USER MOD reduce.3.24.130724 H: found=0, std=0, add=297, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 292 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 CYS SG : rot 161:sc= 0.874 USER MOD Set 1.2: A 30 CYS SG : rot -33:sc= -1.78! USER MOD Set 1.3: A 60 CYS SG : rot -127:sc= 1.45 USER MOD Set 1.4: A 63 CYS SG : rot 106:sc= -2.04! USER MOD Single : A 24 MET CE :methyl -114:sc= -2.09 (180deg=-4.76!) USER MOD Single : A 25 MET CE :methyl -146:sc= -4.45! (180deg=-9.3!) USER MOD Single : A 26 GLN : amide:sc= -0.295 K(o=-0.29,f=-1) USER MOD Single : A 29 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.135) USER MOD Single : A 35 HIS :FLIP no HD1:sc= -0.377 F(o=-1.3,f=-0.38) USER MOD Single : A 36 SER OG : rot 180:sc= -0.125 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 CYS SG : rot 180:sc= 0 USER MOD Single : A 40 ASN : amide:sc= -0.0362 X(o=-0.036,f=-0.14) USER MOD Single : A 42 SER OG : rot 180:sc= -0.115 USER MOD Single : A 45 MET CE :methyl 171:sc= -6.9! (180deg=-6.97!) USER MOD Single : A 46 TYR OH : rot 125:sc= -0.854 USER MOD Single : A 50 SER OG : rot 82:sc= 1.17 USER MOD Single : A 51 ASN : amide:sc= -0.276 X(o=-0.28,f=-0.15) USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD Single : A 58 TYR OH : rot 30:sc= -2.71! USER MOD Single : A 59 THR OG1 : rot 180:sc= 0 USER MOD Single : A 62 ASN : amide:sc= -0.521 X(o=-0.52,f=-0.064) USER MOD ----------------------------------------------------------------- ATOM 330 N MET A 24 -7.120 -4.011 1.486 1.00 0.00 N ATOM 331 CA MET A 24 -5.741 -3.545 1.385 1.00 0.00 C ATOM 332 C MET A 24 -4.921 -3.987 2.586 1.00 0.00 C ATOM 333 O MET A 24 -5.470 -4.352 3.624 1.00 0.00 O ATOM 334 CB MET A 24 -5.702 -2.029 1.262 1.00 0.00 C ATOM 335 CG MET A 24 -5.949 -1.551 -0.151 1.00 0.00 C ATOM 336 SD MET A 24 -6.424 0.175 -0.215 1.00 0.00 S ATOM 337 CE MET A 24 -4.812 0.937 -0.224 1.00 0.00 C ATOM 0 HA MET A 24 -5.304 -3.989 0.490 1.00 0.00 H new ATOM 0 HB2 MET A 24 -6.452 -1.596 1.924 1.00 0.00 H new ATOM 0 HB3 MET A 24 -4.731 -1.666 1.599 1.00 0.00 H new ATOM 0 HG2 MET A 24 -5.047 -1.699 -0.745 1.00 0.00 H new ATOM 0 HG3 MET A 24 -6.732 -2.158 -0.605 1.00 0.00 H new ATOM 0 HE1 MET A 24 -4.671 1.502 0.697 1.00 0.00 H new ATOM 0 HE2 MET A 24 -4.045 0.166 -0.297 1.00 0.00 H new ATOM 0 HE3 MET A 24 -4.732 1.610 -1.078 1.00 0.00 H new ATOM 347 N MET A 25 -3.602 -3.953 2.437 1.00 0.00 N ATOM 348 CA MET A 25 -2.707 -4.358 3.514 1.00 0.00 C ATOM 349 C MET A 25 -1.934 -3.184 4.082 1.00 0.00 C ATOM 350 O MET A 25 -1.664 -2.212 3.388 1.00 0.00 O ATOM 351 CB MET A 25 -1.720 -5.396 3.022 1.00 0.00 C ATOM 352 CG MET A 25 -0.823 -5.934 4.117 1.00 0.00 C ATOM 353 SD MET A 25 -1.698 -6.973 5.292 1.00 0.00 S ATOM 354 CE MET A 25 -1.483 -8.560 4.499 1.00 0.00 C ATOM 0 H MET A 25 -3.130 -3.651 1.585 1.00 0.00 H new ATOM 0 HA MET A 25 -3.333 -4.777 4.302 1.00 0.00 H new ATOM 0 HB2 MET A 25 -2.268 -6.223 2.571 1.00 0.00 H new ATOM 0 HB3 MET A 25 -1.102 -4.958 2.238 1.00 0.00 H new ATOM 0 HG2 MET A 25 -0.012 -6.507 3.667 1.00 0.00 H new ATOM 0 HG3 MET A 25 -0.366 -5.099 4.648 1.00 0.00 H new ATOM 0 HE1 MET A 25 -2.365 -9.176 4.673 1.00 0.00 H new ATOM 0 HE2 MET A 25 -1.347 -8.416 3.427 1.00 0.00 H new ATOM 0 HE3 MET A 25 -0.606 -9.057 4.912 1.00 0.00 H new ATOM 364 N GLN A 26 -1.564 -3.299 5.347 1.00 0.00 N ATOM 365 CA GLN A 26 -0.799 -2.258 6.022 1.00 0.00 C ATOM 366 C GLN A 26 0.695 -2.575 6.035 1.00 0.00 C ATOM 367 O GLN A 26 1.136 -3.495 6.724 1.00 0.00 O ATOM 368 CB GLN A 26 -1.307 -2.076 7.450 1.00 0.00 C ATOM 369 CG GLN A 26 -1.244 -0.640 7.939 1.00 0.00 C ATOM 370 CD GLN A 26 -1.841 -0.475 9.321 1.00 0.00 C ATOM 371 OE1 GLN A 26 -2.868 -1.074 9.639 1.00 0.00 O ATOM 372 NE2 GLN A 26 -1.199 0.337 10.151 1.00 0.00 N ATOM 0 H GLN A 26 -1.781 -4.106 5.931 1.00 0.00 H new ATOM 0 HA GLN A 26 -0.938 -1.331 5.466 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -2.338 -2.426 7.507 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -0.719 -2.705 8.119 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -0.206 -0.309 7.953 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -1.775 0.004 7.237 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -0.351 0.813 9.844 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -1.554 0.485 11.096 1.00 0.00 H new ATOM 381 N CYS A 27 1.475 -1.805 5.283 1.00 0.00 N ATOM 382 CA CYS A 27 2.911 -2.008 5.230 1.00 0.00 C ATOM 383 C CYS A 27 3.529 -1.861 6.626 1.00 0.00 C ATOM 384 O CYS A 27 2.937 -1.251 7.510 1.00 0.00 O ATOM 385 CB CYS A 27 3.520 -1.009 4.246 1.00 0.00 C ATOM 386 SG CYS A 27 5.317 -1.073 4.125 1.00 0.00 S ATOM 0 H CYS A 27 1.134 -1.037 4.704 1.00 0.00 H new ATOM 0 HA CYS A 27 3.125 -3.020 4.885 1.00 0.00 H new ATOM 0 HB2 CYS A 27 3.096 -1.188 3.258 1.00 0.00 H new ATOM 0 HB3 CYS A 27 3.225 -0.002 4.542 1.00 0.00 H new ATOM 0 HG CYS A 27 5.697 -0.515 3.014 1.00 0.00 H new ATOM 391 N GLY A 28 4.712 -2.437 6.824 1.00 0.00 N ATOM 392 CA GLY A 28 5.368 -2.358 8.121 1.00 0.00 C ATOM 393 C GLY A 28 6.469 -1.318 8.144 1.00 0.00 C ATOM 394 O GLY A 28 6.906 -0.882 9.210 1.00 0.00 O ATOM 0 H GLY A 28 5.228 -2.956 6.113 1.00 0.00 H new ATOM 0 HA2 GLY A 28 4.629 -2.119 8.886 1.00 0.00 H new ATOM 0 HA3 GLY A 28 5.786 -3.332 8.375 1.00 0.00 H new ATOM 398 N LYS A 29 6.914 -0.920 6.960 1.00 0.00 N ATOM 399 CA LYS A 29 7.965 0.073 6.825 1.00 0.00 C ATOM 400 C LYS A 29 7.370 1.477 6.832 1.00 0.00 C ATOM 401 O LYS A 29 7.723 2.306 7.670 1.00 0.00 O ATOM 402 CB LYS A 29 8.733 -0.153 5.521 1.00 0.00 C ATOM 403 CG LYS A 29 10.209 -0.458 5.718 1.00 0.00 C ATOM 404 CD LYS A 29 10.822 -1.070 4.469 1.00 0.00 C ATOM 405 CE LYS A 29 11.982 -1.992 4.808 1.00 0.00 C ATOM 406 NZ LYS A 29 12.986 -1.331 5.688 1.00 0.00 N ATOM 0 H LYS A 29 6.558 -1.275 6.073 1.00 0.00 H new ATOM 0 HA LYS A 29 8.649 -0.027 7.668 1.00 0.00 H new ATOM 0 HB2 LYS A 29 8.271 -0.978 4.978 1.00 0.00 H new ATOM 0 HB3 LYS A 29 8.636 0.735 4.896 1.00 0.00 H new ATOM 0 HG2 LYS A 29 10.740 0.459 5.974 1.00 0.00 H new ATOM 0 HG3 LYS A 29 10.332 -1.142 6.558 1.00 0.00 H new ATOM 0 HD2 LYS A 29 10.060 -1.628 3.925 1.00 0.00 H new ATOM 0 HD3 LYS A 29 11.169 -0.276 3.807 1.00 0.00 H new ATOM 0 HE2 LYS A 29 11.601 -2.886 5.301 1.00 0.00 H new ATOM 0 HE3 LYS A 29 12.466 -2.318 3.887 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 13.848 -1.912 5.729 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 13.219 -0.393 5.305 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 12.593 -1.226 6.645 1.00 0.00 H new ATOM 420 N CYS A 30 6.459 1.736 5.902 1.00 0.00 N ATOM 421 CA CYS A 30 5.818 3.038 5.814 1.00 0.00 C ATOM 422 C CYS A 30 4.377 2.970 6.314 1.00 0.00 C ATOM 423 O CYS A 30 3.671 3.977 6.358 1.00 0.00 O ATOM 424 CB CYS A 30 5.882 3.558 4.379 1.00 0.00 C ATOM 425 SG CYS A 30 5.040 2.521 3.172 1.00 0.00 S ATOM 0 H CYS A 30 6.150 1.063 5.201 1.00 0.00 H new ATOM 0 HA CYS A 30 6.355 3.736 6.456 1.00 0.00 H new ATOM 0 HB2 CYS A 30 5.447 4.557 4.348 1.00 0.00 H new ATOM 0 HB3 CYS A 30 6.928 3.657 4.088 1.00 0.00 H new ATOM 0 HG CYS A 30 5.131 1.275 3.532 1.00 0.00 H new ATOM 430 N ASP A 31 3.953 1.768 6.700 1.00 0.00 N ATOM 431 CA ASP A 31 2.609 1.543 7.209 1.00 0.00 C ATOM 432 C ASP A 31 1.540 1.917 6.185 1.00 0.00 C ATOM 433 O ASP A 31 0.372 2.083 6.533 1.00 0.00 O ATOM 434 CB ASP A 31 2.394 2.318 8.510 1.00 0.00 C ATOM 435 CG ASP A 31 2.660 1.463 9.735 1.00 0.00 C ATOM 436 OD1 ASP A 31 3.844 1.218 10.042 1.00 0.00 O ATOM 437 OD2 ASP A 31 1.681 1.035 10.381 1.00 0.00 O ATOM 0 H ASP A 31 4.531 0.929 6.668 1.00 0.00 H new ATOM 0 HA ASP A 31 2.511 0.476 7.409 1.00 0.00 H new ATOM 0 HB2 ASP A 31 3.051 3.188 8.526 1.00 0.00 H new ATOM 0 HB3 ASP A 31 1.370 2.691 8.544 1.00 0.00 H new ATOM 442 N ARG A 32 1.946 2.042 4.925 1.00 0.00 N ATOM 443 CA ARG A 32 1.018 2.388 3.857 1.00 0.00 C ATOM 444 C ARG A 32 0.140 1.201 3.485 1.00 0.00 C ATOM 445 O ARG A 32 0.571 0.049 3.545 1.00 0.00 O ATOM 446 CB ARG A 32 1.774 2.879 2.629 1.00 0.00 C ATOM 447 CG ARG A 32 1.831 4.394 2.503 1.00 0.00 C ATOM 448 CD ARG A 32 2.426 5.081 3.725 1.00 0.00 C ATOM 449 NE ARG A 32 3.669 5.789 3.416 1.00 0.00 N ATOM 450 CZ ARG A 32 3.804 6.702 2.455 1.00 0.00 C ATOM 451 NH1 ARG A 32 2.763 7.075 1.719 1.00 0.00 N ATOM 452 NH2 ARG A 32 4.989 7.257 2.238 1.00 0.00 N ATOM 0 H ARG A 32 2.910 1.909 4.620 1.00 0.00 H new ATOM 0 HA ARG A 32 0.376 3.189 4.223 1.00 0.00 H new ATOM 0 HB2 ARG A 32 2.791 2.489 2.661 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.303 2.468 1.736 1.00 0.00 H new ATOM 0 HG2 ARG A 32 2.421 4.656 1.625 1.00 0.00 H new ATOM 0 HG3 ARG A 32 0.824 4.775 2.336 1.00 0.00 H new ATOM 0 HD2 ARG A 32 1.701 5.786 4.131 1.00 0.00 H new ATOM 0 HD3 ARG A 32 2.617 4.338 4.499 1.00 0.00 H new ATOM 0 HE ARG A 32 4.492 5.567 3.977 1.00 0.00 H new ATOM 0 HH11 ARG A 32 1.846 6.661 1.886 1.00 0.00 H new ATOM 0 HH12 ARG A 32 2.881 7.775 0.987 1.00 0.00 H new ATOM 0 HH21 ARG A 32 5.791 6.984 2.806 1.00 0.00 H new ATOM 0 HH22 ARG A 32 5.098 7.956 1.504 1.00 0.00 H new ATOM 466 N TRP A 33 -1.096 1.495 3.104 1.00 0.00 N ATOM 467 CA TRP A 33 -2.040 0.458 2.721 1.00 0.00 C ATOM 468 C TRP A 33 -1.912 0.100 1.243 1.00 0.00 C ATOM 469 O TRP A 33 -2.041 0.963 0.375 1.00 0.00 O ATOM 470 CB TRP A 33 -3.470 0.902 3.031 1.00 0.00 C ATOM 471 CG TRP A 33 -3.791 0.871 4.494 1.00 0.00 C ATOM 472 CD1 TRP A 33 -3.671 1.901 5.382 1.00 0.00 C ATOM 473 CD2 TRP A 33 -4.283 -0.247 5.241 1.00 0.00 C ATOM 474 NE1 TRP A 33 -4.055 1.490 6.634 1.00 0.00 N ATOM 475 CE2 TRP A 33 -4.435 0.176 6.573 1.00 0.00 C ATOM 476 CE3 TRP A 33 -4.607 -1.564 4.911 1.00 0.00 C ATOM 477 CZ2 TRP A 33 -4.900 -0.672 7.574 1.00 0.00 C ATOM 478 CZ3 TRP A 33 -5.070 -2.403 5.908 1.00 0.00 C ATOM 479 CH2 TRP A 33 -5.211 -1.954 7.224 1.00 0.00 C ATOM 0 H TRP A 33 -1.467 2.444 3.052 1.00 0.00 H new ATOM 0 HA TRP A 33 -1.806 -0.433 3.303 1.00 0.00 H new ATOM 0 HB2 TRP A 33 -3.620 1.914 2.654 1.00 0.00 H new ATOM 0 HB3 TRP A 33 -4.168 0.256 2.498 1.00 0.00 H new ATOM 0 HD1 TRP A 33 -3.325 2.894 5.135 1.00 0.00 H new ATOM 0 HE1 TRP A 33 -4.057 2.069 7.473 1.00 0.00 H new ATOM 0 HE3 TRP A 33 -4.498 -1.921 3.897 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 -5.011 -0.328 8.592 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 -5.327 -3.423 5.665 1.00 0.00 H new ATOM 0 HH2 TRP A 33 -5.573 -2.635 7.979 1.00 0.00 H new ATOM 490 N VAL A 34 -1.654 -1.173 0.959 1.00 0.00 N ATOM 491 CA VAL A 34 -1.507 -1.636 -0.417 1.00 0.00 C ATOM 492 C VAL A 34 -2.671 -2.544 -0.812 1.00 0.00 C ATOM 493 O VAL A 34 -3.169 -3.321 0.003 1.00 0.00 O ATOM 494 CB VAL A 34 -0.189 -2.420 -0.607 1.00 0.00 C ATOM 495 CG1 VAL A 34 0.056 -2.720 -2.083 1.00 0.00 C ATOM 496 CG2 VAL A 34 0.984 -1.664 0.001 1.00 0.00 C ATOM 0 H VAL A 34 -1.542 -1.902 1.663 1.00 0.00 H new ATOM 0 HA VAL A 34 -1.496 -0.750 -1.052 1.00 0.00 H new ATOM 0 HB VAL A 34 -0.281 -3.371 -0.083 1.00 0.00 H new ATOM 0 HG11 VAL A 34 0.989 -3.272 -2.192 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -0.767 -3.318 -2.474 1.00 0.00 H new ATOM 0 HG13 VAL A 34 0.121 -1.784 -2.638 1.00 0.00 H new ATOM 0 HG21 VAL A 34 1.900 -2.236 -0.145 1.00 0.00 H new ATOM 0 HG22 VAL A 34 1.081 -0.692 -0.484 1.00 0.00 H new ATOM 0 HG23 VAL A 34 0.812 -1.522 1.068 1.00 0.00 H new ATOM 506 N HIS A 35 -3.096 -2.447 -2.069 1.00 0.00 N ATOM 507 CA HIS A 35 -4.198 -3.266 -2.576 1.00 0.00 C ATOM 508 C HIS A 35 -3.868 -4.749 -2.429 1.00 0.00 C ATOM 509 O HIS A 35 -2.870 -5.226 -2.967 1.00 0.00 O ATOM 510 CB HIS A 35 -4.438 -2.963 -4.049 1.00 0.00 C ATOM 511 CG HIS A 35 -5.645 -2.130 -4.347 1.00 0.00 C ATOM 512 ND1 HIS A 35 -6.648 -1.735 -3.527 1.00 0.00 N flip ATOM 513 CD2 HIS A 35 -5.879 -1.643 -5.616 1.00 0.00 C flip ATOM 514 CE1 HIS A 35 -7.516 -0.996 -4.289 1.00 0.00 C flip ATOM 515 NE2 HIS A 35 -7.012 -0.968 -5.534 1.00 0.00 N flip ATOM 0 H HIS A 35 -2.695 -1.810 -2.757 1.00 0.00 H new ATOM 0 HA HIS A 35 -5.092 -3.031 -1.998 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -3.560 -2.453 -4.445 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -4.528 -3.907 -4.586 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -5.265 -1.784 -6.493 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -8.429 -0.527 -3.953 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -7.450 -0.485 -6.319 1.00 0.00 H new ATOM 523 N SER A 36 -4.703 -5.472 -1.695 1.00 0.00 N ATOM 524 CA SER A 36 -4.483 -6.899 -1.478 1.00 0.00 C ATOM 525 C SER A 36 -4.476 -7.714 -2.780 1.00 0.00 C ATOM 526 O SER A 36 -3.605 -8.550 -2.984 1.00 0.00 O ATOM 527 CB SER A 36 -5.516 -7.469 -0.501 1.00 0.00 C ATOM 528 OG SER A 36 -6.649 -7.986 -1.177 1.00 0.00 O ATOM 0 H SER A 36 -5.536 -5.098 -1.241 1.00 0.00 H new ATOM 0 HA SER A 36 -3.488 -6.990 -1.043 1.00 0.00 H new ATOM 0 HB2 SER A 36 -5.057 -8.258 0.095 1.00 0.00 H new ATOM 0 HB3 SER A 36 -5.831 -6.689 0.192 1.00 0.00 H new ATOM 0 HG SER A 36 -7.286 -8.343 -0.523 1.00 0.00 H new ATOM 534 N LYS A 37 -5.460 -7.501 -3.643 1.00 0.00 N ATOM 535 CA LYS A 37 -5.555 -8.262 -4.889 1.00 0.00 C ATOM 536 C LYS A 37 -4.632 -7.712 -5.973 1.00 0.00 C ATOM 537 O LYS A 37 -4.023 -8.467 -6.730 1.00 0.00 O ATOM 538 CB LYS A 37 -7.003 -8.266 -5.383 1.00 0.00 C ATOM 539 CG LYS A 37 -7.579 -9.658 -5.589 1.00 0.00 C ATOM 540 CD LYS A 37 -9.096 -9.652 -5.485 1.00 0.00 C ATOM 541 CE LYS A 37 -9.560 -9.607 -4.037 1.00 0.00 C ATOM 542 NZ LYS A 37 -10.462 -10.745 -3.706 1.00 0.00 N ATOM 0 H LYS A 37 -6.201 -6.813 -3.508 1.00 0.00 H new ATOM 0 HA LYS A 37 -5.233 -9.282 -4.678 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -7.623 -7.729 -4.665 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -7.057 -7.718 -6.324 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -7.281 -10.035 -6.567 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -7.165 -10.339 -4.845 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -9.494 -8.791 -6.022 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -9.498 -10.543 -5.968 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -8.693 -9.628 -3.377 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -10.079 -8.667 -3.851 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -10.755 -10.677 -2.711 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -11.302 -10.711 -4.318 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -9.959 -11.642 -3.858 1.00 0.00 H new ATOM 556 N CYS A 38 -4.550 -6.395 -6.052 1.00 0.00 N ATOM 557 CA CYS A 38 -3.723 -5.735 -7.052 1.00 0.00 C ATOM 558 C CYS A 38 -2.250 -6.089 -6.882 1.00 0.00 C ATOM 559 O CYS A 38 -1.563 -6.397 -7.854 1.00 0.00 O ATOM 560 CB CYS A 38 -3.916 -4.230 -6.947 1.00 0.00 C ATOM 561 SG CYS A 38 -3.928 -3.347 -8.520 1.00 0.00 S ATOM 0 H CYS A 38 -5.049 -5.757 -5.432 1.00 0.00 H new ATOM 0 HA CYS A 38 -4.032 -6.081 -8.039 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -4.857 -4.035 -6.432 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -3.121 -3.820 -6.324 1.00 0.00 H new ATOM 0 HG CYS A 38 -4.101 -2.077 -8.303 1.00 0.00 H new ATOM 566 N GLU A 39 -1.766 -6.051 -5.644 1.00 0.00 N ATOM 567 CA GLU A 39 -0.371 -6.376 -5.367 1.00 0.00 C ATOM 568 C GLU A 39 -0.104 -7.878 -5.557 1.00 0.00 C ATOM 569 O GLU A 39 0.953 -8.379 -5.183 1.00 0.00 O ATOM 570 CB GLU A 39 -0.001 -5.923 -3.947 1.00 0.00 C ATOM 571 CG GLU A 39 1.450 -6.179 -3.556 1.00 0.00 C ATOM 572 CD GLU A 39 2.405 -5.137 -4.106 1.00 0.00 C ATOM 573 OE1 GLU A 39 1.977 -3.979 -4.293 1.00 0.00 O ATOM 574 OE2 GLU A 39 3.583 -5.479 -4.344 1.00 0.00 O ATOM 0 H GLU A 39 -2.315 -5.800 -4.822 1.00 0.00 H new ATOM 0 HA GLU A 39 0.259 -5.842 -6.078 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -0.205 -4.856 -3.856 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -0.650 -6.434 -3.236 1.00 0.00 H new ATOM 0 HG2 GLU A 39 1.529 -6.199 -2.469 1.00 0.00 H new ATOM 0 HG3 GLU A 39 1.749 -7.164 -3.916 1.00 0.00 H new ATOM 581 N ASN A 40 -1.057 -8.594 -6.158 1.00 0.00 N ATOM 582 CA ASN A 40 -0.898 -10.022 -6.406 1.00 0.00 C ATOM 583 C ASN A 40 -0.809 -10.810 -5.102 1.00 0.00 C ATOM 584 O ASN A 40 -0.175 -11.863 -5.046 1.00 0.00 O ATOM 585 CB ASN A 40 0.347 -10.274 -7.260 1.00 0.00 C ATOM 586 CG ASN A 40 0.251 -11.569 -8.039 1.00 0.00 C ATOM 587 OD1 ASN A 40 0.664 -12.627 -7.563 1.00 0.00 O ATOM 588 ND2 ASN A 40 -0.301 -11.494 -9.245 1.00 0.00 N ATOM 0 H ASN A 40 -1.944 -8.206 -6.480 1.00 0.00 H new ATOM 0 HA ASN A 40 -1.780 -10.367 -6.946 1.00 0.00 H new ATOM 0 HB2 ASN A 40 0.485 -9.444 -7.953 1.00 0.00 H new ATOM 0 HB3 ASN A 40 1.227 -10.302 -6.618 1.00 0.00 H new ATOM 0 HD21 ASN A 40 -0.396 -12.334 -9.816 1.00 0.00 H new ATOM 0 HD22 ASN A 40 -0.630 -10.596 -9.600 1.00 0.00 H new ATOM 595 N LEU A 41 -1.454 -10.301 -4.059 1.00 0.00 N ATOM 596 CA LEU A 41 -1.450 -10.970 -2.763 1.00 0.00 C ATOM 597 C LEU A 41 -2.520 -12.056 -2.706 1.00 0.00 C ATOM 598 O LEU A 41 -3.706 -11.755 -2.591 1.00 0.00 O ATOM 599 CB LEU A 41 -1.705 -9.966 -1.641 1.00 0.00 C ATOM 600 CG LEU A 41 -0.479 -9.223 -1.126 1.00 0.00 C ATOM 601 CD1 LEU A 41 -0.883 -7.897 -0.520 1.00 0.00 C ATOM 602 CD2 LEU A 41 0.251 -10.058 -0.098 1.00 0.00 C ATOM 0 H LEU A 41 -1.985 -9.430 -4.085 1.00 0.00 H new ATOM 0 HA LEU A 41 -0.469 -11.426 -2.632 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -2.430 -9.232 -1.993 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -2.165 -10.493 -0.805 1.00 0.00 H new ATOM 0 HG LEU A 41 0.189 -9.038 -1.967 1.00 0.00 H new ATOM 0 HD11 LEU A 41 0.004 -7.378 -0.156 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -1.376 -7.287 -1.276 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -1.568 -8.070 0.310 1.00 0.00 H new ATOM 0 HD21 LEU A 41 1.124 -9.513 0.260 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -0.414 -10.267 0.740 1.00 0.00 H new ATOM 0 HD23 LEU A 41 0.570 -10.996 -0.551 1.00 0.00 H new ATOM 614 N SER A 42 -2.107 -13.320 -2.774 1.00 0.00 N ATOM 615 CA SER A 42 -3.063 -14.423 -2.712 1.00 0.00 C ATOM 616 C SER A 42 -3.802 -14.390 -1.376 1.00 0.00 C ATOM 617 O SER A 42 -3.256 -13.961 -0.366 1.00 0.00 O ATOM 618 CB SER A 42 -2.359 -15.770 -2.918 1.00 0.00 C ATOM 619 OG SER A 42 -1.233 -15.632 -3.771 1.00 0.00 O ATOM 0 H SER A 42 -1.132 -13.603 -2.871 1.00 0.00 H new ATOM 0 HA SER A 42 -3.789 -14.306 -3.517 1.00 0.00 H new ATOM 0 HB2 SER A 42 -2.043 -16.170 -1.955 1.00 0.00 H new ATOM 0 HB3 SER A 42 -3.058 -16.488 -3.347 1.00 0.00 H new ATOM 0 HG SER A 42 -0.800 -16.504 -3.885 1.00 0.00 H new ATOM 625 N ASP A 43 -5.049 -14.830 -1.374 1.00 0.00 N ATOM 626 CA ASP A 43 -5.851 -14.832 -0.158 1.00 0.00 C ATOM 627 C ASP A 43 -5.232 -15.704 0.922 1.00 0.00 C ATOM 628 O ASP A 43 -5.189 -15.333 2.095 1.00 0.00 O ATOM 629 CB ASP A 43 -7.280 -15.285 -0.468 1.00 0.00 C ATOM 630 CG ASP A 43 -8.316 -14.292 0.017 1.00 0.00 C ATOM 631 OD1 ASP A 43 -8.694 -14.361 1.206 1.00 0.00 O ATOM 632 OD2 ASP A 43 -8.747 -13.442 -0.790 1.00 0.00 O ATOM 0 H ASP A 43 -5.529 -15.190 -2.199 1.00 0.00 H new ATOM 0 HA ASP A 43 -5.880 -13.812 0.226 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -7.389 -15.424 -1.544 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -7.461 -16.253 -0.001 1.00 0.00 H new ATOM 637 N GLU A 44 -4.740 -16.854 0.510 1.00 0.00 N ATOM 638 CA GLU A 44 -4.107 -17.794 1.418 1.00 0.00 C ATOM 639 C GLU A 44 -2.849 -17.193 1.988 1.00 0.00 C ATOM 640 O GLU A 44 -2.627 -17.183 3.198 1.00 0.00 O ATOM 641 CB GLU A 44 -3.787 -19.100 0.680 1.00 0.00 C ATOM 642 CG GLU A 44 -2.319 -19.494 0.700 1.00 0.00 C ATOM 643 CD GLU A 44 -2.123 -20.985 0.899 1.00 0.00 C ATOM 644 OE1 GLU A 44 -2.601 -21.513 1.926 1.00 0.00 O ATOM 645 OE2 GLU A 44 -1.497 -21.623 0.029 1.00 0.00 O ATOM 0 H GLU A 44 -4.766 -17.165 -0.461 1.00 0.00 H new ATOM 0 HA GLU A 44 -4.791 -18.013 2.238 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -4.372 -19.906 1.124 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -4.110 -19.005 -0.357 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -1.851 -19.191 -0.237 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -1.811 -18.954 1.499 1.00 0.00 H new ATOM 652 N MET A 45 -2.037 -16.681 1.092 1.00 0.00 N ATOM 653 CA MET A 45 -0.793 -16.053 1.481 1.00 0.00 C ATOM 654 C MET A 45 -1.106 -14.815 2.304 1.00 0.00 C ATOM 655 O MET A 45 -0.419 -14.510 3.277 1.00 0.00 O ATOM 656 CB MET A 45 0.060 -15.722 0.252 1.00 0.00 C ATOM 657 CG MET A 45 -0.511 -14.624 -0.624 1.00 0.00 C ATOM 658 SD MET A 45 0.579 -13.203 -0.753 1.00 0.00 S ATOM 659 CE MET A 45 0.823 -12.829 0.980 1.00 0.00 C ATOM 0 H MET A 45 -2.215 -16.686 0.088 1.00 0.00 H new ATOM 0 HA MET A 45 -0.207 -16.740 2.091 1.00 0.00 H new ATOM 0 HB2 MET A 45 1.055 -15.426 0.584 1.00 0.00 H new ATOM 0 HB3 MET A 45 0.179 -16.625 -0.347 1.00 0.00 H new ATOM 0 HG2 MET A 45 -0.702 -15.022 -1.621 1.00 0.00 H new ATOM 0 HG3 MET A 45 -1.471 -14.305 -0.219 1.00 0.00 H new ATOM 0 HE1 MET A 45 1.601 -12.073 1.083 1.00 0.00 H new ATOM 0 HE2 MET A 45 -0.107 -12.453 1.405 1.00 0.00 H new ATOM 0 HE3 MET A 45 1.124 -13.734 1.509 1.00 0.00 H new ATOM 669 N TYR A 46 -2.189 -14.135 1.931 1.00 0.00 N ATOM 670 CA TYR A 46 -2.643 -12.953 2.651 1.00 0.00 C ATOM 671 C TYR A 46 -3.192 -13.358 4.016 1.00 0.00 C ATOM 672 O TYR A 46 -3.103 -12.608 4.987 1.00 0.00 O ATOM 673 CB TYR A 46 -3.716 -12.216 1.850 1.00 0.00 C ATOM 674 CG TYR A 46 -3.901 -10.773 2.254 1.00 0.00 C ATOM 675 CD1 TYR A 46 -3.138 -9.771 1.673 1.00 0.00 C ATOM 676 CD2 TYR A 46 -4.850 -10.412 3.201 1.00 0.00 C ATOM 677 CE1 TYR A 46 -3.315 -8.450 2.023 1.00 0.00 C ATOM 678 CE2 TYR A 46 -5.030 -9.090 3.560 1.00 0.00 C ATOM 679 CZ TYR A 46 -4.260 -8.114 2.967 1.00 0.00 C ATOM 680 OH TYR A 46 -4.438 -6.796 3.316 1.00 0.00 O ATOM 0 H TYR A 46 -2.769 -14.386 1.130 1.00 0.00 H new ATOM 0 HA TYR A 46 -1.796 -12.281 2.791 1.00 0.00 H new ATOM 0 HB2 TYR A 46 -3.457 -12.256 0.792 1.00 0.00 H new ATOM 0 HB3 TYR A 46 -4.665 -12.740 1.966 1.00 0.00 H new ATOM 0 HD1 TYR A 46 -2.394 -10.030 0.935 1.00 0.00 H new ATOM 0 HD2 TYR A 46 -5.457 -11.176 3.664 1.00 0.00 H new ATOM 0 HE1 TYR A 46 -2.715 -7.681 1.559 1.00 0.00 H new ATOM 0 HE2 TYR A 46 -5.770 -8.824 4.301 1.00 0.00 H new ATOM 0 HH TYR A 46 -5.380 -6.551 3.200 1.00 0.00 H new ATOM 690 N GLU A 47 -3.764 -14.558 4.071 1.00 0.00 N ATOM 691 CA GLU A 47 -4.333 -15.087 5.306 1.00 0.00 C ATOM 692 C GLU A 47 -3.239 -15.472 6.289 1.00 0.00 C ATOM 693 O GLU A 47 -3.395 -15.323 7.502 1.00 0.00 O ATOM 694 CB GLU A 47 -5.209 -16.304 5.011 1.00 0.00 C ATOM 695 CG GLU A 47 -6.565 -15.951 4.430 1.00 0.00 C ATOM 696 CD GLU A 47 -7.699 -16.224 5.400 1.00 0.00 C ATOM 697 OE1 GLU A 47 -7.874 -15.432 6.350 1.00 0.00 O ATOM 698 OE2 GLU A 47 -8.410 -17.233 5.209 1.00 0.00 O ATOM 0 H GLU A 47 -3.846 -15.184 3.270 1.00 0.00 H new ATOM 0 HA GLU A 47 -4.945 -14.304 5.754 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -4.684 -16.958 4.315 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -5.354 -16.869 5.932 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -6.575 -14.897 4.151 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -6.726 -16.524 3.517 1.00 0.00 H new ATOM 705 N ILE A 48 -2.139 -15.990 5.761 1.00 0.00 N ATOM 706 CA ILE A 48 -1.032 -16.416 6.603 1.00 0.00 C ATOM 707 C ILE A 48 -0.515 -15.258 7.458 1.00 0.00 C ATOM 708 O ILE A 48 -0.237 -15.444 8.642 1.00 0.00 O ATOM 709 CB ILE A 48 0.109 -17.016 5.750 1.00 0.00 C ATOM 710 CG1 ILE A 48 -0.342 -18.346 5.141 1.00 0.00 C ATOM 711 CG2 ILE A 48 1.368 -17.219 6.581 1.00 0.00 C ATOM 712 CD1 ILE A 48 0.101 -18.536 3.709 1.00 0.00 C ATOM 0 H ILE A 48 -1.990 -16.124 4.761 1.00 0.00 H new ATOM 0 HA ILE A 48 -1.402 -17.192 7.273 1.00 0.00 H new ATOM 0 HB ILE A 48 0.344 -16.314 4.950 1.00 0.00 H new ATOM 0 HG12 ILE A 48 0.050 -19.164 5.745 1.00 0.00 H new ATOM 0 HG13 ILE A 48 -1.429 -18.407 5.187 1.00 0.00 H new ATOM 0 HG21 ILE A 48 2.153 -17.642 5.954 1.00 0.00 H new ATOM 0 HG22 ILE A 48 1.699 -16.260 6.980 1.00 0.00 H new ATOM 0 HG23 ILE A 48 1.154 -17.900 7.405 1.00 0.00 H new ATOM 0 HD11 ILE A 48 -0.254 -19.499 3.343 1.00 0.00 H new ATOM 0 HD12 ILE A 48 -0.312 -17.739 3.091 1.00 0.00 H new ATOM 0 HD13 ILE A 48 1.189 -18.507 3.658 1.00 0.00 H new ATOM 724 N LEU A 49 -0.417 -14.059 6.882 1.00 0.00 N ATOM 725 CA LEU A 49 0.041 -12.907 7.655 1.00 0.00 C ATOM 726 C LEU A 49 -1.005 -12.530 8.686 1.00 0.00 C ATOM 727 O LEU A 49 -0.691 -12.194 9.828 1.00 0.00 O ATOM 728 CB LEU A 49 0.341 -11.683 6.775 1.00 0.00 C ATOM 729 CG LEU A 49 0.967 -11.948 5.399 1.00 0.00 C ATOM 730 CD1 LEU A 49 1.792 -13.227 5.389 1.00 0.00 C ATOM 731 CD2 LEU A 49 -0.113 -11.997 4.335 1.00 0.00 C ATOM 0 H LEU A 49 -0.643 -13.863 5.907 1.00 0.00 H new ATOM 0 HA LEU A 49 0.971 -13.202 8.140 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -0.591 -11.139 6.623 1.00 0.00 H new ATOM 0 HB3 LEU A 49 1.009 -11.023 7.329 1.00 0.00 H new ATOM 0 HG LEU A 49 1.646 -11.125 5.177 1.00 0.00 H new ATOM 0 HD11 LEU A 49 2.217 -13.378 4.397 1.00 0.00 H new ATOM 0 HD12 LEU A 49 2.596 -13.147 6.120 1.00 0.00 H new ATOM 0 HD13 LEU A 49 1.154 -14.074 5.643 1.00 0.00 H new ATOM 0 HD21 LEU A 49 0.342 -12.186 3.363 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -0.817 -12.796 4.567 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -0.642 -11.044 4.309 1.00 0.00 H new ATOM 743 N SER A 50 -2.250 -12.572 8.249 1.00 0.00 N ATOM 744 CA SER A 50 -3.391 -12.227 9.089 1.00 0.00 C ATOM 745 C SER A 50 -3.627 -13.254 10.190 1.00 0.00 C ATOM 746 O SER A 50 -4.324 -12.980 11.167 1.00 0.00 O ATOM 747 CB SER A 50 -4.647 -12.089 8.230 1.00 0.00 C ATOM 748 OG SER A 50 -4.379 -11.356 7.047 1.00 0.00 O ATOM 0 H SER A 50 -2.503 -12.846 7.300 1.00 0.00 H new ATOM 0 HA SER A 50 -3.165 -11.276 9.571 1.00 0.00 H new ATOM 0 HB2 SER A 50 -5.024 -13.078 7.971 1.00 0.00 H new ATOM 0 HB3 SER A 50 -5.429 -11.589 8.802 1.00 0.00 H new ATOM 0 HG SER A 50 -3.976 -11.949 6.379 1.00 0.00 H new ATOM 754 N ASN A 51 -3.039 -14.437 10.032 1.00 0.00 N ATOM 755 CA ASN A 51 -3.179 -15.499 11.017 1.00 0.00 C ATOM 756 C ASN A 51 -1.975 -15.515 11.951 1.00 0.00 C ATOM 757 O ASN A 51 -2.059 -15.981 13.086 1.00 0.00 O ATOM 758 CB ASN A 51 -3.324 -16.851 10.319 1.00 0.00 C ATOM 759 CG ASN A 51 -4.746 -17.113 9.858 1.00 0.00 C ATOM 760 OD1 ASN A 51 -5.672 -17.167 10.666 1.00 0.00 O ATOM 761 ND2 ASN A 51 -4.925 -17.277 8.551 1.00 0.00 N ATOM 0 H ASN A 51 -2.460 -14.682 9.228 1.00 0.00 H new ATOM 0 HA ASN A 51 -4.076 -15.312 11.607 1.00 0.00 H new ATOM 0 HB2 ASN A 51 -2.654 -16.887 9.460 1.00 0.00 H new ATOM 0 HB3 ASN A 51 -3.013 -17.644 11.000 1.00 0.00 H new ATOM 0 HD21 ASN A 51 -5.859 -17.456 8.183 1.00 0.00 H new ATOM 0 HD22 ASN A 51 -4.128 -17.224 7.917 1.00 0.00 H new ATOM 768 N LEU A 52 -0.861 -14.978 11.467 1.00 0.00 N ATOM 769 CA LEU A 52 0.356 -14.901 12.245 1.00 0.00 C ATOM 770 C LEU A 52 0.166 -13.981 13.433 1.00 0.00 C ATOM 771 O LEU A 52 -0.773 -13.187 13.487 1.00 0.00 O ATOM 772 CB LEU A 52 1.511 -14.413 11.373 1.00 0.00 C ATOM 773 CG LEU A 52 2.260 -15.516 10.624 1.00 0.00 C ATOM 774 CD1 LEU A 52 2.559 -15.080 9.201 1.00 0.00 C ATOM 775 CD2 LEU A 52 3.543 -15.882 11.355 1.00 0.00 C ATOM 0 H LEU A 52 -0.782 -14.587 10.528 1.00 0.00 H new ATOM 0 HA LEU A 52 0.596 -15.898 12.615 1.00 0.00 H new ATOM 0 HB2 LEU A 52 1.123 -13.699 10.647 1.00 0.00 H new ATOM 0 HB3 LEU A 52 2.220 -13.874 12.002 1.00 0.00 H new ATOM 0 HG LEU A 52 1.625 -16.401 10.586 1.00 0.00 H new ATOM 0 HD11 LEU A 52 3.092 -15.876 8.681 1.00 0.00 H new ATOM 0 HD12 LEU A 52 1.624 -14.870 8.681 1.00 0.00 H new ATOM 0 HD13 LEU A 52 3.175 -14.181 9.218 1.00 0.00 H new ATOM 0 HD21 LEU A 52 4.062 -16.668 10.807 1.00 0.00 H new ATOM 0 HD22 LEU A 52 4.185 -15.004 11.425 1.00 0.00 H new ATOM 0 HD23 LEU A 52 3.302 -16.236 12.357 1.00 0.00 H new ATOM 787 N PRO A 53 1.066 -14.094 14.403 1.00 0.00 N ATOM 788 CA PRO A 53 1.036 -13.296 15.623 1.00 0.00 C ATOM 789 C PRO A 53 1.680 -11.922 15.444 1.00 0.00 C ATOM 790 O PRO A 53 2.037 -11.267 16.422 1.00 0.00 O ATOM 791 CB PRO A 53 1.854 -14.161 16.570 1.00 0.00 C ATOM 792 CG PRO A 53 2.899 -14.752 15.691 1.00 0.00 C ATOM 793 CD PRO A 53 2.208 -15.025 14.381 1.00 0.00 C ATOM 0 HA PRO A 53 0.025 -13.073 15.965 1.00 0.00 H new ATOM 0 HB2 PRO A 53 2.294 -13.570 17.374 1.00 0.00 H new ATOM 0 HB3 PRO A 53 1.242 -14.932 17.039 1.00 0.00 H new ATOM 0 HG2 PRO A 53 3.736 -14.066 15.559 1.00 0.00 H new ATOM 0 HG3 PRO A 53 3.303 -15.668 16.121 1.00 0.00 H new ATOM 0 HD2 PRO A 53 2.865 -14.836 13.532 1.00 0.00 H new ATOM 0 HD3 PRO A 53 1.881 -16.062 14.307 1.00 0.00 H new ATOM 801 N GLU A 54 1.827 -11.503 14.183 1.00 0.00 N ATOM 802 CA GLU A 54 2.425 -10.212 13.837 1.00 0.00 C ATOM 803 C GLU A 54 3.948 -10.293 13.825 1.00 0.00 C ATOM 804 O GLU A 54 4.632 -9.270 13.787 1.00 0.00 O ATOM 805 CB GLU A 54 1.951 -9.088 14.769 1.00 0.00 C ATOM 806 CG GLU A 54 0.677 -8.409 14.292 1.00 0.00 C ATOM 807 CD GLU A 54 0.951 -7.149 13.494 1.00 0.00 C ATOM 808 OE1 GLU A 54 2.011 -7.083 12.837 1.00 0.00 O ATOM 809 OE2 GLU A 54 0.105 -6.229 13.526 1.00 0.00 O ATOM 0 H GLU A 54 1.534 -12.051 13.374 1.00 0.00 H new ATOM 0 HA GLU A 54 2.086 -9.968 12.830 1.00 0.00 H new ATOM 0 HB2 GLU A 54 1.785 -9.497 15.766 1.00 0.00 H new ATOM 0 HB3 GLU A 54 2.741 -8.342 14.858 1.00 0.00 H new ATOM 0 HG2 GLU A 54 0.106 -9.106 13.679 1.00 0.00 H new ATOM 0 HG3 GLU A 54 0.057 -8.161 15.154 1.00 0.00 H new ATOM 816 N SER A 55 4.478 -11.513 13.845 1.00 0.00 N ATOM 817 CA SER A 55 5.920 -11.716 13.827 1.00 0.00 C ATOM 818 C SER A 55 6.507 -11.246 12.498 1.00 0.00 C ATOM 819 O SER A 55 7.637 -10.761 12.444 1.00 0.00 O ATOM 820 CB SER A 55 6.251 -13.192 14.062 1.00 0.00 C ATOM 821 OG SER A 55 7.146 -13.348 15.150 1.00 0.00 O ATOM 0 H SER A 55 3.930 -12.373 13.874 1.00 0.00 H new ATOM 0 HA SER A 55 6.364 -11.127 14.630 1.00 0.00 H new ATOM 0 HB2 SER A 55 5.334 -13.746 14.260 1.00 0.00 H new ATOM 0 HB3 SER A 55 6.692 -13.617 13.160 1.00 0.00 H new ATOM 0 HG SER A 55 7.340 -14.300 15.280 1.00 0.00 H new ATOM 827 N VAL A 56 5.723 -11.381 11.433 1.00 0.00 N ATOM 828 CA VAL A 56 6.139 -10.964 10.119 1.00 0.00 C ATOM 829 C VAL A 56 5.909 -9.480 9.946 1.00 0.00 C ATOM 830 O VAL A 56 5.447 -8.785 10.850 1.00 0.00 O ATOM 831 CB VAL A 56 5.370 -11.713 9.005 1.00 0.00 C ATOM 832 CG1 VAL A 56 6.224 -11.860 7.753 1.00 0.00 C ATOM 833 CG2 VAL A 56 4.904 -13.074 9.487 1.00 0.00 C ATOM 0 H VAL A 56 4.786 -11.783 11.467 1.00 0.00 H new ATOM 0 HA VAL A 56 7.200 -11.199 10.031 1.00 0.00 H new ATOM 0 HB VAL A 56 4.492 -11.118 8.753 1.00 0.00 H new ATOM 0 HG11 VAL A 56 5.658 -12.390 6.987 1.00 0.00 H new ATOM 0 HG12 VAL A 56 6.500 -10.873 7.383 1.00 0.00 H new ATOM 0 HG13 VAL A 56 7.126 -12.423 7.992 1.00 0.00 H new ATOM 0 HG21 VAL A 56 4.366 -13.580 8.685 1.00 0.00 H new ATOM 0 HG22 VAL A 56 5.767 -13.672 9.778 1.00 0.00 H new ATOM 0 HG23 VAL A 56 4.243 -12.950 10.345 1.00 0.00 H new ATOM 843 N ALA A 57 6.218 -9.027 8.763 1.00 0.00 N ATOM 844 CA ALA A 57 6.049 -7.639 8.384 1.00 0.00 C ATOM 845 C ALA A 57 5.685 -7.543 6.910 1.00 0.00 C ATOM 846 O ALA A 57 6.356 -8.132 6.062 1.00 0.00 O ATOM 847 CB ALA A 57 7.318 -6.849 8.672 1.00 0.00 C ATOM 0 H ALA A 57 6.600 -9.613 8.021 1.00 0.00 H new ATOM 0 HA ALA A 57 5.239 -7.211 8.974 1.00 0.00 H new ATOM 0 HB1 ALA A 57 7.173 -5.809 8.381 1.00 0.00 H new ATOM 0 HB2 ALA A 57 7.544 -6.900 9.737 1.00 0.00 H new ATOM 0 HB3 ALA A 57 8.147 -7.272 8.104 1.00 0.00 H new ATOM 853 N TYR A 58 4.637 -6.795 6.598 1.00 0.00 N ATOM 854 CA TYR A 58 4.232 -6.634 5.216 1.00 0.00 C ATOM 855 C TYR A 58 4.851 -5.378 4.655 1.00 0.00 C ATOM 856 O TYR A 58 4.581 -4.277 5.121 1.00 0.00 O ATOM 857 CB TYR A 58 2.711 -6.587 5.080 1.00 0.00 C ATOM 858 CG TYR A 58 2.236 -6.357 3.662 1.00 0.00 C ATOM 859 CD1 TYR A 58 2.257 -5.087 3.106 1.00 0.00 C ATOM 860 CD2 TYR A 58 1.751 -7.404 2.888 1.00 0.00 C ATOM 861 CE1 TYR A 58 1.809 -4.861 1.822 1.00 0.00 C ATOM 862 CE2 TYR A 58 1.304 -7.185 1.599 1.00 0.00 C ATOM 863 CZ TYR A 58 1.334 -5.909 1.072 1.00 0.00 C ATOM 864 OH TYR A 58 0.882 -5.677 -0.205 1.00 0.00 O ATOM 0 H TYR A 58 4.060 -6.297 7.276 1.00 0.00 H new ATOM 0 HA TYR A 58 4.583 -7.497 4.651 1.00 0.00 H new ATOM 0 HB2 TYR A 58 2.293 -7.524 5.447 1.00 0.00 H new ATOM 0 HB3 TYR A 58 2.322 -5.793 5.718 1.00 0.00 H new ATOM 0 HD1 TYR A 58 2.631 -4.259 3.690 1.00 0.00 H new ATOM 0 HD2 TYR A 58 1.723 -8.402 3.299 1.00 0.00 H new ATOM 0 HE1 TYR A 58 1.831 -3.864 1.408 1.00 0.00 H new ATOM 0 HE2 TYR A 58 0.933 -8.008 1.006 1.00 0.00 H new ATOM 0 HH TYR A 58 1.368 -4.919 -0.591 1.00 0.00 H new ATOM 874 N THR A 59 5.697 -5.553 3.660 1.00 0.00 N ATOM 875 CA THR A 59 6.367 -4.430 3.042 1.00 0.00 C ATOM 876 C THR A 59 5.798 -4.167 1.660 1.00 0.00 C ATOM 877 O THR A 59 5.636 -5.085 0.855 1.00 0.00 O ATOM 878 CB THR A 59 7.878 -4.652 2.976 1.00 0.00 C ATOM 879 OG1 THR A 59 8.272 -5.694 3.851 1.00 0.00 O ATOM 880 CG2 THR A 59 8.667 -3.416 3.354 1.00 0.00 C ATOM 0 H THR A 59 5.936 -6.462 3.263 1.00 0.00 H new ATOM 0 HA THR A 59 6.190 -3.550 3.661 1.00 0.00 H new ATOM 0 HB THR A 59 8.094 -4.909 1.939 1.00 0.00 H new ATOM 0 HG1 THR A 59 9.242 -5.821 3.792 1.00 0.00 H new ATOM 0 HG21 THR A 59 9.734 -3.631 3.290 1.00 0.00 H new ATOM 0 HG22 THR A 59 8.419 -2.603 2.671 1.00 0.00 H new ATOM 0 HG23 THR A 59 8.417 -3.123 4.374 1.00 0.00 H new ATOM 888 N CYS A 60 5.474 -2.912 1.401 1.00 0.00 N ATOM 889 CA CYS A 60 4.897 -2.522 0.132 1.00 0.00 C ATOM 890 C CYS A 60 5.970 -2.496 -0.946 1.00 0.00 C ATOM 891 O CYS A 60 7.163 -2.461 -0.652 1.00 0.00 O ATOM 892 CB CYS A 60 4.209 -1.159 0.268 1.00 0.00 C ATOM 893 SG CYS A 60 5.339 0.229 0.519 1.00 0.00 S ATOM 0 H CYS A 60 5.603 -2.143 2.059 1.00 0.00 H new ATOM 0 HA CYS A 60 4.145 -3.253 -0.163 1.00 0.00 H new ATOM 0 HB2 CYS A 60 3.619 -0.973 -0.629 1.00 0.00 H new ATOM 0 HB3 CYS A 60 3.512 -1.200 1.105 1.00 0.00 H new ATOM 0 HG CYS A 60 4.978 0.898 1.574 1.00 0.00 H new ATOM 898 N VAL A 61 5.534 -2.555 -2.192 1.00 0.00 N ATOM 899 CA VAL A 61 6.448 -2.589 -3.323 1.00 0.00 C ATOM 900 C VAL A 61 7.472 -1.455 -3.284 1.00 0.00 C ATOM 901 O VAL A 61 8.647 -1.666 -3.589 1.00 0.00 O ATOM 902 CB VAL A 61 5.673 -2.519 -4.651 1.00 0.00 C ATOM 903 CG1 VAL A 61 4.727 -1.330 -4.652 1.00 0.00 C ATOM 904 CG2 VAL A 61 6.628 -2.450 -5.831 1.00 0.00 C ATOM 0 H VAL A 61 4.547 -2.581 -2.448 1.00 0.00 H new ATOM 0 HA VAL A 61 6.986 -3.534 -3.253 1.00 0.00 H new ATOM 0 HB VAL A 61 5.081 -3.429 -4.751 1.00 0.00 H new ATOM 0 HG11 VAL A 61 4.187 -1.295 -5.598 1.00 0.00 H new ATOM 0 HG12 VAL A 61 4.016 -1.430 -3.832 1.00 0.00 H new ATOM 0 HG13 VAL A 61 5.298 -0.410 -4.527 1.00 0.00 H new ATOM 0 HG21 VAL A 61 6.057 -2.401 -6.758 1.00 0.00 H new ATOM 0 HG22 VAL A 61 7.253 -1.561 -5.742 1.00 0.00 H new ATOM 0 HG23 VAL A 61 7.260 -3.338 -5.840 1.00 0.00 H new ATOM 914 N ASN A 62 7.032 -0.259 -2.930 1.00 0.00 N ATOM 915 CA ASN A 62 7.933 0.887 -2.884 1.00 0.00 C ATOM 916 C ASN A 62 9.017 0.701 -1.836 1.00 0.00 C ATOM 917 O ASN A 62 10.193 0.972 -2.086 1.00 0.00 O ATOM 918 CB ASN A 62 7.152 2.174 -2.618 1.00 0.00 C ATOM 919 CG ASN A 62 7.873 3.404 -3.132 1.00 0.00 C ATOM 920 OD1 ASN A 62 8.021 4.395 -2.416 1.00 0.00 O ATOM 921 ND2 ASN A 62 8.322 3.349 -4.379 1.00 0.00 N ATOM 0 H ASN A 62 6.067 -0.054 -2.672 1.00 0.00 H new ATOM 0 HA ASN A 62 8.418 0.965 -3.857 1.00 0.00 H new ATOM 0 HB2 ASN A 62 6.173 2.106 -3.092 1.00 0.00 H new ATOM 0 HB3 ASN A 62 6.981 2.277 -1.546 1.00 0.00 H new ATOM 0 HD21 ASN A 62 8.812 4.148 -4.780 1.00 0.00 H new ATOM 0 HD22 ASN A 62 8.177 2.507 -4.937 1.00 0.00 H new ATOM 928 N CYS A 63 8.621 0.225 -0.674 1.00 0.00 N ATOM 929 CA CYS A 63 9.556 -0.021 0.406 1.00 0.00 C ATOM 930 C CYS A 63 10.459 -1.182 0.039 1.00 0.00 C ATOM 931 O CYS A 63 11.661 -1.172 0.308 1.00 0.00 O ATOM 932 CB CYS A 63 8.804 -0.324 1.695 1.00 0.00 C ATOM 933 SG CYS A 63 8.209 1.151 2.547 1.00 0.00 S ATOM 0 H CYS A 63 7.651 -0.001 -0.452 1.00 0.00 H new ATOM 0 HA CYS A 63 10.164 0.870 0.564 1.00 0.00 H new ATOM 0 HB2 CYS A 63 7.956 -0.969 1.468 1.00 0.00 H new ATOM 0 HB3 CYS A 63 9.458 -0.882 2.365 1.00 0.00 H new ATOM 0 HG CYS A 63 6.921 1.249 2.397 1.00 0.00 H new