USER MOD reduce.3.24.130724 H: found=0, std=0, add=301, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 296 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 38 CYS SG : rot 151:sc= -0.654 USER MOD Set 1.2: A 41 CYS SG : rot -49:sc= 0.734 USER MOD Set 1.3: A 59 CYS SG : rot -127:sc= -0.235 USER MOD Set 1.4: A 62 CYS SG : rot 86:sc= -1.05 USER MOD Set 2.1: A 32 HIS : no HD1:sc= 0.0259 X(o=-0.43,f=-0.54) USER MOD Set 2.2: A 35 CYS SG : rot 131:sc= -0.459 USER MOD Set 3.1: A 25 SER OG : rot 180:sc= 0 USER MOD Set 3.2: A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 ASN : amide:sc= -0.226 X(o=-0.23,f=-0.055) USER MOD Single : A 37 ASN : amide:sc= -3.55! C(o=-3.6!,f=-8.2!) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 SER OG : rot -59:sc= 0.0497 USER MOD Single : A 44 SER OG : rot 180:sc= -0.0469 USER MOD Single : A 52 THR OG1 : rot 44:sc= 0.473 USER MOD ----------------------------------------------------------------- ATOM 272 N ILE A 24 9.371 -1.282 4.365 1.00 0.00 N ATOM 273 CA ILE A 24 8.027 -1.178 4.919 1.00 0.00 C ATOM 274 C ILE A 24 7.622 -2.466 5.627 1.00 0.00 C ATOM 275 O ILE A 24 7.840 -3.563 5.114 1.00 0.00 O ATOM 276 CB ILE A 24 6.991 -0.859 3.824 1.00 0.00 C ATOM 277 CG1 ILE A 24 7.439 0.352 3.004 1.00 0.00 C ATOM 278 CG2 ILE A 24 5.625 -0.609 4.445 1.00 0.00 C ATOM 279 CD1 ILE A 24 7.603 1.611 3.826 1.00 0.00 C ATOM 0 HA ILE A 24 8.045 -0.361 5.640 1.00 0.00 H new ATOM 0 HB ILE A 24 6.914 -1.717 3.156 1.00 0.00 H new ATOM 0 HG12 ILE A 24 8.386 0.120 2.516 1.00 0.00 H new ATOM 0 HG13 ILE A 24 6.710 0.536 2.214 1.00 0.00 H new ATOM 0 HG21 ILE A 24 4.904 -0.385 3.659 1.00 0.00 H new ATOM 0 HG22 ILE A 24 5.305 -1.497 4.989 1.00 0.00 H new ATOM 0 HG23 ILE A 24 5.687 0.235 5.132 1.00 0.00 H new ATOM 0 HD11 ILE A 24 7.922 2.429 3.180 1.00 0.00 H new ATOM 0 HD12 ILE A 24 6.652 1.867 4.293 1.00 0.00 H new ATOM 0 HD13 ILE A 24 8.353 1.446 4.599 1.00 0.00 H new ATOM 291 N SER A 25 7.030 -2.324 6.808 1.00 0.00 N ATOM 292 CA SER A 25 6.596 -3.477 7.589 1.00 0.00 C ATOM 293 C SER A 25 5.167 -3.288 8.088 1.00 0.00 C ATOM 294 O SER A 25 4.804 -2.217 8.576 1.00 0.00 O ATOM 295 CB SER A 25 7.537 -3.700 8.774 1.00 0.00 C ATOM 296 OG SER A 25 6.999 -4.648 9.680 1.00 0.00 O ATOM 0 H SER A 25 6.840 -1.422 7.245 1.00 0.00 H new ATOM 0 HA SER A 25 6.623 -4.354 6.942 1.00 0.00 H new ATOM 0 HB2 SER A 25 8.506 -4.046 8.413 1.00 0.00 H new ATOM 0 HB3 SER A 25 7.708 -2.755 9.290 1.00 0.00 H new ATOM 0 HG SER A 25 7.620 -4.775 10.428 1.00 0.00 H new ATOM 302 N PHE A 26 4.359 -4.336 7.962 1.00 0.00 N ATOM 303 CA PHE A 26 2.969 -4.286 8.399 1.00 0.00 C ATOM 304 C PHE A 26 2.658 -5.433 9.356 1.00 0.00 C ATOM 305 O PHE A 26 3.501 -6.295 9.602 1.00 0.00 O ATOM 306 CB PHE A 26 2.030 -4.347 7.192 1.00 0.00 C ATOM 307 CG PHE A 26 0.616 -3.954 7.512 1.00 0.00 C ATOM 308 CD1 PHE A 26 0.339 -2.726 8.091 1.00 0.00 C ATOM 309 CD2 PHE A 26 -0.435 -4.812 7.234 1.00 0.00 C ATOM 310 CE1 PHE A 26 -0.962 -2.361 8.386 1.00 0.00 C ATOM 311 CE2 PHE A 26 -1.737 -4.453 7.526 1.00 0.00 C ATOM 312 CZ PHE A 26 -2.000 -3.226 8.104 1.00 0.00 C ATOM 0 H PHE A 26 4.643 -5.230 7.561 1.00 0.00 H new ATOM 0 HA PHE A 26 2.814 -3.344 8.925 1.00 0.00 H new ATOM 0 HB2 PHE A 26 2.413 -3.691 6.410 1.00 0.00 H new ATOM 0 HB3 PHE A 26 2.035 -5.360 6.789 1.00 0.00 H new ATOM 0 HD1 PHE A 26 1.148 -2.046 8.314 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -0.235 -5.773 6.784 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -1.165 -1.401 8.836 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -2.548 -5.131 7.303 1.00 0.00 H new ATOM 0 HZ PHE A 26 -3.017 -2.944 8.335 1.00 0.00 H new ATOM 322 N GLU A 27 1.443 -5.435 9.894 1.00 0.00 N ATOM 323 CA GLU A 27 1.021 -6.475 10.826 1.00 0.00 C ATOM 324 C GLU A 27 1.714 -7.798 10.513 1.00 0.00 C ATOM 325 O GLU A 27 2.373 -8.383 11.371 1.00 0.00 O ATOM 326 CB GLU A 27 -0.497 -6.655 10.771 1.00 0.00 C ATOM 327 CG GLU A 27 -1.272 -5.452 11.283 1.00 0.00 C ATOM 328 CD GLU A 27 -2.751 -5.739 11.449 1.00 0.00 C ATOM 329 OE1 GLU A 27 -3.097 -6.623 12.261 1.00 0.00 O ATOM 330 OE2 GLU A 27 -3.563 -5.079 10.768 1.00 0.00 O ATOM 0 H GLU A 27 0.733 -4.728 9.701 1.00 0.00 H new ATOM 0 HA GLU A 27 1.305 -6.164 11.831 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -0.793 -6.856 9.742 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -0.772 -7.531 11.359 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -0.857 -5.138 12.241 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -1.143 -4.620 10.591 1.00 0.00 H new ATOM 337 N GLU A 28 1.557 -8.264 9.277 1.00 0.00 N ATOM 338 CA GLU A 28 2.166 -9.519 8.852 1.00 0.00 C ATOM 339 C GLU A 28 2.909 -9.342 7.531 1.00 0.00 C ATOM 340 O GLU A 28 3.997 -9.886 7.341 1.00 0.00 O ATOM 341 CB GLU A 28 1.098 -10.606 8.708 1.00 0.00 C ATOM 342 CG GLU A 28 0.317 -10.864 9.985 1.00 0.00 C ATOM 343 CD GLU A 28 -0.563 -12.096 9.891 1.00 0.00 C ATOM 344 OE1 GLU A 28 -0.160 -13.063 9.212 1.00 0.00 O ATOM 345 OE2 GLU A 28 -1.655 -12.091 10.498 1.00 0.00 O ATOM 0 H GLU A 28 1.014 -7.792 8.554 1.00 0.00 H new ATOM 0 HA GLU A 28 2.883 -9.823 9.615 1.00 0.00 H new ATOM 0 HB2 GLU A 28 0.403 -10.319 7.919 1.00 0.00 H new ATOM 0 HB3 GLU A 28 1.575 -11.533 8.390 1.00 0.00 H new ATOM 0 HG2 GLU A 28 1.014 -10.982 10.815 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -0.302 -9.996 10.210 1.00 0.00 H new ATOM 352 N ARG A 29 2.313 -8.579 6.621 1.00 0.00 N ATOM 353 CA ARG A 29 2.917 -8.332 5.317 1.00 0.00 C ATOM 354 C ARG A 29 3.996 -7.257 5.412 1.00 0.00 C ATOM 355 O ARG A 29 4.152 -6.612 6.448 1.00 0.00 O ATOM 356 CB ARG A 29 1.848 -7.909 4.308 1.00 0.00 C ATOM 357 CG ARG A 29 0.893 -9.028 3.926 1.00 0.00 C ATOM 358 CD ARG A 29 0.097 -8.680 2.678 1.00 0.00 C ATOM 359 NE ARG A 29 -0.800 -9.762 2.282 1.00 0.00 N ATOM 360 CZ ARG A 29 -1.895 -9.579 1.552 1.00 0.00 C ATOM 361 NH1 ARG A 29 -2.226 -8.363 1.141 1.00 0.00 N ATOM 362 NH2 ARG A 29 -2.661 -10.614 1.232 1.00 0.00 N ATOM 0 H ARG A 29 1.413 -8.121 6.762 1.00 0.00 H new ATOM 0 HA ARG A 29 3.381 -9.258 4.978 1.00 0.00 H new ATOM 0 HB2 ARG A 29 1.275 -7.081 4.725 1.00 0.00 H new ATOM 0 HB3 ARG A 29 2.337 -7.537 3.408 1.00 0.00 H new ATOM 0 HG2 ARG A 29 1.456 -9.946 3.756 1.00 0.00 H new ATOM 0 HG3 ARG A 29 0.209 -9.222 4.752 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -0.484 -7.776 2.859 1.00 0.00 H new ATOM 0 HD3 ARG A 29 0.783 -8.460 1.860 1.00 0.00 H new ATOM 0 HE ARG A 29 -0.574 -10.710 2.582 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -1.640 -7.565 1.385 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -3.067 -8.225 0.581 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -2.409 -11.551 1.546 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -3.501 -10.473 0.672 1.00 0.00 H new ATOM 376 N GLN A 30 4.737 -7.072 4.325 1.00 0.00 N ATOM 377 CA GLN A 30 5.802 -6.076 4.287 1.00 0.00 C ATOM 378 C GLN A 30 6.066 -5.615 2.857 1.00 0.00 C ATOM 379 O GLN A 30 5.505 -6.160 1.906 1.00 0.00 O ATOM 380 CB GLN A 30 7.084 -6.646 4.896 1.00 0.00 C ATOM 381 CG GLN A 30 6.902 -7.177 6.309 1.00 0.00 C ATOM 382 CD GLN A 30 8.135 -7.890 6.828 1.00 0.00 C ATOM 383 OE1 GLN A 30 8.557 -8.906 6.275 1.00 0.00 O ATOM 384 NE2 GLN A 30 8.720 -7.360 7.896 1.00 0.00 N ATOM 0 H GLN A 30 4.620 -7.598 3.459 1.00 0.00 H new ATOM 0 HA GLN A 30 5.481 -5.215 4.873 1.00 0.00 H new ATOM 0 HB2 GLN A 30 7.453 -7.450 4.259 1.00 0.00 H new ATOM 0 HB3 GLN A 30 7.849 -5.870 4.904 1.00 0.00 H new ATOM 0 HG2 GLN A 30 6.658 -6.350 6.975 1.00 0.00 H new ATOM 0 HG3 GLN A 30 6.055 -7.863 6.329 1.00 0.00 H new ATOM 0 HE21 GLN A 30 8.336 -6.517 8.322 1.00 0.00 H new ATOM 0 HE22 GLN A 30 9.554 -7.796 8.290 1.00 0.00 H new ATOM 393 N TRP A 31 6.921 -4.610 2.714 1.00 0.00 N ATOM 394 CA TRP A 31 7.259 -4.076 1.399 1.00 0.00 C ATOM 395 C TRP A 31 8.556 -3.276 1.453 1.00 0.00 C ATOM 396 O TRP A 31 9.221 -3.223 2.488 1.00 0.00 O ATOM 397 CB TRP A 31 6.123 -3.194 0.877 1.00 0.00 C ATOM 398 CG TRP A 31 4.863 -3.954 0.594 1.00 0.00 C ATOM 399 CD1 TRP A 31 4.506 -4.538 -0.588 1.00 0.00 C ATOM 400 CD2 TRP A 31 3.793 -4.211 1.510 1.00 0.00 C ATOM 401 NE1 TRP A 31 3.278 -5.142 -0.462 1.00 0.00 N ATOM 402 CE2 TRP A 31 2.820 -4.957 0.815 1.00 0.00 C ATOM 403 CE3 TRP A 31 3.563 -3.886 2.849 1.00 0.00 C ATOM 404 CZ2 TRP A 31 1.638 -5.380 1.417 1.00 0.00 C ATOM 405 CZ3 TRP A 31 2.388 -4.306 3.444 1.00 0.00 C ATOM 406 CH2 TRP A 31 1.438 -5.047 2.729 1.00 0.00 C ATOM 0 H TRP A 31 7.393 -4.148 3.491 1.00 0.00 H new ATOM 0 HA TRP A 31 7.400 -4.916 0.719 1.00 0.00 H new ATOM 0 HB2 TRP A 31 5.912 -2.415 1.609 1.00 0.00 H new ATOM 0 HB3 TRP A 31 6.450 -2.695 -0.035 1.00 0.00 H new ATOM 0 HD1 TRP A 31 5.101 -4.527 -1.489 1.00 0.00 H new ATOM 0 HE1 TRP A 31 2.787 -5.646 -1.200 1.00 0.00 H new ATOM 0 HE3 TRP A 31 4.290 -3.317 3.409 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 0.904 -5.951 0.867 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 2.199 -4.059 4.478 1.00 0.00 H new ATOM 0 HH2 TRP A 31 0.530 -5.361 3.223 1.00 0.00 H new ATOM 417 N HIS A 32 8.910 -2.654 0.333 1.00 0.00 N ATOM 418 CA HIS A 32 10.128 -1.856 0.254 1.00 0.00 C ATOM 419 C HIS A 32 9.800 -0.387 0.000 1.00 0.00 C ATOM 420 O HIS A 32 8.854 -0.068 -0.719 1.00 0.00 O ATOM 421 CB HIS A 32 11.039 -2.385 -0.853 1.00 0.00 C ATOM 422 CG HIS A 32 11.756 -3.648 -0.486 1.00 0.00 C ATOM 423 ND1 HIS A 32 11.889 -4.716 -1.348 1.00 0.00 N ATOM 424 CD2 HIS A 32 12.384 -4.009 0.658 1.00 0.00 C ATOM 425 CE1 HIS A 32 12.565 -5.681 -0.750 1.00 0.00 C ATOM 426 NE2 HIS A 32 12.878 -5.277 0.468 1.00 0.00 N ATOM 0 H HIS A 32 8.371 -2.687 -0.532 1.00 0.00 H new ATOM 0 HA HIS A 32 10.646 -1.935 1.210 1.00 0.00 H new ATOM 0 HB2 HIS A 32 10.444 -2.562 -1.749 1.00 0.00 H new ATOM 0 HB3 HIS A 32 11.773 -1.620 -1.105 1.00 0.00 H new ATOM 0 HD2 HIS A 32 12.479 -3.412 1.553 1.00 0.00 H new ATOM 0 HE1 HIS A 32 12.818 -6.637 -1.183 1.00 0.00 H new ATOM 0 HE2 HIS A 32 13.401 -5.818 1.156 1.00 0.00 H new ATOM 434 N ASN A 33 10.588 0.502 0.597 1.00 0.00 N ATOM 435 CA ASN A 33 10.380 1.936 0.436 1.00 0.00 C ATOM 436 C ASN A 33 10.013 2.275 -1.006 1.00 0.00 C ATOM 437 O ASN A 33 9.373 3.292 -1.272 1.00 0.00 O ATOM 438 CB ASN A 33 11.637 2.704 0.848 1.00 0.00 C ATOM 439 CG ASN A 33 11.618 3.103 2.311 1.00 0.00 C ATOM 440 OD1 ASN A 33 11.872 4.257 2.655 1.00 0.00 O ATOM 441 ND2 ASN A 33 11.315 2.146 3.181 1.00 0.00 N ATOM 0 H ASN A 33 11.376 0.254 1.196 1.00 0.00 H new ATOM 0 HA ASN A 33 9.553 2.232 1.081 1.00 0.00 H new ATOM 0 HB2 ASN A 33 12.515 2.089 0.654 1.00 0.00 H new ATOM 0 HB3 ASN A 33 11.731 3.598 0.232 1.00 0.00 H new ATOM 0 HD21 ASN A 33 11.286 2.355 4.179 1.00 0.00 H new ATOM 0 HD22 ASN A 33 11.111 1.203 2.851 1.00 0.00 H new ATOM 448 N ASP A 34 10.423 1.415 -1.932 1.00 0.00 N ATOM 449 CA ASP A 34 10.137 1.621 -3.347 1.00 0.00 C ATOM 450 C ASP A 34 8.954 0.767 -3.792 1.00 0.00 C ATOM 451 O ASP A 34 7.988 1.275 -4.364 1.00 0.00 O ATOM 452 CB ASP A 34 11.368 1.289 -4.192 1.00 0.00 C ATOM 453 CG ASP A 34 11.196 1.684 -5.645 1.00 0.00 C ATOM 454 OD1 ASP A 34 10.517 2.699 -5.909 1.00 0.00 O ATOM 455 OD2 ASP A 34 11.741 0.979 -6.520 1.00 0.00 O ATOM 0 H ASP A 34 10.954 0.569 -1.728 1.00 0.00 H new ATOM 0 HA ASP A 34 9.879 2.670 -3.491 1.00 0.00 H new ATOM 0 HB2 ASP A 34 12.237 1.801 -3.780 1.00 0.00 H new ATOM 0 HB3 ASP A 34 11.570 0.220 -4.131 1.00 0.00 H new ATOM 460 N CYS A 35 9.035 -0.532 -3.527 1.00 0.00 N ATOM 461 CA CYS A 35 7.973 -1.458 -3.901 1.00 0.00 C ATOM 462 C CYS A 35 6.629 -0.998 -3.342 1.00 0.00 C ATOM 463 O CYS A 35 5.632 -0.941 -4.061 1.00 0.00 O ATOM 464 CB CYS A 35 8.293 -2.866 -3.395 1.00 0.00 C ATOM 465 SG CYS A 35 9.755 -3.622 -4.177 1.00 0.00 S ATOM 0 H CYS A 35 9.826 -0.968 -3.054 1.00 0.00 H new ATOM 0 HA CYS A 35 7.908 -1.477 -4.989 1.00 0.00 H new ATOM 0 HB2 CYS A 35 8.450 -2.826 -2.317 1.00 0.00 H new ATOM 0 HB3 CYS A 35 7.429 -3.508 -3.568 1.00 0.00 H new ATOM 0 HG CYS A 35 10.543 -4.096 -3.258 1.00 0.00 H new ATOM 470 N PHE A 36 6.611 -0.672 -2.054 1.00 0.00 N ATOM 471 CA PHE A 36 5.391 -0.218 -1.397 1.00 0.00 C ATOM 472 C PHE A 36 4.671 0.824 -2.248 1.00 0.00 C ATOM 473 O PHE A 36 5.015 2.005 -2.225 1.00 0.00 O ATOM 474 CB PHE A 36 5.714 0.366 -0.020 1.00 0.00 C ATOM 475 CG PHE A 36 4.540 0.379 0.916 1.00 0.00 C ATOM 476 CD1 PHE A 36 3.758 -0.753 1.084 1.00 0.00 C ATOM 477 CD2 PHE A 36 4.218 1.523 1.629 1.00 0.00 C ATOM 478 CE1 PHE A 36 2.677 -0.743 1.944 1.00 0.00 C ATOM 479 CE2 PHE A 36 3.137 1.538 2.491 1.00 0.00 C ATOM 480 CZ PHE A 36 2.367 0.403 2.650 1.00 0.00 C ATOM 0 H PHE A 36 7.428 -0.714 -1.444 1.00 0.00 H new ATOM 0 HA PHE A 36 4.733 -1.078 -1.273 1.00 0.00 H new ATOM 0 HB2 PHE A 36 6.521 -0.212 0.430 1.00 0.00 H new ATOM 0 HB3 PHE A 36 6.081 1.385 -0.143 1.00 0.00 H new ATOM 0 HD1 PHE A 36 3.996 -1.653 0.536 1.00 0.00 H new ATOM 0 HD2 PHE A 36 4.818 2.413 1.510 1.00 0.00 H new ATOM 0 HE1 PHE A 36 2.074 -1.631 2.064 1.00 0.00 H new ATOM 0 HE2 PHE A 36 2.895 2.436 3.039 1.00 0.00 H new ATOM 0 HZ PHE A 36 1.524 0.411 3.325 1.00 0.00 H new ATOM 490 N ASN A 37 3.669 0.377 -2.998 1.00 0.00 N ATOM 491 CA ASN A 37 2.901 1.271 -3.858 1.00 0.00 C ATOM 492 C ASN A 37 1.474 0.760 -4.036 1.00 0.00 C ATOM 493 O ASN A 37 1.231 -0.447 -4.046 1.00 0.00 O ATOM 494 CB ASN A 37 3.579 1.407 -5.223 1.00 0.00 C ATOM 495 CG ASN A 37 5.000 1.925 -5.113 1.00 0.00 C ATOM 496 OD1 ASN A 37 5.261 2.915 -4.429 1.00 0.00 O ATOM 497 ND2 ASN A 37 5.927 1.255 -5.788 1.00 0.00 N ATOM 0 H ASN A 37 3.370 -0.598 -3.028 1.00 0.00 H new ATOM 0 HA ASN A 37 2.862 2.250 -3.380 1.00 0.00 H new ATOM 0 HB2 ASN A 37 3.586 0.437 -5.720 1.00 0.00 H new ATOM 0 HB3 ASN A 37 2.996 2.082 -5.850 1.00 0.00 H new ATOM 0 HD21 ASN A 37 6.901 1.556 -5.752 1.00 0.00 H new ATOM 0 HD22 ASN A 37 5.665 0.440 -6.342 1.00 0.00 H new ATOM 504 N CYS A 38 0.533 1.688 -4.175 1.00 0.00 N ATOM 505 CA CYS A 38 -0.870 1.334 -4.352 1.00 0.00 C ATOM 506 C CYS A 38 -1.019 0.180 -5.340 1.00 0.00 C ATOM 507 O CYS A 38 -0.077 -0.168 -6.052 1.00 0.00 O ATOM 508 CB CYS A 38 -1.666 2.545 -4.842 1.00 0.00 C ATOM 509 SG CYS A 38 -3.472 2.350 -4.715 1.00 0.00 S ATOM 0 H CYS A 38 0.717 2.691 -4.168 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.263 1.016 -3.386 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -1.365 3.421 -4.267 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -1.405 2.741 -5.882 1.00 0.00 H new ATOM 0 HG CYS A 38 -4.023 3.515 -4.545 1.00 0.00 H new ATOM 514 N LYS A 39 -2.210 -0.409 -5.378 1.00 0.00 N ATOM 515 CA LYS A 39 -2.485 -1.522 -6.279 1.00 0.00 C ATOM 516 C LYS A 39 -3.440 -1.099 -7.390 1.00 0.00 C ATOM 517 O LYS A 39 -3.652 -1.834 -8.355 1.00 0.00 O ATOM 518 CB LYS A 39 -3.079 -2.699 -5.502 1.00 0.00 C ATOM 519 CG LYS A 39 -2.811 -4.049 -6.143 1.00 0.00 C ATOM 520 CD LYS A 39 -1.350 -4.448 -6.011 1.00 0.00 C ATOM 521 CE LYS A 39 -0.996 -4.800 -4.575 1.00 0.00 C ATOM 522 NZ LYS A 39 0.428 -5.214 -4.440 1.00 0.00 N ATOM 0 H LYS A 39 -3.000 -0.134 -4.795 1.00 0.00 H new ATOM 0 HA LYS A 39 -1.543 -1.832 -6.732 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -2.671 -2.699 -4.491 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -4.156 -2.557 -5.411 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -3.440 -4.806 -5.675 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -3.086 -4.013 -7.197 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -1.145 -5.302 -6.657 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -0.716 -3.630 -6.353 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -1.187 -3.940 -3.933 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -1.643 -5.606 -4.229 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 0.629 -5.446 -3.446 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 0.604 -6.050 -5.033 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 1.046 -4.436 -4.746 1.00 0.00 H new ATOM 536 N LYS A 40 -4.014 0.091 -7.250 1.00 0.00 N ATOM 537 CA LYS A 40 -4.945 0.614 -8.243 1.00 0.00 C ATOM 538 C LYS A 40 -4.260 1.635 -9.146 1.00 0.00 C ATOM 539 O LYS A 40 -4.303 1.523 -10.371 1.00 0.00 O ATOM 540 CB LYS A 40 -6.152 1.255 -7.554 1.00 0.00 C ATOM 541 CG LYS A 40 -7.437 1.151 -8.356 1.00 0.00 C ATOM 542 CD LYS A 40 -8.654 1.467 -7.503 1.00 0.00 C ATOM 543 CE LYS A 40 -9.877 0.690 -7.967 1.00 0.00 C ATOM 544 NZ LYS A 40 -10.577 1.376 -9.088 1.00 0.00 N ATOM 0 H LYS A 40 -3.851 0.712 -6.458 1.00 0.00 H new ATOM 0 HA LYS A 40 -5.286 -0.219 -8.858 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -6.300 0.781 -6.584 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -5.936 2.307 -7.365 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -7.396 1.838 -9.201 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -7.530 0.146 -8.766 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -8.442 1.226 -6.461 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -8.863 2.536 -7.547 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -9.574 -0.308 -8.284 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -10.566 0.564 -7.132 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -11.404 0.815 -9.376 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -10.888 2.319 -8.778 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -9.928 1.474 -9.895 1.00 0.00 H new ATOM 558 N CYS A 41 -3.629 2.631 -8.533 1.00 0.00 N ATOM 559 CA CYS A 41 -2.934 3.672 -9.281 1.00 0.00 C ATOM 560 C CYS A 41 -1.424 3.454 -9.241 1.00 0.00 C ATOM 561 O CYS A 41 -0.684 4.016 -10.048 1.00 0.00 O ATOM 562 CB CYS A 41 -3.276 5.051 -8.714 1.00 0.00 C ATOM 563 SG CYS A 41 -2.699 5.317 -7.007 1.00 0.00 S ATOM 0 H CYS A 41 -3.585 2.739 -7.520 1.00 0.00 H new ATOM 0 HA CYS A 41 -3.264 3.621 -10.319 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -2.839 5.815 -9.357 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -4.357 5.187 -8.746 1.00 0.00 H new ATOM 0 HG CYS A 41 -3.048 4.306 -6.268 1.00 0.00 H new ATOM 568 N SER A 42 -0.974 2.634 -8.296 1.00 0.00 N ATOM 569 CA SER A 42 0.447 2.344 -8.148 1.00 0.00 C ATOM 570 C SER A 42 1.218 3.598 -7.747 1.00 0.00 C ATOM 571 O SER A 42 2.218 3.954 -8.373 1.00 0.00 O ATOM 572 CB SER A 42 1.012 1.780 -9.453 1.00 0.00 C ATOM 573 OG SER A 42 2.276 1.175 -9.242 1.00 0.00 O ATOM 0 H SER A 42 -1.574 2.159 -7.621 1.00 0.00 H new ATOM 0 HA SER A 42 0.561 1.600 -7.359 1.00 0.00 H new ATOM 0 HB2 SER A 42 0.319 1.047 -9.866 1.00 0.00 H new ATOM 0 HB3 SER A 42 1.106 2.580 -10.188 1.00 0.00 H new ATOM 0 HG SER A 42 2.901 1.840 -8.884 1.00 0.00 H new ATOM 579 N LEU A 43 0.747 4.264 -6.699 1.00 0.00 N ATOM 580 CA LEU A 43 1.391 5.479 -6.212 1.00 0.00 C ATOM 581 C LEU A 43 2.202 5.198 -4.951 1.00 0.00 C ATOM 582 O LEU A 43 1.896 4.275 -4.197 1.00 0.00 O ATOM 583 CB LEU A 43 0.344 6.557 -5.929 1.00 0.00 C ATOM 584 CG LEU A 43 0.865 7.852 -5.305 1.00 0.00 C ATOM 585 CD1 LEU A 43 1.738 8.608 -6.294 1.00 0.00 C ATOM 586 CD2 LEU A 43 -0.293 8.723 -4.838 1.00 0.00 C ATOM 0 H LEU A 43 -0.079 3.983 -6.170 1.00 0.00 H new ATOM 0 HA LEU A 43 2.070 5.836 -6.986 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -0.156 6.804 -6.865 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -0.412 6.136 -5.266 1.00 0.00 H new ATOM 0 HG LEU A 43 1.473 7.595 -4.438 1.00 0.00 H new ATOM 0 HD11 LEU A 43 2.099 9.527 -5.832 1.00 0.00 H new ATOM 0 HD12 LEU A 43 2.587 7.987 -6.579 1.00 0.00 H new ATOM 0 HD13 LEU A 43 1.154 8.853 -7.181 1.00 0.00 H new ATOM 0 HD21 LEU A 43 0.097 9.640 -4.397 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -0.928 8.971 -5.689 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -0.878 8.182 -4.094 1.00 0.00 H new ATOM 598 N SER A 44 3.237 6.002 -4.728 1.00 0.00 N ATOM 599 CA SER A 44 4.093 5.838 -3.559 1.00 0.00 C ATOM 600 C SER A 44 3.281 5.942 -2.272 1.00 0.00 C ATOM 601 O SER A 44 2.653 6.967 -2.001 1.00 0.00 O ATOM 602 CB SER A 44 5.203 6.892 -3.562 1.00 0.00 C ATOM 603 OG SER A 44 6.020 6.775 -2.410 1.00 0.00 O ATOM 0 H SER A 44 3.503 6.773 -5.341 1.00 0.00 H new ATOM 0 HA SER A 44 4.543 4.846 -3.605 1.00 0.00 H new ATOM 0 HB2 SER A 44 5.814 6.779 -4.458 1.00 0.00 H new ATOM 0 HB3 SER A 44 4.763 7.888 -3.600 1.00 0.00 H new ATOM 0 HG SER A 44 6.722 7.458 -2.436 1.00 0.00 H new ATOM 609 N LEU A 45 3.297 4.875 -1.482 1.00 0.00 N ATOM 610 CA LEU A 45 2.562 4.844 -0.222 1.00 0.00 C ATOM 611 C LEU A 45 3.504 5.034 0.963 1.00 0.00 C ATOM 612 O LEU A 45 3.127 5.610 1.983 1.00 0.00 O ATOM 613 CB LEU A 45 1.808 3.521 -0.081 1.00 0.00 C ATOM 614 CG LEU A 45 0.626 3.317 -1.029 1.00 0.00 C ATOM 615 CD1 LEU A 45 0.068 1.909 -0.892 1.00 0.00 C ATOM 616 CD2 LEU A 45 -0.457 4.351 -0.761 1.00 0.00 C ATOM 0 H LEU A 45 3.811 4.019 -1.691 1.00 0.00 H new ATOM 0 HA LEU A 45 1.845 5.665 -0.228 1.00 0.00 H new ATOM 0 HB2 LEU A 45 2.515 2.705 -0.233 1.00 0.00 H new ATOM 0 HB3 LEU A 45 1.444 3.441 0.943 1.00 0.00 H new ATOM 0 HG LEU A 45 0.979 3.447 -2.052 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -0.772 1.783 -1.574 1.00 0.00 H new ATOM 0 HD12 LEU A 45 0.845 1.184 -1.135 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -0.269 1.749 0.132 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -1.290 4.191 -1.445 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -0.807 4.253 0.267 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -0.051 5.351 -0.912 1.00 0.00 H new ATOM 628 N VAL A 46 4.733 4.548 0.819 1.00 0.00 N ATOM 629 CA VAL A 46 5.731 4.668 1.876 1.00 0.00 C ATOM 630 C VAL A 46 5.673 6.042 2.534 1.00 0.00 C ATOM 631 O VAL A 46 6.044 7.047 1.930 1.00 0.00 O ATOM 632 CB VAL A 46 7.153 4.429 1.335 1.00 0.00 C ATOM 633 CG1 VAL A 46 7.441 5.356 0.163 1.00 0.00 C ATOM 634 CG2 VAL A 46 8.182 4.618 2.439 1.00 0.00 C ATOM 0 H VAL A 46 5.061 4.068 -0.019 1.00 0.00 H new ATOM 0 HA VAL A 46 5.499 3.904 2.618 1.00 0.00 H new ATOM 0 HB VAL A 46 7.220 3.401 0.980 1.00 0.00 H new ATOM 0 HG11 VAL A 46 8.450 5.173 -0.206 1.00 0.00 H new ATOM 0 HG12 VAL A 46 6.723 5.168 -0.635 1.00 0.00 H new ATOM 0 HG13 VAL A 46 7.357 6.392 0.490 1.00 0.00 H new ATOM 0 HG21 VAL A 46 9.181 4.445 2.039 1.00 0.00 H new ATOM 0 HG22 VAL A 46 8.117 5.635 2.827 1.00 0.00 H new ATOM 0 HG23 VAL A 46 7.986 3.910 3.244 1.00 0.00 H new ATOM 644 N GLY A 47 5.204 6.077 3.778 1.00 0.00 N ATOM 645 CA GLY A 47 5.106 7.333 4.498 1.00 0.00 C ATOM 646 C GLY A 47 3.756 8.000 4.320 1.00 0.00 C ATOM 647 O GLY A 47 3.653 9.226 4.351 1.00 0.00 O ATOM 0 H GLY A 47 4.890 5.258 4.299 1.00 0.00 H new ATOM 0 HA2 GLY A 47 5.283 7.155 5.559 1.00 0.00 H new ATOM 0 HA3 GLY A 47 5.889 8.008 4.153 1.00 0.00 H new ATOM 651 N ARG A 48 2.719 7.191 4.132 1.00 0.00 N ATOM 652 CA ARG A 48 1.369 7.710 3.946 1.00 0.00 C ATOM 653 C ARG A 48 0.349 6.849 4.685 1.00 0.00 C ATOM 654 O ARG A 48 0.683 5.792 5.218 1.00 0.00 O ATOM 655 CB ARG A 48 1.023 7.766 2.457 1.00 0.00 C ATOM 656 CG ARG A 48 2.059 8.494 1.617 1.00 0.00 C ATOM 657 CD ARG A 48 1.470 8.979 0.302 1.00 0.00 C ATOM 658 NE ARG A 48 0.527 10.077 0.496 1.00 0.00 N ATOM 659 CZ ARG A 48 0.438 11.122 -0.318 1.00 0.00 C ATOM 660 NH1 ARG A 48 1.231 11.211 -1.377 1.00 0.00 N ATOM 661 NH2 ARG A 48 -0.446 12.081 -0.075 1.00 0.00 N ATOM 0 H ARG A 48 2.787 6.174 4.104 1.00 0.00 H new ATOM 0 HA ARG A 48 1.334 8.718 4.358 1.00 0.00 H new ATOM 0 HB2 ARG A 48 0.912 6.749 2.080 1.00 0.00 H new ATOM 0 HB3 ARG A 48 0.058 8.258 2.335 1.00 0.00 H new ATOM 0 HG2 ARG A 48 2.451 9.343 2.177 1.00 0.00 H new ATOM 0 HG3 ARG A 48 2.899 7.829 1.417 1.00 0.00 H new ATOM 0 HD2 ARG A 48 2.275 9.305 -0.357 1.00 0.00 H new ATOM 0 HD3 ARG A 48 0.965 8.151 -0.196 1.00 0.00 H new ATOM 0 HE ARG A 48 -0.098 10.039 1.301 1.00 0.00 H new ATOM 0 HH11 ARG A 48 1.911 10.475 -1.568 1.00 0.00 H new ATOM 0 HH12 ARG A 48 1.161 12.015 -2.001 1.00 0.00 H new ATOM 0 HH21 ARG A 48 -1.058 12.016 0.738 1.00 0.00 H new ATOM 0 HH22 ARG A 48 -0.513 12.883 -0.701 1.00 0.00 H new ATOM 675 N GLY A 49 -0.898 7.310 4.712 1.00 0.00 N ATOM 676 CA GLY A 49 -1.948 6.570 5.388 1.00 0.00 C ATOM 677 C GLY A 49 -2.567 5.504 4.506 1.00 0.00 C ATOM 678 O GLY A 49 -3.788 5.432 4.370 1.00 0.00 O ATOM 0 H GLY A 49 -1.200 8.182 4.278 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -1.540 6.103 6.284 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -2.724 7.263 5.714 1.00 0.00 H new ATOM 682 N PHE A 50 -1.722 4.674 3.903 1.00 0.00 N ATOM 683 CA PHE A 50 -2.192 3.608 3.026 1.00 0.00 C ATOM 684 C PHE A 50 -3.247 2.755 3.726 1.00 0.00 C ATOM 685 O PHE A 50 -3.264 2.650 4.953 1.00 0.00 O ATOM 686 CB PHE A 50 -1.021 2.729 2.583 1.00 0.00 C ATOM 687 CG PHE A 50 -0.290 2.084 3.725 1.00 0.00 C ATOM 688 CD1 PHE A 50 0.755 2.740 4.355 1.00 0.00 C ATOM 689 CD2 PHE A 50 -0.647 0.821 4.169 1.00 0.00 C ATOM 690 CE1 PHE A 50 1.431 2.150 5.407 1.00 0.00 C ATOM 691 CE2 PHE A 50 0.024 0.225 5.220 1.00 0.00 C ATOM 692 CZ PHE A 50 1.065 0.890 5.839 1.00 0.00 C ATOM 0 H PHE A 50 -0.708 4.719 4.006 1.00 0.00 H new ATOM 0 HA PHE A 50 -2.645 4.067 2.147 1.00 0.00 H new ATOM 0 HB2 PHE A 50 -1.393 1.952 1.915 1.00 0.00 H new ATOM 0 HB3 PHE A 50 -0.320 3.334 2.009 1.00 0.00 H new ATOM 0 HD1 PHE A 50 1.045 3.725 4.020 1.00 0.00 H new ATOM 0 HD2 PHE A 50 -1.459 0.296 3.688 1.00 0.00 H new ATOM 0 HE1 PHE A 50 2.243 2.673 5.890 1.00 0.00 H new ATOM 0 HE2 PHE A 50 -0.265 -0.759 5.557 1.00 0.00 H new ATOM 0 HZ PHE A 50 1.592 0.425 6.659 1.00 0.00 H new ATOM 702 N LEU A 51 -4.126 2.146 2.937 1.00 0.00 N ATOM 703 CA LEU A 51 -5.185 1.302 3.479 1.00 0.00 C ATOM 704 C LEU A 51 -4.845 -0.175 3.308 1.00 0.00 C ATOM 705 O LEU A 51 -3.789 -0.523 2.778 1.00 0.00 O ATOM 706 CB LEU A 51 -6.515 1.614 2.791 1.00 0.00 C ATOM 707 CG LEU A 51 -6.982 3.068 2.860 1.00 0.00 C ATOM 708 CD1 LEU A 51 -6.464 3.853 1.664 1.00 0.00 C ATOM 709 CD2 LEU A 51 -8.500 3.138 2.928 1.00 0.00 C ATOM 0 H LEU A 51 -4.126 2.221 1.920 1.00 0.00 H new ATOM 0 HA LEU A 51 -5.276 1.514 4.544 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -6.434 1.329 1.742 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -7.287 0.984 3.234 1.00 0.00 H new ATOM 0 HG LEU A 51 -6.576 3.517 3.767 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -6.807 4.886 1.731 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -5.374 3.832 1.659 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -6.840 3.405 0.744 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -8.814 4.181 2.977 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -8.926 2.672 2.040 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -8.849 2.612 3.817 1.00 0.00 H new ATOM 721 N THR A 52 -5.747 -1.041 3.759 1.00 0.00 N ATOM 722 CA THR A 52 -5.544 -2.480 3.655 1.00 0.00 C ATOM 723 C THR A 52 -6.751 -3.162 3.021 1.00 0.00 C ATOM 724 O THR A 52 -7.754 -3.413 3.688 1.00 0.00 O ATOM 725 CB THR A 52 -5.279 -3.111 5.035 1.00 0.00 C ATOM 726 OG1 THR A 52 -6.307 -2.727 5.955 1.00 0.00 O ATOM 727 CG2 THR A 52 -3.922 -2.681 5.574 1.00 0.00 C ATOM 0 H THR A 52 -6.626 -0.770 4.200 1.00 0.00 H new ATOM 0 HA THR A 52 -4.671 -2.630 3.021 1.00 0.00 H new ATOM 0 HB THR A 52 -5.281 -4.195 4.921 1.00 0.00 H new ATOM 0 HG1 THR A 52 -7.181 -2.801 5.518 1.00 0.00 H new ATOM 0 HG21 THR A 52 -3.756 -3.139 6.549 1.00 0.00 H new ATOM 0 HG22 THR A 52 -3.139 -3.000 4.886 1.00 0.00 H new ATOM 0 HG23 THR A 52 -3.897 -1.596 5.673 1.00 0.00 H new ATOM 735 N GLU A 53 -6.647 -3.459 1.730 1.00 0.00 N ATOM 736 CA GLU A 53 -7.732 -4.112 1.007 1.00 0.00 C ATOM 737 C GLU A 53 -7.801 -5.597 1.354 1.00 0.00 C ATOM 738 O GLU A 53 -6.871 -6.152 1.939 1.00 0.00 O ATOM 739 CB GLU A 53 -7.547 -3.938 -0.502 1.00 0.00 C ATOM 740 CG GLU A 53 -8.828 -4.122 -1.298 1.00 0.00 C ATOM 741 CD GLU A 53 -8.713 -3.602 -2.718 1.00 0.00 C ATOM 742 OE1 GLU A 53 -7.588 -3.599 -3.259 1.00 0.00 O ATOM 743 OE2 GLU A 53 -9.749 -3.199 -3.287 1.00 0.00 O ATOM 0 H GLU A 53 -5.823 -3.258 1.163 1.00 0.00 H new ATOM 0 HA GLU A 53 -8.669 -3.642 1.307 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -7.147 -2.943 -0.698 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -6.805 -4.655 -0.853 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -9.087 -5.180 -1.323 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -9.643 -3.606 -0.791 1.00 0.00 H new ATOM 750 N ARG A 54 -8.909 -6.233 0.988 1.00 0.00 N ATOM 751 CA ARG A 54 -9.101 -7.652 1.262 1.00 0.00 C ATOM 752 C ARG A 54 -7.776 -8.405 1.182 1.00 0.00 C ATOM 753 O ARG A 54 -7.262 -8.887 2.191 1.00 0.00 O ATOM 754 CB ARG A 54 -10.102 -8.253 0.273 1.00 0.00 C ATOM 755 CG ARG A 54 -11.434 -7.523 0.237 1.00 0.00 C ATOM 756 CD ARG A 54 -12.474 -8.301 -0.554 1.00 0.00 C ATOM 757 NE ARG A 54 -12.432 -7.979 -1.978 1.00 0.00 N ATOM 758 CZ ARG A 54 -13.467 -8.132 -2.797 1.00 0.00 C ATOM 759 NH1 ARG A 54 -14.618 -8.600 -2.336 1.00 0.00 N ATOM 760 NH2 ARG A 54 -13.351 -7.817 -4.081 1.00 0.00 N ATOM 0 H ARG A 54 -9.687 -5.788 0.501 1.00 0.00 H new ATOM 0 HA ARG A 54 -9.495 -7.751 2.273 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -9.664 -8.243 -0.725 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -10.276 -9.297 0.534 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -11.792 -7.366 1.255 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -11.298 -6.538 -0.209 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -12.307 -9.370 -0.419 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -13.467 -8.081 -0.162 1.00 0.00 H new ATOM 0 HE ARG A 54 -11.560 -7.617 -2.365 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -14.711 -8.844 -1.350 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -15.411 -8.716 -2.967 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -12.467 -7.457 -4.440 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -14.146 -7.935 -4.709 1.00 0.00 H new ATOM 774 N ASP A 55 -7.229 -8.503 -0.025 1.00 0.00 N ATOM 775 CA ASP A 55 -5.964 -9.196 -0.237 1.00 0.00 C ATOM 776 C ASP A 55 -4.967 -8.298 -0.962 1.00 0.00 C ATOM 777 O ASP A 55 -4.067 -8.781 -1.651 1.00 0.00 O ATOM 778 CB ASP A 55 -6.190 -10.479 -1.039 1.00 0.00 C ATOM 779 CG ASP A 55 -6.766 -11.597 -0.192 1.00 0.00 C ATOM 780 OD1 ASP A 55 -7.841 -11.392 0.408 1.00 0.00 O ATOM 781 OD2 ASP A 55 -6.140 -12.677 -0.129 1.00 0.00 O ATOM 0 H ASP A 55 -7.642 -8.111 -0.871 1.00 0.00 H new ATOM 0 HA ASP A 55 -5.551 -9.453 0.738 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -6.865 -10.271 -1.869 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -5.244 -10.805 -1.472 1.00 0.00 H new ATOM 786 N ASP A 56 -5.133 -6.989 -0.803 1.00 0.00 N ATOM 787 CA ASP A 56 -4.247 -6.023 -1.442 1.00 0.00 C ATOM 788 C ASP A 56 -4.236 -4.705 -0.673 1.00 0.00 C ATOM 789 O ASP A 56 -4.960 -4.542 0.309 1.00 0.00 O ATOM 790 CB ASP A 56 -4.681 -5.780 -2.888 1.00 0.00 C ATOM 791 CG ASP A 56 -4.405 -6.972 -3.783 1.00 0.00 C ATOM 792 OD1 ASP A 56 -3.295 -7.044 -4.351 1.00 0.00 O ATOM 793 OD2 ASP A 56 -5.299 -7.834 -3.916 1.00 0.00 O ATOM 0 H ASP A 56 -5.873 -6.573 -0.237 1.00 0.00 H new ATOM 0 HA ASP A 56 -3.238 -6.434 -1.438 1.00 0.00 H new ATOM 0 HB2 ASP A 56 -5.746 -5.551 -2.911 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -4.159 -4.907 -3.279 1.00 0.00 H new ATOM 798 N ILE A 57 -3.408 -3.769 -1.126 1.00 0.00 N ATOM 799 CA ILE A 57 -3.303 -2.467 -0.481 1.00 0.00 C ATOM 800 C ILE A 57 -3.675 -1.345 -1.444 1.00 0.00 C ATOM 801 O ILE A 57 -3.607 -1.509 -2.662 1.00 0.00 O ATOM 802 CB ILE A 57 -1.880 -2.217 0.055 1.00 0.00 C ATOM 803 CG1 ILE A 57 -0.849 -2.432 -1.055 1.00 0.00 C ATOM 804 CG2 ILE A 57 -1.592 -3.130 1.237 1.00 0.00 C ATOM 805 CD1 ILE A 57 0.485 -1.777 -0.775 1.00 0.00 C ATOM 0 H ILE A 57 -2.801 -3.889 -1.937 1.00 0.00 H new ATOM 0 HA ILE A 57 -4.002 -2.472 0.355 1.00 0.00 H new ATOM 0 HB ILE A 57 -1.811 -1.183 0.394 1.00 0.00 H new ATOM 0 HG12 ILE A 57 -0.697 -3.502 -1.196 1.00 0.00 H new ATOM 0 HG13 ILE A 57 -1.248 -2.041 -1.991 1.00 0.00 H new ATOM 0 HG21 ILE A 57 -0.583 -2.942 1.605 1.00 0.00 H new ATOM 0 HG22 ILE A 57 -2.311 -2.933 2.032 1.00 0.00 H new ATOM 0 HG23 ILE A 57 -1.675 -4.170 0.922 1.00 0.00 H new ATOM 0 HD11 ILE A 57 1.166 -1.971 -1.603 1.00 0.00 H new ATOM 0 HD12 ILE A 57 0.346 -0.702 -0.663 1.00 0.00 H new ATOM 0 HD13 ILE A 57 0.905 -2.186 0.144 1.00 0.00 H new ATOM 817 N LEU A 58 -4.068 -0.203 -0.889 1.00 0.00 N ATOM 818 CA LEU A 58 -4.450 0.949 -1.699 1.00 0.00 C ATOM 819 C LEU A 58 -4.099 2.253 -0.990 1.00 0.00 C ATOM 820 O LEU A 58 -3.766 2.258 0.196 1.00 0.00 O ATOM 821 CB LEU A 58 -5.949 0.908 -2.004 1.00 0.00 C ATOM 822 CG LEU A 58 -6.468 -0.377 -2.648 1.00 0.00 C ATOM 823 CD1 LEU A 58 -7.936 -0.587 -2.313 1.00 0.00 C ATOM 824 CD2 LEU A 58 -6.263 -0.339 -4.155 1.00 0.00 C ATOM 0 H LEU A 58 -4.130 -0.050 0.118 1.00 0.00 H new ATOM 0 HA LEU A 58 -3.894 0.905 -2.635 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -6.493 1.070 -1.074 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -6.188 1.743 -2.663 1.00 0.00 H new ATOM 0 HG LEU A 58 -5.901 -1.217 -2.246 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -8.288 -1.507 -2.780 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -8.056 -0.660 -1.232 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -8.518 0.255 -2.686 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -6.638 -1.262 -4.597 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -6.803 0.510 -4.574 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -5.200 -0.237 -4.375 1.00 0.00 H new ATOM 836 N CYS A 59 -4.178 3.359 -1.723 1.00 0.00 N ATOM 837 CA CYS A 59 -3.871 4.670 -1.165 1.00 0.00 C ATOM 838 C CYS A 59 -5.149 5.428 -0.819 1.00 0.00 C ATOM 839 O CYS A 59 -6.222 5.164 -1.362 1.00 0.00 O ATOM 840 CB CYS A 59 -3.034 5.484 -2.153 1.00 0.00 C ATOM 841 SG CYS A 59 -3.946 6.017 -3.638 1.00 0.00 S ATOM 0 H CYS A 59 -4.452 3.373 -2.705 1.00 0.00 H new ATOM 0 HA CYS A 59 -3.299 4.522 -0.249 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -2.645 6.365 -1.643 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -2.175 4.889 -2.462 1.00 0.00 H new ATOM 0 HG CYS A 59 -3.295 5.650 -4.702 1.00 0.00 H new ATOM 846 N PRO A 60 -5.034 6.391 0.107 1.00 0.00 N ATOM 847 CA PRO A 60 -6.170 7.207 0.545 1.00 0.00 C ATOM 848 C PRO A 60 -6.975 7.759 -0.627 1.00 0.00 C ATOM 849 O PRO A 60 -8.198 7.874 -0.552 1.00 0.00 O ATOM 850 CB PRO A 60 -5.508 8.348 1.323 1.00 0.00 C ATOM 851 CG PRO A 60 -4.218 7.779 1.804 1.00 0.00 C ATOM 852 CD PRO A 60 -3.786 6.759 0.796 1.00 0.00 C ATOM 0 HA PRO A 60 -6.884 6.629 1.132 1.00 0.00 H new ATOM 0 HB2 PRO A 60 -5.344 9.218 0.687 1.00 0.00 H new ATOM 0 HB3 PRO A 60 -6.132 8.674 2.155 1.00 0.00 H new ATOM 0 HG2 PRO A 60 -3.466 8.561 1.907 1.00 0.00 H new ATOM 0 HG3 PRO A 60 -4.340 7.323 2.786 1.00 0.00 H new ATOM 0 HD2 PRO A 60 -3.052 7.169 0.102 1.00 0.00 H new ATOM 0 HD3 PRO A 60 -3.324 5.895 1.274 1.00 0.00 H new ATOM 860 N ASP A 61 -6.280 8.098 -1.707 1.00 0.00 N ATOM 861 CA ASP A 61 -6.931 8.636 -2.896 1.00 0.00 C ATOM 862 C ASP A 61 -7.845 7.595 -3.534 1.00 0.00 C ATOM 863 O ASP A 61 -8.905 7.926 -4.066 1.00 0.00 O ATOM 864 CB ASP A 61 -5.884 9.102 -3.910 1.00 0.00 C ATOM 865 CG ASP A 61 -5.179 10.370 -3.471 1.00 0.00 C ATOM 866 OD1 ASP A 61 -5.742 11.102 -2.630 1.00 0.00 O ATOM 867 OD2 ASP A 61 -4.064 10.632 -3.969 1.00 0.00 O ATOM 0 H ASP A 61 -5.267 8.010 -1.784 1.00 0.00 H new ATOM 0 HA ASP A 61 -7.538 9.489 -2.593 1.00 0.00 H new ATOM 0 HB2 ASP A 61 -5.147 8.312 -4.057 1.00 0.00 H new ATOM 0 HB3 ASP A 61 -6.365 9.272 -4.873 1.00 0.00 H new ATOM 872 N CYS A 62 -7.428 6.334 -3.478 1.00 0.00 N ATOM 873 CA CYS A 62 -8.207 5.244 -4.051 1.00 0.00 C ATOM 874 C CYS A 62 -9.224 4.714 -3.044 1.00 0.00 C ATOM 875 O CYS A 62 -10.419 4.651 -3.327 1.00 0.00 O ATOM 876 CB CYS A 62 -7.283 4.111 -4.503 1.00 0.00 C ATOM 877 SG CYS A 62 -6.316 4.492 -5.998 1.00 0.00 S ATOM 0 H CYS A 62 -6.554 6.042 -3.041 1.00 0.00 H new ATOM 0 HA CYS A 62 -8.746 5.632 -4.916 1.00 0.00 H new ATOM 0 HB2 CYS A 62 -6.597 3.870 -3.691 1.00 0.00 H new ATOM 0 HB3 CYS A 62 -7.882 3.220 -4.688 1.00 0.00 H new ATOM 0 HG CYS A 62 -5.229 5.121 -5.663 1.00 0.00 H new ATOM 882 N GLY A 63 -8.739 4.334 -1.865 1.00 0.00 N ATOM 883 CA GLY A 63 -9.618 3.816 -0.834 1.00 0.00 C ATOM 884 C GLY A 63 -10.764 4.757 -0.521 1.00 0.00 C ATOM 885 O GLY A 63 -11.905 4.325 -0.355 1.00 0.00 O ATOM 0 H GLY A 63 -7.753 4.376 -1.606 1.00 0.00 H new ATOM 0 HA2 GLY A 63 -10.019 2.854 -1.153 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -9.042 3.636 0.074 1.00 0.00 H new