USER MOD reduce.3.24.130724 H: found=0, std=0, add=297, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 292 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 27 CYS SG : rot 159:sc= 0.834 USER MOD Set 1.2: A 29 LYS NZ :NH3+ -136:sc= -0.528 (180deg=-4.24!) USER MOD Set 1.3: A 30 CYS SG : rot -32:sc= -1.36! USER MOD Set 1.4: A 60 CYS SG : rot -128:sc= 1.56 USER MOD Set 1.5: A 63 CYS SG : rot 101:sc= -1.15! USER MOD Single : A 24 MET CE :methyl -127:sc= -0.978 (180deg=-4.33!) USER MOD Single : A 25 MET CE :methyl -149:sc= -4.05! (180deg=-8.05!) USER MOD Single : A 26 GLN : amide:sc= 0 K(o=0,f=-0.83) USER MOD Single : A 35 HIS : no HD1:sc= -1.07 X(o=-1.1,f=-1.2) USER MOD Single : A 36 SER OG : rot 180:sc= -0.0511 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 CYS SG : rot 180:sc= -2.31 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 USER MOD Single : A 45 MET CE :methyl 171:sc= -7.52! (180deg=-7.66!) USER MOD Single : A 46 TYR OH : rot 101:sc= 0.371 USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 51 ASN : amide:sc= -1.39 K(o=-1.4,f=-2.5) USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD Single : A 58 TYR OH : rot 37:sc= -4.39! USER MOD Single : A 59 THR OG1 : rot 180:sc= 0 USER MOD Single : A 62 ASN :FLIP amide:sc= -0.0401 F(o=-0.54,f=-0.04) USER MOD ----------------------------------------------------------------- ATOM 330 N MET A 24 -6.958 -3.731 1.514 1.00 0.00 N ATOM 331 CA MET A 24 -5.558 -3.343 1.366 1.00 0.00 C ATOM 332 C MET A 24 -4.731 -3.845 2.544 1.00 0.00 C ATOM 333 O MET A 24 -5.277 -4.220 3.581 1.00 0.00 O ATOM 334 CB MET A 24 -5.436 -1.824 1.247 1.00 0.00 C ATOM 335 CG MET A 24 -6.179 -1.256 0.049 1.00 0.00 C ATOM 336 SD MET A 24 -6.214 0.546 0.034 1.00 0.00 S ATOM 337 CE MET A 24 -4.509 0.906 -0.373 1.00 0.00 C ATOM 0 HA MET A 24 -5.173 -3.800 0.454 1.00 0.00 H new ATOM 0 HB2 MET A 24 -5.820 -1.363 2.157 1.00 0.00 H new ATOM 0 HB3 MET A 24 -4.382 -1.555 1.174 1.00 0.00 H new ATOM 0 HG2 MET A 24 -5.708 -1.613 -0.867 1.00 0.00 H new ATOM 0 HG3 MET A 24 -7.201 -1.634 0.049 1.00 0.00 H new ATOM 0 HE1 MET A 24 -4.097 1.595 0.364 1.00 0.00 H new ATOM 0 HE2 MET A 24 -3.931 -0.018 -0.369 1.00 0.00 H new ATOM 0 HE3 MET A 24 -4.459 1.361 -1.362 1.00 0.00 H new ATOM 347 N MET A 25 -3.412 -3.856 2.378 1.00 0.00 N ATOM 348 CA MET A 25 -2.518 -4.317 3.434 1.00 0.00 C ATOM 349 C MET A 25 -1.722 -3.176 4.046 1.00 0.00 C ATOM 350 O MET A 25 -1.425 -2.186 3.387 1.00 0.00 O ATOM 351 CB MET A 25 -1.548 -5.351 2.899 1.00 0.00 C ATOM 352 CG MET A 25 -0.700 -5.987 3.978 1.00 0.00 C ATOM 353 SD MET A 25 -1.666 -6.960 5.143 1.00 0.00 S ATOM 354 CE MET A 25 -1.438 -8.589 4.444 1.00 0.00 C ATOM 0 H MET A 25 -2.940 -3.552 1.526 1.00 0.00 H new ATOM 0 HA MET A 25 -3.149 -4.757 4.206 1.00 0.00 H new ATOM 0 HB2 MET A 25 -2.107 -6.129 2.379 1.00 0.00 H new ATOM 0 HB3 MET A 25 -0.896 -4.881 2.163 1.00 0.00 H new ATOM 0 HG2 MET A 25 0.051 -6.626 3.514 1.00 0.00 H new ATOM 0 HG3 MET A 25 -0.165 -5.207 4.520 1.00 0.00 H new ATOM 0 HE1 MET A 25 -2.322 -9.196 4.640 1.00 0.00 H new ATOM 0 HE2 MET A 25 -1.287 -8.505 3.368 1.00 0.00 H new ATOM 0 HE3 MET A 25 -0.566 -9.061 4.897 1.00 0.00 H new ATOM 364 N GLN A 26 -1.368 -3.344 5.309 1.00 0.00 N ATOM 365 CA GLN A 26 -0.588 -2.348 6.039 1.00 0.00 C ATOM 366 C GLN A 26 0.905 -2.666 5.999 1.00 0.00 C ATOM 367 O GLN A 26 1.356 -3.627 6.623 1.00 0.00 O ATOM 368 CB GLN A 26 -1.063 -2.279 7.487 1.00 0.00 C ATOM 369 CG GLN A 26 -0.647 -1.010 8.210 1.00 0.00 C ATOM 370 CD GLN A 26 -1.253 -0.913 9.594 1.00 0.00 C ATOM 371 OE1 GLN A 26 -1.842 -1.870 10.095 1.00 0.00 O ATOM 372 NE2 GLN A 26 -1.116 0.251 10.216 1.00 0.00 N ATOM 0 H GLN A 26 -1.610 -4.169 5.858 1.00 0.00 H new ATOM 0 HA GLN A 26 -0.739 -1.383 5.556 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -2.150 -2.357 7.507 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -0.671 -3.140 8.029 1.00 0.00 H new ATOM 0 HG2 GLN A 26 0.440 -0.979 8.289 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -0.949 -0.144 7.622 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -0.619 1.017 9.761 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -1.507 0.380 11.149 1.00 0.00 H new ATOM 381 N CYS A 27 1.675 -1.854 5.281 1.00 0.00 N ATOM 382 CA CYS A 27 3.110 -2.063 5.192 1.00 0.00 C ATOM 383 C CYS A 27 3.756 -1.959 6.575 1.00 0.00 C ATOM 384 O CYS A 27 3.196 -1.354 7.485 1.00 0.00 O ATOM 385 CB CYS A 27 3.716 -1.040 4.230 1.00 0.00 C ATOM 386 SG CYS A 27 5.507 -1.137 4.072 1.00 0.00 S ATOM 0 H CYS A 27 1.329 -1.051 4.756 1.00 0.00 H new ATOM 0 HA CYS A 27 3.303 -3.065 4.809 1.00 0.00 H new ATOM 0 HB2 CYS A 27 3.269 -1.176 3.245 1.00 0.00 H new ATOM 0 HB3 CYS A 27 3.447 -0.039 4.567 1.00 0.00 H new ATOM 0 HG CYS A 27 5.876 -0.571 2.962 1.00 0.00 H new ATOM 391 N GLY A 28 4.930 -2.563 6.735 1.00 0.00 N ATOM 392 CA GLY A 28 5.612 -2.522 8.019 1.00 0.00 C ATOM 393 C GLY A 28 6.726 -1.491 8.054 1.00 0.00 C ATOM 394 O GLY A 28 7.179 -1.090 9.126 1.00 0.00 O ATOM 0 H GLY A 28 5.420 -3.078 6.003 1.00 0.00 H new ATOM 0 HA2 GLY A 28 4.889 -2.298 8.803 1.00 0.00 H new ATOM 0 HA3 GLY A 28 6.026 -3.506 8.239 1.00 0.00 H new ATOM 398 N LYS A 29 7.164 -1.063 6.876 1.00 0.00 N ATOM 399 CA LYS A 29 8.225 -0.074 6.759 1.00 0.00 C ATOM 400 C LYS A 29 7.654 1.343 6.808 1.00 0.00 C ATOM 401 O LYS A 29 8.061 2.156 7.638 1.00 0.00 O ATOM 402 CB LYS A 29 8.983 -0.277 5.445 1.00 0.00 C ATOM 403 CG LYS A 29 10.486 -0.433 5.621 1.00 0.00 C ATOM 404 CD LYS A 29 11.073 -1.444 4.642 1.00 0.00 C ATOM 405 CE LYS A 29 12.085 -0.801 3.703 1.00 0.00 C ATOM 406 NZ LYS A 29 11.569 0.458 3.103 1.00 0.00 N ATOM 0 H LYS A 29 6.796 -1.389 5.982 1.00 0.00 H new ATOM 0 HA LYS A 29 8.908 -0.203 7.598 1.00 0.00 H new ATOM 0 HB2 LYS A 29 8.592 -1.162 4.944 1.00 0.00 H new ATOM 0 HB3 LYS A 29 8.790 0.572 4.790 1.00 0.00 H new ATOM 0 HG2 LYS A 29 10.970 0.533 5.478 1.00 0.00 H new ATOM 0 HG3 LYS A 29 10.701 -0.750 6.642 1.00 0.00 H new ATOM 0 HD2 LYS A 29 11.553 -2.250 5.197 1.00 0.00 H new ATOM 0 HD3 LYS A 29 10.270 -1.893 4.058 1.00 0.00 H new ATOM 0 HE2 LYS A 29 13.004 -0.591 4.250 1.00 0.00 H new ATOM 0 HE3 LYS A 29 12.339 -1.503 2.909 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 11.795 0.477 2.088 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 10.538 0.506 3.229 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 12.013 1.273 3.572 1.00 0.00 H new ATOM 420 N CYS A 30 6.709 1.633 5.919 1.00 0.00 N ATOM 421 CA CYS A 30 6.086 2.950 5.868 1.00 0.00 C ATOM 422 C CYS A 30 4.632 2.886 6.341 1.00 0.00 C ATOM 423 O CYS A 30 3.944 3.904 6.407 1.00 0.00 O ATOM 424 CB CYS A 30 6.164 3.519 4.449 1.00 0.00 C ATOM 425 SG CYS A 30 5.342 2.508 3.202 1.00 0.00 S ATOM 0 H CYS A 30 6.358 0.973 5.224 1.00 0.00 H new ATOM 0 HA CYS A 30 6.631 3.612 6.541 1.00 0.00 H new ATOM 0 HB2 CYS A 30 5.720 4.515 4.444 1.00 0.00 H new ATOM 0 HB3 CYS A 30 7.212 3.636 4.173 1.00 0.00 H new ATOM 0 HG CYS A 30 5.422 1.255 3.538 1.00 0.00 H new ATOM 430 N ASP A 31 4.174 1.681 6.673 1.00 0.00 N ATOM 431 CA ASP A 31 2.811 1.478 7.145 1.00 0.00 C ATOM 432 C ASP A 31 1.780 1.860 6.085 1.00 0.00 C ATOM 433 O ASP A 31 0.598 2.024 6.389 1.00 0.00 O ATOM 434 CB ASP A 31 2.567 2.269 8.433 1.00 0.00 C ATOM 435 CG ASP A 31 3.452 1.803 9.574 1.00 0.00 C ATOM 436 OD1 ASP A 31 4.685 1.747 9.381 1.00 0.00 O ATOM 437 OD2 ASP A 31 2.914 1.495 10.658 1.00 0.00 O ATOM 0 H ASP A 31 4.732 0.828 6.623 1.00 0.00 H new ATOM 0 HA ASP A 31 2.692 0.415 7.353 1.00 0.00 H new ATOM 0 HB2 ASP A 31 2.747 3.328 8.246 1.00 0.00 H new ATOM 0 HB3 ASP A 31 1.521 2.170 8.724 1.00 0.00 H new ATOM 442 N ARG A 32 2.227 1.994 4.839 1.00 0.00 N ATOM 443 CA ARG A 32 1.332 2.351 3.745 1.00 0.00 C ATOM 444 C ARG A 32 0.438 1.181 3.378 1.00 0.00 C ATOM 445 O ARG A 32 0.843 0.021 3.452 1.00 0.00 O ATOM 446 CB ARG A 32 2.131 2.800 2.522 1.00 0.00 C ATOM 447 CG ARG A 32 1.407 3.815 1.653 1.00 0.00 C ATOM 448 CD ARG A 32 2.102 5.166 1.699 1.00 0.00 C ATOM 449 NE ARG A 32 1.992 5.891 0.438 1.00 0.00 N ATOM 450 CZ ARG A 32 0.966 6.674 0.119 1.00 0.00 C ATOM 451 NH1 ARG A 32 -0.063 6.803 0.947 1.00 0.00 N ATOM 452 NH2 ARG A 32 0.966 7.322 -1.037 1.00 0.00 N ATOM 0 H ARG A 32 3.200 1.861 4.564 1.00 0.00 H new ATOM 0 HA ARG A 32 0.705 3.178 4.079 1.00 0.00 H new ATOM 0 HB2 ARG A 32 3.076 3.229 2.855 1.00 0.00 H new ATOM 0 HB3 ARG A 32 2.374 1.926 1.918 1.00 0.00 H new ATOM 0 HG2 ARG A 32 1.369 3.457 0.624 1.00 0.00 H new ATOM 0 HG3 ARG A 32 0.377 3.920 1.992 1.00 0.00 H new ATOM 0 HD2 ARG A 32 1.670 5.767 2.499 1.00 0.00 H new ATOM 0 HD3 ARG A 32 3.155 5.022 1.942 1.00 0.00 H new ATOM 0 HE ARG A 32 2.748 5.791 -0.240 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -0.070 6.300 1.834 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -0.847 7.405 0.696 1.00 0.00 H new ATOM 0 HH21 ARG A 32 1.752 7.219 -1.679 1.00 0.00 H new ATOM 0 HH22 ARG A 32 0.180 7.923 -1.285 1.00 0.00 H new ATOM 466 N TRP A 33 -0.786 1.499 2.991 1.00 0.00 N ATOM 467 CA TRP A 33 -1.747 0.478 2.620 1.00 0.00 C ATOM 468 C TRP A 33 -1.613 0.097 1.146 1.00 0.00 C ATOM 469 O TRP A 33 -1.729 0.949 0.267 1.00 0.00 O ATOM 470 CB TRP A 33 -3.169 0.955 2.920 1.00 0.00 C ATOM 471 CG TRP A 33 -3.500 0.950 4.384 1.00 0.00 C ATOM 472 CD1 TRP A 33 -3.239 1.942 5.287 1.00 0.00 C ATOM 473 CD2 TRP A 33 -4.150 -0.097 5.115 1.00 0.00 C ATOM 474 NE1 TRP A 33 -3.686 1.575 6.535 1.00 0.00 N ATOM 475 CE2 TRP A 33 -4.250 0.328 6.455 1.00 0.00 C ATOM 476 CE3 TRP A 33 -4.659 -1.352 4.770 1.00 0.00 C ATOM 477 CZ2 TRP A 33 -4.837 -0.460 7.443 1.00 0.00 C ATOM 478 CZ3 TRP A 33 -5.241 -2.130 5.756 1.00 0.00 C ATOM 479 CH2 TRP A 33 -5.325 -1.680 7.076 1.00 0.00 C ATOM 0 H TRP A 33 -1.136 2.455 2.926 1.00 0.00 H new ATOM 0 HA TRP A 33 -1.539 -0.411 3.215 1.00 0.00 H new ATOM 0 HB2 TRP A 33 -3.296 1.965 2.529 1.00 0.00 H new ATOM 0 HB3 TRP A 33 -3.878 0.317 2.392 1.00 0.00 H new ATOM 0 HD1 TRP A 33 -2.753 2.878 5.055 1.00 0.00 H new ATOM 0 HE1 TRP A 33 -3.610 2.139 7.382 1.00 0.00 H new ATOM 0 HE3 TRP A 33 -4.599 -1.708 3.752 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 -4.903 -0.117 8.465 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 -5.637 -3.102 5.500 1.00 0.00 H new ATOM 0 HH2 TRP A 33 -5.786 -2.311 7.821 1.00 0.00 H new ATOM 490 N VAL A 34 -1.370 -1.186 0.879 1.00 0.00 N ATOM 491 CA VAL A 34 -1.229 -1.662 -0.495 1.00 0.00 C ATOM 492 C VAL A 34 -2.409 -2.551 -0.873 1.00 0.00 C ATOM 493 O VAL A 34 -2.972 -3.246 -0.031 1.00 0.00 O ATOM 494 CB VAL A 34 0.073 -2.462 -0.696 1.00 0.00 C ATOM 495 CG1 VAL A 34 0.333 -2.717 -2.174 1.00 0.00 C ATOM 496 CG2 VAL A 34 1.256 -1.749 -0.059 1.00 0.00 C ATOM 0 H VAL A 34 -1.267 -1.909 1.591 1.00 0.00 H new ATOM 0 HA VAL A 34 -1.200 -0.780 -1.134 1.00 0.00 H new ATOM 0 HB VAL A 34 -0.049 -3.425 -0.201 1.00 0.00 H new ATOM 0 HG11 VAL A 34 1.257 -3.283 -2.288 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -0.495 -3.286 -2.596 1.00 0.00 H new ATOM 0 HG13 VAL A 34 0.423 -1.765 -2.697 1.00 0.00 H new ATOM 0 HG21 VAL A 34 2.162 -2.335 -0.216 1.00 0.00 H new ATOM 0 HG22 VAL A 34 1.377 -0.766 -0.514 1.00 0.00 H new ATOM 0 HG23 VAL A 34 1.079 -1.634 1.010 1.00 0.00 H new ATOM 506 N HIS A 35 -2.785 -2.515 -2.141 1.00 0.00 N ATOM 507 CA HIS A 35 -3.901 -3.303 -2.632 1.00 0.00 C ATOM 508 C HIS A 35 -3.645 -4.790 -2.446 1.00 0.00 C ATOM 509 O HIS A 35 -2.685 -5.337 -2.990 1.00 0.00 O ATOM 510 CB HIS A 35 -4.112 -3.004 -4.111 1.00 0.00 C ATOM 511 CG HIS A 35 -5.402 -2.332 -4.427 1.00 0.00 C ATOM 512 ND1 HIS A 35 -5.487 -1.446 -5.467 1.00 0.00 N ATOM 513 CD2 HIS A 35 -6.610 -2.429 -3.820 1.00 0.00 C ATOM 514 CE1 HIS A 35 -6.734 -1.020 -5.472 1.00 0.00 C ATOM 515 NE2 HIS A 35 -7.455 -1.587 -4.495 1.00 0.00 N ATOM 0 H HIS A 35 -2.329 -1.944 -2.853 1.00 0.00 H new ATOM 0 HA HIS A 35 -4.792 -3.036 -2.063 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -3.294 -2.375 -4.462 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -4.058 -3.939 -4.669 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -6.858 -3.048 -2.971 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -7.127 -0.302 -6.177 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -8.441 -1.424 -4.293 1.00 0.00 H new ATOM 523 N SER A 36 -4.515 -5.441 -1.689 1.00 0.00 N ATOM 524 CA SER A 36 -4.389 -6.869 -1.449 1.00 0.00 C ATOM 525 C SER A 36 -4.472 -7.651 -2.757 1.00 0.00 C ATOM 526 O SER A 36 -3.684 -8.558 -3.008 1.00 0.00 O ATOM 527 CB SER A 36 -5.449 -7.348 -0.442 1.00 0.00 C ATOM 528 OG SER A 36 -6.739 -7.484 -1.032 1.00 0.00 O ATOM 0 H SER A 36 -5.315 -5.003 -1.231 1.00 0.00 H new ATOM 0 HA SER A 36 -3.407 -7.057 -1.014 1.00 0.00 H new ATOM 0 HB2 SER A 36 -5.141 -8.306 -0.024 1.00 0.00 H new ATOM 0 HB3 SER A 36 -5.504 -6.642 0.386 1.00 0.00 H new ATOM 0 HG SER A 36 -7.377 -7.792 -0.355 1.00 0.00 H new ATOM 534 N LYS A 37 -5.451 -7.306 -3.579 1.00 0.00 N ATOM 535 CA LYS A 37 -5.660 -7.990 -4.847 1.00 0.00 C ATOM 536 C LYS A 37 -4.718 -7.484 -5.934 1.00 0.00 C ATOM 537 O LYS A 37 -4.118 -8.274 -6.662 1.00 0.00 O ATOM 538 CB LYS A 37 -7.114 -7.832 -5.287 1.00 0.00 C ATOM 539 CG LYS A 37 -7.651 -9.033 -6.046 1.00 0.00 C ATOM 540 CD LYS A 37 -8.343 -10.023 -5.120 1.00 0.00 C ATOM 541 CE LYS A 37 -9.534 -9.393 -4.417 1.00 0.00 C ATOM 542 NZ LYS A 37 -10.494 -10.418 -3.916 1.00 0.00 N ATOM 0 H LYS A 37 -6.115 -6.555 -3.391 1.00 0.00 H new ATOM 0 HA LYS A 37 -5.438 -9.046 -4.695 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -7.735 -7.661 -4.408 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -7.201 -6.946 -5.916 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -8.353 -8.697 -6.809 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -6.832 -9.531 -6.564 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -8.675 -10.888 -5.694 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -7.632 -10.386 -4.378 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -9.183 -8.787 -3.582 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -10.047 -8.721 -5.105 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -11.291 -9.946 -3.443 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -10.850 -10.981 -4.715 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -10.012 -11.044 -3.239 1.00 0.00 H new ATOM 556 N CYS A 38 -4.600 -6.168 -6.052 1.00 0.00 N ATOM 557 CA CYS A 38 -3.740 -5.579 -7.069 1.00 0.00 C ATOM 558 C CYS A 38 -2.271 -5.953 -6.838 1.00 0.00 C ATOM 559 O CYS A 38 -1.532 -6.192 -7.792 1.00 0.00 O ATOM 560 CB CYS A 38 -3.948 -4.052 -7.124 1.00 0.00 C ATOM 561 SG CYS A 38 -2.480 -3.037 -6.822 1.00 0.00 S ATOM 0 H CYS A 38 -5.085 -5.493 -5.461 1.00 0.00 H new ATOM 0 HA CYS A 38 -4.018 -5.987 -8.041 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -4.347 -3.795 -8.105 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -4.708 -3.783 -6.391 1.00 0.00 H new ATOM 0 HG CYS A 38 -2.799 -1.779 -6.900 1.00 0.00 H new ATOM 566 N GLU A 39 -1.856 -6.030 -5.572 1.00 0.00 N ATOM 567 CA GLU A 39 -0.478 -6.399 -5.246 1.00 0.00 C ATOM 568 C GLU A 39 -0.239 -7.901 -5.462 1.00 0.00 C ATOM 569 O GLU A 39 0.802 -8.431 -5.079 1.00 0.00 O ATOM 570 CB GLU A 39 -0.148 -6.011 -3.795 1.00 0.00 C ATOM 571 CG GLU A 39 1.288 -6.310 -3.380 1.00 0.00 C ATOM 572 CD GLU A 39 2.280 -5.292 -3.909 1.00 0.00 C ATOM 573 OE1 GLU A 39 1.906 -4.106 -4.027 1.00 0.00 O ATOM 574 OE2 GLU A 39 3.430 -5.680 -4.201 1.00 0.00 O ATOM 0 H GLU A 39 -2.448 -5.844 -4.763 1.00 0.00 H new ATOM 0 HA GLU A 39 0.183 -5.851 -5.917 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -0.338 -4.946 -3.663 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -0.826 -6.541 -3.126 1.00 0.00 H new ATOM 0 HG2 GLU A 39 1.348 -6.337 -2.292 1.00 0.00 H new ATOM 0 HG3 GLU A 39 1.566 -7.301 -3.739 1.00 0.00 H new ATOM 581 N ASN A 40 -1.201 -8.585 -6.086 1.00 0.00 N ATOM 582 CA ASN A 40 -1.075 -10.017 -6.355 1.00 0.00 C ATOM 583 C ASN A 40 -1.011 -10.832 -5.063 1.00 0.00 C ATOM 584 O ASN A 40 -0.421 -11.912 -5.030 1.00 0.00 O ATOM 585 CB ASN A 40 0.173 -10.289 -7.202 1.00 0.00 C ATOM 586 CG ASN A 40 -0.064 -10.033 -8.677 1.00 0.00 C ATOM 587 OD1 ASN A 40 0.178 -8.934 -9.175 1.00 0.00 O ATOM 588 ND2 ASN A 40 -0.541 -11.050 -9.383 1.00 0.00 N ATOM 0 H ASN A 40 -2.073 -8.170 -6.413 1.00 0.00 H new ATOM 0 HA ASN A 40 -1.964 -10.327 -6.905 1.00 0.00 H new ATOM 0 HB2 ASN A 40 0.990 -9.658 -6.853 1.00 0.00 H new ATOM 0 HB3 ASN A 40 0.486 -11.323 -7.061 1.00 0.00 H new ATOM 0 HD21 ASN A 40 -0.722 -10.938 -10.381 1.00 0.00 H new ATOM 0 HD22 ASN A 40 -0.727 -11.944 -8.928 1.00 0.00 H new ATOM 595 N LEU A 41 -1.627 -10.314 -4.004 1.00 0.00 N ATOM 596 CA LEU A 41 -1.642 -11.001 -2.714 1.00 0.00 C ATOM 597 C LEU A 41 -2.754 -12.047 -2.656 1.00 0.00 C ATOM 598 O LEU A 41 -3.929 -11.700 -2.546 1.00 0.00 O ATOM 599 CB LEU A 41 -1.849 -10.000 -1.576 1.00 0.00 C ATOM 600 CG LEU A 41 -0.599 -9.277 -1.092 1.00 0.00 C ATOM 601 CD1 LEU A 41 -0.964 -7.909 -0.554 1.00 0.00 C ATOM 602 CD2 LEU A 41 0.091 -10.095 -0.021 1.00 0.00 C ATOM 0 H LEU A 41 -2.122 -9.422 -4.013 1.00 0.00 H new ATOM 0 HA LEU A 41 -0.678 -11.498 -2.600 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -2.574 -9.254 -1.901 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -2.291 -10.527 -0.730 1.00 0.00 H new ATOM 0 HG LEU A 41 0.084 -9.151 -1.932 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -0.063 -7.401 -0.211 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -1.434 -7.321 -1.343 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -1.658 -8.019 0.279 1.00 0.00 H new ATOM 0 HD21 LEU A 41 0.984 -9.570 0.319 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -0.587 -10.240 0.820 1.00 0.00 H new ATOM 0 HD23 LEU A 41 0.374 -11.065 -0.430 1.00 0.00 H new ATOM 614 N SER A 42 -2.385 -13.327 -2.708 1.00 0.00 N ATOM 615 CA SER A 42 -3.378 -14.397 -2.634 1.00 0.00 C ATOM 616 C SER A 42 -4.085 -14.343 -1.282 1.00 0.00 C ATOM 617 O SER A 42 -3.503 -13.923 -0.287 1.00 0.00 O ATOM 618 CB SER A 42 -2.733 -15.777 -2.856 1.00 0.00 C ATOM 619 OG SER A 42 -2.675 -16.105 -4.233 1.00 0.00 O ATOM 0 H SER A 42 -1.420 -13.645 -2.800 1.00 0.00 H new ATOM 0 HA SER A 42 -4.109 -14.249 -3.429 1.00 0.00 H new ATOM 0 HB2 SER A 42 -1.727 -15.782 -2.437 1.00 0.00 H new ATOM 0 HB3 SER A 42 -3.304 -16.537 -2.323 1.00 0.00 H new ATOM 0 HG SER A 42 -2.259 -16.986 -4.342 1.00 0.00 H new ATOM 625 N ASP A 43 -5.345 -14.744 -1.249 1.00 0.00 N ATOM 626 CA ASP A 43 -6.115 -14.717 -0.009 1.00 0.00 C ATOM 627 C ASP A 43 -5.485 -15.595 1.058 1.00 0.00 C ATOM 628 O ASP A 43 -5.407 -15.222 2.228 1.00 0.00 O ATOM 629 CB ASP A 43 -7.560 -15.139 -0.270 1.00 0.00 C ATOM 630 CG ASP A 43 -8.471 -13.950 -0.501 1.00 0.00 C ATOM 631 OD1 ASP A 43 -7.960 -12.875 -0.883 1.00 0.00 O ATOM 632 OD2 ASP A 43 -9.695 -14.092 -0.300 1.00 0.00 O ATOM 0 H ASP A 43 -5.857 -15.091 -2.060 1.00 0.00 H new ATOM 0 HA ASP A 43 -6.111 -13.693 0.364 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -7.594 -15.795 -1.140 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -7.927 -15.716 0.579 1.00 0.00 H new ATOM 637 N GLU A 44 -5.035 -16.758 0.637 1.00 0.00 N ATOM 638 CA GLU A 44 -4.400 -17.715 1.527 1.00 0.00 C ATOM 639 C GLU A 44 -3.109 -17.145 2.060 1.00 0.00 C ATOM 640 O GLU A 44 -2.860 -17.123 3.263 1.00 0.00 O ATOM 641 CB GLU A 44 -4.138 -19.032 0.781 1.00 0.00 C ATOM 642 CG GLU A 44 -2.675 -19.457 0.740 1.00 0.00 C ATOM 643 CD GLU A 44 -2.501 -20.948 0.943 1.00 0.00 C ATOM 644 OE1 GLU A 44 -3.341 -21.717 0.435 1.00 0.00 O ATOM 645 OE2 GLU A 44 -1.525 -21.348 1.614 1.00 0.00 O ATOM 0 H GLU A 44 -5.098 -17.070 -0.332 1.00 0.00 H new ATOM 0 HA GLU A 44 -5.065 -17.917 2.367 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -4.720 -19.824 1.253 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -4.503 -18.934 -0.241 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -2.243 -19.171 -0.219 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -2.122 -18.921 1.511 1.00 0.00 H new ATOM 652 N MET A 45 -2.310 -16.662 1.137 1.00 0.00 N ATOM 653 CA MET A 45 -1.038 -16.060 1.484 1.00 0.00 C ATOM 654 C MET A 45 -1.300 -14.811 2.312 1.00 0.00 C ATOM 655 O MET A 45 -0.566 -14.512 3.252 1.00 0.00 O ATOM 656 CB MET A 45 -0.215 -15.751 0.229 1.00 0.00 C ATOM 657 CG MET A 45 -0.775 -14.631 -0.625 1.00 0.00 C ATOM 658 SD MET A 45 0.347 -13.239 -0.772 1.00 0.00 S ATOM 659 CE MET A 45 0.665 -12.914 0.957 1.00 0.00 C ATOM 0 H MET A 45 -2.516 -16.673 0.138 1.00 0.00 H new ATOM 0 HA MET A 45 -0.448 -16.759 2.076 1.00 0.00 H new ATOM 0 HB2 MET A 45 0.800 -15.490 0.530 1.00 0.00 H new ATOM 0 HB3 MET A 45 -0.146 -16.654 -0.377 1.00 0.00 H new ATOM 0 HG2 MET A 45 -1.000 -15.017 -1.619 1.00 0.00 H new ATOM 0 HG3 MET A 45 -1.716 -14.289 -0.195 1.00 0.00 H new ATOM 0 HE1 MET A 45 1.467 -12.182 1.048 1.00 0.00 H new ATOM 0 HE2 MET A 45 -0.238 -12.523 1.426 1.00 0.00 H new ATOM 0 HE3 MET A 45 0.960 -13.839 1.453 1.00 0.00 H new ATOM 669 N TYR A 46 -2.391 -14.116 1.980 1.00 0.00 N ATOM 670 CA TYR A 46 -2.800 -12.926 2.714 1.00 0.00 C ATOM 671 C TYR A 46 -3.304 -13.321 4.097 1.00 0.00 C ATOM 672 O TYR A 46 -3.150 -12.581 5.067 1.00 0.00 O ATOM 673 CB TYR A 46 -3.899 -12.175 1.960 1.00 0.00 C ATOM 674 CG TYR A 46 -4.117 -10.769 2.464 1.00 0.00 C ATOM 675 CD1 TYR A 46 -5.007 -10.512 3.498 1.00 0.00 C ATOM 676 CD2 TYR A 46 -3.434 -9.700 1.903 1.00 0.00 C ATOM 677 CE1 TYR A 46 -5.208 -9.224 3.962 1.00 0.00 C ATOM 678 CE2 TYR A 46 -3.630 -8.413 2.359 1.00 0.00 C ATOM 679 CZ TYR A 46 -4.517 -8.178 3.389 1.00 0.00 C ATOM 680 OH TYR A 46 -4.716 -6.894 3.845 1.00 0.00 O ATOM 0 H TYR A 46 -3.006 -14.362 1.204 1.00 0.00 H new ATOM 0 HA TYR A 46 -1.937 -12.268 2.814 1.00 0.00 H new ATOM 0 HB2 TYR A 46 -3.643 -12.138 0.901 1.00 0.00 H new ATOM 0 HB3 TYR A 46 -4.832 -12.732 2.043 1.00 0.00 H new ATOM 0 HD1 TYR A 46 -5.551 -11.330 3.947 1.00 0.00 H new ATOM 0 HD2 TYR A 46 -2.738 -9.878 1.097 1.00 0.00 H new ATOM 0 HE1 TYR A 46 -5.902 -9.039 4.768 1.00 0.00 H new ATOM 0 HE2 TYR A 46 -3.091 -7.592 1.911 1.00 0.00 H new ATOM 0 HH TYR A 46 -3.981 -6.641 4.441 1.00 0.00 H new ATOM 690 N GLU A 47 -3.912 -14.502 4.166 1.00 0.00 N ATOM 691 CA GLU A 47 -4.449 -15.025 5.416 1.00 0.00 C ATOM 692 C GLU A 47 -3.326 -15.434 6.360 1.00 0.00 C ATOM 693 O GLU A 47 -3.437 -15.282 7.575 1.00 0.00 O ATOM 694 CB GLU A 47 -5.361 -16.219 5.143 1.00 0.00 C ATOM 695 CG GLU A 47 -6.715 -15.825 4.584 1.00 0.00 C ATOM 696 CD GLU A 47 -7.865 -16.301 5.451 1.00 0.00 C ATOM 697 OE1 GLU A 47 -8.224 -17.494 5.360 1.00 0.00 O ATOM 698 OE2 GLU A 47 -8.404 -15.484 6.226 1.00 0.00 O ATOM 0 H GLU A 47 -4.045 -15.118 3.364 1.00 0.00 H new ATOM 0 HA GLU A 47 -5.030 -14.235 5.892 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -4.868 -16.891 4.441 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -5.506 -16.776 6.069 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -6.762 -14.740 4.487 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -6.825 -16.239 3.582 1.00 0.00 H new ATOM 705 N ILE A 48 -2.254 -15.971 5.794 1.00 0.00 N ATOM 706 CA ILE A 48 -1.123 -16.419 6.599 1.00 0.00 C ATOM 707 C ILE A 48 -0.555 -15.272 7.438 1.00 0.00 C ATOM 708 O ILE A 48 -0.226 -15.471 8.608 1.00 0.00 O ATOM 709 CB ILE A 48 -0.021 -17.046 5.711 1.00 0.00 C ATOM 710 CG1 ILE A 48 -0.510 -18.380 5.139 1.00 0.00 C ATOM 711 CG2 ILE A 48 1.271 -17.254 6.493 1.00 0.00 C ATOM 712 CD1 ILE A 48 -0.163 -18.576 3.681 1.00 0.00 C ATOM 0 H ILE A 48 -2.142 -16.107 4.789 1.00 0.00 H new ATOM 0 HA ILE A 48 -1.486 -17.188 7.281 1.00 0.00 H new ATOM 0 HB ILE A 48 0.189 -16.356 4.894 1.00 0.00 H new ATOM 0 HG12 ILE A 48 -0.078 -19.195 5.720 1.00 0.00 H new ATOM 0 HG13 ILE A 48 -1.592 -18.442 5.258 1.00 0.00 H new ATOM 0 HG21 ILE A 48 2.024 -17.696 5.840 1.00 0.00 H new ATOM 0 HG22 ILE A 48 1.630 -16.294 6.864 1.00 0.00 H new ATOM 0 HG23 ILE A 48 1.084 -17.921 7.334 1.00 0.00 H new ATOM 0 HD11 ILE A 48 -0.540 -19.541 3.344 1.00 0.00 H new ATOM 0 HD12 ILE A 48 -0.618 -17.782 3.089 1.00 0.00 H new ATOM 0 HD13 ILE A 48 0.920 -18.546 3.557 1.00 0.00 H new ATOM 724 N LEU A 49 -0.464 -14.069 6.867 1.00 0.00 N ATOM 725 CA LEU A 49 0.047 -12.929 7.630 1.00 0.00 C ATOM 726 C LEU A 49 -0.964 -12.512 8.683 1.00 0.00 C ATOM 727 O LEU A 49 -0.614 -12.212 9.823 1.00 0.00 O ATOM 728 CB LEU A 49 0.381 -11.718 6.743 1.00 0.00 C ATOM 729 CG LEU A 49 0.919 -12.002 5.334 1.00 0.00 C ATOM 730 CD1 LEU A 49 1.709 -13.302 5.276 1.00 0.00 C ATOM 731 CD2 LEU A 49 -0.223 -12.022 4.339 1.00 0.00 C ATOM 0 H LEU A 49 -0.730 -13.861 5.904 1.00 0.00 H new ATOM 0 HA LEU A 49 0.974 -13.258 8.100 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -0.521 -11.114 6.644 1.00 0.00 H new ATOM 0 HB3 LEU A 49 1.117 -11.109 7.268 1.00 0.00 H new ATOM 0 HG LEU A 49 1.608 -11.199 5.071 1.00 0.00 H new ATOM 0 HD11 LEU A 49 2.071 -13.463 4.260 1.00 0.00 H new ATOM 0 HD12 LEU A 49 2.557 -13.243 5.958 1.00 0.00 H new ATOM 0 HD13 LEU A 49 1.066 -14.132 5.568 1.00 0.00 H new ATOM 0 HD21 LEU A 49 0.167 -12.224 3.341 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -0.933 -12.801 4.616 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -0.726 -11.055 4.343 1.00 0.00 H new ATOM 743 N SER A 50 -2.217 -12.493 8.272 1.00 0.00 N ATOM 744 CA SER A 50 -3.325 -12.108 9.144 1.00 0.00 C ATOM 745 C SER A 50 -3.573 -13.145 10.236 1.00 0.00 C ATOM 746 O SER A 50 -4.251 -12.868 11.228 1.00 0.00 O ATOM 747 CB SER A 50 -4.601 -11.900 8.321 1.00 0.00 C ATOM 748 OG SER A 50 -4.871 -10.521 8.136 1.00 0.00 O ATOM 0 H SER A 50 -2.502 -12.743 7.325 1.00 0.00 H new ATOM 0 HA SER A 50 -3.050 -11.171 9.629 1.00 0.00 H new ATOM 0 HB2 SER A 50 -4.495 -12.386 7.351 1.00 0.00 H new ATOM 0 HB3 SER A 50 -5.443 -12.374 8.825 1.00 0.00 H new ATOM 0 HG SER A 50 -5.689 -10.416 7.607 1.00 0.00 H new ATOM 754 N ASN A 51 -3.010 -14.336 10.058 1.00 0.00 N ATOM 755 CA ASN A 51 -3.153 -15.413 11.031 1.00 0.00 C ATOM 756 C ASN A 51 -1.925 -15.479 11.929 1.00 0.00 C ATOM 757 O ASN A 51 -1.984 -15.983 13.051 1.00 0.00 O ATOM 758 CB ASN A 51 -3.341 -16.751 10.318 1.00 0.00 C ATOM 759 CG ASN A 51 -4.627 -16.803 9.518 1.00 0.00 C ATOM 760 OD1 ASN A 51 -5.505 -15.956 9.681 1.00 0.00 O ATOM 761 ND2 ASN A 51 -4.746 -17.802 8.649 1.00 0.00 N ATOM 0 H ASN A 51 -2.447 -14.580 9.243 1.00 0.00 H new ATOM 0 HA ASN A 51 -4.032 -15.210 11.643 1.00 0.00 H new ATOM 0 HB2 ASN A 51 -2.495 -16.927 9.653 1.00 0.00 H new ATOM 0 HB3 ASN A 51 -3.341 -17.555 11.054 1.00 0.00 H new ATOM 0 HD21 ASN A 51 -5.591 -17.889 8.084 1.00 0.00 H new ATOM 0 HD22 ASN A 51 -3.992 -18.482 8.547 1.00 0.00 H new ATOM 768 N LEU A 52 -0.814 -14.955 11.421 1.00 0.00 N ATOM 769 CA LEU A 52 0.434 -14.928 12.148 1.00 0.00 C ATOM 770 C LEU A 52 0.320 -14.045 13.373 1.00 0.00 C ATOM 771 O LEU A 52 -0.599 -13.234 13.498 1.00 0.00 O ATOM 772 CB LEU A 52 1.562 -14.438 11.241 1.00 0.00 C ATOM 773 CG LEU A 52 2.254 -15.531 10.424 1.00 0.00 C ATOM 774 CD1 LEU A 52 2.541 -15.040 9.016 1.00 0.00 C ATOM 775 CD2 LEU A 52 3.542 -15.975 11.101 1.00 0.00 C ATOM 0 H LEU A 52 -0.762 -14.538 10.491 1.00 0.00 H new ATOM 0 HA LEU A 52 0.664 -15.941 12.478 1.00 0.00 H new ATOM 0 HB2 LEU A 52 1.159 -13.693 10.555 1.00 0.00 H new ATOM 0 HB3 LEU A 52 2.310 -13.935 11.855 1.00 0.00 H new ATOM 0 HG LEU A 52 1.583 -16.388 10.364 1.00 0.00 H new ATOM 0 HD11 LEU A 52 3.033 -15.830 8.449 1.00 0.00 H new ATOM 0 HD12 LEU A 52 1.605 -14.771 8.527 1.00 0.00 H new ATOM 0 HD13 LEU A 52 3.191 -14.166 9.061 1.00 0.00 H new ATOM 0 HD21 LEU A 52 4.018 -16.753 10.503 1.00 0.00 H new ATOM 0 HD22 LEU A 52 4.217 -15.124 11.193 1.00 0.00 H new ATOM 0 HD23 LEU A 52 3.315 -16.367 12.092 1.00 0.00 H new ATOM 787 N PRO A 53 1.258 -14.211 14.300 1.00 0.00 N ATOM 788 CA PRO A 53 1.295 -13.456 15.545 1.00 0.00 C ATOM 789 C PRO A 53 1.974 -12.096 15.388 1.00 0.00 C ATOM 790 O PRO A 53 2.351 -11.466 16.375 1.00 0.00 O ATOM 791 CB PRO A 53 2.113 -14.381 16.431 1.00 0.00 C ATOM 792 CG PRO A 53 3.117 -14.958 15.498 1.00 0.00 C ATOM 793 CD PRO A 53 2.375 -15.165 14.203 1.00 0.00 C ATOM 0 HA PRO A 53 0.306 -13.211 15.932 1.00 0.00 H new ATOM 0 HB2 PRO A 53 2.589 -13.838 17.247 1.00 0.00 H new ATOM 0 HB3 PRO A 53 1.493 -15.156 16.883 1.00 0.00 H new ATOM 0 HG2 PRO A 53 3.964 -14.285 15.364 1.00 0.00 H new ATOM 0 HG3 PRO A 53 3.515 -15.898 15.879 1.00 0.00 H new ATOM 0 HD2 PRO A 53 3.007 -14.959 13.339 1.00 0.00 H new ATOM 0 HD3 PRO A 53 2.021 -16.191 14.101 1.00 0.00 H new ATOM 801 N GLU A 54 2.122 -11.658 14.136 1.00 0.00 N ATOM 802 CA GLU A 54 2.740 -10.371 13.805 1.00 0.00 C ATOM 803 C GLU A 54 4.260 -10.470 13.740 1.00 0.00 C ATOM 804 O GLU A 54 4.950 -9.452 13.680 1.00 0.00 O ATOM 805 CB GLU A 54 2.319 -9.261 14.779 1.00 0.00 C ATOM 806 CG GLU A 54 1.042 -8.550 14.363 1.00 0.00 C ATOM 807 CD GLU A 54 1.312 -7.297 13.554 1.00 0.00 C ATOM 808 OE1 GLU A 54 1.763 -6.295 14.145 1.00 0.00 O ATOM 809 OE2 GLU A 54 1.075 -7.319 12.327 1.00 0.00 O ATOM 0 H GLU A 54 1.816 -12.187 13.320 1.00 0.00 H new ATOM 0 HA GLU A 54 2.375 -10.104 12.813 1.00 0.00 H new ATOM 0 HB2 GLU A 54 2.181 -9.691 15.771 1.00 0.00 H new ATOM 0 HB3 GLU A 54 3.124 -8.531 14.857 1.00 0.00 H new ATOM 0 HG2 GLU A 54 0.425 -9.231 13.777 1.00 0.00 H new ATOM 0 HG3 GLU A 54 0.470 -8.288 15.253 1.00 0.00 H new ATOM 816 N SER A 55 4.782 -11.693 13.741 1.00 0.00 N ATOM 817 CA SER A 55 6.224 -11.894 13.668 1.00 0.00 C ATOM 818 C SER A 55 6.755 -11.430 12.314 1.00 0.00 C ATOM 819 O SER A 55 7.887 -10.957 12.207 1.00 0.00 O ATOM 820 CB SER A 55 6.579 -13.367 13.897 1.00 0.00 C ATOM 821 OG SER A 55 7.496 -13.508 14.969 1.00 0.00 O ATOM 0 H SER A 55 4.234 -12.552 13.791 1.00 0.00 H new ATOM 0 HA SER A 55 6.692 -11.301 14.453 1.00 0.00 H new ATOM 0 HB2 SER A 55 5.673 -13.934 14.112 1.00 0.00 H new ATOM 0 HB3 SER A 55 7.010 -13.787 12.988 1.00 0.00 H new ATOM 0 HG SER A 55 7.706 -14.457 15.097 1.00 0.00 H new ATOM 827 N VAL A 56 5.922 -11.556 11.284 1.00 0.00 N ATOM 828 CA VAL A 56 6.286 -11.143 9.958 1.00 0.00 C ATOM 829 C VAL A 56 6.058 -9.656 9.792 1.00 0.00 C ATOM 830 O VAL A 56 5.633 -8.956 10.712 1.00 0.00 O ATOM 831 CB VAL A 56 5.474 -11.884 8.870 1.00 0.00 C ATOM 832 CG1 VAL A 56 6.288 -12.019 7.591 1.00 0.00 C ATOM 833 CG2 VAL A 56 5.015 -13.248 9.357 1.00 0.00 C ATOM 0 H VAL A 56 4.983 -11.947 11.358 1.00 0.00 H new ATOM 0 HA VAL A 56 7.341 -11.388 9.833 1.00 0.00 H new ATOM 0 HB VAL A 56 4.586 -11.289 8.655 1.00 0.00 H new ATOM 0 HG11 VAL A 56 5.699 -12.543 6.838 1.00 0.00 H new ATOM 0 HG12 VAL A 56 6.551 -11.028 7.221 1.00 0.00 H new ATOM 0 HG13 VAL A 56 7.198 -12.583 7.797 1.00 0.00 H new ATOM 0 HG21 VAL A 56 4.447 -13.743 8.569 1.00 0.00 H new ATOM 0 HG22 VAL A 56 5.884 -13.854 9.614 1.00 0.00 H new ATOM 0 HG23 VAL A 56 4.384 -13.127 10.238 1.00 0.00 H new ATOM 843 N ALA A 57 6.331 -9.204 8.602 1.00 0.00 N ATOM 844 CA ALA A 57 6.162 -7.811 8.234 1.00 0.00 C ATOM 845 C ALA A 57 5.763 -7.697 6.772 1.00 0.00 C ATOM 846 O ALA A 57 6.399 -8.296 5.905 1.00 0.00 O ATOM 847 CB ALA A 57 7.449 -7.041 8.493 1.00 0.00 C ATOM 0 H ALA A 57 6.681 -9.791 7.845 1.00 0.00 H new ATOM 0 HA ALA A 57 5.368 -7.381 8.845 1.00 0.00 H new ATOM 0 HB1 ALA A 57 7.311 -5.997 8.213 1.00 0.00 H new ATOM 0 HB2 ALA A 57 7.703 -7.103 9.551 1.00 0.00 H new ATOM 0 HB3 ALA A 57 8.256 -7.472 7.900 1.00 0.00 H new ATOM 853 N TYR A 58 4.732 -6.917 6.485 1.00 0.00 N ATOM 854 CA TYR A 58 4.308 -6.736 5.112 1.00 0.00 C ATOM 855 C TYR A 58 4.929 -5.478 4.557 1.00 0.00 C ATOM 856 O TYR A 58 4.670 -4.382 5.039 1.00 0.00 O ATOM 857 CB TYR A 58 2.786 -6.679 5.003 1.00 0.00 C ATOM 858 CG TYR A 58 2.302 -6.442 3.591 1.00 0.00 C ATOM 859 CD1 TYR A 58 2.319 -5.169 3.039 1.00 0.00 C ATOM 860 CD2 TYR A 58 1.828 -7.490 2.815 1.00 0.00 C ATOM 861 CE1 TYR A 58 1.878 -4.943 1.752 1.00 0.00 C ATOM 862 CE2 TYR A 58 1.383 -7.272 1.527 1.00 0.00 C ATOM 863 CZ TYR A 58 1.409 -5.997 1.000 1.00 0.00 C ATOM 864 OH TYR A 58 0.965 -5.778 -0.285 1.00 0.00 O ATOM 0 H TYR A 58 4.182 -6.407 7.176 1.00 0.00 H new ATOM 0 HA TYR A 58 4.644 -7.593 4.528 1.00 0.00 H new ATOM 0 HB2 TYR A 58 2.366 -7.614 5.373 1.00 0.00 H new ATOM 0 HB3 TYR A 58 2.411 -5.884 5.648 1.00 0.00 H new ATOM 0 HD1 TYR A 58 2.684 -4.340 3.628 1.00 0.00 H new ATOM 0 HD2 TYR A 58 1.807 -8.489 3.224 1.00 0.00 H new ATOM 0 HE1 TYR A 58 1.900 -3.946 1.337 1.00 0.00 H new ATOM 0 HE2 TYR A 58 1.016 -8.096 0.934 1.00 0.00 H new ATOM 0 HH TYR A 58 1.525 -5.098 -0.713 1.00 0.00 H new ATOM 874 N THR A 59 5.768 -5.646 3.551 1.00 0.00 N ATOM 875 CA THR A 59 6.444 -4.518 2.944 1.00 0.00 C ATOM 876 C THR A 59 5.859 -4.215 1.571 1.00 0.00 C ATOM 877 O THR A 59 5.661 -5.114 0.755 1.00 0.00 O ATOM 878 CB THR A 59 7.950 -4.758 2.859 1.00 0.00 C ATOM 879 OG1 THR A 59 8.332 -5.838 3.695 1.00 0.00 O ATOM 880 CG2 THR A 59 8.761 -3.547 3.276 1.00 0.00 C ATOM 0 H THR A 59 5.996 -6.551 3.139 1.00 0.00 H new ATOM 0 HA THR A 59 6.284 -3.647 3.580 1.00 0.00 H new ATOM 0 HB THR A 59 8.157 -4.979 1.812 1.00 0.00 H new ATOM 0 HG1 THR A 59 9.299 -5.978 3.626 1.00 0.00 H new ATOM 0 HG21 THR A 59 9.824 -3.776 3.196 1.00 0.00 H new ATOM 0 HG22 THR A 59 8.520 -2.706 2.625 1.00 0.00 H new ATOM 0 HG23 THR A 59 8.523 -3.287 4.307 1.00 0.00 H new ATOM 888 N CYS A 60 5.554 -2.945 1.340 1.00 0.00 N ATOM 889 CA CYS A 60 4.958 -2.513 0.090 1.00 0.00 C ATOM 890 C CYS A 60 6.000 -2.490 -1.020 1.00 0.00 C ATOM 891 O CYS A 60 7.200 -2.561 -0.765 1.00 0.00 O ATOM 892 CB CYS A 60 4.321 -1.132 0.273 1.00 0.00 C ATOM 893 SG CYS A 60 5.509 0.214 0.481 1.00 0.00 S ATOM 0 H CYS A 60 5.713 -2.193 2.010 1.00 0.00 H new ATOM 0 HA CYS A 60 4.181 -3.221 -0.198 1.00 0.00 H new ATOM 0 HB2 CYS A 60 3.694 -0.917 -0.592 1.00 0.00 H new ATOM 0 HB3 CYS A 60 3.665 -1.160 1.143 1.00 0.00 H new ATOM 0 HG CYS A 60 5.213 0.893 1.550 1.00 0.00 H new ATOM 898 N VAL A 61 5.524 -2.435 -2.253 1.00 0.00 N ATOM 899 CA VAL A 61 6.401 -2.461 -3.416 1.00 0.00 C ATOM 900 C VAL A 61 7.505 -1.406 -3.357 1.00 0.00 C ATOM 901 O VAL A 61 8.648 -1.686 -3.716 1.00 0.00 O ATOM 902 CB VAL A 61 5.589 -2.265 -4.708 1.00 0.00 C ATOM 903 CG1 VAL A 61 4.746 -1.009 -4.614 1.00 0.00 C ATOM 904 CG2 VAL A 61 6.496 -2.199 -5.924 1.00 0.00 C ATOM 0 H VAL A 61 4.531 -2.372 -2.477 1.00 0.00 H new ATOM 0 HA VAL A 61 6.879 -3.441 -3.413 1.00 0.00 H new ATOM 0 HB VAL A 61 4.931 -3.126 -4.825 1.00 0.00 H new ATOM 0 HG11 VAL A 61 4.177 -0.883 -5.535 1.00 0.00 H new ATOM 0 HG12 VAL A 61 4.059 -1.094 -3.772 1.00 0.00 H new ATOM 0 HG13 VAL A 61 5.395 -0.145 -4.467 1.00 0.00 H new ATOM 0 HG21 VAL A 61 5.892 -2.060 -6.821 1.00 0.00 H new ATOM 0 HG22 VAL A 61 7.186 -1.362 -5.818 1.00 0.00 H new ATOM 0 HG23 VAL A 61 7.061 -3.127 -6.007 1.00 0.00 H new ATOM 914 N ASN A 62 7.169 -0.196 -2.932 1.00 0.00 N ATOM 915 CA ASN A 62 8.158 0.875 -2.868 1.00 0.00 C ATOM 916 C ASN A 62 9.241 0.568 -1.851 1.00 0.00 C ATOM 917 O ASN A 62 10.430 0.739 -2.119 1.00 0.00 O ATOM 918 CB ASN A 62 7.484 2.207 -2.538 1.00 0.00 C ATOM 919 CG ASN A 62 8.349 3.401 -2.895 1.00 0.00 C ATOM 920 OD1 ASN A 62 8.904 3.394 -4.101 1.00 0.00 O flip ATOM 921 ND2 ASN A 62 8.515 4.321 -2.094 1.00 0.00 N flip ATOM 0 H ASN A 62 6.232 0.068 -2.629 1.00 0.00 H new ATOM 0 HA ASN A 62 8.629 0.951 -3.848 1.00 0.00 H new ATOM 0 HB2 ASN A 62 6.538 2.274 -3.075 1.00 0.00 H new ATOM 0 HB3 ASN A 62 7.249 2.238 -1.474 1.00 0.00 H new ATOM 0 HD21 ASN A 62 8.069 4.286 -1.177 1.00 0.00 H new ATOM 0 HD22 ASN A 62 9.098 5.119 -2.347 1.00 0.00 H new ATOM 928 N CYS A 63 8.825 0.091 -0.697 1.00 0.00 N ATOM 929 CA CYS A 63 9.749 -0.274 0.354 1.00 0.00 C ATOM 930 C CYS A 63 10.527 -1.507 -0.069 1.00 0.00 C ATOM 931 O CYS A 63 11.729 -1.621 0.169 1.00 0.00 O ATOM 932 CB CYS A 63 8.991 -0.520 1.653 1.00 0.00 C ATOM 933 SG CYS A 63 8.372 1.003 2.406 1.00 0.00 S ATOM 0 H CYS A 63 7.843 -0.054 -0.462 1.00 0.00 H new ATOM 0 HA CYS A 63 10.453 0.540 0.527 1.00 0.00 H new ATOM 0 HB2 CYS A 63 8.153 -1.189 1.458 1.00 0.00 H new ATOM 0 HB3 CYS A 63 9.647 -1.028 2.360 1.00 0.00 H new ATOM 0 HG CYS A 63 7.107 1.137 2.137 1.00 0.00 H new