USER MOD reduce.3.24.130724 H: found=0, std=0, add=297, rem=0, adj=16 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 35 HIS : no HD1:sc= -0.158 K(o=-1.3,f=-3.1) USER MOD Set 1.2: A 38 CYS SG : rot 148:sc= -1.15 USER MOD Set 2.1: A 27 CYS SG : rot 160:sc= 1.49 USER MOD Set 2.2: A 30 CYS SG : rot -30:sc= -2.78! USER MOD Set 2.3: A 60 CYS SG : rot -133:sc= 1.81 USER MOD Set 2.4: A 63 CYS SG : rot 103:sc= -2.58! USER MOD Single : A 24 MET CE :methyl -167:sc= -9.21! (180deg=-9.71!) USER MOD Single : A 25 MET CE :methyl -149:sc= -4.51! (180deg=-8.64!) USER MOD Single : A 26 GLN : amide:sc= -0.0576 K(o=-0.058,f=-0.8) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 SER OG : rot 180:sc= -0.416 USER MOD Single : A 37 LYS NZ :NH3+ -153:sc= -0.0895 (180deg=-0.86) USER MOD Single : A 40 ASN : amide:sc= -0.482 X(o=-0.48,f=-0.28) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 45 MET CE :methyl 179:sc= -7.42! (180deg=-7.77!) USER MOD Single : A 46 TYR OH : rot -113:sc= 0.104 USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 51 ASN : amide:sc= -0.0236 K(o=-0.024,f=-1.2!) USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD Single : A 58 TYR OH : rot 27:sc= -5.33! USER MOD Single : A 59 THR OG1 : rot 180:sc= 0 USER MOD Single : A 62 ASN : amide:sc=-0.00328 X(o=-0.0033,f=0) USER MOD ----------------------------------------------------------------- ATOM 330 N MET A 24 -7.040 -4.033 1.290 1.00 0.00 N ATOM 331 CA MET A 24 -5.670 -3.542 1.230 1.00 0.00 C ATOM 332 C MET A 24 -4.861 -4.070 2.410 1.00 0.00 C ATOM 333 O MET A 24 -5.423 -4.493 3.420 1.00 0.00 O ATOM 334 CB MET A 24 -5.655 -2.007 1.216 1.00 0.00 C ATOM 335 CG MET A 24 -6.646 -1.396 0.228 1.00 0.00 C ATOM 336 SD MET A 24 -6.163 0.239 -0.355 1.00 0.00 S ATOM 337 CE MET A 24 -4.529 -0.125 -0.959 1.00 0.00 C ATOM 0 HA MET A 24 -5.213 -3.904 0.309 1.00 0.00 H new ATOM 0 HB2 MET A 24 -5.880 -1.640 2.218 1.00 0.00 H new ATOM 0 HB3 MET A 24 -4.650 -1.664 0.969 1.00 0.00 H new ATOM 0 HG2 MET A 24 -6.751 -2.062 -0.628 1.00 0.00 H new ATOM 0 HG3 MET A 24 -7.625 -1.330 0.702 1.00 0.00 H new ATOM 0 HE1 MET A 24 -3.994 0.806 -1.144 1.00 0.00 H new ATOM 0 HE2 MET A 24 -3.989 -0.712 -0.216 1.00 0.00 H new ATOM 0 HE3 MET A 24 -4.602 -0.692 -1.887 1.00 0.00 H new ATOM 347 N MET A 25 -3.538 -4.040 2.279 1.00 0.00 N ATOM 348 CA MET A 25 -2.652 -4.509 3.340 1.00 0.00 C ATOM 349 C MET A 25 -1.906 -3.350 3.978 1.00 0.00 C ATOM 350 O MET A 25 -1.651 -2.336 3.336 1.00 0.00 O ATOM 351 CB MET A 25 -1.645 -5.510 2.804 1.00 0.00 C ATOM 352 CG MET A 25 -0.760 -6.108 3.881 1.00 0.00 C ATOM 353 SD MET A 25 -1.664 -7.151 5.034 1.00 0.00 S ATOM 354 CE MET A 25 -1.398 -8.745 4.269 1.00 0.00 C ATOM 0 H MET A 25 -3.056 -3.696 1.449 1.00 0.00 H new ATOM 0 HA MET A 25 -3.276 -4.993 4.092 1.00 0.00 H new ATOM 0 HB2 MET A 25 -2.178 -6.313 2.294 1.00 0.00 H new ATOM 0 HB3 MET A 25 -1.018 -5.020 2.059 1.00 0.00 H new ATOM 0 HG2 MET A 25 0.029 -6.695 3.411 1.00 0.00 H new ATOM 0 HG3 MET A 25 -0.274 -5.303 4.432 1.00 0.00 H new ATOM 0 HE1 MET A 25 -2.255 -9.389 4.463 1.00 0.00 H new ATOM 0 HE2 MET A 25 -1.277 -8.617 3.193 1.00 0.00 H new ATOM 0 HE3 MET A 25 -0.499 -9.202 4.683 1.00 0.00 H new ATOM 364 N GLN A 26 -1.553 -3.519 5.241 1.00 0.00 N ATOM 365 CA GLN A 26 -0.825 -2.496 5.987 1.00 0.00 C ATOM 366 C GLN A 26 0.683 -2.730 5.925 1.00 0.00 C ATOM 367 O GLN A 26 1.192 -3.682 6.515 1.00 0.00 O ATOM 368 CB GLN A 26 -1.294 -2.480 7.441 1.00 0.00 C ATOM 369 CG GLN A 26 -0.780 -1.295 8.237 1.00 0.00 C ATOM 370 CD GLN A 26 -1.805 -0.774 9.222 1.00 0.00 C ATOM 371 OE1 GLN A 26 -2.701 -1.504 9.648 1.00 0.00 O ATOM 372 NE2 GLN A 26 -1.676 0.493 9.593 1.00 0.00 N ATOM 0 H GLN A 26 -1.759 -4.361 5.779 1.00 0.00 H new ATOM 0 HA GLN A 26 -1.034 -1.530 5.528 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -2.384 -2.474 7.461 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -0.971 -3.400 7.927 1.00 0.00 H new ATOM 0 HG2 GLN A 26 0.122 -1.586 8.775 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -0.499 -0.495 7.552 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -0.918 1.061 9.214 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -2.335 0.900 10.257 1.00 0.00 H new ATOM 381 N CYS A 27 1.398 -1.861 5.218 1.00 0.00 N ATOM 382 CA CYS A 27 2.838 -1.990 5.098 1.00 0.00 C ATOM 383 C CYS A 27 3.514 -1.819 6.464 1.00 0.00 C ATOM 384 O CYS A 27 2.949 -1.216 7.369 1.00 0.00 O ATOM 385 CB CYS A 27 3.355 -0.953 4.101 1.00 0.00 C ATOM 386 SG CYS A 27 5.150 -0.897 3.948 1.00 0.00 S ATOM 0 H CYS A 27 1.001 -1.063 4.722 1.00 0.00 H new ATOM 0 HA CYS A 27 3.081 -2.988 4.733 1.00 0.00 H new ATOM 0 HB2 CYS A 27 2.925 -1.163 3.121 1.00 0.00 H new ATOM 0 HB3 CYS A 27 2.997 0.032 4.401 1.00 0.00 H new ATOM 0 HG CYS A 27 5.472 -0.323 2.827 1.00 0.00 H new ATOM 391 N GLY A 28 4.721 -2.359 6.615 1.00 0.00 N ATOM 392 CA GLY A 28 5.426 -2.245 7.883 1.00 0.00 C ATOM 393 C GLY A 28 6.504 -1.181 7.851 1.00 0.00 C ATOM 394 O GLY A 28 6.982 -0.737 8.895 1.00 0.00 O ATOM 0 H GLY A 28 5.222 -2.870 5.888 1.00 0.00 H new ATOM 0 HA2 GLY A 28 4.712 -2.011 8.673 1.00 0.00 H new ATOM 0 HA3 GLY A 28 5.875 -3.206 8.134 1.00 0.00 H new ATOM 398 N LYS A 29 6.884 -0.777 6.650 1.00 0.00 N ATOM 399 CA LYS A 29 7.908 0.238 6.466 1.00 0.00 C ATOM 400 C LYS A 29 7.292 1.638 6.510 1.00 0.00 C ATOM 401 O LYS A 29 7.699 2.473 7.316 1.00 0.00 O ATOM 402 CB LYS A 29 8.625 0.024 5.133 1.00 0.00 C ATOM 403 CG LYS A 29 10.139 -0.009 5.261 1.00 0.00 C ATOM 404 CD LYS A 29 10.779 -0.936 4.236 1.00 0.00 C ATOM 405 CE LYS A 29 11.805 -0.203 3.382 1.00 0.00 C ATOM 406 NZ LYS A 29 13.199 -0.485 3.824 1.00 0.00 N ATOM 0 H LYS A 29 6.494 -1.141 5.780 1.00 0.00 H new ATOM 0 HA LYS A 29 8.630 0.151 7.278 1.00 0.00 H new ATOM 0 HB2 LYS A 29 8.284 -0.913 4.692 1.00 0.00 H new ATOM 0 HB3 LYS A 29 8.343 0.821 4.445 1.00 0.00 H new ATOM 0 HG2 LYS A 29 10.535 0.999 5.136 1.00 0.00 H new ATOM 0 HG3 LYS A 29 10.411 -0.336 6.265 1.00 0.00 H new ATOM 0 HD2 LYS A 29 11.260 -1.769 4.748 1.00 0.00 H new ATOM 0 HD3 LYS A 29 10.006 -1.359 3.594 1.00 0.00 H new ATOM 0 HE2 LYS A 29 11.688 -0.499 2.340 1.00 0.00 H new ATOM 0 HE3 LYS A 29 11.619 0.870 3.431 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 13.867 0.032 3.218 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 13.319 -0.179 4.811 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 13.386 -1.506 3.753 1.00 0.00 H new ATOM 420 N CYS A 30 6.310 1.889 5.650 1.00 0.00 N ATOM 421 CA CYS A 30 5.641 3.184 5.613 1.00 0.00 C ATOM 422 C CYS A 30 4.204 3.056 6.122 1.00 0.00 C ATOM 423 O CYS A 30 3.442 4.020 6.120 1.00 0.00 O ATOM 424 CB CYS A 30 5.667 3.764 4.192 1.00 0.00 C ATOM 425 SG CYS A 30 4.772 2.787 2.973 1.00 0.00 S ATOM 0 H CYS A 30 5.960 1.213 4.970 1.00 0.00 H new ATOM 0 HA CYS A 30 6.177 3.870 6.269 1.00 0.00 H new ATOM 0 HB2 CYS A 30 5.245 4.769 4.215 1.00 0.00 H new ATOM 0 HB3 CYS A 30 6.704 3.861 3.871 1.00 0.00 H new ATOM 0 HG CYS A 30 4.805 1.533 3.313 1.00 0.00 H new ATOM 430 N ASP A 31 3.847 1.848 6.562 1.00 0.00 N ATOM 431 CA ASP A 31 2.513 1.574 7.082 1.00 0.00 C ATOM 432 C ASP A 31 1.424 1.916 6.071 1.00 0.00 C ATOM 433 O ASP A 31 0.253 2.032 6.432 1.00 0.00 O ATOM 434 CB ASP A 31 2.282 2.327 8.391 1.00 0.00 C ATOM 435 CG ASP A 31 2.630 1.482 9.600 1.00 0.00 C ATOM 436 OD1 ASP A 31 3.834 1.221 9.815 1.00 0.00 O ATOM 437 OD2 ASP A 31 1.701 1.075 10.331 1.00 0.00 O ATOM 0 H ASP A 31 4.471 1.041 6.567 1.00 0.00 H new ATOM 0 HA ASP A 31 2.454 0.503 7.275 1.00 0.00 H new ATOM 0 HB2 ASP A 31 2.884 3.235 8.398 1.00 0.00 H new ATOM 0 HB3 ASP A 31 1.238 2.636 8.453 1.00 0.00 H new ATOM 442 N ARG A 32 1.803 2.068 4.806 1.00 0.00 N ATOM 443 CA ARG A 32 0.841 2.381 3.768 1.00 0.00 C ATOM 444 C ARG A 32 0.013 1.153 3.403 1.00 0.00 C ATOM 445 O ARG A 32 0.478 0.018 3.499 1.00 0.00 O ATOM 446 CB ARG A 32 1.545 2.940 2.538 1.00 0.00 C ATOM 447 CG ARG A 32 1.951 4.405 2.681 1.00 0.00 C ATOM 448 CD ARG A 32 2.114 5.058 1.322 1.00 0.00 C ATOM 449 NE ARG A 32 2.301 6.509 1.417 1.00 0.00 N ATOM 450 CZ ARG A 32 3.433 7.145 1.120 1.00 0.00 C ATOM 451 NH1 ARG A 32 4.512 6.468 0.741 1.00 0.00 N ATOM 452 NH2 ARG A 32 3.482 8.468 1.210 1.00 0.00 N ATOM 0 H ARG A 32 2.766 1.979 4.481 1.00 0.00 H new ATOM 0 HA ARG A 32 0.162 3.142 4.153 1.00 0.00 H new ATOM 0 HB2 ARG A 32 2.434 2.343 2.336 1.00 0.00 H new ATOM 0 HB3 ARG A 32 0.888 2.836 1.675 1.00 0.00 H new ATOM 0 HG2 ARG A 32 1.197 4.941 3.258 1.00 0.00 H new ATOM 0 HG3 ARG A 32 2.886 4.475 3.237 1.00 0.00 H new ATOM 0 HD2 ARG A 32 2.970 4.617 0.811 1.00 0.00 H new ATOM 0 HD3 ARG A 32 1.235 4.847 0.713 1.00 0.00 H new ATOM 0 HE ARG A 32 1.510 7.070 1.732 1.00 0.00 H new ATOM 0 HH11 ARG A 32 4.479 5.451 0.675 1.00 0.00 H new ATOM 0 HH12 ARG A 32 5.373 6.966 0.516 1.00 0.00 H new ATOM 0 HH21 ARG A 32 2.657 8.990 1.505 1.00 0.00 H new ATOM 0 HH22 ARG A 32 4.345 8.963 0.984 1.00 0.00 H new ATOM 466 N TRP A 33 -1.217 1.404 2.984 1.00 0.00 N ATOM 467 CA TRP A 33 -2.128 0.350 2.601 1.00 0.00 C ATOM 468 C TRP A 33 -1.981 0.027 1.121 1.00 0.00 C ATOM 469 O TRP A 33 -2.119 0.908 0.272 1.00 0.00 O ATOM 470 CB TRP A 33 -3.577 0.754 2.925 1.00 0.00 C ATOM 471 CG TRP A 33 -3.917 0.670 4.386 1.00 0.00 C ATOM 472 CD1 TRP A 33 -3.847 1.678 5.305 1.00 0.00 C ATOM 473 CD2 TRP A 33 -4.392 -0.480 5.092 1.00 0.00 C ATOM 474 NE1 TRP A 33 -4.234 1.218 6.542 1.00 0.00 N ATOM 475 CE2 TRP A 33 -4.576 -0.102 6.435 1.00 0.00 C ATOM 476 CE3 TRP A 33 -4.674 -1.791 4.720 1.00 0.00 C ATOM 477 CZ2 TRP A 33 -5.029 -0.993 7.404 1.00 0.00 C ATOM 478 CZ3 TRP A 33 -5.127 -2.674 5.684 1.00 0.00 C ATOM 479 CH2 TRP A 33 -5.301 -2.272 7.010 1.00 0.00 C ATOM 0 H TRP A 33 -1.606 2.343 2.902 1.00 0.00 H new ATOM 0 HA TRP A 33 -1.882 -0.546 3.171 1.00 0.00 H new ATOM 0 HB2 TRP A 33 -3.746 1.774 2.580 1.00 0.00 H new ATOM 0 HB3 TRP A 33 -4.257 0.112 2.366 1.00 0.00 H new ATOM 0 HD1 TRP A 33 -3.533 2.689 5.091 1.00 0.00 H new ATOM 0 HE1 TRP A 33 -4.261 1.771 7.399 1.00 0.00 H new ATOM 0 HE3 TRP A 33 -4.542 -2.113 3.698 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 -5.161 -0.684 8.430 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 -5.350 -3.693 5.406 1.00 0.00 H new ATOM 0 HH2 TRP A 33 -5.657 -2.986 7.738 1.00 0.00 H new ATOM 490 N VAL A 34 -1.689 -1.232 0.817 1.00 0.00 N ATOM 491 CA VAL A 34 -1.530 -1.667 -0.563 1.00 0.00 C ATOM 492 C VAL A 34 -2.658 -2.617 -0.938 1.00 0.00 C ATOM 493 O VAL A 34 -3.071 -3.447 -0.131 1.00 0.00 O ATOM 494 CB VAL A 34 -0.184 -2.370 -0.804 1.00 0.00 C ATOM 495 CG1 VAL A 34 0.091 -2.477 -2.297 1.00 0.00 C ATOM 496 CG2 VAL A 34 0.943 -1.634 -0.096 1.00 0.00 C ATOM 0 H VAL A 34 -1.558 -1.969 1.509 1.00 0.00 H new ATOM 0 HA VAL A 34 -1.558 -0.773 -1.186 1.00 0.00 H new ATOM 0 HB VAL A 34 -0.238 -3.377 -0.389 1.00 0.00 H new ATOM 0 HG11 VAL A 34 1.047 -2.976 -2.456 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -0.703 -3.053 -2.773 1.00 0.00 H new ATOM 0 HG13 VAL A 34 0.126 -1.479 -2.733 1.00 0.00 H new ATOM 0 HG21 VAL A 34 1.886 -2.149 -0.280 1.00 0.00 H new ATOM 0 HG22 VAL A 34 1.006 -0.614 -0.475 1.00 0.00 H new ATOM 0 HG23 VAL A 34 0.746 -1.611 0.976 1.00 0.00 H new ATOM 506 N HIS A 35 -3.167 -2.484 -2.156 1.00 0.00 N ATOM 507 CA HIS A 35 -4.265 -3.327 -2.618 1.00 0.00 C ATOM 508 C HIS A 35 -3.850 -4.788 -2.600 1.00 0.00 C ATOM 509 O HIS A 35 -2.879 -5.176 -3.250 1.00 0.00 O ATOM 510 CB HIS A 35 -4.693 -2.925 -4.031 1.00 0.00 C ATOM 511 CG HIS A 35 -5.968 -2.141 -4.093 1.00 0.00 C ATOM 512 ND1 HIS A 35 -6.174 -1.190 -5.066 1.00 0.00 N ATOM 513 CD2 HIS A 35 -7.060 -2.201 -3.294 1.00 0.00 C ATOM 514 CE1 HIS A 35 -7.379 -0.696 -4.837 1.00 0.00 C ATOM 515 NE2 HIS A 35 -7.952 -1.276 -3.773 1.00 0.00 N ATOM 0 H HIS A 35 -2.839 -1.803 -2.841 1.00 0.00 H new ATOM 0 HA HIS A 35 -5.110 -3.189 -1.944 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -3.896 -2.336 -4.485 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -4.806 -3.826 -4.633 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -7.201 -2.852 -2.444 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -7.843 0.077 -5.432 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -8.875 -1.069 -3.392 1.00 0.00 H new ATOM 523 N SER A 36 -4.578 -5.589 -1.838 1.00 0.00 N ATOM 524 CA SER A 36 -4.276 -7.007 -1.719 1.00 0.00 C ATOM 525 C SER A 36 -4.297 -7.718 -3.072 1.00 0.00 C ATOM 526 O SER A 36 -3.369 -8.445 -3.419 1.00 0.00 O ATOM 527 CB SER A 36 -5.263 -7.672 -0.764 1.00 0.00 C ATOM 528 OG SER A 36 -6.546 -7.783 -1.354 1.00 0.00 O ATOM 0 H SER A 36 -5.383 -5.281 -1.292 1.00 0.00 H new ATOM 0 HA SER A 36 -3.265 -7.093 -1.322 1.00 0.00 H new ATOM 0 HB2 SER A 36 -4.898 -8.662 -0.490 1.00 0.00 H new ATOM 0 HB3 SER A 36 -5.331 -7.092 0.156 1.00 0.00 H new ATOM 0 HG SER A 36 -7.160 -8.214 -0.723 1.00 0.00 H new ATOM 534 N LYS A 37 -5.362 -7.520 -3.832 1.00 0.00 N ATOM 535 CA LYS A 37 -5.489 -8.171 -5.128 1.00 0.00 C ATOM 536 C LYS A 37 -4.513 -7.596 -6.146 1.00 0.00 C ATOM 537 O LYS A 37 -3.953 -8.326 -6.963 1.00 0.00 O ATOM 538 CB LYS A 37 -6.915 -8.038 -5.646 1.00 0.00 C ATOM 539 CG LYS A 37 -7.861 -9.093 -5.097 1.00 0.00 C ATOM 540 CD LYS A 37 -8.646 -8.578 -3.899 1.00 0.00 C ATOM 541 CE LYS A 37 -9.848 -7.755 -4.333 1.00 0.00 C ATOM 542 NZ LYS A 37 -9.570 -6.290 -4.298 1.00 0.00 N ATOM 0 H LYS A 37 -6.146 -6.919 -3.578 1.00 0.00 H new ATOM 0 HA LYS A 37 -5.248 -9.225 -4.991 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -7.296 -7.050 -5.388 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -6.905 -8.101 -6.734 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -8.553 -9.403 -5.880 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -7.292 -9.976 -4.807 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -8.980 -9.420 -3.292 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -7.995 -7.970 -3.270 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -10.138 -8.044 -5.343 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -10.693 -7.978 -3.682 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -10.459 -5.772 -4.146 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -8.910 -6.080 -3.522 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -9.148 -5.995 -5.202 1.00 0.00 H new ATOM 556 N CYS A 38 -4.318 -6.284 -6.096 1.00 0.00 N ATOM 557 CA CYS A 38 -3.416 -5.609 -7.021 1.00 0.00 C ATOM 558 C CYS A 38 -1.970 -6.009 -6.767 1.00 0.00 C ATOM 559 O CYS A 38 -1.213 -6.253 -7.708 1.00 0.00 O ATOM 560 CB CYS A 38 -3.585 -4.095 -6.917 1.00 0.00 C ATOM 561 SG CYS A 38 -5.288 -3.553 -7.175 1.00 0.00 S ATOM 0 H CYS A 38 -4.773 -5.666 -5.424 1.00 0.00 H new ATOM 0 HA CYS A 38 -3.673 -5.918 -8.034 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -3.250 -3.765 -5.934 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -2.941 -3.612 -7.652 1.00 0.00 H new ATOM 0 HG CYS A 38 -5.516 -2.488 -6.466 1.00 0.00 H new ATOM 566 N GLU A 39 -1.587 -6.090 -5.496 1.00 0.00 N ATOM 567 CA GLU A 39 -0.225 -6.476 -5.136 1.00 0.00 C ATOM 568 C GLU A 39 -0.022 -7.986 -5.295 1.00 0.00 C ATOM 569 O GLU A 39 0.918 -8.560 -4.750 1.00 0.00 O ATOM 570 CB GLU A 39 0.087 -6.043 -3.701 1.00 0.00 C ATOM 571 CG GLU A 39 1.551 -6.221 -3.313 1.00 0.00 C ATOM 572 CD GLU A 39 2.407 -5.022 -3.668 1.00 0.00 C ATOM 573 OE1 GLU A 39 2.517 -4.098 -2.833 1.00 0.00 O ATOM 574 OE2 GLU A 39 2.974 -5.008 -4.780 1.00 0.00 O ATOM 0 H GLU A 39 -2.196 -5.895 -4.702 1.00 0.00 H new ATOM 0 HA GLU A 39 0.463 -5.970 -5.813 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -0.187 -4.995 -3.579 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -0.534 -6.617 -3.014 1.00 0.00 H new ATOM 0 HG2 GLU A 39 1.617 -6.403 -2.240 1.00 0.00 H new ATOM 0 HG3 GLU A 39 1.949 -7.105 -3.812 1.00 0.00 H new ATOM 581 N ASN A 40 -0.908 -8.626 -6.053 1.00 0.00 N ATOM 582 CA ASN A 40 -0.820 -10.059 -6.289 1.00 0.00 C ATOM 583 C ASN A 40 -0.830 -10.838 -4.977 1.00 0.00 C ATOM 584 O ASN A 40 -0.211 -11.895 -4.869 1.00 0.00 O ATOM 585 CB ASN A 40 0.443 -10.387 -7.090 1.00 0.00 C ATOM 586 CG ASN A 40 0.369 -11.747 -7.753 1.00 0.00 C ATOM 587 OD1 ASN A 40 0.700 -12.765 -7.145 1.00 0.00 O ATOM 588 ND2 ASN A 40 -0.067 -11.769 -9.007 1.00 0.00 N ATOM 0 H ASN A 40 -1.696 -8.171 -6.514 1.00 0.00 H new ATOM 0 HA ASN A 40 -1.695 -10.359 -6.865 1.00 0.00 H new ATOM 0 HB2 ASN A 40 0.596 -9.622 -7.852 1.00 0.00 H new ATOM 0 HB3 ASN A 40 1.308 -10.355 -6.428 1.00 0.00 H new ATOM 0 HD21 ASN A 40 -0.139 -12.655 -9.507 1.00 0.00 H new ATOM 0 HD22 ASN A 40 -0.330 -10.899 -9.471 1.00 0.00 H new ATOM 595 N LEU A 41 -1.534 -10.310 -3.982 1.00 0.00 N ATOM 596 CA LEU A 41 -1.617 -10.965 -2.680 1.00 0.00 C ATOM 597 C LEU A 41 -2.701 -12.043 -2.658 1.00 0.00 C ATOM 598 O LEU A 41 -3.890 -11.731 -2.596 1.00 0.00 O ATOM 599 CB LEU A 41 -1.914 -9.943 -1.587 1.00 0.00 C ATOM 600 CG LEU A 41 -0.704 -9.196 -1.045 1.00 0.00 C ATOM 601 CD1 LEU A 41 -1.136 -7.867 -0.459 1.00 0.00 C ATOM 602 CD2 LEU A 41 -0.002 -10.040 -0.001 1.00 0.00 C ATOM 0 H LEU A 41 -2.053 -9.435 -4.050 1.00 0.00 H new ATOM 0 HA LEU A 41 -0.652 -11.436 -2.496 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -2.624 -9.214 -1.978 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -2.405 -10.454 -0.759 1.00 0.00 H new ATOM 0 HG LEU A 41 -0.006 -9.003 -1.859 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -0.264 -7.339 -0.073 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -1.612 -7.265 -1.233 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -1.844 -8.040 0.352 1.00 0.00 H new ATOM 0 HD21 LEU A 41 0.863 -9.499 0.383 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -0.690 -10.252 0.818 1.00 0.00 H new ATOM 0 HD23 LEU A 41 0.326 -10.977 -0.451 1.00 0.00 H new ATOM 614 N SER A 42 -2.287 -13.309 -2.684 1.00 0.00 N ATOM 615 CA SER A 42 -3.239 -14.418 -2.639 1.00 0.00 C ATOM 616 C SER A 42 -3.975 -14.415 -1.300 1.00 0.00 C ATOM 617 O SER A 42 -3.429 -13.995 -0.285 1.00 0.00 O ATOM 618 CB SER A 42 -2.521 -15.757 -2.853 1.00 0.00 C ATOM 619 OG SER A 42 -3.233 -16.585 -3.755 1.00 0.00 O ATOM 0 H SER A 42 -1.308 -13.591 -2.736 1.00 0.00 H new ATOM 0 HA SER A 42 -3.964 -14.290 -3.443 1.00 0.00 H new ATOM 0 HB2 SER A 42 -1.517 -15.576 -3.237 1.00 0.00 H new ATOM 0 HB3 SER A 42 -2.409 -16.269 -1.897 1.00 0.00 H new ATOM 0 HG SER A 42 -2.751 -17.430 -3.873 1.00 0.00 H new ATOM 625 N ASP A 43 -5.220 -14.867 -1.297 1.00 0.00 N ATOM 626 CA ASP A 43 -6.011 -14.894 -0.070 1.00 0.00 C ATOM 627 C ASP A 43 -5.369 -15.775 0.994 1.00 0.00 C ATOM 628 O ASP A 43 -5.311 -15.411 2.167 1.00 0.00 O ATOM 629 CB ASP A 43 -7.441 -15.354 -0.365 1.00 0.00 C ATOM 630 CG ASP A 43 -8.467 -14.289 -0.029 1.00 0.00 C ATOM 631 OD1 ASP A 43 -8.620 -13.970 1.169 1.00 0.00 O ATOM 632 OD2 ASP A 43 -9.115 -13.771 -0.963 1.00 0.00 O ATOM 0 H ASP A 43 -5.704 -15.218 -2.123 1.00 0.00 H new ATOM 0 HA ASP A 43 -6.045 -13.879 0.325 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -7.526 -15.618 -1.419 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -7.656 -16.256 0.207 1.00 0.00 H new ATOM 637 N GLU A 44 -4.885 -16.923 0.570 1.00 0.00 N ATOM 638 CA GLU A 44 -4.232 -17.873 1.460 1.00 0.00 C ATOM 639 C GLU A 44 -2.972 -17.265 2.029 1.00 0.00 C ATOM 640 O GLU A 44 -2.739 -17.269 3.238 1.00 0.00 O ATOM 641 CB GLU A 44 -3.903 -19.162 0.697 1.00 0.00 C ATOM 642 CG GLU A 44 -2.421 -19.513 0.660 1.00 0.00 C ATOM 643 CD GLU A 44 -2.170 -20.999 0.797 1.00 0.00 C ATOM 644 OE1 GLU A 44 -2.829 -21.632 1.647 1.00 0.00 O ATOM 645 OE2 GLU A 44 -1.314 -21.527 0.060 1.00 0.00 O ATOM 0 H GLU A 44 -4.931 -17.229 -0.402 1.00 0.00 H new ATOM 0 HA GLU A 44 -4.906 -18.114 2.282 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -4.448 -19.988 1.153 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -4.267 -19.067 -0.326 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -1.992 -19.161 -0.278 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -1.907 -18.986 1.464 1.00 0.00 H new ATOM 652 N MET A 45 -2.175 -16.736 1.131 1.00 0.00 N ATOM 653 CA MET A 45 -0.934 -16.099 1.511 1.00 0.00 C ATOM 654 C MET A 45 -1.260 -14.872 2.352 1.00 0.00 C ATOM 655 O MET A 45 -0.567 -14.573 3.320 1.00 0.00 O ATOM 656 CB MET A 45 -0.104 -15.744 0.273 1.00 0.00 C ATOM 657 CG MET A 45 -0.702 -14.654 -0.587 1.00 0.00 C ATOM 658 SD MET A 45 0.356 -13.206 -0.696 1.00 0.00 S ATOM 659 CE MET A 45 0.592 -12.843 1.042 1.00 0.00 C ATOM 0 H MET A 45 -2.364 -16.734 0.129 1.00 0.00 H new ATOM 0 HA MET A 45 -0.327 -16.782 2.105 1.00 0.00 H new ATOM 0 HB2 MET A 45 0.890 -15.433 0.594 1.00 0.00 H new ATOM 0 HB3 MET A 45 0.023 -16.640 -0.334 1.00 0.00 H new ATOM 0 HG2 MET A 45 -0.883 -15.044 -1.589 1.00 0.00 H new ATOM 0 HG3 MET A 45 -1.670 -14.363 -0.178 1.00 0.00 H new ATOM 0 HE1 MET A 45 1.245 -11.976 1.147 1.00 0.00 H new ATOM 0 HE2 MET A 45 -0.372 -12.629 1.503 1.00 0.00 H new ATOM 0 HE3 MET A 45 1.047 -13.702 1.535 1.00 0.00 H new ATOM 669 N TYR A 46 -2.360 -14.200 1.995 1.00 0.00 N ATOM 670 CA TYR A 46 -2.827 -13.030 2.731 1.00 0.00 C ATOM 671 C TYR A 46 -3.346 -13.456 4.098 1.00 0.00 C ATOM 672 O TYR A 46 -3.254 -12.715 5.077 1.00 0.00 O ATOM 673 CB TYR A 46 -3.929 -12.305 1.950 1.00 0.00 C ATOM 674 CG TYR A 46 -4.209 -10.908 2.438 1.00 0.00 C ATOM 675 CD1 TYR A 46 -5.152 -10.673 3.429 1.00 0.00 C ATOM 676 CD2 TYR A 46 -3.536 -9.823 1.900 1.00 0.00 C ATOM 677 CE1 TYR A 46 -5.414 -9.392 3.869 1.00 0.00 C ATOM 678 CE2 TYR A 46 -3.792 -8.540 2.334 1.00 0.00 C ATOM 679 CZ TYR A 46 -4.731 -8.329 3.318 1.00 0.00 C ATOM 680 OH TYR A 46 -4.989 -7.053 3.757 1.00 0.00 O ATOM 0 H TYR A 46 -2.943 -14.451 1.196 1.00 0.00 H new ATOM 0 HA TYR A 46 -1.992 -12.342 2.862 1.00 0.00 H new ATOM 0 HB2 TYR A 46 -3.646 -12.261 0.898 1.00 0.00 H new ATOM 0 HB3 TYR A 46 -4.847 -12.890 2.009 1.00 0.00 H new ATOM 0 HD1 TYR A 46 -5.688 -11.505 3.862 1.00 0.00 H new ATOM 0 HD2 TYR A 46 -2.799 -9.985 1.128 1.00 0.00 H new ATOM 0 HE1 TYR A 46 -6.150 -9.223 4.641 1.00 0.00 H new ATOM 0 HE2 TYR A 46 -3.259 -7.705 1.904 1.00 0.00 H new ATOM 0 HH TYR A 46 -5.413 -6.539 3.038 1.00 0.00 H new ATOM 690 N GLU A 47 -3.896 -14.664 4.153 1.00 0.00 N ATOM 691 CA GLU A 47 -4.433 -15.207 5.395 1.00 0.00 C ATOM 692 C GLU A 47 -3.314 -15.573 6.356 1.00 0.00 C ATOM 693 O GLU A 47 -3.449 -15.432 7.573 1.00 0.00 O ATOM 694 CB GLU A 47 -5.284 -16.441 5.110 1.00 0.00 C ATOM 695 CG GLU A 47 -6.679 -16.117 4.615 1.00 0.00 C ATOM 696 CD GLU A 47 -7.754 -16.878 5.368 1.00 0.00 C ATOM 697 OE1 GLU A 47 -7.533 -17.197 6.554 1.00 0.00 O ATOM 698 OE2 GLU A 47 -8.815 -17.154 4.771 1.00 0.00 O ATOM 0 H GLU A 47 -3.982 -15.287 3.350 1.00 0.00 H new ATOM 0 HA GLU A 47 -5.054 -14.439 5.856 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -4.778 -17.057 4.366 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -5.360 -17.037 6.019 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -6.858 -15.047 4.716 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -6.748 -16.352 3.553 1.00 0.00 H new ATOM 705 N ILE A 48 -2.215 -16.068 5.804 1.00 0.00 N ATOM 706 CA ILE A 48 -1.080 -16.478 6.619 1.00 0.00 C ATOM 707 C ILE A 48 -0.568 -15.320 7.471 1.00 0.00 C ATOM 708 O ILE A 48 -0.263 -15.508 8.646 1.00 0.00 O ATOM 709 CB ILE A 48 0.057 -17.050 5.740 1.00 0.00 C ATOM 710 CG1 ILE A 48 -0.377 -18.390 5.137 1.00 0.00 C ATOM 711 CG2 ILE A 48 1.338 -17.219 6.543 1.00 0.00 C ATOM 712 CD1 ILE A 48 0.046 -18.577 3.698 1.00 0.00 C ATOM 0 H ILE A 48 -2.085 -16.195 4.800 1.00 0.00 H new ATOM 0 HA ILE A 48 -1.422 -17.267 7.289 1.00 0.00 H new ATOM 0 HB ILE A 48 0.259 -16.344 4.935 1.00 0.00 H new ATOM 0 HG12 ILE A 48 0.040 -19.199 5.736 1.00 0.00 H new ATOM 0 HG13 ILE A 48 -1.462 -18.472 5.201 1.00 0.00 H new ATOM 0 HG21 ILE A 48 2.120 -17.623 5.900 1.00 0.00 H new ATOM 0 HG22 ILE A 48 1.653 -16.251 6.934 1.00 0.00 H new ATOM 0 HG23 ILE A 48 1.160 -17.904 7.372 1.00 0.00 H new ATOM 0 HD11 ILE A 48 -0.297 -19.548 3.341 1.00 0.00 H new ATOM 0 HD12 ILE A 48 -0.392 -17.790 3.085 1.00 0.00 H new ATOM 0 HD13 ILE A 48 1.133 -18.528 3.629 1.00 0.00 H new ATOM 724 N LEU A 49 -0.510 -14.116 6.903 1.00 0.00 N ATOM 725 CA LEU A 49 -0.065 -12.962 7.679 1.00 0.00 C ATOM 726 C LEU A 49 -1.105 -12.621 8.729 1.00 0.00 C ATOM 727 O LEU A 49 -0.780 -12.290 9.871 1.00 0.00 O ATOM 728 CB LEU A 49 0.188 -11.723 6.807 1.00 0.00 C ATOM 729 CG LEU A 49 0.797 -11.955 5.420 1.00 0.00 C ATOM 730 CD1 LEU A 49 1.654 -13.215 5.378 1.00 0.00 C ATOM 731 CD2 LEU A 49 -0.300 -12.004 4.373 1.00 0.00 C ATOM 0 H LEU A 49 -0.759 -13.917 5.934 1.00 0.00 H new ATOM 0 HA LEU A 49 0.881 -13.238 8.145 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -0.761 -11.202 6.677 1.00 0.00 H new ATOM 0 HB3 LEU A 49 0.847 -11.052 7.357 1.00 0.00 H new ATOM 0 HG LEU A 49 1.458 -11.117 5.198 1.00 0.00 H new ATOM 0 HD11 LEU A 49 2.066 -13.342 4.377 1.00 0.00 H new ATOM 0 HD12 LEU A 49 2.468 -13.125 6.097 1.00 0.00 H new ATOM 0 HD13 LEU A 49 1.041 -14.080 5.630 1.00 0.00 H new ATOM 0 HD21 LEU A 49 0.142 -12.169 3.390 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -0.987 -12.818 4.604 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -0.844 -11.060 4.372 1.00 0.00 H new ATOM 743 N SER A 50 -2.356 -12.684 8.308 1.00 0.00 N ATOM 744 CA SER A 50 -3.494 -12.372 9.164 1.00 0.00 C ATOM 745 C SER A 50 -3.697 -13.420 10.255 1.00 0.00 C ATOM 746 O SER A 50 -4.392 -13.176 11.239 1.00 0.00 O ATOM 747 CB SER A 50 -4.765 -12.244 8.313 1.00 0.00 C ATOM 748 OG SER A 50 -5.374 -10.977 8.493 1.00 0.00 O ATOM 0 H SER A 50 -2.615 -12.954 7.359 1.00 0.00 H new ATOM 0 HA SER A 50 -3.285 -11.424 9.659 1.00 0.00 H new ATOM 0 HB2 SER A 50 -4.518 -12.386 7.261 1.00 0.00 H new ATOM 0 HB3 SER A 50 -5.469 -13.031 8.584 1.00 0.00 H new ATOM 0 HG SER A 50 -6.180 -10.920 7.939 1.00 0.00 H new ATOM 754 N ASN A 51 -3.074 -14.586 10.085 1.00 0.00 N ATOM 755 CA ASN A 51 -3.181 -15.659 11.068 1.00 0.00 C ATOM 756 C ASN A 51 -1.984 -15.632 12.011 1.00 0.00 C ATOM 757 O ASN A 51 -2.056 -16.108 13.144 1.00 0.00 O ATOM 758 CB ASN A 51 -3.251 -17.016 10.372 1.00 0.00 C ATOM 759 CG ASN A 51 -4.603 -17.285 9.742 1.00 0.00 C ATOM 760 OD1 ASN A 51 -5.632 -16.820 10.229 1.00 0.00 O ATOM 761 ND2 ASN A 51 -4.604 -18.041 8.650 1.00 0.00 N ATOM 0 H ASN A 51 -2.492 -14.809 9.278 1.00 0.00 H new ATOM 0 HA ASN A 51 -4.095 -15.506 11.642 1.00 0.00 H new ATOM 0 HB2 ASN A 51 -2.481 -17.064 9.602 1.00 0.00 H new ATOM 0 HB3 ASN A 51 -3.029 -17.801 11.095 1.00 0.00 H new ATOM 0 HD21 ASN A 51 -5.483 -18.257 8.180 1.00 0.00 H new ATOM 0 HD22 ASN A 51 -3.726 -18.405 8.281 1.00 0.00 H new ATOM 768 N LEU A 52 -0.888 -15.055 11.532 1.00 0.00 N ATOM 769 CA LEU A 52 0.327 -14.935 12.305 1.00 0.00 C ATOM 770 C LEU A 52 0.122 -13.999 13.475 1.00 0.00 C ATOM 771 O LEU A 52 -0.830 -13.220 13.517 1.00 0.00 O ATOM 772 CB LEU A 52 1.470 -14.430 11.423 1.00 0.00 C ATOM 773 CG LEU A 52 2.228 -15.522 10.664 1.00 0.00 C ATOM 774 CD1 LEU A 52 2.517 -15.086 9.236 1.00 0.00 C ATOM 775 CD2 LEU A 52 3.522 -15.867 11.380 1.00 0.00 C ATOM 0 H LEU A 52 -0.824 -14.659 10.594 1.00 0.00 H new ATOM 0 HA LEU A 52 0.588 -15.921 12.690 1.00 0.00 H new ATOM 0 HB2 LEU A 52 1.066 -13.720 10.702 1.00 0.00 H new ATOM 0 HB3 LEU A 52 2.177 -13.884 12.047 1.00 0.00 H new ATOM 0 HG LEU A 52 1.599 -16.411 10.631 1.00 0.00 H new ATOM 0 HD11 LEU A 52 3.056 -15.878 8.716 1.00 0.00 H new ATOM 0 HD12 LEU A 52 1.578 -14.887 8.719 1.00 0.00 H new ATOM 0 HD13 LEU A 52 3.124 -14.181 9.248 1.00 0.00 H new ATOM 0 HD21 LEU A 52 4.048 -16.645 10.826 1.00 0.00 H new ATOM 0 HD22 LEU A 52 4.151 -14.979 11.444 1.00 0.00 H new ATOM 0 HD23 LEU A 52 3.298 -16.225 12.385 1.00 0.00 H new ATOM 787 N PRO A 53 1.024 -14.081 14.444 1.00 0.00 N ATOM 788 CA PRO A 53 0.983 -13.263 15.647 1.00 0.00 C ATOM 789 C PRO A 53 1.603 -11.880 15.435 1.00 0.00 C ATOM 790 O PRO A 53 1.902 -11.178 16.398 1.00 0.00 O ATOM 791 CB PRO A 53 1.815 -14.097 16.610 1.00 0.00 C ATOM 792 CG PRO A 53 2.862 -14.701 15.743 1.00 0.00 C ATOM 793 CD PRO A 53 2.179 -14.994 14.434 1.00 0.00 C ATOM 0 HA PRO A 53 -0.029 -13.050 15.990 1.00 0.00 H new ATOM 0 HB2 PRO A 53 2.253 -13.482 17.396 1.00 0.00 H new ATOM 0 HB3 PRO A 53 1.212 -14.861 17.101 1.00 0.00 H new ATOM 0 HG2 PRO A 53 3.699 -14.017 15.604 1.00 0.00 H new ATOM 0 HG3 PRO A 53 3.264 -15.611 16.189 1.00 0.00 H new ATOM 0 HD2 PRO A 53 2.836 -14.803 13.586 1.00 0.00 H new ATOM 0 HD3 PRO A 53 1.867 -16.036 14.367 1.00 0.00 H new ATOM 801 N GLU A 54 1.790 -11.507 14.165 1.00 0.00 N ATOM 802 CA GLU A 54 2.367 -10.214 13.783 1.00 0.00 C ATOM 803 C GLU A 54 3.891 -10.259 13.763 1.00 0.00 C ATOM 804 O GLU A 54 4.547 -9.222 13.662 1.00 0.00 O ATOM 805 CB GLU A 54 1.874 -9.070 14.680 1.00 0.00 C ATOM 806 CG GLU A 54 0.617 -8.392 14.158 1.00 0.00 C ATOM 807 CD GLU A 54 -0.027 -7.487 15.190 1.00 0.00 C ATOM 808 OE1 GLU A 54 0.121 -7.767 16.399 1.00 0.00 O ATOM 809 OE2 GLU A 54 -0.676 -6.497 14.791 1.00 0.00 O ATOM 0 H GLU A 54 1.544 -12.096 13.369 1.00 0.00 H new ATOM 0 HA GLU A 54 2.020 -10.012 12.770 1.00 0.00 H new ATOM 0 HB2 GLU A 54 1.679 -9.460 15.679 1.00 0.00 H new ATOM 0 HB3 GLU A 54 2.665 -8.327 14.776 1.00 0.00 H new ATOM 0 HG2 GLU A 54 0.865 -7.808 13.272 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -0.100 -9.152 13.849 1.00 0.00 H new ATOM 816 N SER A 55 4.454 -11.459 13.843 1.00 0.00 N ATOM 817 CA SER A 55 5.902 -11.612 13.816 1.00 0.00 C ATOM 818 C SER A 55 6.458 -11.141 12.477 1.00 0.00 C ATOM 819 O SER A 55 7.573 -10.622 12.403 1.00 0.00 O ATOM 820 CB SER A 55 6.288 -13.072 14.066 1.00 0.00 C ATOM 821 OG SER A 55 6.442 -13.329 15.451 1.00 0.00 O ATOM 0 H SER A 55 3.934 -12.333 13.926 1.00 0.00 H new ATOM 0 HA SER A 55 6.331 -10.998 14.608 1.00 0.00 H new ATOM 0 HB2 SER A 55 5.522 -13.729 13.654 1.00 0.00 H new ATOM 0 HB3 SER A 55 7.218 -13.300 13.545 1.00 0.00 H new ATOM 0 HG SER A 55 6.687 -14.269 15.584 1.00 0.00 H new ATOM 827 N VAL A 56 5.672 -11.313 11.418 1.00 0.00 N ATOM 828 CA VAL A 56 6.063 -10.901 10.098 1.00 0.00 C ATOM 829 C VAL A 56 5.796 -9.422 9.907 1.00 0.00 C ATOM 830 O VAL A 56 5.278 -8.738 10.788 1.00 0.00 O ATOM 831 CB VAL A 56 5.303 -11.677 9.002 1.00 0.00 C ATOM 832 CG1 VAL A 56 6.131 -11.769 7.730 1.00 0.00 C ATOM 833 CG2 VAL A 56 4.913 -13.065 9.481 1.00 0.00 C ATOM 0 H VAL A 56 4.748 -11.743 11.464 1.00 0.00 H new ATOM 0 HA VAL A 56 7.128 -11.112 10.005 1.00 0.00 H new ATOM 0 HB VAL A 56 4.389 -11.125 8.781 1.00 0.00 H new ATOM 0 HG11 VAL A 56 5.574 -12.320 6.972 1.00 0.00 H new ATOM 0 HG12 VAL A 56 6.347 -10.766 7.363 1.00 0.00 H new ATOM 0 HG13 VAL A 56 7.066 -12.287 7.941 1.00 0.00 H new ATOM 0 HG21 VAL A 56 4.379 -13.587 8.687 1.00 0.00 H new ATOM 0 HG22 VAL A 56 5.811 -13.625 9.744 1.00 0.00 H new ATOM 0 HG23 VAL A 56 4.269 -12.980 10.356 1.00 0.00 H new ATOM 843 N ALA A 57 6.130 -8.962 8.733 1.00 0.00 N ATOM 844 CA ALA A 57 5.931 -7.578 8.352 1.00 0.00 C ATOM 845 C ALA A 57 5.607 -7.482 6.869 1.00 0.00 C ATOM 846 O ALA A 57 6.315 -8.051 6.038 1.00 0.00 O ATOM 847 CB ALA A 57 7.169 -6.753 8.680 1.00 0.00 C ATOM 0 H ALA A 57 6.552 -9.536 8.003 1.00 0.00 H new ATOM 0 HA ALA A 57 5.090 -7.178 8.919 1.00 0.00 H new ATOM 0 HB1 ALA A 57 7.003 -5.716 8.388 1.00 0.00 H new ATOM 0 HB2 ALA A 57 7.365 -6.801 9.751 1.00 0.00 H new ATOM 0 HB3 ALA A 57 8.026 -7.151 8.136 1.00 0.00 H new ATOM 853 N TYR A 58 4.554 -6.759 6.524 1.00 0.00 N ATOM 854 CA TYR A 58 4.201 -6.607 5.129 1.00 0.00 C ATOM 855 C TYR A 58 4.782 -5.318 4.602 1.00 0.00 C ATOM 856 O TYR A 58 4.474 -4.240 5.096 1.00 0.00 O ATOM 857 CB TYR A 58 2.690 -6.640 4.921 1.00 0.00 C ATOM 858 CG TYR A 58 2.293 -6.467 3.481 1.00 0.00 C ATOM 859 CD1 TYR A 58 2.263 -5.207 2.904 1.00 0.00 C ATOM 860 CD2 TYR A 58 1.940 -7.559 2.701 1.00 0.00 C ATOM 861 CE1 TYR A 58 1.891 -5.035 1.591 1.00 0.00 C ATOM 862 CE2 TYR A 58 1.563 -7.393 1.387 1.00 0.00 C ATOM 863 CZ TYR A 58 1.540 -6.127 0.837 1.00 0.00 C ATOM 864 OH TYR A 58 1.151 -5.952 -0.467 1.00 0.00 O ATOM 0 H TYR A 58 3.940 -6.277 7.181 1.00 0.00 H new ATOM 0 HA TYR A 58 4.619 -7.448 4.576 1.00 0.00 H new ATOM 0 HB2 TYR A 58 2.298 -7.588 5.289 1.00 0.00 H new ATOM 0 HB3 TYR A 58 2.229 -5.852 5.517 1.00 0.00 H new ATOM 0 HD1 TYR A 58 2.536 -4.346 3.495 1.00 0.00 H new ATOM 0 HD2 TYR A 58 1.961 -8.550 3.129 1.00 0.00 H new ATOM 0 HE1 TYR A 58 1.875 -4.047 1.156 1.00 0.00 H new ATOM 0 HE2 TYR A 58 1.287 -8.249 0.790 1.00 0.00 H new ATOM 0 HH TYR A 58 1.565 -5.140 -0.826 1.00 0.00 H new ATOM 874 N THR A 59 5.641 -5.441 3.610 1.00 0.00 N ATOM 875 CA THR A 59 6.284 -4.284 3.021 1.00 0.00 C ATOM 876 C THR A 59 5.714 -4.005 1.639 1.00 0.00 C ATOM 877 O THR A 59 5.572 -4.912 0.821 1.00 0.00 O ATOM 878 CB THR A 59 7.801 -4.465 2.957 1.00 0.00 C ATOM 879 OG1 THR A 59 8.270 -5.173 4.090 1.00 0.00 O ATOM 880 CG2 THR A 59 8.557 -3.152 2.889 1.00 0.00 C ATOM 0 H THR A 59 5.910 -6.333 3.194 1.00 0.00 H new ATOM 0 HA THR A 59 6.081 -3.424 3.659 1.00 0.00 H new ATOM 0 HB THR A 59 7.988 -5.022 2.039 1.00 0.00 H new ATOM 0 HG1 THR A 59 9.242 -5.280 4.029 1.00 0.00 H new ATOM 0 HG21 THR A 59 9.628 -3.351 2.846 1.00 0.00 H new ATOM 0 HG22 THR A 59 8.253 -2.603 1.998 1.00 0.00 H new ATOM 0 HG23 THR A 59 8.334 -2.557 3.775 1.00 0.00 H new ATOM 888 N CYS A 60 5.366 -2.750 1.394 1.00 0.00 N ATOM 889 CA CYS A 60 4.786 -2.353 0.127 1.00 0.00 C ATOM 890 C CYS A 60 5.865 -2.301 -0.942 1.00 0.00 C ATOM 891 O CYS A 60 7.053 -2.172 -0.644 1.00 0.00 O ATOM 892 CB CYS A 60 4.077 -1.002 0.272 1.00 0.00 C ATOM 893 SG CYS A 60 5.185 0.418 0.417 1.00 0.00 S ATOM 0 H CYS A 60 5.478 -1.988 2.063 1.00 0.00 H new ATOM 0 HA CYS A 60 4.043 -3.090 -0.178 1.00 0.00 H new ATOM 0 HB2 CYS A 60 3.428 -0.853 -0.591 1.00 0.00 H new ATOM 0 HB3 CYS A 60 3.435 -1.036 1.152 1.00 0.00 H new ATOM 0 HG CYS A 60 4.790 1.178 1.395 1.00 0.00 H new ATOM 898 N VAL A 61 5.441 -2.459 -2.180 1.00 0.00 N ATOM 899 CA VAL A 61 6.347 -2.497 -3.315 1.00 0.00 C ATOM 900 C VAL A 61 7.303 -1.305 -3.373 1.00 0.00 C ATOM 901 O VAL A 61 8.483 -1.476 -3.682 1.00 0.00 O ATOM 902 CB VAL A 61 5.548 -2.568 -4.622 1.00 0.00 C ATOM 903 CG1 VAL A 61 4.542 -1.433 -4.687 1.00 0.00 C ATOM 904 CG2 VAL A 61 6.479 -2.537 -5.817 1.00 0.00 C ATOM 0 H VAL A 61 4.458 -2.565 -2.430 1.00 0.00 H new ATOM 0 HA VAL A 61 6.958 -3.390 -3.187 1.00 0.00 H new ATOM 0 HB VAL A 61 5.001 -3.510 -4.646 1.00 0.00 H new ATOM 0 HG11 VAL A 61 3.982 -1.496 -5.620 1.00 0.00 H new ATOM 0 HG12 VAL A 61 3.854 -1.508 -3.845 1.00 0.00 H new ATOM 0 HG13 VAL A 61 5.067 -0.479 -4.643 1.00 0.00 H new ATOM 0 HG21 VAL A 61 5.894 -2.588 -6.735 1.00 0.00 H new ATOM 0 HG22 VAL A 61 7.056 -1.612 -5.805 1.00 0.00 H new ATOM 0 HG23 VAL A 61 7.158 -3.388 -5.771 1.00 0.00 H new ATOM 914 N ASN A 62 6.808 -0.112 -3.099 1.00 0.00 N ATOM 915 CA ASN A 62 7.652 1.075 -3.147 1.00 0.00 C ATOM 916 C ASN A 62 8.734 1.035 -2.079 1.00 0.00 C ATOM 917 O ASN A 62 9.879 1.416 -2.323 1.00 0.00 O ATOM 918 CB ASN A 62 6.807 2.340 -3.000 1.00 0.00 C ATOM 919 CG ASN A 62 7.365 3.500 -3.799 1.00 0.00 C ATOM 920 OD1 ASN A 62 7.853 4.479 -3.235 1.00 0.00 O ATOM 921 ND2 ASN A 62 7.296 3.394 -5.120 1.00 0.00 N ATOM 0 H ASN A 62 5.836 0.064 -2.843 1.00 0.00 H new ATOM 0 HA ASN A 62 8.144 1.090 -4.120 1.00 0.00 H new ATOM 0 HB2 ASN A 62 5.788 2.134 -3.327 1.00 0.00 H new ATOM 0 HB3 ASN A 62 6.754 2.619 -1.948 1.00 0.00 H new ATOM 0 HD21 ASN A 62 7.656 4.143 -5.711 1.00 0.00 H new ATOM 0 HD22 ASN A 62 6.883 2.563 -5.544 1.00 0.00 H new ATOM 928 N CYS A 63 8.369 0.558 -0.905 1.00 0.00 N ATOM 929 CA CYS A 63 9.306 0.448 0.199 1.00 0.00 C ATOM 930 C CYS A 63 10.339 -0.622 -0.107 1.00 0.00 C ATOM 931 O CYS A 63 11.528 -0.460 0.164 1.00 0.00 O ATOM 932 CB CYS A 63 8.554 0.118 1.483 1.00 0.00 C ATOM 933 SG CYS A 63 7.855 1.571 2.290 1.00 0.00 S ATOM 0 H CYS A 63 7.425 0.238 -0.689 1.00 0.00 H new ATOM 0 HA CYS A 63 9.822 1.399 0.333 1.00 0.00 H new ATOM 0 HB2 CYS A 63 7.752 -0.585 1.256 1.00 0.00 H new ATOM 0 HB3 CYS A 63 9.231 -0.383 2.175 1.00 0.00 H new ATOM 0 HG CYS A 63 6.578 1.626 2.054 1.00 0.00 H new