USER MOD reduce.3.24.130724 H: found=0, std=0, add=301, rem=0, adj=10 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= 0.214 USER MOD Set 1.2: A 41 CYS SG : rot -47:sc= -0.209 USER MOD Set 1.3: A 59 CYS SG : rot -128:sc= 0.0868 USER MOD Set 1.4: A 62 CYS SG : rot 82:sc= -1.67 USER MOD Set 2.1: A 32 HIS : no HD1:sc= 0.0339 X(o=-0.52,f=-0.79) USER MOD Set 2.2: A 35 CYS SG : rot 133:sc= -0.552 USER MOD Set 3.1: A 25 SER OG : rot 87:sc= 0.535 USER MOD Set 3.2: A 30 GLN : amide:sc= 0.482 X(o=1,f=1.2) USER MOD Single : A 33 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 ASN : amide:sc= -3.39! C(o=-3.4!,f=-3.1!) USER MOD Single : A 39 LYS NZ :NH3+ -135:sc= 0.163 (180deg=-0.0743) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 SER OG : rot 2:sc= 0.585 USER MOD Single : A 44 SER OG : rot 180:sc=-0.00625 USER MOD Single : A 52 THR OG1 : rot 46:sc= 0.316 USER MOD ----------------------------------------------------------------- ATOM 272 N ILE A 24 9.283 -1.328 4.203 1.00 0.00 N ATOM 273 CA ILE A 24 7.999 -1.151 4.871 1.00 0.00 C ATOM 274 C ILE A 24 7.570 -2.429 5.583 1.00 0.00 C ATOM 275 O ILE A 24 7.746 -3.531 5.063 1.00 0.00 O ATOM 276 CB ILE A 24 6.899 -0.737 3.875 1.00 0.00 C ATOM 277 CG1 ILE A 24 7.395 0.396 2.975 1.00 0.00 C ATOM 278 CG2 ILE A 24 5.641 -0.317 4.621 1.00 0.00 C ATOM 279 CD1 ILE A 24 7.522 1.724 3.689 1.00 0.00 C ATOM 0 HA ILE A 24 8.131 -0.356 5.605 1.00 0.00 H new ATOM 0 HB ILE A 24 6.657 -1.594 3.247 1.00 0.00 H new ATOM 0 HG12 ILE A 24 8.365 0.121 2.560 1.00 0.00 H new ATOM 0 HG13 ILE A 24 6.709 0.508 2.135 1.00 0.00 H new ATOM 0 HG21 ILE A 24 4.873 -0.027 3.904 1.00 0.00 H new ATOM 0 HG22 ILE A 24 5.280 -1.151 5.223 1.00 0.00 H new ATOM 0 HG23 ILE A 24 5.868 0.528 5.271 1.00 0.00 H new ATOM 0 HD11 ILE A 24 7.878 2.480 2.990 1.00 0.00 H new ATOM 0 HD12 ILE A 24 6.549 2.021 4.080 1.00 0.00 H new ATOM 0 HD13 ILE A 24 8.230 1.628 4.512 1.00 0.00 H new ATOM 291 N SER A 25 7.004 -2.274 6.776 1.00 0.00 N ATOM 292 CA SER A 25 6.550 -3.415 7.561 1.00 0.00 C ATOM 293 C SER A 25 5.135 -3.187 8.084 1.00 0.00 C ATOM 294 O SER A 25 4.825 -2.127 8.626 1.00 0.00 O ATOM 295 CB SER A 25 7.504 -3.667 8.731 1.00 0.00 C ATOM 296 OG SER A 25 7.096 -4.794 9.488 1.00 0.00 O ATOM 0 H SER A 25 6.849 -1.369 7.220 1.00 0.00 H new ATOM 0 HA SER A 25 6.542 -4.291 6.912 1.00 0.00 H new ATOM 0 HB2 SER A 25 8.514 -3.825 8.353 1.00 0.00 H new ATOM 0 HB3 SER A 25 7.538 -2.787 9.373 1.00 0.00 H new ATOM 0 HG SER A 25 7.483 -5.606 9.100 1.00 0.00 H new ATOM 302 N PHE A 26 4.281 -4.191 7.917 1.00 0.00 N ATOM 303 CA PHE A 26 2.898 -4.102 8.371 1.00 0.00 C ATOM 304 C PHE A 26 2.592 -5.184 9.402 1.00 0.00 C ATOM 305 O PHE A 26 3.425 -6.048 9.675 1.00 0.00 O ATOM 306 CB PHE A 26 1.940 -4.228 7.184 1.00 0.00 C ATOM 307 CG PHE A 26 0.526 -3.843 7.511 1.00 0.00 C ATOM 308 CD1 PHE A 26 0.220 -2.553 7.912 1.00 0.00 C ATOM 309 CD2 PHE A 26 -0.498 -4.772 7.417 1.00 0.00 C ATOM 310 CE1 PHE A 26 -1.081 -2.195 8.214 1.00 0.00 C ATOM 311 CE2 PHE A 26 -1.800 -4.420 7.717 1.00 0.00 C ATOM 312 CZ PHE A 26 -2.092 -3.130 8.117 1.00 0.00 C ATOM 0 H PHE A 26 4.522 -5.076 7.471 1.00 0.00 H new ATOM 0 HA PHE A 26 2.759 -3.128 8.840 1.00 0.00 H new ATOM 0 HB2 PHE A 26 2.300 -3.600 6.369 1.00 0.00 H new ATOM 0 HB3 PHE A 26 1.954 -5.257 6.824 1.00 0.00 H new ATOM 0 HD1 PHE A 26 1.007 -1.818 7.990 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -0.276 -5.782 7.106 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -1.306 -1.186 8.525 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -2.589 -5.153 7.639 1.00 0.00 H new ATOM 0 HZ PHE A 26 -3.109 -2.854 8.353 1.00 0.00 H new ATOM 322 N GLU A 27 1.392 -5.128 9.972 1.00 0.00 N ATOM 323 CA GLU A 27 0.977 -6.103 10.974 1.00 0.00 C ATOM 324 C GLU A 27 1.609 -7.465 10.703 1.00 0.00 C ATOM 325 O GLU A 27 2.200 -8.075 11.594 1.00 0.00 O ATOM 326 CB GLU A 27 -0.547 -6.230 10.993 1.00 0.00 C ATOM 327 CG GLU A 27 -1.258 -4.972 11.463 1.00 0.00 C ATOM 328 CD GLU A 27 -0.926 -4.617 12.899 1.00 0.00 C ATOM 329 OE1 GLU A 27 -1.025 -5.508 13.768 1.00 0.00 O ATOM 330 OE2 GLU A 27 -0.567 -3.448 13.154 1.00 0.00 O ATOM 0 H GLU A 27 0.691 -4.419 9.757 1.00 0.00 H new ATOM 0 HA GLU A 27 1.317 -5.752 11.948 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -0.895 -6.480 9.991 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -0.826 -7.059 11.643 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -0.984 -4.140 10.814 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -2.335 -5.110 11.366 1.00 0.00 H new ATOM 337 N GLU A 28 1.480 -7.935 9.466 1.00 0.00 N ATOM 338 CA GLU A 28 2.037 -9.226 9.078 1.00 0.00 C ATOM 339 C GLU A 28 2.790 -9.118 7.755 1.00 0.00 C ATOM 340 O GLU A 28 3.892 -9.648 7.610 1.00 0.00 O ATOM 341 CB GLU A 28 0.927 -10.272 8.962 1.00 0.00 C ATOM 342 CG GLU A 28 0.228 -10.567 10.279 1.00 0.00 C ATOM 343 CD GLU A 28 -0.430 -11.933 10.297 1.00 0.00 C ATOM 344 OE1 GLU A 28 0.220 -12.911 9.873 1.00 0.00 O ATOM 345 OE2 GLU A 28 -1.596 -12.022 10.735 1.00 0.00 O ATOM 0 H GLU A 28 0.995 -7.442 8.716 1.00 0.00 H new ATOM 0 HA GLU A 28 2.739 -9.537 9.852 1.00 0.00 H new ATOM 0 HB2 GLU A 28 0.189 -9.927 8.238 1.00 0.00 H new ATOM 0 HB3 GLU A 28 1.350 -11.197 8.570 1.00 0.00 H new ATOM 0 HG2 GLU A 28 0.952 -10.506 11.092 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -0.526 -9.802 10.465 1.00 0.00 H new ATOM 352 N ARG A 29 2.186 -8.428 6.792 1.00 0.00 N ATOM 353 CA ARG A 29 2.797 -8.252 5.480 1.00 0.00 C ATOM 354 C ARG A 29 3.851 -7.148 5.515 1.00 0.00 C ATOM 355 O ARG A 29 3.932 -6.386 6.478 1.00 0.00 O ATOM 356 CB ARG A 29 1.729 -7.920 4.437 1.00 0.00 C ATOM 357 CG ARG A 29 0.915 -9.124 3.994 1.00 0.00 C ATOM 358 CD ARG A 29 -0.119 -8.743 2.946 1.00 0.00 C ATOM 359 NE ARG A 29 -1.254 -9.661 2.937 1.00 0.00 N ATOM 360 CZ ARG A 29 -2.438 -9.361 2.416 1.00 0.00 C ATOM 361 NH1 ARG A 29 -2.642 -8.172 1.864 1.00 0.00 N ATOM 362 NH2 ARG A 29 -3.423 -10.250 2.446 1.00 0.00 N ATOM 0 H ARG A 29 1.275 -7.982 6.896 1.00 0.00 H new ATOM 0 HA ARG A 29 3.284 -9.187 5.205 1.00 0.00 H new ATOM 0 HB2 ARG A 29 1.055 -7.167 4.846 1.00 0.00 H new ATOM 0 HB3 ARG A 29 2.210 -7.477 3.565 1.00 0.00 H new ATOM 0 HG2 ARG A 29 1.581 -9.886 3.589 1.00 0.00 H new ATOM 0 HG3 ARG A 29 0.415 -9.564 4.857 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -0.474 -7.730 3.138 1.00 0.00 H new ATOM 0 HD3 ARG A 29 0.349 -8.735 1.961 1.00 0.00 H new ATOM 0 HE ARG A 29 -1.131 -10.584 3.354 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -1.888 -7.485 1.839 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -3.553 -7.945 1.465 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -3.271 -11.165 2.870 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -4.332 -10.018 2.045 1.00 0.00 H new ATOM 376 N GLN A 30 4.654 -7.071 4.459 1.00 0.00 N ATOM 377 CA GLN A 30 5.702 -6.061 4.370 1.00 0.00 C ATOM 378 C GLN A 30 5.951 -5.661 2.920 1.00 0.00 C ATOM 379 O GLN A 30 5.378 -6.243 1.998 1.00 0.00 O ATOM 380 CB GLN A 30 6.996 -6.583 4.997 1.00 0.00 C ATOM 381 CG GLN A 30 6.800 -7.203 6.371 1.00 0.00 C ATOM 382 CD GLN A 30 8.111 -7.568 7.040 1.00 0.00 C ATOM 383 OE1 GLN A 30 8.495 -6.971 8.046 1.00 0.00 O ATOM 384 NE2 GLN A 30 8.806 -8.553 6.483 1.00 0.00 N ATOM 0 H GLN A 30 4.599 -7.695 3.654 1.00 0.00 H new ATOM 0 HA GLN A 30 5.370 -5.180 4.919 1.00 0.00 H new ATOM 0 HB2 GLN A 30 7.438 -7.325 4.332 1.00 0.00 H new ATOM 0 HB3 GLN A 30 7.708 -5.762 5.076 1.00 0.00 H new ATOM 0 HG2 GLN A 30 6.255 -6.505 7.006 1.00 0.00 H new ATOM 0 HG3 GLN A 30 6.183 -8.097 6.277 1.00 0.00 H new ATOM 0 HE21 GLN A 30 8.450 -9.020 5.649 1.00 0.00 H new ATOM 0 HE22 GLN A 30 9.696 -8.842 6.889 1.00 0.00 H new ATOM 393 N TRP A 31 6.808 -4.666 2.725 1.00 0.00 N ATOM 394 CA TRP A 31 7.133 -4.188 1.386 1.00 0.00 C ATOM 395 C TRP A 31 8.463 -3.444 1.380 1.00 0.00 C ATOM 396 O TRP A 31 9.159 -3.388 2.395 1.00 0.00 O ATOM 397 CB TRP A 31 6.022 -3.275 0.865 1.00 0.00 C ATOM 398 CG TRP A 31 4.740 -3.999 0.585 1.00 0.00 C ATOM 399 CD1 TRP A 31 4.379 -4.604 -0.585 1.00 0.00 C ATOM 400 CD2 TRP A 31 3.649 -4.192 1.492 1.00 0.00 C ATOM 401 NE1 TRP A 31 3.129 -5.162 -0.460 1.00 0.00 N ATOM 402 CE2 TRP A 31 2.660 -4.924 0.805 1.00 0.00 C ATOM 403 CE3 TRP A 31 3.412 -3.820 2.818 1.00 0.00 C ATOM 404 CZ2 TRP A 31 1.456 -5.288 1.400 1.00 0.00 C ATOM 405 CZ3 TRP A 31 2.215 -4.182 3.407 1.00 0.00 C ATOM 406 CH2 TRP A 31 1.250 -4.910 2.700 1.00 0.00 C ATOM 0 H TRP A 31 7.291 -4.174 3.477 1.00 0.00 H new ATOM 0 HA TRP A 31 7.220 -5.054 0.730 1.00 0.00 H new ATOM 0 HB2 TRP A 31 5.835 -2.489 1.597 1.00 0.00 H new ATOM 0 HB3 TRP A 31 6.362 -2.786 -0.048 1.00 0.00 H new ATOM 0 HD1 TRP A 31 4.986 -4.639 -1.477 1.00 0.00 H new ATOM 0 HE1 TRP A 31 2.631 -5.671 -1.191 1.00 0.00 H new ATOM 0 HE3 TRP A 31 4.150 -3.260 3.372 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 0.710 -5.849 0.856 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 2.021 -3.898 4.431 1.00 0.00 H new ATOM 0 HH2 TRP A 31 0.325 -5.179 3.189 1.00 0.00 H new ATOM 417 N HIS A 32 8.813 -2.873 0.232 1.00 0.00 N ATOM 418 CA HIS A 32 10.061 -2.131 0.096 1.00 0.00 C ATOM 419 C HIS A 32 9.790 -0.643 -0.104 1.00 0.00 C ATOM 420 O HIS A 32 8.681 -0.247 -0.462 1.00 0.00 O ATOM 421 CB HIS A 32 10.878 -2.675 -1.077 1.00 0.00 C ATOM 422 CG HIS A 32 11.641 -3.921 -0.748 1.00 0.00 C ATOM 423 ND1 HIS A 32 11.754 -4.986 -1.617 1.00 0.00 N ATOM 424 CD2 HIS A 32 12.335 -4.267 0.361 1.00 0.00 C ATOM 425 CE1 HIS A 32 12.482 -5.934 -1.056 1.00 0.00 C ATOM 426 NE2 HIS A 32 12.847 -5.523 0.145 1.00 0.00 N ATOM 0 H HIS A 32 8.250 -2.910 -0.618 1.00 0.00 H new ATOM 0 HA HIS A 32 10.632 -2.258 1.016 1.00 0.00 H new ATOM 0 HB2 HIS A 32 10.208 -2.879 -1.912 1.00 0.00 H new ATOM 0 HB3 HIS A 32 11.577 -1.908 -1.409 1.00 0.00 H new ATOM 0 HD2 HIS A 32 12.462 -3.667 1.250 1.00 0.00 H new ATOM 0 HE1 HIS A 32 12.736 -6.884 -1.503 1.00 0.00 H new ATOM 0 HE2 HIS A 32 13.417 -6.052 0.805 1.00 0.00 H new ATOM 434 N ASN A 33 10.810 0.177 0.130 1.00 0.00 N ATOM 435 CA ASN A 33 10.680 1.621 -0.024 1.00 0.00 C ATOM 436 C ASN A 33 10.082 1.972 -1.383 1.00 0.00 C ATOM 437 O ASN A 33 9.405 2.990 -1.530 1.00 0.00 O ATOM 438 CB ASN A 33 12.044 2.296 0.135 1.00 0.00 C ATOM 439 CG ASN A 33 12.526 2.295 1.573 1.00 0.00 C ATOM 440 OD1 ASN A 33 13.264 1.402 1.991 1.00 0.00 O ATOM 441 ND2 ASN A 33 12.109 3.298 2.337 1.00 0.00 N ATOM 0 H ASN A 33 11.735 -0.134 0.427 1.00 0.00 H new ATOM 0 HA ASN A 33 10.008 1.985 0.753 1.00 0.00 H new ATOM 0 HB2 ASN A 33 12.775 1.784 -0.491 1.00 0.00 H new ATOM 0 HB3 ASN A 33 11.982 3.323 -0.224 1.00 0.00 H new ATOM 0 HD21 ASN A 33 12.400 3.351 3.313 1.00 0.00 H new ATOM 0 HD22 ASN A 33 11.498 4.016 1.948 1.00 0.00 H new ATOM 448 N ASP A 34 10.336 1.123 -2.372 1.00 0.00 N ATOM 449 CA ASP A 34 9.822 1.342 -3.719 1.00 0.00 C ATOM 450 C ASP A 34 8.602 0.464 -3.984 1.00 0.00 C ATOM 451 O ASP A 34 7.534 0.959 -4.346 1.00 0.00 O ATOM 452 CB ASP A 34 10.908 1.054 -4.756 1.00 0.00 C ATOM 453 CG ASP A 34 10.501 1.478 -6.154 1.00 0.00 C ATOM 454 OD1 ASP A 34 10.158 2.664 -6.338 1.00 0.00 O ATOM 455 OD2 ASP A 34 10.527 0.623 -7.064 1.00 0.00 O ATOM 0 H ASP A 34 10.895 0.276 -2.267 1.00 0.00 H new ATOM 0 HA ASP A 34 9.521 2.386 -3.801 1.00 0.00 H new ATOM 0 HB2 ASP A 34 11.823 1.575 -4.474 1.00 0.00 H new ATOM 0 HB3 ASP A 34 11.134 -0.012 -4.754 1.00 0.00 H new ATOM 460 N CYS A 35 8.769 -0.842 -3.803 1.00 0.00 N ATOM 461 CA CYS A 35 7.683 -1.789 -4.024 1.00 0.00 C ATOM 462 C CYS A 35 6.392 -1.299 -3.374 1.00 0.00 C ATOM 463 O CYS A 35 5.311 -1.415 -3.952 1.00 0.00 O ATOM 464 CB CYS A 35 8.057 -3.164 -3.466 1.00 0.00 C ATOM 465 SG CYS A 35 9.484 -3.939 -4.293 1.00 0.00 S ATOM 0 H CYS A 35 9.646 -1.268 -3.504 1.00 0.00 H new ATOM 0 HA CYS A 35 7.519 -1.871 -5.098 1.00 0.00 H new ATOM 0 HB2 CYS A 35 8.276 -3.065 -2.403 1.00 0.00 H new ATOM 0 HB3 CYS A 35 7.196 -3.826 -3.554 1.00 0.00 H new ATOM 0 HG CYS A 35 10.310 -4.393 -3.398 1.00 0.00 H new ATOM 470 N PHE A 36 6.514 -0.751 -2.170 1.00 0.00 N ATOM 471 CA PHE A 36 5.357 -0.243 -1.441 1.00 0.00 C ATOM 472 C PHE A 36 4.634 0.830 -2.249 1.00 0.00 C ATOM 473 O PHE A 36 4.920 2.020 -2.118 1.00 0.00 O ATOM 474 CB PHE A 36 5.790 0.326 -0.088 1.00 0.00 C ATOM 475 CG PHE A 36 4.670 0.424 0.907 1.00 0.00 C ATOM 476 CD1 PHE A 36 3.889 -0.682 1.201 1.00 0.00 C ATOM 477 CD2 PHE A 36 4.398 1.621 1.550 1.00 0.00 C ATOM 478 CE1 PHE A 36 2.857 -0.595 2.117 1.00 0.00 C ATOM 479 CE2 PHE A 36 3.368 1.714 2.466 1.00 0.00 C ATOM 480 CZ PHE A 36 2.597 0.604 2.751 1.00 0.00 C ATOM 0 H PHE A 36 7.402 -0.647 -1.678 1.00 0.00 H new ATOM 0 HA PHE A 36 4.670 -1.073 -1.275 1.00 0.00 H new ATOM 0 HB2 PHE A 36 6.579 -0.302 0.326 1.00 0.00 H new ATOM 0 HB3 PHE A 36 6.218 1.317 -0.240 1.00 0.00 H new ATOM 0 HD1 PHE A 36 4.089 -1.623 0.709 1.00 0.00 H new ATOM 0 HD2 PHE A 36 4.999 2.492 1.332 1.00 0.00 H new ATOM 0 HE1 PHE A 36 2.255 -1.464 2.337 1.00 0.00 H new ATOM 0 HE2 PHE A 36 3.166 2.654 2.959 1.00 0.00 H new ATOM 0 HZ PHE A 36 1.792 0.674 3.468 1.00 0.00 H new ATOM 490 N ASN A 37 3.695 0.400 -3.085 1.00 0.00 N ATOM 491 CA ASN A 37 2.930 1.323 -3.916 1.00 0.00 C ATOM 492 C ASN A 37 1.493 0.838 -4.087 1.00 0.00 C ATOM 493 O ASN A 37 1.223 -0.362 -4.049 1.00 0.00 O ATOM 494 CB ASN A 37 3.594 1.479 -5.286 1.00 0.00 C ATOM 495 CG ASN A 37 4.281 0.207 -5.744 1.00 0.00 C ATOM 496 OD1 ASN A 37 3.650 -0.843 -5.864 1.00 0.00 O ATOM 497 ND2 ASN A 37 5.581 0.296 -6.001 1.00 0.00 N ATOM 0 H ASN A 37 3.445 -0.582 -3.205 1.00 0.00 H new ATOM 0 HA ASN A 37 2.911 2.292 -3.417 1.00 0.00 H new ATOM 0 HB2 ASN A 37 2.842 1.767 -6.020 1.00 0.00 H new ATOM 0 HB3 ASN A 37 4.324 2.288 -5.243 1.00 0.00 H new ATOM 0 HD21 ASN A 37 6.097 -0.527 -6.312 1.00 0.00 H new ATOM 0 HD22 ASN A 37 6.063 1.188 -5.888 1.00 0.00 H new ATOM 504 N CYS A 38 0.576 1.780 -4.277 1.00 0.00 N ATOM 505 CA CYS A 38 -0.833 1.451 -4.455 1.00 0.00 C ATOM 506 C CYS A 38 -1.003 0.297 -5.439 1.00 0.00 C ATOM 507 O CYS A 38 -0.055 -0.099 -6.118 1.00 0.00 O ATOM 508 CB CYS A 38 -1.606 2.675 -4.949 1.00 0.00 C ATOM 509 SG CYS A 38 -3.415 2.525 -4.794 1.00 0.00 S ATOM 0 H CYS A 38 0.783 2.778 -4.312 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.233 1.143 -3.489 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -1.276 3.550 -4.389 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -1.355 2.852 -5.995 1.00 0.00 H new ATOM 0 HG CYS A 38 -3.936 3.705 -4.631 1.00 0.00 H new ATOM 514 N LYS A 39 -2.217 -0.237 -5.512 1.00 0.00 N ATOM 515 CA LYS A 39 -2.513 -1.344 -6.414 1.00 0.00 C ATOM 516 C LYS A 39 -3.373 -0.878 -7.584 1.00 0.00 C ATOM 517 O LYS A 39 -3.520 -1.585 -8.581 1.00 0.00 O ATOM 518 CB LYS A 39 -3.226 -2.468 -5.659 1.00 0.00 C ATOM 519 CG LYS A 39 -2.977 -3.847 -6.243 1.00 0.00 C ATOM 520 CD LYS A 39 -4.076 -4.249 -7.213 1.00 0.00 C ATOM 521 CE LYS A 39 -3.570 -5.241 -8.249 1.00 0.00 C ATOM 522 NZ LYS A 39 -2.709 -4.584 -9.271 1.00 0.00 N ATOM 0 H LYS A 39 -3.012 0.079 -4.957 1.00 0.00 H new ATOM 0 HA LYS A 39 -1.569 -1.721 -6.808 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -2.900 -2.459 -4.619 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -4.298 -2.271 -5.659 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -2.016 -3.857 -6.757 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -2.916 -4.579 -5.437 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -4.906 -4.689 -6.661 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -4.462 -3.362 -7.715 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -3.006 -6.030 -7.751 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -4.418 -5.717 -8.741 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -2.979 -4.917 -10.219 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -2.833 -3.553 -9.218 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -1.713 -4.823 -9.091 1.00 0.00 H new ATOM 536 N LYS A 40 -3.939 0.318 -7.456 1.00 0.00 N ATOM 537 CA LYS A 40 -4.783 0.881 -8.504 1.00 0.00 C ATOM 538 C LYS A 40 -4.031 1.948 -9.293 1.00 0.00 C ATOM 539 O LYS A 40 -4.071 1.967 -10.524 1.00 0.00 O ATOM 540 CB LYS A 40 -6.052 1.482 -7.896 1.00 0.00 C ATOM 541 CG LYS A 40 -7.211 1.573 -8.875 1.00 0.00 C ATOM 542 CD LYS A 40 -8.199 2.653 -8.470 1.00 0.00 C ATOM 543 CE LYS A 40 -9.184 2.146 -7.428 1.00 0.00 C ATOM 544 NZ LYS A 40 -9.974 3.255 -6.824 1.00 0.00 N ATOM 0 H LYS A 40 -3.828 0.916 -6.637 1.00 0.00 H new ATOM 0 HA LYS A 40 -5.059 0.077 -9.186 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -6.356 0.879 -7.041 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -5.827 2.479 -7.518 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -6.829 1.784 -9.874 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -7.722 0.612 -8.926 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -7.658 3.512 -8.073 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -8.743 2.998 -9.349 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -9.861 1.427 -7.888 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -8.643 1.617 -6.644 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -10.633 2.868 -6.119 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -9.330 3.929 -6.362 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -10.511 3.744 -7.568 1.00 0.00 H new ATOM 558 N CYS A 41 -3.344 2.833 -8.579 1.00 0.00 N ATOM 559 CA CYS A 41 -2.582 3.902 -9.212 1.00 0.00 C ATOM 560 C CYS A 41 -1.083 3.691 -9.016 1.00 0.00 C ATOM 561 O CYS A 41 -0.264 4.418 -9.578 1.00 0.00 O ATOM 562 CB CYS A 41 -2.996 5.259 -8.641 1.00 0.00 C ATOM 563 SG CYS A 41 -2.553 5.496 -6.890 1.00 0.00 S ATOM 0 H CYS A 41 -3.299 2.831 -7.560 1.00 0.00 H new ATOM 0 HA CYS A 41 -2.797 3.884 -10.280 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -2.530 6.047 -9.232 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -4.074 5.373 -8.750 1.00 0.00 H new ATOM 0 HG CYS A 41 -2.896 4.443 -6.209 1.00 0.00 H new ATOM 568 N SER A 42 -0.732 2.691 -8.214 1.00 0.00 N ATOM 569 CA SER A 42 0.668 2.386 -7.940 1.00 0.00 C ATOM 570 C SER A 42 1.419 3.636 -7.494 1.00 0.00 C ATOM 571 O SER A 42 2.554 3.875 -7.909 1.00 0.00 O ATOM 572 CB SER A 42 1.335 1.793 -9.183 1.00 0.00 C ATOM 573 OG SER A 42 1.481 2.770 -10.198 1.00 0.00 O ATOM 0 H SER A 42 -1.397 2.078 -7.743 1.00 0.00 H new ATOM 0 HA SER A 42 0.704 1.654 -7.133 1.00 0.00 H new ATOM 0 HB2 SER A 42 2.313 1.391 -8.918 1.00 0.00 H new ATOM 0 HB3 SER A 42 0.739 0.961 -9.558 1.00 0.00 H new ATOM 0 HG SER A 42 1.152 3.633 -9.871 1.00 0.00 H new ATOM 579 N LEU A 43 0.778 4.432 -6.644 1.00 0.00 N ATOM 580 CA LEU A 43 1.384 5.659 -6.140 1.00 0.00 C ATOM 581 C LEU A 43 2.245 5.377 -4.912 1.00 0.00 C ATOM 582 O LEU A 43 1.968 4.452 -4.148 1.00 0.00 O ATOM 583 CB LEU A 43 0.300 6.681 -5.793 1.00 0.00 C ATOM 584 CG LEU A 43 0.769 7.929 -5.043 1.00 0.00 C ATOM 585 CD1 LEU A 43 1.520 8.864 -5.979 1.00 0.00 C ATOM 586 CD2 LEU A 43 -0.413 8.644 -4.406 1.00 0.00 C ATOM 0 H LEU A 43 -0.161 4.249 -6.290 1.00 0.00 H new ATOM 0 HA LEU A 43 2.023 6.068 -6.923 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -0.182 6.997 -6.718 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -0.460 6.184 -5.191 1.00 0.00 H new ATOM 0 HG LEU A 43 1.450 7.619 -4.250 1.00 0.00 H new ATOM 0 HD11 LEU A 43 1.846 9.746 -5.428 1.00 0.00 H new ATOM 0 HD12 LEU A 43 2.390 8.349 -6.387 1.00 0.00 H new ATOM 0 HD13 LEU A 43 0.863 9.168 -6.794 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -0.061 9.529 -3.877 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -1.119 8.942 -5.181 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -0.908 7.974 -3.703 1.00 0.00 H new ATOM 598 N SER A 44 3.287 6.181 -4.729 1.00 0.00 N ATOM 599 CA SER A 44 4.189 6.017 -3.595 1.00 0.00 C ATOM 600 C SER A 44 3.427 6.114 -2.277 1.00 0.00 C ATOM 601 O SER A 44 2.947 7.184 -1.901 1.00 0.00 O ATOM 602 CB SER A 44 5.294 7.074 -3.638 1.00 0.00 C ATOM 603 OG SER A 44 6.183 6.927 -2.544 1.00 0.00 O ATOM 0 H SER A 44 3.528 6.953 -5.351 1.00 0.00 H new ATOM 0 HA SER A 44 4.641 5.027 -3.661 1.00 0.00 H new ATOM 0 HB2 SER A 44 5.847 6.989 -4.574 1.00 0.00 H new ATOM 0 HB3 SER A 44 4.850 8.069 -3.619 1.00 0.00 H new ATOM 0 HG SER A 44 6.881 7.613 -2.595 1.00 0.00 H new ATOM 609 N LEU A 45 3.320 4.989 -1.578 1.00 0.00 N ATOM 610 CA LEU A 45 2.617 4.946 -0.300 1.00 0.00 C ATOM 611 C LEU A 45 3.586 5.140 0.861 1.00 0.00 C ATOM 612 O LEU A 45 3.235 5.724 1.886 1.00 0.00 O ATOM 613 CB LEU A 45 1.879 3.615 -0.147 1.00 0.00 C ATOM 614 CG LEU A 45 0.632 3.435 -1.014 1.00 0.00 C ATOM 615 CD1 LEU A 45 0.124 2.005 -0.928 1.00 0.00 C ATOM 616 CD2 LEU A 45 -0.454 4.415 -0.596 1.00 0.00 C ATOM 0 H LEU A 45 3.711 4.095 -1.874 1.00 0.00 H new ATOM 0 HA LEU A 45 1.893 5.760 -0.284 1.00 0.00 H new ATOM 0 HB2 LEU A 45 2.575 2.808 -0.375 1.00 0.00 H new ATOM 0 HB3 LEU A 45 1.590 3.501 0.898 1.00 0.00 H new ATOM 0 HG LEU A 45 0.900 3.641 -2.050 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -0.764 1.896 -1.551 1.00 0.00 H new ATOM 0 HD12 LEU A 45 0.899 1.322 -1.277 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -0.128 1.770 0.106 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -1.334 4.273 -1.224 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -0.720 4.240 0.447 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -0.087 5.435 -0.711 1.00 0.00 H new ATOM 628 N VAL A 46 4.809 4.646 0.694 1.00 0.00 N ATOM 629 CA VAL A 46 5.831 4.768 1.727 1.00 0.00 C ATOM 630 C VAL A 46 5.760 6.128 2.412 1.00 0.00 C ATOM 631 O VAL A 46 6.048 7.157 1.803 1.00 0.00 O ATOM 632 CB VAL A 46 7.244 4.571 1.145 1.00 0.00 C ATOM 633 CG1 VAL A 46 7.421 5.400 -0.118 1.00 0.00 C ATOM 634 CG2 VAL A 46 8.300 4.928 2.180 1.00 0.00 C ATOM 0 H VAL A 46 5.116 4.157 -0.147 1.00 0.00 H new ATOM 0 HA VAL A 46 5.636 3.985 2.460 1.00 0.00 H new ATOM 0 HB VAL A 46 7.367 3.521 0.881 1.00 0.00 H new ATOM 0 HG11 VAL A 46 8.425 5.248 -0.515 1.00 0.00 H new ATOM 0 HG12 VAL A 46 6.686 5.092 -0.862 1.00 0.00 H new ATOM 0 HG13 VAL A 46 7.279 6.455 0.116 1.00 0.00 H new ATOM 0 HG21 VAL A 46 9.292 4.783 1.752 1.00 0.00 H new ATOM 0 HG22 VAL A 46 8.181 5.970 2.476 1.00 0.00 H new ATOM 0 HG23 VAL A 46 8.184 4.287 3.054 1.00 0.00 H new ATOM 644 N GLY A 47 5.375 6.124 3.685 1.00 0.00 N ATOM 645 CA GLY A 47 5.274 7.363 4.433 1.00 0.00 C ATOM 646 C GLY A 47 3.922 8.029 4.272 1.00 0.00 C ATOM 647 O GLY A 47 3.818 9.255 4.303 1.00 0.00 O ATOM 0 H GLY A 47 5.131 5.285 4.211 1.00 0.00 H new ATOM 0 HA2 GLY A 47 5.453 7.162 5.489 1.00 0.00 H new ATOM 0 HA3 GLY A 47 6.055 8.048 4.102 1.00 0.00 H new ATOM 651 N ARG A 48 2.882 7.219 4.099 1.00 0.00 N ATOM 652 CA ARG A 48 1.530 7.737 3.930 1.00 0.00 C ATOM 653 C ARG A 48 0.517 6.863 4.663 1.00 0.00 C ATOM 654 O ARG A 48 0.862 5.809 5.196 1.00 0.00 O ATOM 655 CB ARG A 48 1.173 7.813 2.444 1.00 0.00 C ATOM 656 CG ARG A 48 2.202 8.556 1.607 1.00 0.00 C ATOM 657 CD ARG A 48 1.571 9.177 0.371 1.00 0.00 C ATOM 658 NE ARG A 48 2.491 10.078 -0.318 1.00 0.00 N ATOM 659 CZ ARG A 48 2.095 11.055 -1.127 1.00 0.00 C ATOM 660 NH1 ARG A 48 0.803 11.256 -1.346 1.00 0.00 N ATOM 661 NH2 ARG A 48 2.992 11.833 -1.718 1.00 0.00 N ATOM 0 H ARG A 48 2.950 6.202 4.072 1.00 0.00 H new ATOM 0 HA ARG A 48 1.496 8.739 4.357 1.00 0.00 H new ATOM 0 HB2 ARG A 48 1.062 6.801 2.054 1.00 0.00 H new ATOM 0 HB3 ARG A 48 0.206 8.304 2.336 1.00 0.00 H new ATOM 0 HG2 ARG A 48 2.668 9.336 2.209 1.00 0.00 H new ATOM 0 HG3 ARG A 48 2.993 7.869 1.307 1.00 0.00 H new ATOM 0 HD2 ARG A 48 1.257 8.387 -0.312 1.00 0.00 H new ATOM 0 HD3 ARG A 48 0.674 9.725 0.658 1.00 0.00 H new ATOM 0 HE ARG A 48 3.492 9.950 -0.170 1.00 0.00 H new ATOM 0 HH11 ARG A 48 0.110 10.660 -0.893 1.00 0.00 H new ATOM 0 HH12 ARG A 48 0.502 12.007 -1.967 1.00 0.00 H new ATOM 0 HH21 ARG A 48 3.987 11.682 -1.552 1.00 0.00 H new ATOM 0 HH22 ARG A 48 2.687 12.583 -2.339 1.00 0.00 H new ATOM 675 N GLY A 49 -0.735 7.309 4.686 1.00 0.00 N ATOM 676 CA GLY A 49 -1.779 6.556 5.357 1.00 0.00 C ATOM 677 C GLY A 49 -2.417 5.518 4.454 1.00 0.00 C ATOM 678 O GLY A 49 -3.629 5.535 4.237 1.00 0.00 O ATOM 0 H GLY A 49 -1.045 8.178 4.252 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -1.360 6.062 6.234 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -2.546 7.243 5.714 1.00 0.00 H new ATOM 682 N PHE A 50 -1.600 4.614 3.925 1.00 0.00 N ATOM 683 CA PHE A 50 -2.091 3.566 3.038 1.00 0.00 C ATOM 684 C PHE A 50 -3.135 2.703 3.742 1.00 0.00 C ATOM 685 O PHE A 50 -3.132 2.581 4.967 1.00 0.00 O ATOM 686 CB PHE A 50 -0.932 2.692 2.555 1.00 0.00 C ATOM 687 CG PHE A 50 -0.198 2.001 3.669 1.00 0.00 C ATOM 688 CD1 PHE A 50 0.820 2.647 4.351 1.00 0.00 C ATOM 689 CD2 PHE A 50 -0.526 0.705 4.034 1.00 0.00 C ATOM 690 CE1 PHE A 50 1.497 2.015 5.376 1.00 0.00 C ATOM 691 CE2 PHE A 50 0.147 0.068 5.059 1.00 0.00 C ATOM 692 CZ PHE A 50 1.161 0.723 5.730 1.00 0.00 C ATOM 0 H PHE A 50 -0.595 4.586 4.095 1.00 0.00 H new ATOM 0 HA PHE A 50 -2.560 4.043 2.177 1.00 0.00 H new ATOM 0 HB2 PHE A 50 -1.316 1.942 1.864 1.00 0.00 H new ATOM 0 HB3 PHE A 50 -0.229 3.310 1.996 1.00 0.00 H new ATOM 0 HD1 PHE A 50 1.088 3.657 4.078 1.00 0.00 H new ATOM 0 HD2 PHE A 50 -1.317 0.187 3.511 1.00 0.00 H new ATOM 0 HE1 PHE A 50 2.288 2.531 5.900 1.00 0.00 H new ATOM 0 HE2 PHE A 50 -0.120 -0.941 5.335 1.00 0.00 H new ATOM 0 HZ PHE A 50 1.690 0.226 6.530 1.00 0.00 H new ATOM 702 N LEU A 51 -4.027 2.107 2.958 1.00 0.00 N ATOM 703 CA LEU A 51 -5.078 1.256 3.504 1.00 0.00 C ATOM 704 C LEU A 51 -4.724 -0.219 3.342 1.00 0.00 C ATOM 705 O LEU A 51 -3.636 -0.560 2.875 1.00 0.00 O ATOM 706 CB LEU A 51 -6.411 1.551 2.814 1.00 0.00 C ATOM 707 CG LEU A 51 -6.808 3.025 2.723 1.00 0.00 C ATOM 708 CD1 LEU A 51 -6.104 3.696 1.555 1.00 0.00 C ATOM 709 CD2 LEU A 51 -8.317 3.163 2.590 1.00 0.00 C ATOM 0 H LEU A 51 -4.043 2.198 1.942 1.00 0.00 H new ATOM 0 HA LEU A 51 -5.171 1.474 4.568 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -6.373 1.143 1.804 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -7.198 1.015 3.345 1.00 0.00 H new ATOM 0 HG LEU A 51 -6.497 3.523 3.642 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -6.399 4.744 1.506 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -5.025 3.629 1.693 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -6.383 3.197 0.627 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -8.582 4.218 2.527 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -8.651 2.650 1.688 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -8.801 2.719 3.460 1.00 0.00 H new ATOM 721 N THR A 52 -5.650 -1.091 3.728 1.00 0.00 N ATOM 722 CA THR A 52 -5.436 -2.529 3.624 1.00 0.00 C ATOM 723 C THR A 52 -6.638 -3.219 2.990 1.00 0.00 C ATOM 724 O THR A 52 -7.640 -3.477 3.657 1.00 0.00 O ATOM 725 CB THR A 52 -5.167 -3.158 5.004 1.00 0.00 C ATOM 726 OG1 THR A 52 -6.157 -2.723 5.943 1.00 0.00 O ATOM 727 CG2 THR A 52 -3.782 -2.781 5.510 1.00 0.00 C ATOM 0 H THR A 52 -6.556 -0.826 4.116 1.00 0.00 H new ATOM 0 HA THR A 52 -4.561 -2.673 2.990 1.00 0.00 H new ATOM 0 HB THR A 52 -5.217 -4.242 4.900 1.00 0.00 H new ATOM 0 HG1 THR A 52 -7.046 -2.789 5.536 1.00 0.00 H new ATOM 0 HG21 THR A 52 -3.615 -3.237 6.486 1.00 0.00 H new ATOM 0 HG22 THR A 52 -3.028 -3.139 4.808 1.00 0.00 H new ATOM 0 HG23 THR A 52 -3.710 -1.697 5.598 1.00 0.00 H new ATOM 735 N GLU A 53 -6.531 -3.516 1.699 1.00 0.00 N ATOM 736 CA GLU A 53 -7.611 -4.177 0.975 1.00 0.00 C ATOM 737 C GLU A 53 -7.619 -5.676 1.260 1.00 0.00 C ATOM 738 O GLU A 53 -6.682 -6.211 1.853 1.00 0.00 O ATOM 739 CB GLU A 53 -7.472 -3.933 -0.529 1.00 0.00 C ATOM 740 CG GLU A 53 -8.796 -3.948 -1.273 1.00 0.00 C ATOM 741 CD GLU A 53 -9.864 -3.123 -0.580 1.00 0.00 C ATOM 742 OE1 GLU A 53 -9.964 -1.914 -0.874 1.00 0.00 O ATOM 743 OE2 GLU A 53 -10.599 -3.689 0.256 1.00 0.00 O ATOM 0 H GLU A 53 -5.708 -3.310 1.133 1.00 0.00 H new ATOM 0 HA GLU A 53 -8.555 -3.754 1.318 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -6.986 -2.971 -0.689 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -6.818 -4.695 -0.953 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -8.645 -3.566 -2.283 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -9.143 -4.977 -1.370 1.00 0.00 H new ATOM 750 N ARG A 54 -8.683 -6.348 0.833 1.00 0.00 N ATOM 751 CA ARG A 54 -8.815 -7.785 1.043 1.00 0.00 C ATOM 752 C ARG A 54 -7.456 -8.474 0.952 1.00 0.00 C ATOM 753 O ARG A 54 -6.917 -8.940 1.956 1.00 0.00 O ATOM 754 CB ARG A 54 -9.773 -8.386 0.014 1.00 0.00 C ATOM 755 CG ARG A 54 -11.225 -7.991 0.229 1.00 0.00 C ATOM 756 CD ARG A 54 -11.762 -8.536 1.543 1.00 0.00 C ATOM 757 NE ARG A 54 -13.218 -8.457 1.615 1.00 0.00 N ATOM 758 CZ ARG A 54 -13.879 -7.356 1.953 1.00 0.00 C ATOM 759 NH1 ARG A 54 -13.216 -6.246 2.250 1.00 0.00 N ATOM 760 NH2 ARG A 54 -15.205 -7.362 1.995 1.00 0.00 N ATOM 0 H ARG A 54 -9.466 -5.920 0.339 1.00 0.00 H new ATOM 0 HA ARG A 54 -9.219 -7.946 2.043 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -9.464 -8.073 -0.983 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -9.692 -9.473 0.046 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -11.313 -6.905 0.222 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -11.831 -8.365 -0.596 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -11.449 -9.574 1.660 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -11.327 -7.977 2.372 1.00 0.00 H new ATOM 0 HE ARG A 54 -13.757 -9.294 1.393 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -12.197 -6.237 2.219 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -13.726 -5.401 2.509 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -15.719 -8.213 1.767 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -15.711 -6.515 2.255 1.00 0.00 H new ATOM 774 N ASP A 55 -6.909 -8.535 -0.257 1.00 0.00 N ATOM 775 CA ASP A 55 -5.614 -9.167 -0.479 1.00 0.00 C ATOM 776 C ASP A 55 -4.659 -8.213 -1.190 1.00 0.00 C ATOM 777 O ASP A 55 -3.733 -8.644 -1.877 1.00 0.00 O ATOM 778 CB ASP A 55 -5.781 -10.447 -1.299 1.00 0.00 C ATOM 779 CG ASP A 55 -6.450 -11.556 -0.512 1.00 0.00 C ATOM 780 OD1 ASP A 55 -5.751 -12.238 0.267 1.00 0.00 O ATOM 781 OD2 ASP A 55 -7.674 -11.742 -0.673 1.00 0.00 O ATOM 0 H ASP A 55 -7.342 -8.154 -1.098 1.00 0.00 H new ATOM 0 HA ASP A 55 -5.189 -9.420 0.492 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -6.371 -10.230 -2.189 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -4.803 -10.787 -1.640 1.00 0.00 H new ATOM 786 N ASP A 56 -4.892 -6.916 -1.021 1.00 0.00 N ATOM 787 CA ASP A 56 -4.052 -5.901 -1.647 1.00 0.00 C ATOM 788 C ASP A 56 -4.102 -4.595 -0.860 1.00 0.00 C ATOM 789 O ASP A 56 -4.906 -4.443 0.060 1.00 0.00 O ATOM 790 CB ASP A 56 -4.497 -5.659 -3.090 1.00 0.00 C ATOM 791 CG ASP A 56 -4.149 -6.817 -4.005 1.00 0.00 C ATOM 792 OD1 ASP A 56 -3.041 -7.375 -3.860 1.00 0.00 O ATOM 793 OD2 ASP A 56 -4.984 -7.165 -4.865 1.00 0.00 O ATOM 0 H ASP A 56 -5.655 -6.543 -0.456 1.00 0.00 H new ATOM 0 HA ASP A 56 -3.024 -6.265 -1.649 1.00 0.00 H new ATOM 0 HB2 ASP A 56 -5.574 -5.493 -3.112 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -4.027 -4.750 -3.465 1.00 0.00 H new ATOM 798 N ILE A 57 -3.238 -3.655 -1.228 1.00 0.00 N ATOM 799 CA ILE A 57 -3.184 -2.363 -0.557 1.00 0.00 C ATOM 800 C ILE A 57 -3.604 -1.237 -1.497 1.00 0.00 C ATOM 801 O ILE A 57 -3.562 -1.386 -2.719 1.00 0.00 O ATOM 802 CB ILE A 57 -1.771 -2.066 -0.019 1.00 0.00 C ATOM 803 CG1 ILE A 57 -0.731 -2.249 -1.126 1.00 0.00 C ATOM 804 CG2 ILE A 57 -1.456 -2.967 1.166 1.00 0.00 C ATOM 805 CD1 ILE A 57 0.634 -1.704 -0.769 1.00 0.00 C ATOM 0 H ILE A 57 -2.566 -3.764 -1.987 1.00 0.00 H new ATOM 0 HA ILE A 57 -3.880 -2.414 0.280 1.00 0.00 H new ATOM 0 HB ILE A 57 -1.736 -1.030 0.318 1.00 0.00 H new ATOM 0 HG12 ILE A 57 -0.641 -3.311 -1.356 1.00 0.00 H new ATOM 0 HG13 ILE A 57 -1.085 -1.755 -2.031 1.00 0.00 H new ATOM 0 HG21 ILE A 57 -0.455 -2.746 1.535 1.00 0.00 H new ATOM 0 HG22 ILE A 57 -2.182 -2.792 1.960 1.00 0.00 H new ATOM 0 HG23 ILE A 57 -1.505 -4.010 0.853 1.00 0.00 H new ATOM 0 HD11 ILE A 57 1.320 -1.868 -1.600 1.00 0.00 H new ATOM 0 HD12 ILE A 57 0.558 -0.636 -0.567 1.00 0.00 H new ATOM 0 HD13 ILE A 57 1.009 -2.215 0.118 1.00 0.00 H new ATOM 817 N LEU A 58 -4.008 -0.112 -0.919 1.00 0.00 N ATOM 818 CA LEU A 58 -4.435 1.041 -1.704 1.00 0.00 C ATOM 819 C LEU A 58 -4.114 2.344 -0.978 1.00 0.00 C ATOM 820 O LEU A 58 -3.872 2.351 0.229 1.00 0.00 O ATOM 821 CB LEU A 58 -5.935 0.960 -1.992 1.00 0.00 C ATOM 822 CG LEU A 58 -6.432 -0.352 -2.599 1.00 0.00 C ATOM 823 CD1 LEU A 58 -7.873 -0.617 -2.191 1.00 0.00 C ATOM 824 CD2 LEU A 58 -6.301 -0.322 -4.115 1.00 0.00 C ATOM 0 H LEU A 58 -4.049 0.027 0.091 1.00 0.00 H new ATOM 0 HA LEU A 58 -3.889 1.029 -2.647 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -6.473 1.133 -1.060 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -6.199 1.773 -2.668 1.00 0.00 H new ATOM 0 HG LEU A 58 -5.813 -1.164 -2.217 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -8.210 -1.555 -2.632 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -7.937 -0.683 -1.105 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -8.506 0.197 -2.543 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -6.659 -1.264 -4.530 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -6.894 0.500 -4.515 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -5.255 -0.180 -4.387 1.00 0.00 H new ATOM 836 N CYS A 59 -4.115 3.445 -1.722 1.00 0.00 N ATOM 837 CA CYS A 59 -3.827 4.755 -1.149 1.00 0.00 C ATOM 838 C CYS A 59 -5.116 5.482 -0.778 1.00 0.00 C ATOM 839 O CYS A 59 -6.190 5.207 -1.313 1.00 0.00 O ATOM 840 CB CYS A 59 -3.018 5.599 -2.137 1.00 0.00 C ATOM 841 SG CYS A 59 -3.965 6.149 -3.593 1.00 0.00 S ATOM 0 H CYS A 59 -4.312 3.456 -2.723 1.00 0.00 H new ATOM 0 HA CYS A 59 -3.241 4.607 -0.242 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -2.629 6.475 -1.617 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -2.158 5.020 -2.474 1.00 0.00 H new ATOM 0 HG CYS A 59 -3.316 5.837 -4.676 1.00 0.00 H new ATOM 846 N PRO A 60 -5.008 6.433 0.162 1.00 0.00 N ATOM 847 CA PRO A 60 -6.154 7.220 0.627 1.00 0.00 C ATOM 848 C PRO A 60 -6.982 7.775 -0.528 1.00 0.00 C ATOM 849 O PRO A 60 -8.186 7.996 -0.391 1.00 0.00 O ATOM 850 CB PRO A 60 -5.506 8.360 1.416 1.00 0.00 C ATOM 851 CG PRO A 60 -4.199 7.809 1.873 1.00 0.00 C ATOM 852 CD PRO A 60 -3.759 6.814 0.844 1.00 0.00 C ATOM 0 HA PRO A 60 -6.849 6.620 1.214 1.00 0.00 H new ATOM 0 HB2 PRO A 60 -5.367 9.244 0.793 1.00 0.00 H new ATOM 0 HB3 PRO A 60 -6.126 8.660 2.261 1.00 0.00 H new ATOM 0 HG2 PRO A 60 -3.462 8.604 1.980 1.00 0.00 H new ATOM 0 HG3 PRO A 60 -4.301 7.335 2.849 1.00 0.00 H new ATOM 0 HD2 PRO A 60 -3.041 7.249 0.149 1.00 0.00 H new ATOM 0 HD3 PRO A 60 -3.276 5.952 1.303 1.00 0.00 H new ATOM 860 N ASP A 61 -6.330 7.998 -1.663 1.00 0.00 N ATOM 861 CA ASP A 61 -7.007 8.526 -2.843 1.00 0.00 C ATOM 862 C ASP A 61 -7.907 7.467 -3.472 1.00 0.00 C ATOM 863 O ASP A 61 -9.024 7.760 -3.899 1.00 0.00 O ATOM 864 CB ASP A 61 -5.984 9.018 -3.867 1.00 0.00 C ATOM 865 CG ASP A 61 -4.951 9.944 -3.255 1.00 0.00 C ATOM 866 OD1 ASP A 61 -5.352 10.919 -2.587 1.00 0.00 O ATOM 867 OD2 ASP A 61 -3.742 9.693 -3.445 1.00 0.00 O ATOM 0 H ASP A 61 -5.334 7.822 -1.792 1.00 0.00 H new ATOM 0 HA ASP A 61 -7.628 9.365 -2.530 1.00 0.00 H new ATOM 0 HB2 ASP A 61 -5.480 8.161 -4.313 1.00 0.00 H new ATOM 0 HB3 ASP A 61 -6.502 9.538 -4.673 1.00 0.00 H new ATOM 872 N CYS A 62 -7.413 6.235 -3.528 1.00 0.00 N ATOM 873 CA CYS A 62 -8.170 5.132 -4.106 1.00 0.00 C ATOM 874 C CYS A 62 -9.136 4.540 -3.084 1.00 0.00 C ATOM 875 O CYS A 62 -10.255 4.155 -3.421 1.00 0.00 O ATOM 876 CB CYS A 62 -7.221 4.045 -4.616 1.00 0.00 C ATOM 877 SG CYS A 62 -6.190 4.561 -6.027 1.00 0.00 S ATOM 0 H CYS A 62 -6.490 5.975 -3.179 1.00 0.00 H new ATOM 0 HA CYS A 62 -8.748 5.522 -4.944 1.00 0.00 H new ATOM 0 HB2 CYS A 62 -6.570 3.733 -3.799 1.00 0.00 H new ATOM 0 HB3 CYS A 62 -7.807 3.173 -4.907 1.00 0.00 H new ATOM 0 HG CYS A 62 -5.167 5.235 -5.593 1.00 0.00 H new ATOM 882 N GLY A 63 -8.695 4.471 -1.832 1.00 0.00 N ATOM 883 CA GLY A 63 -9.532 3.925 -0.779 1.00 0.00 C ATOM 884 C GLY A 63 -10.732 4.802 -0.480 1.00 0.00 C ATOM 885 O GLY A 63 -11.837 4.303 -0.266 1.00 0.00 O ATOM 0 H GLY A 63 -7.773 4.783 -1.528 1.00 0.00 H new ATOM 0 HA2 GLY A 63 -9.875 2.932 -1.070 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -8.939 3.805 0.127 1.00 0.00 H new