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= -0.462 USER MOD Set 1.2: A 41 CYS SG : rot -45:sc= 0.872 USER MOD Set 1.3: A 59 CYS SG : rot -127:sc= 0.0816 USER MOD Set 1.4: A 62 CYS SG : rot 87:sc= -2.4 USER MOD Set 2.1: A 32 HIS : no HD1:sc= -0.0608 X(o=-0.91,f=-0.92) USER MOD Set 2.2: A 35 CYS SG : rot 133:sc= -0.846 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -0.694 K(o=-0.69,f=0) USER MOD Single : A 33 ASN : amide:sc= -0.961 X(o=-0.96,f=-1.4) USER MOD Single : A 37 ASN : amide:sc= -3.69! C(o=-3.7!,f=-8.3!) 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 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= -0.133 USER MOD Single : A 52 THR OG1 : rot 41:sc= 0.687 USER MOD ----------------------------------------------------------------- ATOM 272 N ILE A 24 9.221 -1.137 4.244 1.00 0.00 N ATOM 273 CA ILE A 24 7.884 -0.962 4.799 1.00 0.00 C ATOM 274 C ILE A 24 7.419 -2.223 5.520 1.00 0.00 C ATOM 275 O ILE A 24 7.539 -3.330 4.995 1.00 0.00 O ATOM 276 CB ILE A 24 6.862 -0.604 3.704 1.00 0.00 C ATOM 277 CG1 ILE A 24 7.348 0.602 2.897 1.00 0.00 C ATOM 278 CG2 ILE A 24 5.501 -0.322 4.321 1.00 0.00 C ATOM 279 CD1 ILE A 24 7.215 1.916 3.635 1.00 0.00 C ATOM 0 HA ILE A 24 7.943 -0.139 5.512 1.00 0.00 H new ATOM 0 HB ILE A 24 6.763 -1.454 3.028 1.00 0.00 H new ATOM 0 HG12 ILE A 24 8.393 0.451 2.626 1.00 0.00 H new ATOM 0 HG13 ILE A 24 6.783 0.658 1.967 1.00 0.00 H new ATOM 0 HG21 ILE A 24 4.790 -0.071 3.534 1.00 0.00 H new ATOM 0 HG22 ILE A 24 5.153 -1.206 4.855 1.00 0.00 H new ATOM 0 HG23 ILE A 24 5.583 0.513 5.017 1.00 0.00 H new ATOM 0 HD11 ILE A 24 7.578 2.727 3.003 1.00 0.00 H new ATOM 0 HD12 ILE A 24 6.168 2.090 3.882 1.00 0.00 H new ATOM 0 HD13 ILE A 24 7.803 1.879 4.552 1.00 0.00 H new ATOM 291 N SER A 25 6.887 -2.047 6.725 1.00 0.00 N ATOM 292 CA SER A 25 6.405 -3.171 7.519 1.00 0.00 C ATOM 293 C SER A 25 4.916 -3.027 7.816 1.00 0.00 C ATOM 294 O SER A 25 4.438 -1.941 8.146 1.00 0.00 O ATOM 295 CB SER A 25 7.190 -3.271 8.829 1.00 0.00 C ATOM 296 OG SER A 25 8.533 -2.853 8.651 1.00 0.00 O ATOM 0 H SER A 25 6.779 -1.137 7.173 1.00 0.00 H new ATOM 0 HA SER A 25 6.556 -4.083 6.942 1.00 0.00 H new ATOM 0 HB2 SER A 25 6.712 -2.656 9.591 1.00 0.00 H new ATOM 0 HB3 SER A 25 7.170 -4.299 9.191 1.00 0.00 H new ATOM 0 HG SER A 25 9.013 -2.924 9.502 1.00 0.00 H new ATOM 302 N PHE A 26 4.186 -4.131 7.696 1.00 0.00 N ATOM 303 CA PHE A 26 2.750 -4.130 7.950 1.00 0.00 C ATOM 304 C PHE A 26 2.385 -5.160 9.015 1.00 0.00 C ATOM 305 O PHE A 26 3.210 -5.987 9.401 1.00 0.00 O ATOM 306 CB PHE A 26 1.982 -4.420 6.659 1.00 0.00 C ATOM 307 CG PHE A 26 0.500 -4.561 6.862 1.00 0.00 C ATOM 308 CD1 PHE A 26 -0.267 -3.473 7.245 1.00 0.00 C ATOM 309 CD2 PHE A 26 -0.125 -5.782 6.669 1.00 0.00 C ATOM 310 CE1 PHE A 26 -1.630 -3.599 7.432 1.00 0.00 C ATOM 311 CE2 PHE A 26 -1.488 -5.915 6.854 1.00 0.00 C ATOM 312 CZ PHE A 26 -2.242 -4.822 7.237 1.00 0.00 C ATOM 0 H PHE A 26 4.565 -5.038 7.424 1.00 0.00 H new ATOM 0 HA PHE A 26 2.472 -3.142 8.316 1.00 0.00 H new ATOM 0 HB2 PHE A 26 2.168 -3.616 5.947 1.00 0.00 H new ATOM 0 HB3 PHE A 26 2.369 -5.337 6.214 1.00 0.00 H new ATOM 0 HD1 PHE A 26 0.206 -2.515 7.399 1.00 0.00 H new ATOM 0 HD2 PHE A 26 0.460 -6.640 6.371 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -2.216 -2.742 7.730 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -1.964 -6.872 6.699 1.00 0.00 H new ATOM 0 HZ PHE A 26 -3.307 -4.924 7.384 1.00 0.00 H new ATOM 322 N GLU A 27 1.143 -5.102 9.485 1.00 0.00 N ATOM 323 CA GLU A 27 0.669 -6.029 10.506 1.00 0.00 C ATOM 324 C GLU A 27 1.381 -7.374 10.393 1.00 0.00 C ATOM 325 O GLU A 27 2.002 -7.840 11.347 1.00 0.00 O ATOM 326 CB GLU A 27 -0.843 -6.229 10.383 1.00 0.00 C ATOM 327 CG GLU A 27 -1.650 -4.980 10.696 1.00 0.00 C ATOM 328 CD GLU A 27 -1.975 -4.850 12.171 1.00 0.00 C ATOM 329 OE1 GLU A 27 -1.995 -5.887 12.867 1.00 0.00 O ATOM 330 OE2 GLU A 27 -2.209 -3.712 12.630 1.00 0.00 O ATOM 0 H GLU A 27 0.447 -4.423 9.175 1.00 0.00 H new ATOM 0 HA GLU A 27 0.893 -5.599 11.482 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -1.076 -6.558 9.370 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -1.151 -7.029 11.057 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -1.093 -4.101 10.372 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -2.577 -4.998 10.124 1.00 0.00 H new ATOM 337 N GLU A 28 1.286 -7.990 9.219 1.00 0.00 N ATOM 338 CA GLU A 28 1.920 -9.282 8.982 1.00 0.00 C ATOM 339 C GLU A 28 2.821 -9.228 7.751 1.00 0.00 C ATOM 340 O GLU A 28 3.944 -9.731 7.768 1.00 0.00 O ATOM 341 CB GLU A 28 0.860 -10.371 8.804 1.00 0.00 C ATOM 342 CG GLU A 28 -0.045 -10.542 10.013 1.00 0.00 C ATOM 343 CD GLU A 28 -0.751 -11.884 10.028 1.00 0.00 C ATOM 344 OE1 GLU A 28 -0.212 -12.845 9.442 1.00 0.00 O ATOM 345 OE2 GLU A 28 -1.844 -11.972 10.627 1.00 0.00 O ATOM 0 H GLU A 28 0.777 -7.616 8.418 1.00 0.00 H new ATOM 0 HA GLU A 28 2.534 -9.521 9.850 1.00 0.00 H new ATOM 0 HB2 GLU A 28 0.249 -10.133 7.934 1.00 0.00 H new ATOM 0 HB3 GLU A 28 1.356 -11.319 8.595 1.00 0.00 H new ATOM 0 HG2 GLU A 28 0.546 -10.437 10.923 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -0.788 -9.745 10.022 1.00 0.00 H new ATOM 352 N ARG A 29 2.318 -8.616 6.684 1.00 0.00 N ATOM 353 CA ARG A 29 3.075 -8.497 5.444 1.00 0.00 C ATOM 354 C ARG A 29 4.059 -7.334 5.516 1.00 0.00 C ATOM 355 O ARG A 29 4.108 -6.612 6.512 1.00 0.00 O ATOM 356 CB ARG A 29 2.127 -8.304 4.259 1.00 0.00 C ATOM 357 CG ARG A 29 1.273 -9.524 3.957 1.00 0.00 C ATOM 358 CD ARG A 29 0.016 -9.148 3.187 1.00 0.00 C ATOM 359 NE ARG A 29 -1.021 -10.169 3.300 1.00 0.00 N ATOM 360 CZ ARG A 29 -1.098 -11.230 2.504 1.00 0.00 C ATOM 361 NH1 ARG A 29 -0.203 -11.407 1.542 1.00 0.00 N ATOM 362 NH2 ARG A 29 -2.072 -12.116 2.669 1.00 0.00 N ATOM 0 H ARG A 29 1.389 -8.195 6.653 1.00 0.00 H new ATOM 0 HA ARG A 29 3.639 -9.419 5.303 1.00 0.00 H new ATOM 0 HB2 ARG A 29 1.474 -7.455 4.462 1.00 0.00 H new ATOM 0 HB3 ARG A 29 2.712 -8.052 3.374 1.00 0.00 H new ATOM 0 HG2 ARG A 29 1.854 -10.242 3.378 1.00 0.00 H new ATOM 0 HG3 ARG A 29 0.996 -10.016 4.890 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -0.368 -8.199 3.561 1.00 0.00 H new ATOM 0 HD3 ARG A 29 0.265 -8.999 2.136 1.00 0.00 H new ATOM 0 HE ARG A 29 -1.725 -10.062 4.030 1.00 0.00 H new ATOM 0 HH11 ARG A 29 0.547 -10.728 1.412 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -0.264 -12.222 0.932 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -2.763 -11.983 3.408 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -2.130 -12.930 2.057 1.00 0.00 H new ATOM 376 N GLN A 30 4.841 -7.159 4.456 1.00 0.00 N ATOM 377 CA GLN A 30 5.825 -6.084 4.401 1.00 0.00 C ATOM 378 C GLN A 30 6.201 -5.764 2.958 1.00 0.00 C ATOM 379 O GLN A 30 6.052 -6.600 2.067 1.00 0.00 O ATOM 380 CB GLN A 30 7.076 -6.469 5.193 1.00 0.00 C ATOM 381 CG GLN A 30 6.773 -7.084 6.549 1.00 0.00 C ATOM 382 CD GLN A 30 8.027 -7.439 7.323 1.00 0.00 C ATOM 383 OE1 GLN A 30 8.537 -8.555 7.223 1.00 0.00 O ATOM 384 NE2 GLN A 30 8.532 -6.488 8.101 1.00 0.00 N ATOM 0 H GLN A 30 4.813 -7.748 3.623 1.00 0.00 H new ATOM 0 HA GLN A 30 5.380 -5.195 4.847 1.00 0.00 H new ATOM 0 HB2 GLN A 30 7.664 -7.175 4.607 1.00 0.00 H new ATOM 0 HB3 GLN A 30 7.693 -5.582 5.336 1.00 0.00 H new ATOM 0 HG2 GLN A 30 6.175 -6.386 7.135 1.00 0.00 H new ATOM 0 HG3 GLN A 30 6.170 -7.982 6.410 1.00 0.00 H new ATOM 0 HE21 GLN A 30 8.076 -5.577 8.154 1.00 0.00 H new ATOM 0 HE22 GLN A 30 9.375 -6.669 8.646 1.00 0.00 H new ATOM 393 N TRP A 31 6.687 -4.548 2.735 1.00 0.00 N ATOM 394 CA TRP A 31 7.083 -4.117 1.399 1.00 0.00 C ATOM 395 C TRP A 31 8.397 -3.345 1.444 1.00 0.00 C ATOM 396 O TRP A 31 9.027 -3.234 2.496 1.00 0.00 O ATOM 397 CB TRP A 31 5.989 -3.249 0.776 1.00 0.00 C ATOM 398 CG TRP A 31 4.758 -4.020 0.406 1.00 0.00 C ATOM 399 CD1 TRP A 31 4.431 -4.498 -0.831 1.00 0.00 C ATOM 400 CD2 TRP A 31 3.690 -4.400 1.280 1.00 0.00 C ATOM 401 NE1 TRP A 31 3.224 -5.152 -0.778 1.00 0.00 N ATOM 402 CE2 TRP A 31 2.749 -5.107 0.506 1.00 0.00 C ATOM 403 CE3 TRP A 31 3.438 -4.214 2.642 1.00 0.00 C ATOM 404 CZ2 TRP A 31 1.577 -5.625 1.050 1.00 0.00 C ATOM 405 CZ3 TRP A 31 2.274 -4.729 3.180 1.00 0.00 C ATOM 406 CH2 TRP A 31 1.356 -5.428 2.386 1.00 0.00 C ATOM 0 H TRP A 31 6.816 -3.844 3.461 1.00 0.00 H new ATOM 0 HA TRP A 31 7.226 -5.006 0.785 1.00 0.00 H new ATOM 0 HB2 TRP A 31 5.718 -2.460 1.477 1.00 0.00 H new ATOM 0 HB3 TRP A 31 6.385 -2.761 -0.115 1.00 0.00 H new ATOM 0 HD1 TRP A 31 5.033 -4.379 -1.720 1.00 0.00 H new ATOM 0 HE1 TRP A 31 2.757 -5.599 -1.567 1.00 0.00 H new ATOM 0 HE3 TRP A 31 4.140 -3.677 3.263 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 0.867 -6.163 0.439 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 2.069 -4.590 4.231 1.00 0.00 H new ATOM 0 HH2 TRP A 31 0.456 -5.819 2.837 1.00 0.00 H new ATOM 417 N HIS A 32 8.806 -2.813 0.296 1.00 0.00 N ATOM 418 CA HIS A 32 10.046 -2.051 0.206 1.00 0.00 C ATOM 419 C HIS A 32 9.758 -0.568 -0.007 1.00 0.00 C ATOM 420 O HIS A 32 8.653 -0.190 -0.395 1.00 0.00 O ATOM 421 CB HIS A 32 10.914 -2.582 -0.935 1.00 0.00 C ATOM 422 CG HIS A 32 11.757 -3.759 -0.548 1.00 0.00 C ATOM 423 ND1 HIS A 32 12.023 -4.807 -1.404 1.00 0.00 N ATOM 424 CD2 HIS A 32 12.395 -4.049 0.610 1.00 0.00 C ATOM 425 CE1 HIS A 32 12.788 -5.691 -0.788 1.00 0.00 C ATOM 426 NE2 HIS A 32 13.028 -5.255 0.435 1.00 0.00 N ATOM 0 H HIS A 32 8.297 -2.896 -0.584 1.00 0.00 H new ATOM 0 HA HIS A 32 10.584 -2.168 1.147 1.00 0.00 H new ATOM 0 HB2 HIS A 32 10.271 -2.864 -1.769 1.00 0.00 H new ATOM 0 HB3 HIS A 32 11.563 -1.781 -1.290 1.00 0.00 H new ATOM 0 HD2 HIS A 32 12.404 -3.444 1.505 1.00 0.00 H new ATOM 0 HE1 HIS A 32 13.155 -6.614 -1.213 1.00 0.00 H new ATOM 0 HE2 HIS A 32 13.592 -5.736 1.136 1.00 0.00 H new ATOM 434 N ASN A 33 10.759 0.268 0.251 1.00 0.00 N ATOM 435 CA ASN A 33 10.612 1.710 0.088 1.00 0.00 C ATOM 436 C ASN A 33 10.131 2.053 -1.319 1.00 0.00 C ATOM 437 O ASN A 33 9.516 3.096 -1.539 1.00 0.00 O ATOM 438 CB ASN A 33 11.940 2.414 0.372 1.00 0.00 C ATOM 439 CG ASN A 33 11.751 3.746 1.071 1.00 0.00 C ATOM 440 OD1 ASN A 33 11.606 4.784 0.424 1.00 0.00 O ATOM 441 ND2 ASN A 33 11.751 3.723 2.398 1.00 0.00 N ATOM 0 H ASN A 33 11.680 -0.028 0.574 1.00 0.00 H new ATOM 0 HA ASN A 33 9.865 2.057 0.802 1.00 0.00 H new ATOM 0 HB2 ASN A 33 12.565 1.769 0.989 1.00 0.00 H new ATOM 0 HB3 ASN A 33 12.472 2.571 -0.566 1.00 0.00 H new ATOM 0 HD21 ASN A 33 11.627 4.589 2.923 1.00 0.00 H new ATOM 0 HD22 ASN A 33 11.875 2.840 2.893 1.00 0.00 H new ATOM 448 N ASP A 34 10.417 1.168 -2.267 1.00 0.00 N ATOM 449 CA ASP A 34 10.013 1.375 -3.653 1.00 0.00 C ATOM 450 C ASP A 34 8.825 0.487 -4.012 1.00 0.00 C ATOM 451 O ASP A 34 7.816 0.963 -4.531 1.00 0.00 O ATOM 452 CB ASP A 34 11.183 1.088 -4.596 1.00 0.00 C ATOM 453 CG ASP A 34 10.993 1.717 -5.962 1.00 0.00 C ATOM 454 OD1 ASP A 34 10.979 2.963 -6.046 1.00 0.00 O ATOM 455 OD2 ASP A 34 10.858 0.962 -6.948 1.00 0.00 O ATOM 0 H ASP A 34 10.927 0.300 -2.101 1.00 0.00 H new ATOM 0 HA ASP A 34 9.712 2.417 -3.766 1.00 0.00 H new ATOM 0 HB2 ASP A 34 12.105 1.463 -4.151 1.00 0.00 H new ATOM 0 HB3 ASP A 34 11.299 0.010 -4.709 1.00 0.00 H new ATOM 460 N CYS A 35 8.954 -0.805 -3.732 1.00 0.00 N ATOM 461 CA CYS A 35 7.893 -1.761 -4.026 1.00 0.00 C ATOM 462 C CYS A 35 6.558 -1.281 -3.463 1.00 0.00 C ATOM 463 O CYS A 35 5.526 -1.359 -4.131 1.00 0.00 O ATOM 464 CB CYS A 35 8.239 -3.134 -3.446 1.00 0.00 C ATOM 465 SG CYS A 35 9.735 -3.887 -4.162 1.00 0.00 S ATOM 0 H CYS A 35 9.783 -1.215 -3.302 1.00 0.00 H new ATOM 0 HA CYS A 35 7.803 -1.844 -5.109 1.00 0.00 H new ATOM 0 HB2 CYS A 35 8.373 -3.038 -2.369 1.00 0.00 H new ATOM 0 HB3 CYS A 35 7.396 -3.806 -3.604 1.00 0.00 H new ATOM 0 HG CYS A 35 10.497 -4.331 -3.207 1.00 0.00 H new ATOM 470 N PHE A 36 6.585 -0.784 -2.231 1.00 0.00 N ATOM 471 CA PHE A 36 5.378 -0.292 -1.578 1.00 0.00 C ATOM 472 C PHE A 36 4.659 0.726 -2.458 1.00 0.00 C ATOM 473 O PHE A 36 5.053 1.889 -2.527 1.00 0.00 O ATOM 474 CB PHE A 36 5.724 0.338 -0.228 1.00 0.00 C ATOM 475 CG PHE A 36 4.575 0.354 0.739 1.00 0.00 C ATOM 476 CD1 PHE A 36 3.830 -0.792 0.969 1.00 0.00 C ATOM 477 CD2 PHE A 36 4.239 1.514 1.418 1.00 0.00 C ATOM 478 CE1 PHE A 36 2.772 -0.780 1.858 1.00 0.00 C ATOM 479 CE2 PHE A 36 3.181 1.532 2.308 1.00 0.00 C ATOM 480 CZ PHE A 36 2.448 0.383 2.529 1.00 0.00 C ATOM 0 H PHE A 36 7.430 -0.711 -1.665 1.00 0.00 H new ATOM 0 HA PHE A 36 4.712 -1.139 -1.416 1.00 0.00 H new ATOM 0 HB2 PHE A 36 6.555 -0.209 0.217 1.00 0.00 H new ATOM 0 HB3 PHE A 36 6.066 1.360 -0.390 1.00 0.00 H new ATOM 0 HD1 PHE A 36 4.079 -1.704 0.448 1.00 0.00 H new ATOM 0 HD2 PHE A 36 4.810 2.415 1.250 1.00 0.00 H new ATOM 0 HE1 PHE A 36 2.199 -1.679 2.028 1.00 0.00 H new ATOM 0 HE2 PHE A 36 2.928 2.443 2.829 1.00 0.00 H new ATOM 0 HZ PHE A 36 1.623 0.394 3.225 1.00 0.00 H new ATOM 490 N ASN A 37 3.604 0.278 -3.130 1.00 0.00 N ATOM 491 CA ASN A 37 2.831 1.149 -4.008 1.00 0.00 C ATOM 492 C ASN A 37 1.388 0.666 -4.120 1.00 0.00 C ATOM 493 O ASN A 37 1.111 -0.529 -4.012 1.00 0.00 O ATOM 494 CB ASN A 37 3.470 1.206 -5.397 1.00 0.00 C ATOM 495 CG ASN A 37 4.891 1.733 -5.358 1.00 0.00 C ATOM 496 OD1 ASN A 37 5.153 2.804 -4.810 1.00 0.00 O ATOM 497 ND2 ASN A 37 5.817 0.981 -5.941 1.00 0.00 N ATOM 0 H ASN A 37 3.265 -0.683 -3.084 1.00 0.00 H new ATOM 0 HA ASN A 37 2.829 2.149 -3.575 1.00 0.00 H new ATOM 0 HB2 ASN A 37 3.467 0.209 -5.836 1.00 0.00 H new ATOM 0 HB3 ASN A 37 2.867 1.842 -6.046 1.00 0.00 H new ATOM 0 HD21 ASN A 37 6.791 1.284 -5.947 1.00 0.00 H new ATOM 0 HD22 ASN A 37 5.554 0.100 -6.383 1.00 0.00 H new ATOM 504 N CYS A 38 0.471 1.603 -4.337 1.00 0.00 N ATOM 505 CA CYS A 38 -0.944 1.275 -4.464 1.00 0.00 C ATOM 506 C CYS A 38 -1.149 0.118 -5.437 1.00 0.00 C ATOM 507 O CYS A 38 -0.250 -0.231 -6.203 1.00 0.00 O ATOM 508 CB CYS A 38 -1.732 2.498 -4.935 1.00 0.00 C ATOM 509 SG CYS A 38 -3.539 2.326 -4.773 1.00 0.00 S ATOM 0 H CYS A 38 0.683 2.597 -4.429 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.310 0.971 -3.483 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -1.408 3.368 -4.364 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -1.489 2.694 -5.979 1.00 0.00 H new ATOM 0 HG CYS A 38 -4.072 3.497 -4.589 1.00 0.00 H new ATOM 514 N LYS A 39 -2.338 -0.474 -5.402 1.00 0.00 N ATOM 515 CA LYS A 39 -2.663 -1.591 -6.282 1.00 0.00 C ATOM 516 C LYS A 39 -3.647 -1.161 -7.365 1.00 0.00 C ATOM 517 O LYS A 39 -3.979 -1.938 -8.261 1.00 0.00 O ATOM 518 CB LYS A 39 -3.253 -2.749 -5.473 1.00 0.00 C ATOM 519 CG LYS A 39 -3.244 -4.074 -6.214 1.00 0.00 C ATOM 520 CD LYS A 39 -1.842 -4.652 -6.308 1.00 0.00 C ATOM 521 CE LYS A 39 -1.395 -5.246 -4.981 1.00 0.00 C ATOM 522 NZ LYS A 39 0.089 -5.327 -4.882 1.00 0.00 N ATOM 0 H LYS A 39 -3.093 -0.199 -4.774 1.00 0.00 H new ATOM 0 HA LYS A 39 -1.743 -1.923 -6.762 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -2.691 -2.857 -4.546 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -4.279 -2.503 -5.197 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -3.897 -4.782 -5.703 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -3.649 -3.934 -7.216 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -1.815 -5.421 -7.080 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -1.145 -3.871 -6.612 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -1.781 -4.638 -4.163 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -1.822 -6.243 -4.867 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 0.354 -5.737 -3.964 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 0.456 -5.927 -5.648 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 0.495 -4.373 -4.965 1.00 0.00 H new ATOM 536 N LYS A 40 -4.110 0.082 -7.279 1.00 0.00 N ATOM 537 CA LYS A 40 -5.054 0.617 -8.253 1.00 0.00 C ATOM 538 C LYS A 40 -4.373 1.625 -9.173 1.00 0.00 C ATOM 539 O LYS A 40 -4.448 1.513 -10.397 1.00 0.00 O ATOM 540 CB LYS A 40 -6.235 1.278 -7.539 1.00 0.00 C ATOM 541 CG LYS A 40 -7.541 1.184 -8.309 1.00 0.00 C ATOM 542 CD LYS A 40 -8.741 1.355 -7.394 1.00 0.00 C ATOM 543 CE LYS A 40 -9.158 2.814 -7.288 1.00 0.00 C ATOM 544 NZ LYS A 40 -10.626 2.959 -7.090 1.00 0.00 N ATOM 0 H LYS A 40 -3.846 0.738 -6.544 1.00 0.00 H new ATOM 0 HA LYS A 40 -5.421 -0.211 -8.859 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -6.365 0.813 -6.562 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -6.001 2.328 -7.363 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -7.562 1.949 -9.085 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -7.600 0.218 -8.811 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -9.575 0.764 -7.772 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -8.501 0.971 -6.402 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -8.632 3.282 -6.456 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -8.860 3.343 -8.193 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -10.869 3.968 -7.023 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -11.129 2.535 -7.896 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -10.907 2.476 -6.213 1.00 0.00 H new ATOM 558 N CYS A 41 -3.708 2.609 -8.577 1.00 0.00 N ATOM 559 CA CYS A 41 -3.012 3.636 -9.342 1.00 0.00 C ATOM 560 C CYS A 41 -1.504 3.405 -9.319 1.00 0.00 C ATOM 561 O CYS A 41 -0.765 3.978 -10.119 1.00 0.00 O ATOM 562 CB CYS A 41 -3.335 5.024 -8.784 1.00 0.00 C ATOM 563 SG CYS A 41 -2.819 5.268 -7.054 1.00 0.00 S ATOM 0 H CYS A 41 -3.637 2.717 -7.565 1.00 0.00 H new ATOM 0 HA CYS A 41 -3.354 3.578 -10.375 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -2.850 5.776 -9.406 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -4.409 5.193 -8.859 1.00 0.00 H new ATOM 0 HG CYS A 41 -3.168 4.234 -6.347 1.00 0.00 H new ATOM 568 N SER A 42 -1.055 2.561 -8.395 1.00 0.00 N ATOM 569 CA SER A 42 0.365 2.256 -8.265 1.00 0.00 C ATOM 570 C SER A 42 1.155 3.503 -7.879 1.00 0.00 C ATOM 571 O SER A 42 2.175 3.821 -8.493 1.00 0.00 O ATOM 572 CB SER A 42 0.907 1.679 -9.574 1.00 0.00 C ATOM 573 OG SER A 42 1.990 0.797 -9.333 1.00 0.00 O ATOM 0 H SER A 42 -1.654 2.077 -7.726 1.00 0.00 H new ATOM 0 HA SER A 42 0.481 1.514 -7.475 1.00 0.00 H new ATOM 0 HB2 SER A 42 0.112 1.149 -10.098 1.00 0.00 H new ATOM 0 HB3 SER A 42 1.232 2.490 -10.225 1.00 0.00 H new ATOM 0 HG SER A 42 2.317 0.441 -10.185 1.00 0.00 H new ATOM 579 N LEU A 43 0.677 4.206 -6.859 1.00 0.00 N ATOM 580 CA LEU A 43 1.338 5.420 -6.390 1.00 0.00 C ATOM 581 C LEU A 43 2.200 5.131 -5.166 1.00 0.00 C ATOM 582 O LEU A 43 1.908 4.224 -4.387 1.00 0.00 O ATOM 583 CB LEU A 43 0.300 6.492 -6.055 1.00 0.00 C ATOM 584 CG LEU A 43 0.832 7.751 -5.370 1.00 0.00 C ATOM 585 CD1 LEU A 43 1.450 8.694 -6.391 1.00 0.00 C ATOM 586 CD2 LEU A 43 -0.279 8.450 -4.600 1.00 0.00 C ATOM 0 H LEU A 43 -0.165 3.957 -6.340 1.00 0.00 H new ATOM 0 HA LEU A 43 1.984 5.785 -7.189 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -0.198 6.788 -6.978 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -0.459 6.046 -5.412 1.00 0.00 H new ATOM 0 HG LEU A 43 1.607 7.456 -4.663 1.00 0.00 H new ATOM 0 HD11 LEU A 43 1.823 9.584 -5.885 1.00 0.00 H new ATOM 0 HD12 LEU A 43 2.274 8.192 -6.897 1.00 0.00 H new ATOM 0 HD13 LEU A 43 0.696 8.982 -7.123 1.00 0.00 H new ATOM 0 HD21 LEU A 43 0.118 9.344 -4.119 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -1.077 8.732 -5.287 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -0.676 7.776 -3.841 1.00 0.00 H new ATOM 598 N SER A 44 3.264 5.911 -5.000 1.00 0.00 N ATOM 599 CA SER A 44 4.171 5.739 -3.871 1.00 0.00 C ATOM 600 C SER A 44 3.419 5.852 -2.549 1.00 0.00 C ATOM 601 O SER A 44 2.901 6.915 -2.204 1.00 0.00 O ATOM 602 CB SER A 44 5.290 6.781 -3.925 1.00 0.00 C ATOM 603 OG SER A 44 6.110 6.708 -2.772 1.00 0.00 O ATOM 0 H SER A 44 3.519 6.669 -5.634 1.00 0.00 H new ATOM 0 HA SER A 44 4.609 4.743 -3.936 1.00 0.00 H new ATOM 0 HB2 SER A 44 5.896 6.623 -4.817 1.00 0.00 H new ATOM 0 HB3 SER A 44 4.859 7.779 -4.006 1.00 0.00 H new ATOM 0 HG SER A 44 6.818 7.383 -2.831 1.00 0.00 H new ATOM 609 N LEU A 45 3.363 4.748 -1.811 1.00 0.00 N ATOM 610 CA LEU A 45 2.675 4.721 -0.525 1.00 0.00 C ATOM 611 C LEU A 45 3.656 4.936 0.622 1.00 0.00 C ATOM 612 O LEU A 45 3.297 5.484 1.665 1.00 0.00 O ATOM 613 CB LEU A 45 1.944 3.389 -0.344 1.00 0.00 C ATOM 614 CG LEU A 45 0.847 3.081 -1.363 1.00 0.00 C ATOM 615 CD1 LEU A 45 0.232 1.717 -1.089 1.00 0.00 C ATOM 616 CD2 LEU A 45 -0.222 4.164 -1.340 1.00 0.00 C ATOM 0 H LEU A 45 3.786 3.860 -2.081 1.00 0.00 H new ATOM 0 HA LEU A 45 1.947 5.533 -0.513 1.00 0.00 H new ATOM 0 HB2 LEU A 45 2.680 2.586 -0.379 1.00 0.00 H new ATOM 0 HB3 LEU A 45 1.502 3.373 0.652 1.00 0.00 H new ATOM 0 HG LEU A 45 1.295 3.062 -2.356 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -0.547 1.515 -1.824 1.00 0.00 H new ATOM 0 HD12 LEU A 45 1.003 0.950 -1.157 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -0.202 1.708 -0.089 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -0.995 3.928 -2.072 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -0.667 4.215 -0.346 1.00 0.00 H new ATOM 0 HD23 LEU A 45 0.229 5.126 -1.586 1.00 0.00 H new ATOM 628 N VAL A 46 4.897 4.504 0.422 1.00 0.00 N ATOM 629 CA VAL A 46 5.931 4.652 1.439 1.00 0.00 C ATOM 630 C VAL A 46 5.853 6.020 2.107 1.00 0.00 C ATOM 631 O VAL A 46 6.151 7.042 1.491 1.00 0.00 O ATOM 632 CB VAL A 46 7.338 4.466 0.839 1.00 0.00 C ATOM 633 CG1 VAL A 46 7.491 5.291 -0.430 1.00 0.00 C ATOM 634 CG2 VAL A 46 8.404 4.838 1.859 1.00 0.00 C ATOM 0 H VAL A 46 5.211 4.049 -0.435 1.00 0.00 H new ATOM 0 HA VAL A 46 5.756 3.876 2.184 1.00 0.00 H new ATOM 0 HB VAL A 46 7.468 3.416 0.578 1.00 0.00 H new ATOM 0 HG11 VAL A 46 8.491 5.147 -0.839 1.00 0.00 H new ATOM 0 HG12 VAL A 46 6.750 4.972 -1.163 1.00 0.00 H new ATOM 0 HG13 VAL A 46 7.342 6.346 -0.198 1.00 0.00 H new ATOM 0 HG21 VAL A 46 9.392 4.701 1.419 1.00 0.00 H new ATOM 0 HG22 VAL A 46 8.279 5.880 2.152 1.00 0.00 H new ATOM 0 HG23 VAL A 46 8.306 4.200 2.737 1.00 0.00 H new ATOM 644 N GLY A 47 5.449 6.032 3.374 1.00 0.00 N ATOM 645 CA GLY A 47 5.339 7.280 4.106 1.00 0.00 C ATOM 646 C GLY A 47 3.974 7.922 3.954 1.00 0.00 C ATOM 647 O GLY A 47 3.848 9.146 4.003 1.00 0.00 O ATOM 0 H GLY A 47 5.196 5.199 3.906 1.00 0.00 H new ATOM 0 HA2 GLY A 47 5.535 7.097 5.162 1.00 0.00 H new ATOM 0 HA3 GLY A 47 6.104 7.972 3.755 1.00 0.00 H new ATOM 651 N ARG A 48 2.950 7.096 3.767 1.00 0.00 N ATOM 652 CA ARG A 48 1.589 7.591 3.604 1.00 0.00 C ATOM 653 C ARG A 48 0.607 6.767 4.433 1.00 0.00 C ATOM 654 O ARG A 48 0.995 5.811 5.103 1.00 0.00 O ATOM 655 CB ARG A 48 1.183 7.556 2.130 1.00 0.00 C ATOM 656 CG ARG A 48 2.140 8.305 1.217 1.00 0.00 C ATOM 657 CD ARG A 48 1.477 8.677 -0.100 1.00 0.00 C ATOM 658 NE ARG A 48 0.803 9.970 -0.028 1.00 0.00 N ATOM 659 CZ ARG A 48 -0.199 10.322 -0.826 1.00 0.00 C ATOM 660 NH1 ARG A 48 -0.641 9.481 -1.751 1.00 0.00 N ATOM 661 NH2 ARG A 48 -0.762 11.517 -0.699 1.00 0.00 N ATOM 0 H ARG A 48 3.037 6.081 3.725 1.00 0.00 H new ATOM 0 HA ARG A 48 1.560 8.622 3.957 1.00 0.00 H new ATOM 0 HB2 ARG A 48 1.120 6.518 1.804 1.00 0.00 H new ATOM 0 HB3 ARG A 48 0.186 7.983 2.026 1.00 0.00 H new ATOM 0 HG2 ARG A 48 2.490 9.208 1.717 1.00 0.00 H new ATOM 0 HG3 ARG A 48 3.017 7.688 1.023 1.00 0.00 H new ATOM 0 HD2 ARG A 48 2.228 8.704 -0.889 1.00 0.00 H new ATOM 0 HD3 ARG A 48 0.755 7.907 -0.373 1.00 0.00 H new ATOM 0 HE ARG A 48 1.119 10.640 0.673 1.00 0.00 H new ATOM 0 HH11 ARG A 48 -0.212 8.561 -1.851 1.00 0.00 H new ATOM 0 HH12 ARG A 48 -1.411 9.754 -2.362 1.00 0.00 H new ATOM 0 HH21 ARG A 48 -0.425 12.166 0.012 1.00 0.00 H new ATOM 0 HH22 ARG A 48 -1.531 11.786 -1.312 1.00 0.00 H new ATOM 675 N GLY A 49 -0.666 7.145 4.381 1.00 0.00 N ATOM 676 CA GLY A 49 -1.683 6.430 5.131 1.00 0.00 C ATOM 677 C GLY A 49 -2.370 5.362 4.303 1.00 0.00 C ATOM 678 O GLY A 49 -3.597 5.260 4.304 1.00 0.00 O ATOM 0 H GLY A 49 -1.012 7.933 3.833 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -1.227 5.969 6.007 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -2.427 7.138 5.495 1.00 0.00 H new ATOM 682 N PHE A 50 -1.579 4.564 3.594 1.00 0.00 N ATOM 683 CA PHE A 50 -2.119 3.500 2.756 1.00 0.00 C ATOM 684 C PHE A 50 -3.164 2.688 3.515 1.00 0.00 C ATOM 685 O PHE A 50 -3.118 2.587 4.742 1.00 0.00 O ATOM 686 CB PHE A 50 -0.994 2.581 2.274 1.00 0.00 C ATOM 687 CG PHE A 50 -0.376 1.763 3.372 1.00 0.00 C ATOM 688 CD1 PHE A 50 0.585 2.312 4.206 1.00 0.00 C ATOM 689 CD2 PHE A 50 -0.755 0.445 3.569 1.00 0.00 C ATOM 690 CE1 PHE A 50 1.155 1.562 5.218 1.00 0.00 C ATOM 691 CE2 PHE A 50 -0.189 -0.309 4.579 1.00 0.00 C ATOM 692 CZ PHE A 50 0.768 0.249 5.404 1.00 0.00 C ATOM 0 H PHE A 50 -0.561 4.634 3.583 1.00 0.00 H new ATOM 0 HA PHE A 50 -2.599 3.960 1.892 1.00 0.00 H new ATOM 0 HB2 PHE A 50 -1.386 1.911 1.509 1.00 0.00 H new ATOM 0 HB3 PHE A 50 -0.219 3.185 1.802 1.00 0.00 H new ATOM 0 HD1 PHE A 50 0.892 3.338 4.064 1.00 0.00 H new ATOM 0 HD2 PHE A 50 -1.501 0.002 2.926 1.00 0.00 H new ATOM 0 HE1 PHE A 50 1.902 2.002 5.862 1.00 0.00 H new ATOM 0 HE2 PHE A 50 -0.495 -1.335 4.723 1.00 0.00 H new ATOM 0 HZ PHE A 50 1.213 -0.340 6.193 1.00 0.00 H new ATOM 702 N LEU A 51 -4.106 2.110 2.777 1.00 0.00 N ATOM 703 CA LEU A 51 -5.164 1.307 3.379 1.00 0.00 C ATOM 704 C LEU A 51 -4.896 -0.182 3.183 1.00 0.00 C ATOM 705 O LEU A 51 -3.858 -0.572 2.647 1.00 0.00 O ATOM 706 CB LEU A 51 -6.519 1.677 2.775 1.00 0.00 C ATOM 707 CG LEU A 51 -6.872 3.164 2.780 1.00 0.00 C ATOM 708 CD1 LEU A 51 -6.412 3.827 1.491 1.00 0.00 C ATOM 709 CD2 LEU A 51 -8.369 3.356 2.975 1.00 0.00 C ATOM 0 H LEU A 51 -4.158 2.183 1.761 1.00 0.00 H new ATOM 0 HA LEU A 51 -5.181 1.516 4.449 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -6.544 1.321 1.745 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -7.296 1.138 3.318 1.00 0.00 H new ATOM 0 HG LEU A 51 -6.353 3.638 3.613 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -6.672 4.885 1.513 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -5.332 3.721 1.393 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -6.902 3.351 0.642 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -8.602 4.421 2.976 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -8.907 2.867 2.163 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -8.671 2.918 3.926 1.00 0.00 H new ATOM 721 N THR A 52 -5.840 -1.011 3.618 1.00 0.00 N ATOM 722 CA THR A 52 -5.707 -2.456 3.489 1.00 0.00 C ATOM 723 C THR A 52 -6.944 -3.067 2.839 1.00 0.00 C ATOM 724 O THR A 52 -7.992 -3.186 3.472 1.00 0.00 O ATOM 725 CB THR A 52 -5.477 -3.124 4.858 1.00 0.00 C ATOM 726 OG1 THR A 52 -6.539 -2.779 5.755 1.00 0.00 O ATOM 727 CG2 THR A 52 -4.144 -2.695 5.452 1.00 0.00 C ATOM 0 H THR A 52 -6.705 -0.705 4.063 1.00 0.00 H new ATOM 0 HA THR A 52 -4.840 -2.638 2.854 1.00 0.00 H new ATOM 0 HB THR A 52 -5.461 -4.204 4.713 1.00 0.00 H new ATOM 0 HG1 THR A 52 -7.393 -2.801 5.275 1.00 0.00 H new ATOM 0 HG21 THR A 52 -4.004 -3.179 6.418 1.00 0.00 H new ATOM 0 HG22 THR A 52 -3.336 -2.985 4.780 1.00 0.00 H new ATOM 0 HG23 THR A 52 -4.136 -1.613 5.584 1.00 0.00 H new ATOM 735 N GLU A 53 -6.813 -3.452 1.574 1.00 0.00 N ATOM 736 CA GLU A 53 -7.922 -4.050 0.840 1.00 0.00 C ATOM 737 C GLU A 53 -8.045 -5.538 1.157 1.00 0.00 C ATOM 738 O GLU A 53 -7.135 -6.139 1.727 1.00 0.00 O ATOM 739 CB GLU A 53 -7.732 -3.853 -0.666 1.00 0.00 C ATOM 740 CG GLU A 53 -9.034 -3.662 -1.424 1.00 0.00 C ATOM 741 CD GLU A 53 -8.972 -4.208 -2.837 1.00 0.00 C ATOM 742 OE1 GLU A 53 -9.274 -5.405 -3.026 1.00 0.00 O ATOM 743 OE2 GLU A 53 -8.621 -3.437 -3.755 1.00 0.00 O ATOM 0 H GLU A 53 -5.951 -3.361 1.036 1.00 0.00 H new ATOM 0 HA GLU A 53 -8.840 -3.552 1.152 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -7.094 -2.985 -0.833 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -7.208 -4.717 -1.074 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -9.841 -4.156 -0.883 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -9.277 -2.600 -1.459 1.00 0.00 H new ATOM 750 N ARG A 54 -9.178 -6.124 0.785 1.00 0.00 N ATOM 751 CA ARG A 54 -9.422 -7.540 1.031 1.00 0.00 C ATOM 752 C ARG A 54 -8.124 -8.338 0.949 1.00 0.00 C ATOM 753 O ARG A 54 -7.615 -8.820 1.960 1.00 0.00 O ATOM 754 CB ARG A 54 -10.435 -8.088 0.024 1.00 0.00 C ATOM 755 CG ARG A 54 -11.859 -7.618 0.275 1.00 0.00 C ATOM 756 CD ARG A 54 -12.632 -8.614 1.126 1.00 0.00 C ATOM 757 NE ARG A 54 -12.570 -8.283 2.547 1.00 0.00 N ATOM 758 CZ ARG A 54 -12.746 -9.174 3.517 1.00 0.00 C ATOM 759 NH1 ARG A 54 -12.992 -10.442 3.220 1.00 0.00 N ATOM 760 NH2 ARG A 54 -12.675 -8.796 4.787 1.00 0.00 N ATOM 0 H ARG A 54 -9.941 -5.640 0.312 1.00 0.00 H new ATOM 0 HA ARG A 54 -9.829 -7.643 2.037 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -10.134 -7.789 -0.980 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -10.411 -9.177 0.053 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -11.841 -6.649 0.773 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -12.370 -7.477 -0.677 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -13.673 -8.635 0.804 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -12.229 -9.615 0.969 1.00 0.00 H new ATOM 0 HE ARG A 54 -12.381 -7.315 2.809 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -13.047 -10.736 2.245 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -13.127 -11.124 3.967 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -12.485 -7.821 5.019 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -12.810 -9.480 5.531 1.00 0.00 H new ATOM 774 N ASP A 55 -7.595 -8.473 -0.263 1.00 0.00 N ATOM 775 CA ASP A 55 -6.357 -9.212 -0.478 1.00 0.00 C ATOM 776 C ASP A 55 -5.326 -8.347 -1.196 1.00 0.00 C ATOM 777 O ASP A 55 -4.439 -8.859 -1.879 1.00 0.00 O ATOM 778 CB ASP A 55 -6.629 -10.481 -1.287 1.00 0.00 C ATOM 779 CG ASP A 55 -5.391 -11.343 -1.446 1.00 0.00 C ATOM 780 OD1 ASP A 55 -4.665 -11.527 -0.448 1.00 0.00 O ATOM 781 OD2 ASP A 55 -5.149 -11.832 -2.570 1.00 0.00 O ATOM 0 H ASP A 55 -8.005 -8.080 -1.111 1.00 0.00 H new ATOM 0 HA ASP A 55 -5.956 -9.491 0.496 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -7.411 -11.060 -0.796 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -7.006 -10.207 -2.272 1.00 0.00 H new ATOM 786 N ASP A 56 -5.450 -7.034 -1.038 1.00 0.00 N ATOM 787 CA ASP A 56 -4.529 -6.097 -1.671 1.00 0.00 C ATOM 788 C ASP A 56 -4.489 -4.776 -0.909 1.00 0.00 C ATOM 789 O ASP A 56 -5.308 -4.534 -0.023 1.00 0.00 O ATOM 790 CB ASP A 56 -4.938 -5.850 -3.124 1.00 0.00 C ATOM 791 CG ASP A 56 -4.719 -7.067 -4.002 1.00 0.00 C ATOM 792 OD1 ASP A 56 -3.565 -7.537 -4.087 1.00 0.00 O ATOM 793 OD2 ASP A 56 -5.701 -7.549 -4.603 1.00 0.00 O ATOM 0 H ASP A 56 -6.179 -6.594 -0.477 1.00 0.00 H new ATOM 0 HA ASP A 56 -3.532 -6.537 -1.652 1.00 0.00 H new ATOM 0 HB2 ASP A 56 -5.989 -5.565 -3.159 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -4.367 -5.011 -3.522 1.00 0.00 H new ATOM 798 N ILE A 57 -3.530 -3.925 -1.260 1.00 0.00 N ATOM 799 CA ILE A 57 -3.383 -2.629 -0.610 1.00 0.00 C ATOM 800 C ILE A 57 -3.779 -1.495 -1.549 1.00 0.00 C ATOM 801 O ILE A 57 -3.860 -1.680 -2.764 1.00 0.00 O ATOM 802 CB ILE A 57 -1.939 -2.402 -0.128 1.00 0.00 C ATOM 803 CG1 ILE A 57 -0.944 -2.835 -1.206 1.00 0.00 C ATOM 804 CG2 ILE A 57 -1.687 -3.159 1.167 1.00 0.00 C ATOM 805 CD1 ILE A 57 0.500 -2.583 -0.833 1.00 0.00 C ATOM 0 H ILE A 57 -2.843 -4.110 -1.991 1.00 0.00 H new ATOM 0 HA ILE A 57 -4.049 -2.631 0.253 1.00 0.00 H new ATOM 0 HB ILE A 57 -1.799 -1.338 0.063 1.00 0.00 H new ATOM 0 HG12 ILE A 57 -1.079 -3.898 -1.407 1.00 0.00 H new ATOM 0 HG13 ILE A 57 -1.170 -2.305 -2.131 1.00 0.00 H new ATOM 0 HG21 ILE A 57 -0.662 -2.988 1.495 1.00 0.00 H new ATOM 0 HG22 ILE A 57 -2.377 -2.807 1.934 1.00 0.00 H new ATOM 0 HG23 ILE A 57 -1.842 -4.225 1.001 1.00 0.00 H new ATOM 0 HD11 ILE A 57 1.148 -2.915 -1.644 1.00 0.00 H new ATOM 0 HD12 ILE A 57 0.651 -1.517 -0.660 1.00 0.00 H new ATOM 0 HD13 ILE A 57 0.743 -3.135 0.075 1.00 0.00 H new ATOM 817 N LEU A 58 -4.022 -0.320 -0.979 1.00 0.00 N ATOM 818 CA LEU A 58 -4.407 0.847 -1.765 1.00 0.00 C ATOM 819 C LEU A 58 -3.995 2.137 -1.063 1.00 0.00 C ATOM 820 O LEU A 58 -3.574 2.119 0.094 1.00 0.00 O ATOM 821 CB LEU A 58 -5.917 0.846 -2.010 1.00 0.00 C ATOM 822 CG LEU A 58 -6.473 -0.360 -2.768 1.00 0.00 C ATOM 823 CD1 LEU A 58 -7.979 -0.463 -2.577 1.00 0.00 C ATOM 824 CD2 LEU A 58 -6.127 -0.266 -4.247 1.00 0.00 C ATOM 0 H LEU A 58 -3.959 -0.150 0.025 1.00 0.00 H new ATOM 0 HA LEU A 58 -3.890 0.796 -2.723 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -6.421 0.908 -1.046 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -6.176 1.749 -2.564 1.00 0.00 H new ATOM 0 HG LEU A 58 -6.013 -1.262 -2.364 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -8.357 -1.327 -3.124 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -8.204 -0.578 -1.517 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -8.456 0.442 -2.954 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -6.531 -1.133 -4.771 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -6.558 0.644 -4.664 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -5.044 -0.242 -4.366 1.00 0.00 H new ATOM 836 N CYS A 59 -4.122 3.255 -1.770 1.00 0.00 N ATOM 837 CA CYS A 59 -3.765 4.555 -1.215 1.00 0.00 C ATOM 838 C CYS A 59 -5.013 5.333 -0.806 1.00 0.00 C ATOM 839 O CYS A 59 -6.115 5.092 -1.299 1.00 0.00 O ATOM 840 CB CYS A 59 -2.958 5.363 -2.232 1.00 0.00 C ATOM 841 SG CYS A 59 -3.939 5.981 -3.637 1.00 0.00 S ATOM 0 H CYS A 59 -4.470 3.287 -2.728 1.00 0.00 H new ATOM 0 HA CYS A 59 -3.155 4.388 -0.327 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -2.497 6.210 -1.724 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -2.148 4.741 -2.614 1.00 0.00 H new ATOM 0 HG CYS A 59 -3.374 5.624 -4.752 1.00 0.00 H new ATOM 846 N PRO A 60 -4.837 6.289 0.118 1.00 0.00 N ATOM 847 CA PRO A 60 -5.937 7.123 0.614 1.00 0.00 C ATOM 848 C PRO A 60 -6.785 7.695 -0.516 1.00 0.00 C ATOM 849 O PRO A 60 -8.006 7.803 -0.396 1.00 0.00 O ATOM 850 CB PRO A 60 -5.219 8.246 1.366 1.00 0.00 C ATOM 851 CG PRO A 60 -3.918 7.652 1.783 1.00 0.00 C ATOM 852 CD PRO A 60 -3.552 6.631 0.750 1.00 0.00 C ATOM 0 HA PRO A 60 -6.633 6.555 1.232 1.00 0.00 H new ATOM 0 HB2 PRO A 60 -5.070 9.117 0.728 1.00 0.00 H new ATOM 0 HB3 PRO A 60 -5.797 8.578 2.228 1.00 0.00 H new ATOM 0 HG2 PRO A 60 -3.149 8.421 1.855 1.00 0.00 H new ATOM 0 HG3 PRO A 60 -4.002 7.192 2.767 1.00 0.00 H new ATOM 0 HD2 PRO A 60 -2.845 7.033 0.025 1.00 0.00 H new ATOM 0 HD3 PRO A 60 -3.084 5.756 1.201 1.00 0.00 H new ATOM 860 N ASP A 61 -6.131 8.060 -1.614 1.00 0.00 N ATOM 861 CA ASP A 61 -6.827 8.621 -2.767 1.00 0.00 C ATOM 862 C ASP A 61 -7.771 7.594 -3.384 1.00 0.00 C ATOM 863 O ASP A 61 -8.864 7.934 -3.838 1.00 0.00 O ATOM 864 CB ASP A 61 -5.819 9.099 -3.813 1.00 0.00 C ATOM 865 CG ASP A 61 -6.400 9.111 -5.214 1.00 0.00 C ATOM 866 OD1 ASP A 61 -7.573 9.514 -5.366 1.00 0.00 O ATOM 867 OD2 ASP A 61 -5.682 8.718 -6.157 1.00 0.00 O ATOM 0 H ASP A 61 -5.121 7.978 -1.730 1.00 0.00 H new ATOM 0 HA ASP A 61 -7.417 9.472 -2.427 1.00 0.00 H new ATOM 0 HB2 ASP A 61 -5.480 10.102 -3.555 1.00 0.00 H new ATOM 0 HB3 ASP A 61 -4.943 8.451 -3.792 1.00 0.00 H new ATOM 872 N CYS A 62 -7.342 6.336 -3.398 1.00 0.00 N ATOM 873 CA CYS A 62 -8.147 5.259 -3.961 1.00 0.00 C ATOM 874 C CYS A 62 -9.135 4.723 -2.929 1.00 0.00 C ATOM 875 O CYS A 62 -10.342 4.701 -3.162 1.00 0.00 O ATOM 876 CB CYS A 62 -7.246 4.127 -4.458 1.00 0.00 C ATOM 877 SG CYS A 62 -6.365 4.503 -6.007 1.00 0.00 S ATOM 0 H CYS A 62 -6.441 6.038 -3.025 1.00 0.00 H new ATOM 0 HA CYS A 62 -8.711 5.661 -4.803 1.00 0.00 H new ATOM 0 HB2 CYS A 62 -6.515 3.893 -3.684 1.00 0.00 H new ATOM 0 HB3 CYS A 62 -7.852 3.233 -4.605 1.00 0.00 H new ATOM 0 HG CYS A 62 -5.247 5.108 -5.735 1.00 0.00 H new ATOM 882 N GLY A 63 -8.611 4.290 -1.786 1.00 0.00 N ATOM 883 CA GLY A 63 -9.460 3.760 -0.735 1.00 0.00 C ATOM 884 C GLY A 63 -10.620 4.679 -0.407 1.00 0.00 C ATOM 885 O GLY A 63 -11.754 4.227 -0.246 1.00 0.00 O ATOM 0 H GLY A 63 -7.614 4.297 -1.569 1.00 0.00 H new ATOM 0 HA2 GLY A 63 -9.846 2.787 -1.040 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -8.863 3.599 0.163 1.00 0.00 H new