USER MOD reduce.3.24.130724 H: found=0, std=0, add=381, rem=0, adj=8 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 180:sc= -0.048 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= -0.0957 X(o=-0.096,f=-0.096) 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=-0.1) USER MOD Single : A 48 ASN : amide:sc= 0 X(o=0,f=0) 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 72:sc= 0.171 USER MOD Single : A 75 ASN : amide:sc=-0.00371 K(o=-0.0037,f=-0.73) USER MOD Single : A 76 LYS NZ :NH3+ 158:sc= 0 (180deg=-0.252) USER MOD Single : A 77 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 274 N ILE A 19 9.314 6.977 8.238 1.00 0.00 N ATOM 275 CA ILE A 19 9.820 5.615 8.462 1.00 0.00 C ATOM 276 C ILE A 19 8.722 4.598 8.126 1.00 0.00 C ATOM 277 O ILE A 19 8.963 3.677 7.349 1.00 0.00 O ATOM 278 CB ILE A 19 10.363 5.432 9.902 1.00 0.00 C ATOM 279 CG1 ILE A 19 11.435 6.500 10.231 1.00 0.00 C ATOM 280 CG2 ILE A 19 10.939 4.014 10.066 1.00 0.00 C ATOM 281 CD1 ILE A 19 11.965 6.453 11.672 1.00 0.00 C ATOM 0 HA ILE A 19 10.666 5.442 7.797 1.00 0.00 H new ATOM 0 HB ILE A 19 9.539 5.563 10.604 1.00 0.00 H new ATOM 0 HG12 ILE A 19 12.273 6.377 9.545 1.00 0.00 H new ATOM 0 HG13 ILE A 19 11.014 7.488 10.045 1.00 0.00 H new ATOM 0 HG21 ILE A 19 11.319 3.891 11.080 1.00 0.00 H new ATOM 0 HG22 ILE A 19 10.155 3.279 9.881 1.00 0.00 H new ATOM 0 HG23 ILE A 19 11.751 3.866 9.354 1.00 0.00 H new ATOM 0 HD11 ILE A 19 12.710 7.236 11.811 1.00 0.00 H new ATOM 0 HD12 ILE A 19 11.141 6.609 12.368 1.00 0.00 H new ATOM 0 HD13 ILE A 19 12.420 5.481 11.861 1.00 0.00 H new ATOM 293 N GLU A 20 7.505 4.789 8.646 1.00 0.00 N ATOM 294 CA GLU A 20 6.329 3.975 8.308 1.00 0.00 C ATOM 295 C GLU A 20 6.072 3.926 6.790 1.00 0.00 C ATOM 296 O GLU A 20 5.917 2.841 6.229 1.00 0.00 O ATOM 297 CB GLU A 20 5.082 4.509 9.035 1.00 0.00 C ATOM 298 CG GLU A 20 5.073 4.227 10.545 1.00 0.00 C ATOM 299 CD GLU A 20 4.852 2.731 10.847 1.00 0.00 C ATOM 300 OE1 GLU A 20 3.696 2.252 10.746 1.00 0.00 O ATOM 301 OE2 GLU A 20 5.828 2.022 11.197 1.00 0.00 O ATOM 0 H GLU A 20 7.305 5.524 9.324 1.00 0.00 H new ATOM 0 HA GLU A 20 6.536 2.957 8.639 1.00 0.00 H new ATOM 0 HB2 GLU A 20 5.014 5.585 8.876 1.00 0.00 H new ATOM 0 HB3 GLU A 20 4.194 4.064 8.587 1.00 0.00 H new ATOM 0 HG2 GLU A 20 6.019 4.550 10.981 1.00 0.00 H new ATOM 0 HG3 GLU A 20 4.286 4.814 11.020 1.00 0.00 H new ATOM 308 N ALA A 21 6.064 5.081 6.114 1.00 0.00 N ATOM 309 CA ALA A 21 5.857 5.175 4.669 1.00 0.00 C ATOM 310 C ALA A 21 6.934 4.425 3.858 1.00 0.00 C ATOM 311 O ALA A 21 6.611 3.642 2.959 1.00 0.00 O ATOM 312 CB ALA A 21 5.770 6.652 4.268 1.00 0.00 C ATOM 0 H ALA A 21 6.203 5.986 6.563 1.00 0.00 H new ATOM 0 HA ALA A 21 4.917 4.679 4.428 1.00 0.00 H new ATOM 0 HB1 ALA A 21 5.616 6.728 3.192 1.00 0.00 H new ATOM 0 HB2 ALA A 21 4.935 7.122 4.788 1.00 0.00 H new ATOM 0 HB3 ALA A 21 6.697 7.158 4.538 1.00 0.00 H new ATOM 318 N LYS A 22 8.214 4.642 4.188 1.00 0.00 N ATOM 319 CA LYS A 22 9.378 3.976 3.581 1.00 0.00 C ATOM 320 C LYS A 22 9.339 2.458 3.778 1.00 0.00 C ATOM 321 O LYS A 22 9.401 1.704 2.806 1.00 0.00 O ATOM 322 CB LYS A 22 10.653 4.622 4.155 1.00 0.00 C ATOM 323 CG LYS A 22 11.949 4.042 3.566 1.00 0.00 C ATOM 324 CD LYS A 22 13.196 4.795 4.057 1.00 0.00 C ATOM 325 CE LYS A 22 13.297 6.200 3.444 1.00 0.00 C ATOM 326 NZ LYS A 22 14.495 6.930 3.937 1.00 0.00 N ATOM 0 H LYS A 22 8.479 5.310 4.911 1.00 0.00 H new ATOM 0 HA LYS A 22 9.364 4.117 2.500 1.00 0.00 H new ATOM 0 HB2 LYS A 22 10.625 5.695 3.965 1.00 0.00 H new ATOM 0 HB3 LYS A 22 10.663 4.490 5.237 1.00 0.00 H new ATOM 0 HG2 LYS A 22 12.031 2.990 3.838 1.00 0.00 H new ATOM 0 HG3 LYS A 22 11.904 4.087 2.478 1.00 0.00 H new ATOM 0 HD2 LYS A 22 13.167 4.875 5.144 1.00 0.00 H new ATOM 0 HD3 LYS A 22 14.089 4.223 3.803 1.00 0.00 H new ATOM 0 HE2 LYS A 22 13.340 6.121 2.358 1.00 0.00 H new ATOM 0 HE3 LYS A 22 12.399 6.768 3.687 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 14.530 7.874 3.502 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 14.441 7.027 4.971 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 15.353 6.400 3.683 1.00 0.00 H new ATOM 340 N GLU A 23 9.212 2.004 5.027 1.00 0.00 N ATOM 341 CA GLU A 23 9.166 0.581 5.378 1.00 0.00 C ATOM 342 C GLU A 23 7.956 -0.151 4.784 1.00 0.00 C ATOM 343 O GLU A 23 8.078 -1.329 4.466 1.00 0.00 O ATOM 344 CB GLU A 23 9.195 0.380 6.903 1.00 0.00 C ATOM 345 CG GLU A 23 10.571 0.704 7.510 1.00 0.00 C ATOM 346 CD GLU A 23 10.688 0.328 9.006 1.00 0.00 C ATOM 347 OE1 GLU A 23 9.660 0.125 9.698 1.00 0.00 O ATOM 348 OE2 GLU A 23 11.835 0.219 9.504 1.00 0.00 O ATOM 0 H GLU A 23 9.137 2.622 5.835 1.00 0.00 H new ATOM 0 HA GLU A 23 10.061 0.142 4.936 1.00 0.00 H new ATOM 0 HB2 GLU A 23 8.438 1.014 7.365 1.00 0.00 H new ATOM 0 HB3 GLU A 23 8.932 -0.652 7.136 1.00 0.00 H new ATOM 0 HG2 GLU A 23 11.341 0.174 6.949 1.00 0.00 H new ATOM 0 HG3 GLU A 23 10.769 1.770 7.395 1.00 0.00 H new ATOM 355 N ALA A 24 6.808 0.508 4.585 1.00 0.00 N ATOM 356 CA ALA A 24 5.649 -0.090 3.917 1.00 0.00 C ATOM 357 C ALA A 24 5.964 -0.529 2.474 1.00 0.00 C ATOM 358 O ALA A 24 5.864 -1.717 2.158 1.00 0.00 O ATOM 359 CB ALA A 24 4.468 0.883 3.988 1.00 0.00 C ATOM 0 H ALA A 24 6.658 1.472 4.883 1.00 0.00 H new ATOM 0 HA ALA A 24 5.378 -1.006 4.442 1.00 0.00 H new ATOM 0 HB1 ALA A 24 3.603 0.442 3.492 1.00 0.00 H new ATOM 0 HB2 ALA A 24 4.225 1.084 5.031 1.00 0.00 H new ATOM 0 HB3 ALA A 24 4.735 1.816 3.491 1.00 0.00 H new ATOM 365 N CYS A 25 6.375 0.402 1.608 1.00 0.00 N ATOM 366 CA CYS A 25 6.772 0.098 0.227 1.00 0.00 C ATOM 367 C CYS A 25 7.914 -0.931 0.154 1.00 0.00 C ATOM 368 O CYS A 25 7.849 -1.872 -0.640 1.00 0.00 O ATOM 369 CB CYS A 25 7.161 1.398 -0.492 1.00 0.00 C ATOM 370 SG CYS A 25 5.657 2.309 -0.944 1.00 0.00 S ATOM 0 H CYS A 25 6.443 1.392 1.844 1.00 0.00 H new ATOM 0 HA CYS A 25 5.917 -0.356 -0.274 1.00 0.00 H new ATOM 0 HB2 CYS A 25 7.790 2.010 0.154 1.00 0.00 H new ATOM 0 HB3 CYS A 25 7.745 1.173 -1.384 1.00 0.00 H new ATOM 0 HG CYS A 25 5.983 3.411 -1.551 1.00 0.00 H new ATOM 376 N ASP A 26 8.946 -0.785 0.991 1.00 0.00 N ATOM 377 CA ASP A 26 10.064 -1.733 1.053 1.00 0.00 C ATOM 378 C ASP A 26 9.626 -3.145 1.495 1.00 0.00 C ATOM 379 O ASP A 26 10.068 -4.138 0.910 1.00 0.00 O ATOM 380 CB ASP A 26 11.157 -1.172 1.971 1.00 0.00 C ATOM 381 CG ASP A 26 12.433 -2.029 1.915 1.00 0.00 C ATOM 382 OD1 ASP A 26 13.137 -1.997 0.876 1.00 0.00 O ATOM 383 OD2 ASP A 26 12.745 -2.719 2.914 1.00 0.00 O ATOM 0 H ASP A 26 9.030 -0.007 1.645 1.00 0.00 H new ATOM 0 HA ASP A 26 10.463 -1.849 0.045 1.00 0.00 H new ATOM 0 HB2 ASP A 26 11.391 -0.149 1.677 1.00 0.00 H new ATOM 0 HB3 ASP A 26 10.788 -1.133 2.996 1.00 0.00 H new ATOM 388 N TRP A 27 8.720 -3.254 2.476 1.00 0.00 N ATOM 389 CA TRP A 27 8.172 -4.532 2.939 1.00 0.00 C ATOM 390 C TRP A 27 7.393 -5.264 1.842 1.00 0.00 C ATOM 391 O TRP A 27 7.612 -6.458 1.656 1.00 0.00 O ATOM 392 CB TRP A 27 7.301 -4.359 4.190 1.00 0.00 C ATOM 393 CG TRP A 27 6.863 -5.660 4.796 1.00 0.00 C ATOM 394 CD1 TRP A 27 7.536 -6.324 5.762 1.00 0.00 C ATOM 395 CD2 TRP A 27 5.741 -6.521 4.421 1.00 0.00 C ATOM 396 NE1 TRP A 27 6.924 -7.541 5.998 1.00 0.00 N ATOM 397 CE2 TRP A 27 5.844 -7.736 5.164 1.00 0.00 C ATOM 398 CE3 TRP A 27 4.673 -6.430 3.500 1.00 0.00 C ATOM 399 CZ2 TRP A 27 4.966 -8.812 4.976 1.00 0.00 C ATOM 400 CZ3 TRP A 27 3.775 -7.497 3.313 1.00 0.00 C ATOM 401 CH2 TRP A 27 3.920 -8.689 4.043 1.00 0.00 C ATOM 0 H TRP A 27 8.344 -2.447 2.975 1.00 0.00 H new ATOM 0 HA TRP A 27 9.029 -5.151 3.204 1.00 0.00 H new ATOM 0 HB2 TRP A 27 7.857 -3.789 4.934 1.00 0.00 H new ATOM 0 HB3 TRP A 27 6.420 -3.772 3.932 1.00 0.00 H new ATOM 0 HD1 TRP A 27 8.416 -5.960 6.271 1.00 0.00 H new ATOM 0 HE1 TRP A 27 7.233 -8.211 6.702 1.00 0.00 H new ATOM 0 HE3 TRP A 27 4.543 -5.523 2.928 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 5.091 -9.724 5.540 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 2.968 -7.399 2.602 1.00 0.00 H new ATOM 0 HH2 TRP A 27 3.232 -9.507 3.889 1.00 0.00 H new ATOM 412 N LEU A 28 6.526 -4.576 1.084 1.00 0.00 N ATOM 413 CA LEU A 28 5.789 -5.184 -0.035 1.00 0.00 C ATOM 414 C LEU A 28 6.731 -5.871 -1.042 1.00 0.00 C ATOM 415 O LEU A 28 6.493 -7.017 -1.437 1.00 0.00 O ATOM 416 CB LEU A 28 4.915 -4.127 -0.746 1.00 0.00 C ATOM 417 CG LEU A 28 3.447 -3.982 -0.305 1.00 0.00 C ATOM 418 CD1 LEU A 28 2.721 -5.325 -0.215 1.00 0.00 C ATOM 419 CD2 LEU A 28 3.286 -3.234 1.011 1.00 0.00 C ATOM 0 H LEU A 28 6.317 -3.588 1.228 1.00 0.00 H new ATOM 0 HA LEU A 28 5.142 -5.955 0.383 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.397 -3.158 -0.622 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.922 -4.352 -1.813 1.00 0.00 H new ATOM 0 HG LEU A 28 2.986 -3.387 -1.093 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.691 -5.161 0.100 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.729 -5.809 -1.192 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.225 -5.963 0.511 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.228 -3.167 1.264 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.815 -3.768 1.800 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.700 -2.230 0.912 1.00 0.00 H new ATOM 431 N ARG A 29 7.826 -5.197 -1.425 1.00 0.00 N ATOM 432 CA ARG A 29 8.894 -5.760 -2.268 1.00 0.00 C ATOM 433 C ARG A 29 9.570 -6.967 -1.607 1.00 0.00 C ATOM 434 O ARG A 29 9.618 -8.039 -2.213 1.00 0.00 O ATOM 435 CB ARG A 29 9.888 -4.646 -2.649 1.00 0.00 C ATOM 436 CG ARG A 29 10.954 -5.130 -3.647 1.00 0.00 C ATOM 437 CD ARG A 29 11.749 -3.957 -4.236 1.00 0.00 C ATOM 438 NE ARG A 29 12.503 -4.375 -5.437 1.00 0.00 N ATOM 439 CZ ARG A 29 12.086 -4.374 -6.693 1.00 0.00 C ATOM 440 NH1 ARG A 29 10.909 -3.928 -7.038 1.00 0.00 N ATOM 441 NH2 ARG A 29 12.848 -4.835 -7.643 1.00 0.00 N ATOM 0 H ARG A 29 7.998 -4.229 -1.153 1.00 0.00 H new ATOM 0 HA ARG A 29 8.455 -6.147 -3.188 1.00 0.00 H new ATOM 0 HB2 ARG A 29 9.342 -3.808 -3.082 1.00 0.00 H new ATOM 0 HB3 ARG A 29 10.378 -4.276 -1.748 1.00 0.00 H new ATOM 0 HG2 ARG A 29 11.636 -5.818 -3.147 1.00 0.00 H new ATOM 0 HG3 ARG A 29 10.474 -5.686 -4.452 1.00 0.00 H new ATOM 0 HD2 ARG A 29 11.068 -3.146 -4.494 1.00 0.00 H new ATOM 0 HD3 ARG A 29 12.439 -3.568 -3.487 1.00 0.00 H new ATOM 0 HE ARG A 29 13.456 -4.702 -5.279 1.00 0.00 H new ATOM 0 HH11 ARG A 29 10.274 -3.563 -6.328 1.00 0.00 H new ATOM 0 HH12 ARG A 29 10.624 -3.944 -8.017 1.00 0.00 H new ATOM 0 HH21 ARG A 29 13.774 -5.201 -7.422 1.00 0.00 H new ATOM 0 HH22 ARG A 29 12.519 -4.830 -8.608 1.00 0.00 H new ATOM 455 N ALA A 30 10.048 -6.822 -0.371 1.00 0.00 N ATOM 456 CA ALA A 30 10.720 -7.880 0.395 1.00 0.00 C ATOM 457 C ALA A 30 9.853 -9.144 0.607 1.00 0.00 C ATOM 458 O ALA A 30 10.365 -10.266 0.556 1.00 0.00 O ATOM 459 CB ALA A 30 11.171 -7.288 1.736 1.00 0.00 C ATOM 0 H ALA A 30 9.978 -5.943 0.142 1.00 0.00 H new ATOM 0 HA ALA A 30 11.577 -8.223 -0.185 1.00 0.00 H new ATOM 0 HB1 ALA A 30 11.673 -8.057 2.323 1.00 0.00 H new ATOM 0 HB2 ALA A 30 11.859 -6.462 1.556 1.00 0.00 H new ATOM 0 HB3 ALA A 30 10.302 -6.924 2.284 1.00 0.00 H new ATOM 465 N ALA A 31 8.542 -8.976 0.808 1.00 0.00 N ATOM 466 CA ALA A 31 7.548 -10.044 0.955 1.00 0.00 C ATOM 467 C ALA A 31 7.229 -10.803 -0.355 1.00 0.00 C ATOM 468 O ALA A 31 6.588 -11.857 -0.311 1.00 0.00 O ATOM 469 CB ALA A 31 6.276 -9.421 1.539 1.00 0.00 C ATOM 0 H ALA A 31 8.125 -8.047 0.876 1.00 0.00 H new ATOM 0 HA ALA A 31 7.969 -10.800 1.618 1.00 0.00 H new ATOM 0 HB1 ALA A 31 5.516 -10.193 1.660 1.00 0.00 H new ATOM 0 HB2 ALA A 31 6.501 -8.977 2.509 1.00 0.00 H new ATOM 0 HB3 ALA A 31 5.906 -8.650 0.864 1.00 0.00 H new ATOM 475 N GLY A 32 7.670 -10.288 -1.511 1.00 0.00 N ATOM 476 CA GLY A 32 7.509 -10.922 -2.827 1.00 0.00 C ATOM 477 C GLY A 32 6.375 -10.357 -3.694 1.00 0.00 C ATOM 478 O GLY A 32 6.096 -10.927 -4.752 1.00 0.00 O ATOM 0 H GLY A 32 8.162 -9.395 -1.558 1.00 0.00 H new ATOM 0 HA2 GLY A 32 8.446 -10.825 -3.375 1.00 0.00 H new ATOM 0 HA3 GLY A 32 7.335 -11.988 -2.679 1.00 0.00 H new ATOM 482 N PHE A 33 5.736 -9.249 -3.291 1.00 0.00 N ATOM 483 CA PHE A 33 4.662 -8.580 -4.042 1.00 0.00 C ATOM 484 C PHE A 33 4.951 -7.077 -4.275 1.00 0.00 C ATOM 485 O PHE A 33 4.205 -6.213 -3.797 1.00 0.00 O ATOM 486 CB PHE A 33 3.306 -8.824 -3.353 1.00 0.00 C ATOM 487 CG PHE A 33 2.927 -10.277 -3.115 1.00 0.00 C ATOM 488 CD1 PHE A 33 2.838 -11.179 -4.194 1.00 0.00 C ATOM 489 CD2 PHE A 33 2.627 -10.723 -1.811 1.00 0.00 C ATOM 490 CE1 PHE A 33 2.475 -12.518 -3.969 1.00 0.00 C ATOM 491 CE2 PHE A 33 2.255 -12.061 -1.587 1.00 0.00 C ATOM 492 CZ PHE A 33 2.182 -12.961 -2.666 1.00 0.00 C ATOM 0 H PHE A 33 5.957 -8.781 -2.412 1.00 0.00 H new ATOM 0 HA PHE A 33 4.617 -9.021 -5.038 1.00 0.00 H new ATOM 0 HB2 PHE A 33 3.312 -8.310 -2.392 1.00 0.00 H new ATOM 0 HB3 PHE A 33 2.526 -8.361 -3.957 1.00 0.00 H new ATOM 0 HD1 PHE A 33 3.049 -10.840 -5.197 1.00 0.00 H new ATOM 0 HD2 PHE A 33 2.683 -10.034 -0.981 1.00 0.00 H new ATOM 0 HE1 PHE A 33 2.421 -13.208 -4.798 1.00 0.00 H new ATOM 0 HE2 PHE A 33 2.025 -12.397 -0.587 1.00 0.00 H new ATOM 0 HZ PHE A 33 1.902 -13.990 -2.494 1.00 0.00 H new ATOM 502 N PRO A 34 6.000 -6.725 -5.053 1.00 0.00 N ATOM 503 CA PRO A 34 6.340 -5.330 -5.361 1.00 0.00 C ATOM 504 C PRO A 34 5.291 -4.610 -6.220 1.00 0.00 C ATOM 505 O PRO A 34 5.270 -3.380 -6.245 1.00 0.00 O ATOM 506 CB PRO A 34 7.687 -5.388 -6.089 1.00 0.00 C ATOM 507 CG PRO A 34 7.708 -6.780 -6.714 1.00 0.00 C ATOM 508 CD PRO A 34 6.941 -7.629 -5.704 1.00 0.00 C ATOM 0 HA PRO A 34 6.380 -4.750 -4.439 1.00 0.00 H new ATOM 0 HB2 PRO A 34 7.765 -4.609 -6.847 1.00 0.00 H new ATOM 0 HB3 PRO A 34 8.520 -5.247 -5.400 1.00 0.00 H new ATOM 0 HG2 PRO A 34 7.229 -6.789 -7.693 1.00 0.00 H new ATOM 0 HG3 PRO A 34 8.726 -7.143 -6.854 1.00 0.00 H new ATOM 0 HD2 PRO A 34 6.418 -8.447 -6.199 1.00 0.00 H new ATOM 0 HD3 PRO A 34 7.618 -8.078 -4.977 1.00 0.00 H new ATOM 516 N GLN A 35 4.400 -5.350 -6.891 1.00 0.00 N ATOM 517 CA GLN A 35 3.301 -4.805 -7.700 1.00 0.00 C ATOM 518 C GLN A 35 2.437 -3.789 -6.936 1.00 0.00 C ATOM 519 O GLN A 35 2.021 -2.785 -7.509 1.00 0.00 O ATOM 520 CB GLN A 35 2.456 -5.955 -8.281 1.00 0.00 C ATOM 521 CG GLN A 35 1.702 -6.798 -7.234 1.00 0.00 C ATOM 522 CD GLN A 35 0.970 -7.972 -7.880 1.00 0.00 C ATOM 523 OE1 GLN A 35 1.549 -9.006 -8.193 1.00 0.00 O ATOM 524 NE2 GLN A 35 -0.321 -7.865 -8.114 1.00 0.00 N ATOM 0 H GLN A 35 4.423 -6.370 -6.887 1.00 0.00 H new ATOM 0 HA GLN A 35 3.746 -4.245 -8.523 1.00 0.00 H new ATOM 0 HB2 GLN A 35 1.732 -5.537 -8.980 1.00 0.00 H new ATOM 0 HB3 GLN A 35 3.109 -6.613 -8.854 1.00 0.00 H new ATOM 0 HG2 GLN A 35 2.407 -7.172 -6.491 1.00 0.00 H new ATOM 0 HG3 GLN A 35 0.986 -6.168 -6.706 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -0.816 -7.011 -7.859 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -0.826 -8.636 -8.550 1.00 0.00 H new ATOM 533 N TYR A 36 2.203 -4.017 -5.637 1.00 0.00 N ATOM 534 CA TYR A 36 1.469 -3.089 -4.777 1.00 0.00 C ATOM 535 C TYR A 36 2.285 -1.815 -4.517 1.00 0.00 C ATOM 536 O TYR A 36 1.812 -0.725 -4.827 1.00 0.00 O ATOM 537 CB TYR A 36 1.041 -3.804 -3.488 1.00 0.00 C ATOM 538 CG TYR A 36 0.163 -5.025 -3.730 1.00 0.00 C ATOM 539 CD1 TYR A 36 -1.079 -4.887 -4.382 1.00 0.00 C ATOM 540 CD2 TYR A 36 0.609 -6.304 -3.343 1.00 0.00 C ATOM 541 CE1 TYR A 36 -1.857 -6.025 -4.671 1.00 0.00 C ATOM 542 CE2 TYR A 36 -0.171 -7.445 -3.620 1.00 0.00 C ATOM 543 CZ TYR A 36 -1.401 -7.309 -4.299 1.00 0.00 C ATOM 544 OH TYR A 36 -2.140 -8.408 -4.612 1.00 0.00 O ATOM 0 H TYR A 36 2.521 -4.857 -5.153 1.00 0.00 H new ATOM 0 HA TYR A 36 0.561 -2.764 -5.284 1.00 0.00 H new ATOM 0 HB2 TYR A 36 1.932 -4.110 -2.940 1.00 0.00 H new ATOM 0 HB3 TYR A 36 0.503 -3.100 -2.854 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -1.435 -3.906 -4.661 1.00 0.00 H new ATOM 0 HD2 TYR A 36 1.554 -6.411 -2.831 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -2.804 -5.916 -5.178 1.00 0.00 H new ATOM 0 HE2 TYR A 36 0.172 -8.422 -3.313 1.00 0.00 H new ATOM 0 HH TYR A 36 -1.685 -9.212 -4.286 1.00 0.00 H new ATOM 554 N ALA A 37 3.530 -1.931 -4.034 1.00 0.00 N ATOM 555 CA ALA A 37 4.434 -0.796 -3.785 1.00 0.00 C ATOM 556 C ALA A 37 4.624 0.119 -5.010 1.00 0.00 C ATOM 557 O ALA A 37 4.557 1.342 -4.891 1.00 0.00 O ATOM 558 CB ALA A 37 5.786 -1.331 -3.306 1.00 0.00 C ATOM 0 H ALA A 37 3.946 -2.833 -3.801 1.00 0.00 H new ATOM 0 HA ALA A 37 3.972 -0.175 -3.017 1.00 0.00 H new ATOM 0 HB1 ALA A 37 6.462 -0.497 -3.119 1.00 0.00 H new ATOM 0 HB2 ALA A 37 5.647 -1.899 -2.386 1.00 0.00 H new ATOM 0 HB3 ALA A 37 6.213 -1.979 -4.071 1.00 0.00 H new ATOM 564 N GLN A 38 4.825 -0.461 -6.196 1.00 0.00 N ATOM 565 CA GLN A 38 4.987 0.280 -7.457 1.00 0.00 C ATOM 566 C GLN A 38 3.729 1.069 -7.888 1.00 0.00 C ATOM 567 O GLN A 38 3.834 1.973 -8.719 1.00 0.00 O ATOM 568 CB GLN A 38 5.444 -0.693 -8.559 1.00 0.00 C ATOM 569 CG GLN A 38 6.881 -1.208 -8.349 1.00 0.00 C ATOM 570 CD GLN A 38 7.930 -0.105 -8.496 1.00 0.00 C ATOM 571 OE1 GLN A 38 8.191 0.406 -9.578 1.00 0.00 O ATOM 572 NE2 GLN A 38 8.574 0.315 -7.425 1.00 0.00 N ATOM 0 H GLN A 38 4.881 -1.473 -6.313 1.00 0.00 H new ATOM 0 HA GLN A 38 5.750 1.041 -7.290 1.00 0.00 H new ATOM 0 HB2 GLN A 38 4.761 -1.542 -8.593 1.00 0.00 H new ATOM 0 HB3 GLN A 38 5.380 -0.194 -9.526 1.00 0.00 H new ATOM 0 HG2 GLN A 38 6.962 -1.651 -7.357 1.00 0.00 H new ATOM 0 HG3 GLN A 38 7.088 -1.999 -9.070 1.00 0.00 H new ATOM 0 HE21 GLN A 38 8.372 -0.097 -6.514 1.00 0.00 H new ATOM 0 HE22 GLN A 38 9.274 1.052 -7.507 1.00 0.00 H new ATOM 581 N LEU A 39 2.558 0.793 -7.299 1.00 0.00 N ATOM 582 CA LEU A 39 1.309 1.546 -7.490 1.00 0.00 C ATOM 583 C LEU A 39 1.092 2.667 -6.449 1.00 0.00 C ATOM 584 O LEU A 39 0.053 3.328 -6.488 1.00 0.00 O ATOM 585 CB LEU A 39 0.121 0.562 -7.521 1.00 0.00 C ATOM 586 CG LEU A 39 0.076 -0.358 -8.758 1.00 0.00 C ATOM 587 CD1 LEU A 39 -1.027 -1.403 -8.583 1.00 0.00 C ATOM 588 CD2 LEU A 39 -0.202 0.399 -10.060 1.00 0.00 C ATOM 0 H LEU A 39 2.449 0.011 -6.653 1.00 0.00 H new ATOM 0 HA LEU A 39 1.384 2.064 -8.446 1.00 0.00 H new ATOM 0 HB2 LEU A 39 0.158 -0.058 -6.625 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -0.807 1.133 -7.476 1.00 0.00 H new ATOM 0 HG LEU A 39 1.061 -0.818 -8.833 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -1.056 -2.051 -9.459 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -0.824 -2.001 -7.695 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -1.988 -0.902 -8.470 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -0.221 -0.304 -10.893 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -1.166 0.904 -9.989 1.00 0.00 H new ATOM 0 HD23 LEU A 39 0.583 1.137 -10.226 1.00 0.00 H new ATOM 600 N TYR A 40 2.043 2.917 -5.537 1.00 0.00 N ATOM 601 CA TYR A 40 1.977 4.025 -4.571 1.00 0.00 C ATOM 602 C TYR A 40 1.925 5.395 -5.265 1.00 0.00 C ATOM 603 O TYR A 40 0.967 6.146 -5.088 1.00 0.00 O ATOM 604 CB TYR A 40 3.163 3.957 -3.594 1.00 0.00 C ATOM 605 CG TYR A 40 3.216 5.063 -2.550 1.00 0.00 C ATOM 606 CD1 TYR A 40 2.047 5.487 -1.879 1.00 0.00 C ATOM 607 CD2 TYR A 40 4.456 5.650 -2.228 1.00 0.00 C ATOM 608 CE1 TYR A 40 2.119 6.490 -0.895 1.00 0.00 C ATOM 609 CE2 TYR A 40 4.533 6.646 -1.236 1.00 0.00 C ATOM 610 CZ TYR A 40 3.366 7.068 -0.565 1.00 0.00 C ATOM 611 OH TYR A 40 3.453 8.022 0.400 1.00 0.00 O ATOM 0 H TYR A 40 2.887 2.351 -5.448 1.00 0.00 H new ATOM 0 HA TYR A 40 1.049 3.913 -4.010 1.00 0.00 H new ATOM 0 HB2 TYR A 40 3.133 2.997 -3.079 1.00 0.00 H new ATOM 0 HB3 TYR A 40 4.088 3.981 -4.170 1.00 0.00 H new ATOM 0 HD1 TYR A 40 1.095 5.039 -2.122 1.00 0.00 H new ATOM 0 HD2 TYR A 40 5.351 5.335 -2.744 1.00 0.00 H new ATOM 0 HE1 TYR A 40 1.222 6.818 -0.392 1.00 0.00 H new ATOM 0 HE2 TYR A 40 5.487 7.088 -0.988 1.00 0.00 H new ATOM 0 HH TYR A 40 4.386 8.306 0.496 1.00 0.00 H new ATOM 621 N GLU A 41 2.932 5.717 -6.083 1.00 0.00 N ATOM 622 CA GLU A 41 3.000 6.988 -6.824 1.00 0.00 C ATOM 623 C GLU A 41 1.943 7.083 -7.945 1.00 0.00 C ATOM 624 O GLU A 41 1.498 8.180 -8.288 1.00 0.00 O ATOM 625 CB GLU A 41 4.408 7.196 -7.404 1.00 0.00 C ATOM 626 CG GLU A 41 5.487 7.272 -6.313 1.00 0.00 C ATOM 627 CD GLU A 41 6.851 7.675 -6.906 1.00 0.00 C ATOM 628 OE1 GLU A 41 7.528 6.818 -7.528 1.00 0.00 O ATOM 629 OE2 GLU A 41 7.263 8.852 -6.750 1.00 0.00 O ATOM 0 H GLU A 41 3.728 5.103 -6.253 1.00 0.00 H new ATOM 0 HA GLU A 41 2.780 7.781 -6.109 1.00 0.00 H new ATOM 0 HB2 GLU A 41 4.642 6.378 -8.085 1.00 0.00 H new ATOM 0 HB3 GLU A 41 4.424 8.114 -7.991 1.00 0.00 H new ATOM 0 HG2 GLU A 41 5.190 7.995 -5.553 1.00 0.00 H new ATOM 0 HG3 GLU A 41 5.575 6.306 -5.816 1.00 0.00 H new ATOM 636 N ASP A 42 1.489 5.942 -8.478 1.00 0.00 N ATOM 637 CA ASP A 42 0.343 5.848 -9.400 1.00 0.00 C ATOM 638 C ASP A 42 -1.025 5.966 -8.683 1.00 0.00 C ATOM 639 O ASP A 42 -2.070 6.043 -9.331 1.00 0.00 O ATOM 640 CB ASP A 42 0.445 4.538 -10.196 1.00 0.00 C ATOM 641 CG ASP A 42 -0.402 4.568 -11.483 1.00 0.00 C ATOM 642 OD1 ASP A 42 -0.187 5.470 -12.329 1.00 0.00 O ATOM 643 OD2 ASP A 42 -1.244 3.661 -11.682 1.00 0.00 O ATOM 0 H ASP A 42 1.915 5.037 -8.278 1.00 0.00 H new ATOM 0 HA ASP A 42 0.390 6.698 -10.080 1.00 0.00 H new ATOM 0 HB2 ASP A 42 1.488 4.353 -10.454 1.00 0.00 H new ATOM 0 HB3 ASP A 42 0.120 3.708 -9.569 1.00 0.00 H new ATOM 648 N SER A 43 -1.022 6.023 -7.345 1.00 0.00 N ATOM 649 CA SER A 43 -2.173 6.193 -6.444 1.00 0.00 C ATOM 650 C SER A 43 -3.263 5.117 -6.576 1.00 0.00 C ATOM 651 O SER A 43 -4.457 5.414 -6.485 1.00 0.00 O ATOM 652 CB SER A 43 -2.727 7.624 -6.543 1.00 0.00 C ATOM 653 OG SER A 43 -1.692 8.563 -6.298 1.00 0.00 O ATOM 0 H SER A 43 -0.149 5.946 -6.823 1.00 0.00 H new ATOM 0 HA SER A 43 -1.793 6.040 -5.434 1.00 0.00 H new ATOM 0 HB2 SER A 43 -3.153 7.790 -7.532 1.00 0.00 H new ATOM 0 HB3 SER A 43 -3.532 7.762 -5.822 1.00 0.00 H new ATOM 0 HG SER A 43 -2.052 9.472 -6.365 1.00 0.00 H new ATOM 659 N GLN A 44 -2.861 3.851 -6.751 1.00 0.00 N ATOM 660 CA GLN A 44 -3.760 2.680 -6.819 1.00 0.00 C ATOM 661 C GLN A 44 -3.528 1.673 -5.674 1.00 0.00 C ATOM 662 O GLN A 44 -3.761 0.476 -5.829 1.00 0.00 O ATOM 663 CB GLN A 44 -3.737 2.026 -8.215 1.00 0.00 C ATOM 664 CG GLN A 44 -4.002 3.018 -9.357 1.00 0.00 C ATOM 665 CD GLN A 44 -4.386 2.333 -10.672 1.00 0.00 C ATOM 666 OE1 GLN A 44 -4.011 1.205 -10.977 1.00 0.00 O ATOM 667 NE2 GLN A 44 -5.191 2.975 -11.495 1.00 0.00 N ATOM 0 H GLN A 44 -1.877 3.601 -6.852 1.00 0.00 H new ATOM 0 HA GLN A 44 -4.773 3.053 -6.666 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -2.767 1.554 -8.371 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -4.486 1.235 -8.250 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -4.801 3.698 -9.062 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -3.111 3.625 -9.517 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -5.516 3.914 -11.262 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -5.489 2.533 -12.365 1.00 0.00 H new ATOM 676 N PHE A 45 -3.081 2.151 -4.508 1.00 0.00 N ATOM 677 CA PHE A 45 -3.119 1.411 -3.235 1.00 0.00 C ATOM 678 C PHE A 45 -4.550 0.989 -2.805 1.00 0.00 C ATOM 679 O PHE A 45 -4.762 -0.206 -2.569 1.00 0.00 O ATOM 680 CB PHE A 45 -2.395 2.217 -2.138 1.00 0.00 C ATOM 681 CG PHE A 45 -1.016 1.689 -1.786 1.00 0.00 C ATOM 682 CD1 PHE A 45 -0.014 1.613 -2.769 1.00 0.00 C ATOM 683 CD2 PHE A 45 -0.737 1.257 -0.476 1.00 0.00 C ATOM 684 CE1 PHE A 45 1.253 1.105 -2.438 1.00 0.00 C ATOM 685 CE2 PHE A 45 0.524 0.716 -0.159 1.00 0.00 C ATOM 686 CZ PHE A 45 1.522 0.642 -1.141 1.00 0.00 C ATOM 0 H PHE A 45 -2.674 3.082 -4.417 1.00 0.00 H new ATOM 0 HA PHE A 45 -2.588 0.472 -3.390 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -2.303 3.253 -2.465 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -3.011 2.220 -1.239 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -0.218 1.944 -3.776 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -1.494 1.341 0.290 1.00 0.00 H new ATOM 0 HE1 PHE A 45 2.028 1.070 -3.189 1.00 0.00 H new ATOM 0 HE2 PHE A 45 0.722 0.358 0.841 1.00 0.00 H new ATOM 0 HZ PHE A 45 2.492 0.231 -0.901 1.00 0.00 H new ATOM 696 N PRO A 46 -5.544 1.901 -2.696 1.00 0.00 N ATOM 697 CA PRO A 46 -6.901 1.562 -2.244 1.00 0.00 C ATOM 698 C PRO A 46 -7.738 0.868 -3.343 1.00 0.00 C ATOM 699 O PRO A 46 -8.530 1.508 -4.041 1.00 0.00 O ATOM 700 CB PRO A 46 -7.504 2.891 -1.762 1.00 0.00 C ATOM 701 CG PRO A 46 -6.815 3.933 -2.639 1.00 0.00 C ATOM 702 CD PRO A 46 -5.415 3.351 -2.827 1.00 0.00 C ATOM 0 HA PRO A 46 -6.889 0.825 -1.441 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -8.586 2.911 -1.890 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -7.305 3.062 -0.704 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -7.329 4.063 -3.591 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -6.785 4.910 -2.157 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -5.013 3.617 -3.804 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -4.727 3.748 -2.080 1.00 0.00 H new ATOM 710 N ILE A 47 -7.576 -0.454 -3.493 1.00 0.00 N ATOM 711 CA ILE A 47 -8.264 -1.298 -4.495 1.00 0.00 C ATOM 712 C ILE A 47 -8.830 -2.602 -3.887 1.00 0.00 C ATOM 713 O ILE A 47 -8.408 -3.704 -4.236 1.00 0.00 O ATOM 714 CB ILE A 47 -7.359 -1.564 -5.730 1.00 0.00 C ATOM 715 CG1 ILE A 47 -5.979 -2.168 -5.366 1.00 0.00 C ATOM 716 CG2 ILE A 47 -7.187 -0.274 -6.554 1.00 0.00 C ATOM 717 CD1 ILE A 47 -5.321 -2.908 -6.540 1.00 0.00 C ATOM 0 H ILE A 47 -6.941 -0.990 -2.901 1.00 0.00 H new ATOM 0 HA ILE A 47 -9.129 -0.734 -4.845 1.00 0.00 H new ATOM 0 HB ILE A 47 -7.869 -2.316 -6.331 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -5.317 -1.371 -5.029 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -6.099 -2.857 -4.530 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -6.551 -0.475 -7.416 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -8.162 0.072 -6.896 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -6.726 0.495 -5.934 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -4.358 -3.309 -6.224 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -5.966 -3.726 -6.862 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -5.172 -2.216 -7.369 1.00 0.00 H new ATOM 729 N ASN A 48 -9.808 -2.481 -2.979 1.00 0.00 N ATOM 730 CA ASN A 48 -10.413 -3.584 -2.209 1.00 0.00 C ATOM 731 C ASN A 48 -9.364 -4.512 -1.552 1.00 0.00 C ATOM 732 O ASN A 48 -9.102 -5.623 -2.019 1.00 0.00 O ATOM 733 CB ASN A 48 -11.443 -4.350 -3.076 1.00 0.00 C ATOM 734 CG ASN A 48 -12.801 -3.668 -3.135 1.00 0.00 C ATOM 735 OD1 ASN A 48 -12.982 -2.625 -3.748 1.00 0.00 O ATOM 736 ND2 ASN A 48 -13.801 -4.239 -2.497 1.00 0.00 N ATOM 0 H ASN A 48 -10.218 -1.576 -2.749 1.00 0.00 H new ATOM 0 HA ASN A 48 -10.953 -3.142 -1.371 1.00 0.00 H new ATOM 0 HB2 ASN A 48 -11.051 -4.453 -4.088 1.00 0.00 H new ATOM 0 HB3 ASN A 48 -11.566 -5.357 -2.678 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -14.727 -3.812 -2.514 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -13.650 -5.109 -1.986 1.00 0.00 H new ATOM 743 N ILE A 49 -8.798 -4.089 -0.414 1.00 0.00 N ATOM 744 CA ILE A 49 -7.820 -4.876 0.367 1.00 0.00 C ATOM 745 C ILE A 49 -8.371 -6.275 0.722 1.00 0.00 C ATOM 746 O ILE A 49 -7.646 -7.271 0.662 1.00 0.00 O ATOM 747 CB ILE A 49 -7.347 -4.082 1.611 1.00 0.00 C ATOM 748 CG1 ILE A 49 -6.573 -2.815 1.165 1.00 0.00 C ATOM 749 CG2 ILE A 49 -6.457 -4.940 2.534 1.00 0.00 C ATOM 750 CD1 ILE A 49 -6.274 -1.832 2.305 1.00 0.00 C ATOM 0 H ILE A 49 -9.005 -3.180 -0.000 1.00 0.00 H new ATOM 0 HA ILE A 49 -6.941 -5.047 -0.255 1.00 0.00 H new ATOM 0 HB ILE A 49 -8.233 -3.793 2.177 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -5.633 -3.119 0.706 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -7.151 -2.300 0.397 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -6.146 -4.347 3.394 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -7.019 -5.809 2.876 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -5.576 -5.271 1.985 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -5.731 -0.973 1.912 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -7.210 -1.496 2.751 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -5.668 -2.328 3.064 1.00 0.00 H new ATOM 762 N VAL A 50 -9.676 -6.369 1.007 1.00 0.00 N ATOM 763 CA VAL A 50 -10.413 -7.617 1.304 1.00 0.00 C ATOM 764 C VAL A 50 -10.439 -8.604 0.116 1.00 0.00 C ATOM 765 O VAL A 50 -10.594 -9.811 0.318 1.00 0.00 O ATOM 766 CB VAL A 50 -11.843 -7.304 1.808 1.00 0.00 C ATOM 767 CG1 VAL A 50 -12.545 -8.542 2.386 1.00 0.00 C ATOM 768 CG2 VAL A 50 -11.835 -6.253 2.931 1.00 0.00 C ATOM 0 H VAL A 50 -10.278 -5.546 1.040 1.00 0.00 H new ATOM 0 HA VAL A 50 -9.866 -8.120 2.101 1.00 0.00 H new ATOM 0 HB VAL A 50 -12.374 -6.938 0.929 1.00 0.00 H new ATOM 0 HG11 VAL A 50 -13.544 -8.269 2.725 1.00 0.00 H new ATOM 0 HG12 VAL A 50 -12.621 -9.310 1.616 1.00 0.00 H new ATOM 0 HG13 VAL A 50 -11.969 -8.927 3.227 1.00 0.00 H new ATOM 0 HG21 VAL A 50 -12.857 -6.061 3.257 1.00 0.00 H new ATOM 0 HG22 VAL A 50 -11.249 -6.624 3.772 1.00 0.00 H new ATOM 0 HG23 VAL A 50 -11.393 -5.328 2.561 1.00 0.00 H new ATOM 969 N LEU A 63 1.122 -13.887 7.287 1.00 0.00 N ATOM 970 CA LEU A 63 1.650 -13.036 6.207 1.00 0.00 C ATOM 971 C LEU A 63 0.624 -11.990 5.722 1.00 0.00 C ATOM 972 O LEU A 63 0.994 -10.925 5.229 1.00 0.00 O ATOM 973 CB LEU A 63 2.103 -13.951 5.049 1.00 0.00 C ATOM 974 CG LEU A 63 2.776 -13.235 3.859 1.00 0.00 C ATOM 975 CD1 LEU A 63 4.049 -12.491 4.265 1.00 0.00 C ATOM 976 CD2 LEU A 63 3.151 -14.255 2.783 1.00 0.00 C ATOM 0 HA LEU A 63 2.496 -12.465 6.591 1.00 0.00 H new ATOM 0 HB2 LEU A 63 2.798 -14.691 5.445 1.00 0.00 H new ATOM 0 HB3 LEU A 63 1.234 -14.495 4.679 1.00 0.00 H new ATOM 0 HG LEU A 63 2.054 -12.510 3.484 1.00 0.00 H new ATOM 0 HD11 LEU A 63 4.481 -12.006 3.390 1.00 0.00 H new ATOM 0 HD12 LEU A 63 3.807 -11.738 5.015 1.00 0.00 H new ATOM 0 HD13 LEU A 63 4.767 -13.198 4.680 1.00 0.00 H new ATOM 0 HD21 LEU A 63 3.626 -13.743 1.946 1.00 0.00 H new ATOM 0 HD22 LEU A 63 3.843 -14.986 3.200 1.00 0.00 H new ATOM 0 HD23 LEU A 63 2.252 -14.764 2.435 1.00 0.00 H new ATOM 988 N VAL A 64 -0.671 -12.276 5.878 1.00 0.00 N ATOM 989 CA VAL A 64 -1.779 -11.393 5.474 1.00 0.00 C ATOM 990 C VAL A 64 -1.929 -10.180 6.403 1.00 0.00 C ATOM 991 O VAL A 64 -2.265 -9.098 5.926 1.00 0.00 O ATOM 992 CB VAL A 64 -3.098 -12.182 5.368 1.00 0.00 C ATOM 993 CG1 VAL A 64 -4.271 -11.291 4.964 1.00 0.00 C ATOM 994 CG2 VAL A 64 -2.983 -13.293 4.314 1.00 0.00 C ATOM 0 H VAL A 64 -0.991 -13.148 6.299 1.00 0.00 H new ATOM 0 HA VAL A 64 -1.533 -11.002 4.487 1.00 0.00 H new ATOM 0 HB VAL A 64 -3.281 -12.600 6.358 1.00 0.00 H new ATOM 0 HG11 VAL A 64 -5.179 -11.891 4.902 1.00 0.00 H new ATOM 0 HG12 VAL A 64 -4.405 -10.506 5.708 1.00 0.00 H new ATOM 0 HG13 VAL A 64 -4.067 -10.840 3.993 1.00 0.00 H new ATOM 0 HG21 VAL A 64 -3.925 -13.838 4.255 1.00 0.00 H new ATOM 0 HG22 VAL A 64 -2.758 -12.852 3.343 1.00 0.00 H new ATOM 0 HG23 VAL A 64 -2.184 -13.979 4.594 1.00 0.00 H new ATOM 1004 N GLU A 65 -1.630 -10.314 7.700 1.00 0.00 N ATOM 1005 CA GLU A 65 -1.581 -9.187 8.651 1.00 0.00 C ATOM 1006 C GLU A 65 -0.702 -8.016 8.158 1.00 0.00 C ATOM 1007 O GLU A 65 -1.249 -6.932 7.933 1.00 0.00 O ATOM 1008 CB GLU A 65 -1.162 -9.648 10.063 1.00 0.00 C ATOM 1009 CG GLU A 65 -2.366 -9.981 10.954 1.00 0.00 C ATOM 1010 CD GLU A 65 -1.915 -10.220 12.411 1.00 0.00 C ATOM 1011 OE1 GLU A 65 -1.377 -11.314 12.719 1.00 0.00 O ATOM 1012 OE2 GLU A 65 -2.103 -9.310 13.259 1.00 0.00 O ATOM 0 H GLU A 65 -1.413 -11.214 8.127 1.00 0.00 H new ATOM 0 HA GLU A 65 -2.599 -8.803 8.712 1.00 0.00 H new ATOM 0 HB2 GLU A 65 -0.522 -10.526 9.980 1.00 0.00 H new ATOM 0 HB3 GLU A 65 -0.569 -8.865 10.536 1.00 0.00 H new ATOM 0 HG2 GLU A 65 -3.087 -9.164 10.920 1.00 0.00 H new ATOM 0 HG3 GLU A 65 -2.872 -10.869 10.574 1.00 0.00 H new ATOM 1019 N PRO A 66 0.625 -8.178 7.958 1.00 0.00 N ATOM 1020 CA PRO A 66 1.479 -7.088 7.489 1.00 0.00 C ATOM 1021 C PRO A 66 1.097 -6.597 6.086 1.00 0.00 C ATOM 1022 O PRO A 66 1.125 -5.390 5.852 1.00 0.00 O ATOM 1023 CB PRO A 66 2.916 -7.606 7.572 1.00 0.00 C ATOM 1024 CG PRO A 66 2.763 -9.123 7.516 1.00 0.00 C ATOM 1025 CD PRO A 66 1.429 -9.363 8.215 1.00 0.00 C ATOM 0 HA PRO A 66 1.356 -6.203 8.113 1.00 0.00 H new ATOM 0 HB2 PRO A 66 3.523 -7.235 6.746 1.00 0.00 H new ATOM 0 HB3 PRO A 66 3.403 -7.287 8.494 1.00 0.00 H new ATOM 0 HG2 PRO A 66 2.752 -9.489 6.489 1.00 0.00 H new ATOM 0 HG3 PRO A 66 3.582 -9.630 8.026 1.00 0.00 H new ATOM 0 HD2 PRO A 66 0.941 -10.258 7.828 1.00 0.00 H new ATOM 0 HD3 PRO A 66 1.570 -9.514 9.285 1.00 0.00 H new ATOM 1033 N LEU A 67 0.660 -7.484 5.181 1.00 0.00 N ATOM 1034 CA LEU A 67 0.128 -7.123 3.860 1.00 0.00 C ATOM 1035 C LEU A 67 -1.033 -6.116 3.968 1.00 0.00 C ATOM 1036 O LEU A 67 -0.968 -5.032 3.388 1.00 0.00 O ATOM 1037 CB LEU A 67 -0.264 -8.415 3.111 1.00 0.00 C ATOM 1038 CG LEU A 67 -0.928 -8.212 1.734 1.00 0.00 C ATOM 1039 CD1 LEU A 67 -0.017 -7.480 0.744 1.00 0.00 C ATOM 1040 CD2 LEU A 67 -1.297 -9.575 1.141 1.00 0.00 C ATOM 0 H LEU A 67 0.667 -8.490 5.350 1.00 0.00 H new ATOM 0 HA LEU A 67 0.898 -6.611 3.282 1.00 0.00 H new ATOM 0 HB2 LEU A 67 0.632 -9.022 2.977 1.00 0.00 H new ATOM 0 HB3 LEU A 67 -0.945 -8.987 3.742 1.00 0.00 H new ATOM 0 HG LEU A 67 -1.814 -7.598 1.893 1.00 0.00 H new ATOM 0 HD11 LEU A 67 -0.534 -7.364 -0.209 1.00 0.00 H new ATOM 0 HD12 LEU A 67 0.237 -6.497 1.141 1.00 0.00 H new ATOM 0 HD13 LEU A 67 0.895 -8.057 0.594 1.00 0.00 H new ATOM 0 HD21 LEU A 67 -1.767 -9.433 0.168 1.00 0.00 H new ATOM 0 HD22 LEU A 67 -0.396 -10.177 1.025 1.00 0.00 H new ATOM 0 HD23 LEU A 67 -1.992 -10.086 1.808 1.00 0.00 H new ATOM 1052 N CYS A 68 -2.075 -6.444 4.737 1.00 0.00 N ATOM 1053 CA CYS A 68 -3.210 -5.551 4.983 1.00 0.00 C ATOM 1054 C CYS A 68 -2.788 -4.252 5.695 1.00 0.00 C ATOM 1055 O CYS A 68 -3.227 -3.170 5.304 1.00 0.00 O ATOM 1056 CB CYS A 68 -4.288 -6.303 5.779 1.00 0.00 C ATOM 1057 SG CYS A 68 -4.990 -7.644 4.771 1.00 0.00 S ATOM 0 H CYS A 68 -2.155 -7.344 5.210 1.00 0.00 H new ATOM 0 HA CYS A 68 -3.621 -5.248 4.020 1.00 0.00 H new ATOM 0 HB2 CYS A 68 -3.857 -6.712 6.693 1.00 0.00 H new ATOM 0 HB3 CYS A 68 -5.076 -5.613 6.080 1.00 0.00 H new ATOM 0 HG CYS A 68 -5.898 -8.273 5.457 1.00 0.00 H new ATOM 1063 N ARG A 69 -1.911 -4.337 6.709 1.00 0.00 N ATOM 1064 CA ARG A 69 -1.376 -3.187 7.465 1.00 0.00 C ATOM 1065 C ARG A 69 -0.651 -2.179 6.572 1.00 0.00 C ATOM 1066 O ARG A 69 -1.037 -1.013 6.569 1.00 0.00 O ATOM 1067 CB ARG A 69 -0.468 -3.669 8.612 1.00 0.00 C ATOM 1068 CG ARG A 69 -1.250 -4.289 9.782 1.00 0.00 C ATOM 1069 CD ARG A 69 -1.839 -3.217 10.708 1.00 0.00 C ATOM 1070 NE ARG A 69 -2.777 -3.805 11.684 1.00 0.00 N ATOM 1071 CZ ARG A 69 -3.421 -3.176 12.651 1.00 0.00 C ATOM 1072 NH1 ARG A 69 -3.224 -1.913 12.911 1.00 0.00 N ATOM 1073 NH2 ARG A 69 -4.290 -3.811 13.384 1.00 0.00 N ATOM 0 H ARG A 69 -1.543 -5.230 7.036 1.00 0.00 H new ATOM 0 HA ARG A 69 -2.229 -2.660 7.892 1.00 0.00 H new ATOM 0 HB2 ARG A 69 0.237 -4.404 8.224 1.00 0.00 H new ATOM 0 HB3 ARG A 69 0.119 -2.828 8.981 1.00 0.00 H new ATOM 0 HG2 ARG A 69 -2.054 -4.913 9.391 1.00 0.00 H new ATOM 0 HG3 ARG A 69 -0.590 -4.941 10.355 1.00 0.00 H new ATOM 0 HD2 ARG A 69 -1.033 -2.708 11.237 1.00 0.00 H new ATOM 0 HD3 ARG A 69 -2.355 -2.464 10.113 1.00 0.00 H new ATOM 0 HE ARG A 69 -2.947 -4.808 11.603 1.00 0.00 H new ATOM 0 HH11 ARG A 69 -2.554 -1.377 12.359 1.00 0.00 H new ATOM 0 HH12 ARG A 69 -3.740 -1.461 13.666 1.00 0.00 H new ATOM 0 HH21 ARG A 69 -4.476 -4.799 13.213 1.00 0.00 H new ATOM 0 HH22 ARG A 69 -4.784 -3.320 14.129 1.00 0.00 H new ATOM 1087 N ARG A 70 0.368 -2.593 5.807 1.00 0.00 N ATOM 1088 CA ARG A 70 1.162 -1.688 4.945 1.00 0.00 C ATOM 1089 C ARG A 70 0.298 -0.961 3.905 1.00 0.00 C ATOM 1090 O ARG A 70 0.451 0.249 3.724 1.00 0.00 O ATOM 1091 CB ARG A 70 2.312 -2.443 4.257 1.00 0.00 C ATOM 1092 CG ARG A 70 3.408 -3.039 5.161 1.00 0.00 C ATOM 1093 CD ARG A 70 3.788 -2.192 6.386 1.00 0.00 C ATOM 1094 NE ARG A 70 5.028 -2.687 7.017 1.00 0.00 N ATOM 1095 CZ ARG A 70 5.153 -3.656 7.909 1.00 0.00 C ATOM 1096 NH1 ARG A 70 4.131 -4.336 8.342 1.00 0.00 N ATOM 1097 NH2 ARG A 70 6.323 -3.956 8.393 1.00 0.00 N ATOM 0 H ARG A 70 0.671 -3.566 5.764 1.00 0.00 H new ATOM 0 HA ARG A 70 1.587 -0.928 5.601 1.00 0.00 H new ATOM 0 HB2 ARG A 70 1.880 -3.254 3.671 1.00 0.00 H new ATOM 0 HB3 ARG A 70 2.789 -1.761 3.553 1.00 0.00 H new ATOM 0 HG2 ARG A 70 3.077 -4.018 5.507 1.00 0.00 H new ATOM 0 HG3 ARG A 70 4.303 -3.199 4.560 1.00 0.00 H new ATOM 0 HD2 ARG A 70 3.920 -1.153 6.085 1.00 0.00 H new ATOM 0 HD3 ARG A 70 2.975 -2.213 7.112 1.00 0.00 H new ATOM 0 HE ARG A 70 5.892 -2.226 6.731 1.00 0.00 H new ATOM 0 HH11 ARG A 70 3.195 -4.128 7.993 1.00 0.00 H new ATOM 0 HH12 ARG A 70 4.266 -5.076 9.030 1.00 0.00 H new ATOM 0 HH21 ARG A 70 7.149 -3.443 8.085 1.00 0.00 H new ATOM 0 HH22 ARG A 70 6.414 -4.704 9.081 1.00 0.00 H new ATOM 1111 N LEU A 71 -0.643 -1.674 3.280 1.00 0.00 N ATOM 1112 CA LEU A 71 -1.684 -1.104 2.414 1.00 0.00 C ATOM 1113 C LEU A 71 -2.520 -0.048 3.164 1.00 0.00 C ATOM 1114 O LEU A 71 -2.595 1.104 2.734 1.00 0.00 O ATOM 1115 CB LEU A 71 -2.555 -2.242 1.836 1.00 0.00 C ATOM 1116 CG LEU A 71 -2.081 -2.899 0.520 1.00 0.00 C ATOM 1117 CD1 LEU A 71 -2.445 -2.039 -0.690 1.00 0.00 C ATOM 1118 CD2 LEU A 71 -0.581 -3.196 0.445 1.00 0.00 C ATOM 0 H LEU A 71 -0.705 -2.689 3.363 1.00 0.00 H new ATOM 0 HA LEU A 71 -1.212 -0.583 1.581 1.00 0.00 H new ATOM 0 HB2 LEU A 71 -2.636 -3.022 2.593 1.00 0.00 H new ATOM 0 HB3 LEU A 71 -3.559 -1.850 1.675 1.00 0.00 H new ATOM 0 HG LEU A 71 -2.605 -3.855 0.507 1.00 0.00 H new ATOM 0 HD11 LEU A 71 -2.099 -2.527 -1.601 1.00 0.00 H new ATOM 0 HD12 LEU A 71 -3.527 -1.913 -0.735 1.00 0.00 H new ATOM 0 HD13 LEU A 71 -1.970 -1.062 -0.599 1.00 0.00 H new ATOM 0 HD21 LEU A 71 -0.349 -3.656 -0.516 1.00 0.00 H new ATOM 0 HD22 LEU A 71 -0.021 -2.267 0.548 1.00 0.00 H new ATOM 0 HD23 LEU A 71 -0.304 -3.877 1.250 1.00 0.00 H new ATOM 1130 N ASN A 72 -3.116 -0.408 4.305 1.00 0.00 N ATOM 1131 CA ASN A 72 -3.951 0.483 5.120 1.00 0.00 C ATOM 1132 C ASN A 72 -3.211 1.742 5.635 1.00 0.00 C ATOM 1133 O ASN A 72 -3.808 2.818 5.695 1.00 0.00 O ATOM 1134 CB ASN A 72 -4.553 -0.332 6.276 1.00 0.00 C ATOM 1135 CG ASN A 72 -5.555 0.479 7.084 1.00 0.00 C ATOM 1136 OD1 ASN A 72 -6.571 0.934 6.578 1.00 0.00 O ATOM 1137 ND2 ASN A 72 -5.309 0.689 8.358 1.00 0.00 N ATOM 0 H ASN A 72 -3.030 -1.346 4.697 1.00 0.00 H new ATOM 0 HA ASN A 72 -4.742 0.874 4.480 1.00 0.00 H new ATOM 0 HB2 ASN A 72 -5.043 -1.220 5.877 1.00 0.00 H new ATOM 0 HB3 ASN A 72 -3.753 -0.677 6.931 1.00 0.00 H new ATOM 0 HD21 ASN A 72 -5.965 1.230 8.922 1.00 0.00 H new ATOM 0 HD22 ASN A 72 -4.462 0.311 8.783 1.00 0.00 H new ATOM 1144 N THR A 73 -1.921 1.643 5.968 1.00 0.00 N ATOM 1145 CA THR A 73 -1.071 2.787 6.351 1.00 0.00 C ATOM 1146 C THR A 73 -0.995 3.824 5.226 1.00 0.00 C ATOM 1147 O THR A 73 -1.319 4.993 5.444 1.00 0.00 O ATOM 1148 CB THR A 73 0.341 2.324 6.765 1.00 0.00 C ATOM 1149 OG1 THR A 73 0.239 1.503 7.910 1.00 0.00 O ATOM 1150 CG2 THR A 73 1.271 3.478 7.149 1.00 0.00 C ATOM 0 H THR A 73 -1.424 0.752 5.981 1.00 0.00 H new ATOM 0 HA THR A 73 -1.535 3.262 7.216 1.00 0.00 H new ATOM 0 HB THR A 73 0.756 1.808 5.899 1.00 0.00 H new ATOM 0 HG1 THR A 73 -0.158 0.642 7.661 1.00 0.00 H new ATOM 0 HG21 THR A 73 2.247 3.081 7.429 1.00 0.00 H new ATOM 0 HG22 THR A 73 1.384 4.152 6.300 1.00 0.00 H new ATOM 0 HG23 THR A 73 0.846 4.023 7.991 1.00 0.00 H new ATOM 1158 N LEU A 74 -0.598 3.407 4.018 1.00 0.00 N ATOM 1159 CA LEU A 74 -0.463 4.293 2.852 1.00 0.00 C ATOM 1160 C LEU A 74 -1.804 4.772 2.280 1.00 0.00 C ATOM 1161 O LEU A 74 -1.848 5.864 1.709 1.00 0.00 O ATOM 1162 CB LEU A 74 0.392 3.601 1.776 1.00 0.00 C ATOM 1163 CG LEU A 74 1.879 3.988 1.845 1.00 0.00 C ATOM 1164 CD1 LEU A 74 2.504 3.699 3.206 1.00 0.00 C ATOM 1165 CD2 LEU A 74 2.686 3.220 0.803 1.00 0.00 C ATOM 0 H LEU A 74 -0.359 2.436 3.819 1.00 0.00 H new ATOM 0 HA LEU A 74 0.039 5.198 3.194 1.00 0.00 H new ATOM 0 HB2 LEU A 74 0.299 2.521 1.886 1.00 0.00 H new ATOM 0 HB3 LEU A 74 0.002 3.856 0.791 1.00 0.00 H new ATOM 0 HG LEU A 74 1.911 5.061 1.658 1.00 0.00 H new ATOM 0 HD11 LEU A 74 3.554 3.993 3.194 1.00 0.00 H new ATOM 0 HD12 LEU A 74 1.978 4.264 3.975 1.00 0.00 H new ATOM 0 HD13 LEU A 74 2.428 2.633 3.422 1.00 0.00 H new ATOM 0 HD21 LEU A 74 3.735 3.509 0.870 1.00 0.00 H new ATOM 0 HD22 LEU A 74 2.592 2.150 0.987 1.00 0.00 H new ATOM 0 HD23 LEU A 74 2.308 3.452 -0.193 1.00 0.00 H new ATOM 1177 N ASN A 75 -2.907 4.040 2.488 1.00 0.00 N ATOM 1178 CA ASN A 75 -4.260 4.496 2.138 1.00 0.00 C ATOM 1179 C ASN A 75 -4.605 5.863 2.757 1.00 0.00 C ATOM 1180 O ASN A 75 -5.292 6.655 2.108 1.00 0.00 O ATOM 1181 CB ASN A 75 -5.314 3.450 2.548 1.00 0.00 C ATOM 1182 CG ASN A 75 -5.535 2.332 1.543 1.00 0.00 C ATOM 1183 OD1 ASN A 75 -4.805 2.135 0.586 1.00 0.00 O ATOM 1184 ND2 ASN A 75 -6.600 1.585 1.714 1.00 0.00 N ATOM 0 H ASN A 75 -2.886 3.110 2.906 1.00 0.00 H new ATOM 0 HA ASN A 75 -4.274 4.617 1.055 1.00 0.00 H new ATOM 0 HB2 ASN A 75 -5.015 3.009 3.499 1.00 0.00 H new ATOM 0 HB3 ASN A 75 -6.263 3.959 2.717 1.00 0.00 H new ATOM 0 HD21 ASN A 75 -6.815 0.843 1.048 1.00 0.00 H new ATOM 0 HD22 ASN A 75 -7.213 1.746 2.513 1.00 0.00 H new ATOM 1191 N LYS A 76 -4.101 6.174 3.963 1.00 0.00 N ATOM 1192 CA LYS A 76 -4.286 7.480 4.621 1.00 0.00 C ATOM 1193 C LYS A 76 -3.810 8.637 3.727 1.00 0.00 C ATOM 1194 O LYS A 76 -4.556 9.587 3.496 1.00 0.00 O ATOM 1195 CB LYS A 76 -3.582 7.486 5.993 1.00 0.00 C ATOM 1196 CG LYS A 76 -4.117 8.612 6.897 1.00 0.00 C ATOM 1197 CD LYS A 76 -3.217 8.974 8.093 1.00 0.00 C ATOM 1198 CE LYS A 76 -3.060 7.887 9.170 1.00 0.00 C ATOM 1199 NZ LYS A 76 -2.037 6.865 8.824 1.00 0.00 N ATOM 0 H LYS A 76 -3.547 5.519 4.515 1.00 0.00 H new ATOM 0 HA LYS A 76 -5.352 7.635 4.786 1.00 0.00 H new ATOM 0 HB2 LYS A 76 -3.729 6.524 6.483 1.00 0.00 H new ATOM 0 HB3 LYS A 76 -2.508 7.611 5.852 1.00 0.00 H new ATOM 0 HG2 LYS A 76 -4.264 9.505 6.290 1.00 0.00 H new ATOM 0 HG3 LYS A 76 -5.096 8.319 7.275 1.00 0.00 H new ATOM 0 HD2 LYS A 76 -2.227 9.228 7.714 1.00 0.00 H new ATOM 0 HD3 LYS A 76 -3.617 9.871 8.566 1.00 0.00 H new ATOM 0 HE2 LYS A 76 -2.789 8.357 10.115 1.00 0.00 H new ATOM 0 HE3 LYS A 76 -4.020 7.394 9.322 1.00 0.00 H new ATOM 0 HZ1 LYS A 76 -1.707 6.397 9.692 1.00 0.00 H new ATOM 0 HZ2 LYS A 76 -2.455 6.158 8.186 1.00 0.00 H new ATOM 0 HZ3 LYS A 76 -1.233 7.325 8.351 1.00 0.00 H new ATOM 1213 N CYS A 77 -2.591 8.541 3.191 1.00 0.00 N ATOM 1214 CA CYS A 77 -2.018 9.541 2.283 1.00 0.00 C ATOM 1215 C CYS A 77 -2.570 9.441 0.847 1.00 0.00 C ATOM 1216 O CYS A 77 -2.795 10.469 0.208 1.00 0.00 O ATOM 1217 CB CYS A 77 -0.488 9.399 2.277 1.00 0.00 C ATOM 1218 SG CYS A 77 0.182 9.773 3.926 1.00 0.00 S ATOM 0 H CYS A 77 -1.965 7.757 3.377 1.00 0.00 H new ATOM 0 HA CYS A 77 -2.308 10.524 2.654 1.00 0.00 H new ATOM 0 HB2 CYS A 77 -0.210 8.386 1.984 1.00 0.00 H new ATOM 0 HB3 CYS A 77 -0.055 10.074 1.539 1.00 0.00 H new ATOM 0 HG CYS A 77 1.476 9.647 3.908 1.00 0.00 H new ATOM 1224 N ALA A 78 -2.791 8.225 0.333 1.00 0.00 N ATOM 1225 CA ALA A 78 -3.257 7.980 -1.035 1.00 0.00 C ATOM 1226 C ALA A 78 -4.710 8.439 -1.283 1.00 0.00 C ATOM 1227 O ALA A 78 -5.013 8.948 -2.363 1.00 0.00 O ATOM 1228 CB ALA A 78 -3.093 6.487 -1.351 1.00 0.00 C ATOM 0 H ALA A 78 -2.648 7.368 0.868 1.00 0.00 H new ATOM 0 HA ALA A 78 -2.645 8.582 -1.707 1.00 0.00 H new ATOM 0 HB1 ALA A 78 -3.436 6.290 -2.367 1.00 0.00 H new ATOM 0 HB2 ALA A 78 -2.043 6.210 -1.263 1.00 0.00 H new ATOM 0 HB3 ALA A 78 -3.684 5.899 -0.648 1.00 0.00 H new