USER MOD reduce.3.24.130724 H: found=0, std=0, add=381, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 383 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 Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 CYS SG : rot -12:sc= 0.432 USER MOD Single : A 35 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 GLN : amide:sc= -0.12 X(o=-0.12,f=-0.12) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 44 GLN : amide:sc= 0 X(o=0,f=-0.47) USER MOD Single : A 48 ASN : amide:sc= 0 X(o=0,f=-0.16) USER MOD Single : A 68 CYS SG : rot 180:sc= 0 USER MOD Single : A 72 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 73 THR OG1 : rot 65:sc= 0.29 USER MOD Single : A 75 ASN : amide:sc= -0.496 X(o=-0.5,f=-0.34) USER MOD Single : A 76 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 77 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 274 N ILE A 19 9.535 7.620 7.362 1.00 0.00 N ATOM 275 CA ILE A 19 10.023 6.238 7.318 1.00 0.00 C ATOM 276 C ILE A 19 8.860 5.239 7.390 1.00 0.00 C ATOM 277 O ILE A 19 8.937 4.205 6.738 1.00 0.00 O ATOM 278 CB ILE A 19 11.112 5.991 8.391 1.00 0.00 C ATOM 279 CG1 ILE A 19 12.340 6.909 8.167 1.00 0.00 C ATOM 280 CG2 ILE A 19 11.593 4.532 8.376 1.00 0.00 C ATOM 281 CD1 ILE A 19 12.354 8.127 9.094 1.00 0.00 C ATOM 0 HA ILE A 19 10.507 6.073 6.356 1.00 0.00 H new ATOM 0 HB ILE A 19 10.654 6.216 9.354 1.00 0.00 H new ATOM 0 HG12 ILE A 19 13.251 6.331 8.322 1.00 0.00 H new ATOM 0 HG13 ILE A 19 12.349 7.248 7.131 1.00 0.00 H new ATOM 0 HG21 ILE A 19 12.357 4.393 9.141 1.00 0.00 H new ATOM 0 HG22 ILE A 19 10.752 3.869 8.579 1.00 0.00 H new ATOM 0 HG23 ILE A 19 12.012 4.297 7.398 1.00 0.00 H new ATOM 0 HD11 ILE A 19 13.238 8.730 8.889 1.00 0.00 H new ATOM 0 HD12 ILE A 19 11.459 8.725 8.923 1.00 0.00 H new ATOM 0 HD13 ILE A 19 12.375 7.794 10.132 1.00 0.00 H new ATOM 293 N GLU A 20 7.746 5.546 8.065 1.00 0.00 N ATOM 294 CA GLU A 20 6.521 4.719 8.019 1.00 0.00 C ATOM 295 C GLU A 20 6.045 4.438 6.580 1.00 0.00 C ATOM 296 O GLU A 20 5.688 3.304 6.250 1.00 0.00 O ATOM 297 CB GLU A 20 5.386 5.386 8.817 1.00 0.00 C ATOM 298 CG GLU A 20 5.500 5.116 10.323 1.00 0.00 C ATOM 299 CD GLU A 20 4.394 5.813 11.150 1.00 0.00 C ATOM 300 OE1 GLU A 20 3.267 6.035 10.644 1.00 0.00 O ATOM 301 OE2 GLU A 20 4.639 6.118 12.344 1.00 0.00 O ATOM 0 H GLU A 20 7.662 6.371 8.659 1.00 0.00 H new ATOM 0 HA GLU A 20 6.778 3.762 8.473 1.00 0.00 H new ATOM 0 HB2 GLU A 20 5.403 6.461 8.640 1.00 0.00 H new ATOM 0 HB3 GLU A 20 4.426 5.019 8.455 1.00 0.00 H new ATOM 0 HG2 GLU A 20 5.453 4.041 10.498 1.00 0.00 H new ATOM 0 HG3 GLU A 20 6.475 5.454 10.674 1.00 0.00 H new ATOM 308 N ALA A 21 6.076 5.452 5.708 1.00 0.00 N ATOM 309 CA ALA A 21 5.725 5.317 4.296 1.00 0.00 C ATOM 310 C ALA A 21 6.735 4.456 3.509 1.00 0.00 C ATOM 311 O ALA A 21 6.340 3.542 2.779 1.00 0.00 O ATOM 312 CB ALA A 21 5.583 6.721 3.693 1.00 0.00 C ATOM 0 H ALA A 21 6.349 6.399 5.969 1.00 0.00 H new ATOM 0 HA ALA A 21 4.776 4.786 4.221 1.00 0.00 H new ATOM 0 HB1 ALA A 21 5.321 6.639 2.638 1.00 0.00 H new ATOM 0 HB2 ALA A 21 4.800 7.266 4.220 1.00 0.00 H new ATOM 0 HB3 ALA A 21 6.527 7.257 3.792 1.00 0.00 H new ATOM 318 N LYS A 22 8.039 4.727 3.662 1.00 0.00 N ATOM 319 CA LYS A 22 9.119 3.973 2.997 1.00 0.00 C ATOM 320 C LYS A 22 9.227 2.518 3.471 1.00 0.00 C ATOM 321 O LYS A 22 9.485 1.625 2.667 1.00 0.00 O ATOM 322 CB LYS A 22 10.457 4.715 3.153 1.00 0.00 C ATOM 323 CG LYS A 22 10.469 6.002 2.313 1.00 0.00 C ATOM 324 CD LYS A 22 11.848 6.670 2.325 1.00 0.00 C ATOM 325 CE LYS A 22 11.856 7.857 1.352 1.00 0.00 C ATOM 326 NZ LYS A 22 13.206 8.466 1.238 1.00 0.00 N ATOM 0 H LYS A 22 8.380 5.483 4.256 1.00 0.00 H new ATOM 0 HA LYS A 22 8.863 3.918 1.939 1.00 0.00 H new ATOM 0 HB2 LYS A 22 10.622 4.959 4.202 1.00 0.00 H new ATOM 0 HB3 LYS A 22 11.276 4.066 2.844 1.00 0.00 H new ATOM 0 HG2 LYS A 22 10.185 5.770 1.286 1.00 0.00 H new ATOM 0 HG3 LYS A 22 9.724 6.697 2.700 1.00 0.00 H new ATOM 0 HD2 LYS A 22 12.089 7.011 3.332 1.00 0.00 H new ATOM 0 HD3 LYS A 22 12.615 5.949 2.041 1.00 0.00 H new ATOM 0 HE2 LYS A 22 11.523 7.524 0.369 1.00 0.00 H new ATOM 0 HE3 LYS A 22 11.145 8.610 1.691 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 13.172 9.264 0.572 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 13.513 8.807 2.171 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 13.880 7.754 0.890 1.00 0.00 H new ATOM 340 N GLU A 23 8.982 2.256 4.754 1.00 0.00 N ATOM 341 CA GLU A 23 8.880 0.906 5.318 1.00 0.00 C ATOM 342 C GLU A 23 7.727 0.121 4.690 1.00 0.00 C ATOM 343 O GLU A 23 7.923 -1.037 4.343 1.00 0.00 O ATOM 344 CB GLU A 23 8.710 0.950 6.846 1.00 0.00 C ATOM 345 CG GLU A 23 10.026 1.235 7.590 1.00 0.00 C ATOM 346 CD GLU A 23 10.982 0.025 7.703 1.00 0.00 C ATOM 347 OE1 GLU A 23 10.749 -1.039 7.078 1.00 0.00 O ATOM 348 OE2 GLU A 23 11.994 0.131 8.438 1.00 0.00 O ATOM 0 H GLU A 23 8.845 2.991 5.448 1.00 0.00 H new ATOM 0 HA GLU A 23 9.814 0.394 5.085 1.00 0.00 H new ATOM 0 HB2 GLU A 23 7.980 1.718 7.103 1.00 0.00 H new ATOM 0 HB3 GLU A 23 8.304 -0.002 7.188 1.00 0.00 H new ATOM 0 HG2 GLU A 23 10.547 2.045 7.080 1.00 0.00 H new ATOM 0 HG3 GLU A 23 9.790 1.589 8.594 1.00 0.00 H new ATOM 355 N ALA A 24 6.549 0.726 4.492 1.00 0.00 N ATOM 356 CA ALA A 24 5.428 0.062 3.825 1.00 0.00 C ATOM 357 C ALA A 24 5.801 -0.458 2.425 1.00 0.00 C ATOM 358 O ALA A 24 5.720 -1.665 2.185 1.00 0.00 O ATOM 359 CB ALA A 24 4.204 0.988 3.815 1.00 0.00 C ATOM 0 H ALA A 24 6.349 1.682 4.788 1.00 0.00 H new ATOM 0 HA ALA A 24 5.167 -0.829 4.396 1.00 0.00 H new ATOM 0 HB1 ALA A 24 3.373 0.488 3.317 1.00 0.00 H new ATOM 0 HB2 ALA A 24 3.921 1.228 4.840 1.00 0.00 H new ATOM 0 HB3 ALA A 24 4.447 1.907 3.281 1.00 0.00 H new ATOM 365 N CYS A 25 6.234 0.411 1.503 1.00 0.00 N ATOM 366 CA CYS A 25 6.590 -0.024 0.148 1.00 0.00 C ATOM 367 C CYS A 25 7.773 -1.022 0.121 1.00 0.00 C ATOM 368 O CYS A 25 7.707 -2.024 -0.592 1.00 0.00 O ATOM 369 CB CYS A 25 6.777 1.192 -0.777 1.00 0.00 C ATOM 370 SG CYS A 25 8.182 2.232 -0.290 1.00 0.00 S ATOM 0 H CYS A 25 6.345 1.411 1.669 1.00 0.00 H new ATOM 0 HA CYS A 25 5.753 -0.599 -0.249 1.00 0.00 H new ATOM 0 HB2 CYS A 25 6.924 0.846 -1.800 1.00 0.00 H new ATOM 0 HB3 CYS A 25 5.867 1.792 -0.771 1.00 0.00 H new ATOM 0 HG CYS A 25 8.590 1.883 0.894 1.00 0.00 H new ATOM 376 N ASP A 26 8.823 -0.819 0.927 1.00 0.00 N ATOM 377 CA ASP A 26 9.944 -1.766 1.047 1.00 0.00 C ATOM 378 C ASP A 26 9.517 -3.137 1.611 1.00 0.00 C ATOM 379 O ASP A 26 9.985 -4.177 1.139 1.00 0.00 O ATOM 380 CB ASP A 26 11.051 -1.148 1.910 1.00 0.00 C ATOM 381 CG ASP A 26 12.314 -2.026 1.926 1.00 0.00 C ATOM 382 OD1 ASP A 26 13.036 -2.063 0.900 1.00 0.00 O ATOM 383 OD2 ASP A 26 12.603 -2.662 2.967 1.00 0.00 O ATOM 0 H ASP A 26 8.921 0.008 1.516 1.00 0.00 H new ATOM 0 HA ASP A 26 10.320 -1.953 0.041 1.00 0.00 H new ATOM 0 HB2 ASP A 26 11.300 -0.158 1.528 1.00 0.00 H new ATOM 0 HB3 ASP A 26 10.687 -1.015 2.929 1.00 0.00 H new ATOM 388 N TRP A 27 8.607 -3.157 2.590 1.00 0.00 N ATOM 389 CA TRP A 27 8.112 -4.378 3.223 1.00 0.00 C ATOM 390 C TRP A 27 7.360 -5.279 2.237 1.00 0.00 C ATOM 391 O TRP A 27 7.709 -6.452 2.128 1.00 0.00 O ATOM 392 CB TRP A 27 7.265 -4.055 4.462 1.00 0.00 C ATOM 393 CG TRP A 27 6.883 -5.257 5.269 1.00 0.00 C ATOM 394 CD1 TRP A 27 7.572 -5.729 6.334 1.00 0.00 C ATOM 395 CD2 TRP A 27 5.803 -6.211 5.032 1.00 0.00 C ATOM 396 NE1 TRP A 27 7.003 -6.915 6.762 1.00 0.00 N ATOM 397 CE2 TRP A 27 5.949 -7.289 5.954 1.00 0.00 C ATOM 398 CE3 TRP A 27 4.741 -6.295 4.106 1.00 0.00 C ATOM 399 CZ2 TRP A 27 5.128 -8.425 5.913 1.00 0.00 C ATOM 400 CZ3 TRP A 27 3.903 -7.424 4.058 1.00 0.00 C ATOM 401 CH2 TRP A 27 4.110 -8.495 4.944 1.00 0.00 C ATOM 0 H TRP A 27 8.188 -2.308 2.970 1.00 0.00 H new ATOM 0 HA TRP A 27 8.982 -4.944 3.556 1.00 0.00 H new ATOM 0 HB2 TRP A 27 7.819 -3.364 5.098 1.00 0.00 H new ATOM 0 HB3 TRP A 27 6.358 -3.540 4.145 1.00 0.00 H new ATOM 0 HD1 TRP A 27 8.433 -5.253 6.781 1.00 0.00 H new ATOM 0 HE1 TRP A 27 7.322 -7.446 7.572 1.00 0.00 H new ATOM 0 HE3 TRP A 27 4.569 -5.477 3.422 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 5.275 -9.233 6.614 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 3.099 -7.468 3.339 1.00 0.00 H new ATOM 0 HH2 TRP A 27 3.486 -9.374 4.881 1.00 0.00 H new ATOM 412 N LEU A 28 6.370 -4.767 1.487 1.00 0.00 N ATOM 413 CA LEU A 28 5.632 -5.595 0.511 1.00 0.00 C ATOM 414 C LEU A 28 6.552 -6.167 -0.586 1.00 0.00 C ATOM 415 O LEU A 28 6.373 -7.315 -1.003 1.00 0.00 O ATOM 416 CB LEU A 28 4.462 -4.828 -0.132 1.00 0.00 C ATOM 417 CG LEU A 28 3.199 -4.661 0.738 1.00 0.00 C ATOM 418 CD1 LEU A 28 3.230 -3.382 1.565 1.00 0.00 C ATOM 419 CD2 LEU A 28 1.959 -4.556 -0.144 1.00 0.00 C ATOM 0 H LEU A 28 6.063 -3.796 1.534 1.00 0.00 H new ATOM 0 HA LEU A 28 5.223 -6.430 1.080 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.816 -3.837 -0.416 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.180 -5.341 -1.051 1.00 0.00 H new ATOM 0 HG LEU A 28 3.171 -5.533 1.391 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.319 -3.311 2.160 1.00 0.00 H new ATOM 0 HD12 LEU A 28 4.096 -3.398 2.227 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.297 -2.521 0.901 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.075 -4.439 0.483 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.053 -3.693 -0.803 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.861 -5.461 -0.743 1.00 0.00 H new ATOM 431 N ARG A 29 7.564 -5.400 -1.021 1.00 0.00 N ATOM 432 CA ARG A 29 8.617 -5.848 -1.956 1.00 0.00 C ATOM 433 C ARG A 29 9.398 -7.040 -1.397 1.00 0.00 C ATOM 434 O ARG A 29 9.476 -8.078 -2.055 1.00 0.00 O ATOM 435 CB ARG A 29 9.542 -4.670 -2.334 1.00 0.00 C ATOM 436 CG ARG A 29 8.835 -3.690 -3.283 1.00 0.00 C ATOM 437 CD ARG A 29 9.470 -2.296 -3.357 1.00 0.00 C ATOM 438 NE ARG A 29 10.770 -2.283 -4.057 1.00 0.00 N ATOM 439 CZ ARG A 29 11.464 -1.206 -4.387 1.00 0.00 C ATOM 440 NH1 ARG A 29 11.055 -0.002 -4.095 1.00 0.00 N ATOM 441 NH2 ARG A 29 12.595 -1.312 -5.025 1.00 0.00 N ATOM 0 H ARG A 29 7.679 -4.430 -0.728 1.00 0.00 H new ATOM 0 HA ARG A 29 8.136 -6.196 -2.870 1.00 0.00 H new ATOM 0 HB2 ARG A 29 9.854 -4.145 -1.431 1.00 0.00 H new ATOM 0 HB3 ARG A 29 10.446 -5.052 -2.809 1.00 0.00 H new ATOM 0 HG2 ARG A 29 8.821 -4.121 -4.284 1.00 0.00 H new ATOM 0 HG3 ARG A 29 7.797 -3.585 -2.967 1.00 0.00 H new ATOM 0 HD2 ARG A 29 8.784 -1.619 -3.866 1.00 0.00 H new ATOM 0 HD3 ARG A 29 9.606 -1.912 -2.346 1.00 0.00 H new ATOM 0 HE ARG A 29 11.170 -3.187 -4.309 1.00 0.00 H new ATOM 0 HH11 ARG A 29 10.175 0.131 -3.597 1.00 0.00 H new ATOM 0 HH12 ARG A 29 11.615 0.806 -4.365 1.00 0.00 H new ATOM 0 HH21 ARG A 29 12.955 -2.233 -5.276 1.00 0.00 H new ATOM 0 HH22 ARG A 29 13.121 -0.474 -5.274 1.00 0.00 H new ATOM 455 N ALA A 30 9.932 -6.923 -0.180 1.00 0.00 N ATOM 456 CA ALA A 30 10.655 -8.001 0.504 1.00 0.00 C ATOM 457 C ALA A 30 9.769 -9.222 0.853 1.00 0.00 C ATOM 458 O ALA A 30 10.237 -10.361 0.796 1.00 0.00 O ATOM 459 CB ALA A 30 11.316 -7.416 1.758 1.00 0.00 C ATOM 0 H ALA A 30 9.874 -6.065 0.368 1.00 0.00 H new ATOM 0 HA ALA A 30 11.408 -8.390 -0.181 1.00 0.00 H new ATOM 0 HB1 ALA A 30 11.860 -8.201 2.283 1.00 0.00 H new ATOM 0 HB2 ALA A 30 12.009 -6.626 1.469 1.00 0.00 H new ATOM 0 HB3 ALA A 30 10.550 -7.004 2.415 1.00 0.00 H new ATOM 465 N ALA A 31 8.492 -9.003 1.192 1.00 0.00 N ATOM 466 CA ALA A 31 7.519 -10.037 1.561 1.00 0.00 C ATOM 467 C ALA A 31 7.130 -10.974 0.397 1.00 0.00 C ATOM 468 O ALA A 31 6.755 -12.123 0.639 1.00 0.00 O ATOM 469 CB ALA A 31 6.274 -9.343 2.127 1.00 0.00 C ATOM 0 H ALA A 31 8.094 -8.064 1.217 1.00 0.00 H new ATOM 0 HA ALA A 31 7.987 -10.681 2.305 1.00 0.00 H new ATOM 0 HB1 ALA A 31 5.535 -10.094 2.409 1.00 0.00 H new ATOM 0 HB2 ALA A 31 6.550 -8.759 3.005 1.00 0.00 H new ATOM 0 HB3 ALA A 31 5.850 -8.683 1.370 1.00 0.00 H new ATOM 475 N GLY A 32 7.228 -10.502 -0.853 1.00 0.00 N ATOM 476 CA GLY A 32 6.951 -11.283 -2.068 1.00 0.00 C ATOM 477 C GLY A 32 5.840 -10.729 -2.970 1.00 0.00 C ATOM 478 O GLY A 32 5.487 -11.388 -3.951 1.00 0.00 O ATOM 0 H GLY A 32 7.509 -9.542 -1.053 1.00 0.00 H new ATOM 0 HA2 GLY A 32 7.869 -11.352 -2.652 1.00 0.00 H new ATOM 0 HA3 GLY A 32 6.684 -12.298 -1.774 1.00 0.00 H new ATOM 482 N PHE A 33 5.300 -9.538 -2.680 1.00 0.00 N ATOM 483 CA PHE A 33 4.269 -8.865 -3.485 1.00 0.00 C ATOM 484 C PHE A 33 4.694 -7.433 -3.889 1.00 0.00 C ATOM 485 O PHE A 33 4.050 -6.453 -3.497 1.00 0.00 O ATOM 486 CB PHE A 33 2.919 -8.901 -2.747 1.00 0.00 C ATOM 487 CG PHE A 33 2.450 -10.267 -2.274 1.00 0.00 C ATOM 488 CD1 PHE A 33 2.122 -11.271 -3.207 1.00 0.00 C ATOM 489 CD2 PHE A 33 2.310 -10.525 -0.897 1.00 0.00 C ATOM 490 CE1 PHE A 33 1.673 -12.530 -2.762 1.00 0.00 C ATOM 491 CE2 PHE A 33 1.849 -11.778 -0.455 1.00 0.00 C ATOM 492 CZ PHE A 33 1.539 -12.784 -1.386 1.00 0.00 C ATOM 0 H PHE A 33 5.575 -9.001 -1.858 1.00 0.00 H new ATOM 0 HA PHE A 33 4.149 -9.409 -4.422 1.00 0.00 H new ATOM 0 HB2 PHE A 33 2.984 -8.242 -1.881 1.00 0.00 H new ATOM 0 HB3 PHE A 33 2.157 -8.486 -3.406 1.00 0.00 H new ATOM 0 HD1 PHE A 33 2.215 -11.075 -4.265 1.00 0.00 H new ATOM 0 HD2 PHE A 33 2.557 -9.758 -0.178 1.00 0.00 H new ATOM 0 HE1 PHE A 33 1.431 -13.301 -3.479 1.00 0.00 H new ATOM 0 HE2 PHE A 33 1.733 -11.967 0.602 1.00 0.00 H new ATOM 0 HZ PHE A 33 1.198 -13.750 -1.045 1.00 0.00 H new ATOM 502 N PRO A 34 5.764 -7.274 -4.701 1.00 0.00 N ATOM 503 CA PRO A 34 6.294 -5.962 -5.090 1.00 0.00 C ATOM 504 C PRO A 34 5.331 -5.154 -5.972 1.00 0.00 C ATOM 505 O PRO A 34 5.383 -3.924 -5.974 1.00 0.00 O ATOM 506 CB PRO A 34 7.608 -6.261 -5.824 1.00 0.00 C ATOM 507 CG PRO A 34 7.389 -7.657 -6.402 1.00 0.00 C ATOM 508 CD PRO A 34 6.547 -8.336 -5.323 1.00 0.00 C ATOM 0 HA PRO A 34 6.441 -5.334 -4.211 1.00 0.00 H new ATOM 0 HB2 PRO A 34 7.805 -5.529 -6.608 1.00 0.00 H new ATOM 0 HB3 PRO A 34 8.460 -6.238 -5.145 1.00 0.00 H new ATOM 0 HG2 PRO A 34 6.869 -7.622 -7.360 1.00 0.00 H new ATOM 0 HG3 PRO A 34 8.331 -8.179 -6.569 1.00 0.00 H new ATOM 0 HD2 PRO A 34 5.898 -9.098 -5.755 1.00 0.00 H new ATOM 0 HD3 PRO A 34 7.180 -8.835 -4.590 1.00 0.00 H new ATOM 516 N GLN A 35 4.418 -5.828 -6.679 1.00 0.00 N ATOM 517 CA GLN A 35 3.372 -5.226 -7.511 1.00 0.00 C ATOM 518 C GLN A 35 2.535 -4.180 -6.756 1.00 0.00 C ATOM 519 O GLN A 35 2.297 -3.090 -7.274 1.00 0.00 O ATOM 520 CB GLN A 35 2.501 -6.340 -8.127 1.00 0.00 C ATOM 521 CG GLN A 35 1.707 -7.186 -7.110 1.00 0.00 C ATOM 522 CD GLN A 35 1.119 -8.440 -7.751 1.00 0.00 C ATOM 523 OE1 GLN A 35 1.794 -9.444 -7.942 1.00 0.00 O ATOM 524 NE2 GLN A 35 -0.148 -8.440 -8.110 1.00 0.00 N ATOM 0 H GLN A 35 4.387 -6.847 -6.687 1.00 0.00 H new ATOM 0 HA GLN A 35 3.855 -4.673 -8.316 1.00 0.00 H new ATOM 0 HB2 GLN A 35 1.799 -5.886 -8.826 1.00 0.00 H new ATOM 0 HB3 GLN A 35 3.143 -7.004 -8.706 1.00 0.00 H new ATOM 0 HG2 GLN A 35 2.361 -7.472 -6.286 1.00 0.00 H new ATOM 0 HG3 GLN A 35 0.904 -6.584 -6.685 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -0.722 -7.611 -7.957 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -0.556 -9.269 -8.541 1.00 0.00 H new ATOM 533 N TYR A 36 2.122 -4.481 -5.520 1.00 0.00 N ATOM 534 CA TYR A 36 1.313 -3.582 -4.697 1.00 0.00 C ATOM 535 C TYR A 36 2.110 -2.342 -4.281 1.00 0.00 C ATOM 536 O TYR A 36 1.650 -1.227 -4.507 1.00 0.00 O ATOM 537 CB TYR A 36 0.757 -4.348 -3.490 1.00 0.00 C ATOM 538 CG TYR A 36 -0.080 -5.577 -3.824 1.00 0.00 C ATOM 539 CD1 TYR A 36 -1.039 -5.545 -4.860 1.00 0.00 C ATOM 540 CD2 TYR A 36 0.115 -6.768 -3.099 1.00 0.00 C ATOM 541 CE1 TYR A 36 -1.744 -6.712 -5.206 1.00 0.00 C ATOM 542 CE2 TYR A 36 -0.595 -7.937 -3.437 1.00 0.00 C ATOM 543 CZ TYR A 36 -1.512 -7.917 -4.510 1.00 0.00 C ATOM 544 OH TYR A 36 -2.178 -9.046 -4.879 1.00 0.00 O ATOM 0 H TYR A 36 2.343 -5.364 -5.061 1.00 0.00 H new ATOM 0 HA TYR A 36 0.470 -3.221 -5.285 1.00 0.00 H new ATOM 0 HB2 TYR A 36 1.592 -4.658 -2.862 1.00 0.00 H new ATOM 0 HB3 TYR A 36 0.148 -3.665 -2.897 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -1.232 -4.623 -5.388 1.00 0.00 H new ATOM 0 HD2 TYR A 36 0.815 -6.786 -2.277 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -2.466 -6.685 -6.008 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -0.438 -8.847 -2.876 1.00 0.00 H new ATOM 0 HH TYR A 36 -1.906 -9.790 -4.302 1.00 0.00 H new ATOM 554 N ALA A 37 3.333 -2.512 -3.760 1.00 0.00 N ATOM 555 CA ALA A 37 4.251 -1.416 -3.436 1.00 0.00 C ATOM 556 C ALA A 37 4.507 -0.468 -4.622 1.00 0.00 C ATOM 557 O ALA A 37 4.423 0.752 -4.476 1.00 0.00 O ATOM 558 CB ALA A 37 5.570 -2.017 -2.963 1.00 0.00 C ATOM 0 H ALA A 37 3.717 -3.433 -3.549 1.00 0.00 H new ATOM 0 HA ALA A 37 3.787 -0.813 -2.656 1.00 0.00 H new ATOM 0 HB1 ALA A 37 6.267 -1.216 -2.717 1.00 0.00 H new ATOM 0 HB2 ALA A 37 5.394 -2.630 -2.079 1.00 0.00 H new ATOM 0 HB3 ALA A 37 5.993 -2.635 -3.755 1.00 0.00 H new ATOM 564 N GLN A 38 4.805 -1.021 -5.803 1.00 0.00 N ATOM 565 CA GLN A 38 5.062 -0.250 -7.024 1.00 0.00 C ATOM 566 C GLN A 38 3.870 0.616 -7.471 1.00 0.00 C ATOM 567 O GLN A 38 4.075 1.655 -8.100 1.00 0.00 O ATOM 568 CB GLN A 38 5.495 -1.208 -8.150 1.00 0.00 C ATOM 569 CG GLN A 38 6.959 -1.667 -8.013 1.00 0.00 C ATOM 570 CD GLN A 38 7.954 -0.516 -8.154 1.00 0.00 C ATOM 571 OE1 GLN A 38 8.666 -0.150 -7.225 1.00 0.00 O ATOM 572 NE2 GLN A 38 8.036 0.118 -9.307 1.00 0.00 N ATOM 0 H GLN A 38 4.875 -2.029 -5.939 1.00 0.00 H new ATOM 0 HA GLN A 38 5.864 0.452 -6.797 1.00 0.00 H new ATOM 0 HB2 GLN A 38 4.843 -2.082 -8.148 1.00 0.00 H new ATOM 0 HB3 GLN A 38 5.363 -0.714 -9.112 1.00 0.00 H new ATOM 0 HG2 GLN A 38 7.097 -2.144 -7.043 1.00 0.00 H new ATOM 0 HG3 GLN A 38 7.172 -2.421 -8.771 1.00 0.00 H new ATOM 0 HE21 GLN A 38 7.452 -0.172 -10.091 1.00 0.00 H new ATOM 0 HE22 GLN A 38 8.684 0.899 -9.415 1.00 0.00 H new ATOM 581 N LEU A 39 2.636 0.245 -7.109 1.00 0.00 N ATOM 582 CA LEU A 39 1.415 1.015 -7.386 1.00 0.00 C ATOM 583 C LEU A 39 1.218 2.247 -6.468 1.00 0.00 C ATOM 584 O LEU A 39 0.247 2.982 -6.655 1.00 0.00 O ATOM 585 CB LEU A 39 0.203 0.056 -7.370 1.00 0.00 C ATOM 586 CG LEU A 39 0.157 -0.910 -8.573 1.00 0.00 C ATOM 587 CD1 LEU A 39 -0.840 -2.038 -8.301 1.00 0.00 C ATOM 588 CD2 LEU A 39 -0.266 -0.223 -9.875 1.00 0.00 C ATOM 0 H LEU A 39 2.453 -0.621 -6.602 1.00 0.00 H new ATOM 0 HA LEU A 39 1.516 1.453 -8.379 1.00 0.00 H new ATOM 0 HB2 LEU A 39 0.225 -0.526 -6.449 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -0.714 0.645 -7.353 1.00 0.00 H new ATOM 0 HG LEU A 39 1.171 -1.291 -8.694 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -0.866 -2.715 -9.155 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -0.533 -2.588 -7.411 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -1.832 -1.616 -8.142 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -0.280 -0.953 -10.684 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -1.262 0.203 -9.754 1.00 0.00 H new ATOM 0 HD23 LEU A 39 0.442 0.570 -10.114 1.00 0.00 H new ATOM 600 N TYR A 40 2.119 2.513 -5.508 1.00 0.00 N ATOM 601 CA TYR A 40 2.058 3.687 -4.623 1.00 0.00 C ATOM 602 C TYR A 40 2.113 5.017 -5.394 1.00 0.00 C ATOM 603 O TYR A 40 1.170 5.806 -5.333 1.00 0.00 O ATOM 604 CB TYR A 40 3.171 3.626 -3.562 1.00 0.00 C ATOM 605 CG TYR A 40 3.195 4.791 -2.583 1.00 0.00 C ATOM 606 CD1 TYR A 40 2.003 5.263 -1.993 1.00 0.00 C ATOM 607 CD2 TYR A 40 4.424 5.396 -2.248 1.00 0.00 C ATOM 608 CE1 TYR A 40 2.036 6.347 -1.095 1.00 0.00 C ATOM 609 CE2 TYR A 40 4.463 6.472 -1.340 1.00 0.00 C ATOM 610 CZ TYR A 40 3.266 6.957 -0.767 1.00 0.00 C ATOM 611 OH TYR A 40 3.287 8.001 0.108 1.00 0.00 O ATOM 0 H TYR A 40 2.921 1.910 -5.323 1.00 0.00 H new ATOM 0 HA TYR A 40 1.090 3.654 -4.123 1.00 0.00 H new ATOM 0 HB2 TYR A 40 3.063 2.700 -2.998 1.00 0.00 H new ATOM 0 HB3 TYR A 40 4.134 3.579 -4.070 1.00 0.00 H new ATOM 0 HD1 TYR A 40 1.061 4.791 -2.231 1.00 0.00 H new ATOM 0 HD2 TYR A 40 5.340 5.032 -2.690 1.00 0.00 H new ATOM 0 HE1 TYR A 40 1.119 6.712 -0.657 1.00 0.00 H new ATOM 0 HE2 TYR A 40 5.408 6.926 -1.082 1.00 0.00 H new ATOM 0 HH TYR A 40 4.210 8.308 0.229 1.00 0.00 H new ATOM 621 N GLU A 41 3.197 5.274 -6.136 1.00 0.00 N ATOM 622 CA GLU A 41 3.371 6.527 -6.895 1.00 0.00 C ATOM 623 C GLU A 41 2.407 6.649 -8.093 1.00 0.00 C ATOM 624 O GLU A 41 2.070 7.757 -8.513 1.00 0.00 O ATOM 625 CB GLU A 41 4.823 6.676 -7.376 1.00 0.00 C ATOM 626 CG GLU A 41 5.826 6.739 -6.215 1.00 0.00 C ATOM 627 CD GLU A 41 7.217 7.192 -6.703 1.00 0.00 C ATOM 628 OE1 GLU A 41 7.881 6.438 -7.457 1.00 0.00 O ATOM 629 OE2 GLU A 41 7.665 8.305 -6.331 1.00 0.00 O ATOM 0 H GLU A 41 3.978 4.624 -6.230 1.00 0.00 H new ATOM 0 HA GLU A 41 3.129 7.335 -6.205 1.00 0.00 H new ATOM 0 HB2 GLU A 41 5.075 5.837 -8.024 1.00 0.00 H new ATOM 0 HB3 GLU A 41 4.912 7.581 -7.977 1.00 0.00 H new ATOM 0 HG2 GLU A 41 5.462 7.429 -5.454 1.00 0.00 H new ATOM 0 HG3 GLU A 41 5.904 5.759 -5.745 1.00 0.00 H new ATOM 636 N ASP A 42 1.902 5.522 -8.608 1.00 0.00 N ATOM 637 CA ASP A 42 0.797 5.454 -9.579 1.00 0.00 C ATOM 638 C ASP A 42 -0.579 5.805 -8.968 1.00 0.00 C ATOM 639 O ASP A 42 -1.558 5.963 -9.700 1.00 0.00 O ATOM 640 CB ASP A 42 0.766 4.054 -10.215 1.00 0.00 C ATOM 641 CG ASP A 42 1.863 3.890 -11.281 1.00 0.00 C ATOM 642 OD1 ASP A 42 1.597 4.190 -12.470 1.00 0.00 O ATOM 643 OD2 ASP A 42 2.991 3.458 -10.944 1.00 0.00 O ATOM 0 H ASP A 42 2.261 4.601 -8.354 1.00 0.00 H new ATOM 0 HA ASP A 42 0.987 6.211 -10.340 1.00 0.00 H new ATOM 0 HB2 ASP A 42 0.896 3.299 -9.440 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -0.210 3.881 -10.668 1.00 0.00 H new ATOM 648 N SER A 43 -0.665 5.965 -7.641 1.00 0.00 N ATOM 649 CA SER A 43 -1.879 6.270 -6.866 1.00 0.00 C ATOM 650 C SER A 43 -2.956 5.170 -6.948 1.00 0.00 C ATOM 651 O SER A 43 -4.160 5.440 -6.955 1.00 0.00 O ATOM 652 CB SER A 43 -2.393 7.676 -7.214 1.00 0.00 C ATOM 653 OG SER A 43 -2.966 8.287 -6.068 1.00 0.00 O ATOM 0 H SER A 43 0.157 5.881 -7.043 1.00 0.00 H new ATOM 0 HA SER A 43 -1.606 6.278 -5.811 1.00 0.00 H new ATOM 0 HB2 SER A 43 -1.573 8.288 -7.590 1.00 0.00 H new ATOM 0 HB3 SER A 43 -3.134 7.613 -8.010 1.00 0.00 H new ATOM 0 HG SER A 43 -3.288 9.183 -6.301 1.00 0.00 H new ATOM 659 N GLN A 44 -2.523 3.903 -7.009 1.00 0.00 N ATOM 660 CA GLN A 44 -3.372 2.706 -7.117 1.00 0.00 C ATOM 661 C GLN A 44 -3.153 1.712 -5.956 1.00 0.00 C ATOM 662 O GLN A 44 -3.304 0.505 -6.122 1.00 0.00 O ATOM 663 CB GLN A 44 -3.204 2.053 -8.504 1.00 0.00 C ATOM 664 CG GLN A 44 -3.603 2.968 -9.672 1.00 0.00 C ATOM 665 CD GLN A 44 -3.729 2.244 -11.016 1.00 0.00 C ATOM 666 OE1 GLN A 44 -3.509 1.047 -11.164 1.00 0.00 O ATOM 667 NE2 GLN A 44 -4.108 2.944 -12.065 1.00 0.00 N ATOM 0 H GLN A 44 -1.529 3.673 -6.983 1.00 0.00 H new ATOM 0 HA GLN A 44 -4.410 3.024 -7.024 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -2.164 1.751 -8.630 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -3.806 1.145 -8.543 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -4.555 3.445 -9.438 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -2.863 3.762 -9.767 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -4.298 3.942 -11.971 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -4.212 2.488 -12.972 1.00 0.00 H new ATOM 676 N PHE A 45 -2.801 2.206 -4.762 1.00 0.00 N ATOM 677 CA PHE A 45 -2.858 1.446 -3.501 1.00 0.00 C ATOM 678 C PHE A 45 -4.284 0.982 -3.112 1.00 0.00 C ATOM 679 O PHE A 45 -4.464 -0.214 -2.862 1.00 0.00 O ATOM 680 CB PHE A 45 -2.193 2.246 -2.361 1.00 0.00 C ATOM 681 CG PHE A 45 -0.904 1.638 -1.847 1.00 0.00 C ATOM 682 CD1 PHE A 45 0.144 1.358 -2.741 1.00 0.00 C ATOM 683 CD2 PHE A 45 -0.738 1.360 -0.476 1.00 0.00 C ATOM 684 CE1 PHE A 45 1.343 0.803 -2.270 1.00 0.00 C ATOM 685 CE2 PHE A 45 0.468 0.805 -0.010 1.00 0.00 C ATOM 686 CZ PHE A 45 1.504 0.508 -0.908 1.00 0.00 C ATOM 0 H PHE A 45 -2.463 3.161 -4.640 1.00 0.00 H new ATOM 0 HA PHE A 45 -2.295 0.528 -3.668 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -1.990 3.258 -2.712 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -2.897 2.331 -1.533 1.00 0.00 H new ATOM 0 HD1 PHE A 45 0.026 1.571 -3.793 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -1.537 1.573 0.218 1.00 0.00 H new ATOM 0 HE1 PHE A 45 2.148 0.601 -2.961 1.00 0.00 H new ATOM 0 HE2 PHE A 45 0.597 0.607 1.044 1.00 0.00 H new ATOM 0 HZ PHE A 45 2.418 0.056 -0.554 1.00 0.00 H new ATOM 696 N PRO A 46 -5.302 1.870 -3.029 1.00 0.00 N ATOM 697 CA PRO A 46 -6.668 1.499 -2.630 1.00 0.00 C ATOM 698 C PRO A 46 -7.437 0.777 -3.758 1.00 0.00 C ATOM 699 O PRO A 46 -8.282 1.366 -4.436 1.00 0.00 O ATOM 700 CB PRO A 46 -7.323 2.818 -2.189 1.00 0.00 C ATOM 701 CG PRO A 46 -6.628 3.865 -3.052 1.00 0.00 C ATOM 702 CD PRO A 46 -5.207 3.324 -3.164 1.00 0.00 C ATOM 0 HA PRO A 46 -6.673 0.770 -1.819 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -8.400 2.808 -2.359 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -7.169 3.007 -1.127 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -7.101 3.962 -4.029 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -6.650 4.851 -2.587 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -4.763 3.596 -4.122 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -4.570 3.745 -2.386 1.00 0.00 H new ATOM 710 N ILE A 47 -7.158 -0.519 -3.957 1.00 0.00 N ATOM 711 CA ILE A 47 -7.778 -1.388 -4.980 1.00 0.00 C ATOM 712 C ILE A 47 -8.256 -2.729 -4.391 1.00 0.00 C ATOM 713 O ILE A 47 -7.660 -3.784 -4.610 1.00 0.00 O ATOM 714 CB ILE A 47 -6.864 -1.565 -6.219 1.00 0.00 C ATOM 715 CG1 ILE A 47 -5.446 -2.088 -5.880 1.00 0.00 C ATOM 716 CG2 ILE A 47 -6.782 -0.239 -7.001 1.00 0.00 C ATOM 717 CD1 ILE A 47 -4.716 -2.671 -7.094 1.00 0.00 C ATOM 0 H ILE A 47 -6.469 -1.014 -3.391 1.00 0.00 H new ATOM 0 HA ILE A 47 -8.675 -0.879 -5.333 1.00 0.00 H new ATOM 0 HB ILE A 47 -7.323 -2.336 -6.838 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -4.854 -1.273 -5.464 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -5.522 -2.853 -5.107 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -6.138 -0.369 -7.871 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -7.780 0.053 -7.328 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -6.370 0.538 -6.357 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -3.729 -3.020 -6.792 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -5.289 -3.506 -7.496 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -4.610 -1.902 -7.859 1.00 0.00 H new ATOM 729 N ASN A 48 -9.362 -2.692 -3.641 1.00 0.00 N ATOM 730 CA ASN A 48 -9.983 -3.849 -2.980 1.00 0.00 C ATOM 731 C ASN A 48 -8.975 -4.612 -2.092 1.00 0.00 C ATOM 732 O ASN A 48 -8.574 -5.740 -2.384 1.00 0.00 O ATOM 733 CB ASN A 48 -10.692 -4.754 -4.017 1.00 0.00 C ATOM 734 CG ASN A 48 -11.729 -4.041 -4.876 1.00 0.00 C ATOM 735 OD1 ASN A 48 -11.422 -3.221 -5.730 1.00 0.00 O ATOM 736 ND2 ASN A 48 -12.996 -4.345 -4.703 1.00 0.00 N ATOM 0 H ASN A 48 -9.870 -1.824 -3.470 1.00 0.00 H new ATOM 0 HA ASN A 48 -10.753 -3.485 -2.300 1.00 0.00 H new ATOM 0 HB2 ASN A 48 -9.939 -5.195 -4.670 1.00 0.00 H new ATOM 0 HB3 ASN A 48 -11.178 -5.576 -3.491 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -13.711 -3.899 -5.278 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -13.265 -5.027 -3.994 1.00 0.00 H new ATOM 743 N ILE A 49 -8.575 -3.996 -0.974 1.00 0.00 N ATOM 744 CA ILE A 49 -7.560 -4.517 -0.031 1.00 0.00 C ATOM 745 C ILE A 49 -7.937 -5.902 0.542 1.00 0.00 C ATOM 746 O ILE A 49 -7.058 -6.669 0.933 1.00 0.00 O ATOM 747 CB ILE A 49 -7.274 -3.456 1.070 1.00 0.00 C ATOM 748 CG1 ILE A 49 -6.744 -2.150 0.424 1.00 0.00 C ATOM 749 CG2 ILE A 49 -6.270 -3.962 2.122 1.00 0.00 C ATOM 750 CD1 ILE A 49 -6.551 -0.986 1.403 1.00 0.00 C ATOM 0 H ILE A 49 -8.955 -3.095 -0.685 1.00 0.00 H new ATOM 0 HA ILE A 49 -6.634 -4.688 -0.579 1.00 0.00 H new ATOM 0 HB ILE A 49 -8.216 -3.260 1.583 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -5.791 -2.361 -0.061 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -7.438 -1.839 -0.357 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -6.103 -3.186 2.869 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -6.669 -4.853 2.607 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -5.326 -4.206 1.636 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -6.178 -0.115 0.864 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -7.505 -0.742 1.871 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -5.833 -1.272 2.171 1.00 0.00 H new ATOM 762 N VAL A 50 -9.221 -6.269 0.549 1.00 0.00 N ATOM 763 CA VAL A 50 -9.721 -7.602 0.951 1.00 0.00 C ATOM 764 C VAL A 50 -9.589 -8.648 -0.174 1.00 0.00 C ATOM 765 O VAL A 50 -9.368 -9.828 0.105 1.00 0.00 O ATOM 766 CB VAL A 50 -11.182 -7.485 1.441 1.00 0.00 C ATOM 767 CG1 VAL A 50 -11.731 -8.811 1.981 1.00 0.00 C ATOM 768 CG2 VAL A 50 -11.304 -6.455 2.577 1.00 0.00 C ATOM 0 H VAL A 50 -9.969 -5.635 0.269 1.00 0.00 H new ATOM 0 HA VAL A 50 -9.097 -7.959 1.770 1.00 0.00 H new ATOM 0 HB VAL A 50 -11.756 -7.179 0.567 1.00 0.00 H new ATOM 0 HG11 VAL A 50 -12.760 -8.671 2.311 1.00 0.00 H new ATOM 0 HG12 VAL A 50 -11.702 -9.564 1.194 1.00 0.00 H new ATOM 0 HG13 VAL A 50 -11.122 -9.141 2.822 1.00 0.00 H new ATOM 0 HG21 VAL A 50 -12.343 -6.393 2.902 1.00 0.00 H new ATOM 0 HG22 VAL A 50 -10.679 -6.762 3.415 1.00 0.00 H new ATOM 0 HG23 VAL A 50 -10.977 -5.479 2.219 1.00 0.00 H new ATOM 969 N LEU A 63 1.005 -13.838 6.697 1.00 0.00 N ATOM 970 CA LEU A 63 1.434 -12.683 5.897 1.00 0.00 C ATOM 971 C LEU A 63 0.263 -11.752 5.509 1.00 0.00 C ATOM 972 O LEU A 63 0.477 -10.579 5.198 1.00 0.00 O ATOM 973 CB LEU A 63 2.173 -13.233 4.656 1.00 0.00 C ATOM 974 CG LEU A 63 3.205 -12.285 4.018 1.00 0.00 C ATOM 975 CD1 LEU A 63 4.404 -12.033 4.940 1.00 0.00 C ATOM 976 CD2 LEU A 63 3.751 -12.918 2.737 1.00 0.00 C ATOM 0 HA LEU A 63 2.099 -12.055 6.490 1.00 0.00 H new ATOM 0 HB2 LEU A 63 2.680 -14.156 4.938 1.00 0.00 H new ATOM 0 HB3 LEU A 63 1.432 -13.494 3.901 1.00 0.00 H new ATOM 0 HG LEU A 63 2.694 -11.342 3.824 1.00 0.00 H new ATOM 0 HD11 LEU A 63 5.106 -11.359 4.448 1.00 0.00 H new ATOM 0 HD12 LEU A 63 4.059 -11.582 5.870 1.00 0.00 H new ATOM 0 HD13 LEU A 63 4.901 -12.978 5.157 1.00 0.00 H new ATOM 0 HD21 LEU A 63 4.482 -12.249 2.283 1.00 0.00 H new ATOM 0 HD22 LEU A 63 4.228 -13.868 2.976 1.00 0.00 H new ATOM 0 HD23 LEU A 63 2.932 -13.089 2.038 1.00 0.00 H new ATOM 988 N VAL A 64 -0.977 -12.250 5.576 1.00 0.00 N ATOM 989 CA VAL A 64 -2.231 -11.512 5.316 1.00 0.00 C ATOM 990 C VAL A 64 -2.478 -10.373 6.323 1.00 0.00 C ATOM 991 O VAL A 64 -2.965 -9.313 5.929 1.00 0.00 O ATOM 992 CB VAL A 64 -3.408 -12.513 5.241 1.00 0.00 C ATOM 993 CG1 VAL A 64 -4.806 -11.907 5.430 1.00 0.00 C ATOM 994 CG2 VAL A 64 -3.355 -13.264 3.901 1.00 0.00 C ATOM 0 H VAL A 64 -1.148 -13.224 5.824 1.00 0.00 H new ATOM 0 HA VAL A 64 -2.141 -11.010 4.353 1.00 0.00 H new ATOM 0 HB VAL A 64 -3.268 -13.183 6.089 1.00 0.00 H new ATOM 0 HG11 VAL A 64 -5.556 -12.694 5.359 1.00 0.00 H new ATOM 0 HG12 VAL A 64 -4.868 -11.434 6.410 1.00 0.00 H new ATOM 0 HG13 VAL A 64 -4.987 -11.162 4.655 1.00 0.00 H new ATOM 0 HG21 VAL A 64 -4.184 -13.970 3.846 1.00 0.00 H new ATOM 0 HG22 VAL A 64 -3.432 -12.550 3.081 1.00 0.00 H new ATOM 0 HG23 VAL A 64 -2.412 -13.805 3.824 1.00 0.00 H new ATOM 1004 N GLU A 65 -2.099 -10.538 7.593 1.00 0.00 N ATOM 1005 CA GLU A 65 -2.152 -9.473 8.615 1.00 0.00 C ATOM 1006 C GLU A 65 -1.304 -8.231 8.247 1.00 0.00 C ATOM 1007 O GLU A 65 -1.880 -7.152 8.066 1.00 0.00 O ATOM 1008 CB GLU A 65 -1.778 -10.016 10.010 1.00 0.00 C ATOM 1009 CG GLU A 65 -2.975 -10.600 10.768 1.00 0.00 C ATOM 1010 CD GLU A 65 -2.570 -10.991 12.204 1.00 0.00 C ATOM 1011 OE1 GLU A 65 -2.525 -10.103 13.090 1.00 0.00 O ATOM 1012 OE2 GLU A 65 -2.301 -12.191 12.464 1.00 0.00 O ATOM 0 H GLU A 65 -1.741 -11.423 7.951 1.00 0.00 H new ATOM 0 HA GLU A 65 -3.187 -9.134 8.647 1.00 0.00 H new ATOM 0 HB2 GLU A 65 -1.014 -10.786 9.901 1.00 0.00 H new ATOM 0 HB3 GLU A 65 -1.339 -9.212 10.601 1.00 0.00 H new ATOM 0 HG2 GLU A 65 -3.784 -9.870 10.799 1.00 0.00 H new ATOM 0 HG3 GLU A 65 -3.355 -11.475 10.240 1.00 0.00 H new ATOM 1019 N PRO A 66 0.036 -8.321 8.109 1.00 0.00 N ATOM 1020 CA PRO A 66 0.870 -7.163 7.772 1.00 0.00 C ATOM 1021 C PRO A 66 0.638 -6.626 6.350 1.00 0.00 C ATOM 1022 O PRO A 66 0.809 -5.424 6.128 1.00 0.00 O ATOM 1023 CB PRO A 66 2.315 -7.611 7.998 1.00 0.00 C ATOM 1024 CG PRO A 66 2.253 -9.126 7.812 1.00 0.00 C ATOM 1025 CD PRO A 66 0.876 -9.481 8.362 1.00 0.00 C ATOM 0 HA PRO A 66 0.610 -6.315 8.405 1.00 0.00 H new ATOM 0 HB2 PRO A 66 2.995 -7.147 7.284 1.00 0.00 H new ATOM 0 HB3 PRO A 66 2.667 -7.343 8.994 1.00 0.00 H new ATOM 0 HG2 PRO A 66 2.355 -9.409 6.764 1.00 0.00 H new ATOM 0 HG3 PRO A 66 3.049 -9.633 8.358 1.00 0.00 H new ATOM 0 HD2 PRO A 66 0.476 -10.368 7.871 1.00 0.00 H new ATOM 0 HD3 PRO A 66 0.926 -9.702 9.428 1.00 0.00 H new ATOM 1033 N LEU A 67 0.166 -7.457 5.408 1.00 0.00 N ATOM 1034 CA LEU A 67 -0.325 -7.010 4.098 1.00 0.00 C ATOM 1035 C LEU A 67 -1.472 -5.991 4.244 1.00 0.00 C ATOM 1036 O LEU A 67 -1.480 -4.977 3.549 1.00 0.00 O ATOM 1037 CB LEU A 67 -0.722 -8.246 3.261 1.00 0.00 C ATOM 1038 CG LEU A 67 -1.284 -7.961 1.854 1.00 0.00 C ATOM 1039 CD1 LEU A 67 -0.312 -7.191 0.964 1.00 0.00 C ATOM 1040 CD2 LEU A 67 -1.619 -9.281 1.155 1.00 0.00 C ATOM 0 H LEU A 67 0.115 -8.468 5.537 1.00 0.00 H new ATOM 0 HA LEU A 67 0.469 -6.482 3.569 1.00 0.00 H new ATOM 0 HB2 LEU A 67 0.154 -8.886 3.157 1.00 0.00 H new ATOM 0 HB3 LEU A 67 -1.467 -8.814 3.819 1.00 0.00 H new ATOM 0 HG LEU A 67 -2.172 -7.345 1.998 1.00 0.00 H new ATOM 0 HD11 LEU A 67 -0.768 -7.023 -0.012 1.00 0.00 H new ATOM 0 HD12 LEU A 67 -0.078 -6.232 1.426 1.00 0.00 H new ATOM 0 HD13 LEU A 67 0.605 -7.768 0.842 1.00 0.00 H new ATOM 0 HD21 LEU A 67 -2.016 -9.076 0.161 1.00 0.00 H new ATOM 0 HD22 LEU A 67 -0.716 -9.886 1.068 1.00 0.00 H new ATOM 0 HD23 LEU A 67 -2.364 -9.823 1.738 1.00 0.00 H new ATOM 1052 N CYS A 68 -2.417 -6.211 5.167 1.00 0.00 N ATOM 1053 CA CYS A 68 -3.439 -5.218 5.524 1.00 0.00 C ATOM 1054 C CYS A 68 -2.822 -3.950 6.141 1.00 0.00 C ATOM 1055 O CYS A 68 -3.101 -2.846 5.664 1.00 0.00 O ATOM 1056 CB CYS A 68 -4.475 -5.865 6.460 1.00 0.00 C ATOM 1057 SG CYS A 68 -5.946 -4.805 6.594 1.00 0.00 S ATOM 0 H CYS A 68 -2.495 -7.084 5.688 1.00 0.00 H new ATOM 0 HA CYS A 68 -3.942 -4.894 4.613 1.00 0.00 H new ATOM 0 HB2 CYS A 68 -4.758 -6.846 6.079 1.00 0.00 H new ATOM 0 HB3 CYS A 68 -4.038 -6.020 7.447 1.00 0.00 H new ATOM 0 HG CYS A 68 -6.813 -5.364 7.385 1.00 0.00 H new ATOM 1063 N ARG A 69 -1.960 -4.096 7.162 1.00 0.00 N ATOM 1064 CA ARG A 69 -1.308 -2.973 7.865 1.00 0.00 C ATOM 1065 C ARG A 69 -0.606 -2.002 6.917 1.00 0.00 C ATOM 1066 O ARG A 69 -0.966 -0.829 6.874 1.00 0.00 O ATOM 1067 CB ARG A 69 -0.318 -3.460 8.936 1.00 0.00 C ATOM 1068 CG ARG A 69 -1.022 -4.049 10.165 1.00 0.00 C ATOM 1069 CD ARG A 69 -0.015 -4.294 11.302 1.00 0.00 C ATOM 1070 NE ARG A 69 -0.638 -4.114 12.629 1.00 0.00 N ATOM 1071 CZ ARG A 69 -0.901 -2.968 13.239 1.00 0.00 C ATOM 1072 NH1 ARG A 69 -0.608 -1.811 12.708 1.00 0.00 N ATOM 1073 NH2 ARG A 69 -1.479 -2.955 14.406 1.00 0.00 N ATOM 0 H ARG A 69 -1.692 -5.009 7.529 1.00 0.00 H new ATOM 0 HA ARG A 69 -2.118 -2.432 8.355 1.00 0.00 H new ATOM 0 HB2 ARG A 69 0.339 -4.214 8.502 1.00 0.00 H new ATOM 0 HB3 ARG A 69 0.313 -2.628 9.247 1.00 0.00 H new ATOM 0 HG2 ARG A 69 -1.803 -3.368 10.504 1.00 0.00 H new ATOM 0 HG3 ARG A 69 -1.510 -4.986 9.897 1.00 0.00 H new ATOM 0 HD2 ARG A 69 0.386 -5.304 11.222 1.00 0.00 H new ATOM 0 HD3 ARG A 69 0.826 -3.608 11.198 1.00 0.00 H new ATOM 0 HE ARG A 69 -0.894 -4.965 13.130 1.00 0.00 H new ATOM 0 HH11 ARG A 69 -0.161 -1.769 11.792 1.00 0.00 H new ATOM 0 HH12 ARG A 69 -0.826 -0.950 13.209 1.00 0.00 H new ATOM 0 HH21 ARG A 69 -1.734 -3.833 14.859 1.00 0.00 H new ATOM 0 HH22 ARG A 69 -1.677 -2.067 14.867 1.00 0.00 H new ATOM 1087 N ARG A 70 0.386 -2.476 6.158 1.00 0.00 N ATOM 1088 CA ARG A 70 1.220 -1.630 5.286 1.00 0.00 C ATOM 1089 C ARG A 70 0.419 -0.940 4.174 1.00 0.00 C ATOM 1090 O ARG A 70 0.669 0.233 3.889 1.00 0.00 O ATOM 1091 CB ARG A 70 2.369 -2.466 4.707 1.00 0.00 C ATOM 1092 CG ARG A 70 3.385 -3.019 5.720 1.00 0.00 C ATOM 1093 CD ARG A 70 3.912 -1.973 6.711 1.00 0.00 C ATOM 1094 NE ARG A 70 5.204 -2.385 7.289 1.00 0.00 N ATOM 1095 CZ ARG A 70 5.869 -1.783 8.258 1.00 0.00 C ATOM 1096 NH1 ARG A 70 5.408 -0.722 8.859 1.00 0.00 N ATOM 1097 NH2 ARG A 70 7.023 -2.241 8.646 1.00 0.00 N ATOM 0 H ARG A 70 0.638 -3.464 6.128 1.00 0.00 H new ATOM 0 HA ARG A 70 1.627 -0.826 5.899 1.00 0.00 H new ATOM 0 HB2 ARG A 70 1.940 -3.305 4.160 1.00 0.00 H new ATOM 0 HB3 ARG A 70 2.906 -1.854 3.982 1.00 0.00 H new ATOM 0 HG2 ARG A 70 2.920 -3.831 6.278 1.00 0.00 H new ATOM 0 HG3 ARG A 70 4.228 -3.447 5.177 1.00 0.00 H new ATOM 0 HD2 ARG A 70 4.027 -1.015 6.204 1.00 0.00 H new ATOM 0 HD3 ARG A 70 3.184 -1.826 7.509 1.00 0.00 H new ATOM 0 HE ARG A 70 5.630 -3.225 6.898 1.00 0.00 H new ATOM 0 HH11 ARG A 70 4.507 -0.331 8.584 1.00 0.00 H new ATOM 0 HH12 ARG A 70 5.949 -0.282 9.604 1.00 0.00 H new ATOM 0 HH21 ARG A 70 7.419 -3.069 8.201 1.00 0.00 H new ATOM 0 HH22 ARG A 70 7.532 -1.772 9.395 1.00 0.00 H new ATOM 1111 N LEU A 71 -0.573 -1.623 3.590 1.00 0.00 N ATOM 1112 CA LEU A 71 -1.537 -1.010 2.664 1.00 0.00 C ATOM 1113 C LEU A 71 -2.335 0.117 3.346 1.00 0.00 C ATOM 1114 O LEU A 71 -2.395 1.230 2.820 1.00 0.00 O ATOM 1115 CB LEU A 71 -2.445 -2.087 2.030 1.00 0.00 C ATOM 1116 CG LEU A 71 -1.729 -3.009 1.017 1.00 0.00 C ATOM 1117 CD1 LEU A 71 -2.682 -4.098 0.518 1.00 0.00 C ATOM 1118 CD2 LEU A 71 -1.219 -2.259 -0.212 1.00 0.00 C ATOM 0 H LEU A 71 -0.731 -2.619 3.746 1.00 0.00 H new ATOM 0 HA LEU A 71 -0.984 -0.540 1.851 1.00 0.00 H new ATOM 0 HB2 LEU A 71 -2.870 -2.701 2.824 1.00 0.00 H new ATOM 0 HB3 LEU A 71 -3.278 -1.594 1.529 1.00 0.00 H new ATOM 0 HG LEU A 71 -0.880 -3.434 1.553 1.00 0.00 H new ATOM 0 HD11 LEU A 71 -2.162 -4.738 -0.194 1.00 0.00 H new ATOM 0 HD12 LEU A 71 -3.024 -4.697 1.362 1.00 0.00 H new ATOM 0 HD13 LEU A 71 -3.540 -3.635 0.031 1.00 0.00 H new ATOM 0 HD21 LEU A 71 -0.726 -2.959 -0.887 1.00 0.00 H new ATOM 0 HD22 LEU A 71 -2.058 -1.790 -0.726 1.00 0.00 H new ATOM 0 HD23 LEU A 71 -0.509 -1.492 0.098 1.00 0.00 H new ATOM 1130 N ASN A 72 -2.898 -0.130 4.535 1.00 0.00 N ATOM 1131 CA ASN A 72 -3.632 0.861 5.332 1.00 0.00 C ATOM 1132 C ASN A 72 -2.785 2.088 5.742 1.00 0.00 C ATOM 1133 O ASN A 72 -3.297 3.208 5.709 1.00 0.00 O ATOM 1134 CB ASN A 72 -4.256 0.156 6.550 1.00 0.00 C ATOM 1135 CG ASN A 72 -4.985 1.127 7.467 1.00 0.00 C ATOM 1136 OD1 ASN A 72 -4.513 1.479 8.540 1.00 0.00 O ATOM 1137 ND2 ASN A 72 -6.145 1.605 7.075 1.00 0.00 N ATOM 0 H ASN A 72 -2.855 -1.047 4.980 1.00 0.00 H new ATOM 0 HA ASN A 72 -4.419 1.277 4.703 1.00 0.00 H new ATOM 0 HB2 ASN A 72 -4.952 -0.609 6.207 1.00 0.00 H new ATOM 0 HB3 ASN A 72 -3.474 -0.354 7.112 1.00 0.00 H new ATOM 0 HD21 ASN A 72 -6.649 2.267 7.664 1.00 0.00 H new ATOM 0 HD22 ASN A 72 -6.541 1.314 6.181 1.00 0.00 H new ATOM 1144 N THR A 73 -1.499 1.916 6.079 1.00 0.00 N ATOM 1145 CA THR A 73 -0.584 3.019 6.447 1.00 0.00 C ATOM 1146 C THR A 73 -0.529 4.092 5.357 1.00 0.00 C ATOM 1147 O THR A 73 -0.748 5.274 5.632 1.00 0.00 O ATOM 1148 CB THR A 73 0.843 2.512 6.738 1.00 0.00 C ATOM 1149 OG1 THR A 73 0.831 1.467 7.687 1.00 0.00 O ATOM 1150 CG2 THR A 73 1.754 3.605 7.297 1.00 0.00 C ATOM 0 H THR A 73 -1.055 0.998 6.106 1.00 0.00 H new ATOM 0 HA THR A 73 -0.989 3.459 7.358 1.00 0.00 H new ATOM 0 HB THR A 73 1.225 2.169 5.777 1.00 0.00 H new ATOM 0 HG1 THR A 73 0.368 0.689 7.311 1.00 0.00 H new ATOM 0 HG21 THR A 73 2.745 3.192 7.483 1.00 0.00 H new ATOM 0 HG22 THR A 73 1.829 4.419 6.577 1.00 0.00 H new ATOM 0 HG23 THR A 73 1.337 3.984 8.230 1.00 0.00 H new ATOM 1158 N LEU A 74 -0.263 3.688 4.111 1.00 0.00 N ATOM 1159 CA LEU A 74 -0.223 4.596 2.960 1.00 0.00 C ATOM 1160 C LEU A 74 -1.615 5.073 2.510 1.00 0.00 C ATOM 1161 O LEU A 74 -1.732 6.182 1.987 1.00 0.00 O ATOM 1162 CB LEU A 74 0.538 3.914 1.809 1.00 0.00 C ATOM 1163 CG LEU A 74 2.050 3.737 2.067 1.00 0.00 C ATOM 1164 CD1 LEU A 74 2.741 3.057 0.880 1.00 0.00 C ATOM 1165 CD2 LEU A 74 2.727 5.079 2.338 1.00 0.00 C ATOM 0 H LEU A 74 -0.068 2.716 3.871 1.00 0.00 H new ATOM 0 HA LEU A 74 0.303 5.500 3.267 1.00 0.00 H new ATOM 0 HB2 LEU A 74 0.095 2.935 1.625 1.00 0.00 H new ATOM 0 HB3 LEU A 74 0.402 4.501 0.901 1.00 0.00 H new ATOM 0 HG LEU A 74 2.148 3.103 2.948 1.00 0.00 H new ATOM 0 HD11 LEU A 74 3.804 2.947 1.092 1.00 0.00 H new ATOM 0 HD12 LEU A 74 2.300 2.074 0.717 1.00 0.00 H new ATOM 0 HD13 LEU A 74 2.611 3.666 -0.014 1.00 0.00 H new ATOM 0 HD21 LEU A 74 3.791 4.921 2.516 1.00 0.00 H new ATOM 0 HD22 LEU A 74 2.597 5.733 1.476 1.00 0.00 H new ATOM 0 HD23 LEU A 74 2.277 5.543 3.216 1.00 0.00 H new ATOM 1177 N ASN A 75 -2.676 4.295 2.759 1.00 0.00 N ATOM 1178 CA ASN A 75 -4.064 4.658 2.439 1.00 0.00 C ATOM 1179 C ASN A 75 -4.484 6.006 3.059 1.00 0.00 C ATOM 1180 O ASN A 75 -5.113 6.823 2.382 1.00 0.00 O ATOM 1181 CB ASN A 75 -4.997 3.518 2.884 1.00 0.00 C ATOM 1182 CG ASN A 75 -6.347 3.550 2.186 1.00 0.00 C ATOM 1183 OD1 ASN A 75 -7.135 4.475 2.312 1.00 0.00 O ATOM 1184 ND2 ASN A 75 -6.659 2.525 1.431 1.00 0.00 N ATOM 0 H ASN A 75 -2.593 3.378 3.197 1.00 0.00 H new ATOM 0 HA ASN A 75 -4.142 4.793 1.360 1.00 0.00 H new ATOM 0 HB2 ASN A 75 -4.514 2.561 2.685 1.00 0.00 H new ATOM 0 HB3 ASN A 75 -5.149 3.580 3.961 1.00 0.00 H new ATOM 0 HD21 ASN A 75 -7.558 2.501 0.950 1.00 0.00 H new ATOM 0 HD22 ASN A 75 -6.003 1.752 1.324 1.00 0.00 H new ATOM 1191 N LYS A 76 -4.075 6.267 4.314 1.00 0.00 N ATOM 1192 CA LYS A 76 -4.333 7.520 5.048 1.00 0.00 C ATOM 1193 C LYS A 76 -3.927 8.763 4.240 1.00 0.00 C ATOM 1194 O LYS A 76 -4.706 9.709 4.117 1.00 0.00 O ATOM 1195 CB LYS A 76 -3.612 7.484 6.411 1.00 0.00 C ATOM 1196 CG LYS A 76 -4.173 8.545 7.376 1.00 0.00 C ATOM 1197 CD LYS A 76 -3.159 8.957 8.452 1.00 0.00 C ATOM 1198 CE LYS A 76 -3.780 10.040 9.345 1.00 0.00 C ATOM 1199 NZ LYS A 76 -2.771 10.664 10.242 1.00 0.00 N ATOM 0 H LYS A 76 -3.540 5.593 4.861 1.00 0.00 H new ATOM 0 HA LYS A 76 -5.408 7.596 5.214 1.00 0.00 H new ATOM 0 HB2 LYS A 76 -3.720 6.494 6.855 1.00 0.00 H new ATOM 0 HB3 LYS A 76 -2.545 7.653 6.264 1.00 0.00 H new ATOM 0 HG2 LYS A 76 -4.473 9.426 6.808 1.00 0.00 H new ATOM 0 HG3 LYS A 76 -5.070 8.155 7.857 1.00 0.00 H new ATOM 0 HD2 LYS A 76 -2.877 8.092 9.052 1.00 0.00 H new ATOM 0 HD3 LYS A 76 -2.248 9.332 7.985 1.00 0.00 H new ATOM 0 HE2 LYS A 76 -4.235 10.809 8.720 1.00 0.00 H new ATOM 0 HE3 LYS A 76 -4.578 9.603 9.945 1.00 0.00 H new ATOM 0 HZ1 LYS A 76 -3.230 11.390 10.829 1.00 0.00 H new ATOM 0 HZ2 LYS A 76 -2.354 9.935 10.856 1.00 0.00 H new ATOM 0 HZ3 LYS A 76 -2.022 11.104 9.670 1.00 0.00 H new ATOM 1213 N CYS A 77 -2.716 8.750 3.676 1.00 0.00 N ATOM 1214 CA CYS A 77 -2.178 9.825 2.839 1.00 0.00 C ATOM 1215 C CYS A 77 -2.718 9.792 1.394 1.00 0.00 C ATOM 1216 O CYS A 77 -2.976 10.849 0.814 1.00 0.00 O ATOM 1217 CB CYS A 77 -0.644 9.732 2.845 1.00 0.00 C ATOM 1218 SG CYS A 77 -0.008 10.027 4.524 1.00 0.00 S ATOM 0 H CYS A 77 -2.067 7.972 3.792 1.00 0.00 H new ATOM 0 HA CYS A 77 -2.505 10.776 3.260 1.00 0.00 H new ATOM 0 HB2 CYS A 77 -0.330 8.748 2.496 1.00 0.00 H new ATOM 0 HB3 CYS A 77 -0.225 10.464 2.155 1.00 0.00 H new ATOM 0 HG CYS A 77 1.289 9.944 4.517 1.00 0.00 H new ATOM 1224 N ALA A 78 -2.898 8.601 0.807 1.00 0.00 N ATOM 1225 CA ALA A 78 -3.392 8.413 -0.560 1.00 0.00 C ATOM 1226 C ALA A 78 -4.821 8.963 -0.763 1.00 0.00 C ATOM 1227 O ALA A 78 -5.073 9.681 -1.731 1.00 0.00 O ATOM 1228 CB ALA A 78 -3.310 6.922 -0.917 1.00 0.00 C ATOM 0 H ALA A 78 -2.699 7.721 1.283 1.00 0.00 H new ATOM 0 HA ALA A 78 -2.758 8.990 -1.234 1.00 0.00 H new ATOM 0 HB1 ALA A 78 -3.675 6.770 -1.933 1.00 0.00 H new ATOM 0 HB2 ALA A 78 -2.274 6.588 -0.850 1.00 0.00 H new ATOM 0 HB3 ALA A 78 -3.922 6.347 -0.222 1.00 0.00 H new