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 -51:sc= 0.697 USER MOD Set 1.3: A 59 CYS SG : rot -128:sc= 0.0808 USER MOD Set 1.4: A 62 CYS SG : rot 85:sc= -0.559 USER MOD Set 2.1: A 32 HIS : no HD1:sc= -0.0943 X(o=-1.4,f=-1.3) USER MOD Set 2.2: A 35 CYS SG : rot 180:sc= -1.31 USER MOD Single : A 25 SER OG : rot 35:sc= 0.0568 USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 ASN : amide:sc= 0 X(o=0,f=-0.15) USER MOD Single : A 37 ASN : amide:sc= -4.74 K(o=-4.7,f=-7.3!) 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 -61:sc= 0.0783 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 52 THR OG1 : rot 46:sc= 0.242 USER MOD ----------------------------------------------------------------- ATOM 272 N ILE A 24 9.456 -1.409 4.491 1.00 0.00 N ATOM 273 CA ILE A 24 8.092 -1.237 4.974 1.00 0.00 C ATOM 274 C ILE A 24 7.587 -2.503 5.657 1.00 0.00 C ATOM 275 O ILE A 24 7.536 -3.572 5.048 1.00 0.00 O ATOM 276 CB ILE A 24 7.131 -0.868 3.828 1.00 0.00 C ATOM 277 CG1 ILE A 24 7.591 0.422 3.145 1.00 0.00 C ATOM 278 CG2 ILE A 24 5.712 -0.718 4.354 1.00 0.00 C ATOM 279 CD1 ILE A 24 7.546 1.634 4.049 1.00 0.00 C ATOM 0 HA ILE A 24 8.114 -0.421 5.696 1.00 0.00 H new ATOM 0 HB ILE A 24 7.141 -1.671 3.091 1.00 0.00 H new ATOM 0 HG12 ILE A 24 8.610 0.288 2.782 1.00 0.00 H new ATOM 0 HG13 ILE A 24 6.963 0.606 2.273 1.00 0.00 H new ATOM 0 HG21 ILE A 24 5.045 -0.457 3.532 1.00 0.00 H new ATOM 0 HG22 ILE A 24 5.388 -1.658 4.800 1.00 0.00 H new ATOM 0 HG23 ILE A 24 5.685 0.069 5.107 1.00 0.00 H new ATOM 0 HD11 ILE A 24 7.885 2.511 3.498 1.00 0.00 H new ATOM 0 HD12 ILE A 24 6.524 1.794 4.392 1.00 0.00 H new ATOM 0 HD13 ILE A 24 8.196 1.471 4.909 1.00 0.00 H new ATOM 291 N SER A 25 7.213 -2.376 6.926 1.00 0.00 N ATOM 292 CA SER A 25 6.713 -3.511 7.694 1.00 0.00 C ATOM 293 C SER A 25 5.286 -3.257 8.171 1.00 0.00 C ATOM 294 O SER A 25 4.999 -2.232 8.789 1.00 0.00 O ATOM 295 CB SER A 25 7.623 -3.783 8.893 1.00 0.00 C ATOM 296 OG SER A 25 7.868 -2.596 9.627 1.00 0.00 O ATOM 0 H SER A 25 7.247 -1.498 7.445 1.00 0.00 H new ATOM 0 HA SER A 25 6.710 -4.386 7.044 1.00 0.00 H new ATOM 0 HB2 SER A 25 7.162 -4.527 9.542 1.00 0.00 H new ATOM 0 HB3 SER A 25 8.568 -4.203 8.548 1.00 0.00 H new ATOM 0 HG SER A 25 7.069 -2.028 9.607 1.00 0.00 H new ATOM 302 N PHE A 26 4.395 -4.200 7.880 1.00 0.00 N ATOM 303 CA PHE A 26 2.998 -4.080 8.278 1.00 0.00 C ATOM 304 C PHE A 26 2.606 -5.202 9.234 1.00 0.00 C ATOM 305 O PHE A 26 3.410 -6.085 9.533 1.00 0.00 O ATOM 306 CB PHE A 26 2.091 -4.104 7.046 1.00 0.00 C ATOM 307 CG PHE A 26 0.710 -3.574 7.307 1.00 0.00 C ATOM 308 CD1 PHE A 26 0.525 -2.277 7.757 1.00 0.00 C ATOM 309 CD2 PHE A 26 -0.403 -4.374 7.103 1.00 0.00 C ATOM 310 CE1 PHE A 26 -0.744 -1.786 7.999 1.00 0.00 C ATOM 311 CE2 PHE A 26 -1.675 -3.888 7.342 1.00 0.00 C ATOM 312 CZ PHE A 26 -1.846 -2.593 7.792 1.00 0.00 C ATOM 0 H PHE A 26 4.616 -5.055 7.370 1.00 0.00 H new ATOM 0 HA PHE A 26 2.874 -3.128 8.794 1.00 0.00 H new ATOM 0 HB2 PHE A 26 2.553 -3.516 6.253 1.00 0.00 H new ATOM 0 HB3 PHE A 26 2.015 -5.128 6.681 1.00 0.00 H new ATOM 0 HD1 PHE A 26 1.383 -1.642 7.921 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -0.275 -5.388 6.754 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -0.874 -0.773 8.349 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -2.535 -4.520 7.177 1.00 0.00 H new ATOM 0 HZ PHE A 26 -2.839 -2.212 7.981 1.00 0.00 H new ATOM 322 N GLU A 27 1.366 -5.160 9.710 1.00 0.00 N ATOM 323 CA GLU A 27 0.868 -6.173 10.634 1.00 0.00 C ATOM 324 C GLU A 27 1.497 -7.532 10.342 1.00 0.00 C ATOM 325 O GLU A 27 2.095 -8.152 11.220 1.00 0.00 O ATOM 326 CB GLU A 27 -0.656 -6.274 10.542 1.00 0.00 C ATOM 327 CG GLU A 27 -1.381 -5.057 11.092 1.00 0.00 C ATOM 328 CD GLU A 27 -1.375 -5.010 12.608 1.00 0.00 C ATOM 329 OE1 GLU A 27 -1.726 -6.033 13.233 1.00 0.00 O ATOM 330 OE2 GLU A 27 -1.020 -3.953 13.168 1.00 0.00 O ATOM 0 H GLU A 27 0.688 -4.436 9.472 1.00 0.00 H new ATOM 0 HA GLU A 27 1.145 -5.873 11.645 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -0.940 -6.415 9.499 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -0.986 -7.159 11.085 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -0.913 -4.153 10.702 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -2.411 -5.061 10.736 1.00 0.00 H new ATOM 337 N GLU A 28 1.357 -7.988 9.101 1.00 0.00 N ATOM 338 CA GLU A 28 1.910 -9.274 8.693 1.00 0.00 C ATOM 339 C GLU A 28 2.684 -9.144 7.385 1.00 0.00 C ATOM 340 O GLU A 28 3.778 -9.689 7.241 1.00 0.00 O ATOM 341 CB GLU A 28 0.794 -10.309 8.537 1.00 0.00 C ATOM 342 CG GLU A 28 -0.029 -10.512 9.798 1.00 0.00 C ATOM 343 CD GLU A 28 -0.815 -11.808 9.780 1.00 0.00 C ATOM 344 OE1 GLU A 28 -1.431 -12.113 8.738 1.00 0.00 O ATOM 345 OE2 GLU A 28 -0.813 -12.518 10.808 1.00 0.00 O ATOM 0 H GLU A 28 0.866 -7.486 8.361 1.00 0.00 H new ATOM 0 HA GLU A 28 2.598 -9.607 9.470 1.00 0.00 H new ATOM 0 HB2 GLU A 28 0.133 -9.999 7.728 1.00 0.00 H new ATOM 0 HB3 GLU A 28 1.233 -11.262 8.242 1.00 0.00 H new ATOM 0 HG2 GLU A 28 0.633 -10.505 10.664 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -0.718 -9.675 9.916 1.00 0.00 H new ATOM 352 N ARG A 29 2.107 -8.417 6.433 1.00 0.00 N ATOM 353 CA ARG A 29 2.741 -8.215 5.136 1.00 0.00 C ATOM 354 C ARG A 29 3.879 -7.205 5.238 1.00 0.00 C ATOM 355 O ARG A 29 3.956 -6.437 6.197 1.00 0.00 O ATOM 356 CB ARG A 29 1.711 -7.738 4.110 1.00 0.00 C ATOM 357 CG ARG A 29 0.649 -8.776 3.785 1.00 0.00 C ATOM 358 CD ARG A 29 0.004 -8.508 2.434 1.00 0.00 C ATOM 359 NE ARG A 29 -0.961 -9.544 2.073 1.00 0.00 N ATOM 360 CZ ARG A 29 -1.922 -9.371 1.173 1.00 0.00 C ATOM 361 NH1 ARG A 29 -2.047 -8.210 0.546 1.00 0.00 N ATOM 362 NH2 ARG A 29 -2.761 -10.362 0.899 1.00 0.00 N ATOM 0 H ARG A 29 1.202 -7.958 6.536 1.00 0.00 H new ATOM 0 HA ARG A 29 3.154 -9.169 4.809 1.00 0.00 H new ATOM 0 HB2 ARG A 29 1.224 -6.839 4.487 1.00 0.00 H new ATOM 0 HB3 ARG A 29 2.228 -7.459 3.192 1.00 0.00 H new ATOM 0 HG2 ARG A 29 1.098 -9.769 3.785 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -0.116 -8.772 4.562 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -0.495 -7.539 2.456 1.00 0.00 H new ATOM 0 HD3 ARG A 29 0.777 -8.450 1.668 1.00 0.00 H new ATOM 0 HE ARG A 29 -0.893 -10.449 2.538 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -1.404 -7.446 0.754 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -2.786 -8.080 -0.145 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -2.668 -11.257 1.380 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -3.499 -10.229 0.208 1.00 0.00 H new ATOM 376 N GLN A 30 4.760 -7.211 4.243 1.00 0.00 N ATOM 377 CA GLN A 30 5.895 -6.296 4.222 1.00 0.00 C ATOM 378 C GLN A 30 6.226 -5.872 2.795 1.00 0.00 C ATOM 379 O GLN A 30 5.986 -6.616 1.844 1.00 0.00 O ATOM 380 CB GLN A 30 7.117 -6.950 4.869 1.00 0.00 C ATOM 381 CG GLN A 30 6.847 -7.500 6.260 1.00 0.00 C ATOM 382 CD GLN A 30 8.041 -8.233 6.840 1.00 0.00 C ATOM 383 OE1 GLN A 30 8.403 -9.316 6.380 1.00 0.00 O ATOM 384 NE2 GLN A 30 8.662 -7.643 7.855 1.00 0.00 N ATOM 0 H GLN A 30 4.710 -7.839 3.441 1.00 0.00 H new ATOM 0 HA GLN A 30 5.623 -5.407 4.792 1.00 0.00 H new ATOM 0 HB2 GLN A 30 7.467 -7.760 4.229 1.00 0.00 H new ATOM 0 HB3 GLN A 30 7.923 -6.218 4.927 1.00 0.00 H new ATOM 0 HG2 GLN A 30 6.571 -6.680 6.923 1.00 0.00 H new ATOM 0 HG3 GLN A 30 5.994 -8.178 6.219 1.00 0.00 H new ATOM 0 HE21 GLN A 30 8.328 -6.745 8.205 1.00 0.00 H new ATOM 0 HE22 GLN A 30 9.473 -8.088 8.285 1.00 0.00 H new ATOM 393 N TRP A 31 6.779 -4.673 2.652 1.00 0.00 N ATOM 394 CA TRP A 31 7.143 -4.150 1.340 1.00 0.00 C ATOM 395 C TRP A 31 8.442 -3.355 1.412 1.00 0.00 C ATOM 396 O TRP A 31 8.973 -3.111 2.496 1.00 0.00 O ATOM 397 CB TRP A 31 6.021 -3.267 0.791 1.00 0.00 C ATOM 398 CG TRP A 31 4.751 -4.018 0.523 1.00 0.00 C ATOM 399 CD1 TRP A 31 4.396 -4.639 -0.640 1.00 0.00 C ATOM 400 CD2 TRP A 31 3.669 -4.226 1.438 1.00 0.00 C ATOM 401 NE1 TRP A 31 3.158 -5.219 -0.505 1.00 0.00 N ATOM 402 CE2 TRP A 31 2.692 -4.981 0.761 1.00 0.00 C ATOM 403 CE3 TRP A 31 3.432 -3.849 2.762 1.00 0.00 C ATOM 404 CZ2 TRP A 31 1.497 -5.364 1.366 1.00 0.00 C ATOM 405 CZ3 TRP A 31 2.246 -4.230 3.361 1.00 0.00 C ATOM 406 CH2 TRP A 31 1.291 -4.981 2.663 1.00 0.00 C ATOM 0 H TRP A 31 6.985 -4.044 3.428 1.00 0.00 H new ATOM 0 HA TRP A 31 7.293 -4.995 0.668 1.00 0.00 H new ATOM 0 HB2 TRP A 31 5.818 -2.466 1.502 1.00 0.00 H new ATOM 0 HB3 TRP A 31 6.358 -2.796 -0.132 1.00 0.00 H new ATOM 0 HD1 TRP A 31 5.000 -4.670 -1.535 1.00 0.00 H new ATOM 0 HE1 TRP A 31 2.666 -5.742 -1.230 1.00 0.00 H new ATOM 0 HE3 TRP A 31 4.162 -3.270 3.308 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 0.759 -5.943 0.830 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 2.052 -3.944 4.384 1.00 0.00 H new ATOM 0 HH2 TRP A 31 0.374 -5.263 3.159 1.00 0.00 H new ATOM 417 N HIS A 32 8.950 -2.954 0.251 1.00 0.00 N ATOM 418 CA HIS A 32 10.188 -2.185 0.184 1.00 0.00 C ATOM 419 C HIS A 32 9.895 -0.693 0.057 1.00 0.00 C ATOM 420 O HIS A 32 9.023 -0.285 -0.708 1.00 0.00 O ATOM 421 CB HIS A 32 11.039 -2.652 -0.998 1.00 0.00 C ATOM 422 CG HIS A 32 11.770 -3.933 -0.740 1.00 0.00 C ATOM 423 ND1 HIS A 32 11.951 -4.904 -1.704 1.00 0.00 N ATOM 424 CD2 HIS A 32 12.370 -4.401 0.379 1.00 0.00 C ATOM 425 CE1 HIS A 32 12.628 -5.913 -1.187 1.00 0.00 C ATOM 426 NE2 HIS A 32 12.895 -5.633 0.076 1.00 0.00 N ATOM 0 H HIS A 32 8.524 -3.148 -0.655 1.00 0.00 H new ATOM 0 HA HIS A 32 10.741 -2.351 1.109 1.00 0.00 H new ATOM 0 HB2 HIS A 32 10.397 -2.779 -1.870 1.00 0.00 H new ATOM 0 HB3 HIS A 32 11.762 -1.874 -1.245 1.00 0.00 H new ATOM 0 HD2 HIS A 32 12.426 -3.899 1.333 1.00 0.00 H new ATOM 0 HE1 HIS A 32 12.915 -6.814 -1.708 1.00 0.00 H new ATOM 0 HE2 HIS A 32 13.408 -6.234 0.721 1.00 0.00 H new ATOM 434 N ASN A 33 10.631 0.115 0.814 1.00 0.00 N ATOM 435 CA ASN A 33 10.448 1.562 0.787 1.00 0.00 C ATOM 436 C ASN A 33 10.053 2.035 -0.609 1.00 0.00 C ATOM 437 O ASN A 33 9.285 2.986 -0.759 1.00 0.00 O ATOM 438 CB ASN A 33 11.732 2.267 1.232 1.00 0.00 C ATOM 439 CG ASN A 33 11.773 2.501 2.730 1.00 0.00 C ATOM 440 OD1 ASN A 33 11.363 1.645 3.514 1.00 0.00 O ATOM 441 ND2 ASN A 33 12.270 3.665 3.133 1.00 0.00 N ATOM 0 H ASN A 33 11.358 -0.207 1.452 1.00 0.00 H new ATOM 0 HA ASN A 33 9.644 1.815 1.478 1.00 0.00 H new ATOM 0 HB2 ASN A 33 12.593 1.668 0.937 1.00 0.00 H new ATOM 0 HB3 ASN A 33 11.816 3.223 0.715 1.00 0.00 H new ATOM 0 HD21 ASN A 33 12.324 3.879 4.129 1.00 0.00 H new ATOM 0 HD22 ASN A 33 12.598 4.344 2.447 1.00 0.00 H new ATOM 448 N ASP A 34 10.581 1.364 -1.626 1.00 0.00 N ATOM 449 CA ASP A 34 10.283 1.714 -3.010 1.00 0.00 C ATOM 450 C ASP A 34 9.066 0.945 -3.514 1.00 0.00 C ATOM 451 O ASP A 34 8.090 1.538 -3.976 1.00 0.00 O ATOM 452 CB ASP A 34 11.490 1.426 -3.903 1.00 0.00 C ATOM 453 CG ASP A 34 11.432 2.181 -5.216 1.00 0.00 C ATOM 454 OD1 ASP A 34 10.316 2.375 -5.741 1.00 0.00 O ATOM 455 OD2 ASP A 34 12.504 2.579 -5.720 1.00 0.00 O ATOM 0 H ASP A 34 11.218 0.574 -1.518 1.00 0.00 H new ATOM 0 HA ASP A 34 10.059 2.780 -3.049 1.00 0.00 H new ATOM 0 HB2 ASP A 34 12.403 1.695 -3.372 1.00 0.00 H new ATOM 0 HB3 ASP A 34 11.542 0.356 -4.104 1.00 0.00 H new ATOM 460 N CYS A 35 9.130 -0.379 -3.424 1.00 0.00 N ATOM 461 CA CYS A 35 8.035 -1.231 -3.872 1.00 0.00 C ATOM 462 C CYS A 35 6.704 -0.755 -3.295 1.00 0.00 C ATOM 463 O CYS A 35 5.734 -0.555 -4.026 1.00 0.00 O ATOM 464 CB CYS A 35 8.290 -2.683 -3.463 1.00 0.00 C ATOM 465 SG CYS A 35 9.727 -3.445 -4.283 1.00 0.00 S ATOM 0 H CYS A 35 9.930 -0.886 -3.044 1.00 0.00 H new ATOM 0 HA CYS A 35 7.983 -1.171 -4.959 1.00 0.00 H new ATOM 0 HB2 CYS A 35 8.437 -2.725 -2.384 1.00 0.00 H new ATOM 0 HB3 CYS A 35 7.402 -3.274 -3.687 1.00 0.00 H new ATOM 0 HG CYS A 35 9.862 -4.671 -3.871 1.00 0.00 H new ATOM 470 N PHE A 36 6.667 -0.575 -1.979 1.00 0.00 N ATOM 471 CA PHE A 36 5.456 -0.123 -1.303 1.00 0.00 C ATOM 472 C PHE A 36 4.730 0.930 -2.135 1.00 0.00 C ATOM 473 O PHE A 36 5.109 2.100 -2.142 1.00 0.00 O ATOM 474 CB PHE A 36 5.798 0.446 0.075 1.00 0.00 C ATOM 475 CG PHE A 36 4.647 0.417 1.039 1.00 0.00 C ATOM 476 CD1 PHE A 36 3.918 -0.746 1.233 1.00 0.00 C ATOM 477 CD2 PHE A 36 4.292 1.551 1.751 1.00 0.00 C ATOM 478 CE1 PHE A 36 2.857 -0.775 2.118 1.00 0.00 C ATOM 479 CE2 PHE A 36 3.233 1.528 2.638 1.00 0.00 C ATOM 480 CZ PHE A 36 2.515 0.362 2.822 1.00 0.00 C ATOM 0 H PHE A 36 7.461 -0.735 -1.359 1.00 0.00 H new ATOM 0 HA PHE A 36 4.796 -0.982 -1.180 1.00 0.00 H new ATOM 0 HB2 PHE A 36 6.629 -0.120 0.497 1.00 0.00 H new ATOM 0 HB3 PHE A 36 6.139 1.475 -0.040 1.00 0.00 H new ATOM 0 HD1 PHE A 36 4.182 -1.639 0.686 1.00 0.00 H new ATOM 0 HD2 PHE A 36 4.850 2.465 1.611 1.00 0.00 H new ATOM 0 HE1 PHE A 36 2.296 -1.687 2.259 1.00 0.00 H new ATOM 0 HE2 PHE A 36 2.967 2.420 3.186 1.00 0.00 H new ATOM 0 HZ PHE A 36 1.687 0.340 3.516 1.00 0.00 H new ATOM 490 N ASN A 37 3.684 0.504 -2.835 1.00 0.00 N ATOM 491 CA ASN A 37 2.904 1.410 -3.672 1.00 0.00 C ATOM 492 C ASN A 37 1.480 0.893 -3.852 1.00 0.00 C ATOM 493 O ASN A 37 1.237 -0.313 -3.818 1.00 0.00 O ATOM 494 CB ASN A 37 3.574 1.580 -5.037 1.00 0.00 C ATOM 495 CG ASN A 37 4.951 2.207 -4.931 1.00 0.00 C ATOM 496 OD1 ASN A 37 5.133 3.222 -4.260 1.00 0.00 O ATOM 497 ND2 ASN A 37 5.928 1.602 -5.596 1.00 0.00 N ATOM 0 H ASN A 37 3.357 -0.462 -2.840 1.00 0.00 H new ATOM 0 HA ASN A 37 2.860 2.378 -3.174 1.00 0.00 H new ATOM 0 HB2 ASN A 37 3.657 0.607 -5.522 1.00 0.00 H new ATOM 0 HB3 ASN A 37 2.943 2.200 -5.674 1.00 0.00 H new ATOM 0 HD21 ASN A 37 6.876 1.977 -5.563 1.00 0.00 H new ATOM 0 HD22 ASN A 37 5.731 0.762 -6.140 1.00 0.00 H new ATOM 504 N CYS A 38 0.542 1.815 -4.044 1.00 0.00 N ATOM 505 CA CYS A 38 -0.858 1.454 -4.230 1.00 0.00 C ATOM 506 C CYS A 38 -0.995 0.294 -5.212 1.00 0.00 C ATOM 507 O CYS A 38 -0.047 -0.053 -5.916 1.00 0.00 O ATOM 508 CB CYS A 38 -1.654 2.660 -4.734 1.00 0.00 C ATOM 509 SG CYS A 38 -3.461 2.444 -4.653 1.00 0.00 S ATOM 0 H CYS A 38 0.727 2.818 -4.075 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.258 1.140 -3.266 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -1.377 3.536 -4.147 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -1.369 2.864 -5.766 1.00 0.00 H new ATOM 0 HG CYS A 38 -4.030 3.602 -4.491 1.00 0.00 H new ATOM 514 N LYS A 39 -2.182 -0.302 -5.252 1.00 0.00 N ATOM 515 CA LYS A 39 -2.446 -1.422 -6.147 1.00 0.00 C ATOM 516 C LYS A 39 -3.323 -0.989 -7.318 1.00 0.00 C ATOM 517 O LYS A 39 -3.399 -1.675 -8.337 1.00 0.00 O ATOM 518 CB LYS A 39 -3.123 -2.563 -5.384 1.00 0.00 C ATOM 519 CG LYS A 39 -2.907 -3.929 -6.013 1.00 0.00 C ATOM 520 CD LYS A 39 -4.025 -4.282 -6.979 1.00 0.00 C ATOM 521 CE LYS A 39 -3.528 -5.173 -8.106 1.00 0.00 C ATOM 522 NZ LYS A 39 -4.653 -5.794 -8.859 1.00 0.00 N ATOM 0 H LYS A 39 -2.977 -0.028 -4.674 1.00 0.00 H new ATOM 0 HA LYS A 39 -1.492 -1.772 -6.541 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -2.745 -2.579 -4.362 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -4.193 -2.365 -5.325 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -1.953 -3.941 -6.540 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -2.849 -4.686 -5.231 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -4.826 -4.788 -6.440 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -4.449 -3.368 -7.396 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -2.914 -4.586 -8.789 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -2.890 -5.956 -7.696 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -4.273 -6.394 -9.619 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -5.225 -6.375 -8.213 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -5.248 -5.048 -9.272 1.00 0.00 H new ATOM 536 N LYS A 40 -3.982 0.155 -7.165 1.00 0.00 N ATOM 537 CA LYS A 40 -4.851 0.682 -8.210 1.00 0.00 C ATOM 538 C LYS A 40 -4.110 1.698 -9.073 1.00 0.00 C ATOM 539 O LYS A 40 -4.018 1.543 -10.291 1.00 0.00 O ATOM 540 CB LYS A 40 -6.091 1.332 -7.591 1.00 0.00 C ATOM 541 CG LYS A 40 -7.315 1.286 -8.490 1.00 0.00 C ATOM 542 CD LYS A 40 -8.501 1.990 -7.852 1.00 0.00 C ATOM 543 CE LYS A 40 -9.194 1.100 -6.831 1.00 0.00 C ATOM 544 NZ LYS A 40 -10.120 0.130 -7.479 1.00 0.00 N ATOM 0 H LYS A 40 -3.931 0.735 -6.327 1.00 0.00 H new ATOM 0 HA LYS A 40 -5.161 -0.149 -8.843 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -6.322 0.831 -6.651 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -5.865 2.371 -7.352 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -7.083 1.755 -9.446 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -7.576 0.248 -8.699 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -8.164 2.907 -7.368 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -9.212 2.281 -8.625 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -8.445 0.557 -6.254 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -9.751 1.719 -6.128 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -10.573 -0.458 -6.750 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -10.850 0.648 -8.009 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -9.585 -0.478 -8.131 1.00 0.00 H new ATOM 558 N CYS A 41 -3.581 2.737 -8.435 1.00 0.00 N ATOM 559 CA CYS A 41 -2.847 3.778 -9.143 1.00 0.00 C ATOM 560 C CYS A 41 -1.342 3.557 -9.027 1.00 0.00 C ATOM 561 O CYS A 41 -0.557 4.149 -9.768 1.00 0.00 O ATOM 562 CB CYS A 41 -3.215 5.156 -8.592 1.00 0.00 C ATOM 563 SG CYS A 41 -2.622 5.462 -6.897 1.00 0.00 S ATOM 0 H CYS A 41 -3.647 2.880 -7.427 1.00 0.00 H new ATOM 0 HA CYS A 41 -3.124 3.730 -10.196 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -2.806 5.921 -9.252 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -4.299 5.265 -8.611 1.00 0.00 H new ATOM 0 HG CYS A 41 -2.984 4.479 -6.127 1.00 0.00 H new ATOM 568 N SER A 42 -0.946 2.699 -8.091 1.00 0.00 N ATOM 569 CA SER A 42 0.465 2.402 -7.875 1.00 0.00 C ATOM 570 C SER A 42 1.241 3.670 -7.529 1.00 0.00 C ATOM 571 O SER A 42 2.230 4.005 -8.183 1.00 0.00 O ATOM 572 CB SER A 42 1.067 1.746 -9.119 1.00 0.00 C ATOM 573 OG SER A 42 2.347 1.205 -8.841 1.00 0.00 O ATOM 0 H SER A 42 -1.582 2.198 -7.471 1.00 0.00 H new ATOM 0 HA SER A 42 0.540 1.710 -7.036 1.00 0.00 H new ATOM 0 HB2 SER A 42 0.405 0.957 -9.475 1.00 0.00 H new ATOM 0 HB3 SER A 42 1.145 2.481 -9.920 1.00 0.00 H new ATOM 0 HG SER A 42 2.951 1.923 -8.557 1.00 0.00 H new ATOM 579 N LEU A 43 0.785 4.372 -6.498 1.00 0.00 N ATOM 580 CA LEU A 43 1.434 5.604 -6.064 1.00 0.00 C ATOM 581 C LEU A 43 2.275 5.365 -4.814 1.00 0.00 C ATOM 582 O LEU A 43 2.069 4.389 -4.092 1.00 0.00 O ATOM 583 CB LEU A 43 0.388 6.686 -5.789 1.00 0.00 C ATOM 584 CG LEU A 43 0.901 7.960 -5.116 1.00 0.00 C ATOM 585 CD1 LEU A 43 1.770 8.758 -6.076 1.00 0.00 C ATOM 586 CD2 LEU A 43 -0.262 8.805 -4.618 1.00 0.00 C ATOM 0 H LEU A 43 -0.032 4.109 -5.947 1.00 0.00 H new ATOM 0 HA LEU A 43 2.093 5.940 -6.865 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -0.078 6.961 -6.735 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -0.393 6.257 -5.162 1.00 0.00 H new ATOM 0 HG LEU A 43 1.510 7.675 -4.258 1.00 0.00 H new ATOM 0 HD11 LEU A 43 2.126 9.661 -5.580 1.00 0.00 H new ATOM 0 HD12 LEU A 43 2.623 8.153 -6.384 1.00 0.00 H new ATOM 0 HD13 LEU A 43 1.185 9.033 -6.954 1.00 0.00 H new ATOM 0 HD21 LEU A 43 0.122 9.707 -4.142 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -0.898 9.081 -5.459 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -0.844 8.233 -3.895 1.00 0.00 H new ATOM 598 N SER A 44 3.222 6.264 -4.563 1.00 0.00 N ATOM 599 CA SER A 44 4.095 6.150 -3.401 1.00 0.00 C ATOM 600 C SER A 44 3.284 6.153 -2.109 1.00 0.00 C ATOM 601 O SER A 44 2.655 7.154 -1.759 1.00 0.00 O ATOM 602 CB SER A 44 5.108 7.296 -3.383 1.00 0.00 C ATOM 603 OG SER A 44 5.925 7.237 -2.227 1.00 0.00 O ATOM 0 H SER A 44 3.404 7.079 -5.149 1.00 0.00 H new ATOM 0 HA SER A 44 4.630 5.203 -3.471 1.00 0.00 H new ATOM 0 HB2 SER A 44 5.732 7.248 -4.276 1.00 0.00 H new ATOM 0 HB3 SER A 44 4.582 8.250 -3.412 1.00 0.00 H new ATOM 0 HG SER A 44 6.565 7.979 -2.240 1.00 0.00 H new ATOM 609 N LEU A 45 3.302 5.028 -1.403 1.00 0.00 N ATOM 610 CA LEU A 45 2.568 4.900 -0.149 1.00 0.00 C ATOM 611 C LEU A 45 3.503 5.055 1.047 1.00 0.00 C ATOM 612 O LEU A 45 3.095 5.524 2.110 1.00 0.00 O ATOM 613 CB LEU A 45 1.861 3.545 -0.085 1.00 0.00 C ATOM 614 CG LEU A 45 0.645 3.379 -0.997 1.00 0.00 C ATOM 615 CD1 LEU A 45 0.083 1.970 -0.888 1.00 0.00 C ATOM 616 CD2 LEU A 45 -0.423 4.408 -0.654 1.00 0.00 C ATOM 0 H LEU A 45 3.817 4.191 -1.677 1.00 0.00 H new ATOM 0 HA LEU A 45 1.822 5.694 -0.110 1.00 0.00 H new ATOM 0 HB2 LEU A 45 2.584 2.768 -0.332 1.00 0.00 H new ATOM 0 HB3 LEU A 45 1.545 3.371 0.944 1.00 0.00 H new ATOM 0 HG LEU A 45 0.963 3.543 -2.027 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -0.782 1.871 -1.544 1.00 0.00 H new ATOM 0 HD12 LEU A 45 0.846 1.250 -1.183 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -0.219 1.777 0.141 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -1.281 4.275 -1.313 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -0.737 4.276 0.381 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -0.017 5.411 -0.785 1.00 0.00 H new ATOM 628 N VAL A 46 4.759 4.659 0.866 1.00 0.00 N ATOM 629 CA VAL A 46 5.752 4.757 1.928 1.00 0.00 C ATOM 630 C VAL A 46 5.733 6.139 2.573 1.00 0.00 C ATOM 631 O VAL A 46 6.129 7.128 1.958 1.00 0.00 O ATOM 632 CB VAL A 46 7.170 4.469 1.399 1.00 0.00 C ATOM 633 CG1 VAL A 46 7.481 5.350 0.198 1.00 0.00 C ATOM 634 CG2 VAL A 46 8.200 4.672 2.500 1.00 0.00 C ATOM 0 H VAL A 46 5.113 4.267 -0.007 1.00 0.00 H new ATOM 0 HA VAL A 46 5.491 4.007 2.675 1.00 0.00 H new ATOM 0 HB VAL A 46 7.215 3.428 1.078 1.00 0.00 H new ATOM 0 HG11 VAL A 46 8.487 5.133 -0.162 1.00 0.00 H new ATOM 0 HG12 VAL A 46 6.761 5.151 -0.595 1.00 0.00 H new ATOM 0 HG13 VAL A 46 7.419 6.398 0.490 1.00 0.00 H new ATOM 0 HG21 VAL A 46 9.196 4.464 2.109 1.00 0.00 H new ATOM 0 HG22 VAL A 46 8.156 5.702 2.854 1.00 0.00 H new ATOM 0 HG23 VAL A 46 7.986 3.995 3.327 1.00 0.00 H new ATOM 644 N GLY A 47 5.269 6.198 3.817 1.00 0.00 N ATOM 645 CA GLY A 47 5.207 7.464 4.526 1.00 0.00 C ATOM 646 C GLY A 47 3.876 8.167 4.341 1.00 0.00 C ATOM 647 O GLY A 47 3.801 9.394 4.408 1.00 0.00 O ATOM 0 H GLY A 47 4.935 5.393 4.347 1.00 0.00 H new ATOM 0 HA2 GLY A 47 5.379 7.291 5.588 1.00 0.00 H new ATOM 0 HA3 GLY A 47 6.009 8.113 4.175 1.00 0.00 H new ATOM 651 N ARG A 48 2.825 7.389 4.105 1.00 0.00 N ATOM 652 CA ARG A 48 1.492 7.945 3.907 1.00 0.00 C ATOM 653 C ARG A 48 0.443 7.120 4.648 1.00 0.00 C ATOM 654 O ARG A 48 0.773 6.167 5.353 1.00 0.00 O ATOM 655 CB ARG A 48 1.155 7.997 2.416 1.00 0.00 C ATOM 656 CG ARG A 48 2.206 8.707 1.579 1.00 0.00 C ATOM 657 CD ARG A 48 1.648 9.136 0.231 1.00 0.00 C ATOM 658 NE ARG A 48 0.715 10.252 0.355 1.00 0.00 N ATOM 659 CZ ARG A 48 -0.457 10.303 -0.268 1.00 0.00 C ATOM 660 NH1 ARG A 48 -0.838 9.305 -1.054 1.00 0.00 N ATOM 661 NH2 ARG A 48 -1.252 11.353 -0.105 1.00 0.00 N ATOM 0 H ARG A 48 2.871 6.372 4.046 1.00 0.00 H new ATOM 0 HA ARG A 48 1.484 8.958 4.310 1.00 0.00 H new ATOM 0 HB2 ARG A 48 1.033 6.980 2.044 1.00 0.00 H new ATOM 0 HB3 ARG A 48 0.197 8.501 2.286 1.00 0.00 H new ATOM 0 HG2 ARG A 48 2.572 9.581 2.117 1.00 0.00 H new ATOM 0 HG3 ARG A 48 3.059 8.046 1.427 1.00 0.00 H new ATOM 0 HD2 ARG A 48 2.469 9.421 -0.427 1.00 0.00 H new ATOM 0 HD3 ARG A 48 1.143 8.291 -0.238 1.00 0.00 H new ATOM 0 HE ARG A 48 0.978 11.036 0.953 1.00 0.00 H new ATOM 0 HH11 ARG A 48 -0.230 8.496 -1.181 1.00 0.00 H new ATOM 0 HH12 ARG A 48 -1.739 9.347 -1.531 1.00 0.00 H new ATOM 0 HH21 ARG A 48 -0.963 12.122 0.499 1.00 0.00 H new ATOM 0 HH22 ARG A 48 -2.152 11.391 -0.584 1.00 0.00 H new ATOM 675 N GLY A 49 -0.822 7.494 4.482 1.00 0.00 N ATOM 676 CA GLY A 49 -1.899 6.780 5.142 1.00 0.00 C ATOM 677 C GLY A 49 -2.494 5.693 4.268 1.00 0.00 C ATOM 678 O GLY A 49 -3.693 5.697 3.989 1.00 0.00 O ATOM 0 H GLY A 49 -1.120 8.279 3.902 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -1.525 6.336 6.065 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -2.681 7.486 5.422 1.00 0.00 H new ATOM 682 N PHE A 50 -1.653 4.759 3.834 1.00 0.00 N ATOM 683 CA PHE A 50 -2.102 3.662 2.985 1.00 0.00 C ATOM 684 C PHE A 50 -3.147 2.811 3.702 1.00 0.00 C ATOM 685 O PHE A 50 -3.091 2.634 4.919 1.00 0.00 O ATOM 686 CB PHE A 50 -0.915 2.790 2.571 1.00 0.00 C ATOM 687 CG PHE A 50 -0.236 2.114 3.728 1.00 0.00 C ATOM 688 CD1 PHE A 50 0.784 2.750 4.418 1.00 0.00 C ATOM 689 CD2 PHE A 50 -0.618 0.843 4.126 1.00 0.00 C ATOM 690 CE1 PHE A 50 1.410 2.130 5.483 1.00 0.00 C ATOM 691 CE2 PHE A 50 0.005 0.219 5.190 1.00 0.00 C ATOM 692 CZ PHE A 50 1.021 0.863 5.869 1.00 0.00 C ATOM 0 H PHE A 50 -0.658 4.740 4.056 1.00 0.00 H new ATOM 0 HA PHE A 50 -2.558 4.090 2.092 1.00 0.00 H new ATOM 0 HB2 PHE A 50 -1.259 2.031 1.868 1.00 0.00 H new ATOM 0 HB3 PHE A 50 -0.188 3.407 2.043 1.00 0.00 H new ATOM 0 HD1 PHE A 50 1.093 3.741 4.120 1.00 0.00 H new ATOM 0 HD2 PHE A 50 -1.412 0.334 3.599 1.00 0.00 H new ATOM 0 HE1 PHE A 50 2.203 2.637 6.013 1.00 0.00 H new ATOM 0 HE2 PHE A 50 -0.302 -0.772 5.491 1.00 0.00 H new ATOM 0 HZ PHE A 50 1.510 0.376 6.700 1.00 0.00 H new ATOM 702 N LEU A 51 -4.100 2.288 2.938 1.00 0.00 N ATOM 703 CA LEU A 51 -5.159 1.456 3.499 1.00 0.00 C ATOM 704 C LEU A 51 -4.837 -0.025 3.327 1.00 0.00 C ATOM 705 O LEU A 51 -3.773 -0.386 2.822 1.00 0.00 O ATOM 706 CB LEU A 51 -6.496 1.780 2.831 1.00 0.00 C ATOM 707 CG LEU A 51 -6.929 3.246 2.870 1.00 0.00 C ATOM 708 CD1 LEU A 51 -6.405 3.990 1.652 1.00 0.00 C ATOM 709 CD2 LEU A 51 -8.445 3.353 2.952 1.00 0.00 C ATOM 0 H LEU A 51 -4.161 2.425 1.929 1.00 0.00 H new ATOM 0 HA LEU A 51 -5.231 1.671 4.565 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -6.444 1.465 1.789 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -7.272 1.180 3.307 1.00 0.00 H new ATOM 0 HG LEU A 51 -6.504 3.707 3.762 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -6.723 5.032 1.697 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -5.316 3.943 1.638 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -6.800 3.529 0.747 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -8.735 4.403 2.979 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -8.891 2.876 2.079 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -8.796 2.857 3.856 1.00 0.00 H new ATOM 721 N THR A 52 -5.764 -0.880 3.748 1.00 0.00 N ATOM 722 CA THR A 52 -5.579 -2.321 3.640 1.00 0.00 C ATOM 723 C THR A 52 -6.770 -2.978 2.951 1.00 0.00 C ATOM 724 O THR A 52 -7.835 -3.134 3.548 1.00 0.00 O ATOM 725 CB THR A 52 -5.381 -2.968 5.024 1.00 0.00 C ATOM 726 OG1 THR A 52 -6.378 -2.492 5.935 1.00 0.00 O ATOM 727 CG2 THR A 52 -3.996 -2.657 5.572 1.00 0.00 C ATOM 0 H THR A 52 -6.650 -0.599 4.167 1.00 0.00 H new ATOM 0 HA THR A 52 -4.682 -2.480 3.041 1.00 0.00 H new ATOM 0 HB THR A 52 -5.477 -4.048 4.913 1.00 0.00 H new ATOM 0 HG1 THR A 52 -7.256 -2.516 5.501 1.00 0.00 H new ATOM 0 HG21 THR A 52 -3.878 -3.124 6.550 1.00 0.00 H new ATOM 0 HG22 THR A 52 -3.239 -3.046 4.891 1.00 0.00 H new ATOM 0 HG23 THR A 52 -3.877 -1.578 5.668 1.00 0.00 H new ATOM 735 N GLU A 53 -6.583 -3.360 1.692 1.00 0.00 N ATOM 736 CA GLU A 53 -7.644 -4.000 0.923 1.00 0.00 C ATOM 737 C GLU A 53 -7.714 -5.493 1.231 1.00 0.00 C ATOM 738 O GLU A 53 -6.806 -6.055 1.843 1.00 0.00 O ATOM 739 CB GLU A 53 -7.417 -3.787 -0.576 1.00 0.00 C ATOM 740 CG GLU A 53 -8.704 -3.695 -1.379 1.00 0.00 C ATOM 741 CD GLU A 53 -8.454 -3.447 -2.854 1.00 0.00 C ATOM 742 OE1 GLU A 53 -7.371 -3.826 -3.345 1.00 0.00 O ATOM 743 OE2 GLU A 53 -9.344 -2.873 -3.517 1.00 0.00 O ATOM 0 H GLU A 53 -5.708 -3.238 1.183 1.00 0.00 H new ATOM 0 HA GLU A 53 -8.592 -3.543 1.208 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -6.842 -2.873 -0.722 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -6.814 -4.608 -0.964 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -9.269 -4.620 -1.260 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -9.321 -2.891 -0.979 1.00 0.00 H new ATOM 750 N ARG A 54 -8.800 -6.129 0.802 1.00 0.00 N ATOM 751 CA ARG A 54 -8.991 -7.555 1.034 1.00 0.00 C ATOM 752 C ARG A 54 -7.658 -8.296 0.991 1.00 0.00 C ATOM 753 O ARG A 54 -7.142 -8.727 2.023 1.00 0.00 O ATOM 754 CB ARG A 54 -9.945 -8.140 -0.010 1.00 0.00 C ATOM 755 CG ARG A 54 -11.325 -7.504 0.002 1.00 0.00 C ATOM 756 CD ARG A 54 -12.073 -7.770 -1.295 1.00 0.00 C ATOM 757 NE ARG A 54 -13.443 -7.264 -1.251 1.00 0.00 N ATOM 758 CZ ARG A 54 -14.421 -7.725 -2.022 1.00 0.00 C ATOM 759 NH1 ARG A 54 -14.182 -8.696 -2.892 1.00 0.00 N ATOM 760 NH2 ARG A 54 -15.642 -7.214 -1.923 1.00 0.00 N ATOM 0 H ARG A 54 -9.560 -5.679 0.292 1.00 0.00 H new ATOM 0 HA ARG A 54 -9.426 -7.681 2.025 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -9.506 -8.017 -1.000 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -10.046 -9.211 0.163 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -11.900 -7.895 0.841 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -11.230 -6.429 0.154 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -11.540 -7.302 -2.123 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -12.089 -8.842 -1.491 1.00 0.00 H new ATOM 0 HE ARG A 54 -13.660 -6.516 -0.592 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -13.245 -9.091 -2.971 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -14.935 -9.048 -3.483 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -15.829 -6.467 -1.254 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -16.393 -7.568 -2.515 1.00 0.00 H new ATOM 774 N ASP A 55 -7.106 -8.441 -0.208 1.00 0.00 N ATOM 775 CA ASP A 55 -5.832 -9.130 -0.386 1.00 0.00 C ATOM 776 C ASP A 55 -4.812 -8.219 -1.061 1.00 0.00 C ATOM 777 O ASP A 55 -3.911 -8.688 -1.757 1.00 0.00 O ATOM 778 CB ASP A 55 -6.026 -10.401 -1.213 1.00 0.00 C ATOM 779 CG ASP A 55 -6.258 -10.107 -2.682 1.00 0.00 C ATOM 780 OD1 ASP A 55 -6.668 -8.971 -3.002 1.00 0.00 O ATOM 781 OD2 ASP A 55 -6.028 -11.011 -3.511 1.00 0.00 O ATOM 0 H ASP A 55 -7.520 -8.091 -1.072 1.00 0.00 H new ATOM 0 HA ASP A 55 -5.453 -9.402 0.599 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -5.147 -11.037 -1.107 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -6.874 -10.961 -0.819 1.00 0.00 H new ATOM 786 N ASP A 56 -4.961 -6.915 -0.853 1.00 0.00 N ATOM 787 CA ASP A 56 -4.052 -5.938 -1.442 1.00 0.00 C ATOM 788 C ASP A 56 -4.118 -4.613 -0.691 1.00 0.00 C ATOM 789 O ASP A 56 -4.970 -4.422 0.177 1.00 0.00 O ATOM 790 CB ASP A 56 -4.391 -5.720 -2.918 1.00 0.00 C ATOM 791 CG ASP A 56 -3.967 -6.887 -3.788 1.00 0.00 C ATOM 792 OD1 ASP A 56 -2.747 -7.120 -3.915 1.00 0.00 O ATOM 793 OD2 ASP A 56 -4.856 -7.567 -4.342 1.00 0.00 O ATOM 0 H ASP A 56 -5.702 -6.510 -0.281 1.00 0.00 H new ATOM 0 HA ASP A 56 -3.037 -6.329 -1.364 1.00 0.00 H new ATOM 0 HB2 ASP A 56 -5.465 -5.564 -3.022 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -3.902 -4.812 -3.270 1.00 0.00 H new ATOM 798 N ILE A 57 -3.213 -3.701 -1.029 1.00 0.00 N ATOM 799 CA ILE A 57 -3.169 -2.393 -0.387 1.00 0.00 C ATOM 800 C ILE A 57 -3.556 -1.287 -1.362 1.00 0.00 C ATOM 801 O ILE A 57 -3.487 -1.466 -2.579 1.00 0.00 O ATOM 802 CB ILE A 57 -1.770 -2.093 0.183 1.00 0.00 C ATOM 803 CG1 ILE A 57 -0.711 -2.215 -0.915 1.00 0.00 C ATOM 804 CG2 ILE A 57 -1.455 -3.033 1.337 1.00 0.00 C ATOM 805 CD1 ILE A 57 0.592 -1.525 -0.577 1.00 0.00 C ATOM 0 H ILE A 57 -2.500 -3.844 -1.744 1.00 0.00 H new ATOM 0 HA ILE A 57 -3.889 -2.420 0.431 1.00 0.00 H new ATOM 0 HB ILE A 57 -1.759 -1.070 0.560 1.00 0.00 H new ATOM 0 HG12 ILE A 57 -0.515 -3.270 -1.104 1.00 0.00 H new ATOM 0 HG13 ILE A 57 -1.107 -1.794 -1.839 1.00 0.00 H new ATOM 0 HG21 ILE A 57 -0.463 -2.808 1.729 1.00 0.00 H new ATOM 0 HG22 ILE A 57 -2.195 -2.901 2.126 1.00 0.00 H new ATOM 0 HG23 ILE A 57 -1.481 -4.064 0.984 1.00 0.00 H new ATOM 0 HD11 ILE A 57 1.295 -1.653 -1.400 1.00 0.00 H new ATOM 0 HD12 ILE A 57 0.410 -0.462 -0.417 1.00 0.00 H new ATOM 0 HD13 ILE A 57 1.011 -1.962 0.329 1.00 0.00 H new ATOM 817 N LEU A 58 -3.963 -0.144 -0.821 1.00 0.00 N ATOM 818 CA LEU A 58 -4.360 0.993 -1.644 1.00 0.00 C ATOM 819 C LEU A 58 -4.041 2.310 -0.943 1.00 0.00 C ATOM 820 O LEU A 58 -3.673 2.327 0.232 1.00 0.00 O ATOM 821 CB LEU A 58 -5.854 0.920 -1.962 1.00 0.00 C ATOM 822 CG LEU A 58 -6.344 -0.385 -2.591 1.00 0.00 C ATOM 823 CD1 LEU A 58 -7.818 -0.604 -2.286 1.00 0.00 C ATOM 824 CD2 LEU A 58 -6.104 -0.376 -4.094 1.00 0.00 C ATOM 0 H LEU A 58 -4.027 0.020 0.184 1.00 0.00 H new ATOM 0 HA LEU A 58 -3.794 0.952 -2.575 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -6.410 1.086 -1.039 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -6.102 1.740 -2.636 1.00 0.00 H new ATOM 0 HG LEU A 58 -5.778 -1.210 -2.158 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -8.149 -1.537 -2.742 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -7.962 -0.656 -1.207 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -8.400 0.224 -2.691 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -6.459 -1.312 -4.525 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -6.643 0.458 -4.544 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -5.038 -0.267 -4.292 1.00 0.00 H new ATOM 836 N CYS A 59 -4.186 3.412 -1.671 1.00 0.00 N ATOM 837 CA CYS A 59 -3.916 4.734 -1.120 1.00 0.00 C ATOM 838 C CYS A 59 -5.216 5.470 -0.809 1.00 0.00 C ATOM 839 O CYS A 59 -6.270 5.188 -1.380 1.00 0.00 O ATOM 840 CB CYS A 59 -3.074 5.555 -2.098 1.00 0.00 C ATOM 841 SG CYS A 59 -3.981 6.108 -3.578 1.00 0.00 S ATOM 0 H CYS A 59 -4.489 3.415 -2.645 1.00 0.00 H new ATOM 0 HA CYS A 59 -3.360 4.606 -0.191 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -2.681 6.429 -1.578 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -2.217 4.959 -2.412 1.00 0.00 H new ATOM 0 HG CYS A 59 -3.316 5.775 -4.644 1.00 0.00 H new ATOM 846 N PRO A 60 -5.141 6.437 0.117 1.00 0.00 N ATOM 847 CA PRO A 60 -6.302 7.235 0.524 1.00 0.00 C ATOM 848 C PRO A 60 -7.085 7.771 -0.669 1.00 0.00 C ATOM 849 O PRO A 60 -8.315 7.814 -0.648 1.00 0.00 O ATOM 850 CB PRO A 60 -5.680 8.387 1.317 1.00 0.00 C ATOM 851 CG PRO A 60 -4.394 7.842 1.832 1.00 0.00 C ATOM 852 CD PRO A 60 -3.918 6.828 0.838 1.00 0.00 C ATOM 0 HA PRO A 60 -7.021 6.646 1.094 1.00 0.00 H new ATOM 0 HB2 PRO A 60 -5.515 9.259 0.684 1.00 0.00 H new ATOM 0 HB3 PRO A 60 -6.331 8.703 2.132 1.00 0.00 H new ATOM 0 HG2 PRO A 60 -3.659 8.638 1.953 1.00 0.00 H new ATOM 0 HG3 PRO A 60 -4.534 7.385 2.812 1.00 0.00 H new ATOM 0 HD2 PRO A 60 -3.174 7.250 0.163 1.00 0.00 H new ATOM 0 HD3 PRO A 60 -3.454 5.973 1.330 1.00 0.00 H new ATOM 860 N ASP A 61 -6.365 8.177 -1.709 1.00 0.00 N ATOM 861 CA ASP A 61 -6.993 8.708 -2.913 1.00 0.00 C ATOM 862 C ASP A 61 -7.898 7.665 -3.560 1.00 0.00 C ATOM 863 O ASP A 61 -8.961 7.992 -4.089 1.00 0.00 O ATOM 864 CB ASP A 61 -5.927 9.165 -3.911 1.00 0.00 C ATOM 865 CG ASP A 61 -5.038 10.257 -3.348 1.00 0.00 C ATOM 866 OD1 ASP A 61 -4.722 10.202 -2.141 1.00 0.00 O ATOM 867 OD2 ASP A 61 -4.659 11.166 -4.116 1.00 0.00 O ATOM 0 H ASP A 61 -5.346 8.149 -1.742 1.00 0.00 H new ATOM 0 HA ASP A 61 -7.603 9.565 -2.626 1.00 0.00 H new ATOM 0 HB2 ASP A 61 -5.312 8.312 -4.198 1.00 0.00 H new ATOM 0 HB3 ASP A 61 -6.413 9.527 -4.817 1.00 0.00 H new ATOM 872 N CYS A 62 -7.470 6.408 -3.514 1.00 0.00 N ATOM 873 CA CYS A 62 -8.241 5.315 -4.097 1.00 0.00 C ATOM 874 C CYS A 62 -9.243 4.759 -3.089 1.00 0.00 C ATOM 875 O CYS A 62 -10.446 4.729 -3.346 1.00 0.00 O ATOM 876 CB CYS A 62 -7.306 4.201 -4.572 1.00 0.00 C ATOM 877 SG CYS A 62 -6.280 4.653 -6.008 1.00 0.00 S ATOM 0 H CYS A 62 -6.593 6.120 -3.079 1.00 0.00 H new ATOM 0 HA CYS A 62 -8.792 5.707 -4.952 1.00 0.00 H new ATOM 0 HB2 CYS A 62 -6.653 3.914 -3.748 1.00 0.00 H new ATOM 0 HB3 CYS A 62 -7.902 3.325 -4.826 1.00 0.00 H new ATOM 0 HG CYS A 62 -5.213 5.274 -5.601 1.00 0.00 H new ATOM 882 N GLY A 63 -8.737 4.319 -1.941 1.00 0.00 N ATOM 883 CA GLY A 63 -9.600 3.769 -0.912 1.00 0.00 C ATOM 884 C GLY A 63 -10.806 4.646 -0.638 1.00 0.00 C ATOM 885 O GLY A 63 -11.938 4.164 -0.598 1.00 0.00 O ATOM 0 H GLY A 63 -7.745 4.334 -1.705 1.00 0.00 H new ATOM 0 HA2 GLY A 63 -9.937 2.778 -1.216 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -9.029 3.644 0.008 1.00 0.00 H new