USER MOD reduce.3.24.130724 H: found=0, std=0, add=297, rem=0, adj=15 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 25 MET CE :methyl 154:sc= -3.21! (180deg=-6.87!) USER MOD Set 1.2: A 46 TYR OH : rot -162:sc= -0.105 USER MOD Set 2.1: A 27 CYS SG : rot 154:sc= 1.26 USER MOD Set 2.2: A 30 CYS SG : rot -30:sc= -1.07! USER MOD Set 2.3: A 60 CYS SG : rot -129:sc= 1.12 USER MOD Set 2.4: A 63 CYS SG : rot 109:sc= -1.86! USER MOD Single : A 24 MET CE :methyl 142:sc= -3.49 (180deg=-4.57!) USER MOD Single : A 26 GLN : amide:sc= -2.79 K(o=-2.8,f=-6.7!) USER MOD Single : A 29 LYS NZ :NH3+ -169:sc=-0.00225 (180deg=-0.143) USER MOD Single : A 35 HIS : no HD1:sc= -0.572 X(o=-0.57,f=-0.49) USER MOD Single : A 36 SER OG : rot 101:sc= 1.47 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 CYS SG : rot 180:sc= -3.31! USER MOD Single : A 40 ASN : amide:sc= -0.344 K(o=-0.34,f=-2.2!) USER MOD Single : A 42 SER OG : rot 180:sc= -0.481 USER MOD Single : A 45 MET CE :methyl 180:sc= -6.16! (180deg=-6.16!) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 51 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD Single : A 58 TYR OH : rot 156:sc= -0.267 USER MOD Single : A 59 THR OG1 : rot 180:sc= 0 USER MOD Single : A 62 ASN : amide:sc= -0.244 X(o=-0.24,f=-0.018) USER MOD ----------------------------------------------------------------- ATOM 330 N MET A 24 -6.802 -3.822 1.642 1.00 0.00 N ATOM 331 CA MET A 24 -5.513 -3.144 1.594 1.00 0.00 C ATOM 332 C MET A 24 -4.545 -3.722 2.628 1.00 0.00 C ATOM 333 O MET A 24 -4.960 -4.242 3.665 1.00 0.00 O ATOM 334 CB MET A 24 -5.694 -1.643 1.827 1.00 0.00 C ATOM 335 CG MET A 24 -6.378 -0.918 0.673 1.00 0.00 C ATOM 336 SD MET A 24 -5.430 -0.985 -0.857 1.00 0.00 S ATOM 337 CE MET A 24 -4.320 0.396 -0.617 1.00 0.00 C ATOM 0 HA MET A 24 -5.087 -3.303 0.603 1.00 0.00 H new ATOM 0 HB2 MET A 24 -6.279 -1.494 2.735 1.00 0.00 H new ATOM 0 HB3 MET A 24 -4.717 -1.191 1.999 1.00 0.00 H new ATOM 0 HG2 MET A 24 -7.361 -1.359 0.505 1.00 0.00 H new ATOM 0 HG3 MET A 24 -6.539 0.124 0.950 1.00 0.00 H new ATOM 0 HE1 MET A 24 -3.336 0.144 -1.012 1.00 0.00 H new ATOM 0 HE2 MET A 24 -4.708 1.270 -1.140 1.00 0.00 H new ATOM 0 HE3 MET A 24 -4.239 0.617 0.447 1.00 0.00 H new ATOM 347 N MET A 25 -3.252 -3.646 2.326 1.00 0.00 N ATOM 348 CA MET A 25 -2.219 -4.173 3.212 1.00 0.00 C ATOM 349 C MET A 25 -1.432 -3.057 3.878 1.00 0.00 C ATOM 350 O MET A 25 -0.937 -2.153 3.212 1.00 0.00 O ATOM 351 CB MET A 25 -1.258 -5.058 2.427 1.00 0.00 C ATOM 352 CG MET A 25 -1.400 -6.530 2.751 1.00 0.00 C ATOM 353 SD MET A 25 -0.843 -6.932 4.412 1.00 0.00 S ATOM 354 CE MET A 25 -1.640 -8.520 4.629 1.00 0.00 C ATOM 0 H MET A 25 -2.894 -3.222 1.470 1.00 0.00 H new ATOM 0 HA MET A 25 -2.718 -4.756 3.986 1.00 0.00 H new ATOM 0 HB2 MET A 25 -1.427 -4.910 1.360 1.00 0.00 H new ATOM 0 HB3 MET A 25 -0.235 -4.744 2.634 1.00 0.00 H new ATOM 0 HG2 MET A 25 -2.444 -6.823 2.642 1.00 0.00 H new ATOM 0 HG3 MET A 25 -0.828 -7.113 2.029 1.00 0.00 H new ATOM 0 HE1 MET A 25 -1.077 -9.114 5.349 1.00 0.00 H new ATOM 0 HE2 MET A 25 -2.655 -8.370 4.997 1.00 0.00 H new ATOM 0 HE3 MET A 25 -1.674 -9.044 3.674 1.00 0.00 H new ATOM 364 N GLN A 26 -1.286 -3.147 5.193 1.00 0.00 N ATOM 365 CA GLN A 26 -0.534 -2.150 5.940 1.00 0.00 C ATOM 366 C GLN A 26 0.951 -2.495 5.956 1.00 0.00 C ATOM 367 O GLN A 26 1.365 -3.452 6.608 1.00 0.00 O ATOM 368 CB GLN A 26 -1.052 -2.052 7.373 1.00 0.00 C ATOM 369 CG GLN A 26 -0.567 -0.814 8.107 1.00 0.00 C ATOM 370 CD GLN A 26 -1.652 -0.170 8.944 1.00 0.00 C ATOM 371 OE1 GLN A 26 -2.716 -0.751 9.157 1.00 0.00 O ATOM 372 NE2 GLN A 26 -1.389 1.039 9.425 1.00 0.00 N ATOM 0 H GLN A 26 -1.677 -3.898 5.762 1.00 0.00 H new ATOM 0 HA GLN A 26 -0.668 -1.188 5.445 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -2.142 -2.053 7.358 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -0.740 -2.938 7.926 1.00 0.00 H new ATOM 0 HG2 GLN A 26 0.271 -1.083 8.750 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -0.194 -0.090 7.383 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -0.494 1.484 9.224 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -2.082 1.523 9.996 1.00 0.00 H new ATOM 381 N CYS A 27 1.745 -1.711 5.237 1.00 0.00 N ATOM 382 CA CYS A 27 3.177 -1.931 5.175 1.00 0.00 C ATOM 383 C CYS A 27 3.801 -1.822 6.569 1.00 0.00 C ATOM 384 O CYS A 27 3.225 -1.217 7.468 1.00 0.00 O ATOM 385 CB CYS A 27 3.796 -0.911 4.219 1.00 0.00 C ATOM 386 SG CYS A 27 5.584 -1.032 4.047 1.00 0.00 S ATOM 0 H CYS A 27 1.416 -0.916 4.689 1.00 0.00 H new ATOM 0 HA CYS A 27 3.375 -2.937 4.804 1.00 0.00 H new ATOM 0 HB2 CYS A 27 3.341 -1.032 3.236 1.00 0.00 H new ATOM 0 HB3 CYS A 27 3.545 0.091 4.566 1.00 0.00 H new ATOM 0 HG CYS A 27 5.941 -0.562 2.889 1.00 0.00 H new ATOM 391 N GLY A 28 4.976 -2.415 6.749 1.00 0.00 N ATOM 392 CA GLY A 28 5.640 -2.361 8.040 1.00 0.00 C ATOM 393 C GLY A 28 6.748 -1.326 8.069 1.00 0.00 C ATOM 394 O GLY A 28 7.188 -0.901 9.138 1.00 0.00 O ATOM 0 H GLY A 28 5.480 -2.931 6.027 1.00 0.00 H new ATOM 0 HA2 GLY A 28 4.908 -2.130 8.814 1.00 0.00 H new ATOM 0 HA3 GLY A 28 6.054 -3.341 8.275 1.00 0.00 H new ATOM 398 N LYS A 29 7.188 -0.919 6.884 1.00 0.00 N ATOM 399 CA LYS A 29 8.243 0.073 6.747 1.00 0.00 C ATOM 400 C LYS A 29 7.653 1.484 6.773 1.00 0.00 C ATOM 401 O LYS A 29 8.003 2.297 7.627 1.00 0.00 O ATOM 402 CB LYS A 29 8.995 -0.146 5.431 1.00 0.00 C ATOM 403 CG LYS A 29 10.442 -0.575 5.609 1.00 0.00 C ATOM 404 CD LYS A 29 10.999 -1.184 4.332 1.00 0.00 C ATOM 405 CE LYS A 29 12.309 -1.916 4.581 1.00 0.00 C ATOM 406 NZ LYS A 29 13.279 -1.072 5.335 1.00 0.00 N ATOM 0 H LYS A 29 6.825 -1.266 5.997 1.00 0.00 H new ATOM 0 HA LYS A 29 8.935 -0.036 7.582 1.00 0.00 H new ATOM 0 HB2 LYS A 29 8.472 -0.903 4.847 1.00 0.00 H new ATOM 0 HB3 LYS A 29 8.969 0.777 4.852 1.00 0.00 H new ATOM 0 HG2 LYS A 29 11.046 0.285 5.897 1.00 0.00 H new ATOM 0 HG3 LYS A 29 10.512 -1.300 6.420 1.00 0.00 H new ATOM 0 HD2 LYS A 29 10.270 -1.876 3.911 1.00 0.00 H new ATOM 0 HD3 LYS A 29 11.156 -0.398 3.593 1.00 0.00 H new ATOM 0 HE2 LYS A 29 12.113 -2.832 5.139 1.00 0.00 H new ATOM 0 HE3 LYS A 29 12.748 -2.211 3.628 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 14.215 -1.525 5.325 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 13.343 -0.135 4.889 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 12.956 -0.966 6.318 1.00 0.00 H new ATOM 420 N CYS A 30 6.753 1.766 5.836 1.00 0.00 N ATOM 421 CA CYS A 30 6.115 3.078 5.757 1.00 0.00 C ATOM 422 C CYS A 30 4.650 3.006 6.176 1.00 0.00 C ATOM 423 O CYS A 30 3.952 4.019 6.208 1.00 0.00 O ATOM 424 CB CYS A 30 6.239 3.651 4.341 1.00 0.00 C ATOM 425 SG CYS A 30 5.447 2.650 3.064 1.00 0.00 S ATOM 0 H CYS A 30 6.449 1.105 5.121 1.00 0.00 H new ATOM 0 HA CYS A 30 6.630 3.743 6.450 1.00 0.00 H new ATOM 0 HB2 CYS A 30 5.803 4.650 4.326 1.00 0.00 H new ATOM 0 HB3 CYS A 30 7.296 3.761 4.097 1.00 0.00 H new ATOM 0 HG CYS A 30 5.479 1.398 3.412 1.00 0.00 H new ATOM 430 N ASP A 31 4.197 1.800 6.501 1.00 0.00 N ATOM 431 CA ASP A 31 2.824 1.573 6.929 1.00 0.00 C ATOM 432 C ASP A 31 1.819 1.908 5.829 1.00 0.00 C ATOM 433 O ASP A 31 0.622 2.035 6.092 1.00 0.00 O ATOM 434 CB ASP A 31 2.516 2.380 8.189 1.00 0.00 C ATOM 435 CG ASP A 31 2.786 1.591 9.458 1.00 0.00 C ATOM 436 OD1 ASP A 31 1.916 0.788 9.856 1.00 0.00 O ATOM 437 OD2 ASP A 31 3.869 1.777 10.051 1.00 0.00 O ATOM 0 H ASP A 31 4.770 0.956 6.475 1.00 0.00 H new ATOM 0 HA ASP A 31 2.726 0.511 7.152 1.00 0.00 H new ATOM 0 HB2 ASP A 31 3.119 3.288 8.193 1.00 0.00 H new ATOM 0 HB3 ASP A 31 1.471 2.691 8.172 1.00 0.00 H new ATOM 442 N ARG A 32 2.303 2.037 4.598 1.00 0.00 N ATOM 443 CA ARG A 32 1.436 2.345 3.472 1.00 0.00 C ATOM 444 C ARG A 32 0.554 1.155 3.133 1.00 0.00 C ATOM 445 O ARG A 32 0.968 0.000 3.244 1.00 0.00 O ATOM 446 CB ARG A 32 2.265 2.741 2.251 1.00 0.00 C ATOM 447 CG ARG A 32 1.491 3.545 1.223 1.00 0.00 C ATOM 448 CD ARG A 32 1.429 5.012 1.608 1.00 0.00 C ATOM 449 NE ARG A 32 0.056 5.500 1.687 1.00 0.00 N ATOM 450 CZ ARG A 32 -0.306 6.584 2.371 1.00 0.00 C ATOM 451 NH1 ARG A 32 0.599 7.296 3.035 1.00 0.00 N ATOM 452 NH2 ARG A 32 -1.577 6.960 2.389 1.00 0.00 N ATOM 0 H ARG A 32 3.289 1.933 4.358 1.00 0.00 H new ATOM 0 HA ARG A 32 0.800 3.184 3.754 1.00 0.00 H new ATOM 0 HB2 ARG A 32 3.126 3.322 2.581 1.00 0.00 H new ATOM 0 HB3 ARG A 32 2.652 1.839 1.777 1.00 0.00 H new ATOM 0 HG2 ARG A 32 1.963 3.442 0.246 1.00 0.00 H new ATOM 0 HG3 ARG A 32 0.480 3.147 1.132 1.00 0.00 H new ATOM 0 HD2 ARG A 32 1.920 5.155 2.570 1.00 0.00 H new ATOM 0 HD3 ARG A 32 1.982 5.602 0.877 1.00 0.00 H new ATOM 0 HE ARG A 32 -0.668 4.981 1.190 1.00 0.00 H new ATOM 0 HH11 ARG A 32 1.579 7.013 3.023 1.00 0.00 H new ATOM 0 HH12 ARG A 32 0.313 8.125 3.556 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -2.276 6.419 1.880 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -1.856 7.790 2.912 1.00 0.00 H new ATOM 466 N TRP A 33 -0.669 1.449 2.728 1.00 0.00 N ATOM 467 CA TRP A 33 -1.613 0.408 2.382 1.00 0.00 C ATOM 468 C TRP A 33 -1.468 -0.022 0.930 1.00 0.00 C ATOM 469 O TRP A 33 -1.558 0.801 0.021 1.00 0.00 O ATOM 470 CB TRP A 33 -3.045 0.877 2.652 1.00 0.00 C ATOM 471 CG TRP A 33 -3.299 1.194 4.095 1.00 0.00 C ATOM 472 CD1 TRP A 33 -2.994 2.358 4.741 1.00 0.00 C ATOM 473 CD2 TRP A 33 -3.909 0.338 5.074 1.00 0.00 C ATOM 474 NE1 TRP A 33 -3.373 2.279 6.059 1.00 0.00 N ATOM 475 CE2 TRP A 33 -3.937 1.050 6.288 1.00 0.00 C ATOM 476 CE3 TRP A 33 -4.435 -0.957 5.044 1.00 0.00 C ATOM 477 CZ2 TRP A 33 -4.467 0.510 7.457 1.00 0.00 C ATOM 478 CZ3 TRP A 33 -4.962 -1.488 6.209 1.00 0.00 C ATOM 479 CH2 TRP A 33 -4.973 -0.755 7.398 1.00 0.00 C ATOM 0 H TRP A 33 -1.029 2.399 2.632 1.00 0.00 H new ATOM 0 HA TRP A 33 -1.394 -0.456 3.009 1.00 0.00 H new ATOM 0 HB2 TRP A 33 -3.250 1.762 2.050 1.00 0.00 H new ATOM 0 HB3 TRP A 33 -3.741 0.103 2.328 1.00 0.00 H new ATOM 0 HD1 TRP A 33 -2.524 3.215 4.283 1.00 0.00 H new ATOM 0 HE1 TRP A 33 -3.254 3.015 6.755 1.00 0.00 H new ATOM 0 HE3 TRP A 33 -4.430 -1.532 4.130 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 -4.477 1.073 8.378 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 -5.372 -2.487 6.198 1.00 0.00 H new ATOM 0 HH2 TRP A 33 -5.391 -1.199 8.289 1.00 0.00 H new ATOM 490 N VAL A 34 -1.245 -1.315 0.716 1.00 0.00 N ATOM 491 CA VAL A 34 -1.105 -1.851 -0.634 1.00 0.00 C ATOM 492 C VAL A 34 -2.297 -2.741 -0.970 1.00 0.00 C ATOM 493 O VAL A 34 -2.768 -3.502 -0.130 1.00 0.00 O ATOM 494 CB VAL A 34 0.190 -2.670 -0.790 1.00 0.00 C ATOM 495 CG1 VAL A 34 0.426 -3.024 -2.250 1.00 0.00 C ATOM 496 CG2 VAL A 34 1.376 -1.906 -0.226 1.00 0.00 C ATOM 0 H VAL A 34 -1.158 -2.010 1.458 1.00 0.00 H new ATOM 0 HA VAL A 34 -1.063 -1.003 -1.318 1.00 0.00 H new ATOM 0 HB VAL A 34 0.080 -3.597 -0.227 1.00 0.00 H new ATOM 0 HG11 VAL A 34 1.345 -3.602 -2.340 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -0.412 -3.614 -2.621 1.00 0.00 H new ATOM 0 HG13 VAL A 34 0.514 -2.109 -2.837 1.00 0.00 H new ATOM 0 HG21 VAL A 34 2.282 -2.501 -0.345 1.00 0.00 H new ATOM 0 HG22 VAL A 34 1.488 -0.962 -0.760 1.00 0.00 H new ATOM 0 HG23 VAL A 34 1.210 -1.706 0.833 1.00 0.00 H new ATOM 506 N HIS A 35 -2.788 -2.639 -2.196 1.00 0.00 N ATOM 507 CA HIS A 35 -3.931 -3.432 -2.623 1.00 0.00 C ATOM 508 C HIS A 35 -3.625 -4.917 -2.537 1.00 0.00 C ATOM 509 O HIS A 35 -2.710 -5.419 -3.190 1.00 0.00 O ATOM 510 CB HIS A 35 -4.309 -3.066 -4.053 1.00 0.00 C ATOM 511 CG HIS A 35 -5.659 -2.448 -4.195 1.00 0.00 C ATOM 512 ND1 HIS A 35 -5.843 -1.368 -5.011 1.00 0.00 N ATOM 513 CD2 HIS A 35 -6.841 -2.768 -3.609 1.00 0.00 C ATOM 514 CE1 HIS A 35 -7.114 -1.047 -4.905 1.00 0.00 C ATOM 515 NE2 HIS A 35 -7.764 -1.867 -4.071 1.00 0.00 N ATOM 0 H HIS A 35 -2.414 -2.016 -2.912 1.00 0.00 H new ATOM 0 HA HIS A 35 -4.766 -3.214 -1.958 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -3.564 -2.376 -4.447 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -4.268 -3.965 -4.668 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -7.019 -3.575 -2.914 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -7.576 -0.222 -5.427 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -8.754 -1.829 -3.827 1.00 0.00 H new ATOM 523 N SER A 36 -4.407 -5.613 -1.733 1.00 0.00 N ATOM 524 CA SER A 36 -4.243 -7.044 -1.558 1.00 0.00 C ATOM 525 C SER A 36 -4.414 -7.783 -2.885 1.00 0.00 C ATOM 526 O SER A 36 -3.617 -8.646 -3.241 1.00 0.00 O ATOM 527 CB SER A 36 -5.245 -7.557 -0.529 1.00 0.00 C ATOM 528 OG SER A 36 -5.348 -8.969 -0.573 1.00 0.00 O ATOM 0 H SER A 36 -5.167 -5.207 -1.187 1.00 0.00 H new ATOM 0 HA SER A 36 -3.232 -7.235 -1.198 1.00 0.00 H new ATOM 0 HB2 SER A 36 -4.938 -7.243 0.469 1.00 0.00 H new ATOM 0 HB3 SER A 36 -6.222 -7.113 -0.717 1.00 0.00 H new ATOM 0 HG SER A 36 -4.819 -9.358 0.154 1.00 0.00 H new ATOM 534 N LYS A 37 -5.473 -7.450 -3.606 1.00 0.00 N ATOM 535 CA LYS A 37 -5.757 -8.098 -4.879 1.00 0.00 C ATOM 536 C LYS A 37 -4.910 -7.526 -6.014 1.00 0.00 C ATOM 537 O LYS A 37 -4.366 -8.273 -6.827 1.00 0.00 O ATOM 538 CB LYS A 37 -7.238 -7.957 -5.224 1.00 0.00 C ATOM 539 CG LYS A 37 -8.171 -8.517 -4.160 1.00 0.00 C ATOM 540 CD LYS A 37 -8.987 -7.424 -3.493 1.00 0.00 C ATOM 541 CE LYS A 37 -10.460 -7.794 -3.413 1.00 0.00 C ATOM 542 NZ LYS A 37 -11.140 -7.660 -4.731 1.00 0.00 N ATOM 0 H LYS A 37 -6.149 -6.737 -3.333 1.00 0.00 H new ATOM 0 HA LYS A 37 -5.502 -9.152 -4.769 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -7.467 -6.902 -5.377 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -7.432 -8.466 -6.168 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -8.842 -9.247 -4.613 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -7.587 -9.046 -3.407 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -8.602 -7.243 -2.490 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -8.875 -6.494 -4.050 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -10.558 -8.820 -3.057 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -10.956 -7.155 -2.682 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -12.142 -7.921 -4.633 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -11.070 -6.676 -5.059 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -10.684 -8.289 -5.422 1.00 0.00 H new ATOM 556 N CYS A 38 -4.823 -6.201 -6.082 1.00 0.00 N ATOM 557 CA CYS A 38 -4.066 -5.538 -7.139 1.00 0.00 C ATOM 558 C CYS A 38 -2.566 -5.840 -7.038 1.00 0.00 C ATOM 559 O CYS A 38 -1.903 -6.054 -8.054 1.00 0.00 O ATOM 560 CB CYS A 38 -4.364 -4.018 -7.131 1.00 0.00 C ATOM 561 SG CYS A 38 -2.955 -2.920 -6.827 1.00 0.00 S ATOM 0 H CYS A 38 -5.267 -5.566 -5.419 1.00 0.00 H new ATOM 0 HA CYS A 38 -4.389 -5.937 -8.101 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -4.803 -3.751 -8.092 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -5.120 -3.822 -6.370 1.00 0.00 H new ATOM 0 HG CYS A 38 -3.355 -1.683 -6.852 1.00 0.00 H new ATOM 566 N GLU A 39 -2.034 -5.873 -5.817 1.00 0.00 N ATOM 567 CA GLU A 39 -0.614 -6.156 -5.615 1.00 0.00 C ATOM 568 C GLU A 39 -0.297 -7.639 -5.847 1.00 0.00 C ATOM 569 O GLU A 39 0.840 -8.072 -5.663 1.00 0.00 O ATOM 570 CB GLU A 39 -0.182 -5.730 -4.204 1.00 0.00 C ATOM 571 CG GLU A 39 1.314 -5.860 -3.942 1.00 0.00 C ATOM 572 CD GLU A 39 2.151 -4.987 -4.855 1.00 0.00 C ATOM 573 OE1 GLU A 39 2.105 -5.200 -6.083 1.00 0.00 O ATOM 574 OE2 GLU A 39 2.860 -4.095 -4.340 1.00 0.00 O ATOM 0 H GLU A 39 -2.560 -5.709 -4.959 1.00 0.00 H new ATOM 0 HA GLU A 39 -0.051 -5.578 -6.348 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -0.479 -4.694 -4.043 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -0.721 -6.333 -3.474 1.00 0.00 H new ATOM 0 HG2 GLU A 39 1.520 -5.595 -2.905 1.00 0.00 H new ATOM 0 HG3 GLU A 39 1.611 -6.901 -4.070 1.00 0.00 H new ATOM 581 N ASN A 40 -1.303 -8.412 -6.268 1.00 0.00 N ATOM 582 CA ASN A 40 -1.126 -9.838 -6.541 1.00 0.00 C ATOM 583 C ASN A 40 -0.918 -10.647 -5.261 1.00 0.00 C ATOM 584 O ASN A 40 -0.228 -11.667 -5.269 1.00 0.00 O ATOM 585 CB ASN A 40 0.051 -10.060 -7.499 1.00 0.00 C ATOM 586 CG ASN A 40 -0.407 -10.448 -8.893 1.00 0.00 C ATOM 587 OD1 ASN A 40 -1.533 -10.905 -9.085 1.00 0.00 O ATOM 588 ND2 ASN A 40 0.470 -10.269 -9.876 1.00 0.00 N ATOM 0 H ASN A 40 -2.251 -8.071 -6.427 1.00 0.00 H new ATOM 0 HA ASN A 40 -2.044 -10.191 -7.010 1.00 0.00 H new ATOM 0 HB2 ASN A 40 0.648 -9.150 -7.555 1.00 0.00 H new ATOM 0 HB3 ASN A 40 0.698 -10.841 -7.101 1.00 0.00 H new ATOM 0 HD21 ASN A 40 0.219 -10.514 -10.834 1.00 0.00 H new ATOM 0 HD22 ASN A 40 1.394 -9.887 -9.672 1.00 0.00 H new ATOM 595 N LEU A 41 -1.532 -10.207 -4.171 1.00 0.00 N ATOM 596 CA LEU A 41 -1.423 -10.915 -2.899 1.00 0.00 C ATOM 597 C LEU A 41 -2.431 -12.061 -2.846 1.00 0.00 C ATOM 598 O LEU A 41 -3.637 -11.819 -2.787 1.00 0.00 O ATOM 599 CB LEU A 41 -1.694 -9.966 -1.726 1.00 0.00 C ATOM 600 CG LEU A 41 -0.475 -9.270 -1.132 1.00 0.00 C ATOM 601 CD1 LEU A 41 -0.912 -8.263 -0.080 1.00 0.00 C ATOM 602 CD2 LEU A 41 0.458 -10.297 -0.529 1.00 0.00 C ATOM 0 H LEU A 41 -2.109 -9.367 -4.140 1.00 0.00 H new ATOM 0 HA LEU A 41 -0.410 -11.308 -2.820 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -2.397 -9.202 -2.058 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -2.186 -10.531 -0.934 1.00 0.00 H new ATOM 0 HG LEU A 41 0.055 -8.737 -1.921 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -0.034 -7.771 0.339 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -1.562 -7.518 -0.538 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -1.453 -8.778 0.714 1.00 0.00 H new ATOM 0 HD21 LEU A 41 1.328 -9.794 -0.106 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -0.063 -10.845 0.257 1.00 0.00 H new ATOM 0 HD23 LEU A 41 0.782 -10.993 -1.303 1.00 0.00 H new ATOM 614 N SER A 42 -1.957 -13.305 -2.858 1.00 0.00 N ATOM 615 CA SER A 42 -2.873 -14.442 -2.799 1.00 0.00 C ATOM 616 C SER A 42 -3.629 -14.420 -1.476 1.00 0.00 C ATOM 617 O SER A 42 -3.112 -13.960 -0.462 1.00 0.00 O ATOM 618 CB SER A 42 -2.127 -15.767 -2.970 1.00 0.00 C ATOM 619 OG SER A 42 -0.947 -15.600 -3.737 1.00 0.00 O ATOM 0 H SER A 42 -0.968 -13.549 -2.907 1.00 0.00 H new ATOM 0 HA SER A 42 -3.583 -14.358 -3.622 1.00 0.00 H new ATOM 0 HB2 SER A 42 -1.872 -16.172 -1.991 1.00 0.00 H new ATOM 0 HB3 SER A 42 -2.779 -16.493 -3.455 1.00 0.00 H new ATOM 0 HG SER A 42 -0.491 -16.463 -3.828 1.00 0.00 H new ATOM 625 N ASP A 43 -4.863 -14.894 -1.493 1.00 0.00 N ATOM 626 CA ASP A 43 -5.683 -14.901 -0.292 1.00 0.00 C ATOM 627 C ASP A 43 -5.094 -15.780 0.793 1.00 0.00 C ATOM 628 O ASP A 43 -5.068 -15.407 1.964 1.00 0.00 O ATOM 629 CB ASP A 43 -7.109 -15.345 -0.625 1.00 0.00 C ATOM 630 CG ASP A 43 -8.094 -14.192 -0.584 1.00 0.00 C ATOM 631 OD1 ASP A 43 -7.896 -13.213 -1.337 1.00 0.00 O ATOM 632 OD2 ASP A 43 -9.058 -14.260 0.207 1.00 0.00 O ATOM 0 H ASP A 43 -5.318 -15.278 -2.321 1.00 0.00 H new ATOM 0 HA ASP A 43 -5.707 -13.882 0.094 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -7.124 -15.798 -1.616 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -7.423 -16.113 0.082 1.00 0.00 H new ATOM 637 N GLU A 44 -4.613 -16.940 0.392 1.00 0.00 N ATOM 638 CA GLU A 44 -4.017 -17.890 1.311 1.00 0.00 C ATOM 639 C GLU A 44 -2.773 -17.301 1.926 1.00 0.00 C ATOM 640 O GLU A 44 -2.600 -17.288 3.143 1.00 0.00 O ATOM 641 CB GLU A 44 -3.684 -19.191 0.568 1.00 0.00 C ATOM 642 CG GLU A 44 -2.214 -19.584 0.607 1.00 0.00 C ATOM 643 CD GLU A 44 -2.014 -21.081 0.725 1.00 0.00 C ATOM 644 OE1 GLU A 44 -2.245 -21.620 1.827 1.00 0.00 O ATOM 645 OE2 GLU A 44 -1.638 -21.712 -0.283 1.00 0.00 O ATOM 0 H GLU A 44 -4.624 -17.251 -0.579 1.00 0.00 H new ATOM 0 HA GLU A 44 -4.726 -18.113 2.108 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -4.275 -20.000 0.997 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -3.992 -19.089 -0.473 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -1.722 -19.226 -0.297 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -1.732 -19.089 1.450 1.00 0.00 H new ATOM 652 N MET A 45 -1.921 -16.796 1.059 1.00 0.00 N ATOM 653 CA MET A 45 -0.686 -16.180 1.494 1.00 0.00 C ATOM 654 C MET A 45 -1.020 -14.927 2.287 1.00 0.00 C ATOM 655 O MET A 45 -0.360 -14.611 3.274 1.00 0.00 O ATOM 656 CB MET A 45 0.233 -15.876 0.306 1.00 0.00 C ATOM 657 CG MET A 45 -0.287 -14.805 -0.631 1.00 0.00 C ATOM 658 SD MET A 45 0.854 -13.426 -0.798 1.00 0.00 S ATOM 659 CE MET A 45 0.952 -12.887 0.904 1.00 0.00 C ATOM 0 H MET A 45 -2.061 -16.800 0.049 1.00 0.00 H new ATOM 0 HA MET A 45 -0.138 -16.871 2.135 1.00 0.00 H new ATOM 0 HB2 MET A 45 1.207 -15.567 0.686 1.00 0.00 H new ATOM 0 HB3 MET A 45 0.388 -16.794 -0.261 1.00 0.00 H new ATOM 0 HG2 MET A 45 -0.470 -15.243 -1.612 1.00 0.00 H new ATOM 0 HG3 MET A 45 -1.245 -14.438 -0.262 1.00 0.00 H new ATOM 0 HE1 MET A 45 1.624 -12.032 0.977 1.00 0.00 H new ATOM 0 HE2 MET A 45 -0.040 -12.599 1.252 1.00 0.00 H new ATOM 0 HE3 MET A 45 1.331 -13.701 1.522 1.00 0.00 H new ATOM 669 N TYR A 46 -2.088 -14.249 1.874 1.00 0.00 N ATOM 670 CA TYR A 46 -2.551 -13.060 2.571 1.00 0.00 C ATOM 671 C TYR A 46 -3.124 -13.453 3.923 1.00 0.00 C ATOM 672 O TYR A 46 -3.044 -12.702 4.896 1.00 0.00 O ATOM 673 CB TYR A 46 -3.614 -12.333 1.754 1.00 0.00 C ATOM 674 CG TYR A 46 -3.898 -10.945 2.260 1.00 0.00 C ATOM 675 CD1 TYR A 46 -4.554 -10.739 3.466 1.00 0.00 C ATOM 676 CD2 TYR A 46 -3.497 -9.840 1.533 1.00 0.00 C ATOM 677 CE1 TYR A 46 -4.800 -9.461 3.931 1.00 0.00 C ATOM 678 CE2 TYR A 46 -3.738 -8.564 1.988 1.00 0.00 C ATOM 679 CZ TYR A 46 -4.389 -8.375 3.186 1.00 0.00 C ATOM 680 OH TYR A 46 -4.630 -7.098 3.640 1.00 0.00 O ATOM 0 H TYR A 46 -2.647 -14.505 1.060 1.00 0.00 H new ATOM 0 HA TYR A 46 -1.704 -12.388 2.712 1.00 0.00 H new ATOM 0 HB2 TYR A 46 -3.289 -12.276 0.715 1.00 0.00 H new ATOM 0 HB3 TYR A 46 -4.536 -12.914 1.768 1.00 0.00 H new ATOM 0 HD1 TYR A 46 -4.877 -11.589 4.049 1.00 0.00 H new ATOM 0 HD2 TYR A 46 -2.986 -9.980 0.592 1.00 0.00 H new ATOM 0 HE1 TYR A 46 -5.311 -9.313 4.871 1.00 0.00 H new ATOM 0 HE2 TYR A 46 -3.417 -7.712 1.406 1.00 0.00 H new ATOM 0 HH TYR A 46 -4.544 -6.465 2.897 1.00 0.00 H new ATOM 690 N GLU A 47 -3.704 -14.648 3.975 1.00 0.00 N ATOM 691 CA GLU A 47 -4.288 -15.166 5.203 1.00 0.00 C ATOM 692 C GLU A 47 -3.195 -15.538 6.193 1.00 0.00 C ATOM 693 O GLU A 47 -3.357 -15.377 7.403 1.00 0.00 O ATOM 694 CB GLU A 47 -5.164 -16.383 4.907 1.00 0.00 C ATOM 695 CG GLU A 47 -6.503 -16.028 4.283 1.00 0.00 C ATOM 696 CD GLU A 47 -7.655 -16.799 4.890 1.00 0.00 C ATOM 697 OE1 GLU A 47 -8.025 -16.499 6.043 1.00 0.00 O ATOM 698 OE2 GLU A 47 -8.192 -17.701 4.211 1.00 0.00 O ATOM 0 H GLU A 47 -3.781 -15.277 3.176 1.00 0.00 H new ATOM 0 HA GLU A 47 -4.910 -14.387 5.643 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -4.626 -17.054 4.237 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -5.337 -16.930 5.834 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -6.683 -14.960 4.403 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -6.464 -16.226 3.212 1.00 0.00 H new ATOM 705 N ILE A 48 -2.085 -16.056 5.675 1.00 0.00 N ATOM 706 CA ILE A 48 -0.979 -16.470 6.530 1.00 0.00 C ATOM 707 C ILE A 48 -0.475 -15.301 7.382 1.00 0.00 C ATOM 708 O ILE A 48 -0.172 -15.486 8.560 1.00 0.00 O ATOM 709 CB ILE A 48 0.176 -17.083 5.697 1.00 0.00 C ATOM 710 CG1 ILE A 48 -0.224 -18.474 5.191 1.00 0.00 C ATOM 711 CG2 ILE A 48 1.462 -17.171 6.512 1.00 0.00 C ATOM 712 CD1 ILE A 48 0.084 -18.700 3.728 1.00 0.00 C ATOM 0 H ILE A 48 -1.929 -16.198 4.677 1.00 0.00 H new ATOM 0 HA ILE A 48 -1.353 -17.242 7.202 1.00 0.00 H new ATOM 0 HB ILE A 48 0.363 -16.429 4.845 1.00 0.00 H new ATOM 0 HG12 ILE A 48 0.293 -19.229 5.783 1.00 0.00 H new ATOM 0 HG13 ILE A 48 -1.292 -18.617 5.355 1.00 0.00 H new ATOM 0 HG21 ILE A 48 2.252 -17.605 5.899 1.00 0.00 H new ATOM 0 HG22 ILE A 48 1.759 -16.172 6.833 1.00 0.00 H new ATOM 0 HG23 ILE A 48 1.296 -17.799 7.387 1.00 0.00 H new ATOM 0 HD11 ILE A 48 -0.226 -19.705 3.442 1.00 0.00 H new ATOM 0 HD12 ILE A 48 -0.455 -17.968 3.126 1.00 0.00 H new ATOM 0 HD13 ILE A 48 1.155 -18.590 3.560 1.00 0.00 H new ATOM 724 N LEU A 49 -0.419 -14.095 6.818 1.00 0.00 N ATOM 725 CA LEU A 49 0.020 -12.946 7.605 1.00 0.00 C ATOM 726 C LEU A 49 -1.061 -12.579 8.607 1.00 0.00 C ATOM 727 O LEU A 49 -0.785 -12.242 9.760 1.00 0.00 O ATOM 728 CB LEU A 49 0.356 -11.718 6.739 1.00 0.00 C ATOM 729 CG LEU A 49 0.975 -11.984 5.363 1.00 0.00 C ATOM 730 CD1 LEU A 49 1.814 -13.255 5.358 1.00 0.00 C ATOM 731 CD2 LEU A 49 -0.117 -12.056 4.317 1.00 0.00 C ATOM 0 H LEU A 49 -0.664 -13.892 5.849 1.00 0.00 H new ATOM 0 HA LEU A 49 0.938 -13.238 8.116 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -0.560 -11.146 6.593 1.00 0.00 H new ATOM 0 HB3 LEU A 49 1.041 -11.084 7.302 1.00 0.00 H new ATOM 0 HG LEU A 49 1.645 -11.158 5.125 1.00 0.00 H new ATOM 0 HD11 LEU A 49 2.236 -13.409 4.365 1.00 0.00 H new ATOM 0 HD12 LEU A 49 2.621 -13.161 6.084 1.00 0.00 H new ATOM 0 HD13 LEU A 49 1.186 -14.106 5.621 1.00 0.00 H new ATOM 0 HD21 LEU A 49 0.327 -12.245 3.340 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -0.806 -12.864 4.565 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -0.660 -11.111 4.292 1.00 0.00 H new ATOM 743 N SER A 50 -2.295 -12.643 8.135 1.00 0.00 N ATOM 744 CA SER A 50 -3.464 -12.312 8.943 1.00 0.00 C ATOM 745 C SER A 50 -3.712 -13.342 10.042 1.00 0.00 C ATOM 746 O SER A 50 -4.409 -13.063 11.016 1.00 0.00 O ATOM 747 CB SER A 50 -4.705 -12.199 8.050 1.00 0.00 C ATOM 748 OG SER A 50 -5.348 -10.947 8.229 1.00 0.00 O ATOM 0 H SER A 50 -2.518 -12.926 7.181 1.00 0.00 H new ATOM 0 HA SER A 50 -3.266 -11.354 9.425 1.00 0.00 H new ATOM 0 HB2 SER A 50 -4.418 -12.318 7.005 1.00 0.00 H new ATOM 0 HB3 SER A 50 -5.400 -13.005 8.283 1.00 0.00 H new ATOM 0 HG SER A 50 -6.136 -10.898 7.648 1.00 0.00 H new ATOM 754 N ASN A 51 -3.131 -14.529 9.886 1.00 0.00 N ATOM 755 CA ASN A 51 -3.283 -15.596 10.873 1.00 0.00 C ATOM 756 C ASN A 51 -2.123 -15.579 11.863 1.00 0.00 C ATOM 757 O ASN A 51 -2.245 -16.053 12.991 1.00 0.00 O ATOM 758 CB ASN A 51 -3.358 -16.954 10.177 1.00 0.00 C ATOM 759 CG ASN A 51 -4.656 -17.683 10.460 1.00 0.00 C ATOM 760 OD1 ASN A 51 -4.691 -18.622 11.254 1.00 0.00 O ATOM 761 ND2 ASN A 51 -5.731 -17.255 9.807 1.00 0.00 N ATOM 0 H ASN A 51 -2.550 -14.777 9.085 1.00 0.00 H new ATOM 0 HA ASN A 51 -4.210 -15.428 11.421 1.00 0.00 H new ATOM 0 HB2 ASN A 51 -3.252 -16.813 9.101 1.00 0.00 H new ATOM 0 HB3 ASN A 51 -2.521 -17.571 10.502 1.00 0.00 H new ATOM 0 HD21 ASN A 51 -6.632 -17.709 9.955 1.00 0.00 H new ATOM 0 HD22 ASN A 51 -5.655 -16.472 9.158 1.00 0.00 H new ATOM 768 N LEU A 52 -1.004 -15.013 11.430 1.00 0.00 N ATOM 769 CA LEU A 52 0.178 -14.905 12.257 1.00 0.00 C ATOM 770 C LEU A 52 -0.083 -14.007 13.451 1.00 0.00 C ATOM 771 O LEU A 52 -1.051 -13.244 13.490 1.00 0.00 O ATOM 772 CB LEU A 52 1.352 -14.368 11.437 1.00 0.00 C ATOM 773 CG LEU A 52 2.177 -15.439 10.719 1.00 0.00 C ATOM 774 CD1 LEU A 52 2.523 -14.994 9.310 1.00 0.00 C ATOM 775 CD2 LEU A 52 3.443 -15.756 11.502 1.00 0.00 C ATOM 0 H LEU A 52 -0.896 -14.618 10.496 1.00 0.00 H new ATOM 0 HA LEU A 52 0.432 -15.900 12.624 1.00 0.00 H new ATOM 0 HB2 LEU A 52 0.968 -13.667 10.696 1.00 0.00 H new ATOM 0 HB3 LEU A 52 2.011 -13.804 12.098 1.00 0.00 H new ATOM 0 HG LEU A 52 1.575 -16.346 10.655 1.00 0.00 H new ATOM 0 HD11 LEU A 52 3.109 -15.769 8.817 1.00 0.00 H new ATOM 0 HD12 LEU A 52 1.606 -14.820 8.748 1.00 0.00 H new ATOM 0 HD13 LEU A 52 3.103 -14.072 9.352 1.00 0.00 H new ATOM 0 HD21 LEU A 52 4.015 -16.519 10.975 1.00 0.00 H new ATOM 0 HD22 LEU A 52 4.046 -14.853 11.600 1.00 0.00 H new ATOM 0 HD23 LEU A 52 3.176 -16.123 12.493 1.00 0.00 H new ATOM 787 N PRO A 53 0.788 -14.114 14.450 1.00 0.00 N ATOM 788 CA PRO A 53 0.691 -13.346 15.685 1.00 0.00 C ATOM 789 C PRO A 53 1.249 -11.930 15.547 1.00 0.00 C ATOM 790 O PRO A 53 1.454 -11.241 16.545 1.00 0.00 O ATOM 791 CB PRO A 53 1.537 -14.185 16.634 1.00 0.00 C ATOM 792 CG PRO A 53 2.618 -14.717 15.768 1.00 0.00 C ATOM 793 CD PRO A 53 1.953 -15.016 14.451 1.00 0.00 C ATOM 0 HA PRO A 53 -0.337 -13.189 16.013 1.00 0.00 H new ATOM 0 HB2 PRO A 53 1.938 -13.584 17.450 1.00 0.00 H new ATOM 0 HB3 PRO A 53 0.954 -14.988 17.086 1.00 0.00 H new ATOM 0 HG2 PRO A 53 3.421 -13.990 15.648 1.00 0.00 H new ATOM 0 HG3 PRO A 53 3.062 -15.615 16.198 1.00 0.00 H new ATOM 0 HD2 PRO A 53 2.617 -14.817 13.610 1.00 0.00 H new ATOM 0 HD3 PRO A 53 1.653 -16.061 14.380 1.00 0.00 H new ATOM 801 N GLU A 54 1.488 -11.510 14.299 1.00 0.00 N ATOM 802 CA GLU A 54 2.015 -10.177 13.983 1.00 0.00 C ATOM 803 C GLU A 54 3.539 -10.149 14.017 1.00 0.00 C ATOM 804 O GLU A 54 4.147 -9.084 13.916 1.00 0.00 O ATOM 805 CB GLU A 54 1.442 -9.097 14.910 1.00 0.00 C ATOM 806 CG GLU A 54 0.144 -8.492 14.399 1.00 0.00 C ATOM 807 CD GLU A 54 0.367 -7.210 13.621 1.00 0.00 C ATOM 808 OE1 GLU A 54 0.410 -6.133 14.251 1.00 0.00 O ATOM 809 OE2 GLU A 54 0.500 -7.285 12.382 1.00 0.00 O ATOM 0 H GLU A 54 1.320 -12.088 13.476 1.00 0.00 H new ATOM 0 HA GLU A 54 1.692 -9.952 12.966 1.00 0.00 H new ATOM 0 HB2 GLU A 54 1.270 -9.528 15.896 1.00 0.00 H new ATOM 0 HB3 GLU A 54 2.180 -8.305 15.033 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -0.364 -9.216 13.762 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -0.516 -8.291 15.243 1.00 0.00 H new ATOM 816 N SER A 55 4.157 -11.319 14.149 1.00 0.00 N ATOM 817 CA SER A 55 5.610 -11.405 14.184 1.00 0.00 C ATOM 818 C SER A 55 6.211 -10.941 12.858 1.00 0.00 C ATOM 819 O SER A 55 7.311 -10.386 12.823 1.00 0.00 O ATOM 820 CB SER A 55 6.052 -12.836 14.501 1.00 0.00 C ATOM 821 OG SER A 55 6.847 -12.876 15.673 1.00 0.00 O ATOM 0 H SER A 55 3.676 -12.215 14.233 1.00 0.00 H new ATOM 0 HA SER A 55 5.974 -10.746 14.973 1.00 0.00 H new ATOM 0 HB2 SER A 55 5.175 -13.471 14.631 1.00 0.00 H new ATOM 0 HB3 SER A 55 6.617 -13.240 13.661 1.00 0.00 H new ATOM 0 HG SER A 55 7.115 -13.801 15.855 1.00 0.00 H new ATOM 827 N VAL A 56 5.475 -11.155 11.768 1.00 0.00 N ATOM 828 CA VAL A 56 5.915 -10.750 10.458 1.00 0.00 C ATOM 829 C VAL A 56 5.603 -9.286 10.225 1.00 0.00 C ATOM 830 O VAL A 56 5.032 -8.600 11.072 1.00 0.00 O ATOM 831 CB VAL A 56 5.240 -11.574 9.335 1.00 0.00 C ATOM 832 CG1 VAL A 56 6.164 -11.704 8.134 1.00 0.00 C ATOM 833 CG2 VAL A 56 4.819 -12.949 9.831 1.00 0.00 C ATOM 0 H VAL A 56 4.563 -11.612 11.781 1.00 0.00 H new ATOM 0 HA VAL A 56 6.991 -10.923 10.424 1.00 0.00 H new ATOM 0 HB VAL A 56 4.342 -11.039 9.028 1.00 0.00 H new ATOM 0 HG11 VAL A 56 5.670 -12.287 7.356 1.00 0.00 H new ATOM 0 HG12 VAL A 56 6.402 -10.712 7.749 1.00 0.00 H new ATOM 0 HG13 VAL A 56 7.083 -12.206 8.435 1.00 0.00 H new ATOM 0 HG21 VAL A 56 4.349 -13.501 9.017 1.00 0.00 H new ATOM 0 HG22 VAL A 56 5.696 -13.494 10.180 1.00 0.00 H new ATOM 0 HG23 VAL A 56 4.110 -12.838 10.652 1.00 0.00 H new ATOM 843 N ALA A 57 5.969 -8.845 9.054 1.00 0.00 N ATOM 844 CA ALA A 57 5.740 -7.480 8.621 1.00 0.00 C ATOM 845 C ALA A 57 5.490 -7.436 7.119 1.00 0.00 C ATOM 846 O ALA A 57 6.261 -8.000 6.343 1.00 0.00 O ATOM 847 CB ALA A 57 6.926 -6.600 8.988 1.00 0.00 C ATOM 0 H ALA A 57 6.441 -9.424 8.359 1.00 0.00 H new ATOM 0 HA ALA A 57 4.856 -7.098 9.131 1.00 0.00 H new ATOM 0 HB1 ALA A 57 6.738 -5.579 8.656 1.00 0.00 H new ATOM 0 HB2 ALA A 57 7.066 -6.610 10.069 1.00 0.00 H new ATOM 0 HB3 ALA A 57 7.825 -6.980 8.502 1.00 0.00 H new ATOM 853 N TYR A 58 4.427 -6.757 6.702 1.00 0.00 N ATOM 854 CA TYR A 58 4.128 -6.649 5.284 1.00 0.00 C ATOM 855 C TYR A 58 4.801 -5.423 4.713 1.00 0.00 C ATOM 856 O TYR A 58 4.574 -4.308 5.170 1.00 0.00 O ATOM 857 CB TYR A 58 2.619 -6.606 5.029 1.00 0.00 C ATOM 858 CG TYR A 58 2.260 -6.450 3.568 1.00 0.00 C ATOM 859 CD1 TYR A 58 2.317 -5.208 2.951 1.00 0.00 C ATOM 860 CD2 TYR A 58 1.873 -7.542 2.806 1.00 0.00 C ATOM 861 CE1 TYR A 58 1.997 -5.059 1.615 1.00 0.00 C ATOM 862 CE2 TYR A 58 1.552 -7.402 1.469 1.00 0.00 C ATOM 863 CZ TYR A 58 1.615 -6.158 0.878 1.00 0.00 C ATOM 864 OH TYR A 58 1.296 -6.014 -0.456 1.00 0.00 O ATOM 0 H TYR A 58 3.768 -6.280 7.318 1.00 0.00 H new ATOM 0 HA TYR A 58 4.516 -7.537 4.784 1.00 0.00 H new ATOM 0 HB2 TYR A 58 2.167 -7.522 5.410 1.00 0.00 H new ATOM 0 HB3 TYR A 58 2.186 -5.779 5.592 1.00 0.00 H new ATOM 0 HD1 TYR A 58 2.617 -4.343 3.525 1.00 0.00 H new ATOM 0 HD2 TYR A 58 1.822 -8.518 3.265 1.00 0.00 H new ATOM 0 HE1 TYR A 58 2.046 -4.085 1.151 1.00 0.00 H new ATOM 0 HE2 TYR A 58 1.253 -8.263 0.890 1.00 0.00 H new ATOM 0 HH TYR A 58 1.422 -6.870 -0.917 1.00 0.00 H new ATOM 874 N THR A 59 5.646 -5.642 3.724 1.00 0.00 N ATOM 875 CA THR A 59 6.371 -4.553 3.099 1.00 0.00 C ATOM 876 C THR A 59 5.830 -4.282 1.702 1.00 0.00 C ATOM 877 O THR A 59 5.625 -5.202 0.913 1.00 0.00 O ATOM 878 CB THR A 59 7.884 -4.816 3.057 1.00 0.00 C ATOM 879 OG1 THR A 59 8.264 -5.859 3.945 1.00 0.00 O ATOM 880 CG2 THR A 59 8.700 -3.589 3.417 1.00 0.00 C ATOM 0 H THR A 59 5.847 -6.564 3.336 1.00 0.00 H new ATOM 0 HA THR A 59 6.217 -3.665 3.712 1.00 0.00 H new ATOM 0 HB THR A 59 8.092 -5.102 2.026 1.00 0.00 H new ATOM 0 HG1 THR A 59 9.232 -5.999 3.890 1.00 0.00 H new ATOM 0 HG21 THR A 59 9.762 -3.832 3.371 1.00 0.00 H new ATOM 0 HG22 THR A 59 8.481 -2.787 2.713 1.00 0.00 H new ATOM 0 HG23 THR A 59 8.445 -3.266 4.426 1.00 0.00 H new ATOM 888 N CYS A 60 5.572 -3.014 1.416 1.00 0.00 N ATOM 889 CA CYS A 60 5.023 -2.616 0.130 1.00 0.00 C ATOM 890 C CYS A 60 6.092 -2.673 -0.951 1.00 0.00 C ATOM 891 O CYS A 60 7.287 -2.692 -0.663 1.00 0.00 O ATOM 892 CB CYS A 60 4.421 -1.211 0.233 1.00 0.00 C ATOM 893 SG CYS A 60 5.630 0.111 0.477 1.00 0.00 S ATOM 0 H CYS A 60 5.735 -2.241 2.061 1.00 0.00 H new ATOM 0 HA CYS A 60 4.232 -3.313 -0.148 1.00 0.00 H new ATOM 0 HB2 CYS A 60 3.856 -1.005 -0.676 1.00 0.00 H new ATOM 0 HB3 CYS A 60 3.712 -1.194 1.060 1.00 0.00 H new ATOM 0 HG CYS A 60 5.270 0.848 1.485 1.00 0.00 H new ATOM 898 N VAL A 61 5.645 -2.742 -2.196 1.00 0.00 N ATOM 899 CA VAL A 61 6.544 -2.855 -3.334 1.00 0.00 C ATOM 900 C VAL A 61 7.632 -1.781 -3.337 1.00 0.00 C ATOM 901 O VAL A 61 8.792 -2.071 -3.637 1.00 0.00 O ATOM 902 CB VAL A 61 5.751 -2.774 -4.651 1.00 0.00 C ATOM 903 CG1 VAL A 61 4.913 -1.506 -4.689 1.00 0.00 C ATOM 904 CG2 VAL A 61 6.687 -2.834 -5.846 1.00 0.00 C ATOM 0 H VAL A 61 4.656 -2.721 -2.445 1.00 0.00 H new ATOM 0 HA VAL A 61 7.035 -3.824 -3.247 1.00 0.00 H new ATOM 0 HB VAL A 61 5.080 -3.632 -4.702 1.00 0.00 H new ATOM 0 HG11 VAL A 61 4.359 -1.464 -5.627 1.00 0.00 H new ATOM 0 HG12 VAL A 61 4.213 -1.507 -3.853 1.00 0.00 H new ATOM 0 HG13 VAL A 61 5.566 -0.636 -4.614 1.00 0.00 H new ATOM 0 HG21 VAL A 61 6.106 -2.775 -6.766 1.00 0.00 H new ATOM 0 HG22 VAL A 61 7.385 -1.998 -5.804 1.00 0.00 H new ATOM 0 HG23 VAL A 61 7.242 -3.772 -5.827 1.00 0.00 H new ATOM 914 N ASN A 62 7.266 -0.548 -3.024 1.00 0.00 N ATOM 915 CA ASN A 62 8.233 0.544 -3.018 1.00 0.00 C ATOM 916 C ASN A 62 9.298 0.337 -1.956 1.00 0.00 C ATOM 917 O ASN A 62 10.487 0.525 -2.204 1.00 0.00 O ATOM 918 CB ASN A 62 7.526 1.883 -2.810 1.00 0.00 C ATOM 919 CG ASN A 62 8.335 3.052 -3.334 1.00 0.00 C ATOM 920 OD1 ASN A 62 8.617 4.002 -2.604 1.00 0.00 O ATOM 921 ND2 ASN A 62 8.716 2.987 -4.604 1.00 0.00 N ATOM 0 H ASN A 62 6.315 -0.277 -2.772 1.00 0.00 H new ATOM 0 HA ASN A 62 8.728 0.554 -3.989 1.00 0.00 H new ATOM 0 HB2 ASN A 62 6.558 1.861 -3.311 1.00 0.00 H new ATOM 0 HB3 ASN A 62 7.332 2.027 -1.747 1.00 0.00 H new ATOM 0 HD21 ASN A 62 9.265 3.744 -5.011 1.00 0.00 H new ATOM 0 HD22 ASN A 62 8.460 2.180 -5.173 1.00 0.00 H new ATOM 928 N CYS A 63 8.868 -0.073 -0.782 1.00 0.00 N ATOM 929 CA CYS A 63 9.780 -0.334 0.309 1.00 0.00 C ATOM 930 C CYS A 63 10.598 -1.569 -0.014 1.00 0.00 C ATOM 931 O CYS A 63 11.798 -1.632 0.255 1.00 0.00 O ATOM 932 CB CYS A 63 9.006 -0.528 1.606 1.00 0.00 C ATOM 933 SG CYS A 63 8.556 1.021 2.419 1.00 0.00 S ATOM 0 H CYS A 63 7.886 -0.233 -0.559 1.00 0.00 H new ATOM 0 HA CYS A 63 10.450 0.516 0.438 1.00 0.00 H new ATOM 0 HB2 CYS A 63 8.099 -1.095 1.397 1.00 0.00 H new ATOM 0 HB3 CYS A 63 9.606 -1.127 2.291 1.00 0.00 H new ATOM 0 HG CYS A 63 7.273 1.207 2.318 1.00 0.00 H new