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 35 HIS : no HD1:sc= -0.324 K(o=-1.9,f=-2.9) USER MOD Set 1.2: A 38 CYS SG : rot -179:sc= -1.54 USER MOD Set 2.1: A 27 CYS SG : rot 157:sc= 1.26 USER MOD Set 2.2: A 30 CYS SG : rot -33:sc= -1.52! USER MOD Set 2.3: A 60 CYS SG : rot -128:sc= 1.8 USER MOD Set 2.4: A 63 CYS SG : rot 106:sc= -2.47! USER MOD Single : A 24 MET CE :methyl -121:sc= -1.05 (180deg=-3.98!) USER MOD Single : A 25 MET CE :methyl -150:sc= -3.9! (180deg=-7.54!) USER MOD Single : A 26 GLN : amide:sc= -0.0589 K(o=-0.059,f=-1.8!) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 SER OG : rot 180:sc= -0.0715 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 42 SER OG : rot 180:sc= -0.0529 USER MOD Single : A 45 MET CE :methyl 172:sc= -7.98! (180deg=-8.14!) USER MOD Single : A 46 TYR OH : rot -120:sc= 0.137 USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 51 ASN : amide:sc= 0.176 X(o=0.18,f=0) USER MOD Single : A 55 SER OG : rot 157:sc= -3.42! USER MOD Single : A 58 TYR OH : rot -79:sc= -2.99! USER MOD Single : A 59 THR OG1 : rot 180:sc= 0 USER MOD Single : A 62 ASN : amide:sc= -0.305 X(o=-0.31,f=-0.025) USER MOD ----------------------------------------------------------------- ATOM 330 N MET A 24 -6.936 -3.687 1.229 1.00 0.00 N ATOM 331 CA MET A 24 -5.522 -3.332 1.140 1.00 0.00 C ATOM 332 C MET A 24 -4.751 -3.861 2.348 1.00 0.00 C ATOM 333 O MET A 24 -5.347 -4.249 3.352 1.00 0.00 O ATOM 334 CB MET A 24 -5.364 -1.815 1.035 1.00 0.00 C ATOM 335 CG MET A 24 -6.114 -1.216 -0.141 1.00 0.00 C ATOM 336 SD MET A 24 -6.344 0.562 0.015 1.00 0.00 S ATOM 337 CE MET A 24 -4.698 1.138 -0.384 1.00 0.00 C ATOM 0 HA MET A 24 -5.110 -3.794 0.243 1.00 0.00 H new ATOM 0 HB2 MET A 24 -5.719 -1.354 1.957 1.00 0.00 H new ATOM 0 HB3 MET A 24 -4.305 -1.572 0.945 1.00 0.00 H new ATOM 0 HG2 MET A 24 -5.569 -1.428 -1.061 1.00 0.00 H new ATOM 0 HG3 MET A 24 -7.088 -1.698 -0.229 1.00 0.00 H new ATOM 0 HE1 MET A 24 -4.299 1.709 0.454 1.00 0.00 H new ATOM 0 HE2 MET A 24 -4.051 0.283 -0.581 1.00 0.00 H new ATOM 0 HE3 MET A 24 -4.739 1.773 -1.269 1.00 0.00 H new ATOM 347 N MET A 25 -3.425 -3.869 2.249 1.00 0.00 N ATOM 348 CA MET A 25 -2.580 -4.345 3.339 1.00 0.00 C ATOM 349 C MET A 25 -1.793 -3.211 3.964 1.00 0.00 C ATOM 350 O MET A 25 -1.481 -2.226 3.309 1.00 0.00 O ATOM 351 CB MET A 25 -1.608 -5.405 2.850 1.00 0.00 C ATOM 352 CG MET A 25 -0.765 -6.009 3.959 1.00 0.00 C ATOM 353 SD MET A 25 -1.708 -7.052 5.076 1.00 0.00 S ATOM 354 CE MET A 25 -1.402 -8.644 4.325 1.00 0.00 C ATOM 0 H MET A 25 -2.913 -3.552 1.426 1.00 0.00 H new ATOM 0 HA MET A 25 -3.243 -4.776 4.089 1.00 0.00 H new ATOM 0 HB2 MET A 25 -2.167 -6.199 2.355 1.00 0.00 H new ATOM 0 HB3 MET A 25 -0.949 -4.965 2.101 1.00 0.00 H new ATOM 0 HG2 MET A 25 0.040 -6.596 3.516 1.00 0.00 H new ATOM 0 HG3 MET A 25 -0.297 -5.206 4.529 1.00 0.00 H new ATOM 0 HE1 MET A 25 -2.255 -9.299 4.501 1.00 0.00 H new ATOM 0 HE2 MET A 25 -1.256 -8.518 3.252 1.00 0.00 H new ATOM 0 HE3 MET A 25 -0.508 -9.087 4.763 1.00 0.00 H new ATOM 364 N GLN A 26 -1.467 -3.373 5.236 1.00 0.00 N ATOM 365 CA GLN A 26 -0.702 -2.368 5.968 1.00 0.00 C ATOM 366 C GLN A 26 0.794 -2.670 5.943 1.00 0.00 C ATOM 367 O GLN A 26 1.254 -3.621 6.577 1.00 0.00 O ATOM 368 CB GLN A 26 -1.190 -2.287 7.412 1.00 0.00 C ATOM 369 CG GLN A 26 -1.065 -0.901 8.018 1.00 0.00 C ATOM 370 CD GLN A 26 -1.884 -0.749 9.282 1.00 0.00 C ATOM 371 OE1 GLN A 26 -2.881 -1.446 9.476 1.00 0.00 O ATOM 372 NE2 GLN A 26 -1.469 0.164 10.148 1.00 0.00 N ATOM 0 H GLN A 26 -1.720 -4.193 5.788 1.00 0.00 H new ATOM 0 HA GLN A 26 -0.859 -1.409 5.475 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -2.233 -2.599 7.452 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -0.622 -2.992 8.019 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -0.017 -0.697 8.240 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -1.386 -0.158 7.288 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -0.637 0.718 9.945 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -1.981 0.312 11.017 1.00 0.00 H new ATOM 381 N CYS A 27 1.556 -1.854 5.219 1.00 0.00 N ATOM 382 CA CYS A 27 2.995 -2.038 5.133 1.00 0.00 C ATOM 383 C CYS A 27 3.640 -1.886 6.516 1.00 0.00 C ATOM 384 O CYS A 27 3.058 -1.285 7.412 1.00 0.00 O ATOM 385 CB CYS A 27 3.576 -1.031 4.138 1.00 0.00 C ATOM 386 SG CYS A 27 5.375 -1.070 4.011 1.00 0.00 S ATOM 0 H CYS A 27 1.198 -1.062 4.686 1.00 0.00 H new ATOM 0 HA CYS A 27 3.212 -3.046 4.779 1.00 0.00 H new ATOM 0 HB2 CYS A 27 3.149 -1.223 3.153 1.00 0.00 H new ATOM 0 HB3 CYS A 27 3.265 -0.028 4.430 1.00 0.00 H new ATOM 0 HG CYS A 27 5.740 -0.578 2.864 1.00 0.00 H new ATOM 391 N GLY A 28 4.837 -2.441 6.691 1.00 0.00 N ATOM 392 CA GLY A 28 5.514 -2.347 7.976 1.00 0.00 C ATOM 393 C GLY A 28 6.593 -1.282 7.988 1.00 0.00 C ATOM 394 O GLY A 28 7.016 -0.827 9.051 1.00 0.00 O ATOM 0 H GLY A 28 5.349 -2.951 5.971 1.00 0.00 H new ATOM 0 HA2 GLY A 28 4.782 -2.127 8.753 1.00 0.00 H new ATOM 0 HA3 GLY A 28 5.958 -3.312 8.220 1.00 0.00 H new ATOM 398 N LYS A 29 7.032 -0.882 6.801 1.00 0.00 N ATOM 399 CA LYS A 29 8.061 0.136 6.657 1.00 0.00 C ATOM 400 C LYS A 29 7.439 1.535 6.650 1.00 0.00 C ATOM 401 O LYS A 29 7.798 2.388 7.462 1.00 0.00 O ATOM 402 CB LYS A 29 8.851 -0.088 5.365 1.00 0.00 C ATOM 403 CG LYS A 29 10.346 -0.265 5.587 1.00 0.00 C ATOM 404 CD LYS A 29 10.937 -1.330 4.672 1.00 0.00 C ATOM 405 CE LYS A 29 12.152 -0.802 3.923 1.00 0.00 C ATOM 406 NZ LYS A 29 13.387 -0.853 4.756 1.00 0.00 N ATOM 0 H LYS A 29 6.686 -1.253 5.916 1.00 0.00 H new ATOM 0 HA LYS A 29 8.739 0.059 7.507 1.00 0.00 H new ATOM 0 HB2 LYS A 29 8.460 -0.971 4.859 1.00 0.00 H new ATOM 0 HB3 LYS A 29 8.689 0.759 4.699 1.00 0.00 H new ATOM 0 HG2 LYS A 29 10.853 0.684 5.413 1.00 0.00 H new ATOM 0 HG3 LYS A 29 10.528 -0.538 6.626 1.00 0.00 H new ATOM 0 HD2 LYS A 29 11.221 -2.202 5.261 1.00 0.00 H new ATOM 0 HD3 LYS A 29 10.182 -1.659 3.958 1.00 0.00 H new ATOM 0 HE2 LYS A 29 12.302 -1.388 3.016 1.00 0.00 H new ATOM 0 HE3 LYS A 29 11.967 0.226 3.611 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 14.191 -0.484 4.208 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 13.254 -0.273 5.609 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 13.579 -1.837 5.033 1.00 0.00 H new ATOM 420 N CYS A 30 6.502 1.763 5.737 1.00 0.00 N ATOM 421 CA CYS A 30 5.828 3.051 5.636 1.00 0.00 C ATOM 422 C CYS A 30 4.407 2.960 6.190 1.00 0.00 C ATOM 423 O CYS A 30 3.682 3.953 6.242 1.00 0.00 O ATOM 424 CB CYS A 30 5.817 3.533 4.184 1.00 0.00 C ATOM 425 SG CYS A 30 4.971 2.423 3.044 1.00 0.00 S ATOM 0 H CYS A 30 6.192 1.071 5.055 1.00 0.00 H new ATOM 0 HA CYS A 30 6.377 3.778 6.234 1.00 0.00 H new ATOM 0 HB2 CYS A 30 5.340 4.512 4.142 1.00 0.00 H new ATOM 0 HB3 CYS A 30 6.846 3.665 3.849 1.00 0.00 H new ATOM 0 HG CYS A 30 5.126 1.194 3.439 1.00 0.00 H new ATOM 430 N ASP A 31 4.019 1.754 6.603 1.00 0.00 N ATOM 431 CA ASP A 31 2.695 1.508 7.156 1.00 0.00 C ATOM 432 C ASP A 31 1.589 1.876 6.172 1.00 0.00 C ATOM 433 O ASP A 31 0.421 1.971 6.549 1.00 0.00 O ATOM 434 CB ASP A 31 2.512 2.266 8.472 1.00 0.00 C ATOM 435 CG ASP A 31 2.814 1.399 9.678 1.00 0.00 C ATOM 436 OD1 ASP A 31 3.904 0.789 9.711 1.00 0.00 O ATOM 437 OD2 ASP A 31 1.960 1.326 10.586 1.00 0.00 O ATOM 0 H ASP A 31 4.613 0.926 6.563 1.00 0.00 H new ATOM 0 HA ASP A 31 2.618 0.438 7.350 1.00 0.00 H new ATOM 0 HB2 ASP A 31 3.165 3.138 8.481 1.00 0.00 H new ATOM 0 HB3 ASP A 31 1.488 2.634 8.538 1.00 0.00 H new ATOM 442 N ARG A 32 1.955 2.066 4.909 1.00 0.00 N ATOM 443 CA ARG A 32 0.979 2.402 3.891 1.00 0.00 C ATOM 444 C ARG A 32 0.164 1.177 3.508 1.00 0.00 C ATOM 445 O ARG A 32 0.630 0.042 3.609 1.00 0.00 O ATOM 446 CB ARG A 32 1.652 2.995 2.653 1.00 0.00 C ATOM 447 CG ARG A 32 1.437 4.491 2.485 1.00 0.00 C ATOM 448 CD ARG A 32 2.049 4.989 1.187 1.00 0.00 C ATOM 449 NE ARG A 32 2.152 6.450 1.142 1.00 0.00 N ATOM 450 CZ ARG A 32 3.191 7.113 0.624 1.00 0.00 C ATOM 451 NH1 ARG A 32 4.227 6.458 0.114 1.00 0.00 N ATOM 452 NH2 ARG A 32 3.196 8.439 0.615 1.00 0.00 N ATOM 0 H ARG A 32 2.915 1.993 4.572 1.00 0.00 H new ATOM 0 HA ARG A 32 0.310 3.155 4.308 1.00 0.00 H new ATOM 0 HB2 ARG A 32 2.723 2.796 2.705 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.275 2.483 1.768 1.00 0.00 H new ATOM 0 HG2 ARG A 32 0.370 4.712 2.496 1.00 0.00 H new ATOM 0 HG3 ARG A 32 1.881 5.022 3.327 1.00 0.00 H new ATOM 0 HD2 ARG A 32 3.041 4.554 1.066 1.00 0.00 H new ATOM 0 HD3 ARG A 32 1.445 4.644 0.348 1.00 0.00 H new ATOM 0 HE ARG A 32 1.383 6.996 1.530 1.00 0.00 H new ATOM 0 HH11 ARG A 32 4.236 5.438 0.115 1.00 0.00 H new ATOM 0 HH12 ARG A 32 5.014 6.975 -0.278 1.00 0.00 H new ATOM 0 HH21 ARG A 32 2.406 8.955 1.004 1.00 0.00 H new ATOM 0 HH22 ARG A 32 3.989 8.943 0.219 1.00 0.00 H new ATOM 466 N TRP A 33 -1.052 1.429 3.059 1.00 0.00 N ATOM 467 CA TRP A 33 -1.954 0.371 2.641 1.00 0.00 C ATOM 468 C TRP A 33 -1.803 0.082 1.157 1.00 0.00 C ATOM 469 O TRP A 33 -1.946 0.976 0.322 1.00 0.00 O ATOM 470 CB TRP A 33 -3.417 0.710 2.956 1.00 0.00 C ATOM 471 CG TRP A 33 -3.740 0.683 4.420 1.00 0.00 C ATOM 472 CD1 TRP A 33 -3.429 1.623 5.365 1.00 0.00 C ATOM 473 CD2 TRP A 33 -4.443 -0.352 5.101 1.00 0.00 C ATOM 474 NE1 TRP A 33 -3.897 1.219 6.597 1.00 0.00 N ATOM 475 CE2 TRP A 33 -4.523 0.008 6.457 1.00 0.00 C ATOM 476 CE3 TRP A 33 -5.013 -1.554 4.688 1.00 0.00 C ATOM 477 CZ2 TRP A 33 -5.151 -0.801 7.402 1.00 0.00 C ATOM 478 CZ3 TRP A 33 -5.635 -2.353 5.625 1.00 0.00 C ATOM 479 CH2 TRP A 33 -5.699 -1.975 6.968 1.00 0.00 C ATOM 0 H TRP A 33 -1.441 2.368 2.974 1.00 0.00 H new ATOM 0 HA TRP A 33 -1.681 -0.519 3.208 1.00 0.00 H new ATOM 0 HB2 TRP A 33 -3.645 1.700 2.561 1.00 0.00 H new ATOM 0 HB3 TRP A 33 -4.064 0.003 2.437 1.00 0.00 H new ATOM 0 HD1 TRP A 33 -2.897 2.543 5.174 1.00 0.00 H new ATOM 0 HE1 TRP A 33 -3.794 1.737 7.470 1.00 0.00 H new ATOM 0 HE3 TRP A 33 -4.969 -1.855 3.652 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 -5.203 -0.510 8.441 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 -6.080 -3.287 5.315 1.00 0.00 H new ATOM 0 HH2 TRP A 33 -6.191 -2.623 7.678 1.00 0.00 H new ATOM 490 N VAL A 34 -1.516 -1.169 0.834 1.00 0.00 N ATOM 491 CA VAL A 34 -1.355 -1.583 -0.549 1.00 0.00 C ATOM 492 C VAL A 34 -2.501 -2.505 -0.946 1.00 0.00 C ATOM 493 O VAL A 34 -2.946 -3.325 -0.150 1.00 0.00 O ATOM 494 CB VAL A 34 -0.021 -2.325 -0.759 1.00 0.00 C ATOM 495 CG1 VAL A 34 0.310 -2.430 -2.240 1.00 0.00 C ATOM 496 CG2 VAL A 34 1.103 -1.638 0.002 1.00 0.00 C ATOM 0 H VAL A 34 -1.389 -1.918 1.515 1.00 0.00 H new ATOM 0 HA VAL A 34 -1.358 -0.687 -1.170 1.00 0.00 H new ATOM 0 HB VAL A 34 -0.127 -3.336 -0.365 1.00 0.00 H new ATOM 0 HG11 VAL A 34 1.256 -2.957 -2.365 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -0.481 -2.978 -2.752 1.00 0.00 H new ATOM 0 HG13 VAL A 34 0.393 -1.430 -2.666 1.00 0.00 H new ATOM 0 HG21 VAL A 34 2.036 -2.178 -0.160 1.00 0.00 H new ATOM 0 HG22 VAL A 34 1.211 -0.614 -0.354 1.00 0.00 H new ATOM 0 HG23 VAL A 34 0.869 -1.629 1.067 1.00 0.00 H new ATOM 506 N HIS A 35 -2.983 -2.368 -2.172 1.00 0.00 N ATOM 507 CA HIS A 35 -4.087 -3.199 -2.648 1.00 0.00 C ATOM 508 C HIS A 35 -3.711 -4.671 -2.583 1.00 0.00 C ATOM 509 O HIS A 35 -2.735 -5.105 -3.195 1.00 0.00 O ATOM 510 CB HIS A 35 -4.462 -2.825 -4.078 1.00 0.00 C ATOM 511 CG HIS A 35 -5.752 -2.075 -4.204 1.00 0.00 C ATOM 512 ND1 HIS A 35 -5.903 -1.080 -5.137 1.00 0.00 N ATOM 513 CD2 HIS A 35 -6.910 -2.213 -3.511 1.00 0.00 C ATOM 514 CE1 HIS A 35 -7.140 -0.636 -4.996 1.00 0.00 C ATOM 515 NE2 HIS A 35 -7.788 -1.293 -4.021 1.00 0.00 N ATOM 0 H HIS A 35 -2.632 -1.695 -2.854 1.00 0.00 H new ATOM 0 HA HIS A 35 -4.947 -3.024 -2.001 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -3.661 -2.220 -4.504 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -4.526 -3.736 -4.674 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -7.103 -2.913 -2.711 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -7.574 0.155 -5.590 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -8.749 -1.137 -3.718 1.00 0.00 H new ATOM 523 N SER A 36 -4.487 -5.430 -1.825 1.00 0.00 N ATOM 524 CA SER A 36 -4.237 -6.853 -1.661 1.00 0.00 C ATOM 525 C SER A 36 -4.209 -7.595 -2.997 1.00 0.00 C ATOM 526 O SER A 36 -3.311 -8.390 -3.255 1.00 0.00 O ATOM 527 CB SER A 36 -5.273 -7.479 -0.719 1.00 0.00 C ATOM 528 OG SER A 36 -6.508 -7.742 -1.369 1.00 0.00 O ATOM 0 H SER A 36 -5.298 -5.083 -1.312 1.00 0.00 H new ATOM 0 HA SER A 36 -3.247 -6.955 -1.216 1.00 0.00 H new ATOM 0 HB2 SER A 36 -4.875 -8.408 -0.312 1.00 0.00 H new ATOM 0 HB3 SER A 36 -5.445 -6.810 0.124 1.00 0.00 H new ATOM 0 HG SER A 36 -7.135 -8.141 -0.731 1.00 0.00 H new ATOM 534 N LYS A 37 -5.201 -7.351 -3.837 1.00 0.00 N ATOM 535 CA LYS A 37 -5.289 -8.024 -5.123 1.00 0.00 C ATOM 536 C LYS A 37 -4.275 -7.476 -6.118 1.00 0.00 C ATOM 537 O LYS A 37 -3.686 -8.226 -6.897 1.00 0.00 O ATOM 538 CB LYS A 37 -6.705 -7.881 -5.678 1.00 0.00 C ATOM 539 CG LYS A 37 -7.500 -9.175 -5.665 1.00 0.00 C ATOM 540 CD LYS A 37 -8.783 -9.040 -6.470 1.00 0.00 C ATOM 541 CE LYS A 37 -9.749 -8.051 -5.828 1.00 0.00 C ATOM 542 NZ LYS A 37 -10.228 -7.028 -6.801 1.00 0.00 N ATOM 0 H LYS A 37 -5.957 -6.692 -3.652 1.00 0.00 H new ATOM 0 HA LYS A 37 -5.058 -9.078 -4.971 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -7.240 -7.131 -5.096 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -6.649 -7.510 -6.701 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -6.893 -9.982 -6.076 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -7.739 -9.448 -4.637 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -8.545 -8.712 -7.482 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -9.263 -10.015 -6.556 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -10.603 -8.591 -5.420 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -9.257 -7.554 -4.992 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -10.882 -6.375 -6.324 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -9.416 -6.495 -7.172 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -10.720 -7.500 -7.586 1.00 0.00 H new ATOM 556 N CYS A 38 -4.080 -6.165 -6.096 1.00 0.00 N ATOM 557 CA CYS A 38 -3.143 -5.521 -7.007 1.00 0.00 C ATOM 558 C CYS A 38 -1.713 -5.966 -6.739 1.00 0.00 C ATOM 559 O CYS A 38 -0.935 -6.174 -7.669 1.00 0.00 O ATOM 560 CB CYS A 38 -3.267 -4.002 -6.899 1.00 0.00 C ATOM 561 SG CYS A 38 -4.934 -3.407 -7.242 1.00 0.00 S ATOM 0 H CYS A 38 -4.557 -5.527 -5.459 1.00 0.00 H new ATOM 0 HA CYS A 38 -3.394 -5.824 -8.024 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -2.974 -3.689 -5.897 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -2.570 -3.535 -7.595 1.00 0.00 H new ATOM 0 HG CYS A 38 -4.959 -2.110 -7.150 1.00 0.00 H new ATOM 566 N GLU A 39 -1.368 -6.124 -5.467 1.00 0.00 N ATOM 567 CA GLU A 39 -0.026 -6.558 -5.100 1.00 0.00 C ATOM 568 C GLU A 39 0.132 -8.072 -5.269 1.00 0.00 C ATOM 569 O GLU A 39 1.050 -8.675 -4.716 1.00 0.00 O ATOM 570 CB GLU A 39 0.288 -6.151 -3.661 1.00 0.00 C ATOM 571 CG GLU A 39 1.719 -6.456 -3.243 1.00 0.00 C ATOM 572 CD GLU A 39 2.509 -5.209 -2.893 1.00 0.00 C ATOM 573 OE1 GLU A 39 2.272 -4.160 -3.527 1.00 0.00 O ATOM 574 OE2 GLU A 39 3.366 -5.284 -1.988 1.00 0.00 O ATOM 0 H GLU A 39 -1.993 -5.960 -4.678 1.00 0.00 H new ATOM 0 HA GLU A 39 0.681 -6.068 -5.769 1.00 0.00 H new ATOM 0 HB2 GLU A 39 0.104 -5.083 -3.545 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -0.397 -6.667 -2.988 1.00 0.00 H new ATOM 0 HG2 GLU A 39 1.706 -7.126 -2.383 1.00 0.00 H new ATOM 0 HG3 GLU A 39 2.224 -6.985 -4.051 1.00 0.00 H new ATOM 581 N ASN A 40 -0.767 -8.682 -6.042 1.00 0.00 N ATOM 582 CA ASN A 40 -0.724 -10.117 -6.291 1.00 0.00 C ATOM 583 C ASN A 40 -0.743 -10.909 -4.987 1.00 0.00 C ATOM 584 O ASN A 40 -0.148 -11.982 -4.895 1.00 0.00 O ATOM 585 CB ASN A 40 0.522 -10.474 -7.103 1.00 0.00 C ATOM 586 CG ASN A 40 0.283 -10.375 -8.594 1.00 0.00 C ATOM 587 OD1 ASN A 40 0.598 -9.362 -9.219 1.00 0.00 O ATOM 588 ND2 ASN A 40 -0.279 -11.428 -9.174 1.00 0.00 N ATOM 0 H ASN A 40 -1.536 -8.199 -6.507 1.00 0.00 H new ATOM 0 HA ASN A 40 -1.614 -10.385 -6.861 1.00 0.00 H new ATOM 0 HB2 ASN A 40 1.339 -9.808 -6.823 1.00 0.00 H new ATOM 0 HB3 ASN A 40 0.837 -11.487 -6.854 1.00 0.00 H new ATOM 0 HD21 ASN A 40 -0.466 -11.419 -10.177 1.00 0.00 H new ATOM 0 HD22 ASN A 40 -0.524 -12.247 -8.617 1.00 0.00 H new ATOM 595 N LEU A 41 -1.426 -10.373 -3.981 1.00 0.00 N ATOM 596 CA LEU A 41 -1.517 -11.039 -2.684 1.00 0.00 C ATOM 597 C LEU A 41 -2.627 -12.085 -2.664 1.00 0.00 C ATOM 598 O LEU A 41 -3.807 -11.739 -2.609 1.00 0.00 O ATOM 599 CB LEU A 41 -1.786 -10.028 -1.576 1.00 0.00 C ATOM 600 CG LEU A 41 -0.566 -9.282 -1.054 1.00 0.00 C ATOM 601 CD1 LEU A 41 -0.971 -7.904 -0.576 1.00 0.00 C ATOM 602 CD2 LEU A 41 0.075 -10.064 0.073 1.00 0.00 C ATOM 0 H LEU A 41 -1.923 -9.484 -4.037 1.00 0.00 H new ATOM 0 HA LEU A 41 -0.560 -11.532 -2.516 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -2.507 -9.297 -1.943 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -2.256 -10.548 -0.741 1.00 0.00 H new ATOM 0 HG LEU A 41 0.160 -9.174 -1.860 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -0.093 -7.376 -0.204 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -1.407 -7.345 -1.404 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -1.705 -7.998 0.225 1.00 0.00 H new ATOM 0 HD21 LEU A 41 0.947 -9.523 0.441 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -0.643 -10.189 0.884 1.00 0.00 H new ATOM 0 HD23 LEU A 41 0.383 -11.043 -0.293 1.00 0.00 H new ATOM 614 N SER A 42 -2.252 -13.359 -2.672 1.00 0.00 N ATOM 615 CA SER A 42 -3.243 -14.430 -2.620 1.00 0.00 C ATOM 616 C SER A 42 -3.979 -14.380 -1.284 1.00 0.00 C ATOM 617 O SER A 42 -3.419 -13.966 -0.276 1.00 0.00 O ATOM 618 CB SER A 42 -2.581 -15.798 -2.813 1.00 0.00 C ATOM 619 OG SER A 42 -1.526 -15.723 -3.757 1.00 0.00 O ATOM 0 H SER A 42 -1.283 -13.674 -2.713 1.00 0.00 H new ATOM 0 HA SER A 42 -3.957 -14.286 -3.431 1.00 0.00 H new ATOM 0 HB2 SER A 42 -2.195 -16.157 -1.859 1.00 0.00 H new ATOM 0 HB3 SER A 42 -3.324 -16.521 -3.149 1.00 0.00 H new ATOM 0 HG SER A 42 -1.118 -16.608 -3.862 1.00 0.00 H new ATOM 625 N ASP A 43 -5.239 -14.787 -1.279 1.00 0.00 N ATOM 626 CA ASP A 43 -6.031 -14.766 -0.054 1.00 0.00 C ATOM 627 C ASP A 43 -5.415 -15.640 1.027 1.00 0.00 C ATOM 628 O ASP A 43 -5.363 -15.265 2.198 1.00 0.00 O ATOM 629 CB ASP A 43 -7.470 -15.195 -0.340 1.00 0.00 C ATOM 630 CG ASP A 43 -8.484 -14.234 0.250 1.00 0.00 C ATOM 631 OD1 ASP A 43 -8.432 -13.991 1.475 1.00 0.00 O ATOM 632 OD2 ASP A 43 -9.327 -13.720 -0.514 1.00 0.00 O ATOM 0 H ASP A 43 -5.734 -15.134 -2.101 1.00 0.00 H new ATOM 0 HA ASP A 43 -6.039 -13.741 0.318 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -7.620 -15.262 -1.418 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -7.638 -16.192 0.067 1.00 0.00 H new ATOM 637 N GLU A 44 -4.943 -16.799 0.619 1.00 0.00 N ATOM 638 CA GLU A 44 -4.314 -17.746 1.526 1.00 0.00 C ATOM 639 C GLU A 44 -3.044 -17.159 2.085 1.00 0.00 C ATOM 640 O GLU A 44 -2.814 -17.143 3.294 1.00 0.00 O ATOM 641 CB GLU A 44 -4.023 -19.057 0.786 1.00 0.00 C ATOM 642 CG GLU A 44 -2.552 -19.452 0.742 1.00 0.00 C ATOM 643 CD GLU A 44 -2.348 -20.942 0.918 1.00 0.00 C ATOM 644 OE1 GLU A 44 -2.728 -21.469 1.984 1.00 0.00 O ATOM 645 OE2 GLU A 44 -1.810 -21.580 -0.010 1.00 0.00 O ATOM 0 H GLU A 44 -4.983 -17.115 -0.350 1.00 0.00 H new ATOM 0 HA GLU A 44 -4.990 -17.955 2.355 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -4.586 -19.860 1.262 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -4.393 -18.971 -0.236 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -2.123 -19.139 -0.210 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -2.012 -18.919 1.525 1.00 0.00 H new ATOM 652 N MET A 45 -2.233 -16.662 1.180 1.00 0.00 N ATOM 653 CA MET A 45 -0.978 -16.045 1.555 1.00 0.00 C ATOM 654 C MET A 45 -1.271 -14.796 2.370 1.00 0.00 C ATOM 655 O MET A 45 -0.565 -14.487 3.329 1.00 0.00 O ATOM 656 CB MET A 45 -0.127 -15.738 0.319 1.00 0.00 C ATOM 657 CG MET A 45 -0.669 -14.618 -0.546 1.00 0.00 C ATOM 658 SD MET A 45 0.455 -13.221 -0.647 1.00 0.00 S ATOM 659 CE MET A 45 0.695 -12.876 1.093 1.00 0.00 C ATOM 0 H MET A 45 -2.419 -16.672 0.177 1.00 0.00 H new ATOM 0 HA MET A 45 -0.396 -16.734 2.167 1.00 0.00 H new ATOM 0 HB2 MET A 45 0.881 -15.478 0.641 1.00 0.00 H new ATOM 0 HB3 MET A 45 -0.045 -16.641 -0.285 1.00 0.00 H new ATOM 0 HG2 MET A 45 -0.861 -14.999 -1.549 1.00 0.00 H new ATOM 0 HG3 MET A 45 -1.625 -14.283 -0.144 1.00 0.00 H new ATOM 0 HE1 MET A 45 1.478 -12.127 1.211 1.00 0.00 H new ATOM 0 HE2 MET A 45 -0.234 -12.500 1.521 1.00 0.00 H new ATOM 0 HE3 MET A 45 0.988 -13.791 1.608 1.00 0.00 H new ATOM 669 N TYR A 46 -2.358 -14.115 2.010 1.00 0.00 N ATOM 670 CA TYR A 46 -2.792 -12.929 2.730 1.00 0.00 C ATOM 671 C TYR A 46 -3.317 -13.335 4.102 1.00 0.00 C ATOM 672 O TYR A 46 -3.203 -12.590 5.075 1.00 0.00 O ATOM 673 CB TYR A 46 -3.876 -12.189 1.945 1.00 0.00 C ATOM 674 CG TYR A 46 -4.109 -10.777 2.422 1.00 0.00 C ATOM 675 CD1 TYR A 46 -4.965 -10.513 3.484 1.00 0.00 C ATOM 676 CD2 TYR A 46 -3.474 -9.706 1.808 1.00 0.00 C ATOM 677 CE1 TYR A 46 -5.179 -9.221 3.920 1.00 0.00 C ATOM 678 CE2 TYR A 46 -3.684 -8.413 2.238 1.00 0.00 C ATOM 679 CZ TYR A 46 -4.538 -8.175 3.294 1.00 0.00 C ATOM 680 OH TYR A 46 -4.751 -6.887 3.725 1.00 0.00 O ATOM 0 H TYR A 46 -2.953 -14.369 1.221 1.00 0.00 H new ATOM 0 HA TYR A 46 -1.943 -12.256 2.852 1.00 0.00 H new ATOM 0 HB2 TYR A 46 -3.598 -12.167 0.891 1.00 0.00 H new ATOM 0 HB3 TYR A 46 -4.810 -12.747 2.017 1.00 0.00 H new ATOM 0 HD1 TYR A 46 -5.471 -11.331 3.976 1.00 0.00 H new ATOM 0 HD2 TYR A 46 -2.805 -9.889 0.980 1.00 0.00 H new ATOM 0 HE1 TYR A 46 -5.846 -9.031 4.748 1.00 0.00 H new ATOM 0 HE2 TYR A 46 -3.182 -7.591 1.750 1.00 0.00 H new ATOM 0 HH TYR A 46 -5.120 -6.353 2.991 1.00 0.00 H new ATOM 690 N GLU A 47 -3.892 -14.534 4.163 1.00 0.00 N ATOM 691 CA GLU A 47 -4.436 -15.067 5.406 1.00 0.00 C ATOM 692 C GLU A 47 -3.321 -15.468 6.361 1.00 0.00 C ATOM 693 O GLU A 47 -3.446 -15.317 7.577 1.00 0.00 O ATOM 694 CB GLU A 47 -5.324 -16.275 5.119 1.00 0.00 C ATOM 695 CG GLU A 47 -6.678 -15.908 4.538 1.00 0.00 C ATOM 696 CD GLU A 47 -7.826 -16.273 5.460 1.00 0.00 C ATOM 697 OE1 GLU A 47 -8.150 -15.463 6.355 1.00 0.00 O ATOM 698 OE2 GLU A 47 -8.401 -17.367 5.286 1.00 0.00 O ATOM 0 H GLU A 47 -3.993 -15.156 3.361 1.00 0.00 H new ATOM 0 HA GLU A 47 -5.031 -14.284 5.875 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -4.808 -16.939 4.425 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -5.473 -16.834 6.043 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -6.705 -14.837 4.337 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -6.809 -16.415 3.582 1.00 0.00 H new ATOM 705 N ILE A 48 -2.236 -15.997 5.809 1.00 0.00 N ATOM 706 CA ILE A 48 -1.114 -16.434 6.627 1.00 0.00 C ATOM 707 C ILE A 48 -0.568 -15.285 7.473 1.00 0.00 C ATOM 708 O ILE A 48 -0.223 -15.487 8.636 1.00 0.00 O ATOM 709 CB ILE A 48 0.009 -17.038 5.751 1.00 0.00 C ATOM 710 CG1 ILE A 48 -0.457 -18.372 5.163 1.00 0.00 C ATOM 711 CG2 ILE A 48 1.291 -17.232 6.551 1.00 0.00 C ATOM 712 CD1 ILE A 48 -0.069 -18.569 3.716 1.00 0.00 C ATOM 0 H ILE A 48 -2.110 -16.133 4.806 1.00 0.00 H new ATOM 0 HA ILE A 48 -1.480 -17.209 7.300 1.00 0.00 H new ATOM 0 HB ILE A 48 0.225 -16.341 4.941 1.00 0.00 H new ATOM 0 HG12 ILE A 48 -0.039 -19.186 5.756 1.00 0.00 H new ATOM 0 HG13 ILE A 48 -1.541 -18.438 5.251 1.00 0.00 H new ATOM 0 HG21 ILE A 48 2.061 -17.658 5.907 1.00 0.00 H new ATOM 0 HG22 ILE A 48 1.630 -16.269 6.934 1.00 0.00 H new ATOM 0 HG23 ILE A 48 1.101 -17.908 7.385 1.00 0.00 H new ATOM 0 HD11 ILE A 48 -0.434 -19.536 3.370 1.00 0.00 H new ATOM 0 HD12 ILE A 48 -0.509 -17.777 3.110 1.00 0.00 H new ATOM 0 HD13 ILE A 48 1.016 -18.536 3.623 1.00 0.00 H new ATOM 724 N LEU A 49 -0.518 -14.078 6.911 1.00 0.00 N ATOM 725 CA LEU A 49 -0.030 -12.933 7.673 1.00 0.00 C ATOM 726 C LEU A 49 -1.057 -12.547 8.719 1.00 0.00 C ATOM 727 O LEU A 49 -0.725 -12.211 9.856 1.00 0.00 O ATOM 728 CB LEU A 49 0.268 -11.707 6.791 1.00 0.00 C ATOM 729 CG LEU A 49 0.857 -11.959 5.396 1.00 0.00 C ATOM 730 CD1 LEU A 49 1.674 -13.245 5.337 1.00 0.00 C ATOM 731 CD2 LEU A 49 -0.251 -11.968 4.359 1.00 0.00 C ATOM 0 H LEU A 49 -0.802 -13.871 5.954 1.00 0.00 H new ATOM 0 HA LEU A 49 0.908 -13.238 8.137 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -0.660 -11.149 6.668 1.00 0.00 H new ATOM 0 HB3 LEU A 49 0.958 -11.062 7.335 1.00 0.00 H new ATOM 0 HG LEU A 49 1.545 -11.143 5.174 1.00 0.00 H new ATOM 0 HD11 LEU A 49 2.069 -13.379 4.330 1.00 0.00 H new ATOM 0 HD12 LEU A 49 2.500 -13.184 6.046 1.00 0.00 H new ATOM 0 HD13 LEU A 49 1.038 -14.092 5.593 1.00 0.00 H new ATOM 0 HD21 LEU A 49 0.176 -12.147 3.372 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -0.964 -12.758 4.595 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -0.762 -11.005 4.364 1.00 0.00 H new ATOM 743 N SER A 50 -2.309 -12.599 8.300 1.00 0.00 N ATOM 744 CA SER A 50 -3.442 -12.255 9.152 1.00 0.00 C ATOM 745 C SER A 50 -3.662 -13.283 10.261 1.00 0.00 C ATOM 746 O SER A 50 -4.326 -12.997 11.258 1.00 0.00 O ATOM 747 CB SER A 50 -4.713 -12.131 8.309 1.00 0.00 C ATOM 748 OG SER A 50 -4.846 -10.826 7.773 1.00 0.00 O ATOM 0 H SER A 50 -2.573 -12.882 7.356 1.00 0.00 H new ATOM 0 HA SER A 50 -3.214 -11.300 9.624 1.00 0.00 H new ATOM 0 HB2 SER A 50 -4.688 -12.859 7.498 1.00 0.00 H new ATOM 0 HB3 SER A 50 -5.583 -12.366 8.922 1.00 0.00 H new ATOM 0 HG SER A 50 -5.665 -10.774 7.237 1.00 0.00 H new ATOM 754 N ASN A 51 -3.096 -14.475 10.090 1.00 0.00 N ATOM 755 CA ASN A 51 -3.226 -15.535 11.084 1.00 0.00 C ATOM 756 C ASN A 51 -2.011 -15.545 12.006 1.00 0.00 C ATOM 757 O ASN A 51 -2.079 -16.014 13.143 1.00 0.00 O ATOM 758 CB ASN A 51 -3.374 -16.894 10.393 1.00 0.00 C ATOM 759 CG ASN A 51 -4.822 -17.336 10.292 1.00 0.00 C ATOM 760 OD1 ASN A 51 -5.279 -18.184 11.059 1.00 0.00 O ATOM 761 ND2 ASN A 51 -5.550 -16.766 9.338 1.00 0.00 N ATOM 0 H ASN A 51 -2.543 -14.730 9.272 1.00 0.00 H new ATOM 0 HA ASN A 51 -4.118 -15.346 11.681 1.00 0.00 H new ATOM 0 HB2 ASN A 51 -2.943 -16.839 9.393 1.00 0.00 H new ATOM 0 HB3 ASN A 51 -2.806 -17.643 10.945 1.00 0.00 H new ATOM 0 HD21 ASN A 51 -6.529 -17.027 9.219 1.00 0.00 H new ATOM 0 HD22 ASN A 51 -5.130 -16.068 8.725 1.00 0.00 H new ATOM 768 N LEU A 52 -0.905 -15.008 11.507 1.00 0.00 N ATOM 769 CA LEU A 52 0.325 -14.926 12.262 1.00 0.00 C ATOM 770 C LEU A 52 0.168 -14.003 13.453 1.00 0.00 C ATOM 771 O LEU A 52 -0.768 -13.206 13.532 1.00 0.00 O ATOM 772 CB LEU A 52 1.462 -14.451 11.363 1.00 0.00 C ATOM 773 CG LEU A 52 2.213 -15.571 10.643 1.00 0.00 C ATOM 774 CD1 LEU A 52 2.532 -15.167 9.216 1.00 0.00 C ATOM 775 CD2 LEU A 52 3.484 -15.927 11.396 1.00 0.00 C ATOM 0 H LEU A 52 -0.842 -14.619 10.566 1.00 0.00 H new ATOM 0 HA LEU A 52 0.566 -15.921 12.637 1.00 0.00 H new ATOM 0 HB2 LEU A 52 1.057 -13.766 10.618 1.00 0.00 H new ATOM 0 HB3 LEU A 52 2.172 -13.884 11.966 1.00 0.00 H new ATOM 0 HG LEU A 52 1.573 -16.453 10.613 1.00 0.00 H new ATOM 0 HD11 LEU A 52 3.067 -15.977 8.719 1.00 0.00 H new ATOM 0 HD12 LEU A 52 1.605 -14.962 8.680 1.00 0.00 H new ATOM 0 HD13 LEU A 52 3.154 -14.272 9.222 1.00 0.00 H new ATOM 0 HD21 LEU A 52 4.007 -16.726 10.870 1.00 0.00 H new ATOM 0 HD22 LEU A 52 4.129 -15.050 11.457 1.00 0.00 H new ATOM 0 HD23 LEU A 52 3.230 -16.261 12.402 1.00 0.00 H new ATOM 787 N PRO A 53 1.092 -14.121 14.402 1.00 0.00 N ATOM 788 CA PRO A 53 1.098 -13.329 15.625 1.00 0.00 C ATOM 789 C PRO A 53 1.762 -11.964 15.443 1.00 0.00 C ATOM 790 O PRO A 53 2.138 -11.318 16.421 1.00 0.00 O ATOM 791 CB PRO A 53 1.914 -14.217 16.554 1.00 0.00 C ATOM 792 CG PRO A 53 2.933 -14.821 15.656 1.00 0.00 C ATOM 793 CD PRO A 53 2.225 -15.059 14.349 1.00 0.00 C ATOM 0 HA PRO A 53 0.098 -13.087 15.985 1.00 0.00 H new ATOM 0 HB2 PRO A 53 2.377 -13.641 17.355 1.00 0.00 H new ATOM 0 HB3 PRO A 53 1.294 -14.979 17.027 1.00 0.00 H new ATOM 0 HG2 PRO A 53 3.785 -14.154 15.525 1.00 0.00 H new ATOM 0 HG3 PRO A 53 3.318 -15.753 16.070 1.00 0.00 H new ATOM 0 HD2 PRO A 53 2.875 -14.858 13.497 1.00 0.00 H new ATOM 0 HD3 PRO A 53 1.888 -16.092 14.256 1.00 0.00 H new ATOM 801 N GLU A 54 1.897 -11.541 14.183 1.00 0.00 N ATOM 802 CA GLU A 54 2.504 -10.253 13.830 1.00 0.00 C ATOM 803 C GLU A 54 4.025 -10.344 13.770 1.00 0.00 C ATOM 804 O GLU A 54 4.706 -9.329 13.621 1.00 0.00 O ATOM 805 CB GLU A 54 2.073 -9.135 14.788 1.00 0.00 C ATOM 806 CG GLU A 54 0.748 -8.493 14.413 1.00 0.00 C ATOM 807 CD GLU A 54 0.926 -7.150 13.731 1.00 0.00 C ATOM 808 OE1 GLU A 54 1.565 -6.261 14.329 1.00 0.00 O ATOM 809 OE2 GLU A 54 0.426 -6.990 12.597 1.00 0.00 O ATOM 0 H GLU A 54 1.588 -12.083 13.376 1.00 0.00 H new ATOM 0 HA GLU A 54 2.139 -10.001 12.834 1.00 0.00 H new ATOM 0 HB2 GLU A 54 1.998 -9.541 15.797 1.00 0.00 H new ATOM 0 HB3 GLU A 54 2.847 -8.367 14.809 1.00 0.00 H new ATOM 0 HG2 GLU A 54 0.198 -9.163 13.752 1.00 0.00 H new ATOM 0 HG3 GLU A 54 0.144 -8.364 15.311 1.00 0.00 H new ATOM 816 N SER A 55 4.559 -11.557 13.876 1.00 0.00 N ATOM 817 CA SER A 55 6.002 -11.750 13.821 1.00 0.00 C ATOM 818 C SER A 55 6.555 -11.293 12.474 1.00 0.00 C ATOM 819 O SER A 55 7.689 -10.822 12.389 1.00 0.00 O ATOM 820 CB SER A 55 6.363 -13.218 14.066 1.00 0.00 C ATOM 821 OG SER A 55 5.611 -13.757 15.137 1.00 0.00 O ATOM 0 H SER A 55 4.019 -12.413 13.999 1.00 0.00 H new ATOM 0 HA SER A 55 6.453 -11.145 14.608 1.00 0.00 H new ATOM 0 HB2 SER A 55 6.179 -13.797 13.161 1.00 0.00 H new ATOM 0 HB3 SER A 55 7.427 -13.302 14.287 1.00 0.00 H new ATOM 0 HG SER A 55 5.568 -14.732 15.049 1.00 0.00 H new ATOM 827 N VAL A 56 5.746 -11.423 11.425 1.00 0.00 N ATOM 828 CA VAL A 56 6.143 -11.015 10.103 1.00 0.00 C ATOM 829 C VAL A 56 5.915 -9.533 9.920 1.00 0.00 C ATOM 830 O VAL A 56 5.469 -8.829 10.826 1.00 0.00 O ATOM 831 CB VAL A 56 5.358 -11.765 9.005 1.00 0.00 C ATOM 832 CG1 VAL A 56 6.186 -11.920 7.741 1.00 0.00 C ATOM 833 CG2 VAL A 56 4.906 -13.120 9.495 1.00 0.00 C ATOM 0 H VAL A 56 4.805 -11.813 11.479 1.00 0.00 H new ATOM 0 HA VAL A 56 7.202 -11.255 10.005 1.00 0.00 H new ATOM 0 HB VAL A 56 4.479 -11.166 8.768 1.00 0.00 H new ATOM 0 HG11 VAL A 56 5.604 -12.452 6.988 1.00 0.00 H new ATOM 0 HG12 VAL A 56 6.457 -10.935 7.361 1.00 0.00 H new ATOM 0 HG13 VAL A 56 7.091 -12.484 7.966 1.00 0.00 H new ATOM 0 HG21 VAL A 56 4.355 -13.628 8.703 1.00 0.00 H new ATOM 0 HG22 VAL A 56 5.776 -13.716 9.772 1.00 0.00 H new ATOM 0 HG23 VAL A 56 4.260 -12.996 10.364 1.00 0.00 H new ATOM 843 N ALA A 57 6.208 -9.091 8.729 1.00 0.00 N ATOM 844 CA ALA A 57 6.041 -7.706 8.343 1.00 0.00 C ATOM 845 C ALA A 57 5.663 -7.612 6.873 1.00 0.00 C ATOM 846 O ALA A 57 6.312 -8.219 6.022 1.00 0.00 O ATOM 847 CB ALA A 57 7.321 -6.931 8.608 1.00 0.00 C ATOM 0 H ALA A 57 6.575 -9.685 7.985 1.00 0.00 H new ATOM 0 HA ALA A 57 5.238 -7.270 8.938 1.00 0.00 H new ATOM 0 HB1 ALA A 57 7.184 -5.890 8.314 1.00 0.00 H new ATOM 0 HB2 ALA A 57 7.562 -6.979 9.670 1.00 0.00 H new ATOM 0 HB3 ALA A 57 8.136 -7.367 8.031 1.00 0.00 H new ATOM 853 N TYR A 58 4.630 -6.842 6.567 1.00 0.00 N ATOM 854 CA TYR A 58 4.222 -6.679 5.187 1.00 0.00 C ATOM 855 C TYR A 58 4.846 -5.431 4.621 1.00 0.00 C ATOM 856 O TYR A 58 4.579 -4.327 5.082 1.00 0.00 O ATOM 857 CB TYR A 58 2.705 -6.616 5.056 1.00 0.00 C ATOM 858 CG TYR A 58 2.245 -6.413 3.635 1.00 0.00 C ATOM 859 CD1 TYR A 58 2.236 -5.146 3.070 1.00 0.00 C ATOM 860 CD2 TYR A 58 1.815 -7.483 2.863 1.00 0.00 C ATOM 861 CE1 TYR A 58 1.812 -4.947 1.777 1.00 0.00 C ATOM 862 CE2 TYR A 58 1.387 -7.290 1.566 1.00 0.00 C ATOM 863 CZ TYR A 58 1.387 -6.017 1.031 1.00 0.00 C ATOM 864 OH TYR A 58 0.962 -5.814 -0.259 1.00 0.00 O ATOM 0 H TYR A 58 4.069 -6.329 7.246 1.00 0.00 H new ATOM 0 HA TYR A 58 4.565 -7.547 4.624 1.00 0.00 H new ATOM 0 HB2 TYR A 58 2.274 -7.539 5.443 1.00 0.00 H new ATOM 0 HB3 TYR A 58 2.326 -5.803 5.675 1.00 0.00 H new ATOM 0 HD1 TYR A 58 2.568 -4.301 3.656 1.00 0.00 H new ATOM 0 HD2 TYR A 58 1.815 -8.478 3.282 1.00 0.00 H new ATOM 0 HE1 TYR A 58 1.814 -3.954 1.351 1.00 0.00 H new ATOM 0 HE2 TYR A 58 1.054 -8.129 0.973 1.00 0.00 H new ATOM 0 HH TYR A 58 0.046 -5.466 -0.251 1.00 0.00 H new ATOM 874 N THR A 59 5.688 -5.612 3.626 1.00 0.00 N ATOM 875 CA THR A 59 6.360 -4.494 3.003 1.00 0.00 C ATOM 876 C THR A 59 5.793 -4.236 1.614 1.00 0.00 C ATOM 877 O THR A 59 5.620 -5.158 0.816 1.00 0.00 O ATOM 878 CB THR A 59 7.875 -4.708 2.949 1.00 0.00 C ATOM 879 OG1 THR A 59 8.266 -5.751 3.824 1.00 0.00 O ATOM 880 CG2 THR A 59 8.665 -3.470 3.332 1.00 0.00 C ATOM 0 H THR A 59 5.923 -6.523 3.232 1.00 0.00 H new ATOM 0 HA THR A 59 6.179 -3.611 3.616 1.00 0.00 H new ATOM 0 HB THR A 59 8.096 -4.959 1.912 1.00 0.00 H new ATOM 0 HG1 THR A 59 9.237 -5.873 3.774 1.00 0.00 H new ATOM 0 HG21 THR A 59 9.732 -3.687 3.274 1.00 0.00 H new ATOM 0 HG22 THR A 59 8.422 -2.657 2.648 1.00 0.00 H new ATOM 0 HG23 THR A 59 8.409 -3.176 4.350 1.00 0.00 H new ATOM 888 N CYS A 60 5.479 -2.976 1.348 1.00 0.00 N ATOM 889 CA CYS A 60 4.906 -2.578 0.075 1.00 0.00 C ATOM 890 C CYS A 60 5.978 -2.561 -1.003 1.00 0.00 C ATOM 891 O CYS A 60 7.173 -2.556 -0.707 1.00 0.00 O ATOM 892 CB CYS A 60 4.233 -1.207 0.211 1.00 0.00 C ATOM 893 SG CYS A 60 5.380 0.175 0.421 1.00 0.00 S ATOM 0 H CYS A 60 5.614 -2.207 2.005 1.00 0.00 H new ATOM 0 HA CYS A 60 4.147 -3.303 -0.220 1.00 0.00 H new ATOM 0 HB2 CYS A 60 3.624 -1.026 -0.675 1.00 0.00 H new ATOM 0 HB3 CYS A 60 3.555 -1.232 1.064 1.00 0.00 H new ATOM 0 HG CYS A 60 5.030 0.875 1.459 1.00 0.00 H new ATOM 898 N VAL A 61 5.543 -2.596 -2.252 1.00 0.00 N ATOM 899 CA VAL A 61 6.457 -2.639 -3.382 1.00 0.00 C ATOM 900 C VAL A 61 7.509 -1.531 -3.345 1.00 0.00 C ATOM 901 O VAL A 61 8.677 -1.774 -3.653 1.00 0.00 O ATOM 902 CB VAL A 61 5.683 -2.552 -4.709 1.00 0.00 C ATOM 903 CG1 VAL A 61 4.767 -1.337 -4.717 1.00 0.00 C ATOM 904 CG2 VAL A 61 6.643 -2.515 -5.886 1.00 0.00 C ATOM 0 H VAL A 61 4.556 -2.595 -2.510 1.00 0.00 H new ATOM 0 HA VAL A 61 6.979 -3.593 -3.310 1.00 0.00 H new ATOM 0 HB VAL A 61 5.063 -3.443 -4.805 1.00 0.00 H new ATOM 0 HG11 VAL A 61 4.229 -1.293 -5.664 1.00 0.00 H new ATOM 0 HG12 VAL A 61 4.053 -1.414 -3.897 1.00 0.00 H new ATOM 0 HG13 VAL A 61 5.362 -0.432 -4.596 1.00 0.00 H new ATOM 0 HG21 VAL A 61 6.077 -2.454 -6.815 1.00 0.00 H new ATOM 0 HG22 VAL A 61 7.293 -1.644 -5.798 1.00 0.00 H new ATOM 0 HG23 VAL A 61 7.249 -3.421 -5.890 1.00 0.00 H new ATOM 914 N ASN A 62 7.105 -0.320 -2.992 1.00 0.00 N ATOM 915 CA ASN A 62 8.044 0.795 -2.951 1.00 0.00 C ATOM 916 C ASN A 62 9.120 0.579 -1.902 1.00 0.00 C ATOM 917 O ASN A 62 10.304 0.796 -2.158 1.00 0.00 O ATOM 918 CB ASN A 62 7.304 2.106 -2.694 1.00 0.00 C ATOM 919 CG ASN A 62 8.110 3.318 -3.115 1.00 0.00 C ATOM 920 OD1 ASN A 62 8.328 4.236 -2.325 1.00 0.00 O ATOM 921 ND2 ASN A 62 8.555 3.327 -4.366 1.00 0.00 N ATOM 0 H ASN A 62 6.147 -0.084 -2.733 1.00 0.00 H new ATOM 0 HA ASN A 62 8.535 0.852 -3.923 1.00 0.00 H new ATOM 0 HB2 ASN A 62 6.357 2.097 -3.234 1.00 0.00 H new ATOM 0 HB3 ASN A 62 7.065 2.183 -1.633 1.00 0.00 H new ATOM 0 HD21 ASN A 62 9.102 4.117 -4.707 1.00 0.00 H new ATOM 0 HD22 ASN A 62 8.350 2.543 -4.986 1.00 0.00 H new ATOM 928 N CYS A 63 8.709 0.130 -0.734 1.00 0.00 N ATOM 929 CA CYS A 63 9.640 -0.144 0.341 1.00 0.00 C ATOM 930 C CYS A 63 10.485 -1.349 -0.025 1.00 0.00 C ATOM 931 O CYS A 63 11.690 -1.387 0.227 1.00 0.00 O ATOM 932 CB CYS A 63 8.887 -0.379 1.646 1.00 0.00 C ATOM 933 SG CYS A 63 8.250 1.139 2.385 1.00 0.00 S ATOM 0 H CYS A 63 7.732 -0.054 -0.504 1.00 0.00 H new ATOM 0 HA CYS A 63 10.295 0.715 0.486 1.00 0.00 H new ATOM 0 HB2 CYS A 63 8.057 -1.061 1.461 1.00 0.00 H new ATOM 0 HB3 CYS A 63 9.551 -0.870 2.357 1.00 0.00 H new ATOM 0 HG CYS A 63 6.963 1.198 2.214 1.00 0.00 H new