A 28 -7.211 4.043 26.192 1.00 0.00 C ATOM 383 CG ASP A 28 -5.908 4.025 26.972 1.00 0.00 C ATOM 384 OD1 ASP A 28 -5.646 4.977 27.729 1.00 0.00 O ATOM 385 OD2 ASP A 28 -5.115 3.102 26.764 1.00 0.00 O ATOM 0 H ASP A 28 -9.405 3.892 25.191 1.00 0.00 H new ATOM 0 HA ASP A 28 -8.322 2.846 27.594 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -7.159 3.295 25.401 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -7.317 5.013 25.706 1.00 0.00 H new ATOM 390 N GLY A 29 -9.379 5.862 27.550 1.00 0.00 N ATOM 391 CA GLY A 29 -9.550 7.042 28.309 1.00 0.00 C ATOM 392 C GLY A 29 -8.784 8.138 27.689 1.00 0.00 C ATOM 393 O GLY A 29 -9.001 9.320 27.969 1.00 0.00 O ATOM 0 H GLY A 29 -9.856 5.854 26.648 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -10.607 7.305 28.360 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -9.212 6.881 29.333 1.00 0.00 H new ATOM 397 N GLN A 30 -7.879 7.752 26.834 1.00 0.00 N ATOM 398 CA GLN A 30 -7.078 8.721 26.138 1.00 0.00 C ATOM 399 C GLN A 30 -7.798 9.452 25.093 1.00 0.00 C ATOM 400 O GLN A 30 -8.512 8.894 24.280 1.00 0.00 O ATOM 401 CB GLN A 30 -5.844 8.146 25.556 1.00 0.00 C ATOM 402 CG GLN A 30 -4.981 7.689 26.605 1.00 0.00 C ATOM 403 CD GLN A 30 -3.689 7.009 26.121 1.00 0.00 C ATOM 404 OE1 GLN A 30 -3.088 7.379 25.084 1.00 0.00 O ATOM 405 NE2 GLN A 30 -3.341 5.942 26.761 1.00 0.00 N ATOM 0 H GLN A 30 -7.678 6.779 26.603 1.00 0.00 H new ATOM 0 HA GLN A 30 -6.807 9.430 26.921 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -6.095 7.318 24.892 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -5.332 8.895 24.952 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -4.715 8.538 27.235 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -5.532 6.988 27.232 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -3.847 5.664 27.602 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -2.560 5.378 26.425 1.00 0.00 H new ATOM 414 N THR A 31 -7.560 10.692 25.100 1.00 0.00 N ATOM 415 CA THR A 31 -8.127 11.570 24.120 1.00 0.00 C ATOM 416 C THR A 31 -7.051 12.064 23.232 1.00 0.00 C ATOM 417 O THR A 31 -6.007 12.524 23.707 1.00 0.00 O ATOM 418 CB THR A 31 -8.840 12.794 24.719 1.00 0.00 C ATOM 419 OG1 THR A 31 -9.939 12.378 25.554 1.00 0.00 O ATOM 420 CG2 THR A 31 -9.345 13.723 23.584 1.00 0.00 C ATOM 0 H THR A 31 -6.962 11.154 25.785 1.00 0.00 H new ATOM 0 HA THR A 31 -8.874 10.985 23.584 1.00 0.00 H new ATOM 0 HB THR A 31 -8.130 13.346 25.335 1.00 0.00 H new ATOM 0 HG1 THR A 31 -10.064 11.410 25.471 1.00 0.00 H new ATOM 0 HG21 THR A 31 -9.849 14.587 24.018 1.00 0.00 H new ATOM 0 HG22 THR A 31 -8.498 14.059 22.985 1.00 0.00 H new ATOM 0 HG23 THR A 31 -10.043 13.177 22.950 1.00 0.00 H new ATOM 428 N TYR A 32 -7.273 11.963 21.968 1.00 0.00 N ATOM 429 CA TYR A 32 -6.368 12.487 21.043 1.00 0.00 C ATOM 430 C TYR A 32 -7.047 13.237 19.954 1.00 0.00 C ATOM 431 O TYR A 32 -8.238 13.055 19.673 1.00 0.00 O ATOM 432 CB TYR A 32 -5.414 11.459 20.504 1.00 0.00 C ATOM 433 CG TYR A 32 -4.293 11.105 21.462 1.00 0.00 C ATOM 434 CD1 TYR A 32 -3.140 11.882 21.522 1.00 0.00 C ATOM 435 CD2 TYR A 32 -4.375 10.007 22.290 1.00 0.00 C ATOM 436 CE1 TYR A 32 -2.110 11.563 22.377 1.00 0.00 C ATOM 437 CE2 TYR A 32 -3.352 9.683 23.136 1.00 0.00 C ATOM 438 CZ TYR A 32 -2.223 10.459 23.179 1.00 0.00 C ATOM 439 OH TYR A 32 -1.186 10.106 24.026 1.00 0.00 O ATOM 0 H TYR A 32 -8.092 11.512 21.560 1.00 0.00 H new ATOM 0 HA TYR A 32 -5.761 13.203 21.597 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -5.970 10.554 20.259 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -4.982 11.829 19.574 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -3.052 12.751 20.886 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -5.263 9.392 22.270 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -1.222 12.177 22.415 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -3.433 8.814 23.772 1.00 0.00 H new ATOM 0 HH TYR A 32 -1.537 9.958 24.929 1.00 0.00 H new ATOM 449 N GLY A 33 -6.275 14.097 19.388 1.00 0.00 N ATOM 450 CA GLY A 33 -6.703 14.981 18.329 1.00 0.00 C ATOM 451 C GLY A 33 -6.954 14.302 16.996 1.00 0.00 C ATOM 452 O GLY A 33 -7.615 14.875 16.146 1.00 0.00 O ATOM 0 H GLY A 33 -5.296 14.219 19.648 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -7.618 15.484 18.642 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -5.946 15.753 18.191 1.00 0.00 H new ATOM 456 N ASN A 34 -6.385 13.120 16.772 1.00 0.00 N ATOM 457 CA ASN A 34 -6.632 12.390 15.549 1.00 0.00 C ATOM 458 C ASN A 34 -6.219 10.958 15.748 1.00 0.00 C ATOM 459 O ASN A 34 -5.604 10.644 16.765 1.00 0.00 O ATOM 460 CB ASN A 34 -5.905 13.016 14.347 1.00 0.00 C ATOM 461 CG ASN A 34 -4.420 13.152 14.541 1.00 0.00 C ATOM 462 OD1 ASN A 34 -3.691 12.223 14.320 1.00 0.00 O ATOM 463 ND2 ASN A 34 -3.966 14.325 14.903 1.00 0.00 N ATOM 0 H ASN A 34 -5.753 12.655 17.424 1.00 0.00 H new ATOM 0 HA ASN A 34 -7.697 12.437 15.321 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -6.092 12.407 13.463 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -6.328 14.001 14.151 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -2.962 14.474 15.006 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -4.616 15.090 15.082 1.00 0.00 H new ATOM 470 N LYS A 35 -6.517 10.090 14.786 1.00 0.00 N ATOM 471 CA LYS A 35 -6.257 8.652 14.939 1.00 0.00 C ATOM 472 C LYS A 35 -4.808 8.360 15.065 1.00 0.00 C ATOM 473 O LYS A 35 -4.418 7.498 15.798 1.00 0.00 O ATOM 474 CB LYS A 35 -6.841 7.815 13.816 1.00 0.00 C ATOM 475 CG LYS A 35 -6.728 6.303 14.062 1.00 0.00 C ATOM 476 CD LYS A 35 -7.171 5.476 12.867 1.00 0.00 C ATOM 477 CE LYS A 35 -7.101 3.975 13.173 1.00 0.00 C ATOM 478 NZ LYS A 35 -5.731 3.531 13.573 1.00 0.00 N ATOM 0 H LYS A 35 -6.937 10.350 13.894 1.00 0.00 H new ATOM 0 HA LYS A 35 -6.762 8.372 15.863 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -7.891 8.077 13.685 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -6.332 8.063 12.885 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -5.695 6.056 14.306 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -7.333 6.034 14.928 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -8.191 5.746 12.593 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -6.539 5.705 12.009 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -7.803 3.738 13.972 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -7.418 3.414 12.294 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -5.499 2.641 13.087 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -5.039 4.261 13.309 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -5.701 3.382 14.602 1.00 0.00 H new ATOM 492 N CYS A 36 -4.061 9.064 14.323 1.00 0.00 N ATOM 493 CA CYS A 36 -2.578 8.961 14.311 1.00 0.00 C ATOM 494 C CYS A 36 -2.045 9.105 15.703 1.00 0.00 C ATOM 495 O CYS A 36 -1.263 8.290 16.193 1.00 0.00 O ATOM 496 CB CYS A 36 -1.981 10.064 13.413 1.00 0.00 C ATOM 497 SG CYS A 36 -0.393 9.662 12.606 1.00 0.00 S ATOM 0 H CYS A 36 -4.424 9.760 13.672 1.00 0.00 H new ATOM 0 HA CYS A 36 -2.296 7.985 13.917 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -2.708 10.309 12.639 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -1.843 10.962 14.016 1.00 0.00 H new ATOM 0 HG CYS A 36 -0.007 10.670 11.882 1.00 0.00 H new ATOM 502 N ALA A 37 -2.607 10.057 16.353 1.00 0.00 N ATOM 503 CA ALA A 37 -2.217 10.462 17.683 1.00 0.00 C ATOM 504 C ALA A 37 -2.450 9.334 18.725 1.00 0.00 C ATOM 505 O ALA A 37 -1.626 9.096 19.610 1.00 0.00 O ATOM 506 CB ALA A 37 -3.021 11.689 18.021 1.00 0.00 C ATOM 0 H ALA A 37 -3.380 10.604 15.974 1.00 0.00 H new ATOM 0 HA ALA A 37 -1.149 10.677 17.712 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -2.758 12.032 19.022 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -2.804 12.476 17.299 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -4.084 11.448 17.987 1.00 0.00 H new ATOM 512 N PHE A 38 -3.558 8.648 18.599 1.00 0.00 N ATOM 513 CA PHE A 38 -3.933 7.574 19.541 1.00 0.00 C ATOM 514 C PHE A 38 -3.711 6.177 18.947 1.00 0.00 C ATOM 515 O PHE A 38 -3.945 5.177 19.608 1.00 0.00 O ATOM 516 CB PHE A 38 -5.407 7.778 19.951 1.00 0.00 C ATOM 517 CG PHE A 38 -5.988 6.802 20.947 1.00 0.00 C ATOM 518 CD1 PHE A 38 -5.430 6.645 22.198 1.00 0.00 C ATOM 519 CD2 PHE A 38 -7.107 6.058 20.625 1.00 0.00 C ATOM 520 CE1 PHE A 38 -5.977 5.764 23.104 1.00 0.00 C ATOM 521 CE2 PHE A 38 -7.654 5.177 21.526 1.00 0.00 C ATOM 522 CZ PHE A 38 -7.086 5.031 22.767 1.00 0.00 C ATOM 0 H PHE A 38 -4.235 8.802 17.852 1.00 0.00 H new ATOM 0 HA PHE A 38 -3.290 7.633 20.419 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -5.507 8.782 20.364 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -6.017 7.743 19.048 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -4.556 7.218 22.470 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -7.558 6.171 19.650 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -5.532 5.650 24.081 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -8.528 4.601 21.259 1.00 0.00 H new ATOM 0 HZ PHE A 38 -7.512 4.339 23.478 1.00 0.00 H new ATOM 532 N CYS A 39 -3.136 6.120 17.765 1.00 0.00 N ATOM 533 CA CYS A 39 -3.029 4.878 17.008 1.00 0.00 C ATOM 534 C CYS A 39 -2.233 3.884 17.760 1.00 0.00 C ATOM 535 O CYS A 39 -2.656 2.784 17.920 1.00 0.00 O ATOM 536 CB CYS A 39 -2.435 5.118 15.602 1.00 0.00 C ATOM 537 SG CYS A 39 -2.589 3.678 14.457 1.00 0.00 S ATOM 0 H CYS A 39 -2.728 6.929 17.297 1.00 0.00 H new ATOM 0 HA CYS A 39 -4.035 4.482 16.869 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -2.930 5.979 15.153 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -1.381 5.375 15.705 1.00 0.00 H new ATOM 0 HG CYS A 39 -2.064 3.980 13.307 1.00 0.00 H new ATOM 542 N LYS A 40 -1.186 4.353 18.363 1.00 0.00 N ATOM 543 CA LYS A 40 -0.209 3.581 19.043 1.00 0.00 C ATOM 544 C LYS A 40 -0.726 2.853 20.226 1.00 0.00 C ATOM 545 O LYS A 40 -0.220 1.832 20.644 1.00 0.00 O ATOM 546 CB LYS A 40 0.916 4.495 19.425 1.00 0.00 C ATOM 547 CG LYS A 40 0.580 5.943 19.966 1.00 0.00 C ATOM 548 CD LYS A 40 -0.086 5.971 21.355 1.00 0.00 C ATOM 549 CE LYS A 40 -0.289 7.406 21.876 1.00 0.00 C ATOM 550 NZ LYS A 40 -0.929 7.458 23.239 1.00 0.00 N ATOM 0 H LYS A 40 -0.983 5.352 18.392 1.00 0.00 H new ATOM 0 HA LYS A 40 0.130 2.798 18.365 1.00 0.00 H new ATOM 0 HB2 LYS A 40 1.507 3.988 20.188 1.00 0.00 H new ATOM 0 HB3 LYS A 40 1.556 4.611 18.551 1.00 0.00 H new ATOM 0 HG2 LYS A 40 1.502 6.524 20.008 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -0.078 6.440 19.252 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -1.050 5.466 21.304 1.00 0.00 H new ATOM 0 HD3 LYS A 40 0.529 5.414 22.062 1.00 0.00 H new ATOM 0 HE2 LYS A 40 0.676 7.911 21.915 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -0.909 7.958 21.169 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -1.284 8.419 23.419 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -1.720 6.783 23.277 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -0.225 7.208 23.963 1.00 0.00 H new ATOM 564 N ALA A 41 -1.648 3.419 20.766 1.00 0.00 N ATOM 565 CA ALA A 41 -2.323 2.872 21.890 1.00 0.00 C ATOM 566 C ALA A 41 -3.181 1.739 21.428 1.00 0.00 C ATOM 567 O ALA A 41 -3.274 0.696 22.081 1.00 0.00 O ATOM 568 CB ALA A 41 -3.171 3.913 22.433 1.00 0.00 C ATOM 0 H ALA A 41 -2.011 4.323 20.462 1.00 0.00 H new ATOM 0 HA ALA A 41 -1.616 2.515 22.639 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -3.708 3.529 23.301 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -2.558 4.763 22.732 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -3.887 4.231 21.675 1.00 0.00 H new ATOM 574 N ILE A 42 -3.738 1.913 20.242 1.00 0.00 N ATOM 575 CA ILE A 42 -4.657 0.959 19.703 1.00 0.00 C ATOM 576 C ILE A 42 -3.911 -0.248 19.295 1.00 0.00 C ATOM 577 O ILE A 42 -4.298 -1.376 19.590 1.00 0.00 O ATOM 578 CB ILE A 42 -5.309 1.600 18.514 1.00 0.00 C ATOM 579 CG1 ILE A 42 -6.160 2.685 19.023 1.00 0.00 C ATOM 580 CG2 ILE A 42 -6.065 0.608 17.706 1.00 0.00 C ATOM 581 CD1 ILE A 42 -6.404 3.743 18.036 1.00 0.00 C ATOM 0 H ILE A 42 -3.560 2.717 19.639 1.00 0.00 H new ATOM 0 HA ILE A 42 -5.410 0.666 20.434 1.00 0.00 H new ATOM 0 HB ILE A 42 -4.562 2.008 17.833 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -7.115 2.269 19.343 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -5.691 3.122 19.905 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -6.524 1.108 16.853 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -5.385 -0.166 17.350 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -6.842 0.154 18.321 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -7.039 4.512 18.476 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -5.454 4.185 17.734 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -6.900 3.319 17.163 1.00 0.00 H new ATOM 593 N VAL A 43 -2.833 0.030 18.660 1.00 0.00 N ATOM 594 CA VAL A 43 -1.903 -0.941 18.140 1.00 0.00 C ATOM 595 C VAL A 43 -1.498 -1.923 19.211 1.00 0.00 C ATOM 596 O VAL A 43 -1.651 -3.133 19.053 1.00 0.00 O ATOM 597 CB VAL A 43 -0.648 -0.235 17.634 1.00 0.00 C ATOM 598 CG1 VAL A 43 0.335 -1.212 17.019 1.00 0.00 C ATOM 599 CG2 VAL A 43 -0.999 0.860 16.667 1.00 0.00 C ATOM 0 H VAL A 43 -2.547 0.991 18.471 1.00 0.00 H new ATOM 0 HA VAL A 43 -2.394 -1.475 17.326 1.00 0.00 H new ATOM 0 HB VAL A 43 -0.159 0.219 18.496 1.00 0.00 H new ATOM 0 HG11 VAL A 43 1.215 -0.672 16.671 1.00 0.00 H new ATOM 0 HG12 VAL A 43 0.633 -1.947 17.766 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -0.136 -1.720 16.177 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -0.087 1.347 16.322 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -1.529 0.436 15.814 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -1.636 1.593 17.163 1.00 0.00 H new ATOM 609 N LYS A 44 -1.089 -1.380 20.321 1.00 0.00 N ATOM 610 CA LYS A 44 -0.558 -2.159 21.411 1.00 0.00 C ATOM 611 C LYS A 44 -1.597 -3.036 22.041 1.00 0.00 C ATOM 612 O LYS A 44 -1.335 -4.170 22.410 1.00 0.00 O ATOM 613 CB LYS A 44 0.064 -1.245 22.416 1.00 0.00 C ATOM 614 CG LYS A 44 1.327 -0.590 21.905 1.00 0.00 C ATOM 615 CD LYS A 44 1.965 0.318 22.935 1.00 0.00 C ATOM 616 CE LYS A 44 3.175 1.017 22.344 1.00 0.00 C ATOM 617 NZ LYS A 44 2.793 1.881 21.213 1.00 0.00 N ATOM 0 H LYS A 44 -1.113 -0.376 20.500 1.00 0.00 H new ATOM 0 HA LYS A 44 0.204 -2.829 21.013 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -0.654 -0.473 22.693 1.00 0.00 H new ATOM 0 HB3 LYS A 44 0.292 -1.808 23.321 1.00 0.00 H new ATOM 0 HG2 LYS A 44 2.040 -1.361 21.613 1.00 0.00 H new ATOM 0 HG3 LYS A 44 1.097 -0.013 21.009 1.00 0.00 H new ATOM 0 HD2 LYS A 44 1.240 1.057 23.277 1.00 0.00 H new ATOM 0 HD3 LYS A 44 2.263 -0.263 23.808 1.00 0.00 H new ATOM 0 HE2 LYS A 44 3.664 1.615 23.113 1.00 0.00 H new ATOM 0 HE3 LYS A 44 3.899 0.275 22.009 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 3.147 1.469 20.326 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 1.757 1.958 21.169 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 3.205 2.827 21.344 1.00 0.00 H new ATOM 631 N SER A 45 -2.764 -2.517 22.130 1.00 0.00 N ATOM 632 CA SER A 45 -3.864 -3.249 22.687 1.00 0.00 C ATOM 633 C SER A 45 -4.586 -4.106 21.619 1.00 0.00 C ATOM 634 O SER A 45 -5.696 -4.594 21.834 1.00 0.00 O ATOM 635 CB SER A 45 -4.801 -2.288 23.358 1.00 0.00 C ATOM 636 OG SER A 45 -4.096 -1.507 24.311 1.00 0.00 O ATOM 0 H SER A 45 -2.995 -1.573 21.822 1.00 0.00 H new ATOM 0 HA SER A 45 -3.484 -3.951 23.429 1.00 0.00 H new ATOM 0 HB2 SER A 45 -5.263 -1.639 22.614 1.00 0.00 H new ATOM 0 HB3 SER A 45 -5.606 -2.835 23.848 1.00 0.00 H new ATOM 0 HG SER A 45 -3.702 -0.727 23.867 1.00 0.00 H new ATOM 642 N GLY A 46 -3.969 -4.270 20.461 1.00 0.00 N ATOM 643 CA GLY A 46 -4.458 -5.162 19.497 1.00 0.00 C ATOM 644 C GLY A 46 -5.561 -4.667 18.650 1.00 0.00 C ATOM 645 O GLY A 46 -6.263 -5.475 18.017 1.00 0.00 O ATOM 0 H GLY A 46 -3.119 -3.776 20.190 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -3.632 -5.452 18.848 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -4.796 -6.065 20.006 1.00 0.00 H new ATOM 649 N GLY A 47 -5.784 -3.408 18.678 1.00 0.00 N ATOM 650 CA GLY A 47 -6.866 -2.840 17.934 1.00 0.00 C ATOM 651 C GLY A 47 -8.163 -3.047 18.656 1.00 0.00 C ATOM 652 O GLY A 47 -9.210 -2.723 18.152 1.00 0.00 O ATOM 0 H GLY A 47 -5.231 -2.736 19.211 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -6.692 -1.774 17.784 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -6.916 -3.297 16.946 1.00 0.00 H new ATOM 656 N LYS A 48 -8.073 -3.648 19.844 1.00 0.00 N ATOM 657 CA LYS A 48 -9.238 -3.915 20.645 1.00 0.00 C ATOM 658 C LYS A 48 -9.851 -2.662 21.242 1.00 0.00 C ATOM 659 O LYS A 48 -11.013 -2.665 21.626 1.00 0.00 O ATOM 660 CB LYS A 48 -8.916 -4.925 21.726 1.00 0.00 C ATOM 661 CG LYS A 48 -8.333 -6.241 21.194 1.00 0.00 C ATOM 662 CD LYS A 48 -9.168 -6.800 20.052 1.00 0.00 C ATOM 663 CE LYS A 48 -8.574 -8.081 19.480 1.00 0.00 C ATOM 664 NZ LYS A 48 -7.200 -7.867 18.946 1.00 0.00 N ATOM 0 H LYS A 48 -7.195 -3.955 20.262 1.00 0.00 H new ATOM 0 HA LYS A 48 -9.990 -4.333 19.976 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -8.207 -4.481 22.425 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -9.824 -5.142 22.288 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -7.311 -6.075 20.852 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -8.284 -6.971 22.002 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -10.180 -6.997 20.406 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -9.247 -6.053 19.262 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -8.547 -8.846 20.256 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -9.218 -8.456 18.685 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -7.008 -8.560 18.195 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -7.125 -6.905 18.557 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -6.507 -7.986 19.713 1.00 0.00 H new ATOM 678 N ILE A 49 -9.074 -1.614 21.357 1.00 0.00 N ATOM 679 CA ILE A 49 -9.618 -0.368 21.877 1.00 0.00 C ATOM 680 C ILE A 49 -10.560 0.266 20.854 1.00 0.00 C ATOM 681 O ILE A 49 -10.299 0.262 19.659 1.00 0.00 O ATOM 682 CB ILE A 49 -8.512 0.626 22.219 1.00 0.00 C ATOM 683 CG1 ILE A 49 -7.515 -0.013 23.145 1.00 0.00 C ATOM 684 CG2 ILE A 49 -9.085 1.889 22.871 1.00 0.00 C ATOM 685 CD1 ILE A 49 -6.274 0.785 23.296 1.00 0.00 C ATOM 0 H ILE A 49 -8.086 -1.588 21.107 1.00 0.00 H new ATOM 0 HA ILE A 49 -10.166 -0.607 22.789 1.00 0.00 H new ATOM 0 HB ILE A 49 -8.017 0.913 21.291 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -7.973 -0.152 24.124 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -7.260 -1.004 22.769 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -8.274 2.579 23.103 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -9.783 2.368 22.185 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -9.607 1.620 23.789 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -5.593 0.273 23.976 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -5.796 0.902 22.323 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -6.520 1.767 23.700 1.00 0.00 H new ATOM 697 N SER A 50 -11.606 0.822 21.353 1.00 0.00 N ATOM 698 CA SER A 50 -12.625 1.450 20.577 1.00 0.00 C ATOM 699 C SER A 50 -12.757 2.866 21.083 1.00 0.00 C ATOM 700 O SER A 50 -11.911 3.330 21.866 1.00 0.00 O ATOM 701 CB SER A 50 -13.933 0.679 20.766 1.00 0.00 C ATOM 702 OG SER A 50 -13.757 -0.691 20.446 1.00 0.00 O ATOM 0 H SER A 50 -11.786 0.855 22.356 1.00 0.00 H new ATOM 0 HA SER A 50 -12.383 1.456 19.514 1.00 0.00 H new ATOM 0 HB2 SER A 50 -14.273 0.776 21.797 1.00 0.00 H new ATOM 0 HB3 SER A 50 -14.709 1.109 20.133 1.00 0.00 H new ATOM 0 HG SER A 50 -14.603 -1.168 20.574 1.00 0.00 H new ATOM 708 N LEU A 51 -13.715 3.583 20.608 1.00 0.00 N ATOM 709 CA LEU A 51 -13.975 4.810 21.048 1.00 0.00 C ATOM 710 C LEU A 51 -14.936 4.861 22.229 1.00 0.00 C ATOM 711 O LEU A 51 -15.874 4.084 22.314 1.00 0.00 O ATOM 712 CB LEU A 51 -14.538 5.564 19.971 1.00 0.00 C ATOM 713 CG LEU A 51 -14.670 6.935 20.325 1.00 0.00 C ATOM 714 CD1 LEU A 51 -13.314 7.487 20.490 1.00 0.00 C ATOM 715 CD2 LEU A 51 -15.448 7.617 19.352 1.00 0.00 C ATOM 0 H LEU A 51 -14.340 3.267 19.866 1.00 0.00 H new ATOM 0 HA LEU A 51 -13.030 5.223 21.400 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -13.906 5.472 19.088 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -15.514 5.157 19.708 1.00 0.00 H new ATOM 0 HG LEU A 51 -15.203 7.060 21.267 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -13.381 8.540 20.762 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -12.792 6.941 21.276 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -12.765 7.389 19.554 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -15.543 8.666 19.632 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -14.960 7.544 18.380 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -16.438 7.165 19.296 1.00 0.00 H new ATOM 727 N LYS A 52 -14.646 5.754 23.141 1.00 0.00 N ATOM 728 CA LYS A 52 -15.426 6.038 24.220 1.00 0.00 C ATOM 729 C LYS A 52 -16.250 7.295 23.986 1.00 0.00 C ATOM 730 O LYS A 52 -17.425 7.350 24.311 1.00 0.00 O ATOM 731 CB LYS A 52 -14.490 6.183 25.341 1.00 0.00 C ATOM 732 CG LYS A 52 -15.042 6.775 26.524 1.00 0.00 C ATOM 733 CD LYS A 52 -14.046 6.736 27.677 1.00 0.00 C ATOM 734 CE LYS A 52 -14.647 7.258 28.974 1.00 0.00 C ATOM 735 NZ LYS A 52 -15.050 8.677 28.876 1.00 0.00 N ATOM 0 H LYS A 52 -13.794 6.314 23.107 1.00 0.00 H new ATOM 0 HA LYS A 52 -16.157 5.255 24.420 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -14.098 5.198 25.596 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -13.645 6.787 25.012 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -15.325 7.808 26.319 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -15.952 6.246 26.808 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -13.703 5.712 27.824 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -13.170 7.332 27.419 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -15.515 6.654 29.238 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -13.922 7.144 29.780 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -14.982 9.123 29.813 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -14.421 9.171 28.211 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -16.030 8.737 28.534 1.00 0.00 H new ATOM 749 N HIS A 53 -15.633 8.269 23.422 1.00 0.00 N ATOM 750 CA HIS A 53 -16.302 9.573 23.188 1.00 0.00 C ATOM 751 C HIS A 53 -15.973 10.127 21.844 1.00 0.00 C ATOM 752 O HIS A 53 -14.799 10.127 21.449 1.00 0.00 O ATOM 753 CB HIS A 53 -15.875 10.699 24.174 1.00 0.00 C ATOM 754 CG HIS A 53 -16.351 10.665 25.593 1.00 0.00 C ATOM 755 ND1 HIS A 53 -16.239 11.757 26.430 1.00 0.00 N ATOM 756 CD2 HIS A 53 -16.911 9.687 26.334 1.00 0.00 C ATOM 757 CE1 HIS A 53 -16.716 11.427 27.620 1.00 0.00 C ATOM 758 NE2 HIS A 53 -17.140 10.165 27.628 1.00 0.00 N ATOM 0 H HIS A 53 -14.666 8.225 23.101 1.00 0.00 H new ATOM 0 HA HIS A 53 -17.358 9.331 23.311 1.00 0.00 H new ATOM 0 HB2 HIS A 53 -14.785 10.715 24.197 1.00 0.00 H new ATOM 0 HB3 HIS A 53 -16.199 11.647 23.745 1.00 0.00 H new ATOM 0 HD1 HIS A 53 -15.853 12.666 26.174 1.00 0.00 H new ATOM 0 HD2 HIS A 53 -17.145 8.693 25.984 1.00 0.00 H new ATOM 0 HE1 HIS A 53 -16.756 12.092 28.470 1.00 0.00 H new ATOM 766 N PRO A 54 -16.975 10.583 21.097 1.00 0.00 N ATOM 767 CA PRO A 54 -16.729 11.433 19.965 1.00 0.00 C ATOM 768 C PRO A 54 -16.416 12.802 20.558 1.00 0.00 C ATOM 769 O PRO A 54 -17.290 13.460 21.130 1.00 0.00 O ATOM 770 CB PRO A 54 -18.073 11.459 19.205 1.00 0.00 C ATOM 771 CG PRO A 54 -18.941 10.448 19.887 1.00 0.00 C ATOM 772 CD PRO A 54 -18.403 10.302 21.278 1.00 0.00 C ATOM 0 HA PRO A 54 -15.921 11.121 19.303 1.00 0.00 H new ATOM 0 HB2 PRO A 54 -18.524 12.451 19.240 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -17.933 11.210 18.153 1.00 0.00 H new ATOM 0 HG2 PRO A 54 -19.980 10.776 19.905 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -18.917 9.495 19.359 1.00 0.00 H new ATOM 0 HD2 PRO A 54 -18.870 11.003 21.969 1.00 0.00 H new ATOM 0 HD3 PRO A 54 -18.573 9.301 21.676 1.00 0.00 H new ATOM 780 N GLY A 55 -15.194 13.199 20.461 1.00 0.00 N ATOM 781 CA GLY A 55 -14.750 14.353 21.169 1.00 0.00 C ATOM 782 C GLY A 55 -13.864 13.918 22.310 1.00 0.00 C ATOM 783 O GLY A 55 -13.637 12.722 22.500 1.00 0.00 O ATOM 0 H GLY A 55 -14.480 12.740 19.896 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -14.203 15.018 20.500 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -15.604 14.914 21.548 1.00 0.00 H new ATOM 787 N LYS A 56 -13.317 14.861 23.017 1.00 0.00 N ATOM 788 CA LYS A 56 -12.494 14.594 24.148 1.00 0.00 C ATOM 789 C LYS A 56 -13.266 14.050 25.339 1.00 0.00 C ATOM 790 O LYS A 56 -14.504 14.022 25.372 1.00 0.00 O ATOM 791 CB LYS A 56 -11.796 15.889 24.589 1.00 0.00 C ATOM 792 CG LYS A 56 -12.736 16.951 25.191 1.00 0.00 C ATOM 793 CD LYS A 56 -11.965 18.147 25.772 1.00 0.00 C ATOM 794 CE LYS A 56 -11.130 17.767 27.011 1.00 0.00 C ATOM 795 NZ LYS A 56 -11.967 17.406 28.190 1.00 0.00 N ATOM 0 H LYS A 56 -13.435 15.854 22.817 1.00 0.00 H new ATOM 0 HA LYS A 56 -11.780 13.833 23.835 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -11.031 15.641 25.324 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -11.284 16.321 23.729 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -13.423 17.303 24.422 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -13.341 16.496 25.975 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -11.307 18.557 25.006 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -12.670 18.934 26.041 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -10.482 16.927 26.762 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -10.481 18.602 27.275 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -11.453 16.726 28.786 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -12.176 18.262 28.743 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -12.857 16.978 27.866 1.00 0.00 H new ATOM 809 N CYS A 57 -12.512 13.603 26.280 1.00 0.00 N ATOM 810 CA CYS A 57 -13.022 13.322 27.583 1.00 0.00 C ATOM 811 C CYS A 57 -12.782 14.554 28.416 1.00 0.00 C ATOM 812 O CYS A 57 -11.677 14.736 28.935 1.00 0.00 O ATOM 813 CB CYS A 57 -12.381 12.079 28.202 1.00 0.00 C ATOM 814 SG CYS A 57 -13.073 10.498 27.577 1.00 0.00 S ATOM 815 OXT CYS A 57 -13.653 15.444 28.417 1.00 0.00 O ATOM 0 H CYS A 57 -11.515 13.419 26.170 1.00 0.00 H new ATOM 0 HA CYS A 57 -14.086 13.092 27.532 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -11.309 12.098 28.005 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -12.507 12.117 29.284 1.00 0.00 H new