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= -0.678 USER MOD Set 1.2: A 41 CYS SG : rot -50:sc= 0.82 USER MOD Set 1.3: A 59 CYS SG : rot -128:sc= 0.00288 USER MOD Set 1.4: A 62 CYS SG : rot 83:sc= -1.31 USER MOD Set 2.1: A 32 HIS : no HD1:sc= -0.0216 X(o=-0.76,f=-0.79) USER MOD Set 2.2: A 35 CYS SG : rot 128:sc= -0.734 USER MOD Single : A 25 SER OG : rot 35:sc= 0.0559 USER MOD Single : A 30 GLN : amide:sc= 0 K(o=0,f=-1) USER MOD Single : A 33 ASN : amide:sc= -0.793 K(o=-0.79,f=0) USER MOD Single : A 37 ASN : amide:sc= -3.53! C(o=-3.5!,f=-7.3!) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 LYS NZ :NH3+ -167:sc=-0.000605 (180deg=-0.0922) USER MOD Single : A 42 SER OG : rot -61:sc= 0.119 USER MOD Single : A 44 SER OG : rot 180:sc= -0.132 USER MOD Single : A 52 THR OG1 : rot 46:sc= 0.273 USER MOD ----------------------------------------------------------------- ATOM 272 N ILE A 24 9.239 -1.280 4.370 1.00 0.00 N ATOM 273 CA ILE A 24 7.914 -1.132 4.958 1.00 0.00 C ATOM 274 C ILE A 24 7.467 -2.421 5.638 1.00 0.00 C ATOM 275 O ILE A 24 7.412 -3.479 5.010 1.00 0.00 O ATOM 276 CB ILE A 24 6.869 -0.733 3.899 1.00 0.00 C ATOM 277 CG1 ILE A 24 7.348 0.488 3.113 1.00 0.00 C ATOM 278 CG2 ILE A 24 5.527 -0.452 4.559 1.00 0.00 C ATOM 279 CD1 ILE A 24 7.430 1.749 3.945 1.00 0.00 C ATOM 0 HA ILE A 24 7.986 -0.338 5.702 1.00 0.00 H new ATOM 0 HB ILE A 24 6.743 -1.563 3.203 1.00 0.00 H new ATOM 0 HG12 ILE A 24 8.331 0.276 2.692 1.00 0.00 H new ATOM 0 HG13 ILE A 24 6.672 0.659 2.275 1.00 0.00 H new ATOM 0 HG21 ILE A 24 4.799 -0.171 3.798 1.00 0.00 H new ATOM 0 HG22 ILE A 24 5.183 -1.346 5.078 1.00 0.00 H new ATOM 0 HG23 ILE A 24 5.637 0.363 5.274 1.00 0.00 H new ATOM 0 HD11 ILE A 24 7.777 2.574 3.322 1.00 0.00 H new ATOM 0 HD12 ILE A 24 6.444 1.986 4.345 1.00 0.00 H new ATOM 0 HD13 ILE A 24 8.129 1.597 4.768 1.00 0.00 H new ATOM 291 N SER A 25 7.146 -2.326 6.924 1.00 0.00 N ATOM 292 CA SER A 25 6.705 -3.486 7.690 1.00 0.00 C ATOM 293 C SER A 25 5.283 -3.287 8.207 1.00 0.00 C ATOM 294 O SER A 25 4.974 -2.272 8.831 1.00 0.00 O ATOM 295 CB SER A 25 7.655 -3.740 8.862 1.00 0.00 C ATOM 296 OG SER A 25 7.861 -2.559 9.618 1.00 0.00 O ATOM 0 H SER A 25 7.183 -1.458 7.458 1.00 0.00 H new ATOM 0 HA SER A 25 6.715 -4.353 7.029 1.00 0.00 H new ATOM 0 HB2 SER A 25 7.245 -4.519 9.504 1.00 0.00 H new ATOM 0 HB3 SER A 25 8.611 -4.106 8.487 1.00 0.00 H new ATOM 0 HG SER A 25 7.036 -2.031 9.631 1.00 0.00 H new ATOM 302 N PHE A 26 4.422 -4.263 7.942 1.00 0.00 N ATOM 303 CA PHE A 26 3.032 -4.197 8.378 1.00 0.00 C ATOM 304 C PHE A 26 2.702 -5.352 9.319 1.00 0.00 C ATOM 305 O PHE A 26 3.532 -6.229 9.557 1.00 0.00 O ATOM 306 CB PHE A 26 2.094 -4.224 7.170 1.00 0.00 C ATOM 307 CG PHE A 26 0.692 -3.793 7.490 1.00 0.00 C ATOM 308 CD1 PHE A 26 0.447 -2.555 8.062 1.00 0.00 C ATOM 309 CD2 PHE A 26 -0.382 -4.625 7.219 1.00 0.00 C ATOM 310 CE1 PHE A 26 -0.843 -2.154 8.357 1.00 0.00 C ATOM 311 CE2 PHE A 26 -1.674 -4.231 7.512 1.00 0.00 C ATOM 312 CZ PHE A 26 -1.904 -2.994 8.083 1.00 0.00 C ATOM 0 H PHE A 26 4.662 -5.110 7.427 1.00 0.00 H new ATOM 0 HA PHE A 26 2.891 -3.260 8.917 1.00 0.00 H new ATOM 0 HB2 PHE A 26 2.497 -3.574 6.393 1.00 0.00 H new ATOM 0 HB3 PHE A 26 2.071 -5.234 6.761 1.00 0.00 H new ATOM 0 HD1 PHE A 26 1.274 -1.895 8.280 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -0.208 -5.593 6.773 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -1.020 -1.186 8.801 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -2.502 -4.889 7.295 1.00 0.00 H new ATOM 0 HZ PHE A 26 -2.912 -2.685 8.315 1.00 0.00 H new ATOM 322 N GLU A 27 1.484 -5.343 9.851 1.00 0.00 N ATOM 323 CA GLU A 27 1.044 -6.389 10.767 1.00 0.00 C ATOM 324 C GLU A 27 1.688 -7.727 10.415 1.00 0.00 C ATOM 325 O GLU A 27 2.315 -8.366 11.259 1.00 0.00 O ATOM 326 CB GLU A 27 -0.480 -6.521 10.733 1.00 0.00 C ATOM 327 CG GLU A 27 -1.208 -5.308 11.289 1.00 0.00 C ATOM 328 CD GLU A 27 -2.690 -5.560 11.492 1.00 0.00 C ATOM 329 OE1 GLU A 27 -3.313 -6.178 10.604 1.00 0.00 O ATOM 330 OE2 GLU A 27 -3.225 -5.139 12.539 1.00 0.00 O ATOM 0 H GLU A 27 0.785 -4.624 9.664 1.00 0.00 H new ATOM 0 HA GLU A 27 1.355 -6.108 11.773 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -0.799 -6.686 9.704 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -0.773 -7.403 11.303 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -0.758 -5.023 12.240 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -1.076 -4.466 10.609 1.00 0.00 H new ATOM 337 N GLU A 28 1.528 -8.143 9.163 1.00 0.00 N ATOM 338 CA GLU A 28 2.093 -9.405 8.700 1.00 0.00 C ATOM 339 C GLU A 28 2.814 -9.223 7.367 1.00 0.00 C ATOM 340 O GLU A 28 3.911 -9.744 7.166 1.00 0.00 O ATOM 341 CB GLU A 28 0.994 -10.460 8.557 1.00 0.00 C ATOM 342 CG GLU A 28 0.364 -10.865 9.879 1.00 0.00 C ATOM 343 CD GLU A 28 -0.293 -12.231 9.819 1.00 0.00 C ATOM 344 OE1 GLU A 28 -0.846 -12.575 8.753 1.00 0.00 O ATOM 345 OE2 GLU A 28 -0.253 -12.954 10.835 1.00 0.00 O ATOM 0 H GLU A 28 1.012 -7.625 8.452 1.00 0.00 H new ATOM 0 HA GLU A 28 2.817 -9.742 9.442 1.00 0.00 H new ATOM 0 HB2 GLU A 28 0.217 -10.076 7.896 1.00 0.00 H new ATOM 0 HB3 GLU A 28 1.412 -11.345 8.077 1.00 0.00 H new ATOM 0 HG2 GLU A 28 1.129 -10.868 10.656 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -0.379 -10.121 10.166 1.00 0.00 H new ATOM 352 N ARG A 29 2.189 -8.479 6.460 1.00 0.00 N ATOM 353 CA ARG A 29 2.769 -8.228 5.147 1.00 0.00 C ATOM 354 C ARG A 29 3.909 -7.218 5.239 1.00 0.00 C ATOM 355 O ARG A 29 4.030 -6.494 6.227 1.00 0.00 O ATOM 356 CB ARG A 29 1.697 -7.717 4.182 1.00 0.00 C ATOM 357 CG ARG A 29 0.710 -8.787 3.746 1.00 0.00 C ATOM 358 CD ARG A 29 0.162 -8.507 2.355 1.00 0.00 C ATOM 359 NE ARG A 29 -1.137 -9.137 2.141 1.00 0.00 N ATOM 360 CZ ARG A 29 -1.819 -9.048 1.004 1.00 0.00 C ATOM 361 NH1 ARG A 29 -1.326 -8.360 -0.016 1.00 0.00 N ATOM 362 NH2 ARG A 29 -2.996 -9.650 0.886 1.00 0.00 N ATOM 0 H ARG A 29 1.281 -8.040 6.611 1.00 0.00 H new ATOM 0 HA ARG A 29 3.170 -9.168 4.769 1.00 0.00 H new ATOM 0 HB2 ARG A 29 1.150 -6.903 4.658 1.00 0.00 H new ATOM 0 HB3 ARG A 29 2.183 -7.302 3.299 1.00 0.00 H new ATOM 0 HG2 ARG A 29 1.200 -9.761 3.756 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -0.113 -8.837 4.459 1.00 0.00 H new ATOM 0 HD2 ARG A 29 0.071 -7.430 2.212 1.00 0.00 H new ATOM 0 HD3 ARG A 29 0.868 -8.869 1.608 1.00 0.00 H new ATOM 0 HE ARG A 29 -1.544 -9.675 2.906 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -0.421 -7.897 0.071 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -1.851 -8.293 -0.888 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -3.378 -10.181 1.668 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -3.519 -9.581 0.013 1.00 0.00 H new ATOM 376 N GLN A 30 4.741 -7.177 4.204 1.00 0.00 N ATOM 377 CA GLN A 30 5.872 -6.257 4.170 1.00 0.00 C ATOM 378 C GLN A 30 6.123 -5.756 2.751 1.00 0.00 C ATOM 379 O GLN A 30 5.562 -6.280 1.789 1.00 0.00 O ATOM 380 CB GLN A 30 7.129 -6.940 4.712 1.00 0.00 C ATOM 381 CG GLN A 30 6.948 -7.533 6.100 1.00 0.00 C ATOM 382 CD GLN A 30 8.231 -8.120 6.655 1.00 0.00 C ATOM 383 OE1 GLN A 30 9.327 -7.775 6.213 1.00 0.00 O ATOM 384 NE2 GLN A 30 8.101 -9.013 7.629 1.00 0.00 N ATOM 0 H GLN A 30 4.654 -7.769 3.378 1.00 0.00 H new ATOM 0 HA GLN A 30 5.631 -5.401 4.801 1.00 0.00 H new ATOM 0 HB2 GLN A 30 7.428 -7.731 4.024 1.00 0.00 H new ATOM 0 HB3 GLN A 30 7.943 -6.216 4.739 1.00 0.00 H new ATOM 0 HG2 GLN A 30 6.584 -6.760 6.777 1.00 0.00 H new ATOM 0 HG3 GLN A 30 6.184 -8.309 6.063 1.00 0.00 H new ATOM 0 HE21 GLN A 30 7.173 -9.270 7.965 1.00 0.00 H new ATOM 0 HE22 GLN A 30 8.929 -9.442 8.041 1.00 0.00 H new ATOM 393 N TRP A 31 6.968 -4.738 2.630 1.00 0.00 N ATOM 394 CA TRP A 31 7.292 -4.165 1.329 1.00 0.00 C ATOM 395 C TRP A 31 8.580 -3.352 1.398 1.00 0.00 C ATOM 396 O TRP A 31 9.200 -3.241 2.456 1.00 0.00 O ATOM 397 CB TRP A 31 6.144 -3.284 0.836 1.00 0.00 C ATOM 398 CG TRP A 31 4.873 -4.042 0.597 1.00 0.00 C ATOM 399 CD1 TRP A 31 4.518 -4.709 -0.541 1.00 0.00 C ATOM 400 CD2 TRP A 31 3.789 -4.210 1.517 1.00 0.00 C ATOM 401 NE1 TRP A 31 3.279 -5.281 -0.384 1.00 0.00 N ATOM 402 CE2 TRP A 31 2.811 -4.991 0.870 1.00 0.00 C ATOM 403 CE3 TRP A 31 3.551 -3.779 2.825 1.00 0.00 C ATOM 404 CZ2 TRP A 31 1.615 -5.346 1.488 1.00 0.00 C ATOM 405 CZ3 TRP A 31 2.363 -4.133 3.436 1.00 0.00 C ATOM 406 CH2 TRP A 31 1.408 -4.910 2.769 1.00 0.00 C ATOM 0 H TRP A 31 7.441 -4.293 3.417 1.00 0.00 H new ATOM 0 HA TRP A 31 7.439 -4.985 0.626 1.00 0.00 H new ATOM 0 HB2 TRP A 31 5.958 -2.499 1.569 1.00 0.00 H new ATOM 0 HB3 TRP A 31 6.445 -2.792 -0.089 1.00 0.00 H new ATOM 0 HD1 TRP A 31 5.123 -4.777 -1.433 1.00 0.00 H new ATOM 0 HE1 TRP A 31 2.787 -5.832 -1.087 1.00 0.00 H new ATOM 0 HE3 TRP A 31 4.282 -3.180 3.349 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 0.877 -5.944 0.975 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 2.168 -3.804 4.446 1.00 0.00 H new ATOM 0 HH2 TRP A 31 0.490 -5.170 3.275 1.00 0.00 H new ATOM 417 N HIS A 32 8.978 -2.784 0.264 1.00 0.00 N ATOM 418 CA HIS A 32 10.193 -1.980 0.197 1.00 0.00 C ATOM 419 C HIS A 32 9.856 -0.495 0.097 1.00 0.00 C ATOM 420 O HIS A 32 8.787 -0.122 -0.384 1.00 0.00 O ATOM 421 CB HIS A 32 11.045 -2.403 -1.001 1.00 0.00 C ATOM 422 CG HIS A 32 11.874 -3.623 -0.744 1.00 0.00 C ATOM 423 ND1 HIS A 32 12.059 -4.618 -1.681 1.00 0.00 N ATOM 424 CD2 HIS A 32 12.571 -4.005 0.351 1.00 0.00 C ATOM 425 CE1 HIS A 32 12.833 -5.560 -1.173 1.00 0.00 C ATOM 426 NE2 HIS A 32 13.158 -5.212 0.060 1.00 0.00 N ATOM 0 H HIS A 32 8.477 -2.866 -0.621 1.00 0.00 H new ATOM 0 HA HIS A 32 10.760 -2.146 1.113 1.00 0.00 H new ATOM 0 HB2 HIS A 32 10.392 -2.590 -1.853 1.00 0.00 H new ATOM 0 HB3 HIS A 32 11.702 -1.579 -1.278 1.00 0.00 H new ATOM 0 HD2 HIS A 32 12.651 -3.462 1.281 1.00 0.00 H new ATOM 0 HE1 HIS A 32 13.147 -6.461 -1.679 1.00 0.00 H new ATOM 0 HE2 HIS A 32 13.749 -5.752 0.692 1.00 0.00 H new ATOM 434 N ASN A 33 10.776 0.347 0.557 1.00 0.00 N ATOM 435 CA ASN A 33 10.576 1.792 0.521 1.00 0.00 C ATOM 436 C ASN A 33 10.105 2.241 -0.859 1.00 0.00 C ATOM 437 O ASN A 33 9.486 3.296 -1.002 1.00 0.00 O ATOM 438 CB ASN A 33 11.871 2.516 0.892 1.00 0.00 C ATOM 439 CG ASN A 33 12.158 2.462 2.380 1.00 0.00 C ATOM 440 OD1 ASN A 33 13.026 1.713 2.829 1.00 0.00 O ATOM 441 ND2 ASN A 33 11.429 3.258 3.153 1.00 0.00 N ATOM 0 H ASN A 33 11.667 0.054 0.959 1.00 0.00 H new ATOM 0 HA ASN A 33 9.805 2.046 1.249 1.00 0.00 H new ATOM 0 HB2 ASN A 33 12.703 2.069 0.348 1.00 0.00 H new ATOM 0 HB3 ASN A 33 11.806 3.557 0.575 1.00 0.00 H new ATOM 0 HD21 ASN A 33 11.578 3.265 4.162 1.00 0.00 H new ATOM 0 HD22 ASN A 33 10.720 3.863 2.738 1.00 0.00 H new ATOM 448 N ASP A 34 10.403 1.435 -1.871 1.00 0.00 N ATOM 449 CA ASP A 34 10.010 1.748 -3.240 1.00 0.00 C ATOM 450 C ASP A 34 8.820 0.896 -3.672 1.00 0.00 C ATOM 451 O ASP A 34 7.801 1.419 -4.125 1.00 0.00 O ATOM 452 CB ASP A 34 11.184 1.527 -4.194 1.00 0.00 C ATOM 453 CG ASP A 34 12.113 2.723 -4.256 1.00 0.00 C ATOM 454 OD1 ASP A 34 12.851 2.954 -3.275 1.00 0.00 O ATOM 455 OD2 ASP A 34 12.103 3.428 -5.287 1.00 0.00 O ATOM 0 H ASP A 34 10.916 0.559 -1.770 1.00 0.00 H new ATOM 0 HA ASP A 34 9.716 2.797 -3.276 1.00 0.00 H new ATOM 0 HB2 ASP A 34 11.747 0.650 -3.875 1.00 0.00 H new ATOM 0 HB3 ASP A 34 10.802 1.315 -5.193 1.00 0.00 H new ATOM 460 N CYS A 35 8.956 -0.418 -3.529 1.00 0.00 N ATOM 461 CA CYS A 35 7.894 -1.343 -3.906 1.00 0.00 C ATOM 462 C CYS A 35 6.566 -0.929 -3.279 1.00 0.00 C ATOM 463 O CYS A 35 5.523 -0.955 -3.934 1.00 0.00 O ATOM 464 CB CYS A 35 8.253 -2.766 -3.475 1.00 0.00 C ATOM 465 SG CYS A 35 9.723 -3.446 -4.308 1.00 0.00 S ATOM 0 H CYS A 35 9.792 -0.866 -3.154 1.00 0.00 H new ATOM 0 HA CYS A 35 7.788 -1.315 -4.990 1.00 0.00 H new ATOM 0 HB2 CYS A 35 8.421 -2.777 -2.398 1.00 0.00 H new ATOM 0 HB3 CYS A 35 7.403 -3.419 -3.671 1.00 0.00 H new ATOM 0 HG CYS A 35 10.561 -3.887 -3.418 1.00 0.00 H new ATOM 470 N PHE A 36 6.611 -0.548 -2.007 1.00 0.00 N ATOM 471 CA PHE A 36 5.412 -0.130 -1.290 1.00 0.00 C ATOM 472 C PHE A 36 4.657 0.940 -2.073 1.00 0.00 C ATOM 473 O PHE A 36 4.924 2.133 -1.931 1.00 0.00 O ATOM 474 CB PHE A 36 5.780 0.400 0.097 1.00 0.00 C ATOM 475 CG PHE A 36 4.628 0.406 1.061 1.00 0.00 C ATOM 476 CD1 PHE A 36 3.876 -0.739 1.269 1.00 0.00 C ATOM 477 CD2 PHE A 36 4.298 1.556 1.759 1.00 0.00 C ATOM 478 CE1 PHE A 36 2.815 -0.736 2.156 1.00 0.00 C ATOM 479 CE2 PHE A 36 3.238 1.565 2.647 1.00 0.00 C ATOM 480 CZ PHE A 36 2.497 0.417 2.846 1.00 0.00 C ATOM 0 H PHE A 36 7.466 -0.520 -1.451 1.00 0.00 H new ATOM 0 HA PHE A 36 4.764 -0.999 -1.178 1.00 0.00 H new ATOM 0 HB2 PHE A 36 6.585 -0.209 0.508 1.00 0.00 H new ATOM 0 HB3 PHE A 36 6.167 1.414 -0.001 1.00 0.00 H new ATOM 0 HD1 PHE A 36 4.121 -1.644 0.733 1.00 0.00 H new ATOM 0 HD2 PHE A 36 4.875 2.456 1.608 1.00 0.00 H new ATOM 0 HE1 PHE A 36 2.236 -1.635 2.309 1.00 0.00 H new ATOM 0 HE2 PHE A 36 2.990 2.469 3.184 1.00 0.00 H new ATOM 0 HZ PHE A 36 1.670 0.421 3.540 1.00 0.00 H new ATOM 490 N ASN A 37 3.712 0.504 -2.900 1.00 0.00 N ATOM 491 CA ASN A 37 2.918 1.424 -3.707 1.00 0.00 C ATOM 492 C ASN A 37 1.497 0.901 -3.888 1.00 0.00 C ATOM 493 O ASN A 37 1.263 -0.309 -3.886 1.00 0.00 O ATOM 494 CB ASN A 37 3.574 1.634 -5.073 1.00 0.00 C ATOM 495 CG ASN A 37 5.031 2.041 -4.958 1.00 0.00 C ATOM 496 OD1 ASN A 37 5.383 2.908 -4.159 1.00 0.00 O ATOM 497 ND2 ASN A 37 5.885 1.414 -5.759 1.00 0.00 N ATOM 0 H ASN A 37 3.477 -0.480 -3.029 1.00 0.00 H new ATOM 0 HA ASN A 37 2.871 2.379 -3.184 1.00 0.00 H new ATOM 0 HB2 ASN A 37 3.501 0.714 -5.653 1.00 0.00 H new ATOM 0 HB3 ASN A 37 3.027 2.401 -5.622 1.00 0.00 H new ATOM 0 HD21 ASN A 37 6.878 1.645 -5.727 1.00 0.00 H new ATOM 0 HD22 ASN A 37 5.548 0.701 -6.406 1.00 0.00 H new ATOM 504 N CYS A 38 0.549 1.819 -4.044 1.00 0.00 N ATOM 505 CA CYS A 38 -0.850 1.452 -4.227 1.00 0.00 C ATOM 506 C CYS A 38 -0.984 0.288 -5.205 1.00 0.00 C ATOM 507 O CYS A 38 -0.034 -0.060 -5.906 1.00 0.00 O ATOM 508 CB CYS A 38 -1.652 2.653 -4.733 1.00 0.00 C ATOM 509 SG CYS A 38 -3.458 2.430 -4.648 1.00 0.00 S ATOM 0 H CYS A 38 0.725 2.824 -4.047 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.247 1.139 -3.261 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -1.377 3.532 -4.149 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -1.370 2.856 -5.766 1.00 0.00 H new ATOM 0 HG CYS A 38 -4.031 3.586 -4.488 1.00 0.00 H new ATOM 514 N LYS A 39 -2.170 -0.309 -5.246 1.00 0.00 N ATOM 515 CA LYS A 39 -2.430 -1.433 -6.138 1.00 0.00 C ATOM 516 C LYS A 39 -3.286 -0.999 -7.324 1.00 0.00 C ATOM 517 O LYS A 39 -3.367 -1.698 -8.333 1.00 0.00 O ATOM 518 CB LYS A 39 -3.129 -2.563 -5.378 1.00 0.00 C ATOM 519 CG LYS A 39 -2.995 -3.919 -6.047 1.00 0.00 C ATOM 520 CD LYS A 39 -4.167 -4.203 -6.971 1.00 0.00 C ATOM 521 CE LYS A 39 -3.758 -5.098 -8.131 1.00 0.00 C ATOM 522 NZ LYS A 39 -4.735 -5.032 -9.254 1.00 0.00 N ATOM 0 H LYS A 39 -2.967 -0.033 -4.672 1.00 0.00 H new ATOM 0 HA LYS A 39 -1.473 -1.794 -6.515 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -2.716 -2.622 -4.371 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -4.187 -2.321 -5.276 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -2.065 -3.955 -6.615 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -2.934 -4.697 -5.286 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -4.969 -4.680 -6.407 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -4.563 -3.264 -7.357 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -2.772 -4.801 -8.489 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -3.674 -6.128 -7.783 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -4.421 -5.656 -10.025 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -5.670 -5.340 -8.919 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -4.797 -4.054 -9.603 1.00 0.00 H new ATOM 536 N LYS A 40 -3.923 0.160 -7.195 1.00 0.00 N ATOM 537 CA LYS A 40 -4.771 0.690 -8.256 1.00 0.00 C ATOM 538 C LYS A 40 -4.008 1.697 -9.111 1.00 0.00 C ATOM 539 O LYS A 40 -3.859 1.514 -10.320 1.00 0.00 O ATOM 540 CB LYS A 40 -6.016 1.351 -7.661 1.00 0.00 C ATOM 541 CG LYS A 40 -7.175 1.456 -8.637 1.00 0.00 C ATOM 542 CD LYS A 40 -8.486 1.730 -7.919 1.00 0.00 C ATOM 543 CE LYS A 40 -9.044 0.469 -7.278 1.00 0.00 C ATOM 544 NZ LYS A 40 -9.610 -0.464 -8.291 1.00 0.00 N ATOM 0 H LYS A 40 -3.868 0.751 -6.365 1.00 0.00 H new ATOM 0 HA LYS A 40 -5.077 -0.142 -8.891 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -6.337 0.782 -6.789 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -5.755 2.350 -7.312 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -6.978 2.254 -9.353 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -7.258 0.530 -9.206 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -8.331 2.491 -7.154 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -9.212 2.132 -8.626 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -8.254 -0.035 -6.721 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -9.818 0.739 -6.560 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -10.171 -1.197 -7.812 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -10.219 0.064 -8.948 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -8.836 -0.912 -8.822 1.00 0.00 H new ATOM 558 N CYS A 41 -3.525 2.759 -8.476 1.00 0.00 N ATOM 559 CA CYS A 41 -2.776 3.795 -9.177 1.00 0.00 C ATOM 560 C CYS A 41 -1.274 3.551 -9.064 1.00 0.00 C ATOM 561 O CYS A 41 -0.484 4.120 -9.817 1.00 0.00 O ATOM 562 CB CYS A 41 -3.123 5.174 -8.614 1.00 0.00 C ATOM 563 SG CYS A 41 -2.617 5.419 -6.881 1.00 0.00 S ATOM 0 H CYS A 41 -3.639 2.925 -7.476 1.00 0.00 H new ATOM 0 HA CYS A 41 -3.054 3.759 -10.230 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -2.648 5.937 -9.231 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -4.200 5.326 -8.692 1.00 0.00 H new ATOM 0 HG CYS A 41 -3.028 4.416 -6.163 1.00 0.00 H new ATOM 568 N SER A 42 -0.887 2.700 -8.119 1.00 0.00 N ATOM 569 CA SER A 42 0.520 2.383 -7.904 1.00 0.00 C ATOM 570 C SER A 42 1.307 3.633 -7.525 1.00 0.00 C ATOM 571 O SER A 42 2.307 3.969 -8.162 1.00 0.00 O ATOM 572 CB SER A 42 1.119 1.751 -9.162 1.00 0.00 C ATOM 573 OG SER A 42 2.406 1.219 -8.902 1.00 0.00 O ATOM 0 H SER A 42 -1.529 2.217 -7.490 1.00 0.00 H new ATOM 0 HA SER A 42 0.585 1.671 -7.081 1.00 0.00 H new ATOM 0 HB2 SER A 42 0.462 0.960 -9.524 1.00 0.00 H new ATOM 0 HB3 SER A 42 1.184 2.498 -9.953 1.00 0.00 H new ATOM 0 HG SER A 42 3.006 1.939 -8.616 1.00 0.00 H new ATOM 579 N LEU A 43 0.849 4.319 -6.484 1.00 0.00 N ATOM 580 CA LEU A 43 1.510 5.534 -6.018 1.00 0.00 C ATOM 581 C LEU A 43 2.331 5.259 -4.762 1.00 0.00 C ATOM 582 O LEU A 43 2.028 4.343 -3.998 1.00 0.00 O ATOM 583 CB LEU A 43 0.475 6.624 -5.735 1.00 0.00 C ATOM 584 CG LEU A 43 1.000 7.887 -5.051 1.00 0.00 C ATOM 585 CD1 LEU A 43 1.806 8.728 -6.028 1.00 0.00 C ATOM 586 CD2 LEU A 43 -0.151 8.696 -4.470 1.00 0.00 C ATOM 0 H LEU A 43 0.023 4.055 -5.946 1.00 0.00 H new ATOM 0 HA LEU A 43 2.184 5.876 -6.803 1.00 0.00 H new ATOM 0 HB2 LEU A 43 0.013 6.912 -6.679 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -0.311 6.198 -5.112 1.00 0.00 H new ATOM 0 HG LEU A 43 1.657 7.588 -4.234 1.00 0.00 H new ATOM 0 HD11 LEU A 43 2.171 9.622 -5.523 1.00 0.00 H new ATOM 0 HD12 LEU A 43 2.652 8.148 -6.396 1.00 0.00 H new ATOM 0 HD13 LEU A 43 1.173 9.018 -6.867 1.00 0.00 H new ATOM 0 HD21 LEU A 43 0.241 9.591 -3.987 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -0.833 8.984 -5.270 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -0.686 8.093 -3.737 1.00 0.00 H new ATOM 598 N SER A 44 3.371 6.061 -4.555 1.00 0.00 N ATOM 599 CA SER A 44 4.238 5.903 -3.393 1.00 0.00 C ATOM 600 C SER A 44 3.432 5.985 -2.099 1.00 0.00 C ATOM 601 O SER A 44 2.858 7.026 -1.777 1.00 0.00 O ATOM 602 CB SER A 44 5.330 6.975 -3.395 1.00 0.00 C ATOM 603 OG SER A 44 6.200 6.818 -2.288 1.00 0.00 O ATOM 0 H SER A 44 3.633 6.826 -5.176 1.00 0.00 H new ATOM 0 HA SER A 44 4.704 4.919 -3.449 1.00 0.00 H new ATOM 0 HB2 SER A 44 5.901 6.915 -4.322 1.00 0.00 H new ATOM 0 HB3 SER A 44 4.873 7.964 -3.365 1.00 0.00 H new ATOM 0 HG SER A 44 6.890 7.514 -2.313 1.00 0.00 H new ATOM 609 N LEU A 45 3.395 4.881 -1.363 1.00 0.00 N ATOM 610 CA LEU A 45 2.660 4.825 -0.104 1.00 0.00 C ATOM 611 C LEU A 45 3.601 5.001 1.084 1.00 0.00 C ATOM 612 O LEU A 45 3.196 5.478 2.145 1.00 0.00 O ATOM 613 CB LEU A 45 1.913 3.496 0.016 1.00 0.00 C ATOM 614 CG LEU A 45 0.739 3.297 -0.944 1.00 0.00 C ATOM 615 CD1 LEU A 45 0.130 1.916 -0.763 1.00 0.00 C ATOM 616 CD2 LEU A 45 -0.312 4.377 -0.732 1.00 0.00 C ATOM 0 H LEU A 45 3.865 4.012 -1.616 1.00 0.00 H new ATOM 0 HA LEU A 45 1.938 5.642 -0.097 1.00 0.00 H new ATOM 0 HB2 LEU A 45 2.626 2.686 -0.140 1.00 0.00 H new ATOM 0 HB3 LEU A 45 1.542 3.401 1.037 1.00 0.00 H new ATOM 0 HG LEU A 45 1.112 3.376 -1.965 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -0.704 1.793 -1.454 1.00 0.00 H new ATOM 0 HD12 LEU A 45 0.885 1.156 -0.965 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -0.228 1.808 0.261 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -1.140 4.220 -1.423 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -0.681 4.330 0.293 1.00 0.00 H new ATOM 0 HD23 LEU A 45 0.131 5.356 -0.913 1.00 0.00 H new ATOM 628 N VAL A 46 4.859 4.615 0.898 1.00 0.00 N ATOM 629 CA VAL A 46 5.859 4.733 1.953 1.00 0.00 C ATOM 630 C VAL A 46 5.746 6.074 2.669 1.00 0.00 C ATOM 631 O VAL A 46 5.997 7.126 2.083 1.00 0.00 O ATOM 632 CB VAL A 46 7.286 4.581 1.393 1.00 0.00 C ATOM 633 CG1 VAL A 46 7.462 5.428 0.142 1.00 0.00 C ATOM 634 CG2 VAL A 46 8.315 4.954 2.449 1.00 0.00 C ATOM 0 H VAL A 46 5.210 4.218 0.027 1.00 0.00 H new ATOM 0 HA VAL A 46 5.668 3.928 2.663 1.00 0.00 H new ATOM 0 HB VAL A 46 7.441 3.537 1.120 1.00 0.00 H new ATOM 0 HG11 VAL A 46 8.476 5.308 -0.239 1.00 0.00 H new ATOM 0 HG12 VAL A 46 6.749 5.108 -0.617 1.00 0.00 H new ATOM 0 HG13 VAL A 46 7.288 6.476 0.385 1.00 0.00 H new ATOM 0 HG21 VAL A 46 9.317 4.841 2.036 1.00 0.00 H new ATOM 0 HG22 VAL A 46 8.163 5.989 2.755 1.00 0.00 H new ATOM 0 HG23 VAL A 46 8.203 4.300 3.314 1.00 0.00 H new ATOM 644 N GLY A 47 5.368 6.029 3.943 1.00 0.00 N ATOM 645 CA GLY A 47 5.229 7.247 4.719 1.00 0.00 C ATOM 646 C GLY A 47 3.902 7.940 4.479 1.00 0.00 C ATOM 647 O GLY A 47 3.817 9.167 4.532 1.00 0.00 O ATOM 0 H GLY A 47 5.156 5.171 4.451 1.00 0.00 H new ATOM 0 HA2 GLY A 47 5.326 7.012 5.779 1.00 0.00 H new ATOM 0 HA3 GLY A 47 6.042 7.929 4.468 1.00 0.00 H new ATOM 651 N ARG A 48 2.865 7.153 4.211 1.00 0.00 N ATOM 652 CA ARG A 48 1.537 7.699 3.958 1.00 0.00 C ATOM 653 C ARG A 48 0.469 6.890 4.688 1.00 0.00 C ATOM 654 O ARG A 48 0.766 5.874 5.316 1.00 0.00 O ATOM 655 CB ARG A 48 1.245 7.712 2.456 1.00 0.00 C ATOM 656 CG ARG A 48 2.314 8.413 1.634 1.00 0.00 C ATOM 657 CD ARG A 48 1.755 8.930 0.318 1.00 0.00 C ATOM 658 NE ARG A 48 0.696 9.915 0.522 1.00 0.00 N ATOM 659 CZ ARG A 48 0.380 10.850 -0.367 1.00 0.00 C ATOM 660 NH1 ARG A 48 1.039 10.926 -1.515 1.00 0.00 N ATOM 661 NH2 ARG A 48 -0.596 11.710 -0.108 1.00 0.00 N ATOM 0 H ARG A 48 2.919 6.136 4.163 1.00 0.00 H new ATOM 0 HA ARG A 48 1.514 8.722 4.334 1.00 0.00 H new ATOM 0 HB2 ARG A 48 1.144 6.685 2.105 1.00 0.00 H new ATOM 0 HB3 ARG A 48 0.287 8.203 2.285 1.00 0.00 H new ATOM 0 HG2 ARG A 48 2.728 9.243 2.206 1.00 0.00 H new ATOM 0 HG3 ARG A 48 3.134 7.722 1.436 1.00 0.00 H new ATOM 0 HD2 ARG A 48 2.559 9.378 -0.266 1.00 0.00 H new ATOM 0 HD3 ARG A 48 1.366 8.094 -0.264 1.00 0.00 H new ATOM 0 HE ARG A 48 0.170 9.883 1.395 1.00 0.00 H new ATOM 0 HH11 ARG A 48 1.790 10.266 -1.717 1.00 0.00 H new ATOM 0 HH12 ARG A 48 0.795 11.645 -2.197 1.00 0.00 H new ATOM 0 HH21 ARG A 48 -1.105 11.654 0.774 1.00 0.00 H new ATOM 0 HH22 ARG A 48 -0.838 12.428 -0.791 1.00 0.00 H new ATOM 675 N GLY A 49 -0.776 7.348 4.600 1.00 0.00 N ATOM 676 CA GLY A 49 -1.869 6.656 5.257 1.00 0.00 C ATOM 677 C GLY A 49 -2.497 5.595 4.375 1.00 0.00 C ATOM 678 O GLY A 49 -3.712 5.581 4.177 1.00 0.00 O ATOM 0 H GLY A 49 -1.047 8.186 4.085 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -1.503 6.193 6.173 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -2.630 7.380 5.548 1.00 0.00 H new ATOM 682 N PHE A 50 -1.667 4.703 3.843 1.00 0.00 N ATOM 683 CA PHE A 50 -2.147 3.635 2.975 1.00 0.00 C ATOM 684 C PHE A 50 -3.199 2.788 3.685 1.00 0.00 C ATOM 685 O PHE A 50 -3.157 2.619 4.905 1.00 0.00 O ATOM 686 CB PHE A 50 -0.982 2.750 2.527 1.00 0.00 C ATOM 687 CG PHE A 50 -0.348 1.980 3.650 1.00 0.00 C ATOM 688 CD1 PHE A 50 0.631 2.561 4.440 1.00 0.00 C ATOM 689 CD2 PHE A 50 -0.730 0.675 3.915 1.00 0.00 C ATOM 690 CE1 PHE A 50 1.216 1.855 5.474 1.00 0.00 C ATOM 691 CE2 PHE A 50 -0.149 -0.035 4.949 1.00 0.00 C ATOM 692 CZ PHE A 50 0.826 0.555 5.728 1.00 0.00 C ATOM 0 H PHE A 50 -0.659 4.699 3.998 1.00 0.00 H new ATOM 0 HA PHE A 50 -2.605 4.093 2.098 1.00 0.00 H new ATOM 0 HB2 PHE A 50 -1.338 2.049 1.772 1.00 0.00 H new ATOM 0 HB3 PHE A 50 -0.225 3.373 2.051 1.00 0.00 H new ATOM 0 HD1 PHE A 50 0.940 3.577 4.245 1.00 0.00 H new ATOM 0 HD2 PHE A 50 -1.490 0.207 3.307 1.00 0.00 H new ATOM 0 HE1 PHE A 50 1.977 2.320 6.083 1.00 0.00 H new ATOM 0 HE2 PHE A 50 -0.458 -1.051 5.147 1.00 0.00 H new ATOM 0 HZ PHE A 50 1.283 0.001 6.535 1.00 0.00 H new ATOM 702 N LEU A 51 -4.143 2.259 2.914 1.00 0.00 N ATOM 703 CA LEU A 51 -5.208 1.430 3.469 1.00 0.00 C ATOM 704 C LEU A 51 -4.884 -0.052 3.307 1.00 0.00 C ATOM 705 O LEU A 51 -3.838 -0.416 2.768 1.00 0.00 O ATOM 706 CB LEU A 51 -6.538 1.750 2.785 1.00 0.00 C ATOM 707 CG LEU A 51 -6.980 3.213 2.828 1.00 0.00 C ATOM 708 CD1 LEU A 51 -6.460 3.964 1.612 1.00 0.00 C ATOM 709 CD2 LEU A 51 -8.496 3.311 2.910 1.00 0.00 C ATOM 0 H LEU A 51 -4.193 2.389 1.904 1.00 0.00 H new ATOM 0 HA LEU A 51 -5.291 1.651 4.533 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -6.470 1.442 1.742 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -7.316 1.142 3.247 1.00 0.00 H new ATOM 0 HG LEU A 51 -6.558 3.673 3.721 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -6.785 5.003 1.660 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -5.371 3.924 1.598 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -6.851 3.503 0.705 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -8.792 4.360 2.940 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -8.939 2.834 2.036 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -8.845 2.810 3.813 1.00 0.00 H new ATOM 721 N THR A 52 -5.789 -0.905 3.777 1.00 0.00 N ATOM 722 CA THR A 52 -5.601 -2.347 3.684 1.00 0.00 C ATOM 723 C THR A 52 -6.816 -3.021 3.056 1.00 0.00 C ATOM 724 O THR A 52 -7.831 -3.232 3.719 1.00 0.00 O ATOM 725 CB THR A 52 -5.340 -2.970 5.068 1.00 0.00 C ATOM 726 OG1 THR A 52 -6.308 -2.494 6.010 1.00 0.00 O ATOM 727 CG2 THR A 52 -3.940 -2.634 5.558 1.00 0.00 C ATOM 0 H THR A 52 -6.660 -0.621 4.226 1.00 0.00 H new ATOM 0 HA THR A 52 -4.730 -2.512 3.050 1.00 0.00 H new ATOM 0 HB THR A 52 -5.425 -4.053 4.976 1.00 0.00 H new ATOM 0 HG1 THR A 52 -7.202 -2.536 5.610 1.00 0.00 H new ATOM 0 HG21 THR A 52 -3.779 -3.085 6.537 1.00 0.00 H new ATOM 0 HG22 THR A 52 -3.205 -3.024 4.854 1.00 0.00 H new ATOM 0 HG23 THR A 52 -3.831 -1.552 5.635 1.00 0.00 H new ATOM 735 N GLU A 53 -6.704 -3.357 1.775 1.00 0.00 N ATOM 736 CA GLU A 53 -7.796 -4.008 1.059 1.00 0.00 C ATOM 737 C GLU A 53 -7.843 -5.499 1.377 1.00 0.00 C ATOM 738 O GLU A 53 -6.893 -6.057 1.927 1.00 0.00 O ATOM 739 CB GLU A 53 -7.640 -3.802 -0.449 1.00 0.00 C ATOM 740 CG GLU A 53 -8.962 -3.639 -1.181 1.00 0.00 C ATOM 741 CD GLU A 53 -8.818 -3.785 -2.684 1.00 0.00 C ATOM 742 OE1 GLU A 53 -8.072 -4.684 -3.125 1.00 0.00 O ATOM 743 OE2 GLU A 53 -9.453 -2.999 -3.418 1.00 0.00 O ATOM 0 H GLU A 53 -5.870 -3.190 1.212 1.00 0.00 H new ATOM 0 HA GLU A 53 -8.732 -3.555 1.386 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -7.026 -2.919 -0.625 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -7.104 -4.653 -0.870 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -9.670 -4.381 -0.814 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -9.381 -2.659 -0.953 1.00 0.00 H new ATOM 750 N ARG A 54 -8.954 -6.138 1.028 1.00 0.00 N ATOM 751 CA ARG A 54 -9.127 -7.564 1.278 1.00 0.00 C ATOM 752 C ARG A 54 -7.788 -8.294 1.210 1.00 0.00 C ATOM 753 O ARG A 54 -7.247 -8.714 2.233 1.00 0.00 O ATOM 754 CB ARG A 54 -10.100 -8.167 0.263 1.00 0.00 C ATOM 755 CG ARG A 54 -11.505 -7.595 0.354 1.00 0.00 C ATOM 756 CD ARG A 54 -11.729 -6.501 -0.679 1.00 0.00 C ATOM 757 NE ARG A 54 -12.687 -5.500 -0.217 1.00 0.00 N ATOM 758 CZ ARG A 54 -14.004 -5.648 -0.304 1.00 0.00 C ATOM 759 NH1 ARG A 54 -14.517 -6.750 -0.833 1.00 0.00 N ATOM 760 NH2 ARG A 54 -14.811 -4.692 0.138 1.00 0.00 N ATOM 0 H ARG A 54 -9.749 -5.691 0.571 1.00 0.00 H new ATOM 0 HA ARG A 54 -9.537 -7.684 2.281 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -9.713 -8.000 -0.742 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -10.145 -9.246 0.412 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -12.234 -8.392 0.206 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -11.671 -7.193 1.353 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -10.779 -6.016 -0.906 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -12.089 -6.946 -1.606 1.00 0.00 H new ATOM 0 HE ARG A 54 -12.325 -4.640 0.195 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -13.900 -7.487 -1.174 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -15.529 -6.861 -0.899 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -14.420 -3.842 0.545 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -15.822 -4.807 0.071 1.00 0.00 H new ATOM 774 N ASP A 55 -7.261 -8.440 0.000 1.00 0.00 N ATOM 775 CA ASP A 55 -5.986 -9.119 -0.202 1.00 0.00 C ATOM 776 C ASP A 55 -5.003 -8.219 -0.945 1.00 0.00 C ATOM 777 O ASP A 55 -4.109 -8.701 -1.641 1.00 0.00 O ATOM 778 CB ASP A 55 -6.193 -10.420 -0.978 1.00 0.00 C ATOM 779 CG ASP A 55 -4.964 -11.308 -0.958 1.00 0.00 C ATOM 780 OD1 ASP A 55 -4.519 -11.679 0.147 1.00 0.00 O ATOM 781 OD2 ASP A 55 -4.447 -11.630 -2.049 1.00 0.00 O ATOM 0 H ASP A 55 -7.697 -8.097 -0.856 1.00 0.00 H new ATOM 0 HA ASP A 55 -5.568 -9.353 0.777 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -7.037 -10.963 -0.553 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -6.452 -10.186 -2.011 1.00 0.00 H new ATOM 786 N ASP A 56 -5.176 -6.910 -0.793 1.00 0.00 N ATOM 787 CA ASP A 56 -4.305 -5.943 -1.450 1.00 0.00 C ATOM 788 C ASP A 56 -4.319 -4.609 -0.710 1.00 0.00 C ATOM 789 O ASP A 56 -5.181 -4.366 0.136 1.00 0.00 O ATOM 790 CB ASP A 56 -4.738 -5.739 -2.903 1.00 0.00 C ATOM 791 CG ASP A 56 -4.480 -6.962 -3.761 1.00 0.00 C ATOM 792 OD1 ASP A 56 -3.297 -7.295 -3.980 1.00 0.00 O ATOM 793 OD2 ASP A 56 -5.463 -7.587 -4.213 1.00 0.00 O ATOM 0 H ASP A 56 -5.911 -6.495 -0.221 1.00 0.00 H new ATOM 0 HA ASP A 56 -3.289 -6.337 -1.434 1.00 0.00 H new ATOM 0 HB2 ASP A 56 -5.800 -5.496 -2.932 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -4.204 -4.886 -3.322 1.00 0.00 H new ATOM 798 N ILE A 57 -3.360 -3.749 -1.033 1.00 0.00 N ATOM 799 CA ILE A 57 -3.262 -2.440 -0.399 1.00 0.00 C ATOM 800 C ILE A 57 -3.637 -1.328 -1.373 1.00 0.00 C ATOM 801 O ILE A 57 -3.613 -1.519 -2.590 1.00 0.00 O ATOM 802 CB ILE A 57 -1.843 -2.179 0.138 1.00 0.00 C ATOM 803 CG1 ILE A 57 -0.808 -2.392 -0.968 1.00 0.00 C ATOM 804 CG2 ILE A 57 -1.551 -3.085 1.325 1.00 0.00 C ATOM 805 CD1 ILE A 57 0.534 -1.759 -0.671 1.00 0.00 C ATOM 0 H ILE A 57 -2.639 -3.935 -1.730 1.00 0.00 H new ATOM 0 HA ILE A 57 -3.963 -2.441 0.436 1.00 0.00 H new ATOM 0 HB ILE A 57 -1.782 -1.143 0.472 1.00 0.00 H new ATOM 0 HG12 ILE A 57 -0.669 -3.462 -1.123 1.00 0.00 H new ATOM 0 HG13 ILE A 57 -1.195 -1.982 -1.901 1.00 0.00 H new ATOM 0 HG21 ILE A 57 -0.544 -2.889 1.694 1.00 0.00 H new ATOM 0 HG22 ILE A 57 -2.272 -2.889 2.118 1.00 0.00 H new ATOM 0 HG23 ILE A 57 -1.627 -4.127 1.015 1.00 0.00 H new ATOM 0 HD11 ILE A 57 1.218 -1.950 -1.498 1.00 0.00 H new ATOM 0 HD12 ILE A 57 0.409 -0.684 -0.545 1.00 0.00 H new ATOM 0 HD13 ILE A 57 0.943 -2.186 0.244 1.00 0.00 H new ATOM 817 N LEU A 58 -3.982 -0.165 -0.831 1.00 0.00 N ATOM 818 CA LEU A 58 -4.360 0.980 -1.651 1.00 0.00 C ATOM 819 C LEU A 58 -4.030 2.290 -0.944 1.00 0.00 C ATOM 820 O LEU A 58 -3.654 2.297 0.229 1.00 0.00 O ATOM 821 CB LEU A 58 -5.854 0.926 -1.978 1.00 0.00 C ATOM 822 CG LEU A 58 -6.346 -0.350 -2.661 1.00 0.00 C ATOM 823 CD1 LEU A 58 -7.823 -0.572 -2.377 1.00 0.00 C ATOM 824 CD2 LEU A 58 -6.094 -0.284 -4.160 1.00 0.00 C ATOM 0 H LEU A 58 -4.008 0.010 0.174 1.00 0.00 H new ATOM 0 HA LEU A 58 -3.789 0.936 -2.578 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -6.413 1.057 -1.052 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -6.096 1.774 -2.619 1.00 0.00 H new ATOM 0 HG LEU A 58 -5.788 -1.194 -2.256 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -8.155 -1.485 -2.871 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -7.977 -0.665 -1.302 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -8.397 0.274 -2.754 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -6.451 -1.201 -4.630 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -6.625 0.570 -4.581 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -5.025 -0.174 -4.345 1.00 0.00 H new ATOM 836 N CYS A 59 -4.173 3.398 -1.663 1.00 0.00 N ATOM 837 CA CYS A 59 -3.892 4.715 -1.105 1.00 0.00 C ATOM 838 C CYS A 59 -5.186 5.455 -0.779 1.00 0.00 C ATOM 839 O CYS A 59 -6.245 5.184 -1.345 1.00 0.00 O ATOM 840 CB CYS A 59 -3.053 5.538 -2.085 1.00 0.00 C ATOM 841 SG CYS A 59 -3.965 6.093 -3.561 1.00 0.00 S ATOM 0 H CYS A 59 -4.482 3.410 -2.635 1.00 0.00 H new ATOM 0 HA CYS A 59 -3.330 4.579 -0.181 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -2.659 6.411 -1.565 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -2.197 4.943 -2.403 1.00 0.00 H new ATOM 0 HG CYS A 59 -3.309 5.752 -4.630 1.00 0.00 H new ATOM 846 N PRO A 60 -5.099 6.413 0.156 1.00 0.00 N ATOM 847 CA PRO A 60 -6.253 7.213 0.578 1.00 0.00 C ATOM 848 C PRO A 60 -7.041 7.764 -0.605 1.00 0.00 C ATOM 849 O PRO A 60 -8.264 7.891 -0.544 1.00 0.00 O ATOM 850 CB PRO A 60 -5.619 8.355 1.377 1.00 0.00 C ATOM 851 CG PRO A 60 -4.332 7.798 1.878 1.00 0.00 C ATOM 852 CD PRO A 60 -3.869 6.790 0.871 1.00 0.00 C ATOM 0 HA PRO A 60 -6.972 6.623 1.147 1.00 0.00 H new ATOM 0 HB2 PRO A 60 -5.454 9.232 0.751 1.00 0.00 H new ATOM 0 HB3 PRO A 60 -6.262 8.667 2.200 1.00 0.00 H new ATOM 0 HG2 PRO A 60 -3.592 8.588 2.001 1.00 0.00 H new ATOM 0 HG3 PRO A 60 -4.467 7.333 2.855 1.00 0.00 H new ATOM 0 HD2 PRO A 60 -3.127 7.213 0.194 1.00 0.00 H new ATOM 0 HD3 PRO A 60 -3.406 5.928 1.352 1.00 0.00 H new ATOM 860 N ASP A 61 -6.333 8.089 -1.682 1.00 0.00 N ATOM 861 CA ASP A 61 -6.967 8.625 -2.880 1.00 0.00 C ATOM 862 C ASP A 61 -7.879 7.586 -3.524 1.00 0.00 C ATOM 863 O ASP A 61 -8.976 7.905 -3.982 1.00 0.00 O ATOM 864 CB ASP A 61 -5.906 9.082 -3.883 1.00 0.00 C ATOM 865 CG ASP A 61 -6.499 9.873 -5.033 1.00 0.00 C ATOM 866 OD1 ASP A 61 -7.250 10.835 -4.767 1.00 0.00 O ATOM 867 OD2 ASP A 61 -6.211 9.531 -6.199 1.00 0.00 O ATOM 0 H ASP A 61 -5.320 7.990 -1.749 1.00 0.00 H new ATOM 0 HA ASP A 61 -7.573 9.482 -2.588 1.00 0.00 H new ATOM 0 HB2 ASP A 61 -5.164 9.694 -3.369 1.00 0.00 H new ATOM 0 HB3 ASP A 61 -5.383 8.210 -4.277 1.00 0.00 H new ATOM 872 N CYS A 62 -7.417 6.340 -3.556 1.00 0.00 N ATOM 873 CA CYS A 62 -8.190 5.253 -4.145 1.00 0.00 C ATOM 874 C CYS A 62 -9.204 4.703 -3.146 1.00 0.00 C ATOM 875 O CYS A 62 -10.393 4.603 -3.444 1.00 0.00 O ATOM 876 CB CYS A 62 -7.259 4.132 -4.612 1.00 0.00 C ATOM 877 SG CYS A 62 -6.255 4.559 -6.071 1.00 0.00 S ATOM 0 H CYS A 62 -6.511 6.058 -3.181 1.00 0.00 H new ATOM 0 HA CYS A 62 -8.731 5.649 -5.004 1.00 0.00 H new ATOM 0 HB2 CYS A 62 -6.593 3.862 -3.792 1.00 0.00 H new ATOM 0 HB3 CYS A 62 -7.857 3.250 -4.841 1.00 0.00 H new ATOM 0 HG CYS A 62 -5.200 5.218 -5.694 1.00 0.00 H new ATOM 882 N GLY A 63 -8.724 4.348 -1.958 1.00 0.00 N ATOM 883 CA GLY A 63 -9.601 3.813 -0.933 1.00 0.00 C ATOM 884 C GLY A 63 -10.780 4.721 -0.647 1.00 0.00 C ATOM 885 O GLY A 63 -11.930 4.281 -0.655 1.00 0.00 O ATOM 0 H GLY A 63 -7.743 4.421 -1.687 1.00 0.00 H new ATOM 0 HA2 GLY A 63 -9.967 2.835 -1.246 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -9.032 3.661 -0.016 1.00 0.00 H new