USER MOD reduce.3.24.130724 H: found=0, std=0, add=297, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 292 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 25 MET CE :methyl 140:sc= -4.21 (180deg=-9.18!) USER MOD Set 1.2: A 46 TYR OH : rot -157:sc= -0.0473 USER MOD Set 2.1: A 27 CYS SG : rot 156:sc= 0.627 USER MOD Set 2.2: A 30 CYS SG : rot -29:sc= -0.99! USER MOD Set 2.3: A 60 CYS SG : rot -126:sc= 0.993 USER MOD Set 2.4: A 63 CYS SG : rot 110:sc= -1.97! USER MOD Single : A 24 MET CE :methyl 175:sc= -2.29! (180deg=-2.31!) USER MOD Single : A 26 GLN : amide:sc=-0.00219 K(o=-0.0022,f=-0.9) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 HIS : no HD1:sc= -1.02 X(o=-1,f=-0.96) USER MOD Single : A 36 SER OG : rot 95:sc= 1.46 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 CYS SG : rot 180:sc= -2.14 USER MOD Single : A 40 ASN : amide:sc= -0.175 K(o=-0.18,f=-0.92) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 45 MET CE :methyl 180:sc= -7.06 (180deg=-7.06) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 51 ASN : amide:sc= 0.0622 X(o=0.062,f=-0.012) USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD Single : A 58 TYR OH : rot 30:sc= -1.58 USER MOD Single : A 59 THR OG1 : rot 180:sc= 0 USER MOD Single : A 62 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 330 N MET A 24 -6.905 -3.835 1.521 1.00 0.00 N ATOM 331 CA MET A 24 -5.602 -3.194 1.387 1.00 0.00 C ATOM 332 C MET A 24 -4.624 -3.762 2.411 1.00 0.00 C ATOM 333 O MET A 24 -5.036 -4.312 3.429 1.00 0.00 O ATOM 334 CB MET A 24 -5.729 -1.679 1.554 1.00 0.00 C ATOM 335 CG MET A 24 -6.317 -0.983 0.336 1.00 0.00 C ATOM 336 SD MET A 24 -5.561 0.621 0.026 1.00 0.00 S ATOM 337 CE MET A 24 -4.309 0.157 -1.162 1.00 0.00 C ATOM 0 HA MET A 24 -5.218 -3.399 0.388 1.00 0.00 H new ATOM 0 HB2 MET A 24 -6.355 -1.468 2.421 1.00 0.00 H new ATOM 0 HB3 MET A 24 -4.744 -1.260 1.762 1.00 0.00 H new ATOM 0 HG2 MET A 24 -6.186 -1.618 -0.540 1.00 0.00 H new ATOM 0 HG3 MET A 24 -7.390 -0.854 0.478 1.00 0.00 H new ATOM 0 HE1 MET A 24 -3.804 1.052 -1.527 1.00 0.00 H new ATOM 0 HE2 MET A 24 -3.582 -0.501 -0.686 1.00 0.00 H new ATOM 0 HE3 MET A 24 -4.776 -0.363 -1.998 1.00 0.00 H new ATOM 347 N MET A 25 -3.328 -3.645 2.124 1.00 0.00 N ATOM 348 CA MET A 25 -2.294 -4.164 3.013 1.00 0.00 C ATOM 349 C MET A 25 -1.517 -3.046 3.695 1.00 0.00 C ATOM 350 O MET A 25 -1.026 -2.130 3.041 1.00 0.00 O ATOM 351 CB MET A 25 -1.321 -5.033 2.230 1.00 0.00 C ATOM 352 CG MET A 25 -1.416 -6.502 2.569 1.00 0.00 C ATOM 353 SD MET A 25 -0.872 -6.869 4.245 1.00 0.00 S ATOM 354 CE MET A 25 -1.504 -8.532 4.421 1.00 0.00 C ATOM 0 H MET A 25 -2.971 -3.195 1.281 1.00 0.00 H new ATOM 0 HA MET A 25 -2.795 -4.753 3.781 1.00 0.00 H new ATOM 0 HB2 MET A 25 -1.506 -4.902 1.164 1.00 0.00 H new ATOM 0 HB3 MET A 25 -0.304 -4.689 2.421 1.00 0.00 H new ATOM 0 HG2 MET A 25 -2.447 -6.832 2.446 1.00 0.00 H new ATOM 0 HG3 MET A 25 -0.813 -7.073 1.863 1.00 0.00 H new ATOM 0 HE1 MET A 25 -0.774 -9.144 4.951 1.00 0.00 H new ATOM 0 HE2 MET A 25 -2.436 -8.509 4.985 1.00 0.00 H new ATOM 0 HE3 MET A 25 -1.687 -8.958 3.435 1.00 0.00 H new ATOM 364 N GLN A 26 -1.381 -3.152 5.007 1.00 0.00 N ATOM 365 CA GLN A 26 -0.637 -2.166 5.778 1.00 0.00 C ATOM 366 C GLN A 26 0.846 -2.522 5.833 1.00 0.00 C ATOM 367 O GLN A 26 1.234 -3.488 6.487 1.00 0.00 O ATOM 368 CB GLN A 26 -1.209 -2.063 7.192 1.00 0.00 C ATOM 369 CG GLN A 26 -0.593 -0.947 8.021 1.00 0.00 C ATOM 370 CD GLN A 26 -1.493 -0.516 9.159 1.00 0.00 C ATOM 371 OE1 GLN A 26 -2.439 -1.219 9.517 1.00 0.00 O ATOM 372 NE2 GLN A 26 -1.207 0.646 9.735 1.00 0.00 N ATOM 0 H GLN A 26 -1.776 -3.911 5.562 1.00 0.00 H new ATOM 0 HA GLN A 26 -0.736 -1.200 5.283 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -2.286 -1.904 7.128 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -1.057 -3.012 7.706 1.00 0.00 H new ATOM 0 HG2 GLN A 26 0.363 -1.281 8.423 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -0.387 -0.091 7.379 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -0.414 1.196 9.407 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -1.781 0.988 10.506 1.00 0.00 H new ATOM 381 N CYS A 27 1.668 -1.742 5.141 1.00 0.00 N ATOM 382 CA CYS A 27 3.103 -1.981 5.115 1.00 0.00 C ATOM 383 C CYS A 27 3.704 -1.895 6.520 1.00 0.00 C ATOM 384 O CYS A 27 3.135 -1.268 7.408 1.00 0.00 O ATOM 385 CB CYS A 27 3.759 -0.967 4.183 1.00 0.00 C ATOM 386 SG CYS A 27 5.545 -1.144 4.025 1.00 0.00 S ATOM 0 H CYS A 27 1.364 -0.939 4.591 1.00 0.00 H new ATOM 0 HA CYS A 27 3.289 -2.989 4.745 1.00 0.00 H new ATOM 0 HB2 CYS A 27 3.309 -1.057 3.194 1.00 0.00 H new ATOM 0 HB3 CYS A 27 3.537 0.037 4.545 1.00 0.00 H new ATOM 0 HG CYS A 27 5.932 -0.640 2.891 1.00 0.00 H new ATOM 391 N GLY A 28 4.855 -2.532 6.717 1.00 0.00 N ATOM 392 CA GLY A 28 5.503 -2.508 8.018 1.00 0.00 C ATOM 393 C GLY A 28 6.632 -1.500 8.076 1.00 0.00 C ATOM 394 O GLY A 28 7.063 -1.093 9.153 1.00 0.00 O ATOM 0 H GLY A 28 5.350 -3.063 6.001 1.00 0.00 H new ATOM 0 HA2 GLY A 28 4.766 -2.270 8.785 1.00 0.00 H new ATOM 0 HA3 GLY A 28 5.892 -3.500 8.247 1.00 0.00 H new ATOM 398 N LYS A 29 7.116 -1.102 6.904 1.00 0.00 N ATOM 399 CA LYS A 29 8.202 -0.141 6.803 1.00 0.00 C ATOM 400 C LYS A 29 7.663 1.292 6.810 1.00 0.00 C ATOM 401 O LYS A 29 8.056 2.104 7.647 1.00 0.00 O ATOM 402 CB LYS A 29 9.011 -0.388 5.526 1.00 0.00 C ATOM 403 CG LYS A 29 10.506 -0.550 5.763 1.00 0.00 C ATOM 404 CD LYS A 29 11.122 -1.536 4.779 1.00 0.00 C ATOM 405 CE LYS A 29 12.069 -0.849 3.803 1.00 0.00 C ATOM 406 NZ LYS A 29 13.356 -1.587 3.669 1.00 0.00 N ATOM 0 H LYS A 29 6.768 -1.435 6.005 1.00 0.00 H new ATOM 0 HA LYS A 29 8.852 -0.270 7.668 1.00 0.00 H new ATOM 0 HB2 LYS A 29 8.632 -1.285 5.035 1.00 0.00 H new ATOM 0 HB3 LYS A 29 8.850 0.443 4.840 1.00 0.00 H new ATOM 0 HG2 LYS A 29 10.998 0.418 5.666 1.00 0.00 H new ATOM 0 HG3 LYS A 29 10.679 -0.895 6.782 1.00 0.00 H new ATOM 0 HD2 LYS A 29 11.663 -2.307 5.328 1.00 0.00 H new ATOM 0 HD3 LYS A 29 10.329 -2.037 4.224 1.00 0.00 H new ATOM 0 HE2 LYS A 29 11.591 -0.771 2.826 1.00 0.00 H new ATOM 0 HE3 LYS A 29 12.267 0.168 4.143 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 13.974 -1.089 2.997 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 13.824 -1.639 4.596 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 13.170 -2.549 3.321 1.00 0.00 H new ATOM 420 N CYS A 30 6.763 1.595 5.874 1.00 0.00 N ATOM 421 CA CYS A 30 6.177 2.930 5.781 1.00 0.00 C ATOM 422 C CYS A 30 4.699 2.914 6.167 1.00 0.00 C ATOM 423 O CYS A 30 4.028 3.945 6.145 1.00 0.00 O ATOM 424 CB CYS A 30 6.353 3.492 4.369 1.00 0.00 C ATOM 425 SG CYS A 30 5.579 2.507 3.070 1.00 0.00 S ATOM 0 H CYS A 30 6.426 0.936 5.172 1.00 0.00 H new ATOM 0 HA CYS A 30 6.701 3.576 6.485 1.00 0.00 H new ATOM 0 HB2 CYS A 30 5.939 4.500 4.339 1.00 0.00 H new ATOM 0 HB3 CYS A 30 7.419 3.578 4.156 1.00 0.00 H new ATOM 0 HG CYS A 30 5.560 1.257 3.427 1.00 0.00 H new ATOM 430 N ASP A 31 4.202 1.736 6.527 1.00 0.00 N ATOM 431 CA ASP A 31 2.814 1.568 6.928 1.00 0.00 C ATOM 432 C ASP A 31 1.849 1.950 5.806 1.00 0.00 C ATOM 433 O ASP A 31 0.661 2.171 6.048 1.00 0.00 O ATOM 434 CB ASP A 31 2.519 2.391 8.182 1.00 0.00 C ATOM 435 CG ASP A 31 2.813 1.624 9.457 1.00 0.00 C ATOM 436 OD1 ASP A 31 3.880 0.975 9.529 1.00 0.00 O ATOM 437 OD2 ASP A 31 1.979 1.673 10.385 1.00 0.00 O ATOM 0 H ASP A 31 4.749 0.875 6.548 1.00 0.00 H new ATOM 0 HA ASP A 31 2.662 0.512 7.149 1.00 0.00 H new ATOM 0 HB2 ASP A 31 3.115 3.303 8.164 1.00 0.00 H new ATOM 0 HB3 ASP A 31 1.472 2.695 8.177 1.00 0.00 H new ATOM 442 N ARG A 32 2.358 2.017 4.579 1.00 0.00 N ATOM 443 CA ARG A 32 1.529 2.364 3.433 1.00 0.00 C ATOM 444 C ARG A 32 0.612 1.205 3.059 1.00 0.00 C ATOM 445 O ARG A 32 0.994 0.038 3.150 1.00 0.00 O ATOM 446 CB ARG A 32 2.399 2.744 2.239 1.00 0.00 C ATOM 447 CG ARG A 32 1.692 3.629 1.231 1.00 0.00 C ATOM 448 CD ARG A 32 1.806 5.095 1.611 1.00 0.00 C ATOM 449 NE ARG A 32 2.431 5.887 0.556 1.00 0.00 N ATOM 450 CZ ARG A 32 2.723 7.179 0.677 1.00 0.00 C ATOM 451 NH1 ARG A 32 2.442 7.829 1.800 1.00 0.00 N ATOM 452 NH2 ARG A 32 3.298 7.823 -0.329 1.00 0.00 N ATOM 0 H ARG A 32 3.337 1.836 4.355 1.00 0.00 H new ATOM 0 HA ARG A 32 0.914 3.221 3.709 1.00 0.00 H new ATOM 0 HB2 ARG A 32 3.291 3.257 2.598 1.00 0.00 H new ATOM 0 HB3 ARG A 32 2.734 1.835 1.740 1.00 0.00 H new ATOM 0 HG2 ARG A 32 2.122 3.473 0.242 1.00 0.00 H new ATOM 0 HG3 ARG A 32 0.641 3.347 1.170 1.00 0.00 H new ATOM 0 HD2 ARG A 32 0.814 5.493 1.823 1.00 0.00 H new ATOM 0 HD3 ARG A 32 2.389 5.188 2.527 1.00 0.00 H new ATOM 0 HE ARG A 32 2.657 5.423 -0.324 1.00 0.00 H new ATOM 0 HH11 ARG A 32 2.000 7.338 2.577 1.00 0.00 H new ATOM 0 HH12 ARG A 32 2.669 8.820 1.886 1.00 0.00 H new ATOM 0 HH21 ARG A 32 3.516 7.328 -1.194 1.00 0.00 H new ATOM 0 HH22 ARG A 32 3.523 8.814 -0.238 1.00 0.00 H new ATOM 466 N TRP A 33 -0.604 1.540 2.650 1.00 0.00 N ATOM 467 CA TRP A 33 -1.582 0.529 2.276 1.00 0.00 C ATOM 468 C TRP A 33 -1.462 0.134 0.807 1.00 0.00 C ATOM 469 O TRP A 33 -1.576 0.978 -0.081 1.00 0.00 O ATOM 470 CB TRP A 33 -2.999 1.028 2.577 1.00 0.00 C ATOM 471 CG TRP A 33 -3.337 1.017 4.042 1.00 0.00 C ATOM 472 CD1 TRP A 33 -3.211 2.053 4.924 1.00 0.00 C ATOM 473 CD2 TRP A 33 -3.857 -0.087 4.794 1.00 0.00 C ATOM 474 NE1 TRP A 33 -3.620 1.661 6.175 1.00 0.00 N ATOM 475 CE2 TRP A 33 -4.020 0.352 6.121 1.00 0.00 C ATOM 476 CE3 TRP A 33 -4.200 -1.401 4.477 1.00 0.00 C ATOM 477 CZ2 TRP A 33 -4.510 -0.481 7.125 1.00 0.00 C ATOM 478 CZ3 TRP A 33 -4.686 -2.225 5.477 1.00 0.00 C ATOM 479 CH2 TRP A 33 -4.837 -1.761 6.784 1.00 0.00 C ATOM 0 H TRP A 33 -0.936 2.501 2.569 1.00 0.00 H new ATOM 0 HA TRP A 33 -1.378 -0.361 2.871 1.00 0.00 H new ATOM 0 HB2 TRP A 33 -3.108 2.043 2.194 1.00 0.00 H new ATOM 0 HB3 TRP A 33 -3.717 0.406 2.041 1.00 0.00 H new ATOM 0 HD1 TRP A 33 -2.843 3.037 4.674 1.00 0.00 H new ATOM 0 HE1 TRP A 33 -3.625 2.249 7.009 1.00 0.00 H new ATOM 0 HE3 TRP A 33 -4.088 -1.769 3.468 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 -4.627 -0.126 8.138 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 -4.953 -3.245 5.242 1.00 0.00 H new ATOM 0 HH2 TRP A 33 -5.221 -2.429 7.541 1.00 0.00 H new ATOM 490 N VAL A 34 -1.233 -1.155 0.556 1.00 0.00 N ATOM 491 CA VAL A 34 -1.111 -1.659 -0.810 1.00 0.00 C ATOM 492 C VAL A 34 -2.307 -2.540 -1.147 1.00 0.00 C ATOM 493 O VAL A 34 -2.840 -3.230 -0.284 1.00 0.00 O ATOM 494 CB VAL A 34 0.179 -2.477 -1.019 1.00 0.00 C ATOM 495 CG1 VAL A 34 0.510 -2.579 -2.501 1.00 0.00 C ATOM 496 CG2 VAL A 34 1.338 -1.868 -0.250 1.00 0.00 C ATOM 0 H VAL A 34 -1.129 -1.867 1.279 1.00 0.00 H new ATOM 0 HA VAL A 34 -1.075 -0.790 -1.467 1.00 0.00 H new ATOM 0 HB VAL A 34 0.011 -3.483 -0.633 1.00 0.00 H new ATOM 0 HG11 VAL A 34 1.423 -3.160 -2.631 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -0.310 -3.071 -3.024 1.00 0.00 H new ATOM 0 HG13 VAL A 34 0.654 -1.579 -2.911 1.00 0.00 H new ATOM 0 HG21 VAL A 34 2.236 -2.463 -0.414 1.00 0.00 H new ATOM 0 HG22 VAL A 34 1.510 -0.849 -0.597 1.00 0.00 H new ATOM 0 HG23 VAL A 34 1.101 -1.854 0.814 1.00 0.00 H new ATOM 506 N HIS A 35 -2.735 -2.506 -2.399 1.00 0.00 N ATOM 507 CA HIS A 35 -3.884 -3.293 -2.824 1.00 0.00 C ATOM 508 C HIS A 35 -3.631 -4.777 -2.617 1.00 0.00 C ATOM 509 O HIS A 35 -2.703 -5.345 -3.189 1.00 0.00 O ATOM 510 CB HIS A 35 -4.183 -3.024 -4.299 1.00 0.00 C ATOM 511 CG HIS A 35 -5.505 -2.377 -4.548 1.00 0.00 C ATOM 512 ND1 HIS A 35 -5.666 -1.469 -5.564 1.00 0.00 N ATOM 513 CD2 HIS A 35 -6.682 -2.519 -3.889 1.00 0.00 C ATOM 514 CE1 HIS A 35 -6.925 -1.076 -5.502 1.00 0.00 C ATOM 515 NE2 HIS A 35 -7.581 -1.684 -4.505 1.00 0.00 N ATOM 0 H HIS A 35 -2.307 -1.945 -3.136 1.00 0.00 H new ATOM 0 HA HIS A 35 -4.742 -2.999 -2.218 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -3.397 -2.388 -4.707 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -4.145 -3.967 -4.844 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -6.875 -3.164 -3.044 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -7.370 -0.355 -6.171 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -8.560 -1.552 -4.252 1.00 0.00 H new ATOM 523 N SER A 36 -4.469 -5.403 -1.807 1.00 0.00 N ATOM 524 CA SER A 36 -4.339 -6.824 -1.545 1.00 0.00 C ATOM 525 C SER A 36 -4.470 -7.623 -2.835 1.00 0.00 C ATOM 526 O SER A 36 -3.665 -8.502 -3.122 1.00 0.00 O ATOM 527 CB SER A 36 -5.385 -7.285 -0.533 1.00 0.00 C ATOM 528 OG SER A 36 -5.604 -8.683 -0.622 1.00 0.00 O ATOM 0 H SER A 36 -5.243 -4.950 -1.322 1.00 0.00 H new ATOM 0 HA SER A 36 -3.349 -7.000 -1.125 1.00 0.00 H new ATOM 0 HB2 SER A 36 -5.057 -7.029 0.475 1.00 0.00 H new ATOM 0 HB3 SER A 36 -6.322 -6.756 -0.708 1.00 0.00 H new ATOM 0 HG SER A 36 -5.047 -9.144 0.039 1.00 0.00 H new ATOM 534 N LYS A 37 -5.505 -7.321 -3.606 1.00 0.00 N ATOM 535 CA LYS A 37 -5.750 -8.025 -4.855 1.00 0.00 C ATOM 536 C LYS A 37 -4.832 -7.538 -5.977 1.00 0.00 C ATOM 537 O LYS A 37 -4.225 -8.341 -6.685 1.00 0.00 O ATOM 538 CB LYS A 37 -7.213 -7.858 -5.268 1.00 0.00 C ATOM 539 CG LYS A 37 -7.690 -8.918 -6.246 1.00 0.00 C ATOM 540 CD LYS A 37 -8.379 -10.064 -5.529 1.00 0.00 C ATOM 541 CE LYS A 37 -9.446 -10.708 -6.404 1.00 0.00 C ATOM 542 NZ LYS A 37 -10.599 -11.204 -5.605 1.00 0.00 N ATOM 0 H LYS A 37 -6.187 -6.594 -3.389 1.00 0.00 H new ATOM 0 HA LYS A 37 -5.533 -9.080 -4.687 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -7.840 -7.888 -4.377 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -7.346 -6.874 -5.717 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -8.378 -8.470 -6.963 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -6.841 -9.300 -6.813 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -7.640 -10.813 -5.244 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -8.834 -9.698 -4.609 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -9.799 -9.983 -7.138 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -9.007 -11.537 -6.960 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -11.301 -11.635 -6.240 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -10.268 -11.915 -4.922 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -11.035 -10.410 -5.094 1.00 0.00 H new ATOM 556 N CYS A 38 -4.753 -6.223 -6.147 1.00 0.00 N ATOM 557 CA CYS A 38 -3.930 -5.642 -7.201 1.00 0.00 C ATOM 558 C CYS A 38 -2.449 -5.987 -7.015 1.00 0.00 C ATOM 559 O CYS A 38 -1.742 -6.239 -7.992 1.00 0.00 O ATOM 560 CB CYS A 38 -4.166 -4.119 -7.291 1.00 0.00 C ATOM 561 SG CYS A 38 -2.699 -3.083 -7.103 1.00 0.00 S ATOM 0 H CYS A 38 -5.247 -5.541 -5.571 1.00 0.00 H new ATOM 0 HA CYS A 38 -4.232 -6.081 -8.152 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -4.623 -3.898 -8.256 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -4.888 -3.836 -6.525 1.00 0.00 H new ATOM 0 HG CYS A 38 -3.036 -1.831 -7.201 1.00 0.00 H new ATOM 566 N GLU A 39 -1.981 -6.018 -5.766 1.00 0.00 N ATOM 567 CA GLU A 39 -0.581 -6.351 -5.487 1.00 0.00 C ATOM 568 C GLU A 39 -0.304 -7.837 -5.750 1.00 0.00 C ATOM 569 O GLU A 39 0.800 -8.320 -5.513 1.00 0.00 O ATOM 570 CB GLU A 39 -0.210 -5.989 -4.041 1.00 0.00 C ATOM 571 CG GLU A 39 1.236 -6.296 -3.668 1.00 0.00 C ATOM 572 CD GLU A 39 2.224 -5.282 -4.214 1.00 0.00 C ATOM 573 OE1 GLU A 39 2.471 -5.289 -5.438 1.00 0.00 O ATOM 574 OE2 GLU A 39 2.761 -4.488 -3.414 1.00 0.00 O ATOM 0 H GLU A 39 -2.543 -5.819 -4.939 1.00 0.00 H new ATOM 0 HA GLU A 39 0.040 -5.762 -6.162 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -0.395 -4.926 -3.886 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -0.870 -6.529 -3.363 1.00 0.00 H new ATOM 0 HG2 GLU A 39 1.324 -6.331 -2.582 1.00 0.00 H new ATOM 0 HG3 GLU A 39 1.498 -7.286 -4.041 1.00 0.00 H new ATOM 581 N ASN A 40 -1.311 -8.556 -6.251 1.00 0.00 N ATOM 582 CA ASN A 40 -1.168 -9.979 -6.554 1.00 0.00 C ATOM 583 C ASN A 40 -1.006 -10.806 -5.283 1.00 0.00 C ATOM 584 O ASN A 40 -0.341 -11.844 -5.285 1.00 0.00 O ATOM 585 CB ASN A 40 0.023 -10.210 -7.488 1.00 0.00 C ATOM 586 CG ASN A 40 -0.405 -10.414 -8.927 1.00 0.00 C ATOM 587 OD1 ASN A 40 -1.427 -11.040 -9.200 1.00 0.00 O ATOM 588 ND2 ASN A 40 0.379 -9.884 -9.857 1.00 0.00 N ATOM 0 H ASN A 40 -2.235 -8.174 -6.455 1.00 0.00 H new ATOM 0 HA ASN A 40 -2.080 -10.304 -7.054 1.00 0.00 H new ATOM 0 HB2 ASN A 40 0.698 -9.356 -7.430 1.00 0.00 H new ATOM 0 HB3 ASN A 40 0.582 -11.083 -7.151 1.00 0.00 H new ATOM 0 HD21 ASN A 40 0.142 -9.989 -10.844 1.00 0.00 H new ATOM 0 HD22 ASN A 40 1.218 -9.372 -9.585 1.00 0.00 H new ATOM 595 N LEU A 41 -1.622 -10.346 -4.202 1.00 0.00 N ATOM 596 CA LEU A 41 -1.551 -11.050 -2.926 1.00 0.00 C ATOM 597 C LEU A 41 -2.592 -12.163 -2.862 1.00 0.00 C ATOM 598 O LEU A 41 -3.793 -11.893 -2.883 1.00 0.00 O ATOM 599 CB LEU A 41 -1.794 -10.084 -1.767 1.00 0.00 C ATOM 600 CG LEU A 41 -0.563 -9.362 -1.231 1.00 0.00 C ATOM 601 CD1 LEU A 41 -0.989 -8.241 -0.300 1.00 0.00 C ATOM 602 CD2 LEU A 41 0.340 -10.342 -0.506 1.00 0.00 C ATOM 0 H LEU A 41 -2.176 -9.490 -4.182 1.00 0.00 H new ATOM 0 HA LEU A 41 -0.553 -11.481 -2.843 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -2.518 -9.336 -2.089 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -2.251 -10.638 -0.948 1.00 0.00 H new ATOM 0 HG LEU A 41 -0.007 -8.932 -2.065 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -0.105 -7.728 0.080 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -1.613 -7.533 -0.845 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -1.555 -8.656 0.534 1.00 0.00 H new ATOM 0 HD21 LEU A 41 1.217 -9.817 -0.127 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -0.203 -10.790 0.326 1.00 0.00 H new ATOM 0 HD23 LEU A 41 0.656 -11.124 -1.196 1.00 0.00 H new ATOM 614 N SER A 42 -2.144 -13.413 -2.763 1.00 0.00 N ATOM 615 CA SER A 42 -3.077 -14.532 -2.675 1.00 0.00 C ATOM 616 C SER A 42 -3.800 -14.482 -1.335 1.00 0.00 C ATOM 617 O SER A 42 -3.244 -14.026 -0.344 1.00 0.00 O ATOM 618 CB SER A 42 -2.343 -15.867 -2.851 1.00 0.00 C ATOM 619 OG SER A 42 -2.777 -16.554 -4.014 1.00 0.00 O ATOM 0 H SER A 42 -1.158 -13.673 -2.742 1.00 0.00 H new ATOM 0 HA SER A 42 -3.810 -14.451 -3.478 1.00 0.00 H new ATOM 0 HB2 SER A 42 -1.270 -15.687 -2.914 1.00 0.00 H new ATOM 0 HB3 SER A 42 -2.511 -16.493 -1.975 1.00 0.00 H new ATOM 0 HG SER A 42 -2.288 -17.399 -4.096 1.00 0.00 H new ATOM 625 N ASP A 43 -5.046 -14.931 -1.308 1.00 0.00 N ATOM 626 CA ASP A 43 -5.832 -14.911 -0.080 1.00 0.00 C ATOM 627 C ASP A 43 -5.232 -15.794 0.999 1.00 0.00 C ATOM 628 O ASP A 43 -5.182 -15.420 2.169 1.00 0.00 O ATOM 629 CB ASP A 43 -7.278 -15.317 -0.360 1.00 0.00 C ATOM 630 CG ASP A 43 -8.099 -14.163 -0.907 1.00 0.00 C ATOM 631 OD1 ASP A 43 -8.163 -13.110 -0.239 1.00 0.00 O ATOM 632 OD2 ASP A 43 -8.673 -14.315 -2.005 1.00 0.00 O ATOM 0 H ASP A 43 -5.534 -15.313 -2.118 1.00 0.00 H new ATOM 0 HA ASP A 43 -5.818 -13.887 0.294 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -7.291 -16.141 -1.073 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -7.736 -15.684 0.559 1.00 0.00 H new ATOM 637 N GLU A 44 -4.775 -16.957 0.589 1.00 0.00 N ATOM 638 CA GLU A 44 -4.166 -17.910 1.504 1.00 0.00 C ATOM 639 C GLU A 44 -2.891 -17.338 2.070 1.00 0.00 C ATOM 640 O GLU A 44 -2.674 -17.314 3.283 1.00 0.00 O ATOM 641 CB GLU A 44 -3.886 -19.228 0.772 1.00 0.00 C ATOM 642 CG GLU A 44 -2.422 -19.646 0.761 1.00 0.00 C ATOM 643 CD GLU A 44 -2.242 -21.140 0.946 1.00 0.00 C ATOM 644 OE1 GLU A 44 -3.088 -21.760 1.624 1.00 0.00 O ATOM 645 OE2 GLU A 44 -1.254 -21.689 0.415 1.00 0.00 O ATOM 0 H GLU A 44 -4.812 -17.272 -0.381 1.00 0.00 H new ATOM 0 HA GLU A 44 -4.853 -18.107 2.327 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -4.473 -20.019 1.238 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -4.233 -19.138 -0.257 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -1.968 -19.343 -0.183 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -1.891 -19.119 1.554 1.00 0.00 H new ATOM 652 N MET A 45 -2.059 -16.862 1.170 1.00 0.00 N ATOM 653 CA MET A 45 -0.800 -16.262 1.554 1.00 0.00 C ATOM 654 C MET A 45 -1.081 -15.003 2.351 1.00 0.00 C ATOM 655 O MET A 45 -0.391 -14.703 3.321 1.00 0.00 O ATOM 656 CB MET A 45 0.078 -15.975 0.331 1.00 0.00 C ATOM 657 CG MET A 45 -0.457 -14.888 -0.574 1.00 0.00 C ATOM 658 SD MET A 45 0.674 -13.500 -0.731 1.00 0.00 S ATOM 659 CE MET A 45 0.755 -12.959 0.973 1.00 0.00 C ATOM 0 H MET A 45 -2.232 -16.879 0.165 1.00 0.00 H new ATOM 0 HA MET A 45 -0.241 -16.960 2.177 1.00 0.00 H new ATOM 0 HB2 MET A 45 1.074 -15.692 0.671 1.00 0.00 H new ATOM 0 HB3 MET A 45 0.188 -16.893 -0.247 1.00 0.00 H new ATOM 0 HG2 MET A 45 -0.652 -15.306 -1.561 1.00 0.00 H new ATOM 0 HG3 MET A 45 -1.411 -14.532 -0.184 1.00 0.00 H new ATOM 0 HE1 MET A 45 1.420 -12.099 1.050 1.00 0.00 H new ATOM 0 HE2 MET A 45 -0.242 -12.679 1.314 1.00 0.00 H new ATOM 0 HE3 MET A 45 1.136 -13.769 1.594 1.00 0.00 H new ATOM 669 N TYR A 46 -2.142 -14.300 1.960 1.00 0.00 N ATOM 670 CA TYR A 46 -2.570 -13.099 2.654 1.00 0.00 C ATOM 671 C TYR A 46 -3.132 -13.476 4.020 1.00 0.00 C ATOM 672 O TYR A 46 -3.027 -12.719 4.984 1.00 0.00 O ATOM 673 CB TYR A 46 -3.623 -12.353 1.835 1.00 0.00 C ATOM 674 CG TYR A 46 -3.875 -10.942 2.309 1.00 0.00 C ATOM 675 CD1 TYR A 46 -4.400 -10.690 3.569 1.00 0.00 C ATOM 676 CD2 TYR A 46 -3.581 -9.858 1.493 1.00 0.00 C ATOM 677 CE1 TYR A 46 -4.624 -9.399 4.003 1.00 0.00 C ATOM 678 CE2 TYR A 46 -3.802 -8.567 1.917 1.00 0.00 C ATOM 679 CZ TYR A 46 -4.322 -8.338 3.173 1.00 0.00 C ATOM 680 OH TYR A 46 -4.546 -7.046 3.598 1.00 0.00 O ATOM 0 H TYR A 46 -2.722 -14.549 1.159 1.00 0.00 H new ATOM 0 HA TYR A 46 -1.712 -12.439 2.787 1.00 0.00 H new ATOM 0 HB2 TYR A 46 -3.306 -12.325 0.792 1.00 0.00 H new ATOM 0 HB3 TYR A 46 -4.559 -12.911 1.869 1.00 0.00 H new ATOM 0 HD1 TYR A 46 -4.637 -11.518 4.221 1.00 0.00 H new ATOM 0 HD2 TYR A 46 -3.172 -10.030 0.509 1.00 0.00 H new ATOM 0 HE1 TYR A 46 -5.033 -9.220 4.986 1.00 0.00 H new ATOM 0 HE2 TYR A 46 -3.569 -7.736 1.268 1.00 0.00 H new ATOM 0 HH TYR A 46 -4.645 -6.458 2.820 1.00 0.00 H new ATOM 690 N GLU A 47 -3.729 -14.665 4.086 1.00 0.00 N ATOM 691 CA GLU A 47 -4.309 -15.169 5.322 1.00 0.00 C ATOM 692 C GLU A 47 -3.223 -15.547 6.315 1.00 0.00 C ATOM 693 O GLU A 47 -3.380 -15.373 7.522 1.00 0.00 O ATOM 694 CB GLU A 47 -5.182 -16.389 5.038 1.00 0.00 C ATOM 695 CG GLU A 47 -6.547 -16.039 4.482 1.00 0.00 C ATOM 696 CD GLU A 47 -7.672 -16.377 5.443 1.00 0.00 C ATOM 697 OE1 GLU A 47 -7.446 -16.310 6.670 1.00 0.00 O ATOM 698 OE2 GLU A 47 -8.777 -16.712 4.969 1.00 0.00 O ATOM 0 H GLU A 47 -3.822 -15.298 3.291 1.00 0.00 H new ATOM 0 HA GLU A 47 -4.921 -14.377 5.753 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -4.666 -17.038 4.331 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -5.309 -16.958 5.959 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -6.579 -14.974 4.251 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -6.702 -16.574 3.545 1.00 0.00 H new ATOM 705 N ILE A 48 -2.126 -16.081 5.797 1.00 0.00 N ATOM 706 CA ILE A 48 -1.026 -16.502 6.650 1.00 0.00 C ATOM 707 C ILE A 48 -0.501 -15.335 7.486 1.00 0.00 C ATOM 708 O ILE A 48 -0.219 -15.507 8.670 1.00 0.00 O ATOM 709 CB ILE A 48 0.116 -17.138 5.818 1.00 0.00 C ATOM 710 CG1 ILE A 48 -0.352 -18.480 5.250 1.00 0.00 C ATOM 711 CG2 ILE A 48 1.375 -17.329 6.655 1.00 0.00 C ATOM 712 CD1 ILE A 48 0.086 -18.727 3.827 1.00 0.00 C ATOM 0 H ILE A 48 -1.975 -16.232 4.800 1.00 0.00 H new ATOM 0 HA ILE A 48 -1.409 -17.261 7.332 1.00 0.00 H new ATOM 0 HB ILE A 48 0.364 -16.461 5.000 1.00 0.00 H new ATOM 0 HG12 ILE A 48 0.028 -19.283 5.881 1.00 0.00 H new ATOM 0 HG13 ILE A 48 -1.440 -18.524 5.298 1.00 0.00 H new ATOM 0 HG21 ILE A 48 2.156 -17.777 6.041 1.00 0.00 H new ATOM 0 HG22 ILE A 48 1.715 -16.362 7.026 1.00 0.00 H new ATOM 0 HG23 ILE A 48 1.156 -17.984 7.498 1.00 0.00 H new ATOM 0 HD11 ILE A 48 -0.284 -19.697 3.496 1.00 0.00 H new ATOM 0 HD12 ILE A 48 -0.316 -17.946 3.182 1.00 0.00 H new ATOM 0 HD13 ILE A 48 1.175 -18.717 3.774 1.00 0.00 H new ATOM 724 N LEU A 49 -0.397 -14.148 6.895 1.00 0.00 N ATOM 725 CA LEU A 49 0.074 -12.992 7.654 1.00 0.00 C ATOM 726 C LEU A 49 -0.973 -12.588 8.672 1.00 0.00 C ATOM 727 O LEU A 49 -0.664 -12.252 9.816 1.00 0.00 O ATOM 728 CB LEU A 49 0.401 -11.784 6.760 1.00 0.00 C ATOM 729 CG LEU A 49 1.021 -12.062 5.384 1.00 0.00 C ATOM 730 CD1 LEU A 49 1.875 -13.327 5.374 1.00 0.00 C ATOM 731 CD2 LEU A 49 -0.070 -12.133 4.334 1.00 0.00 C ATOM 0 H LEU A 49 -0.626 -13.962 5.918 1.00 0.00 H new ATOM 0 HA LEU A 49 0.998 -13.293 8.149 1.00 0.00 H new ATOM 0 HB2 LEU A 49 -0.520 -11.222 6.605 1.00 0.00 H new ATOM 0 HB3 LEU A 49 1.082 -11.135 7.310 1.00 0.00 H new ATOM 0 HG LEU A 49 1.692 -11.236 5.149 1.00 0.00 H new ATOM 0 HD11 LEU A 49 2.290 -13.478 4.377 1.00 0.00 H new ATOM 0 HD12 LEU A 49 2.687 -13.223 6.094 1.00 0.00 H new ATOM 0 HD13 LEU A 49 1.258 -14.184 5.644 1.00 0.00 H new ATOM 0 HD21 LEU A 49 0.376 -12.331 3.359 1.00 0.00 H new ATOM 0 HD22 LEU A 49 -0.765 -12.935 4.585 1.00 0.00 H new ATOM 0 HD23 LEU A 49 -0.607 -11.185 4.302 1.00 0.00 H new ATOM 743 N SER A 50 -2.213 -12.619 8.225 1.00 0.00 N ATOM 744 CA SER A 50 -3.356 -12.250 9.051 1.00 0.00 C ATOM 745 C SER A 50 -3.610 -13.264 10.164 1.00 0.00 C ATOM 746 O SER A 50 -4.272 -12.955 11.155 1.00 0.00 O ATOM 747 CB SER A 50 -4.606 -12.113 8.180 1.00 0.00 C ATOM 748 OG SER A 50 -5.324 -10.937 8.507 1.00 0.00 O ATOM 0 H SER A 50 -2.462 -12.901 7.277 1.00 0.00 H new ATOM 0 HA SER A 50 -3.126 -11.294 9.521 1.00 0.00 H new ATOM 0 HB2 SER A 50 -4.320 -12.089 7.128 1.00 0.00 H new ATOM 0 HB3 SER A 50 -5.246 -12.984 8.316 1.00 0.00 H new ATOM 0 HG SER A 50 -6.118 -10.869 7.937 1.00 0.00 H new ATOM 754 N ASN A 51 -3.069 -14.472 10.008 1.00 0.00 N ATOM 755 CA ASN A 51 -3.229 -15.521 11.011 1.00 0.00 C ATOM 756 C ASN A 51 -2.060 -15.497 11.988 1.00 0.00 C ATOM 757 O ASN A 51 -2.178 -15.940 13.130 1.00 0.00 O ATOM 758 CB ASN A 51 -3.320 -16.891 10.338 1.00 0.00 C ATOM 759 CG ASN A 51 -4.751 -17.345 10.131 1.00 0.00 C ATOM 760 OD1 ASN A 51 -5.483 -17.593 11.091 1.00 0.00 O ATOM 761 ND2 ASN A 51 -5.160 -17.457 8.874 1.00 0.00 N ATOM 0 H ASN A 51 -2.516 -14.747 9.196 1.00 0.00 H new ATOM 0 HA ASN A 51 -4.153 -15.338 11.560 1.00 0.00 H new ATOM 0 HB2 ASN A 51 -2.812 -16.853 9.374 1.00 0.00 H new ATOM 0 HB3 ASN A 51 -2.794 -17.626 10.947 1.00 0.00 H new ATOM 0 HD21 ASN A 51 -6.113 -17.758 8.673 1.00 0.00 H new ATOM 0 HD22 ASN A 51 -4.521 -17.242 8.109 1.00 0.00 H new ATOM 768 N LEU A 52 -0.938 -14.957 11.530 1.00 0.00 N ATOM 769 CA LEU A 52 0.250 -14.844 12.345 1.00 0.00 C ATOM 770 C LEU A 52 0.020 -13.879 13.487 1.00 0.00 C ATOM 771 O LEU A 52 -0.919 -13.079 13.477 1.00 0.00 O ATOM 772 CB LEU A 52 1.430 -14.380 11.493 1.00 0.00 C ATOM 773 CG LEU A 52 2.215 -15.505 10.817 1.00 0.00 C ATOM 774 CD1 LEU A 52 2.586 -15.114 9.395 1.00 0.00 C ATOM 775 CD2 LEU A 52 3.461 -15.839 11.626 1.00 0.00 C ATOM 0 H LEU A 52 -0.833 -14.588 10.585 1.00 0.00 H new ATOM 0 HA LEU A 52 0.479 -15.825 12.762 1.00 0.00 H new ATOM 0 HB2 LEU A 52 1.060 -13.701 10.724 1.00 0.00 H new ATOM 0 HB3 LEU A 52 2.112 -13.808 12.122 1.00 0.00 H new ATOM 0 HG LEU A 52 1.585 -16.393 10.773 1.00 0.00 H new ATOM 0 HD11 LEU A 52 3.144 -15.926 8.928 1.00 0.00 H new ATOM 0 HD12 LEU A 52 1.679 -14.921 8.822 1.00 0.00 H new ATOM 0 HD13 LEU A 52 3.201 -14.214 9.414 1.00 0.00 H new ATOM 0 HD21 LEU A 52 4.010 -16.641 11.133 1.00 0.00 H new ATOM 0 HD22 LEU A 52 4.096 -14.956 11.698 1.00 0.00 H new ATOM 0 HD23 LEU A 52 3.170 -16.159 12.626 1.00 0.00 H new ATOM 787 N PRO A 53 0.887 -13.963 14.491 1.00 0.00 N ATOM 788 CA PRO A 53 0.822 -13.124 15.679 1.00 0.00 C ATOM 789 C PRO A 53 1.461 -11.753 15.466 1.00 0.00 C ATOM 790 O PRO A 53 1.788 -11.061 16.428 1.00 0.00 O ATOM 791 CB PRO A 53 1.614 -13.952 16.679 1.00 0.00 C ATOM 792 CG PRO A 53 2.673 -14.600 15.860 1.00 0.00 C ATOM 793 CD PRO A 53 2.021 -14.905 14.540 1.00 0.00 C ATOM 0 HA PRO A 53 -0.197 -12.893 15.988 1.00 0.00 H new ATOM 0 HB2 PRO A 53 2.043 -13.327 17.462 1.00 0.00 H new ATOM 0 HB3 PRO A 53 0.983 -14.692 17.172 1.00 0.00 H new ATOM 0 HG2 PRO A 53 3.531 -13.940 15.732 1.00 0.00 H new ATOM 0 HG3 PRO A 53 3.039 -15.509 16.338 1.00 0.00 H new ATOM 0 HD2 PRO A 53 2.708 -14.750 13.708 1.00 0.00 H new ATOM 0 HD3 PRO A 53 1.685 -15.941 14.488 1.00 0.00 H new ATOM 801 N GLU A 54 1.636 -11.378 14.195 1.00 0.00 N ATOM 802 CA GLU A 54 2.231 -10.095 13.809 1.00 0.00 C ATOM 803 C GLU A 54 3.756 -10.159 13.810 1.00 0.00 C ATOM 804 O GLU A 54 4.426 -9.134 13.694 1.00 0.00 O ATOM 805 CB GLU A 54 1.744 -8.946 14.702 1.00 0.00 C ATOM 806 CG GLU A 54 0.470 -8.284 14.200 1.00 0.00 C ATOM 807 CD GLU A 54 -0.139 -7.347 15.225 1.00 0.00 C ATOM 808 OE1 GLU A 54 0.522 -6.350 15.585 1.00 0.00 O ATOM 809 OE2 GLU A 54 -1.275 -7.612 15.670 1.00 0.00 O ATOM 0 H GLU A 54 1.367 -11.959 13.401 1.00 0.00 H new ATOM 0 HA GLU A 54 1.899 -9.892 12.791 1.00 0.00 H new ATOM 0 HB2 GLU A 54 1.573 -9.327 15.709 1.00 0.00 H new ATOM 0 HB3 GLU A 54 2.530 -8.194 14.774 1.00 0.00 H new ATOM 0 HG2 GLU A 54 0.688 -7.728 13.288 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -0.257 -9.053 13.938 1.00 0.00 H new ATOM 816 N SER A 55 4.298 -11.366 13.932 1.00 0.00 N ATOM 817 CA SER A 55 5.745 -11.550 13.937 1.00 0.00 C ATOM 818 C SER A 55 6.352 -11.065 12.622 1.00 0.00 C ATOM 819 O SER A 55 7.460 -10.527 12.598 1.00 0.00 O ATOM 820 CB SER A 55 6.093 -13.022 14.174 1.00 0.00 C ATOM 821 OG SER A 55 7.497 -13.223 14.230 1.00 0.00 O ATOM 0 H SER A 55 3.761 -12.228 14.028 1.00 0.00 H new ATOM 0 HA SER A 55 6.165 -10.957 14.749 1.00 0.00 H new ATOM 0 HB2 SER A 55 5.639 -13.359 15.106 1.00 0.00 H new ATOM 0 HB3 SER A 55 5.669 -13.630 13.375 1.00 0.00 H new ATOM 0 HG SER A 55 7.686 -14.172 14.384 1.00 0.00 H new ATOM 827 N VAL A 56 5.613 -11.244 11.531 1.00 0.00 N ATOM 828 CA VAL A 56 6.052 -10.823 10.225 1.00 0.00 C ATOM 829 C VAL A 56 5.756 -9.356 10.013 1.00 0.00 C ATOM 830 O VAL A 56 5.226 -8.667 10.887 1.00 0.00 O ATOM 831 CB VAL A 56 5.369 -11.630 9.094 1.00 0.00 C ATOM 832 CG1 VAL A 56 6.292 -11.786 7.893 1.00 0.00 C ATOM 833 CG2 VAL A 56 4.918 -12.987 9.598 1.00 0.00 C ATOM 0 H VAL A 56 4.694 -11.686 11.538 1.00 0.00 H new ATOM 0 HA VAL A 56 7.126 -11.002 10.184 1.00 0.00 H new ATOM 0 HB VAL A 56 4.490 -11.072 8.772 1.00 0.00 H new ATOM 0 HG11 VAL A 56 5.784 -12.357 7.116 1.00 0.00 H new ATOM 0 HG12 VAL A 56 6.556 -10.802 7.506 1.00 0.00 H new ATOM 0 HG13 VAL A 56 7.198 -12.311 8.196 1.00 0.00 H new ATOM 0 HG21 VAL A 56 4.441 -13.536 8.786 1.00 0.00 H new ATOM 0 HG22 VAL A 56 5.781 -13.547 9.957 1.00 0.00 H new ATOM 0 HG23 VAL A 56 4.207 -12.854 10.413 1.00 0.00 H new ATOM 843 N ALA A 57 6.090 -8.915 8.832 1.00 0.00 N ATOM 844 CA ALA A 57 5.870 -7.546 8.417 1.00 0.00 C ATOM 845 C ALA A 57 5.569 -7.490 6.929 1.00 0.00 C ATOM 846 O ALA A 57 6.314 -8.047 6.123 1.00 0.00 O ATOM 847 CB ALA A 57 7.085 -6.689 8.744 1.00 0.00 C ATOM 0 H ALA A 57 6.528 -9.498 8.118 1.00 0.00 H new ATOM 0 HA ALA A 57 5.013 -7.151 8.962 1.00 0.00 H new ATOM 0 HB1 ALA A 57 6.903 -5.663 8.425 1.00 0.00 H new ATOM 0 HB2 ALA A 57 7.265 -6.709 9.819 1.00 0.00 H new ATOM 0 HB3 ALA A 57 7.958 -7.081 8.222 1.00 0.00 H new ATOM 853 N TYR A 58 4.497 -6.805 6.556 1.00 0.00 N ATOM 854 CA TYR A 58 4.152 -6.682 5.152 1.00 0.00 C ATOM 855 C TYR A 58 4.819 -5.454 4.582 1.00 0.00 C ATOM 856 O TYR A 58 4.595 -4.342 5.043 1.00 0.00 O ATOM 857 CB TYR A 58 2.635 -6.626 4.944 1.00 0.00 C ATOM 858 CG TYR A 58 2.238 -6.423 3.499 1.00 0.00 C ATOM 859 CD1 TYR A 58 2.262 -5.158 2.932 1.00 0.00 C ATOM 860 CD2 TYR A 58 1.850 -7.492 2.701 1.00 0.00 C ATOM 861 CE1 TYR A 58 1.910 -4.960 1.612 1.00 0.00 C ATOM 862 CE2 TYR A 58 1.496 -7.302 1.380 1.00 0.00 C ATOM 863 CZ TYR A 58 1.528 -6.033 0.841 1.00 0.00 C ATOM 864 OH TYR A 58 1.177 -5.836 -0.473 1.00 0.00 O ATOM 0 H TYR A 58 3.861 -6.333 7.198 1.00 0.00 H new ATOM 0 HA TYR A 58 4.511 -7.567 4.627 1.00 0.00 H new ATOM 0 HB2 TYR A 58 2.190 -7.552 5.309 1.00 0.00 H new ATOM 0 HB3 TYR A 58 2.222 -5.815 5.545 1.00 0.00 H new ATOM 0 HD1 TYR A 58 2.561 -4.313 3.534 1.00 0.00 H new ATOM 0 HD2 TYR A 58 1.825 -8.487 3.120 1.00 0.00 H new ATOM 0 HE1 TYR A 58 1.934 -3.968 1.187 1.00 0.00 H new ATOM 0 HE2 TYR A 58 1.196 -8.143 0.772 1.00 0.00 H new ATOM 0 HH TYR A 58 1.671 -5.070 -0.832 1.00 0.00 H new ATOM 874 N THR A 59 5.657 -5.666 3.586 1.00 0.00 N ATOM 875 CA THR A 59 6.374 -4.569 2.964 1.00 0.00 C ATOM 876 C THR A 59 5.823 -4.289 1.570 1.00 0.00 C ATOM 877 O THR A 59 5.615 -5.204 0.773 1.00 0.00 O ATOM 878 CB THR A 59 7.894 -4.822 2.919 1.00 0.00 C ATOM 879 OG1 THR A 59 8.278 -5.909 3.749 1.00 0.00 O ATOM 880 CG2 THR A 59 8.699 -3.620 3.374 1.00 0.00 C ATOM 0 H THR A 59 5.858 -6.585 3.191 1.00 0.00 H new ATOM 0 HA THR A 59 6.217 -3.685 3.582 1.00 0.00 H new ATOM 0 HB THR A 59 8.106 -5.041 1.873 1.00 0.00 H new ATOM 0 HG1 THR A 59 9.248 -6.038 3.691 1.00 0.00 H new ATOM 0 HG21 THR A 59 9.762 -3.854 3.322 1.00 0.00 H new ATOM 0 HG22 THR A 59 8.482 -2.771 2.726 1.00 0.00 H new ATOM 0 HG23 THR A 59 8.432 -3.371 4.401 1.00 0.00 H new ATOM 888 N CYS A 60 5.555 -3.017 1.299 1.00 0.00 N ATOM 889 CA CYS A 60 4.997 -2.601 0.022 1.00 0.00 C ATOM 890 C CYS A 60 6.060 -2.631 -1.067 1.00 0.00 C ATOM 891 O CYS A 60 7.248 -2.782 -0.789 1.00 0.00 O ATOM 892 CB CYS A 60 4.388 -1.201 0.150 1.00 0.00 C ATOM 893 SG CYS A 60 5.600 0.119 0.398 1.00 0.00 S ATOM 0 H CYS A 60 5.717 -2.252 1.954 1.00 0.00 H new ATOM 0 HA CYS A 60 4.210 -3.300 -0.261 1.00 0.00 H new ATOM 0 HB2 CYS A 60 3.812 -0.985 -0.750 1.00 0.00 H new ATOM 0 HB3 CYS A 60 3.688 -1.197 0.986 1.00 0.00 H new ATOM 0 HG CYS A 60 5.290 0.799 1.462 1.00 0.00 H new ATOM 898 N VAL A 61 5.614 -2.529 -2.308 1.00 0.00 N ATOM 899 CA VAL A 61 6.505 -2.592 -3.458 1.00 0.00 C ATOM 900 C VAL A 61 7.679 -1.612 -3.377 1.00 0.00 C ATOM 901 O VAL A 61 8.803 -1.960 -3.740 1.00 0.00 O ATOM 902 CB VAL A 61 5.725 -2.332 -4.757 1.00 0.00 C ATOM 903 CG1 VAL A 61 4.967 -1.017 -4.669 1.00 0.00 C ATOM 904 CG2 VAL A 61 6.659 -2.339 -5.954 1.00 0.00 C ATOM 0 H VAL A 61 4.631 -2.401 -2.548 1.00 0.00 H new ATOM 0 HA VAL A 61 6.922 -3.599 -3.455 1.00 0.00 H new ATOM 0 HB VAL A 61 5.000 -3.135 -4.890 1.00 0.00 H new ATOM 0 HG11 VAL A 61 4.421 -0.849 -5.597 1.00 0.00 H new ATOM 0 HG12 VAL A 61 4.265 -1.057 -3.837 1.00 0.00 H new ATOM 0 HG13 VAL A 61 5.672 -0.201 -4.510 1.00 0.00 H new ATOM 0 HG21 VAL A 61 6.087 -2.153 -6.863 1.00 0.00 H new ATOM 0 HG22 VAL A 61 7.411 -1.560 -5.833 1.00 0.00 H new ATOM 0 HG23 VAL A 61 7.150 -3.309 -6.027 1.00 0.00 H new ATOM 914 N ASN A 62 7.423 -0.388 -2.938 1.00 0.00 N ATOM 915 CA ASN A 62 8.479 0.617 -2.857 1.00 0.00 C ATOM 916 C ASN A 62 9.504 0.269 -1.795 1.00 0.00 C ATOM 917 O ASN A 62 10.708 0.366 -2.022 1.00 0.00 O ATOM 918 CB ASN A 62 7.889 2.001 -2.591 1.00 0.00 C ATOM 919 CG ASN A 62 8.574 3.085 -3.397 1.00 0.00 C ATOM 920 OD1 ASN A 62 9.453 3.785 -2.898 1.00 0.00 O ATOM 921 ND2 ASN A 62 8.172 3.226 -4.653 1.00 0.00 N ATOM 0 H ASN A 62 6.504 -0.067 -2.635 1.00 0.00 H new ATOM 0 HA ASN A 62 8.989 0.631 -3.820 1.00 0.00 H new ATOM 0 HB2 ASN A 62 6.825 1.992 -2.830 1.00 0.00 H new ATOM 0 HB3 ASN A 62 7.975 2.232 -1.529 1.00 0.00 H new ATOM 0 HD21 ASN A 62 8.596 3.938 -5.247 1.00 0.00 H new ATOM 0 HD22 ASN A 62 7.439 2.622 -5.025 1.00 0.00 H new ATOM 928 N CYS A 63 9.024 -0.156 -0.647 1.00 0.00 N ATOM 929 CA CYS A 63 9.897 -0.545 0.437 1.00 0.00 C ATOM 930 C CYS A 63 10.621 -1.828 0.066 1.00 0.00 C ATOM 931 O CYS A 63 11.805 -2.000 0.357 1.00 0.00 O ATOM 932 CB CYS A 63 9.097 -0.716 1.722 1.00 0.00 C ATOM 933 SG CYS A 63 8.571 0.850 2.453 1.00 0.00 S ATOM 0 H CYS A 63 8.029 -0.241 -0.440 1.00 0.00 H new ATOM 0 HA CYS A 63 10.638 0.236 0.608 1.00 0.00 H new ATOM 0 HB2 CYS A 63 8.217 -1.326 1.515 1.00 0.00 H new ATOM 0 HB3 CYS A 63 9.700 -1.262 2.447 1.00 0.00 H new ATOM 0 HG CYS A 63 7.283 0.974 2.333 1.00 0.00 H new