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 149:sc= 0.701 USER MOD Set 1.2: A 41 CYS SG : rot -49:sc= -0.223 USER MOD Set 1.3: A 59 CYS SG : rot -129:sc= 0.328 USER MOD Set 1.4: A 62 CYS SG : rot 83:sc= -2.02 USER MOD Set 2.1: A 32 HIS : no HD1:sc= -0.0259 X(o=-1.2,f=-1.3) USER MOD Set 2.2: A 35 CYS SG : rot 136:sc= -1.22 USER MOD Single : A 25 SER OG : rot 40:sc= 0.101 USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 ASN : amide:sc= 0 X(o=0,f=-0.0081) USER MOD Single : A 37 ASN : amide:sc= -3! C(o=-3!,f=-4.5!) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 LYS NZ :NH3+ -159:sc= -0.0513 (180deg=-0.348) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= -0.0191 USER MOD Single : A 52 THR OG1 : rot 46:sc= 0.297 USER MOD ----------------------------------------------------------------- ATOM 272 N ILE A 24 9.279 -1.304 4.376 1.00 0.00 N ATOM 273 CA ILE A 24 7.945 -1.151 4.945 1.00 0.00 C ATOM 274 C ILE A 24 7.505 -2.423 5.663 1.00 0.00 C ATOM 275 O ILE A 24 7.490 -3.505 5.077 1.00 0.00 O ATOM 276 CB ILE A 24 6.908 -0.802 3.861 1.00 0.00 C ATOM 277 CG1 ILE A 24 7.351 0.437 3.081 1.00 0.00 C ATOM 278 CG2 ILE A 24 5.540 -0.578 4.489 1.00 0.00 C ATOM 279 CD1 ILE A 24 7.233 1.722 3.870 1.00 0.00 C ATOM 0 HA ILE A 24 7.999 -0.332 5.662 1.00 0.00 H new ATOM 0 HB ILE A 24 6.835 -1.639 3.166 1.00 0.00 H new ATOM 0 HG12 ILE A 24 8.386 0.307 2.766 1.00 0.00 H new ATOM 0 HG13 ILE A 24 6.751 0.520 2.175 1.00 0.00 H new ATOM 0 HG21 ILE A 24 4.818 -0.332 3.710 1.00 0.00 H new ATOM 0 HG22 ILE A 24 5.223 -1.485 5.004 1.00 0.00 H new ATOM 0 HG23 ILE A 24 5.597 0.244 5.203 1.00 0.00 H new ATOM 0 HD11 ILE A 24 7.564 2.559 3.255 1.00 0.00 H new ATOM 0 HD12 ILE A 24 6.194 1.875 4.162 1.00 0.00 H new ATOM 0 HD13 ILE A 24 7.856 1.659 4.763 1.00 0.00 H new ATOM 291 N SER A 25 7.146 -2.282 6.935 1.00 0.00 N ATOM 292 CA SER A 25 6.706 -3.420 7.735 1.00 0.00 C ATOM 293 C SER A 25 5.301 -3.189 8.282 1.00 0.00 C ATOM 294 O SER A 25 5.053 -2.220 9.000 1.00 0.00 O ATOM 295 CB SER A 25 7.681 -3.666 8.888 1.00 0.00 C ATOM 296 OG SER A 25 7.981 -2.460 9.568 1.00 0.00 O ATOM 0 H SER A 25 7.151 -1.392 7.434 1.00 0.00 H new ATOM 0 HA SER A 25 6.686 -4.299 7.091 1.00 0.00 H new ATOM 0 HB2 SER A 25 7.250 -4.383 9.586 1.00 0.00 H new ATOM 0 HB3 SER A 25 8.600 -4.109 8.503 1.00 0.00 H new ATOM 0 HG SER A 25 7.168 -1.919 9.648 1.00 0.00 H new ATOM 302 N PHE A 26 4.384 -4.086 7.937 1.00 0.00 N ATOM 303 CA PHE A 26 3.002 -3.981 8.392 1.00 0.00 C ATOM 304 C PHE A 26 2.666 -5.101 9.372 1.00 0.00 C ATOM 305 O PHE A 26 3.487 -5.980 9.632 1.00 0.00 O ATOM 306 CB PHE A 26 2.045 -4.027 7.199 1.00 0.00 C ATOM 307 CG PHE A 26 0.663 -3.534 7.520 1.00 0.00 C ATOM 308 CD1 PHE A 26 0.440 -2.196 7.804 1.00 0.00 C ATOM 309 CD2 PHE A 26 -0.412 -4.408 7.538 1.00 0.00 C ATOM 310 CE1 PHE A 26 -0.831 -1.739 8.099 1.00 0.00 C ATOM 311 CE2 PHE A 26 -1.684 -3.956 7.832 1.00 0.00 C ATOM 312 CZ PHE A 26 -1.894 -2.620 8.114 1.00 0.00 C ATOM 0 H PHE A 26 4.572 -4.894 7.344 1.00 0.00 H new ATOM 0 HA PHE A 26 2.886 -3.026 8.905 1.00 0.00 H new ATOM 0 HB2 PHE A 26 2.458 -3.426 6.389 1.00 0.00 H new ATOM 0 HB3 PHE A 26 1.981 -5.052 6.834 1.00 0.00 H new ATOM 0 HD1 PHE A 26 1.268 -1.503 7.795 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -0.254 -5.454 7.320 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -0.992 -0.694 8.318 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -2.514 -4.647 7.841 1.00 0.00 H new ATOM 0 HZ PHE A 26 -2.887 -2.265 8.346 1.00 0.00 H new ATOM 322 N GLU A 27 1.452 -5.062 9.913 1.00 0.00 N ATOM 323 CA GLU A 27 1.007 -6.072 10.865 1.00 0.00 C ATOM 324 C GLU A 27 1.572 -7.444 10.507 1.00 0.00 C ATOM 325 O GLU A 27 2.197 -8.104 11.335 1.00 0.00 O ATOM 326 CB GLU A 27 -0.522 -6.132 10.902 1.00 0.00 C ATOM 327 CG GLU A 27 -1.170 -4.840 11.371 1.00 0.00 C ATOM 328 CD GLU A 27 -1.106 -4.668 12.876 1.00 0.00 C ATOM 329 OE1 GLU A 27 0.005 -4.451 13.402 1.00 0.00 O ATOM 330 OE2 GLU A 27 -2.168 -4.751 13.528 1.00 0.00 O ATOM 0 H GLU A 27 0.760 -4.342 9.708 1.00 0.00 H new ATOM 0 HA GLU A 27 1.377 -5.792 11.851 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -0.892 -6.374 9.906 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -0.830 -6.943 11.562 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -0.676 -3.995 10.891 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -2.212 -4.824 11.051 1.00 0.00 H new ATOM 337 N GLU A 28 1.346 -7.864 9.266 1.00 0.00 N ATOM 338 CA GLU A 28 1.831 -9.158 8.798 1.00 0.00 C ATOM 339 C GLU A 28 2.559 -9.016 7.464 1.00 0.00 C ATOM 340 O GLU A 28 3.629 -9.590 7.265 1.00 0.00 O ATOM 341 CB GLU A 28 0.669 -10.142 8.656 1.00 0.00 C ATOM 342 CG GLU A 28 -0.063 -10.413 9.960 1.00 0.00 C ATOM 343 CD GLU A 28 -0.739 -11.771 9.978 1.00 0.00 C ATOM 344 OE1 GLU A 28 -1.014 -12.310 8.886 1.00 0.00 O ATOM 345 OE2 GLU A 28 -0.992 -12.293 11.084 1.00 0.00 O ATOM 0 H GLU A 28 0.831 -7.328 8.567 1.00 0.00 H new ATOM 0 HA GLU A 28 2.534 -9.543 9.537 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -0.040 -9.751 7.926 1.00 0.00 H new ATOM 0 HB3 GLU A 28 1.048 -11.084 8.260 1.00 0.00 H new ATOM 0 HG2 GLU A 28 0.643 -10.352 10.788 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -0.811 -9.637 10.121 1.00 0.00 H new ATOM 352 N ARG A 29 1.969 -8.248 6.554 1.00 0.00 N ATOM 353 CA ARG A 29 2.558 -8.032 5.239 1.00 0.00 C ATOM 354 C ARG A 29 3.733 -7.061 5.322 1.00 0.00 C ATOM 355 O ARG A 29 3.883 -6.338 6.307 1.00 0.00 O ATOM 356 CB ARG A 29 1.507 -7.494 4.266 1.00 0.00 C ATOM 357 CG ARG A 29 0.465 -8.526 3.865 1.00 0.00 C ATOM 358 CD ARG A 29 -0.055 -8.274 2.458 1.00 0.00 C ATOM 359 NE ARG A 29 -1.297 -8.996 2.196 1.00 0.00 N ATOM 360 CZ ARG A 29 -1.718 -9.317 0.978 1.00 0.00 C ATOM 361 NH1 ARG A 29 -0.999 -8.982 -0.085 1.00 0.00 N ATOM 362 NH2 ARG A 29 -2.859 -9.974 0.821 1.00 0.00 N ATOM 0 H ARG A 29 1.083 -7.765 6.704 1.00 0.00 H new ATOM 0 HA ARG A 29 2.925 -8.991 4.872 1.00 0.00 H new ATOM 0 HB2 ARG A 29 1.005 -6.641 4.722 1.00 0.00 H new ATOM 0 HB3 ARG A 29 2.007 -7.128 3.370 1.00 0.00 H new ATOM 0 HG2 ARG A 29 0.900 -9.524 3.920 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -0.365 -8.500 4.571 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -0.220 -7.206 2.319 1.00 0.00 H new ATOM 0 HD3 ARG A 29 0.700 -8.577 1.733 1.00 0.00 H new ATOM 0 HE ARG A 29 -1.873 -9.269 2.992 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -0.121 -8.477 0.032 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -1.324 -9.230 -1.019 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -3.414 -10.233 1.636 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -3.181 -10.220 -0.115 1.00 0.00 H new ATOM 376 N GLN A 30 4.561 -7.051 4.283 1.00 0.00 N ATOM 377 CA GLN A 30 5.722 -6.170 4.240 1.00 0.00 C ATOM 378 C GLN A 30 6.055 -5.778 2.804 1.00 0.00 C ATOM 379 O GLN A 30 5.672 -6.466 1.858 1.00 0.00 O ATOM 380 CB GLN A 30 6.929 -6.850 4.888 1.00 0.00 C ATOM 381 CG GLN A 30 6.626 -7.461 6.247 1.00 0.00 C ATOM 382 CD GLN A 30 7.877 -7.909 6.977 1.00 0.00 C ATOM 383 OE1 GLN A 30 8.550 -8.851 6.558 1.00 0.00 O ATOM 384 NE2 GLN A 30 8.194 -7.236 8.077 1.00 0.00 N ATOM 0 H GLN A 30 4.450 -7.643 3.460 1.00 0.00 H new ATOM 0 HA GLN A 30 5.481 -5.265 4.798 1.00 0.00 H new ATOM 0 HB2 GLN A 30 7.297 -7.630 4.222 1.00 0.00 H new ATOM 0 HB3 GLN A 30 7.731 -6.120 4.998 1.00 0.00 H new ATOM 0 HG2 GLN A 30 6.094 -6.732 6.859 1.00 0.00 H new ATOM 0 HG3 GLN A 30 5.960 -8.314 6.117 1.00 0.00 H new ATOM 0 HE21 GLN A 30 7.607 -6.462 8.388 1.00 0.00 H new ATOM 0 HE22 GLN A 30 9.024 -7.493 8.611 1.00 0.00 H new ATOM 393 N TRP A 31 6.769 -4.668 2.650 1.00 0.00 N ATOM 394 CA TRP A 31 7.153 -4.184 1.329 1.00 0.00 C ATOM 395 C TRP A 31 8.459 -3.402 1.395 1.00 0.00 C ATOM 396 O TRP A 31 9.061 -3.268 2.460 1.00 0.00 O ATOM 397 CB TRP A 31 6.046 -3.306 0.744 1.00 0.00 C ATOM 398 CG TRP A 31 4.753 -4.036 0.540 1.00 0.00 C ATOM 399 CD1 TRP A 31 4.373 -4.736 -0.569 1.00 0.00 C ATOM 400 CD2 TRP A 31 3.669 -4.135 1.471 1.00 0.00 C ATOM 401 NE1 TRP A 31 3.118 -5.265 -0.384 1.00 0.00 N ATOM 402 CE2 TRP A 31 2.665 -4.911 0.860 1.00 0.00 C ATOM 403 CE3 TRP A 31 3.450 -3.645 2.761 1.00 0.00 C ATOM 404 CZ2 TRP A 31 1.463 -5.206 1.496 1.00 0.00 C ATOM 405 CZ3 TRP A 31 2.256 -3.939 3.391 1.00 0.00 C ATOM 406 CH2 TRP A 31 1.275 -4.714 2.759 1.00 0.00 C ATOM 0 H TRP A 31 7.093 -4.087 3.423 1.00 0.00 H new ATOM 0 HA TRP A 31 7.302 -5.048 0.681 1.00 0.00 H new ATOM 0 HB2 TRP A 31 5.875 -2.459 1.408 1.00 0.00 H new ATOM 0 HB3 TRP A 31 6.380 -2.901 -0.211 1.00 0.00 H new ATOM 0 HD1 TRP A 31 4.971 -4.856 -1.460 1.00 0.00 H new ATOM 0 HE1 TRP A 31 2.607 -5.829 -1.063 1.00 0.00 H new ATOM 0 HE3 TRP A 31 4.201 -3.047 3.257 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 0.705 -5.802 1.010 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 2.076 -3.565 4.388 1.00 0.00 H new ATOM 0 HH2 TRP A 31 0.353 -4.927 3.279 1.00 0.00 H new ATOM 417 N HIS A 32 8.893 -2.885 0.249 1.00 0.00 N ATOM 418 CA HIS A 32 10.129 -2.114 0.177 1.00 0.00 C ATOM 419 C HIS A 32 9.833 -0.628 -0.002 1.00 0.00 C ATOM 420 O HIS A 32 8.952 -0.250 -0.772 1.00 0.00 O ATOM 421 CB HIS A 32 11.002 -2.615 -0.974 1.00 0.00 C ATOM 422 CG HIS A 32 11.764 -3.862 -0.649 1.00 0.00 C ATOM 423 ND1 HIS A 32 11.996 -4.864 -1.569 1.00 0.00 N ATOM 424 CD2 HIS A 32 12.351 -4.267 0.501 1.00 0.00 C ATOM 425 CE1 HIS A 32 12.690 -5.831 -0.997 1.00 0.00 C ATOM 426 NE2 HIS A 32 12.919 -5.494 0.259 1.00 0.00 N ATOM 0 H HIS A 32 8.407 -2.986 -0.642 1.00 0.00 H new ATOM 0 HA HIS A 32 10.667 -2.249 1.115 1.00 0.00 H new ATOM 0 HB2 HIS A 32 10.371 -2.801 -1.843 1.00 0.00 H new ATOM 0 HB3 HIS A 32 11.706 -1.831 -1.253 1.00 0.00 H new ATOM 0 HD2 HIS A 32 12.369 -3.726 1.436 1.00 0.00 H new ATOM 0 HE1 HIS A 32 13.015 -6.743 -1.475 1.00 0.00 H new ATOM 0 HE2 HIS A 32 13.434 -6.054 0.939 1.00 0.00 H new ATOM 434 N ASN A 33 10.576 0.209 0.716 1.00 0.00 N ATOM 435 CA ASN A 33 10.391 1.653 0.637 1.00 0.00 C ATOM 436 C ASN A 33 9.998 2.075 -0.776 1.00 0.00 C ATOM 437 O ASN A 33 9.249 3.034 -0.962 1.00 0.00 O ATOM 438 CB ASN A 33 11.673 2.376 1.059 1.00 0.00 C ATOM 439 CG ASN A 33 11.693 2.699 2.540 1.00 0.00 C ATOM 440 OD1 ASN A 33 11.565 1.810 3.383 1.00 0.00 O ATOM 441 ND2 ASN A 33 11.855 3.977 2.864 1.00 0.00 N ATOM 0 H ASN A 33 11.311 -0.088 1.358 1.00 0.00 H new ATOM 0 HA ASN A 33 9.585 1.929 1.317 1.00 0.00 H new ATOM 0 HB2 ASN A 33 12.535 1.755 0.814 1.00 0.00 H new ATOM 0 HB3 ASN A 33 11.772 3.299 0.487 1.00 0.00 H new ATOM 0 HD21 ASN A 33 11.877 4.256 3.845 1.00 0.00 H new ATOM 0 HD22 ASN A 33 11.957 4.680 2.132 1.00 0.00 H new ATOM 448 N ASP A 34 10.507 1.352 -1.766 1.00 0.00 N ATOM 449 CA ASP A 34 10.208 1.649 -3.162 1.00 0.00 C ATOM 450 C ASP A 34 9.012 0.835 -3.647 1.00 0.00 C ATOM 451 O ASP A 34 8.013 1.391 -4.104 1.00 0.00 O ATOM 452 CB ASP A 34 11.427 1.361 -4.040 1.00 0.00 C ATOM 453 CG ASP A 34 12.416 2.509 -4.052 1.00 0.00 C ATOM 454 OD1 ASP A 34 12.192 3.477 -4.808 1.00 0.00 O ATOM 455 OD2 ASP A 34 13.416 2.440 -3.306 1.00 0.00 O ATOM 0 H ASP A 34 11.129 0.555 -1.628 1.00 0.00 H new ATOM 0 HA ASP A 34 9.959 2.707 -3.237 1.00 0.00 H new ATOM 0 HB2 ASP A 34 11.925 0.460 -3.681 1.00 0.00 H new ATOM 0 HB3 ASP A 34 11.097 1.159 -5.059 1.00 0.00 H new ATOM 460 N CYS A 35 9.122 -0.486 -3.546 1.00 0.00 N ATOM 461 CA CYS A 35 8.052 -1.377 -3.976 1.00 0.00 C ATOM 462 C CYS A 35 6.704 -0.911 -3.433 1.00 0.00 C ATOM 463 O CYS A 35 5.729 -0.797 -4.176 1.00 0.00 O ATOM 464 CB CYS A 35 8.334 -2.807 -3.511 1.00 0.00 C ATOM 465 SG CYS A 35 9.817 -3.554 -4.260 1.00 0.00 S ATOM 0 H CYS A 35 9.942 -0.962 -3.170 1.00 0.00 H new ATOM 0 HA CYS A 35 8.012 -1.357 -5.065 1.00 0.00 H new ATOM 0 HB2 CYS A 35 8.447 -2.809 -2.427 1.00 0.00 H new ATOM 0 HB3 CYS A 35 7.470 -3.430 -3.743 1.00 0.00 H new ATOM 0 HG CYS A 35 10.507 -4.163 -3.342 1.00 0.00 H new ATOM 470 N PHE A 36 6.658 -0.642 -2.132 1.00 0.00 N ATOM 471 CA PHE A 36 5.431 -0.188 -1.489 1.00 0.00 C ATOM 472 C PHE A 36 4.716 0.849 -2.350 1.00 0.00 C ATOM 473 O PHE A 36 5.101 2.017 -2.380 1.00 0.00 O ATOM 474 CB PHE A 36 5.740 0.402 -0.111 1.00 0.00 C ATOM 475 CG PHE A 36 4.567 0.381 0.827 1.00 0.00 C ATOM 476 CD1 PHE A 36 3.798 -0.763 0.970 1.00 0.00 C ATOM 477 CD2 PHE A 36 4.234 1.504 1.566 1.00 0.00 C ATOM 478 CE1 PHE A 36 2.718 -0.784 1.832 1.00 0.00 C ATOM 479 CE2 PHE A 36 3.155 1.489 2.430 1.00 0.00 C ATOM 480 CZ PHE A 36 2.397 0.342 2.564 1.00 0.00 C ATOM 0 H PHE A 36 7.456 -0.731 -1.503 1.00 0.00 H new ATOM 0 HA PHE A 36 4.774 -1.049 -1.369 1.00 0.00 H new ATOM 0 HB2 PHE A 36 6.563 -0.154 0.337 1.00 0.00 H new ATOM 0 HB3 PHE A 36 6.079 1.431 -0.233 1.00 0.00 H new ATOM 0 HD1 PHE A 36 4.045 -1.648 0.402 1.00 0.00 H new ATOM 0 HD2 PHE A 36 4.825 2.403 1.466 1.00 0.00 H new ATOM 0 HE1 PHE A 36 2.125 -1.681 1.933 1.00 0.00 H new ATOM 0 HE2 PHE A 36 2.905 2.372 2.999 1.00 0.00 H new ATOM 0 HZ PHE A 36 1.555 0.326 3.240 1.00 0.00 H new ATOM 490 N ASN A 37 3.674 0.412 -3.049 1.00 0.00 N ATOM 491 CA ASN A 37 2.906 1.302 -3.913 1.00 0.00 C ATOM 492 C ASN A 37 1.456 0.840 -4.018 1.00 0.00 C ATOM 493 O ASN A 37 1.158 -0.345 -3.867 1.00 0.00 O ATOM 494 CB ASN A 37 3.535 1.364 -5.306 1.00 0.00 C ATOM 495 CG ASN A 37 4.943 1.928 -5.280 1.00 0.00 C ATOM 496 OD1 ASN A 37 5.163 3.057 -4.841 1.00 0.00 O ATOM 497 ND2 ASN A 37 5.904 1.142 -5.751 1.00 0.00 N ATOM 0 H ASN A 37 3.342 -0.552 -3.034 1.00 0.00 H new ATOM 0 HA ASN A 37 2.921 2.298 -3.471 1.00 0.00 H new ATOM 0 HB2 ASN A 37 3.555 0.363 -5.737 1.00 0.00 H new ATOM 0 HB3 ASN A 37 2.912 1.979 -5.956 1.00 0.00 H new ATOM 0 HD21 ASN A 37 6.871 1.467 -5.759 1.00 0.00 H new ATOM 0 HD22 ASN A 37 5.675 0.213 -6.105 1.00 0.00 H new ATOM 504 N CYS A 38 0.557 1.784 -4.278 1.00 0.00 N ATOM 505 CA CYS A 38 -0.862 1.475 -4.404 1.00 0.00 C ATOM 506 C CYS A 38 -1.080 0.285 -5.333 1.00 0.00 C ATOM 507 O CYS A 38 -0.178 -0.115 -6.070 1.00 0.00 O ATOM 508 CB CYS A 38 -1.626 2.692 -4.929 1.00 0.00 C ATOM 509 SG CYS A 38 -3.437 2.541 -4.811 1.00 0.00 S ATOM 0 H CYS A 38 0.787 2.770 -4.406 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.240 1.215 -3.415 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -1.309 3.574 -4.373 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -1.353 2.857 -5.971 1.00 0.00 H new ATOM 0 HG CYS A 38 -3.960 3.717 -4.629 1.00 0.00 H new ATOM 514 N LYS A 39 -2.283 -0.278 -5.293 1.00 0.00 N ATOM 515 CA LYS A 39 -2.621 -1.422 -6.132 1.00 0.00 C ATOM 516 C LYS A 39 -3.522 -1.000 -7.289 1.00 0.00 C ATOM 517 O LYS A 39 -3.903 -1.821 -8.124 1.00 0.00 O ATOM 518 CB LYS A 39 -3.315 -2.503 -5.300 1.00 0.00 C ATOM 519 CG LYS A 39 -3.363 -3.859 -5.984 1.00 0.00 C ATOM 520 CD LYS A 39 -2.081 -4.643 -5.758 1.00 0.00 C ATOM 521 CE LYS A 39 -1.123 -4.492 -6.930 1.00 0.00 C ATOM 522 NZ LYS A 39 0.300 -4.551 -6.493 1.00 0.00 N ATOM 0 H LYS A 39 -3.041 0.039 -4.688 1.00 0.00 H new ATOM 0 HA LYS A 39 -1.696 -1.826 -6.543 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -2.797 -2.604 -4.346 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -4.332 -2.181 -5.077 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -4.211 -4.429 -5.605 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -3.524 -3.723 -7.053 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -1.598 -4.297 -4.844 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -2.318 -5.697 -5.614 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -1.313 -5.281 -7.658 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -1.310 -3.543 -7.432 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 0.922 -4.444 -7.320 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 0.488 -3.783 -5.817 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 0.485 -5.467 -6.036 1.00 0.00 H new ATOM 536 N LYS A 40 -3.858 0.285 -7.334 1.00 0.00 N ATOM 537 CA LYS A 40 -4.711 0.817 -8.390 1.00 0.00 C ATOM 538 C LYS A 40 -3.967 1.862 -9.215 1.00 0.00 C ATOM 539 O LYS A 40 -4.051 1.873 -10.443 1.00 0.00 O ATOM 540 CB LYS A 40 -5.977 1.431 -7.789 1.00 0.00 C ATOM 541 CG LYS A 40 -7.164 1.426 -8.737 1.00 0.00 C ATOM 542 CD LYS A 40 -8.281 2.327 -8.237 1.00 0.00 C ATOM 543 CE LYS A 40 -9.136 1.629 -7.191 1.00 0.00 C ATOM 544 NZ LYS A 40 -9.932 0.516 -7.779 1.00 0.00 N ATOM 0 H LYS A 40 -3.552 0.978 -6.651 1.00 0.00 H new ATOM 0 HA LYS A 40 -4.991 -0.006 -9.047 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -6.242 0.883 -6.885 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -5.766 2.458 -7.490 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -6.843 1.757 -9.725 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -7.538 0.408 -8.848 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -7.854 3.235 -7.812 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -8.907 2.631 -9.076 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -8.496 1.239 -6.400 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -9.808 2.352 -6.730 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -10.739 0.301 -7.159 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -10.281 0.797 -8.717 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -9.332 -0.329 -7.871 1.00 0.00 H new ATOM 558 N CYS A 41 -3.239 2.739 -8.532 1.00 0.00 N ATOM 559 CA CYS A 41 -2.480 3.789 -9.201 1.00 0.00 C ATOM 560 C CYS A 41 -0.981 3.594 -8.990 1.00 0.00 C ATOM 561 O CYS A 41 -0.165 4.337 -9.536 1.00 0.00 O ATOM 562 CB CYS A 41 -2.905 5.164 -8.684 1.00 0.00 C ATOM 563 SG CYS A 41 -2.607 5.413 -6.904 1.00 0.00 S ATOM 0 H CYS A 41 -3.159 2.743 -7.515 1.00 0.00 H new ATOM 0 HA CYS A 41 -2.690 3.730 -10.269 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -2.369 5.932 -9.242 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -3.967 5.305 -8.887 1.00 0.00 H new ATOM 0 HG CYS A 41 -3.071 4.397 -6.240 1.00 0.00 H new ATOM 568 N SER A 42 -0.626 2.591 -8.194 1.00 0.00 N ATOM 569 CA SER A 42 0.774 2.300 -7.907 1.00 0.00 C ATOM 570 C SER A 42 1.482 3.533 -7.353 1.00 0.00 C ATOM 571 O SER A 42 2.684 3.713 -7.548 1.00 0.00 O ATOM 572 CB SER A 42 1.485 1.815 -9.172 1.00 0.00 C ATOM 573 OG SER A 42 1.239 0.439 -9.400 1.00 0.00 O ATOM 0 H SER A 42 -1.289 1.966 -7.736 1.00 0.00 H new ATOM 0 HA SER A 42 0.810 1.513 -7.154 1.00 0.00 H new ATOM 0 HB2 SER A 42 1.144 2.395 -10.029 1.00 0.00 H new ATOM 0 HB3 SER A 42 2.558 1.985 -9.078 1.00 0.00 H new ATOM 0 HG SER A 42 1.703 0.154 -10.215 1.00 0.00 H new ATOM 579 N LEU A 43 0.727 4.379 -6.660 1.00 0.00 N ATOM 580 CA LEU A 43 1.281 5.595 -6.076 1.00 0.00 C ATOM 581 C LEU A 43 2.151 5.271 -4.866 1.00 0.00 C ATOM 582 O LEU A 43 1.964 4.246 -4.211 1.00 0.00 O ATOM 583 CB LEU A 43 0.154 6.547 -5.668 1.00 0.00 C ATOM 584 CG LEU A 43 0.563 7.738 -4.800 1.00 0.00 C ATOM 585 CD1 LEU A 43 1.414 8.713 -5.599 1.00 0.00 C ATOM 586 CD2 LEU A 43 -0.667 8.436 -4.239 1.00 0.00 C ATOM 0 H LEU A 43 -0.270 4.245 -6.489 1.00 0.00 H new ATOM 0 HA LEU A 43 1.904 6.079 -6.828 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -0.318 6.928 -6.573 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -0.602 5.974 -5.131 1.00 0.00 H new ATOM 0 HG LEU A 43 1.158 7.368 -3.965 1.00 0.00 H new ATOM 0 HD11 LEU A 43 1.696 9.554 -4.965 1.00 0.00 H new ATOM 0 HD12 LEU A 43 2.313 8.207 -5.951 1.00 0.00 H new ATOM 0 HD13 LEU A 43 0.844 9.078 -6.454 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -0.357 9.281 -3.624 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -1.289 8.793 -5.060 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -1.238 7.734 -3.631 1.00 0.00 H new ATOM 598 N SER A 44 3.103 6.153 -4.575 1.00 0.00 N ATOM 599 CA SER A 44 4.004 5.960 -3.445 1.00 0.00 C ATOM 600 C SER A 44 3.237 5.995 -2.127 1.00 0.00 C ATOM 601 O SER A 44 2.695 7.031 -1.737 1.00 0.00 O ATOM 602 CB SER A 44 5.092 7.035 -3.444 1.00 0.00 C ATOM 603 OG SER A 44 5.960 6.881 -2.334 1.00 0.00 O ATOM 0 H SER A 44 3.270 7.008 -5.106 1.00 0.00 H new ATOM 0 HA SER A 44 4.471 4.981 -3.547 1.00 0.00 H new ATOM 0 HB2 SER A 44 5.666 6.977 -4.369 1.00 0.00 H new ATOM 0 HB3 SER A 44 4.632 8.023 -3.416 1.00 0.00 H new ATOM 0 HG SER A 44 6.647 7.579 -2.357 1.00 0.00 H new ATOM 609 N LEU A 45 3.195 4.857 -1.443 1.00 0.00 N ATOM 610 CA LEU A 45 2.494 4.755 -0.168 1.00 0.00 C ATOM 611 C LEU A 45 3.457 4.952 0.999 1.00 0.00 C ATOM 612 O LEU A 45 3.076 5.464 2.052 1.00 0.00 O ATOM 613 CB LEU A 45 1.803 3.395 -0.049 1.00 0.00 C ATOM 614 CG LEU A 45 0.541 3.208 -0.892 1.00 0.00 C ATOM 615 CD1 LEU A 45 0.142 1.741 -0.938 1.00 0.00 C ATOM 616 CD2 LEU A 45 -0.597 4.056 -0.344 1.00 0.00 C ATOM 0 H LEU A 45 3.638 3.991 -1.750 1.00 0.00 H new ATOM 0 HA LEU A 45 1.741 5.542 -0.132 1.00 0.00 H new ATOM 0 HB2 LEU A 45 2.519 2.621 -0.326 1.00 0.00 H new ATOM 0 HB3 LEU A 45 1.545 3.231 0.997 1.00 0.00 H new ATOM 0 HG LEU A 45 0.755 3.537 -1.909 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -0.758 1.628 -1.542 1.00 0.00 H new ATOM 0 HD12 LEU A 45 0.951 1.158 -1.378 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -0.053 1.385 0.074 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -1.487 3.910 -0.956 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -0.810 3.759 0.683 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -0.310 5.107 -0.365 1.00 0.00 H new ATOM 628 N VAL A 46 4.707 4.545 0.804 1.00 0.00 N ATOM 629 CA VAL A 46 5.725 4.680 1.838 1.00 0.00 C ATOM 630 C VAL A 46 5.664 6.054 2.494 1.00 0.00 C ATOM 631 O VAL A 46 6.030 7.060 1.888 1.00 0.00 O ATOM 632 CB VAL A 46 7.139 4.459 1.267 1.00 0.00 C ATOM 633 CG1 VAL A 46 7.353 5.313 0.027 1.00 0.00 C ATOM 634 CG2 VAL A 46 8.192 4.761 2.321 1.00 0.00 C ATOM 0 H VAL A 46 5.039 4.119 -0.061 1.00 0.00 H new ATOM 0 HA VAL A 46 5.519 3.914 2.586 1.00 0.00 H new ATOM 0 HB VAL A 46 7.237 3.412 0.979 1.00 0.00 H new ATOM 0 HG11 VAL A 46 8.357 5.144 -0.362 1.00 0.00 H new ATOM 0 HG12 VAL A 46 6.619 5.043 -0.732 1.00 0.00 H new ATOM 0 HG13 VAL A 46 7.237 6.365 0.286 1.00 0.00 H new ATOM 0 HG21 VAL A 46 9.185 4.600 1.900 1.00 0.00 H new ATOM 0 HG22 VAL A 46 8.098 5.798 2.642 1.00 0.00 H new ATOM 0 HG23 VAL A 46 8.049 4.102 3.177 1.00 0.00 H new ATOM 644 N GLY A 47 5.198 6.090 3.739 1.00 0.00 N ATOM 645 CA GLY A 47 5.096 7.346 4.458 1.00 0.00 C ATOM 646 C GLY A 47 3.737 7.998 4.298 1.00 0.00 C ATOM 647 O GLY A 47 3.629 9.224 4.268 1.00 0.00 O ATOM 0 H GLY A 47 4.889 5.271 4.262 1.00 0.00 H new ATOM 0 HA2 GLY A 47 5.289 7.172 5.516 1.00 0.00 H new ATOM 0 HA3 GLY A 47 5.867 8.029 4.101 1.00 0.00 H new ATOM 651 N ARG A 48 2.698 7.177 4.193 1.00 0.00 N ATOM 652 CA ARG A 48 1.339 7.681 4.032 1.00 0.00 C ATOM 653 C ARG A 48 0.339 6.790 4.763 1.00 0.00 C ATOM 654 O ARG A 48 0.690 5.718 5.255 1.00 0.00 O ATOM 655 CB ARG A 48 0.976 7.764 2.549 1.00 0.00 C ATOM 656 CG ARG A 48 2.040 8.437 1.698 1.00 0.00 C ATOM 657 CD ARG A 48 1.505 8.802 0.322 1.00 0.00 C ATOM 658 NE ARG A 48 2.463 9.594 -0.445 1.00 0.00 N ATOM 659 CZ ARG A 48 2.566 10.915 -0.352 1.00 0.00 C ATOM 660 NH1 ARG A 48 1.774 11.588 0.472 1.00 0.00 N ATOM 661 NH2 ARG A 48 3.462 11.566 -1.083 1.00 0.00 N ATOM 0 H ARG A 48 2.771 6.160 4.216 1.00 0.00 H new ATOM 0 HA ARG A 48 1.294 8.680 4.466 1.00 0.00 H new ATOM 0 HB2 ARG A 48 0.802 6.757 2.169 1.00 0.00 H new ATOM 0 HB3 ARG A 48 0.039 8.311 2.443 1.00 0.00 H new ATOM 0 HG2 ARG A 48 2.395 9.336 2.202 1.00 0.00 H new ATOM 0 HG3 ARG A 48 2.897 7.772 1.592 1.00 0.00 H new ATOM 0 HD2 ARG A 48 1.265 7.891 -0.227 1.00 0.00 H new ATOM 0 HD3 ARG A 48 0.576 9.362 0.431 1.00 0.00 H new ATOM 0 HE ARG A 48 3.087 9.106 -1.087 1.00 0.00 H new ATOM 0 HH11 ARG A 48 1.084 11.091 1.036 1.00 0.00 H new ATOM 0 HH12 ARG A 48 1.855 12.602 0.542 1.00 0.00 H new ATOM 0 HH21 ARG A 48 4.073 11.052 -1.718 1.00 0.00 H new ATOM 0 HH22 ARG A 48 3.540 12.580 -1.010 1.00 0.00 H new ATOM 675 N GLY A 49 -0.910 7.242 4.830 1.00 0.00 N ATOM 676 CA GLY A 49 -1.942 6.474 5.502 1.00 0.00 C ATOM 677 C GLY A 49 -2.504 5.369 4.629 1.00 0.00 C ATOM 678 O GLY A 49 -3.719 5.192 4.545 1.00 0.00 O ATOM 0 H GLY A 49 -1.225 8.126 4.431 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -1.532 6.039 6.413 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -2.750 7.141 5.803 1.00 0.00 H new ATOM 682 N PHE A 50 -1.618 4.624 3.976 1.00 0.00 N ATOM 683 CA PHE A 50 -2.033 3.533 3.103 1.00 0.00 C ATOM 684 C PHE A 50 -3.096 2.670 3.778 1.00 0.00 C ATOM 685 O PHE A 50 -3.107 2.523 5.001 1.00 0.00 O ATOM 686 CB PHE A 50 -0.827 2.671 2.721 1.00 0.00 C ATOM 687 CG PHE A 50 -0.175 1.999 3.896 1.00 0.00 C ATOM 688 CD1 PHE A 50 0.804 2.652 4.628 1.00 0.00 C ATOM 689 CD2 PHE A 50 -0.539 0.715 4.267 1.00 0.00 C ATOM 690 CE1 PHE A 50 1.406 2.037 5.709 1.00 0.00 C ATOM 691 CE2 PHE A 50 0.060 0.095 5.348 1.00 0.00 C ATOM 692 CZ PHE A 50 1.034 0.757 6.069 1.00 0.00 C ATOM 0 H PHE A 50 -0.608 4.756 4.035 1.00 0.00 H new ATOM 0 HA PHE A 50 -2.462 3.967 2.200 1.00 0.00 H new ATOM 0 HB2 PHE A 50 -1.145 1.910 2.008 1.00 0.00 H new ATOM 0 HB3 PHE A 50 -0.090 3.295 2.214 1.00 0.00 H new ATOM 0 HD1 PHE A 50 1.100 3.653 4.350 1.00 0.00 H new ATOM 0 HD2 PHE A 50 -1.299 0.192 3.706 1.00 0.00 H new ATOM 0 HE1 PHE A 50 2.167 2.557 6.272 1.00 0.00 H new ATOM 0 HE2 PHE A 50 -0.234 -0.906 5.628 1.00 0.00 H new ATOM 0 HZ PHE A 50 1.504 0.274 6.913 1.00 0.00 H new ATOM 702 N LEU A 51 -3.987 2.103 2.973 1.00 0.00 N ATOM 703 CA LEU A 51 -5.055 1.255 3.491 1.00 0.00 C ATOM 704 C LEU A 51 -4.692 -0.220 3.359 1.00 0.00 C ATOM 705 O LEU A 51 -3.586 -0.564 2.939 1.00 0.00 O ATOM 706 CB LEU A 51 -6.363 1.538 2.749 1.00 0.00 C ATOM 707 CG LEU A 51 -6.873 2.979 2.812 1.00 0.00 C ATOM 708 CD1 LEU A 51 -6.346 3.784 1.635 1.00 0.00 C ATOM 709 CD2 LEU A 51 -8.394 3.005 2.841 1.00 0.00 C ATOM 0 H LEU A 51 -3.991 2.215 1.959 1.00 0.00 H new ATOM 0 HA LEU A 51 -5.187 1.485 4.548 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -6.229 1.267 1.702 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -7.135 0.883 3.152 1.00 0.00 H new ATOM 0 HG LEU A 51 -6.504 3.435 3.731 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -6.719 4.806 1.697 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -5.256 3.794 1.660 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -6.684 3.330 0.703 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -8.739 4.038 2.886 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -8.783 2.531 1.940 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -8.750 2.465 3.718 1.00 0.00 H new ATOM 721 N THR A 52 -5.631 -1.090 3.719 1.00 0.00 N ATOM 722 CA THR A 52 -5.410 -2.529 3.640 1.00 0.00 C ATOM 723 C THR A 52 -6.602 -3.234 3.004 1.00 0.00 C ATOM 724 O THR A 52 -7.606 -3.493 3.666 1.00 0.00 O ATOM 725 CB THR A 52 -5.153 -3.134 5.033 1.00 0.00 C ATOM 726 OG1 THR A 52 -6.149 -2.680 5.956 1.00 0.00 O ATOM 727 CG2 THR A 52 -3.771 -2.754 5.543 1.00 0.00 C ATOM 0 H THR A 52 -6.552 -0.823 4.068 1.00 0.00 H new ATOM 0 HA THR A 52 -4.528 -2.680 3.018 1.00 0.00 H new ATOM 0 HB THR A 52 -5.205 -4.219 4.948 1.00 0.00 H new ATOM 0 HG1 THR A 52 -7.035 -2.757 5.545 1.00 0.00 H new ATOM 0 HG21 THR A 52 -3.613 -3.193 6.528 1.00 0.00 H new ATOM 0 HG22 THR A 52 -3.014 -3.127 4.854 1.00 0.00 H new ATOM 0 HG23 THR A 52 -3.695 -1.669 5.613 1.00 0.00 H new ATOM 735 N GLU A 53 -6.483 -3.541 1.716 1.00 0.00 N ATOM 736 CA GLU A 53 -7.553 -4.217 0.991 1.00 0.00 C ATOM 737 C GLU A 53 -7.524 -5.719 1.254 1.00 0.00 C ATOM 738 O GLU A 53 -6.538 -6.252 1.764 1.00 0.00 O ATOM 739 CB GLU A 53 -7.430 -3.948 -0.511 1.00 0.00 C ATOM 740 CG GLU A 53 -8.765 -3.928 -1.237 1.00 0.00 C ATOM 741 CD GLU A 53 -8.610 -3.779 -2.738 1.00 0.00 C ATOM 742 OE1 GLU A 53 -8.060 -4.702 -3.373 1.00 0.00 O ATOM 743 OE2 GLU A 53 -9.041 -2.738 -3.277 1.00 0.00 O ATOM 0 H GLU A 53 -5.658 -3.333 1.154 1.00 0.00 H new ATOM 0 HA GLU A 53 -8.505 -3.822 1.347 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -6.930 -2.991 -0.660 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -6.794 -4.713 -0.958 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -9.306 -4.849 -1.021 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -9.370 -3.106 -0.855 1.00 0.00 H new ATOM 750 N ARG A 54 -8.612 -6.397 0.903 1.00 0.00 N ATOM 751 CA ARG A 54 -8.713 -7.837 1.103 1.00 0.00 C ATOM 752 C ARG A 54 -7.339 -8.496 1.015 1.00 0.00 C ATOM 753 O ARG A 54 -6.774 -8.913 2.026 1.00 0.00 O ATOM 754 CB ARG A 54 -9.653 -8.453 0.064 1.00 0.00 C ATOM 755 CG ARG A 54 -11.119 -8.130 0.303 1.00 0.00 C ATOM 756 CD ARG A 54 -11.592 -6.994 -0.591 1.00 0.00 C ATOM 757 NE ARG A 54 -12.860 -6.431 -0.135 1.00 0.00 N ATOM 758 CZ ARG A 54 -12.953 -5.495 0.802 1.00 0.00 C ATOM 759 NH1 ARG A 54 -11.859 -5.019 1.380 1.00 0.00 N ATOM 760 NH2 ARG A 54 -14.143 -5.032 1.163 1.00 0.00 N ATOM 0 H ARG A 54 -9.436 -5.972 0.479 1.00 0.00 H new ATOM 0 HA ARG A 54 -9.118 -8.013 2.100 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -9.368 -8.099 -0.927 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -9.523 -9.535 0.065 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -11.723 -9.018 0.116 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -11.267 -7.858 1.348 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -10.835 -6.211 -0.613 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -11.703 -7.359 -1.612 1.00 0.00 H new ATOM 0 HE ARG A 54 -13.721 -6.776 -0.559 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -10.942 -5.372 1.105 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -11.934 -4.300 2.100 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -14.987 -5.395 0.721 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -14.213 -4.313 1.883 1.00 0.00 H new ATOM 774 N ASP A 55 -6.809 -8.586 -0.200 1.00 0.00 N ATOM 775 CA ASP A 55 -5.502 -9.193 -0.420 1.00 0.00 C ATOM 776 C ASP A 55 -4.569 -8.227 -1.143 1.00 0.00 C ATOM 777 O ASP A 55 -3.659 -8.645 -1.860 1.00 0.00 O ATOM 778 CB ASP A 55 -5.644 -10.484 -1.228 1.00 0.00 C ATOM 779 CG ASP A 55 -6.263 -11.607 -0.420 1.00 0.00 C ATOM 780 OD1 ASP A 55 -5.644 -12.030 0.579 1.00 0.00 O ATOM 781 OD2 ASP A 55 -7.367 -12.063 -0.786 1.00 0.00 O ATOM 0 H ASP A 55 -7.264 -8.246 -1.047 1.00 0.00 H new ATOM 0 HA ASP A 55 -5.070 -9.428 0.553 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -6.258 -10.293 -2.108 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -4.662 -10.796 -1.585 1.00 0.00 H new ATOM 786 N ASP A 56 -4.801 -6.933 -0.951 1.00 0.00 N ATOM 787 CA ASP A 56 -3.982 -5.906 -1.585 1.00 0.00 C ATOM 788 C ASP A 56 -4.068 -4.591 -0.817 1.00 0.00 C ATOM 789 O ASP A 56 -4.901 -4.437 0.077 1.00 0.00 O ATOM 790 CB ASP A 56 -4.421 -5.695 -3.034 1.00 0.00 C ATOM 791 CG ASP A 56 -4.039 -6.856 -3.930 1.00 0.00 C ATOM 792 OD1 ASP A 56 -2.881 -7.316 -3.845 1.00 0.00 O ATOM 793 OD2 ASP A 56 -4.898 -7.306 -4.717 1.00 0.00 O ATOM 0 H ASP A 56 -5.550 -6.570 -0.361 1.00 0.00 H new ATOM 0 HA ASP A 56 -2.946 -6.245 -1.574 1.00 0.00 H new ATOM 0 HB2 ASP A 56 -5.502 -5.555 -3.066 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -3.970 -4.780 -3.418 1.00 0.00 H new ATOM 798 N ILE A 57 -3.203 -3.647 -1.171 1.00 0.00 N ATOM 799 CA ILE A 57 -3.182 -2.346 -0.515 1.00 0.00 C ATOM 800 C ILE A 57 -3.664 -1.248 -1.457 1.00 0.00 C ATOM 801 O ILE A 57 -3.714 -1.435 -2.673 1.00 0.00 O ATOM 802 CB ILE A 57 -1.771 -1.991 -0.011 1.00 0.00 C ATOM 803 CG1 ILE A 57 -0.732 -2.276 -1.097 1.00 0.00 C ATOM 804 CG2 ILE A 57 -1.449 -2.771 1.255 1.00 0.00 C ATOM 805 CD1 ILE A 57 0.649 -1.757 -0.764 1.00 0.00 C ATOM 0 H ILE A 57 -2.507 -3.759 -1.909 1.00 0.00 H new ATOM 0 HA ILE A 57 -3.857 -2.413 0.338 1.00 0.00 H new ATOM 0 HB ILE A 57 -1.742 -0.927 0.224 1.00 0.00 H new ATOM 0 HG12 ILE A 57 -0.677 -3.352 -1.262 1.00 0.00 H new ATOM 0 HG13 ILE A 57 -1.064 -1.827 -2.033 1.00 0.00 H new ATOM 0 HG21 ILE A 57 -0.448 -2.509 1.599 1.00 0.00 H new ATOM 0 HG22 ILE A 57 -2.175 -2.524 2.029 1.00 0.00 H new ATOM 0 HG23 ILE A 57 -1.492 -3.840 1.045 1.00 0.00 H new ATOM 0 HD11 ILE A 57 1.333 -1.995 -1.578 1.00 0.00 H new ATOM 0 HD12 ILE A 57 0.609 -0.676 -0.628 1.00 0.00 H new ATOM 0 HD13 ILE A 57 1.002 -2.225 0.155 1.00 0.00 H new ATOM 817 N LEU A 58 -4.018 -0.100 -0.888 1.00 0.00 N ATOM 818 CA LEU A 58 -4.494 1.030 -1.677 1.00 0.00 C ATOM 819 C LEU A 58 -4.166 2.351 -0.988 1.00 0.00 C ATOM 820 O LEU A 58 -3.929 2.392 0.219 1.00 0.00 O ATOM 821 CB LEU A 58 -6.003 0.920 -1.902 1.00 0.00 C ATOM 822 CG LEU A 58 -6.497 -0.393 -2.510 1.00 0.00 C ATOM 823 CD1 LEU A 58 -7.948 -0.644 -2.131 1.00 0.00 C ATOM 824 CD2 LEU A 58 -6.334 -0.375 -4.023 1.00 0.00 C ATOM 0 H LEU A 58 -3.984 0.072 0.117 1.00 0.00 H new ATOM 0 HA LEU A 58 -3.986 1.008 -2.641 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -6.504 1.065 -0.945 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -6.314 1.738 -2.552 1.00 0.00 H new ATOM 0 HG LEU A 58 -5.893 -1.207 -2.109 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -8.282 -1.583 -2.573 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -8.036 -0.702 -1.046 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -8.567 0.172 -2.502 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -6.691 -1.317 -4.439 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -6.913 0.448 -4.442 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -5.282 -0.243 -4.274 1.00 0.00 H new ATOM 836 N CYS A 59 -4.157 3.430 -1.764 1.00 0.00 N ATOM 837 CA CYS A 59 -3.860 4.754 -1.230 1.00 0.00 C ATOM 838 C CYS A 59 -5.143 5.483 -0.840 1.00 0.00 C ATOM 839 O CYS A 59 -6.223 5.215 -1.367 1.00 0.00 O ATOM 840 CB CYS A 59 -3.083 5.579 -2.257 1.00 0.00 C ATOM 841 SG CYS A 59 -4.092 6.164 -3.657 1.00 0.00 S ATOM 0 H CYS A 59 -4.352 3.413 -2.765 1.00 0.00 H new ATOM 0 HA CYS A 59 -3.248 4.629 -0.337 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -2.641 6.441 -1.756 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -2.260 4.978 -2.642 1.00 0.00 H new ATOM 0 HG CYS A 59 -3.500 5.863 -4.774 1.00 0.00 H new ATOM 846 N PRO A 60 -5.023 6.428 0.104 1.00 0.00 N ATOM 847 CA PRO A 60 -6.161 7.216 0.585 1.00 0.00 C ATOM 848 C PRO A 60 -6.999 7.781 -0.558 1.00 0.00 C ATOM 849 O PRO A 60 -8.203 7.992 -0.411 1.00 0.00 O ATOM 850 CB PRO A 60 -5.501 8.349 1.374 1.00 0.00 C ATOM 851 CG PRO A 60 -4.192 7.791 1.815 1.00 0.00 C ATOM 852 CD PRO A 60 -3.766 6.800 0.775 1.00 0.00 C ATOM 0 HA PRO A 60 -6.853 6.614 1.175 1.00 0.00 H new ATOM 0 HB2 PRO A 60 -5.365 9.236 0.755 1.00 0.00 H new ATOM 0 HB3 PRO A 60 -6.112 8.646 2.226 1.00 0.00 H new ATOM 0 HG2 PRO A 60 -3.451 8.583 1.920 1.00 0.00 H new ATOM 0 HG3 PRO A 60 -4.286 7.311 2.789 1.00 0.00 H new ATOM 0 HD2 PRO A 60 -3.054 7.237 0.075 1.00 0.00 H new ATOM 0 HD3 PRO A 60 -3.281 5.933 1.224 1.00 0.00 H new ATOM 860 N ASP A 61 -6.355 8.022 -1.694 1.00 0.00 N ATOM 861 CA ASP A 61 -7.041 8.561 -2.862 1.00 0.00 C ATOM 862 C ASP A 61 -7.921 7.499 -3.514 1.00 0.00 C ATOM 863 O ASP A 61 -9.010 7.795 -4.007 1.00 0.00 O ATOM 864 CB ASP A 61 -6.027 9.093 -3.876 1.00 0.00 C ATOM 865 CG ASP A 61 -6.664 9.998 -4.913 1.00 0.00 C ATOM 866 OD1 ASP A 61 -6.860 11.195 -4.616 1.00 0.00 O ATOM 867 OD2 ASP A 61 -6.966 9.508 -6.021 1.00 0.00 O ATOM 0 H ASP A 61 -5.359 7.853 -1.831 1.00 0.00 H new ATOM 0 HA ASP A 61 -7.677 9.382 -2.531 1.00 0.00 H new ATOM 0 HB2 ASP A 61 -5.246 9.642 -3.350 1.00 0.00 H new ATOM 0 HB3 ASP A 61 -5.545 8.254 -4.378 1.00 0.00 H new ATOM 872 N CYS A 62 -7.441 6.260 -3.514 1.00 0.00 N ATOM 873 CA CYS A 62 -8.182 5.152 -4.107 1.00 0.00 C ATOM 874 C CYS A 62 -9.151 4.544 -3.097 1.00 0.00 C ATOM 875 O CYS A 62 -10.251 4.123 -3.452 1.00 0.00 O ATOM 876 CB CYS A 62 -7.216 4.079 -4.614 1.00 0.00 C ATOM 877 SG CYS A 62 -6.276 4.566 -6.096 1.00 0.00 S ATOM 0 H CYS A 62 -6.542 5.997 -3.110 1.00 0.00 H new ATOM 0 HA CYS A 62 -8.757 5.540 -4.948 1.00 0.00 H new ATOM 0 HB2 CYS A 62 -6.515 3.831 -3.817 1.00 0.00 H new ATOM 0 HB3 CYS A 62 -7.780 3.173 -4.836 1.00 0.00 H new ATOM 0 HG CYS A 62 -5.238 5.264 -5.742 1.00 0.00 H new ATOM 882 N GLY A 63 -8.733 4.503 -1.835 1.00 0.00 N ATOM 883 CA GLY A 63 -9.575 3.945 -0.793 1.00 0.00 C ATOM 884 C GLY A 63 -10.766 4.828 -0.475 1.00 0.00 C ATOM 885 O GLY A 63 -11.856 4.333 -0.186 1.00 0.00 O ATOM 0 H GLY A 63 -7.827 4.846 -1.516 1.00 0.00 H new ATOM 0 HA2 GLY A 63 -9.928 2.962 -1.103 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -8.982 3.800 0.110 1.00 0.00 H new