USER MOD reduce.3.24.130724 H: found=0, std=0, add=301, rem=0, adj=11 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= -0.456 USER MOD Set 1.2: A 41 CYS SG : rot -52:sc= 0.831 USER MOD Set 1.3: A 59 CYS SG : rot -127:sc= 0.13 USER MOD Set 1.4: A 62 CYS SG : rot 85:sc= -1.15 USER MOD Set 2.1: A 32 HIS : no HD1:sc= 0.0523 X(o=0.028,f=-0.25) USER MOD Set 2.2: A 35 CYS SG : rot 130:sc= -0.0238 USER MOD Single : A 25 SER OG : rot 36:sc= 0.0964 USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=-0.3) USER MOD Single : A 33 ASN : amide:sc= -0.233 X(o=-0.23,f=-0.17) USER MOD Single : A 37 ASN :FLIP amide:sc= -2.89! C(o=-3.5!,f=-2.9!) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 LYS NZ :NH3+ 169:sc= -0.866 (180deg=-1.32) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 52 THR OG1 : rot 45:sc= 0.334 USER MOD ----------------------------------------------------------------- ATOM 272 N ILE A 24 9.214 -1.451 4.329 1.00 0.00 N ATOM 273 CA ILE A 24 7.905 -1.299 4.952 1.00 0.00 C ATOM 274 C ILE A 24 7.479 -2.583 5.655 1.00 0.00 C ATOM 275 O ILE A 24 7.518 -3.665 5.071 1.00 0.00 O ATOM 276 CB ILE A 24 6.831 -0.912 3.919 1.00 0.00 C ATOM 277 CG1 ILE A 24 7.378 0.141 2.952 1.00 0.00 C ATOM 278 CG2 ILE A 24 5.583 -0.397 4.620 1.00 0.00 C ATOM 279 CD1 ILE A 24 7.656 1.476 3.606 1.00 0.00 C ATOM 0 HA ILE A 24 7.996 -0.498 5.686 1.00 0.00 H new ATOM 0 HB ILE A 24 6.562 -1.800 3.346 1.00 0.00 H new ATOM 0 HG12 ILE A 24 8.298 -0.233 2.503 1.00 0.00 H new ATOM 0 HG13 ILE A 24 6.663 0.284 2.142 1.00 0.00 H new ATOM 0 HG21 ILE A 24 4.833 -0.127 3.876 1.00 0.00 H new ATOM 0 HG22 ILE A 24 5.185 -1.175 5.272 1.00 0.00 H new ATOM 0 HG23 ILE A 24 5.836 0.481 5.215 1.00 0.00 H new ATOM 0 HD11 ILE A 24 8.041 2.173 2.861 1.00 0.00 H new ATOM 0 HD12 ILE A 24 6.734 1.872 4.031 1.00 0.00 H new ATOM 0 HD13 ILE A 24 8.394 1.347 4.398 1.00 0.00 H new ATOM 291 N SER A 25 7.070 -2.455 6.914 1.00 0.00 N ATOM 292 CA SER A 25 6.638 -3.605 7.698 1.00 0.00 C ATOM 293 C SER A 25 5.211 -3.414 8.203 1.00 0.00 C ATOM 294 O SER A 25 4.894 -2.406 8.836 1.00 0.00 O ATOM 295 CB SER A 25 7.583 -3.828 8.880 1.00 0.00 C ATOM 296 OG SER A 25 7.788 -2.626 9.602 1.00 0.00 O ATOM 0 H SER A 25 7.029 -1.566 7.412 1.00 0.00 H new ATOM 0 HA SER A 25 6.662 -4.483 7.052 1.00 0.00 H new ATOM 0 HB2 SER A 25 7.169 -4.588 9.543 1.00 0.00 H new ATOM 0 HB3 SER A 25 8.539 -4.207 8.519 1.00 0.00 H new ATOM 0 HG SER A 25 6.958 -2.105 9.612 1.00 0.00 H new ATOM 302 N PHE A 26 4.353 -4.388 7.918 1.00 0.00 N ATOM 303 CA PHE A 26 2.959 -4.327 8.341 1.00 0.00 C ATOM 304 C PHE A 26 2.633 -5.464 9.305 1.00 0.00 C ATOM 305 O PHE A 26 3.458 -6.346 9.541 1.00 0.00 O ATOM 306 CB PHE A 26 2.032 -4.392 7.126 1.00 0.00 C ATOM 307 CG PHE A 26 0.605 -4.044 7.441 1.00 0.00 C ATOM 308 CD1 PHE A 26 0.293 -2.855 8.080 1.00 0.00 C ATOM 309 CD2 PHE A 26 -0.424 -4.907 7.099 1.00 0.00 C ATOM 310 CE1 PHE A 26 -1.019 -2.532 8.372 1.00 0.00 C ATOM 311 CE2 PHE A 26 -1.738 -4.589 7.388 1.00 0.00 C ATOM 312 CZ PHE A 26 -2.036 -3.401 8.026 1.00 0.00 C ATOM 0 H PHE A 26 4.599 -5.229 7.396 1.00 0.00 H new ATOM 0 HA PHE A 26 2.803 -3.380 8.858 1.00 0.00 H new ATOM 0 HB2 PHE A 26 2.403 -3.712 6.359 1.00 0.00 H new ATOM 0 HB3 PHE A 26 2.068 -5.397 6.705 1.00 0.00 H new ATOM 0 HD1 PHE A 26 1.084 -2.172 8.353 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -0.197 -5.838 6.601 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -1.249 -1.602 8.870 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -2.531 -5.269 7.115 1.00 0.00 H new ATOM 0 HZ PHE A 26 -3.062 -3.152 8.254 1.00 0.00 H new ATOM 322 N GLU A 27 1.425 -5.436 9.858 1.00 0.00 N ATOM 323 CA GLU A 27 0.991 -6.463 10.797 1.00 0.00 C ATOM 324 C GLU A 27 1.598 -7.817 10.441 1.00 0.00 C ATOM 325 O GLU A 27 2.191 -8.485 11.287 1.00 0.00 O ATOM 326 CB GLU A 27 -0.536 -6.563 10.808 1.00 0.00 C ATOM 327 CG GLU A 27 -1.224 -5.319 11.343 1.00 0.00 C ATOM 328 CD GLU A 27 -2.726 -5.486 11.457 1.00 0.00 C ATOM 329 OE1 GLU A 27 -3.170 -6.531 11.977 1.00 0.00 O ATOM 330 OE2 GLU A 27 -3.459 -4.571 11.025 1.00 0.00 O ATOM 0 H GLU A 27 0.730 -4.713 9.672 1.00 0.00 H new ATOM 0 HA GLU A 27 1.336 -6.180 11.791 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -0.886 -6.754 9.794 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -0.831 -7.420 11.414 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -0.814 -5.075 12.323 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -1.005 -4.477 10.687 1.00 0.00 H new ATOM 337 N GLU A 28 1.444 -8.215 9.182 1.00 0.00 N ATOM 338 CA GLU A 28 1.975 -9.490 8.714 1.00 0.00 C ATOM 339 C GLU A 28 2.713 -9.319 7.389 1.00 0.00 C ATOM 340 O GLU A 28 3.788 -9.883 7.187 1.00 0.00 O ATOM 341 CB GLU A 28 0.847 -10.511 8.554 1.00 0.00 C ATOM 342 CG GLU A 28 0.083 -10.780 9.840 1.00 0.00 C ATOM 343 CD GLU A 28 -0.535 -12.165 9.872 1.00 0.00 C ATOM 344 OE1 GLU A 28 -1.030 -12.617 8.818 1.00 0.00 O ATOM 345 OE2 GLU A 28 -0.526 -12.795 10.950 1.00 0.00 O ATOM 0 H GLU A 28 0.956 -7.673 8.468 1.00 0.00 H new ATOM 0 HA GLU A 28 2.682 -9.855 9.459 1.00 0.00 H new ATOM 0 HB2 GLU A 28 0.150 -10.154 7.795 1.00 0.00 H new ATOM 0 HB3 GLU A 28 1.266 -11.448 8.187 1.00 0.00 H new ATOM 0 HG2 GLU A 28 0.757 -10.667 10.689 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -0.702 -10.033 9.955 1.00 0.00 H new ATOM 352 N ARG A 29 2.125 -8.537 6.489 1.00 0.00 N ATOM 353 CA ARG A 29 2.724 -8.293 5.182 1.00 0.00 C ATOM 354 C ARG A 29 3.807 -7.222 5.273 1.00 0.00 C ATOM 355 O ARG A 29 3.894 -6.495 6.262 1.00 0.00 O ATOM 356 CB ARG A 29 1.653 -7.866 4.178 1.00 0.00 C ATOM 357 CG ARG A 29 0.690 -8.981 3.804 1.00 0.00 C ATOM 358 CD ARG A 29 -0.029 -8.681 2.498 1.00 0.00 C ATOM 359 NE ARG A 29 -1.335 -9.332 2.430 1.00 0.00 N ATOM 360 CZ ARG A 29 -2.443 -8.811 2.945 1.00 0.00 C ATOM 361 NH1 ARG A 29 -2.403 -7.639 3.563 1.00 0.00 N ATOM 362 NH2 ARG A 29 -3.594 -9.464 2.843 1.00 0.00 N ATOM 0 H ARG A 29 1.235 -8.062 6.641 1.00 0.00 H new ATOM 0 HA ARG A 29 3.182 -9.221 4.841 1.00 0.00 H new ATOM 0 HB2 ARG A 29 1.087 -7.033 4.595 1.00 0.00 H new ATOM 0 HB3 ARG A 29 2.140 -7.499 3.274 1.00 0.00 H new ATOM 0 HG2 ARG A 29 1.236 -9.920 3.713 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -0.041 -9.114 4.601 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -0.155 -7.603 2.393 1.00 0.00 H new ATOM 0 HD3 ARG A 29 0.586 -9.013 1.661 1.00 0.00 H new ATOM 0 HE ARG A 29 -1.400 -10.236 1.962 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -1.520 -7.135 3.644 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -3.255 -7.241 3.958 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -3.628 -10.366 2.369 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -4.444 -9.063 3.239 1.00 0.00 H new ATOM 376 N GLN A 30 4.631 -7.131 4.233 1.00 0.00 N ATOM 377 CA GLN A 30 5.709 -6.150 4.197 1.00 0.00 C ATOM 378 C GLN A 30 5.985 -5.697 2.767 1.00 0.00 C ATOM 379 O GLN A 30 5.396 -6.215 1.817 1.00 0.00 O ATOM 380 CB GLN A 30 6.981 -6.734 4.814 1.00 0.00 C ATOM 381 CG GLN A 30 6.770 -7.321 6.200 1.00 0.00 C ATOM 382 CD GLN A 30 8.035 -7.924 6.777 1.00 0.00 C ATOM 383 OE1 GLN A 30 8.788 -8.603 6.078 1.00 0.00 O ATOM 384 NE2 GLN A 30 8.277 -7.679 8.060 1.00 0.00 N ATOM 0 H GLN A 30 4.572 -7.724 3.405 1.00 0.00 H new ATOM 0 HA GLN A 30 5.397 -5.283 4.780 1.00 0.00 H new ATOM 0 HB2 GLN A 30 7.371 -7.510 4.155 1.00 0.00 H new ATOM 0 HB3 GLN A 30 7.739 -5.953 4.871 1.00 0.00 H new ATOM 0 HG2 GLN A 30 6.406 -6.541 6.869 1.00 0.00 H new ATOM 0 HG3 GLN A 30 5.996 -8.087 6.152 1.00 0.00 H new ATOM 0 HE21 GLN A 30 7.626 -7.111 8.602 1.00 0.00 H new ATOM 0 HE22 GLN A 30 9.114 -8.059 8.503 1.00 0.00 H new ATOM 393 N TRP A 31 6.883 -4.730 2.621 1.00 0.00 N ATOM 394 CA TRP A 31 7.237 -4.208 1.306 1.00 0.00 C ATOM 395 C TRP A 31 8.550 -3.436 1.362 1.00 0.00 C ATOM 396 O TRP A 31 9.213 -3.394 2.399 1.00 0.00 O ATOM 397 CB TRP A 31 6.122 -3.304 0.776 1.00 0.00 C ATOM 398 CG TRP A 31 4.841 -4.035 0.508 1.00 0.00 C ATOM 399 CD1 TRP A 31 4.474 -4.642 -0.659 1.00 0.00 C ATOM 400 CD2 TRP A 31 3.759 -4.233 1.424 1.00 0.00 C ATOM 401 NE1 TRP A 31 3.228 -5.206 -0.523 1.00 0.00 N ATOM 402 CE2 TRP A 31 2.769 -4.970 0.746 1.00 0.00 C ATOM 403 CE3 TRP A 31 3.532 -3.862 2.752 1.00 0.00 C ATOM 404 CZ2 TRP A 31 1.571 -5.340 1.352 1.00 0.00 C ATOM 405 CZ3 TRP A 31 2.342 -4.230 3.352 1.00 0.00 C ATOM 406 CH2 TRP A 31 1.375 -4.963 2.653 1.00 0.00 C ATOM 0 H TRP A 31 7.379 -4.291 3.397 1.00 0.00 H new ATOM 0 HA TRP A 31 7.363 -5.053 0.629 1.00 0.00 H new ATOM 0 HB2 TRP A 31 5.934 -2.509 1.498 1.00 0.00 H new ATOM 0 HB3 TRP A 31 6.458 -2.826 -0.144 1.00 0.00 H new ATOM 0 HD1 TRP A 31 5.074 -4.674 -1.556 1.00 0.00 H new ATOM 0 HE1 TRP A 31 2.726 -5.717 -1.249 1.00 0.00 H new ATOM 0 HE3 TRP A 31 4.273 -3.298 3.300 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 0.823 -5.904 0.815 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 2.155 -3.947 4.377 1.00 0.00 H new ATOM 0 HH2 TRP A 31 0.456 -5.236 3.150 1.00 0.00 H new ATOM 417 N HIS A 32 8.922 -2.826 0.240 1.00 0.00 N ATOM 418 CA HIS A 32 10.157 -2.054 0.163 1.00 0.00 C ATOM 419 C HIS A 32 9.862 -0.584 -0.119 1.00 0.00 C ATOM 420 O HIS A 32 8.836 -0.249 -0.708 1.00 0.00 O ATOM 421 CB HIS A 32 11.070 -2.621 -0.924 1.00 0.00 C ATOM 422 CG HIS A 32 11.714 -3.920 -0.548 1.00 0.00 C ATOM 423 ND1 HIS A 32 11.648 -5.049 -1.337 1.00 0.00 N ATOM 424 CD2 HIS A 32 12.442 -4.265 0.540 1.00 0.00 C ATOM 425 CE1 HIS A 32 12.305 -6.033 -0.750 1.00 0.00 C ATOM 426 NE2 HIS A 32 12.797 -5.583 0.390 1.00 0.00 N ATOM 0 H HIS A 32 8.386 -2.852 -0.627 1.00 0.00 H new ATOM 0 HA HIS A 32 10.663 -2.126 1.126 1.00 0.00 H new ATOM 0 HB2 HIS A 32 10.490 -2.763 -1.836 1.00 0.00 H new ATOM 0 HB3 HIS A 32 11.848 -1.892 -1.151 1.00 0.00 H new ATOM 0 HD2 HIS A 32 12.696 -3.623 1.371 1.00 0.00 H new ATOM 0 HE1 HIS A 32 12.420 -7.035 -1.136 1.00 0.00 H new ATOM 0 HE2 HIS A 32 13.351 -6.126 1.052 1.00 0.00 H new ATOM 434 N ASN A 33 10.770 0.289 0.306 1.00 0.00 N ATOM 435 CA ASN A 33 10.607 1.723 0.100 1.00 0.00 C ATOM 436 C ASN A 33 10.174 2.021 -1.332 1.00 0.00 C ATOM 437 O ASN A 33 9.618 3.082 -1.615 1.00 0.00 O ATOM 438 CB ASN A 33 11.912 2.457 0.414 1.00 0.00 C ATOM 439 CG ASN A 33 11.995 2.895 1.864 1.00 0.00 C ATOM 440 OD1 ASN A 33 12.199 4.073 2.157 1.00 0.00 O ATOM 441 ND2 ASN A 33 11.838 1.945 2.779 1.00 0.00 N ATOM 0 H ASN A 33 11.626 0.028 0.795 1.00 0.00 H new ATOM 0 HA ASN A 33 9.829 2.076 0.777 1.00 0.00 H new ATOM 0 HB2 ASN A 33 12.756 1.806 0.185 1.00 0.00 H new ATOM 0 HB3 ASN A 33 11.999 3.331 -0.232 1.00 0.00 H new ATOM 0 HD21 ASN A 33 11.885 2.179 3.771 1.00 0.00 H new ATOM 0 HD22 ASN A 33 11.671 0.981 2.490 1.00 0.00 H new ATOM 448 N ASP A 34 10.434 1.078 -2.231 1.00 0.00 N ATOM 449 CA ASP A 34 10.070 1.238 -3.634 1.00 0.00 C ATOM 450 C ASP A 34 8.861 0.377 -3.984 1.00 0.00 C ATOM 451 O ASP A 34 7.846 0.879 -4.467 1.00 0.00 O ATOM 452 CB ASP A 34 11.251 0.871 -4.534 1.00 0.00 C ATOM 453 CG ASP A 34 10.818 0.525 -5.945 1.00 0.00 C ATOM 454 OD1 ASP A 34 10.321 1.426 -6.652 1.00 0.00 O ATOM 455 OD2 ASP A 34 10.977 -0.648 -6.342 1.00 0.00 O ATOM 0 H ASP A 34 10.895 0.195 -2.013 1.00 0.00 H new ATOM 0 HA ASP A 34 9.808 2.283 -3.799 1.00 0.00 H new ATOM 0 HB2 ASP A 34 11.952 1.705 -4.566 1.00 0.00 H new ATOM 0 HB3 ASP A 34 11.783 0.023 -4.102 1.00 0.00 H new ATOM 460 N CYS A 35 8.977 -0.924 -3.737 1.00 0.00 N ATOM 461 CA CYS A 35 7.894 -1.857 -4.027 1.00 0.00 C ATOM 462 C CYS A 35 6.580 -1.369 -3.424 1.00 0.00 C ATOM 463 O CYS A 35 5.528 -1.442 -4.059 1.00 0.00 O ATOM 464 CB CYS A 35 8.233 -3.247 -3.486 1.00 0.00 C ATOM 465 SG CYS A 35 9.666 -4.030 -4.291 1.00 0.00 S ATOM 0 H CYS A 35 9.810 -1.356 -3.337 1.00 0.00 H new ATOM 0 HA CYS A 35 7.776 -1.915 -5.109 1.00 0.00 H new ATOM 0 HB2 CYS A 35 8.428 -3.171 -2.416 1.00 0.00 H new ATOM 0 HB3 CYS A 35 7.364 -3.894 -3.607 1.00 0.00 H new ATOM 0 HG CYS A 35 10.493 -4.458 -3.384 1.00 0.00 H new ATOM 470 N PHE A 36 6.649 -0.873 -2.193 1.00 0.00 N ATOM 471 CA PHE A 36 5.465 -0.374 -1.503 1.00 0.00 C ATOM 472 C PHE A 36 4.775 0.713 -2.323 1.00 0.00 C ATOM 473 O PHE A 36 5.291 1.820 -2.463 1.00 0.00 O ATOM 474 CB PHE A 36 5.845 0.174 -0.126 1.00 0.00 C ATOM 475 CG PHE A 36 4.676 0.308 0.809 1.00 0.00 C ATOM 476 CD1 PHE A 36 3.881 -0.787 1.106 1.00 0.00 C ATOM 477 CD2 PHE A 36 4.374 1.528 1.391 1.00 0.00 C ATOM 478 CE1 PHE A 36 2.805 -0.666 1.965 1.00 0.00 C ATOM 479 CE2 PHE A 36 3.300 1.656 2.251 1.00 0.00 C ATOM 480 CZ PHE A 36 2.515 0.556 2.539 1.00 0.00 C ATOM 0 H PHE A 36 7.512 -0.806 -1.653 1.00 0.00 H new ATOM 0 HA PHE A 36 4.771 -1.205 -1.377 1.00 0.00 H new ATOM 0 HB2 PHE A 36 6.588 -0.483 0.326 1.00 0.00 H new ATOM 0 HB3 PHE A 36 6.315 1.150 -0.249 1.00 0.00 H new ATOM 0 HD1 PHE A 36 4.104 -1.746 0.661 1.00 0.00 H new ATOM 0 HD2 PHE A 36 4.986 2.390 1.170 1.00 0.00 H new ATOM 0 HE1 PHE A 36 2.191 -1.527 2.187 1.00 0.00 H new ATOM 0 HE2 PHE A 36 3.075 2.613 2.697 1.00 0.00 H new ATOM 0 HZ PHE A 36 1.676 0.652 3.212 1.00 0.00 H new ATOM 490 N ASN A 37 3.605 0.386 -2.861 1.00 0.00 N ATOM 491 CA ASN A 37 2.844 1.333 -3.668 1.00 0.00 C ATOM 492 C ASN A 37 1.410 0.850 -3.865 1.00 0.00 C ATOM 493 O ASN A 37 1.144 -0.352 -3.882 1.00 0.00 O ATOM 494 CB ASN A 37 3.517 1.534 -5.027 1.00 0.00 C ATOM 495 CG ASN A 37 4.156 0.261 -5.549 1.00 0.00 C ATOM 496 OD1 ASN A 37 5.461 0.312 -5.794 1.00 0.00 O flip ATOM 497 ND2 ASN A 37 3.485 -0.755 -5.731 1.00 0.00 N flip ATOM 0 H ASN A 37 3.163 -0.527 -2.753 1.00 0.00 H new ATOM 0 HA ASN A 37 2.819 2.285 -3.138 1.00 0.00 H new ATOM 0 HB2 ASN A 37 2.779 1.888 -5.746 1.00 0.00 H new ATOM 0 HB3 ASN A 37 4.277 2.311 -4.942 1.00 0.00 H new ATOM 0 HD21 ASN A 37 2.485 -0.749 -5.529 1.00 0.00 H new ATOM 0 HD22 ASN A 37 3.929 -1.603 -6.084 1.00 0.00 H new ATOM 504 N CYS A 38 0.488 1.796 -4.014 1.00 0.00 N ATOM 505 CA CYS A 38 -0.919 1.469 -4.211 1.00 0.00 C ATOM 506 C CYS A 38 -1.076 0.297 -5.176 1.00 0.00 C ATOM 507 O CYS A 38 -0.147 -0.050 -5.905 1.00 0.00 O ATOM 508 CB CYS A 38 -1.678 2.687 -4.742 1.00 0.00 C ATOM 509 SG CYS A 38 -3.490 2.526 -4.662 1.00 0.00 S ATOM 0 H CYS A 38 0.691 2.796 -4.002 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.337 1.181 -3.247 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -1.377 3.566 -4.173 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -1.385 2.862 -5.777 1.00 0.00 H new ATOM 0 HG CYS A 38 -4.025 3.703 -4.525 1.00 0.00 H new ATOM 514 N LYS A 39 -2.258 -0.309 -5.174 1.00 0.00 N ATOM 515 CA LYS A 39 -2.539 -1.441 -6.049 1.00 0.00 C ATOM 516 C LYS A 39 -3.458 -1.028 -7.194 1.00 0.00 C ATOM 517 O LYS A 39 -3.779 -1.833 -8.068 1.00 0.00 O ATOM 518 CB LYS A 39 -3.179 -2.581 -5.253 1.00 0.00 C ATOM 519 CG LYS A 39 -2.965 -3.951 -5.873 1.00 0.00 C ATOM 520 CD LYS A 39 -1.658 -4.573 -5.411 1.00 0.00 C ATOM 521 CE LYS A 39 -1.099 -5.532 -6.452 1.00 0.00 C ATOM 522 NZ LYS A 39 0.370 -5.724 -6.297 1.00 0.00 N ATOM 0 H LYS A 39 -3.037 -0.035 -4.576 1.00 0.00 H new ATOM 0 HA LYS A 39 -1.595 -1.786 -6.470 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -2.771 -2.581 -4.242 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -4.249 -2.395 -5.164 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -3.795 -4.606 -5.607 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -2.964 -3.864 -6.959 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -0.930 -3.787 -5.211 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -1.818 -5.105 -4.473 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -1.602 -6.495 -6.366 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -1.312 -5.149 -7.450 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 0.713 -6.384 -7.024 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 0.853 -4.809 -6.404 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 0.572 -6.113 -5.354 1.00 0.00 H new ATOM 536 N LYS A 40 -3.878 0.233 -7.184 1.00 0.00 N ATOM 537 CA LYS A 40 -4.758 0.754 -8.223 1.00 0.00 C ATOM 538 C LYS A 40 -4.039 1.798 -9.072 1.00 0.00 C ATOM 539 O LYS A 40 -4.142 1.794 -10.299 1.00 0.00 O ATOM 540 CB LYS A 40 -6.013 1.367 -7.597 1.00 0.00 C ATOM 541 CG LYS A 40 -7.210 1.389 -8.532 1.00 0.00 C ATOM 542 CD LYS A 40 -8.516 1.493 -7.762 1.00 0.00 C ATOM 543 CE LYS A 40 -9.072 0.119 -7.419 1.00 0.00 C ATOM 544 NZ LYS A 40 -8.314 -0.525 -6.311 1.00 0.00 N ATOM 0 H LYS A 40 -3.623 0.913 -6.468 1.00 0.00 H new ATOM 0 HA LYS A 40 -5.049 -0.076 -8.868 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -6.273 0.805 -6.700 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -5.791 2.386 -7.281 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -7.122 2.232 -9.217 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -7.215 0.484 -9.139 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -8.355 2.061 -6.846 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -9.246 2.045 -8.354 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -10.120 0.212 -7.136 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -9.036 -0.518 -8.302 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -8.829 -1.367 -5.982 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -7.373 -0.806 -6.652 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -8.211 0.147 -5.524 1.00 0.00 H new ATOM 558 N CYS A 41 -3.309 2.690 -8.411 1.00 0.00 N ATOM 559 CA CYS A 41 -2.571 3.739 -9.104 1.00 0.00 C ATOM 560 C CYS A 41 -1.067 3.569 -8.905 1.00 0.00 C ATOM 561 O CYS A 41 -0.270 4.349 -9.425 1.00 0.00 O ATOM 562 CB CYS A 41 -3.010 5.116 -8.604 1.00 0.00 C ATOM 563 SG CYS A 41 -2.609 5.436 -6.856 1.00 0.00 S ATOM 0 H CYS A 41 -3.213 2.707 -7.396 1.00 0.00 H new ATOM 0 HA CYS A 41 -2.790 3.660 -10.169 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -2.538 5.882 -9.220 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -4.087 5.215 -8.742 1.00 0.00 H new ATOM 0 HG CYS A 41 -3.049 4.456 -6.124 1.00 0.00 H new ATOM 568 N SER A 42 -0.688 2.544 -8.148 1.00 0.00 N ATOM 569 CA SER A 42 0.719 2.274 -7.877 1.00 0.00 C ATOM 570 C SER A 42 1.455 3.555 -7.497 1.00 0.00 C ATOM 571 O SER A 42 2.481 3.894 -8.087 1.00 0.00 O ATOM 572 CB SER A 42 1.382 1.634 -9.098 1.00 0.00 C ATOM 573 OG SER A 42 1.021 0.269 -9.218 1.00 0.00 O ATOM 0 H SER A 42 -1.335 1.887 -7.712 1.00 0.00 H new ATOM 0 HA SER A 42 0.775 1.581 -7.037 1.00 0.00 H new ATOM 0 HB2 SER A 42 1.087 2.172 -9.999 1.00 0.00 H new ATOM 0 HB3 SER A 42 2.465 1.721 -9.015 1.00 0.00 H new ATOM 0 HG SER A 42 1.456 -0.116 -10.007 1.00 0.00 H new ATOM 579 N LEU A 43 0.923 4.263 -6.506 1.00 0.00 N ATOM 580 CA LEU A 43 1.529 5.508 -6.046 1.00 0.00 C ATOM 581 C LEU A 43 2.420 5.264 -4.832 1.00 0.00 C ATOM 582 O LEU A 43 2.231 4.295 -4.096 1.00 0.00 O ATOM 583 CB LEU A 43 0.443 6.528 -5.698 1.00 0.00 C ATOM 584 CG LEU A 43 0.884 7.709 -4.833 1.00 0.00 C ATOM 585 CD1 LEU A 43 1.683 8.706 -5.657 1.00 0.00 C ATOM 586 CD2 LEU A 43 -0.323 8.384 -4.198 1.00 0.00 C ATOM 0 H LEU A 43 0.075 3.997 -6.006 1.00 0.00 H new ATOM 0 HA LEU A 43 2.146 5.903 -6.853 1.00 0.00 H new ATOM 0 HB2 LEU A 43 0.029 6.919 -6.627 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -0.364 6.008 -5.183 1.00 0.00 H new ATOM 0 HG LEU A 43 1.525 7.332 -4.036 1.00 0.00 H new ATOM 0 HD11 LEU A 43 1.988 9.539 -5.024 1.00 0.00 H new ATOM 0 HD12 LEU A 43 2.568 8.216 -6.063 1.00 0.00 H new ATOM 0 HD13 LEU A 43 1.067 9.078 -6.475 1.00 0.00 H new ATOM 0 HD21 LEU A 43 0.009 9.222 -3.586 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -0.990 8.747 -4.980 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -0.854 7.666 -3.573 1.00 0.00 H new ATOM 598 N SER A 44 3.390 6.149 -4.628 1.00 0.00 N ATOM 599 CA SER A 44 4.311 6.029 -3.505 1.00 0.00 C ATOM 600 C SER A 44 3.576 6.197 -2.178 1.00 0.00 C ATOM 601 O SER A 44 3.064 7.274 -1.871 1.00 0.00 O ATOM 602 CB SER A 44 5.426 7.071 -3.618 1.00 0.00 C ATOM 603 OG SER A 44 6.374 6.918 -2.576 1.00 0.00 O ATOM 0 H SER A 44 3.558 6.958 -5.227 1.00 0.00 H new ATOM 0 HA SER A 44 4.750 5.032 -3.534 1.00 0.00 H new ATOM 0 HB2 SER A 44 5.923 6.973 -4.583 1.00 0.00 H new ATOM 0 HB3 SER A 44 4.997 8.072 -3.580 1.00 0.00 H new ATOM 0 HG SER A 44 7.077 7.594 -2.671 1.00 0.00 H new ATOM 609 N LEU A 45 3.526 5.124 -1.397 1.00 0.00 N ATOM 610 CA LEU A 45 2.853 5.150 -0.103 1.00 0.00 C ATOM 611 C LEU A 45 3.867 5.166 1.037 1.00 0.00 C ATOM 612 O LEU A 45 3.558 5.594 2.150 1.00 0.00 O ATOM 613 CB LEU A 45 1.929 3.939 0.038 1.00 0.00 C ATOM 614 CG LEU A 45 0.944 3.709 -1.109 1.00 0.00 C ATOM 615 CD1 LEU A 45 0.136 2.443 -0.872 1.00 0.00 C ATOM 616 CD2 LEU A 45 0.024 4.910 -1.270 1.00 0.00 C ATOM 0 H LEU A 45 3.943 4.225 -1.637 1.00 0.00 H new ATOM 0 HA LEU A 45 2.258 6.061 -0.049 1.00 0.00 H new ATOM 0 HB2 LEU A 45 2.546 3.047 0.145 1.00 0.00 H new ATOM 0 HB3 LEU A 45 1.361 4.046 0.962 1.00 0.00 H new ATOM 0 HG LEU A 45 1.511 3.585 -2.031 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -0.560 2.295 -1.698 1.00 0.00 H new ATOM 0 HD12 LEU A 45 0.809 1.588 -0.807 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -0.422 2.537 0.060 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -0.670 4.729 -2.091 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -0.536 5.065 -0.348 1.00 0.00 H new ATOM 0 HD23 LEU A 45 0.619 5.797 -1.487 1.00 0.00 H new ATOM 628 N VAL A 46 5.078 4.700 0.752 1.00 0.00 N ATOM 629 CA VAL A 46 6.138 4.664 1.753 1.00 0.00 C ATOM 630 C VAL A 46 6.259 6.001 2.474 1.00 0.00 C ATOM 631 O VAL A 46 7.053 6.858 2.086 1.00 0.00 O ATOM 632 CB VAL A 46 7.497 4.310 1.118 1.00 0.00 C ATOM 633 CG1 VAL A 46 7.780 5.211 -0.074 1.00 0.00 C ATOM 634 CG2 VAL A 46 8.609 4.413 2.151 1.00 0.00 C ATOM 0 H VAL A 46 5.350 4.342 -0.164 1.00 0.00 H new ATOM 0 HA VAL A 46 5.868 3.891 2.472 1.00 0.00 H new ATOM 0 HB VAL A 46 7.456 3.280 0.763 1.00 0.00 H new ATOM 0 HG11 VAL A 46 8.744 4.946 -0.509 1.00 0.00 H new ATOM 0 HG12 VAL A 46 6.997 5.083 -0.821 1.00 0.00 H new ATOM 0 HG13 VAL A 46 7.803 6.251 0.253 1.00 0.00 H new ATOM 0 HG21 VAL A 46 9.562 4.160 1.686 1.00 0.00 H new ATOM 0 HG22 VAL A 46 8.653 5.431 2.538 1.00 0.00 H new ATOM 0 HG23 VAL A 46 8.410 3.722 2.970 1.00 0.00 H new ATOM 644 N GLY A 47 5.466 6.174 3.527 1.00 0.00 N ATOM 645 CA GLY A 47 5.499 7.410 4.286 1.00 0.00 C ATOM 646 C GLY A 47 4.172 8.142 4.262 1.00 0.00 C ATOM 647 O GLY A 47 4.119 9.352 4.481 1.00 0.00 O ATOM 0 H GLY A 47 4.801 5.480 3.868 1.00 0.00 H new ATOM 0 HA2 GLY A 47 5.771 7.191 5.319 1.00 0.00 H new ATOM 0 HA3 GLY A 47 6.276 8.060 3.883 1.00 0.00 H new ATOM 651 N ARG A 48 3.098 7.406 3.995 1.00 0.00 N ATOM 652 CA ARG A 48 1.764 7.994 3.940 1.00 0.00 C ATOM 653 C ARG A 48 0.755 7.122 4.682 1.00 0.00 C ATOM 654 O ARG A 48 1.114 6.101 5.267 1.00 0.00 O ATOM 655 CB ARG A 48 1.324 8.178 2.486 1.00 0.00 C ATOM 656 CG ARG A 48 0.566 6.986 1.924 1.00 0.00 C ATOM 657 CD ARG A 48 -0.189 7.354 0.657 1.00 0.00 C ATOM 658 NE ARG A 48 -1.073 8.499 0.859 1.00 0.00 N ATOM 659 CZ ARG A 48 -0.704 9.758 0.654 1.00 0.00 C ATOM 660 NH1 ARG A 48 0.526 10.033 0.243 1.00 0.00 N ATOM 661 NH2 ARG A 48 -1.566 10.746 0.860 1.00 0.00 N ATOM 0 H ARG A 48 3.125 6.403 3.814 1.00 0.00 H new ATOM 0 HA ARG A 48 1.803 8.969 4.426 1.00 0.00 H new ATOM 0 HB2 ARG A 48 0.694 9.065 2.415 1.00 0.00 H new ATOM 0 HB3 ARG A 48 2.204 8.362 1.869 1.00 0.00 H new ATOM 0 HG2 ARG A 48 1.264 6.177 1.711 1.00 0.00 H new ATOM 0 HG3 ARG A 48 -0.135 6.614 2.671 1.00 0.00 H new ATOM 0 HD2 ARG A 48 0.523 7.582 -0.136 1.00 0.00 H new ATOM 0 HD3 ARG A 48 -0.775 6.498 0.323 1.00 0.00 H new ATOM 0 HE ARG A 48 -2.026 8.322 1.175 1.00 0.00 H new ATOM 0 HH11 ARG A 48 1.191 9.277 0.083 1.00 0.00 H new ATOM 0 HH12 ARG A 48 0.807 11.001 0.086 1.00 0.00 H new ATOM 0 HH21 ARG A 48 -2.513 10.539 1.176 1.00 0.00 H new ATOM 0 HH22 ARG A 48 -1.281 11.713 0.702 1.00 0.00 H new ATOM 675 N GLY A 49 -0.509 7.533 4.653 1.00 0.00 N ATOM 676 CA GLY A 49 -1.550 6.779 5.326 1.00 0.00 C ATOM 677 C GLY A 49 -2.261 5.815 4.397 1.00 0.00 C ATOM 678 O GLY A 49 -3.449 5.973 4.117 1.00 0.00 O ATOM 0 H GLY A 49 -0.831 8.375 4.175 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -1.113 6.223 6.156 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -2.277 7.470 5.753 1.00 0.00 H new ATOM 682 N PHE A 50 -1.532 4.813 3.915 1.00 0.00 N ATOM 683 CA PHE A 50 -2.099 3.821 3.010 1.00 0.00 C ATOM 684 C PHE A 50 -3.142 2.966 3.724 1.00 0.00 C ATOM 685 O PHE A 50 -3.147 2.870 4.952 1.00 0.00 O ATOM 686 CB PHE A 50 -0.995 2.929 2.440 1.00 0.00 C ATOM 687 CG PHE A 50 -0.436 1.956 3.438 1.00 0.00 C ATOM 688 CD1 PHE A 50 0.490 2.368 4.383 1.00 0.00 C ATOM 689 CD2 PHE A 50 -0.835 0.629 3.431 1.00 0.00 C ATOM 690 CE1 PHE A 50 1.006 1.476 5.304 1.00 0.00 C ATOM 691 CE2 PHE A 50 -0.322 -0.268 4.349 1.00 0.00 C ATOM 692 CZ PHE A 50 0.600 0.156 5.286 1.00 0.00 C ATOM 0 H PHE A 50 -0.547 4.667 4.137 1.00 0.00 H new ATOM 0 HA PHE A 50 -2.587 4.350 2.192 1.00 0.00 H new ATOM 0 HB2 PHE A 50 -1.389 2.376 1.587 1.00 0.00 H new ATOM 0 HB3 PHE A 50 -0.187 3.558 2.066 1.00 0.00 H new ATOM 0 HD1 PHE A 50 0.812 3.399 4.400 1.00 0.00 H new ATOM 0 HD2 PHE A 50 -1.555 0.292 2.700 1.00 0.00 H new ATOM 0 HE1 PHE A 50 1.726 1.811 6.037 1.00 0.00 H new ATOM 0 HE2 PHE A 50 -0.642 -1.299 4.334 1.00 0.00 H new ATOM 0 HZ PHE A 50 1.003 -0.544 6.003 1.00 0.00 H new ATOM 702 N LEU A 51 -4.024 2.348 2.947 1.00 0.00 N ATOM 703 CA LEU A 51 -5.073 1.501 3.504 1.00 0.00 C ATOM 704 C LEU A 51 -4.725 0.025 3.341 1.00 0.00 C ATOM 705 O LEU A 51 -3.664 -0.321 2.820 1.00 0.00 O ATOM 706 CB LEU A 51 -6.411 1.798 2.824 1.00 0.00 C ATOM 707 CG LEU A 51 -6.877 3.254 2.867 1.00 0.00 C ATOM 708 CD1 LEU A 51 -6.378 4.010 1.646 1.00 0.00 C ATOM 709 CD2 LEU A 51 -8.394 3.326 2.958 1.00 0.00 C ATOM 0 H LEU A 51 -4.034 2.417 1.929 1.00 0.00 H new ATOM 0 HA LEU A 51 -5.156 1.721 4.568 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -6.342 1.490 1.781 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -7.178 1.178 3.289 1.00 0.00 H new ATOM 0 HG LEU A 51 -6.457 3.724 3.756 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -6.719 5.044 1.694 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -5.288 3.988 1.625 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -6.768 3.541 0.743 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -8.708 4.369 2.988 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -8.834 2.839 2.088 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -8.729 2.821 3.864 1.00 0.00 H new ATOM 721 N THR A 52 -5.626 -0.844 3.790 1.00 0.00 N ATOM 722 CA THR A 52 -5.414 -2.283 3.694 1.00 0.00 C ATOM 723 C THR A 52 -6.628 -2.978 3.088 1.00 0.00 C ATOM 724 O THR A 52 -7.620 -3.224 3.774 1.00 0.00 O ATOM 725 CB THR A 52 -5.119 -2.901 5.073 1.00 0.00 C ATOM 726 OG1 THR A 52 -6.096 -2.465 6.025 1.00 0.00 O ATOM 727 CG2 THR A 52 -3.728 -2.512 5.554 1.00 0.00 C ATOM 0 H THR A 52 -6.509 -0.576 4.224 1.00 0.00 H new ATOM 0 HA THR A 52 -4.551 -2.432 3.045 1.00 0.00 H new ATOM 0 HB THR A 52 -5.164 -3.986 4.977 1.00 0.00 H new ATOM 0 HG1 THR A 52 -6.989 -2.519 5.625 1.00 0.00 H new ATOM 0 HG21 THR A 52 -3.542 -2.960 6.530 1.00 0.00 H new ATOM 0 HG22 THR A 52 -2.984 -2.870 4.843 1.00 0.00 H new ATOM 0 HG23 THR A 52 -3.661 -1.427 5.634 1.00 0.00 H new ATOM 735 N GLU A 53 -6.543 -3.291 1.799 1.00 0.00 N ATOM 736 CA GLU A 53 -7.636 -3.958 1.102 1.00 0.00 C ATOM 737 C GLU A 53 -7.681 -5.443 1.453 1.00 0.00 C ATOM 738 O GLU A 53 -6.748 -5.977 2.054 1.00 0.00 O ATOM 739 CB GLU A 53 -7.487 -3.785 -0.411 1.00 0.00 C ATOM 740 CG GLU A 53 -8.812 -3.642 -1.141 1.00 0.00 C ATOM 741 CD GLU A 53 -8.755 -4.170 -2.562 1.00 0.00 C ATOM 742 OE1 GLU A 53 -7.923 -5.061 -2.832 1.00 0.00 O ATOM 743 OE2 GLU A 53 -9.543 -3.690 -3.404 1.00 0.00 O ATOM 0 H GLU A 53 -5.729 -3.094 1.217 1.00 0.00 H new ATOM 0 HA GLU A 53 -8.571 -3.498 1.423 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -6.876 -2.904 -0.609 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -6.950 -4.643 -0.815 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -9.586 -4.176 -0.590 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -9.101 -2.591 -1.159 1.00 0.00 H new ATOM 750 N ARG A 54 -8.770 -6.102 1.074 1.00 0.00 N ATOM 751 CA ARG A 54 -8.938 -7.524 1.350 1.00 0.00 C ATOM 752 C ARG A 54 -7.595 -8.248 1.307 1.00 0.00 C ATOM 753 O ARG A 54 -7.094 -8.709 2.333 1.00 0.00 O ATOM 754 CB ARG A 54 -9.900 -8.152 0.340 1.00 0.00 C ATOM 755 CG ARG A 54 -11.299 -7.560 0.383 1.00 0.00 C ATOM 756 CD ARG A 54 -11.491 -6.502 -0.692 1.00 0.00 C ATOM 757 NE ARG A 54 -12.464 -5.489 -0.296 1.00 0.00 N ATOM 758 CZ ARG A 54 -13.178 -4.777 -1.161 1.00 0.00 C ATOM 759 NH1 ARG A 54 -13.028 -4.967 -2.465 1.00 0.00 N ATOM 760 NH2 ARG A 54 -14.044 -3.872 -0.723 1.00 0.00 N ATOM 0 H ARG A 54 -9.550 -5.674 0.575 1.00 0.00 H new ATOM 0 HA ARG A 54 -9.356 -7.627 2.351 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -9.492 -8.027 -0.663 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -9.962 -9.224 0.528 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -12.035 -8.353 0.250 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -11.479 -7.120 1.364 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -10.535 -6.023 -0.904 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -11.820 -6.979 -1.615 1.00 0.00 H new ATOM 0 HE ARG A 54 -12.604 -5.318 0.700 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -12.363 -5.661 -2.806 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -13.578 -4.419 -3.127 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -14.162 -3.722 0.279 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -14.591 -3.326 -1.388 1.00 0.00 H new ATOM 774 N ASP A 55 -7.018 -8.343 0.114 1.00 0.00 N ATOM 775 CA ASP A 55 -5.734 -9.010 -0.063 1.00 0.00 C ATOM 776 C ASP A 55 -4.755 -8.114 -0.816 1.00 0.00 C ATOM 777 O ASP A 55 -3.833 -8.599 -1.472 1.00 0.00 O ATOM 778 CB ASP A 55 -5.919 -10.329 -0.815 1.00 0.00 C ATOM 779 CG ASP A 55 -7.225 -11.016 -0.466 1.00 0.00 C ATOM 780 OD1 ASP A 55 -7.413 -11.368 0.718 1.00 0.00 O ATOM 781 OD2 ASP A 55 -8.059 -11.201 -1.376 1.00 0.00 O ATOM 0 H ASP A 55 -7.419 -7.966 -0.745 1.00 0.00 H new ATOM 0 HA ASP A 55 -5.322 -9.219 0.924 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -5.887 -10.140 -1.888 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -5.088 -10.995 -0.584 1.00 0.00 H new ATOM 786 N ASP A 56 -4.963 -6.806 -0.717 1.00 0.00 N ATOM 787 CA ASP A 56 -4.100 -5.842 -1.389 1.00 0.00 C ATOM 788 C ASP A 56 -4.127 -4.496 -0.671 1.00 0.00 C ATOM 789 O ASP A 56 -5.004 -4.239 0.153 1.00 0.00 O ATOM 790 CB ASP A 56 -4.532 -5.666 -2.845 1.00 0.00 C ATOM 791 CG ASP A 56 -4.316 -6.920 -3.669 1.00 0.00 C ATOM 792 OD1 ASP A 56 -5.203 -7.799 -3.655 1.00 0.00 O ATOM 793 OD2 ASP A 56 -3.260 -7.024 -4.327 1.00 0.00 O ATOM 0 H ASP A 56 -5.722 -6.389 -0.178 1.00 0.00 H new ATOM 0 HA ASP A 56 -3.080 -6.226 -1.365 1.00 0.00 H new ATOM 0 HB2 ASP A 56 -5.586 -5.391 -2.877 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -3.974 -4.842 -3.289 1.00 0.00 H new ATOM 798 N ILE A 57 -3.160 -3.642 -0.990 1.00 0.00 N ATOM 799 CA ILE A 57 -3.073 -2.323 -0.375 1.00 0.00 C ATOM 800 C ILE A 57 -3.503 -1.233 -1.351 1.00 0.00 C ATOM 801 O ILE A 57 -3.513 -1.440 -2.565 1.00 0.00 O ATOM 802 CB ILE A 57 -1.644 -2.023 0.115 1.00 0.00 C ATOM 803 CG1 ILE A 57 -0.624 -2.388 -0.965 1.00 0.00 C ATOM 804 CG2 ILE A 57 -1.356 -2.783 1.402 1.00 0.00 C ATOM 805 CD1 ILE A 57 0.795 -2.001 -0.611 1.00 0.00 C ATOM 0 H ILE A 57 -2.426 -3.840 -1.670 1.00 0.00 H new ATOM 0 HA ILE A 57 -3.748 -2.329 0.481 1.00 0.00 H new ATOM 0 HB ILE A 57 -1.562 -0.956 0.319 1.00 0.00 H new ATOM 0 HG12 ILE A 57 -0.665 -3.462 -1.144 1.00 0.00 H new ATOM 0 HG13 ILE A 57 -0.904 -1.898 -1.898 1.00 0.00 H new ATOM 0 HG21 ILE A 57 -0.343 -2.561 1.736 1.00 0.00 H new ATOM 0 HG22 ILE A 57 -2.066 -2.479 2.171 1.00 0.00 H new ATOM 0 HG23 ILE A 57 -1.452 -3.854 1.222 1.00 0.00 H new ATOM 0 HD11 ILE A 57 1.464 -2.290 -1.422 1.00 0.00 H new ATOM 0 HD12 ILE A 57 0.851 -0.923 -0.461 1.00 0.00 H new ATOM 0 HD13 ILE A 57 1.094 -2.511 0.305 1.00 0.00 H new ATOM 817 N LEU A 58 -3.855 -0.070 -0.813 1.00 0.00 N ATOM 818 CA LEU A 58 -4.284 1.055 -1.636 1.00 0.00 C ATOM 819 C LEU A 58 -3.978 2.381 -0.947 1.00 0.00 C ATOM 820 O LEU A 58 -3.573 2.410 0.215 1.00 0.00 O ATOM 821 CB LEU A 58 -5.781 0.954 -1.932 1.00 0.00 C ATOM 822 CG LEU A 58 -6.251 -0.349 -2.579 1.00 0.00 C ATOM 823 CD1 LEU A 58 -7.740 -0.554 -2.346 1.00 0.00 C ATOM 824 CD2 LEU A 58 -5.938 -0.348 -4.068 1.00 0.00 C ATOM 0 H LEU A 58 -3.852 0.118 0.189 1.00 0.00 H new ATOM 0 HA LEU A 58 -3.731 1.019 -2.575 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -6.326 1.089 -0.998 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -6.058 1.781 -2.585 1.00 0.00 H new ATOM 0 HG LEU A 58 -5.714 -1.177 -2.115 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -8.056 -1.486 -2.814 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -7.938 -0.600 -1.275 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -8.294 0.277 -2.782 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -6.279 -1.283 -4.512 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -6.448 0.488 -4.546 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -4.862 -0.249 -4.214 1.00 0.00 H new ATOM 836 N CYS A 59 -4.177 3.478 -1.671 1.00 0.00 N ATOM 837 CA CYS A 59 -3.925 4.808 -1.130 1.00 0.00 C ATOM 838 C CYS A 59 -5.235 5.524 -0.815 1.00 0.00 C ATOM 839 O CYS A 59 -6.291 5.210 -1.365 1.00 0.00 O ATOM 840 CB CYS A 59 -3.102 5.636 -2.119 1.00 0.00 C ATOM 841 SG CYS A 59 -4.036 6.187 -3.583 1.00 0.00 S ATOM 0 H CYS A 59 -4.512 3.472 -2.634 1.00 0.00 H new ATOM 0 HA CYS A 59 -3.361 4.696 -0.204 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -2.706 6.511 -1.603 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -2.247 5.046 -2.448 1.00 0.00 H new ATOM 0 HG CYS A 59 -3.395 5.845 -4.661 1.00 0.00 H new ATOM 846 N PRO A 60 -5.166 6.512 0.090 1.00 0.00 N ATOM 847 CA PRO A 60 -6.337 7.294 0.498 1.00 0.00 C ATOM 848 C PRO A 60 -7.147 7.790 -0.695 1.00 0.00 C ATOM 849 O PRO A 60 -8.377 7.799 -0.661 1.00 0.00 O ATOM 850 CB PRO A 60 -5.727 8.474 1.258 1.00 0.00 C ATOM 851 CG PRO A 60 -4.422 7.965 1.766 1.00 0.00 C ATOM 852 CD PRO A 60 -3.941 6.940 0.785 1.00 0.00 C ATOM 0 HA PRO A 60 -7.036 6.703 1.090 1.00 0.00 H new ATOM 0 HB2 PRO A 60 -5.589 9.336 0.605 1.00 0.00 H new ATOM 0 HB3 PRO A 60 -6.372 8.794 2.076 1.00 0.00 H new ATOM 0 HG2 PRO A 60 -3.701 8.777 1.860 1.00 0.00 H new ATOM 0 HG3 PRO A 60 -4.538 7.526 2.757 1.00 0.00 H new ATOM 0 HD2 PRO A 60 -3.214 7.362 0.091 1.00 0.00 H new ATOM 0 HD3 PRO A 60 -3.454 6.104 1.287 1.00 0.00 H new ATOM 860 N ASP A 61 -6.449 8.201 -1.748 1.00 0.00 N ATOM 861 CA ASP A 61 -7.104 8.697 -2.953 1.00 0.00 C ATOM 862 C ASP A 61 -7.970 7.613 -3.586 1.00 0.00 C ATOM 863 O ASP A 61 -9.047 7.893 -4.113 1.00 0.00 O ATOM 864 CB ASP A 61 -6.063 9.189 -3.959 1.00 0.00 C ATOM 865 CG ASP A 61 -5.248 10.352 -3.428 1.00 0.00 C ATOM 866 OD1 ASP A 61 -5.846 11.403 -3.118 1.00 0.00 O ATOM 867 OD2 ASP A 61 -4.011 10.211 -3.324 1.00 0.00 O ATOM 0 H ASP A 61 -5.430 8.201 -1.792 1.00 0.00 H new ATOM 0 HA ASP A 61 -7.747 9.531 -2.671 1.00 0.00 H new ATOM 0 HB2 ASP A 61 -5.394 8.368 -4.216 1.00 0.00 H new ATOM 0 HB3 ASP A 61 -6.565 9.491 -4.878 1.00 0.00 H new ATOM 872 N CYS A 62 -7.492 6.374 -3.532 1.00 0.00 N ATOM 873 CA CYS A 62 -8.221 5.247 -4.101 1.00 0.00 C ATOM 874 C CYS A 62 -9.221 4.683 -3.096 1.00 0.00 C ATOM 875 O CYS A 62 -10.421 4.627 -3.363 1.00 0.00 O ATOM 876 CB CYS A 62 -7.247 4.152 -4.538 1.00 0.00 C ATOM 877 SG CYS A 62 -6.250 4.584 -6.001 1.00 0.00 S ATOM 0 H CYS A 62 -6.602 6.125 -3.100 1.00 0.00 H new ATOM 0 HA CYS A 62 -8.771 5.604 -4.972 1.00 0.00 H new ATOM 0 HB2 CYS A 62 -6.577 3.925 -3.709 1.00 0.00 H new ATOM 0 HB3 CYS A 62 -7.810 3.243 -4.751 1.00 0.00 H new ATOM 0 HG CYS A 62 -5.202 5.258 -5.629 1.00 0.00 H new ATOM 882 N GLY A 63 -8.717 4.265 -1.939 1.00 0.00 N ATOM 883 CA GLY A 63 -9.579 3.710 -0.912 1.00 0.00 C ATOM 884 C GLY A 63 -10.781 4.587 -0.628 1.00 0.00 C ATOM 885 O GLY A 63 -11.918 4.114 -0.621 1.00 0.00 O ATOM 0 H GLY A 63 -7.727 4.301 -1.695 1.00 0.00 H new ATOM 0 HA2 GLY A 63 -9.919 2.722 -1.222 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -9.006 3.576 0.006 1.00 0.00 H new