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= 0.386 K(o=-0.041,f=-2.3) USER MOD Set 1.2: A 38 CYS SG : rot 147:sc= -0.427 USER MOD Set 2.1: A 27 CYS SG : rot 159:sc= 0.546 USER MOD Set 2.2: A 30 CYS SG : rot -33:sc= -1.1! USER MOD Set 2.3: A 60 CYS SG : rot -127:sc= 1.09 USER MOD Set 2.4: A 63 CYS SG : rot 109:sc= -1.11 USER MOD Single : A 24 MET CE :methyl -130:sc= -0.93 (180deg=-4.26!) USER MOD Single : A 25 MET CE :methyl -149:sc= -3.5! (180deg=-6.52!) USER MOD Single : A 26 GLN : amide:sc= 0 X(o=0,f=-0.041) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 SER OG : rot 180:sc= -0.276 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 ASN : amide:sc= -0.234 K(o=-0.23,f=-2.3!) USER MOD Single : A 42 SER OG : rot 180:sc= -0.117 USER MOD Single : A 45 MET CE :methyl 178:sc= -7.89! (180deg=-7.93!) USER MOD Single : A 46 TYR OH : rot -136:sc= 0.276 USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 51 ASN : amide:sc= 0.00328 X(o=0.0033,f=0) USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD Single : A 58 TYR OH : rot 38:sc= -0.813 USER MOD Single : A 59 THR OG1 : rot 180:sc= 0 USER MOD Single : A 62 ASN :FLIP amide:sc= -0.0886 F(o=-0.85,f=-0.089) USER MOD ----------------------------------------------------------------- ATOM 330 N MET A 24 -7.031 -3.953 1.357 1.00 0.00 N ATOM 331 CA MET A 24 -5.677 -3.407 1.304 1.00 0.00 C ATOM 332 C MET A 24 -4.835 -3.939 2.457 1.00 0.00 C ATOM 333 O MET A 24 -5.373 -4.396 3.464 1.00 0.00 O ATOM 334 CB MET A 24 -5.719 -1.877 1.341 1.00 0.00 C ATOM 335 CG MET A 24 -6.333 -1.260 0.096 1.00 0.00 C ATOM 336 SD MET A 24 -6.380 0.539 0.163 1.00 0.00 S ATOM 337 CE MET A 24 -4.706 0.923 -0.332 1.00 0.00 C ATOM 0 HA MET A 24 -5.217 -3.724 0.368 1.00 0.00 H new ATOM 0 HB2 MET A 24 -6.288 -1.558 2.214 1.00 0.00 H new ATOM 0 HB3 MET A 24 -4.705 -1.496 1.464 1.00 0.00 H new ATOM 0 HG2 MET A 24 -5.762 -1.572 -0.779 1.00 0.00 H new ATOM 0 HG3 MET A 24 -7.346 -1.641 -0.032 1.00 0.00 H new ATOM 0 HE1 MET A 24 -4.268 1.624 0.379 1.00 0.00 H new ATOM 0 HE2 MET A 24 -4.114 0.008 -0.352 1.00 0.00 H new ATOM 0 HE3 MET A 24 -4.714 1.371 -1.325 1.00 0.00 H new ATOM 347 N MET A 25 -3.515 -3.882 2.309 1.00 0.00 N ATOM 348 CA MET A 25 -2.612 -4.362 3.353 1.00 0.00 C ATOM 349 C MET A 25 -1.845 -3.217 3.992 1.00 0.00 C ATOM 350 O MET A 25 -1.544 -2.220 3.346 1.00 0.00 O ATOM 351 CB MET A 25 -1.616 -5.364 2.792 1.00 0.00 C ATOM 352 CG MET A 25 -0.874 -6.143 3.865 1.00 0.00 C ATOM 353 SD MET A 25 -1.962 -7.009 5.007 1.00 0.00 S ATOM 354 CE MET A 25 -1.596 -8.703 4.562 1.00 0.00 C ATOM 0 H MET A 25 -3.048 -3.511 1.482 1.00 0.00 H new ATOM 0 HA MET A 25 -3.231 -4.845 4.109 1.00 0.00 H new ATOM 0 HB2 MET A 25 -2.143 -6.064 2.144 1.00 0.00 H new ATOM 0 HB3 MET A 25 -0.892 -4.837 2.170 1.00 0.00 H new ATOM 0 HG2 MET A 25 -0.214 -6.866 3.386 1.00 0.00 H new ATOM 0 HG3 MET A 25 -0.241 -5.457 4.428 1.00 0.00 H new ATOM 0 HE1 MET A 25 -2.481 -9.319 4.717 1.00 0.00 H new ATOM 0 HE2 MET A 25 -1.302 -8.748 3.513 1.00 0.00 H new ATOM 0 HE3 MET A 25 -0.782 -9.075 5.184 1.00 0.00 H new ATOM 364 N GLN A 26 -1.516 -3.386 5.265 1.00 0.00 N ATOM 365 CA GLN A 26 -0.764 -2.383 6.013 1.00 0.00 C ATOM 366 C GLN A 26 0.733 -2.687 5.998 1.00 0.00 C ATOM 367 O GLN A 26 1.181 -3.650 6.622 1.00 0.00 O ATOM 368 CB GLN A 26 -1.265 -2.321 7.454 1.00 0.00 C ATOM 369 CG GLN A 26 -0.654 -1.193 8.266 1.00 0.00 C ATOM 370 CD GLN A 26 -1.662 -0.534 9.185 1.00 0.00 C ATOM 371 OE1 GLN A 26 -2.434 -1.211 9.864 1.00 0.00 O ATOM 372 NE2 GLN A 26 -1.669 0.794 9.204 1.00 0.00 N ATOM 0 H GLN A 26 -1.760 -4.215 5.807 1.00 0.00 H new ATOM 0 HA GLN A 26 -0.920 -1.418 5.532 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -2.349 -2.206 7.448 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -1.048 -3.269 7.946 1.00 0.00 H new ATOM 0 HG2 GLN A 26 0.174 -1.582 8.858 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -0.239 -0.445 7.590 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -1.011 1.316 8.625 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -2.332 1.292 9.798 1.00 0.00 H new ATOM 381 N CYS A 27 1.507 -1.867 5.293 1.00 0.00 N ATOM 382 CA CYS A 27 2.944 -2.060 5.217 1.00 0.00 C ATOM 383 C CYS A 27 3.577 -1.979 6.609 1.00 0.00 C ATOM 384 O CYS A 27 2.998 -1.407 7.528 1.00 0.00 O ATOM 385 CB CYS A 27 3.540 -1.001 4.292 1.00 0.00 C ATOM 386 SG CYS A 27 5.326 -1.099 4.090 1.00 0.00 S ATOM 0 H CYS A 27 1.160 -1.064 4.768 1.00 0.00 H new ATOM 0 HA CYS A 27 3.154 -3.052 4.816 1.00 0.00 H new ATOM 0 HB2 CYS A 27 3.072 -1.089 3.312 1.00 0.00 H new ATOM 0 HB3 CYS A 27 3.285 -0.015 4.679 1.00 0.00 H new ATOM 0 HG CYS A 27 5.672 -0.500 2.989 1.00 0.00 H new ATOM 391 N GLY A 28 4.763 -2.556 6.767 1.00 0.00 N ATOM 392 CA GLY A 28 5.431 -2.523 8.058 1.00 0.00 C ATOM 393 C GLY A 28 6.540 -1.490 8.102 1.00 0.00 C ATOM 394 O GLY A 28 6.997 -1.099 9.176 1.00 0.00 O ATOM 0 H GLY A 28 5.273 -3.044 6.030 1.00 0.00 H new ATOM 0 HA2 GLY A 28 4.701 -2.304 8.837 1.00 0.00 H new ATOM 0 HA3 GLY A 28 5.845 -3.507 8.277 1.00 0.00 H new ATOM 398 N LYS A 29 6.973 -1.050 6.924 1.00 0.00 N ATOM 399 CA LYS A 29 8.031 -0.058 6.812 1.00 0.00 C ATOM 400 C LYS A 29 7.448 1.352 6.865 1.00 0.00 C ATOM 401 O LYS A 29 7.823 2.156 7.718 1.00 0.00 O ATOM 402 CB LYS A 29 8.814 -0.271 5.512 1.00 0.00 C ATOM 403 CG LYS A 29 9.937 -1.287 5.657 1.00 0.00 C ATOM 404 CD LYS A 29 10.823 -1.332 4.424 1.00 0.00 C ATOM 405 CE LYS A 29 12.003 -2.269 4.617 1.00 0.00 C ATOM 406 NZ LYS A 29 13.071 -1.653 5.451 1.00 0.00 N ATOM 0 H LYS A 29 6.602 -1.369 6.029 1.00 0.00 H new ATOM 0 HA LYS A 29 8.714 -0.175 7.653 1.00 0.00 H new ATOM 0 HB2 LYS A 29 8.129 -0.603 4.732 1.00 0.00 H new ATOM 0 HB3 LYS A 29 9.232 0.681 5.185 1.00 0.00 H new ATOM 0 HG2 LYS A 29 10.541 -1.038 6.529 1.00 0.00 H new ATOM 0 HG3 LYS A 29 9.512 -2.275 5.835 1.00 0.00 H new ATOM 0 HD2 LYS A 29 10.236 -1.657 3.565 1.00 0.00 H new ATOM 0 HD3 LYS A 29 11.187 -0.329 4.200 1.00 0.00 H new ATOM 0 HE2 LYS A 29 11.661 -3.191 5.088 1.00 0.00 H new ATOM 0 HE3 LYS A 29 12.413 -2.541 3.645 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 13.858 -2.324 5.559 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 13.416 -0.787 4.990 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 12.687 -1.417 6.388 1.00 0.00 H new ATOM 420 N CYS A 30 6.520 1.641 5.961 1.00 0.00 N ATOM 421 CA CYS A 30 5.875 2.946 5.920 1.00 0.00 C ATOM 422 C CYS A 30 4.413 2.836 6.355 1.00 0.00 C ATOM 423 O CYS A 30 3.658 3.804 6.280 1.00 0.00 O ATOM 424 CB CYS A 30 5.975 3.543 4.515 1.00 0.00 C ATOM 425 SG CYS A 30 5.131 2.581 3.241 1.00 0.00 S ATOM 0 H CYS A 30 6.198 0.988 5.246 1.00 0.00 H new ATOM 0 HA CYS A 30 6.389 3.609 6.616 1.00 0.00 H new ATOM 0 HB2 CYS A 30 5.558 4.550 4.530 1.00 0.00 H new ATOM 0 HB3 CYS A 30 7.027 3.637 4.246 1.00 0.00 H new ATOM 0 HG CYS A 30 5.201 1.316 3.534 1.00 0.00 H new ATOM 430 N ASP A 31 4.022 1.641 6.801 1.00 0.00 N ATOM 431 CA ASP A 31 2.657 1.373 7.247 1.00 0.00 C ATOM 432 C ASP A 31 1.618 1.821 6.218 1.00 0.00 C ATOM 433 O ASP A 31 0.454 2.040 6.554 1.00 0.00 O ATOM 434 CB ASP A 31 2.392 2.018 8.611 1.00 0.00 C ATOM 435 CG ASP A 31 2.211 3.520 8.533 1.00 0.00 C ATOM 436 OD1 ASP A 31 1.171 3.965 8.003 1.00 0.00 O ATOM 437 OD2 ASP A 31 3.106 4.250 9.005 1.00 0.00 O ATOM 0 H ASP A 31 4.643 0.834 6.863 1.00 0.00 H new ATOM 0 HA ASP A 31 2.558 0.293 7.353 1.00 0.00 H new ATOM 0 HB2 ASP A 31 1.499 1.573 9.049 1.00 0.00 H new ATOM 0 HB3 ASP A 31 3.222 1.792 9.280 1.00 0.00 H new ATOM 442 N ARG A 32 2.045 1.933 4.965 1.00 0.00 N ATOM 443 CA ARG A 32 1.161 2.324 3.877 1.00 0.00 C ATOM 444 C ARG A 32 0.245 1.168 3.487 1.00 0.00 C ATOM 445 O ARG A 32 0.641 0.003 3.540 1.00 0.00 O ATOM 446 CB ARG A 32 1.994 2.750 2.665 1.00 0.00 C ATOM 447 CG ARG A 32 1.208 3.473 1.588 1.00 0.00 C ATOM 448 CD ARG A 32 1.732 4.891 1.388 1.00 0.00 C ATOM 449 NE ARG A 32 1.365 5.450 0.093 1.00 0.00 N ATOM 450 CZ ARG A 32 1.939 6.528 -0.435 1.00 0.00 C ATOM 451 NH1 ARG A 32 2.880 7.188 0.229 1.00 0.00 N ATOM 452 NH2 ARG A 32 1.562 6.955 -1.629 1.00 0.00 N ATOM 0 H ARG A 32 3.008 1.756 4.678 1.00 0.00 H new ATOM 0 HA ARG A 32 0.546 3.159 4.212 1.00 0.00 H new ATOM 0 HB2 ARG A 32 2.802 3.398 3.004 1.00 0.00 H new ATOM 0 HB3 ARG A 32 2.457 1.865 2.228 1.00 0.00 H new ATOM 0 HG2 ARG A 32 1.276 2.921 0.651 1.00 0.00 H new ATOM 0 HG3 ARG A 32 0.154 3.506 1.863 1.00 0.00 H new ATOM 0 HD2 ARG A 32 1.343 5.532 2.179 1.00 0.00 H new ATOM 0 HD3 ARG A 32 2.818 4.889 1.484 1.00 0.00 H new ATOM 0 HE ARG A 32 0.627 4.989 -0.438 1.00 0.00 H new ATOM 0 HH11 ARG A 32 3.170 6.870 1.154 1.00 0.00 H new ATOM 0 HH12 ARG A 32 3.313 8.013 -0.186 1.00 0.00 H new ATOM 0 HH21 ARG A 32 0.833 6.458 -2.142 1.00 0.00 H new ATOM 0 HH22 ARG A 32 2.000 7.781 -2.037 1.00 0.00 H new ATOM 466 N TRP A 33 -0.977 1.504 3.094 1.00 0.00 N ATOM 467 CA TRP A 33 -1.942 0.492 2.691 1.00 0.00 C ATOM 468 C TRP A 33 -1.811 0.161 1.205 1.00 0.00 C ATOM 469 O TRP A 33 -1.947 1.038 0.354 1.00 0.00 O ATOM 470 CB TRP A 33 -3.370 0.951 3.011 1.00 0.00 C ATOM 471 CG TRP A 33 -3.723 0.821 4.469 1.00 0.00 C ATOM 472 CD1 TRP A 33 -3.509 1.747 5.452 1.00 0.00 C ATOM 473 CD2 TRP A 33 -4.346 -0.303 5.109 1.00 0.00 C ATOM 474 NE1 TRP A 33 -3.961 1.268 6.659 1.00 0.00 N ATOM 475 CE2 TRP A 33 -4.480 0.013 6.474 1.00 0.00 C ATOM 476 CE3 TRP A 33 -4.807 -1.544 4.661 1.00 0.00 C ATOM 477 CZ2 TRP A 33 -5.051 -0.868 7.391 1.00 0.00 C ATOM 478 CZ3 TRP A 33 -5.373 -2.415 5.576 1.00 0.00 C ATOM 479 CH2 TRP A 33 -5.491 -2.073 6.924 1.00 0.00 C ATOM 0 H TRP A 33 -1.321 2.463 3.046 1.00 0.00 H new ATOM 0 HA TRP A 33 -1.730 -0.414 3.258 1.00 0.00 H new ATOM 0 HB2 TRP A 33 -3.487 1.991 2.707 1.00 0.00 H new ATOM 0 HB3 TRP A 33 -4.074 0.365 2.420 1.00 0.00 H new ATOM 0 HD1 TRP A 33 -3.052 2.714 5.302 1.00 0.00 H new ATOM 0 HE1 TRP A 33 -3.917 1.766 7.548 1.00 0.00 H new ATOM 0 HE3 TRP A 33 -4.723 -1.818 3.620 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 -5.142 -0.606 8.435 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 -5.730 -3.377 5.240 1.00 0.00 H new ATOM 0 HH2 TRP A 33 -5.939 -2.775 7.611 1.00 0.00 H new ATOM 490 N VAL A 34 -1.536 -1.102 0.894 1.00 0.00 N ATOM 491 CA VAL A 34 -1.391 -1.529 -0.493 1.00 0.00 C ATOM 492 C VAL A 34 -2.539 -2.449 -0.892 1.00 0.00 C ATOM 493 O VAL A 34 -2.992 -3.269 -0.097 1.00 0.00 O ATOM 494 CB VAL A 34 -0.058 -2.264 -0.728 1.00 0.00 C ATOM 495 CG1 VAL A 34 0.258 -2.353 -2.214 1.00 0.00 C ATOM 496 CG2 VAL A 34 1.074 -1.580 0.021 1.00 0.00 C ATOM 0 H VAL A 34 -1.410 -1.845 1.581 1.00 0.00 H new ATOM 0 HA VAL A 34 -1.406 -0.628 -1.107 1.00 0.00 H new ATOM 0 HB VAL A 34 -0.160 -3.278 -0.341 1.00 0.00 H new ATOM 0 HG11 VAL A 34 1.204 -2.876 -2.354 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -0.537 -2.898 -2.723 1.00 0.00 H new ATOM 0 HG13 VAL A 34 0.334 -1.349 -2.631 1.00 0.00 H new ATOM 0 HG21 VAL A 34 2.006 -2.116 -0.159 1.00 0.00 H new ATOM 0 HG22 VAL A 34 1.173 -0.552 -0.329 1.00 0.00 H new ATOM 0 HG23 VAL A 34 0.856 -1.580 1.089 1.00 0.00 H new ATOM 506 N HIS A 35 -3.007 -2.312 -2.125 1.00 0.00 N ATOM 507 CA HIS A 35 -4.105 -3.138 -2.611 1.00 0.00 C ATOM 508 C HIS A 35 -3.711 -4.608 -2.585 1.00 0.00 C ATOM 509 O HIS A 35 -2.735 -5.011 -3.222 1.00 0.00 O ATOM 510 CB HIS A 35 -4.496 -2.733 -4.033 1.00 0.00 C ATOM 511 CG HIS A 35 -5.768 -1.953 -4.131 1.00 0.00 C ATOM 512 ND1 HIS A 35 -5.957 -1.025 -5.127 1.00 0.00 N ATOM 513 CD2 HIS A 35 -6.874 -1.997 -3.350 1.00 0.00 C ATOM 514 CE1 HIS A 35 -7.167 -0.530 -4.933 1.00 0.00 C ATOM 515 NE2 HIS A 35 -7.761 -1.089 -3.869 1.00 0.00 N ATOM 0 H HIS A 35 -2.647 -1.641 -2.804 1.00 0.00 H new ATOM 0 HA HIS A 35 -4.962 -2.986 -1.955 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -3.688 -2.141 -4.463 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -4.590 -3.633 -4.640 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -7.028 -2.626 -2.485 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -7.620 0.229 -5.553 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -8.694 -0.879 -3.514 1.00 0.00 H new ATOM 523 N SER A 36 -4.468 -5.401 -1.841 1.00 0.00 N ATOM 524 CA SER A 36 -4.197 -6.826 -1.722 1.00 0.00 C ATOM 525 C SER A 36 -4.215 -7.528 -3.081 1.00 0.00 C ATOM 526 O SER A 36 -3.306 -8.286 -3.410 1.00 0.00 O ATOM 527 CB SER A 36 -5.197 -7.485 -0.766 1.00 0.00 C ATOM 528 OG SER A 36 -6.398 -7.831 -1.437 1.00 0.00 O ATOM 0 H SER A 36 -5.277 -5.080 -1.309 1.00 0.00 H new ATOM 0 HA SER A 36 -3.192 -6.932 -1.313 1.00 0.00 H new ATOM 0 HB2 SER A 36 -4.751 -8.379 -0.329 1.00 0.00 H new ATOM 0 HB3 SER A 36 -5.420 -6.805 0.056 1.00 0.00 H new ATOM 0 HG SER A 36 -7.017 -8.251 -0.804 1.00 0.00 H new ATOM 534 N LYS A 37 -5.254 -7.287 -3.866 1.00 0.00 N ATOM 535 CA LYS A 37 -5.376 -7.924 -5.171 1.00 0.00 C ATOM 536 C LYS A 37 -4.353 -7.373 -6.161 1.00 0.00 C ATOM 537 O LYS A 37 -3.819 -8.110 -6.988 1.00 0.00 O ATOM 538 CB LYS A 37 -6.790 -7.738 -5.716 1.00 0.00 C ATOM 539 CG LYS A 37 -7.695 -8.931 -5.469 1.00 0.00 C ATOM 540 CD LYS A 37 -9.160 -8.544 -5.569 1.00 0.00 C ATOM 541 CE LYS A 37 -10.073 -9.723 -5.266 1.00 0.00 C ATOM 542 NZ LYS A 37 -11.004 -9.442 -4.137 1.00 0.00 N ATOM 0 H LYS A 37 -6.021 -6.659 -3.626 1.00 0.00 H new ATOM 0 HA LYS A 37 -5.177 -8.988 -5.044 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -7.234 -6.854 -5.258 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -6.736 -7.549 -6.788 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -7.474 -9.714 -6.194 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -7.493 -9.345 -4.481 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -9.371 -7.732 -4.873 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -9.370 -8.168 -6.570 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -10.650 -9.971 -6.157 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -9.467 -10.596 -5.025 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -11.605 -10.273 -3.968 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -10.455 -9.231 -3.279 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -11.602 -8.625 -4.375 1.00 0.00 H new ATOM 556 N CYS A 38 -4.096 -6.075 -6.076 1.00 0.00 N ATOM 557 CA CYS A 38 -3.146 -5.425 -6.972 1.00 0.00 C ATOM 558 C CYS A 38 -1.716 -5.849 -6.667 1.00 0.00 C ATOM 559 O CYS A 38 -0.897 -5.990 -7.573 1.00 0.00 O ATOM 560 CB CYS A 38 -3.285 -3.908 -6.869 1.00 0.00 C ATOM 561 SG CYS A 38 -4.948 -3.323 -7.255 1.00 0.00 S ATOM 0 H CYS A 38 -4.531 -5.451 -5.397 1.00 0.00 H new ATOM 0 HA CYS A 38 -3.374 -5.736 -7.991 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -3.020 -3.592 -5.860 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -2.574 -3.437 -7.547 1.00 0.00 H new ATOM 0 HG CYS A 38 -5.221 -2.281 -6.527 1.00 0.00 H new ATOM 566 N GLU A 39 -1.423 -6.059 -5.389 1.00 0.00 N ATOM 567 CA GLU A 39 -0.087 -6.475 -4.979 1.00 0.00 C ATOM 568 C GLU A 39 0.078 -7.992 -5.093 1.00 0.00 C ATOM 569 O GLU A 39 0.996 -8.568 -4.511 1.00 0.00 O ATOM 570 CB GLU A 39 0.194 -6.012 -3.545 1.00 0.00 C ATOM 571 CG GLU A 39 1.612 -6.299 -3.064 1.00 0.00 C ATOM 572 CD GLU A 39 2.427 -5.034 -2.879 1.00 0.00 C ATOM 573 OE1 GLU A 39 2.540 -4.255 -3.850 1.00 0.00 O ATOM 574 OE2 GLU A 39 2.953 -4.821 -1.767 1.00 0.00 O ATOM 0 H GLU A 39 -2.088 -5.949 -4.623 1.00 0.00 H new ATOM 0 HA GLU A 39 0.635 -6.008 -5.649 1.00 0.00 H new ATOM 0 HB2 GLU A 39 0.009 -4.940 -3.478 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -0.512 -6.500 -2.872 1.00 0.00 H new ATOM 0 HG2 GLU A 39 1.569 -6.842 -2.120 1.00 0.00 H new ATOM 0 HG3 GLU A 39 2.112 -6.948 -3.783 1.00 0.00 H new ATOM 581 N ASN A 40 -0.810 -8.638 -5.848 1.00 0.00 N ATOM 582 CA ASN A 40 -0.745 -10.083 -6.034 1.00 0.00 C ATOM 583 C ASN A 40 -0.809 -10.814 -4.697 1.00 0.00 C ATOM 584 O ASN A 40 -0.162 -11.844 -4.512 1.00 0.00 O ATOM 585 CB ASN A 40 0.537 -10.460 -6.778 1.00 0.00 C ATOM 586 CG ASN A 40 0.342 -10.475 -8.281 1.00 0.00 C ATOM 587 OD1 ASN A 40 -0.784 -10.545 -8.772 1.00 0.00 O ATOM 588 ND2 ASN A 40 1.442 -10.397 -9.018 1.00 0.00 N ATOM 0 H ASN A 40 -1.580 -8.183 -6.339 1.00 0.00 H new ATOM 0 HA ASN A 40 -1.607 -10.387 -6.628 1.00 0.00 H new ATOM 0 HB2 ASN A 40 1.325 -9.752 -6.522 1.00 0.00 H new ATOM 0 HB3 ASN A 40 0.872 -11.443 -6.447 1.00 0.00 H new ATOM 0 HD21 ASN A 40 1.375 -10.393 -10.036 1.00 0.00 H new ATOM 0 HD22 ASN A 40 2.355 -10.341 -8.567 1.00 0.00 H new ATOM 595 N LEU A 41 -1.583 -10.273 -3.762 1.00 0.00 N ATOM 596 CA LEU A 41 -1.721 -10.882 -2.442 1.00 0.00 C ATOM 597 C LEU A 41 -2.766 -11.997 -2.440 1.00 0.00 C ATOM 598 O LEU A 41 -3.960 -11.725 -2.303 1.00 0.00 O ATOM 599 CB LEU A 41 -2.117 -9.834 -1.399 1.00 0.00 C ATOM 600 CG LEU A 41 -0.969 -9.045 -0.780 1.00 0.00 C ATOM 601 CD1 LEU A 41 -1.514 -7.895 0.048 1.00 0.00 C ATOM 602 CD2 LEU A 41 -0.121 -9.962 0.075 1.00 0.00 C ATOM 0 H LEU A 41 -2.123 -9.417 -3.892 1.00 0.00 H new ATOM 0 HA LEU A 41 -0.750 -11.308 -2.189 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -2.807 -9.130 -1.863 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -2.662 -10.334 -0.598 1.00 0.00 H new ATOM 0 HG LEU A 41 -0.347 -8.632 -1.574 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -0.686 -7.338 0.486 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -2.100 -7.233 -0.590 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -2.148 -8.288 0.843 1.00 0.00 H new ATOM 0 HD21 LEU A 41 0.698 -9.394 0.516 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -0.734 -10.390 0.868 1.00 0.00 H new ATOM 0 HD23 LEU A 41 0.284 -10.764 -0.542 1.00 0.00 H new ATOM 614 N SER A 42 -2.327 -13.250 -2.560 1.00 0.00 N ATOM 615 CA SER A 42 -3.265 -14.371 -2.537 1.00 0.00 C ATOM 616 C SER A 42 -4.014 -14.380 -1.206 1.00 0.00 C ATOM 617 O SER A 42 -3.486 -13.954 -0.185 1.00 0.00 O ATOM 618 CB SER A 42 -2.545 -15.711 -2.755 1.00 0.00 C ATOM 619 OG SER A 42 -1.458 -15.571 -3.658 1.00 0.00 O ATOM 0 H SER A 42 -1.347 -13.511 -2.672 1.00 0.00 H new ATOM 0 HA SER A 42 -3.975 -14.244 -3.354 1.00 0.00 H new ATOM 0 HB2 SER A 42 -2.181 -16.090 -1.800 1.00 0.00 H new ATOM 0 HB3 SER A 42 -3.250 -16.446 -3.142 1.00 0.00 H new ATOM 0 HG SER A 42 -1.017 -16.438 -3.777 1.00 0.00 H new ATOM 625 N ASP A 43 -5.251 -14.841 -1.225 1.00 0.00 N ATOM 626 CA ASP A 43 -6.060 -14.879 -0.010 1.00 0.00 C ATOM 627 C ASP A 43 -5.421 -15.753 1.058 1.00 0.00 C ATOM 628 O ASP A 43 -5.384 -15.399 2.234 1.00 0.00 O ATOM 629 CB ASP A 43 -7.479 -15.356 -0.321 1.00 0.00 C ATOM 630 CG ASP A 43 -8.522 -14.317 0.041 1.00 0.00 C ATOM 631 OD1 ASP A 43 -8.540 -13.245 -0.601 1.00 0.00 O ATOM 632 OD2 ASP A 43 -9.316 -14.571 0.970 1.00 0.00 O ATOM 0 H ASP A 43 -5.719 -15.193 -2.060 1.00 0.00 H new ATOM 0 HA ASP A 43 -6.114 -13.864 0.383 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -7.557 -15.593 -1.382 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -7.680 -16.277 0.227 1.00 0.00 H new ATOM 637 N GLU A 44 -4.909 -16.891 0.626 1.00 0.00 N ATOM 638 CA GLU A 44 -4.255 -17.837 1.516 1.00 0.00 C ATOM 639 C GLU A 44 -3.006 -17.219 2.097 1.00 0.00 C ATOM 640 O GLU A 44 -2.790 -17.218 3.308 1.00 0.00 O ATOM 641 CB GLU A 44 -3.908 -19.118 0.749 1.00 0.00 C ATOM 642 CG GLU A 44 -2.426 -19.466 0.729 1.00 0.00 C ATOM 643 CD GLU A 44 -2.182 -20.955 0.854 1.00 0.00 C ATOM 644 OE1 GLU A 44 -2.107 -21.450 1.999 1.00 0.00 O ATOM 645 OE2 GLU A 44 -2.072 -21.626 -0.192 1.00 0.00 O ATOM 0 H GLU A 44 -4.934 -17.187 -0.350 1.00 0.00 H new ATOM 0 HA GLU A 44 -4.932 -18.088 2.332 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -4.457 -19.950 1.191 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -4.257 -19.016 -0.278 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -1.983 -19.104 -0.199 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -1.923 -18.948 1.545 1.00 0.00 H new ATOM 652 N MET A 45 -2.202 -16.682 1.208 1.00 0.00 N ATOM 653 CA MET A 45 -0.971 -16.025 1.605 1.00 0.00 C ATOM 654 C MET A 45 -1.317 -14.812 2.449 1.00 0.00 C ATOM 655 O MET A 45 -0.634 -14.511 3.427 1.00 0.00 O ATOM 656 CB MET A 45 -0.127 -15.647 0.384 1.00 0.00 C ATOM 657 CG MET A 45 -0.728 -14.562 -0.484 1.00 0.00 C ATOM 658 SD MET A 45 0.311 -13.099 -0.577 1.00 0.00 S ATOM 659 CE MET A 45 0.471 -12.700 1.161 1.00 0.00 C ATOM 0 H MET A 45 -2.376 -16.686 0.203 1.00 0.00 H new ATOM 0 HA MET A 45 -0.365 -16.709 2.199 1.00 0.00 H new ATOM 0 HB2 MET A 45 0.855 -15.320 0.725 1.00 0.00 H new ATOM 0 HB3 MET A 45 0.027 -16.538 -0.225 1.00 0.00 H new ATOM 0 HG2 MET A 45 -0.890 -14.953 -1.489 1.00 0.00 H new ATOM 0 HG3 MET A 45 -1.705 -14.285 -0.089 1.00 0.00 H new ATOM 0 HE1 MET A 45 1.120 -11.832 1.277 1.00 0.00 H new ATOM 0 HE2 MET A 45 -0.512 -12.476 1.575 1.00 0.00 H new ATOM 0 HE3 MET A 45 0.903 -13.549 1.691 1.00 0.00 H new ATOM 669 N TYR A 46 -2.415 -14.145 2.086 1.00 0.00 N ATOM 670 CA TYR A 46 -2.893 -12.986 2.822 1.00 0.00 C ATOM 671 C TYR A 46 -3.422 -13.422 4.181 1.00 0.00 C ATOM 672 O TYR A 46 -3.341 -12.686 5.165 1.00 0.00 O ATOM 673 CB TYR A 46 -3.984 -12.260 2.033 1.00 0.00 C ATOM 674 CG TYR A 46 -4.273 -10.869 2.537 1.00 0.00 C ATOM 675 CD1 TYR A 46 -5.219 -10.655 3.527 1.00 0.00 C ATOM 676 CD2 TYR A 46 -3.610 -9.770 2.012 1.00 0.00 C ATOM 677 CE1 TYR A 46 -5.496 -9.382 3.984 1.00 0.00 C ATOM 678 CE2 TYR A 46 -3.882 -8.492 2.458 1.00 0.00 C ATOM 679 CZ TYR A 46 -4.826 -8.303 3.447 1.00 0.00 C ATOM 680 OH TYR A 46 -5.112 -7.030 3.888 1.00 0.00 O ATOM 0 H TYR A 46 -2.989 -14.395 1.281 1.00 0.00 H new ATOM 0 HA TYR A 46 -2.063 -12.295 2.969 1.00 0.00 H new ATOM 0 HB2 TYR A 46 -3.686 -12.203 0.986 1.00 0.00 H new ATOM 0 HB3 TYR A 46 -4.901 -12.849 2.072 1.00 0.00 H new ATOM 0 HD1 TYR A 46 -5.748 -11.497 3.948 1.00 0.00 H new ATOM 0 HD2 TYR A 46 -2.868 -9.916 1.241 1.00 0.00 H new ATOM 0 HE1 TYR A 46 -6.234 -9.232 4.758 1.00 0.00 H new ATOM 0 HE2 TYR A 46 -3.360 -7.646 2.036 1.00 0.00 H new ATOM 0 HH TYR A 46 -5.172 -6.424 3.120 1.00 0.00 H new ATOM 690 N GLU A 47 -3.966 -14.633 4.227 1.00 0.00 N ATOM 691 CA GLU A 47 -4.503 -15.182 5.463 1.00 0.00 C ATOM 692 C GLU A 47 -3.381 -15.555 6.425 1.00 0.00 C ATOM 693 O GLU A 47 -3.520 -15.422 7.641 1.00 0.00 O ATOM 694 CB GLU A 47 -5.369 -16.405 5.175 1.00 0.00 C ATOM 695 CG GLU A 47 -6.716 -16.065 4.563 1.00 0.00 C ATOM 696 CD GLU A 47 -7.863 -16.246 5.537 1.00 0.00 C ATOM 697 OE1 GLU A 47 -7.890 -15.535 6.563 1.00 0.00 O ATOM 698 OE2 GLU A 47 -8.737 -17.099 5.273 1.00 0.00 O ATOM 0 H GLU A 47 -4.046 -15.253 3.421 1.00 0.00 H new ATOM 0 HA GLU A 47 -5.120 -14.414 5.930 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -4.830 -17.071 4.500 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -5.529 -16.953 6.103 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -6.701 -15.033 4.213 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -6.883 -16.695 3.690 1.00 0.00 H new ATOM 705 N ILE A 48 -2.276 -16.045 5.873 1.00 0.00 N ATOM 706 CA ILE A 48 -1.143 -16.459 6.690 1.00 0.00 C ATOM 707 C ILE A 48 -0.631 -15.306 7.554 1.00 0.00 C ATOM 708 O ILE A 48 -0.295 -15.512 8.720 1.00 0.00 O ATOM 709 CB ILE A 48 -0.002 -17.023 5.810 1.00 0.00 C ATOM 710 CG1 ILE A 48 -0.414 -18.374 5.221 1.00 0.00 C ATOM 711 CG2 ILE A 48 1.287 -17.168 6.606 1.00 0.00 C ATOM 712 CD1 ILE A 48 -0.023 -18.551 3.771 1.00 0.00 C ATOM 0 H ILE A 48 -2.142 -16.164 4.869 1.00 0.00 H new ATOM 0 HA ILE A 48 -1.489 -17.251 7.354 1.00 0.00 H new ATOM 0 HB ILE A 48 0.181 -16.319 4.999 1.00 0.00 H new ATOM 0 HG12 ILE A 48 0.040 -19.171 5.810 1.00 0.00 H new ATOM 0 HG13 ILE A 48 -1.494 -18.486 5.313 1.00 0.00 H new ATOM 0 HG21 ILE A 48 2.070 -17.566 5.961 1.00 0.00 H new ATOM 0 HG22 ILE A 48 1.591 -16.193 6.986 1.00 0.00 H new ATOM 0 HG23 ILE A 48 1.124 -17.849 7.442 1.00 0.00 H new ATOM 0 HD11 ILE A 48 -0.348 -19.532 3.424 1.00 0.00 H new ATOM 0 HD12 ILE A 48 -0.498 -17.777 3.169 1.00 0.00 H new ATOM 0 HD13 ILE A 48 1.060 -18.472 3.674 1.00 0.00 H new ATOM 724 N LEU A 49 -0.597 -14.090 7.007 1.00 0.00 N ATOM 725 CA LEU A 49 -0.137 -12.945 7.792 1.00 0.00 C ATOM 726 C LEU A 49 -1.173 -12.597 8.845 1.00 0.00 C ATOM 727 O LEU A 49 -0.845 -12.251 9.979 1.00 0.00 O ATOM 728 CB LEU A 49 0.147 -11.706 6.928 1.00 0.00 C ATOM 729 CG LEU A 49 0.732 -11.937 5.527 1.00 0.00 C ATOM 730 CD1 LEU A 49 1.589 -13.194 5.453 1.00 0.00 C ATOM 731 CD2 LEU A 49 -0.378 -11.974 4.497 1.00 0.00 C ATOM 0 H LEU A 49 -0.875 -13.875 6.049 1.00 0.00 H new ATOM 0 HA LEU A 49 0.803 -13.237 8.261 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -0.786 -11.153 6.816 1.00 0.00 H new ATOM 0 HB3 LEU A 49 0.835 -11.063 7.478 1.00 0.00 H new ATOM 0 HG LEU A 49 1.393 -11.099 5.307 1.00 0.00 H new ATOM 0 HD11 LEU A 49 1.978 -13.310 4.441 1.00 0.00 H new ATOM 0 HD12 LEU A 49 2.420 -13.110 6.154 1.00 0.00 H new ATOM 0 HD13 LEU A 49 0.984 -14.063 5.711 1.00 0.00 H new ATOM 0 HD21 LEU A 49 0.049 -12.138 3.508 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -1.067 -12.784 4.734 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -0.916 -11.026 4.507 1.00 0.00 H new ATOM 743 N SER A 50 -2.425 -12.688 8.443 1.00 0.00 N ATOM 744 CA SER A 50 -3.551 -12.378 9.316 1.00 0.00 C ATOM 745 C SER A 50 -3.713 -13.404 10.437 1.00 0.00 C ATOM 746 O SER A 50 -4.355 -13.130 11.451 1.00 0.00 O ATOM 747 CB SER A 50 -4.842 -12.311 8.497 1.00 0.00 C ATOM 748 OG SER A 50 -4.999 -11.038 7.894 1.00 0.00 O ATOM 0 H SER A 50 -2.696 -12.978 7.503 1.00 0.00 H new ATOM 0 HA SER A 50 -3.347 -11.411 9.777 1.00 0.00 H new ATOM 0 HB2 SER A 50 -4.828 -13.082 7.727 1.00 0.00 H new ATOM 0 HB3 SER A 50 -5.696 -12.519 9.141 1.00 0.00 H new ATOM 0 HG SER A 50 -5.830 -11.022 7.375 1.00 0.00 H new ATOM 754 N ASN A 51 -3.121 -14.582 10.255 1.00 0.00 N ATOM 755 CA ASN A 51 -3.191 -15.648 11.251 1.00 0.00 C ATOM 756 C ASN A 51 -1.941 -15.647 12.126 1.00 0.00 C ATOM 757 O ASN A 51 -1.955 -16.137 13.256 1.00 0.00 O ATOM 758 CB ASN A 51 -3.339 -17.005 10.557 1.00 0.00 C ATOM 759 CG ASN A 51 -4.761 -17.530 10.599 1.00 0.00 C ATOM 760 OD1 ASN A 51 -5.135 -18.272 11.508 1.00 0.00 O ATOM 761 ND2 ASN A 51 -5.562 -17.152 9.607 1.00 0.00 N ATOM 0 H ASN A 51 -2.584 -14.823 9.422 1.00 0.00 H new ATOM 0 HA ASN A 51 -4.060 -15.472 11.885 1.00 0.00 H new ATOM 0 HB2 ASN A 51 -3.020 -16.915 9.519 1.00 0.00 H new ATOM 0 HB3 ASN A 51 -2.675 -17.727 11.033 1.00 0.00 H new ATOM 0 HD21 ASN A 51 -6.528 -17.478 9.579 1.00 0.00 H new ATOM 0 HD22 ASN A 51 -5.210 -16.536 8.874 1.00 0.00 H new ATOM 768 N LEU A 52 -0.863 -15.086 11.588 1.00 0.00 N ATOM 769 CA LEU A 52 0.402 -15.003 12.290 1.00 0.00 C ATOM 770 C LEU A 52 0.304 -14.090 13.495 1.00 0.00 C ATOM 771 O LEU A 52 -0.619 -13.285 13.622 1.00 0.00 O ATOM 772 CB LEU A 52 1.501 -14.512 11.348 1.00 0.00 C ATOM 773 CG LEU A 52 2.191 -15.613 10.539 1.00 0.00 C ATOM 774 CD1 LEU A 52 2.444 -15.155 9.113 1.00 0.00 C ATOM 775 CD2 LEU A 52 3.495 -16.032 11.202 1.00 0.00 C ATOM 0 H LEU A 52 -0.847 -14.678 10.653 1.00 0.00 H new ATOM 0 HA LEU A 52 0.654 -16.003 12.642 1.00 0.00 H new ATOM 0 HB2 LEU A 52 1.071 -13.788 10.656 1.00 0.00 H new ATOM 0 HB3 LEU A 52 2.254 -13.985 11.934 1.00 0.00 H new ATOM 0 HG LEU A 52 1.527 -16.477 10.510 1.00 0.00 H new ATOM 0 HD11 LEU A 52 2.935 -15.953 8.556 1.00 0.00 H new ATOM 0 HD12 LEU A 52 1.495 -14.910 8.636 1.00 0.00 H new ATOM 0 HD13 LEU A 52 3.084 -14.272 9.122 1.00 0.00 H new ATOM 0 HD21 LEU A 52 3.969 -16.815 10.610 1.00 0.00 H new ATOM 0 HD22 LEU A 52 4.162 -15.173 11.267 1.00 0.00 H new ATOM 0 HD23 LEU A 52 3.289 -16.408 12.204 1.00 0.00 H new ATOM 787 N PRO A 53 1.275 -14.222 14.395 1.00 0.00 N ATOM 788 CA PRO A 53 1.350 -13.440 15.622 1.00 0.00 C ATOM 789 C PRO A 53 2.011 -12.076 15.413 1.00 0.00 C ATOM 790 O PRO A 53 2.406 -11.422 16.376 1.00 0.00 O ATOM 791 CB PRO A 53 2.212 -14.339 16.501 1.00 0.00 C ATOM 792 CG PRO A 53 3.174 -14.954 15.547 1.00 0.00 C ATOM 793 CD PRO A 53 2.398 -15.167 14.275 1.00 0.00 C ATOM 0 HA PRO A 53 0.372 -13.197 16.038 1.00 0.00 H new ATOM 0 HB2 PRO A 53 2.726 -13.768 17.274 1.00 0.00 H new ATOM 0 HB3 PRO A 53 1.613 -15.095 17.008 1.00 0.00 H new ATOM 0 HG2 PRO A 53 4.031 -14.302 15.379 1.00 0.00 H new ATOM 0 HG3 PRO A 53 3.561 -15.897 15.933 1.00 0.00 H new ATOM 0 HD2 PRO A 53 3.006 -14.958 13.394 1.00 0.00 H new ATOM 0 HD3 PRO A 53 2.049 -16.196 14.185 1.00 0.00 H new ATOM 801 N GLU A 54 2.127 -11.663 14.143 1.00 0.00 N ATOM 802 CA GLU A 54 2.733 -10.381 13.766 1.00 0.00 C ATOM 803 C GLU A 54 4.248 -10.494 13.626 1.00 0.00 C ATOM 804 O GLU A 54 4.937 -9.490 13.452 1.00 0.00 O ATOM 805 CB GLU A 54 2.372 -9.261 14.748 1.00 0.00 C ATOM 806 CG GLU A 54 1.072 -8.556 14.404 1.00 0.00 C ATOM 807 CD GLU A 54 1.274 -7.093 14.063 1.00 0.00 C ATOM 808 OE1 GLU A 54 1.406 -6.279 15.002 1.00 0.00 O ATOM 809 OE2 GLU A 54 1.302 -6.760 12.860 1.00 0.00 O ATOM 0 H GLU A 54 1.802 -12.211 13.347 1.00 0.00 H new ATOM 0 HA GLU A 54 2.317 -10.119 12.793 1.00 0.00 H new ATOM 0 HB2 GLU A 54 2.296 -9.678 15.752 1.00 0.00 H new ATOM 0 HB3 GLU A 54 3.180 -8.530 14.767 1.00 0.00 H new ATOM 0 HG2 GLU A 54 0.602 -9.060 13.560 1.00 0.00 H new ATOM 0 HG3 GLU A 54 0.385 -8.637 15.246 1.00 0.00 H new ATOM 816 N SER A 55 4.767 -11.718 13.697 1.00 0.00 N ATOM 817 CA SER A 55 6.201 -11.938 13.569 1.00 0.00 C ATOM 818 C SER A 55 6.694 -11.464 12.207 1.00 0.00 C ATOM 819 O SER A 55 7.821 -10.988 12.079 1.00 0.00 O ATOM 820 CB SER A 55 6.536 -13.421 13.759 1.00 0.00 C ATOM 821 OG SER A 55 7.795 -13.595 14.394 1.00 0.00 O ATOM 0 H SER A 55 4.218 -12.566 13.842 1.00 0.00 H new ATOM 0 HA SER A 55 6.705 -11.362 14.345 1.00 0.00 H new ATOM 0 HB2 SER A 55 5.758 -13.897 14.356 1.00 0.00 H new ATOM 0 HB3 SER A 55 6.544 -13.920 12.790 1.00 0.00 H new ATOM 0 HG SER A 55 7.978 -14.552 14.502 1.00 0.00 H new ATOM 827 N VAL A 56 5.842 -11.583 11.193 1.00 0.00 N ATOM 828 CA VAL A 56 6.181 -11.157 9.864 1.00 0.00 C ATOM 829 C VAL A 56 5.963 -9.667 9.721 1.00 0.00 C ATOM 830 O VAL A 56 5.534 -8.981 10.649 1.00 0.00 O ATOM 831 CB VAL A 56 5.338 -11.875 8.785 1.00 0.00 C ATOM 832 CG1 VAL A 56 6.128 -12.018 7.491 1.00 0.00 C ATOM 833 CG2 VAL A 56 4.862 -13.233 9.274 1.00 0.00 C ATOM 0 H VAL A 56 4.905 -11.977 11.282 1.00 0.00 H new ATOM 0 HA VAL A 56 7.230 -11.411 9.713 1.00 0.00 H new ATOM 0 HB VAL A 56 4.459 -11.262 8.586 1.00 0.00 H new ATOM 0 HG11 VAL A 56 5.516 -12.526 6.745 1.00 0.00 H new ATOM 0 HG12 VAL A 56 6.404 -11.030 7.122 1.00 0.00 H new ATOM 0 HG13 VAL A 56 7.030 -12.601 7.678 1.00 0.00 H new ATOM 0 HG21 VAL A 56 4.272 -13.714 8.494 1.00 0.00 H new ATOM 0 HG22 VAL A 56 5.724 -13.856 9.514 1.00 0.00 H new ATOM 0 HG23 VAL A 56 4.248 -13.104 10.166 1.00 0.00 H new ATOM 843 N ALA A 57 6.237 -9.198 8.538 1.00 0.00 N ATOM 844 CA ALA A 57 6.070 -7.798 8.189 1.00 0.00 C ATOM 845 C ALA A 57 5.656 -7.669 6.731 1.00 0.00 C ATOM 846 O ALA A 57 6.292 -8.248 5.851 1.00 0.00 O ATOM 847 CB ALA A 57 7.358 -7.031 8.447 1.00 0.00 C ATOM 0 H ALA A 57 6.587 -9.775 7.773 1.00 0.00 H new ATOM 0 HA ALA A 57 5.285 -7.371 8.813 1.00 0.00 H new ATOM 0 HB1 ALA A 57 7.217 -5.983 8.181 1.00 0.00 H new ATOM 0 HB2 ALA A 57 7.620 -7.105 9.502 1.00 0.00 H new ATOM 0 HB3 ALA A 57 8.161 -7.454 7.843 1.00 0.00 H new ATOM 853 N TYR A 58 4.607 -6.903 6.462 1.00 0.00 N ATOM 854 CA TYR A 58 4.169 -6.713 5.092 1.00 0.00 C ATOM 855 C TYR A 58 4.760 -5.433 4.554 1.00 0.00 C ATOM 856 O TYR A 58 4.477 -4.349 5.049 1.00 0.00 O ATOM 857 CB TYR A 58 2.642 -6.695 4.983 1.00 0.00 C ATOM 858 CG TYR A 58 2.158 -6.441 3.575 1.00 0.00 C ATOM 859 CD1 TYR A 58 2.132 -5.154 3.056 1.00 0.00 C ATOM 860 CD2 TYR A 58 1.737 -7.485 2.763 1.00 0.00 C ATOM 861 CE1 TYR A 58 1.699 -4.911 1.768 1.00 0.00 C ATOM 862 CE2 TYR A 58 1.302 -7.249 1.472 1.00 0.00 C ATOM 863 CZ TYR A 58 1.284 -5.960 0.981 1.00 0.00 C ATOM 864 OH TYR A 58 0.851 -5.724 -0.304 1.00 0.00 O ATOM 0 H TYR A 58 4.053 -6.412 7.164 1.00 0.00 H new ATOM 0 HA TYR A 58 4.520 -7.555 4.495 1.00 0.00 H new ATOM 0 HB2 TYR A 58 2.246 -7.649 5.332 1.00 0.00 H new ATOM 0 HB3 TYR A 58 2.244 -5.924 5.643 1.00 0.00 H new ATOM 0 HD1 TYR A 58 2.456 -4.328 3.671 1.00 0.00 H new ATOM 0 HD2 TYR A 58 1.749 -8.495 3.145 1.00 0.00 H new ATOM 0 HE1 TYR A 58 1.686 -3.903 1.380 1.00 0.00 H new ATOM 0 HE2 TYR A 58 0.978 -8.071 0.850 1.00 0.00 H new ATOM 0 HH TYR A 58 1.400 -5.022 -0.711 1.00 0.00 H new ATOM 874 N THR A 59 5.610 -5.575 3.552 1.00 0.00 N ATOM 875 CA THR A 59 6.273 -4.433 2.957 1.00 0.00 C ATOM 876 C THR A 59 5.699 -4.135 1.576 1.00 0.00 C ATOM 877 O THR A 59 5.518 -5.035 0.757 1.00 0.00 O ATOM 878 CB THR A 59 7.796 -4.632 2.888 1.00 0.00 C ATOM 879 OG1 THR A 59 8.257 -5.570 3.855 1.00 0.00 O ATOM 880 CG2 THR A 59 8.559 -3.345 3.118 1.00 0.00 C ATOM 0 H THR A 59 5.856 -6.472 3.134 1.00 0.00 H new ATOM 0 HA THR A 59 6.087 -3.573 3.600 1.00 0.00 H new ATOM 0 HB THR A 59 7.983 -5.001 1.880 1.00 0.00 H new ATOM 0 HG1 THR A 59 9.229 -5.669 3.777 1.00 0.00 H new ATOM 0 HG21 THR A 59 9.630 -3.541 3.059 1.00 0.00 H new ATOM 0 HG22 THR A 59 8.281 -2.616 2.357 1.00 0.00 H new ATOM 0 HG23 THR A 59 8.317 -2.950 4.104 1.00 0.00 H new ATOM 888 N CYS A 60 5.387 -2.867 1.344 1.00 0.00 N ATOM 889 CA CYS A 60 4.807 -2.436 0.088 1.00 0.00 C ATOM 890 C CYS A 60 5.874 -2.406 -0.996 1.00 0.00 C ATOM 891 O CYS A 60 7.070 -2.393 -0.706 1.00 0.00 O ATOM 892 CB CYS A 60 4.156 -1.058 0.262 1.00 0.00 C ATOM 893 SG CYS A 60 5.327 0.298 0.499 1.00 0.00 S ATOM 0 H CYS A 60 5.529 -2.116 2.019 1.00 0.00 H new ATOM 0 HA CYS A 60 4.035 -3.143 -0.217 1.00 0.00 H new ATOM 0 HB2 CYS A 60 3.545 -0.845 -0.615 1.00 0.00 H new ATOM 0 HB3 CYS A 60 3.482 -1.094 1.118 1.00 0.00 H new ATOM 0 HG CYS A 60 5.012 0.961 1.572 1.00 0.00 H new ATOM 898 N VAL A 61 5.432 -2.449 -2.241 1.00 0.00 N ATOM 899 CA VAL A 61 6.338 -2.485 -3.377 1.00 0.00 C ATOM 900 C VAL A 61 7.374 -1.362 -3.349 1.00 0.00 C ATOM 901 O VAL A 61 8.542 -1.591 -3.660 1.00 0.00 O ATOM 902 CB VAL A 61 5.554 -2.426 -4.701 1.00 0.00 C ATOM 903 CG1 VAL A 61 4.579 -1.256 -4.702 1.00 0.00 C ATOM 904 CG2 VAL A 61 6.500 -2.342 -5.889 1.00 0.00 C ATOM 0 H VAL A 61 4.444 -2.460 -2.492 1.00 0.00 H new ATOM 0 HA VAL A 61 6.876 -3.430 -3.306 1.00 0.00 H new ATOM 0 HB VAL A 61 4.978 -3.347 -4.793 1.00 0.00 H new ATOM 0 HG11 VAL A 61 4.037 -1.235 -5.647 1.00 0.00 H new ATOM 0 HG12 VAL A 61 3.872 -1.371 -3.881 1.00 0.00 H new ATOM 0 HG13 VAL A 61 5.130 -0.323 -4.579 1.00 0.00 H new ATOM 0 HG21 VAL A 61 5.922 -2.301 -6.812 1.00 0.00 H new ATOM 0 HG22 VAL A 61 7.112 -1.444 -5.804 1.00 0.00 H new ATOM 0 HG23 VAL A 61 7.145 -3.220 -5.903 1.00 0.00 H new ATOM 914 N ASN A 62 6.958 -0.156 -3.001 1.00 0.00 N ATOM 915 CA ASN A 62 7.888 0.966 -2.973 1.00 0.00 C ATOM 916 C ASN A 62 8.973 0.753 -1.932 1.00 0.00 C ATOM 917 O ASN A 62 10.148 1.026 -2.178 1.00 0.00 O ATOM 918 CB ASN A 62 7.153 2.281 -2.716 1.00 0.00 C ATOM 919 CG ASN A 62 7.950 3.492 -3.170 1.00 0.00 C ATOM 920 OD1 ASN A 62 8.550 3.404 -4.353 1.00 0.00 O flip ATOM 921 ND2 ASN A 62 8.022 4.498 -2.465 1.00 0.00 N flip ATOM 0 H ASN A 62 5.999 0.072 -2.738 1.00 0.00 H new ATOM 0 HA ASN A 62 8.363 1.024 -3.952 1.00 0.00 H new ATOM 0 HB2 ASN A 62 6.195 2.265 -3.235 1.00 0.00 H new ATOM 0 HB3 ASN A 62 6.937 2.371 -1.651 1.00 0.00 H new ATOM 0 HD21 ASN A 62 7.546 4.524 -1.563 1.00 0.00 H new ATOM 0 HD22 ASN A 62 8.558 5.306 -2.782 1.00 0.00 H new ATOM 928 N CYS A 63 8.573 0.245 -0.783 1.00 0.00 N ATOM 929 CA CYS A 63 9.504 -0.035 0.294 1.00 0.00 C ATOM 930 C CYS A 63 10.408 -1.193 -0.100 1.00 0.00 C ATOM 931 O CYS A 63 11.611 -1.185 0.163 1.00 0.00 O ATOM 932 CB CYS A 63 8.739 -0.393 1.566 1.00 0.00 C ATOM 933 SG CYS A 63 8.307 1.030 2.596 1.00 0.00 S ATOM 0 H CYS A 63 7.602 0.016 -0.570 1.00 0.00 H new ATOM 0 HA CYS A 63 10.110 0.852 0.480 1.00 0.00 H new ATOM 0 HB2 CYS A 63 7.825 -0.919 1.291 1.00 0.00 H new ATOM 0 HB3 CYS A 63 9.340 -1.085 2.156 1.00 0.00 H new ATOM 0 HG CYS A 63 7.026 1.240 2.530 1.00 0.00 H new