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= -0.0109 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= -0.101 X(o=-0.1,f=-0.1) 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) USER MOD Single : A 48 ASN : amide:sc= -0.0381 K(o=-0.038,f=-1.9) USER MOD Single : A 68 CYS SG : rot -25:sc= 0.959 USER MOD Single : A 72 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 73 THR OG1 : rot 180:sc= 0 USER MOD Single : A 75 ASN : amide:sc= 0.232 K(o=0.23,f=-1.5) USER MOD Single : A 76 LYS NZ :NH3+ -149:sc= 0 (180deg=-0.612) USER MOD Single : A 77 CYS SG : rot 180:sc= 0.00805 USER MOD ----------------------------------------------------------------- ATOM 274 N ILE A 19 8.116 7.470 8.057 1.00 0.00 N ATOM 275 CA ILE A 19 9.040 6.325 8.117 1.00 0.00 C ATOM 276 C ILE A 19 8.269 5.011 7.913 1.00 0.00 C ATOM 277 O ILE A 19 8.728 4.124 7.194 1.00 0.00 O ATOM 278 CB ILE A 19 9.852 6.315 9.438 1.00 0.00 C ATOM 279 CG1 ILE A 19 10.684 7.603 9.670 1.00 0.00 C ATOM 280 CG2 ILE A 19 10.838 5.130 9.429 1.00 0.00 C ATOM 281 CD1 ILE A 19 9.923 8.798 10.263 1.00 0.00 C ATOM 0 HA ILE A 19 9.763 6.425 7.307 1.00 0.00 H new ATOM 0 HB ILE A 19 9.115 6.238 10.238 1.00 0.00 H new ATOM 0 HG12 ILE A 19 11.514 7.361 10.333 1.00 0.00 H new ATOM 0 HG13 ILE A 19 11.116 7.909 8.717 1.00 0.00 H new ATOM 0 HG21 ILE A 19 11.408 5.124 10.358 1.00 0.00 H new ATOM 0 HG22 ILE A 19 10.284 4.196 9.338 1.00 0.00 H new ATOM 0 HG23 ILE A 19 11.520 5.231 8.585 1.00 0.00 H new ATOM 0 HD11 ILE A 19 10.604 9.641 10.381 1.00 0.00 H new ATOM 0 HD12 ILE A 19 9.110 9.080 9.594 1.00 0.00 H new ATOM 0 HD13 ILE A 19 9.514 8.523 11.235 1.00 0.00 H new ATOM 293 N GLU A 20 7.057 4.905 8.466 1.00 0.00 N ATOM 294 CA GLU A 20 6.120 3.811 8.188 1.00 0.00 C ATOM 295 C GLU A 20 5.849 3.652 6.686 1.00 0.00 C ATOM 296 O GLU A 20 5.799 2.523 6.200 1.00 0.00 O ATOM 297 CB GLU A 20 4.792 4.041 8.927 1.00 0.00 C ATOM 298 CG GLU A 20 4.815 3.608 10.397 1.00 0.00 C ATOM 299 CD GLU A 20 4.778 2.073 10.517 1.00 0.00 C ATOM 300 OE1 GLU A 20 3.702 1.474 10.281 1.00 0.00 O ATOM 301 OE2 GLU A 20 5.825 1.448 10.815 1.00 0.00 O ATOM 0 H GLU A 20 6.693 5.588 9.130 1.00 0.00 H new ATOM 0 HA GLU A 20 6.586 2.893 8.546 1.00 0.00 H new ATOM 0 HB2 GLU A 20 4.537 5.099 8.874 1.00 0.00 H new ATOM 0 HB3 GLU A 20 4.001 3.497 8.411 1.00 0.00 H new ATOM 0 HG2 GLU A 20 5.713 3.993 10.880 1.00 0.00 H new ATOM 0 HG3 GLU A 20 3.962 4.039 10.921 1.00 0.00 H new ATOM 308 N ALA A 21 5.716 4.751 5.934 1.00 0.00 N ATOM 309 CA ALA A 21 5.519 4.695 4.487 1.00 0.00 C ATOM 310 C ALA A 21 6.731 4.105 3.732 1.00 0.00 C ATOM 311 O ALA A 21 6.553 3.290 2.819 1.00 0.00 O ATOM 312 CB ALA A 21 5.140 6.086 3.963 1.00 0.00 C ATOM 0 H ALA A 21 5.742 5.698 6.312 1.00 0.00 H new ATOM 0 HA ALA A 21 4.697 4.006 4.292 1.00 0.00 H new ATOM 0 HB1 ALA A 21 4.994 6.041 2.884 1.00 0.00 H new ATOM 0 HB2 ALA A 21 4.217 6.416 4.441 1.00 0.00 H new ATOM 0 HB3 ALA A 21 5.939 6.791 4.192 1.00 0.00 H new ATOM 318 N LYS A 22 7.960 4.463 4.139 1.00 0.00 N ATOM 319 CA LYS A 22 9.211 3.859 3.641 1.00 0.00 C ATOM 320 C LYS A 22 9.229 2.348 3.895 1.00 0.00 C ATOM 321 O LYS A 22 9.391 1.562 2.962 1.00 0.00 O ATOM 322 CB LYS A 22 10.425 4.556 4.287 1.00 0.00 C ATOM 323 CG LYS A 22 11.750 4.180 3.599 1.00 0.00 C ATOM 324 CD LYS A 22 12.969 4.289 4.529 1.00 0.00 C ATOM 325 CE LYS A 22 12.953 3.148 5.558 1.00 0.00 C ATOM 326 NZ LYS A 22 14.193 3.097 6.375 1.00 0.00 N ATOM 0 H LYS A 22 8.117 5.192 4.835 1.00 0.00 H new ATOM 0 HA LYS A 22 9.268 4.005 2.562 1.00 0.00 H new ATOM 0 HB2 LYS A 22 10.288 5.636 4.240 1.00 0.00 H new ATOM 0 HB3 LYS A 22 10.477 4.286 5.342 1.00 0.00 H new ATOM 0 HG2 LYS A 22 11.679 3.160 3.222 1.00 0.00 H new ATOM 0 HG3 LYS A 22 11.901 4.829 2.736 1.00 0.00 H new ATOM 0 HD2 LYS A 22 13.887 4.248 3.943 1.00 0.00 H new ATOM 0 HD3 LYS A 22 12.960 5.251 5.041 1.00 0.00 H new ATOM 0 HE2 LYS A 22 12.093 3.270 6.217 1.00 0.00 H new ATOM 0 HE3 LYS A 22 12.825 2.198 5.039 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 14.130 2.310 7.052 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 15.013 2.953 5.752 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 14.304 3.992 6.893 1.00 0.00 H new ATOM 340 N GLU A 23 9.036 1.943 5.153 1.00 0.00 N ATOM 341 CA GLU A 23 9.013 0.537 5.577 1.00 0.00 C ATOM 342 C GLU A 23 7.915 -0.279 4.872 1.00 0.00 C ATOM 343 O GLU A 23 8.185 -1.390 4.430 1.00 0.00 O ATOM 344 CB GLU A 23 8.853 0.438 7.103 1.00 0.00 C ATOM 345 CG GLU A 23 10.087 0.910 7.891 1.00 0.00 C ATOM 346 CD GLU A 23 11.333 0.033 7.646 1.00 0.00 C ATOM 347 OE1 GLU A 23 11.283 -1.194 7.904 1.00 0.00 O ATOM 348 OE2 GLU A 23 12.380 0.575 7.215 1.00 0.00 O ATOM 0 H GLU A 23 8.888 2.596 5.923 1.00 0.00 H new ATOM 0 HA GLU A 23 9.970 0.104 5.284 1.00 0.00 H new ATOM 0 HB2 GLU A 23 7.991 1.031 7.407 1.00 0.00 H new ATOM 0 HB3 GLU A 23 8.638 -0.597 7.370 1.00 0.00 H new ATOM 0 HG2 GLU A 23 10.315 1.940 7.615 1.00 0.00 H new ATOM 0 HG3 GLU A 23 9.853 0.909 8.956 1.00 0.00 H new ATOM 355 N ALA A 24 6.704 0.263 4.712 1.00 0.00 N ATOM 356 CA ALA A 24 5.598 -0.366 3.982 1.00 0.00 C ATOM 357 C ALA A 24 5.969 -0.715 2.528 1.00 0.00 C ATOM 358 O ALA A 24 5.824 -1.863 2.100 1.00 0.00 O ATOM 359 CB ALA A 24 4.385 0.575 4.039 1.00 0.00 C ATOM 0 H ALA A 24 6.459 1.175 5.097 1.00 0.00 H new ATOM 0 HA ALA A 24 5.359 -1.316 4.459 1.00 0.00 H new ATOM 0 HB1 ALA A 24 3.550 0.125 3.501 1.00 0.00 H new ATOM 0 HB2 ALA A 24 4.101 0.740 5.078 1.00 0.00 H new ATOM 0 HB3 ALA A 24 4.642 1.529 3.578 1.00 0.00 H new ATOM 365 N CYS A 25 6.457 0.275 1.774 1.00 0.00 N ATOM 366 CA CYS A 25 6.880 0.121 0.383 1.00 0.00 C ATOM 367 C CYS A 25 8.053 -0.873 0.235 1.00 0.00 C ATOM 368 O CYS A 25 8.027 -1.746 -0.633 1.00 0.00 O ATOM 369 CB CYS A 25 7.228 1.519 -0.149 1.00 0.00 C ATOM 370 SG CYS A 25 7.498 1.472 -1.944 1.00 0.00 S ATOM 0 H CYS A 25 6.571 1.226 2.124 1.00 0.00 H new ATOM 0 HA CYS A 25 6.072 -0.311 -0.208 1.00 0.00 H new ATOM 0 HB2 CYS A 25 6.421 2.214 0.085 1.00 0.00 H new ATOM 0 HB3 CYS A 25 8.123 1.891 0.349 1.00 0.00 H new ATOM 0 HG CYS A 25 7.789 2.665 -2.371 1.00 0.00 H new ATOM 376 N ASP A 26 9.079 -0.759 1.085 1.00 0.00 N ATOM 377 CA ASP A 26 10.261 -1.632 1.055 1.00 0.00 C ATOM 378 C ASP A 26 9.963 -3.080 1.498 1.00 0.00 C ATOM 379 O ASP A 26 10.466 -4.027 0.893 1.00 0.00 O ATOM 380 CB ASP A 26 11.367 -1.007 1.913 1.00 0.00 C ATOM 381 CG ASP A 26 12.698 -1.757 1.744 1.00 0.00 C ATOM 382 OD1 ASP A 26 13.303 -1.675 0.648 1.00 0.00 O ATOM 383 OD2 ASP A 26 13.154 -2.414 2.711 1.00 0.00 O ATOM 0 H ASP A 26 9.114 -0.053 1.820 1.00 0.00 H new ATOM 0 HA ASP A 26 10.591 -1.708 0.019 1.00 0.00 H new ATOM 0 HB2 ASP A 26 11.499 0.039 1.635 1.00 0.00 H new ATOM 0 HB3 ASP A 26 11.069 -1.023 2.961 1.00 0.00 H new ATOM 388 N TRP A 27 9.110 -3.274 2.514 1.00 0.00 N ATOM 389 CA TRP A 27 8.676 -4.597 2.976 1.00 0.00 C ATOM 390 C TRP A 27 7.939 -5.377 1.882 1.00 0.00 C ATOM 391 O TRP A 27 8.220 -6.557 1.680 1.00 0.00 O ATOM 392 CB TRP A 27 7.801 -4.482 4.234 1.00 0.00 C ATOM 393 CG TRP A 27 7.294 -5.801 4.732 1.00 0.00 C ATOM 394 CD1 TRP A 27 7.958 -6.627 5.575 1.00 0.00 C ATOM 395 CD2 TRP A 27 6.080 -6.515 4.339 1.00 0.00 C ATOM 396 NE1 TRP A 27 7.252 -7.807 5.712 1.00 0.00 N ATOM 397 CE2 TRP A 27 6.114 -7.813 4.933 1.00 0.00 C ATOM 398 CE3 TRP A 27 4.979 -6.218 3.505 1.00 0.00 C ATOM 399 CZ2 TRP A 27 5.134 -8.781 4.672 1.00 0.00 C ATOM 400 CZ3 TRP A 27 3.979 -7.178 3.250 1.00 0.00 C ATOM 401 CH2 TRP A 27 4.062 -8.461 3.818 1.00 0.00 C ATOM 0 H TRP A 27 8.698 -2.506 3.044 1.00 0.00 H new ATOM 0 HA TRP A 27 9.578 -5.156 3.227 1.00 0.00 H new ATOM 0 HB2 TRP A 27 8.377 -4.001 5.025 1.00 0.00 H new ATOM 0 HB3 TRP A 27 6.952 -3.833 4.018 1.00 0.00 H new ATOM 0 HD1 TRP A 27 8.894 -6.399 6.064 1.00 0.00 H new ATOM 0 HE1 TRP A 27 7.537 -8.579 6.315 1.00 0.00 H new ATOM 0 HE3 TRP A 27 4.902 -5.239 3.055 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 5.201 -9.761 5.121 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 3.143 -6.926 2.614 1.00 0.00 H new ATOM 0 HH2 TRP A 27 3.305 -9.200 3.600 1.00 0.00 H new ATOM 412 N LEU A 28 7.030 -4.731 1.140 1.00 0.00 N ATOM 413 CA LEU A 28 6.254 -5.350 0.055 1.00 0.00 C ATOM 414 C LEU A 28 7.128 -6.030 -1.011 1.00 0.00 C ATOM 415 O LEU A 28 6.817 -7.135 -1.465 1.00 0.00 O ATOM 416 CB LEU A 28 5.372 -4.270 -0.594 1.00 0.00 C ATOM 417 CG LEU A 28 3.942 -4.204 -0.042 1.00 0.00 C ATOM 418 CD1 LEU A 28 3.286 -2.938 -0.593 1.00 0.00 C ATOM 419 CD2 LEU A 28 3.138 -5.431 -0.480 1.00 0.00 C ATOM 0 H LEU A 28 6.809 -3.745 1.279 1.00 0.00 H new ATOM 0 HA LEU A 28 5.646 -6.141 0.494 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.847 -3.299 -0.456 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.326 -4.452 -1.668 1.00 0.00 H new ATOM 0 HG LEU A 28 3.966 -4.186 1.048 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.266 -2.864 -0.217 1.00 0.00 H new ATOM 0 HD12 LEU A 28 3.855 -2.065 -0.274 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.269 -2.981 -1.682 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.127 -5.366 -0.079 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.095 -5.468 -1.569 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.619 -6.334 -0.105 1.00 0.00 H new ATOM 431 N ARG A 29 8.239 -5.387 -1.388 1.00 0.00 N ATOM 432 CA ARG A 29 9.263 -5.932 -2.294 1.00 0.00 C ATOM 433 C ARG A 29 9.879 -7.215 -1.722 1.00 0.00 C ATOM 434 O ARG A 29 9.846 -8.257 -2.378 1.00 0.00 O ATOM 435 CB ARG A 29 10.332 -4.858 -2.572 1.00 0.00 C ATOM 436 CG ARG A 29 9.790 -3.676 -3.400 1.00 0.00 C ATOM 437 CD ARG A 29 10.679 -2.427 -3.303 1.00 0.00 C ATOM 438 NE ARG A 29 12.093 -2.690 -3.651 1.00 0.00 N ATOM 439 CZ ARG A 29 12.644 -2.747 -4.850 1.00 0.00 C ATOM 440 NH1 ARG A 29 11.952 -2.595 -5.945 1.00 0.00 N ATOM 441 NH2 ARG A 29 13.922 -2.962 -4.975 1.00 0.00 N ATOM 0 H ARG A 29 8.459 -4.446 -1.063 1.00 0.00 H new ATOM 0 HA ARG A 29 8.795 -6.202 -3.240 1.00 0.00 H new ATOM 0 HB2 ARG A 29 10.720 -4.484 -1.624 1.00 0.00 H new ATOM 0 HB3 ARG A 29 11.169 -5.313 -3.102 1.00 0.00 H new ATOM 0 HG2 ARG A 29 9.707 -3.977 -4.444 1.00 0.00 H new ATOM 0 HG3 ARG A 29 8.785 -3.429 -3.058 1.00 0.00 H new ATOM 0 HD2 ARG A 29 10.286 -1.656 -3.966 1.00 0.00 H new ATOM 0 HD3 ARG A 29 10.629 -2.031 -2.289 1.00 0.00 H new ATOM 0 HE ARG A 29 12.723 -2.847 -2.864 1.00 0.00 H new ATOM 0 HH11 ARG A 29 10.948 -2.425 -5.894 1.00 0.00 H new ATOM 0 HH12 ARG A 29 12.415 -2.646 -6.852 1.00 0.00 H new ATOM 0 HH21 ARG A 29 14.502 -3.087 -4.145 1.00 0.00 H new ATOM 0 HH22 ARG A 29 14.344 -3.005 -5.903 1.00 0.00 H new ATOM 455 N ALA A 30 10.389 -7.160 -0.488 1.00 0.00 N ATOM 456 CA ALA A 30 10.976 -8.303 0.223 1.00 0.00 C ATOM 457 C ALA A 30 9.985 -9.461 0.474 1.00 0.00 C ATOM 458 O ALA A 30 10.373 -10.632 0.440 1.00 0.00 O ATOM 459 CB ALA A 30 11.577 -7.792 1.538 1.00 0.00 C ATOM 0 H ALA A 30 10.406 -6.299 0.059 1.00 0.00 H new ATOM 0 HA ALA A 30 11.748 -8.733 -0.414 1.00 0.00 H new ATOM 0 HB1 ALA A 30 12.019 -8.625 2.084 1.00 0.00 H new ATOM 0 HB2 ALA A 30 12.346 -7.050 1.323 1.00 0.00 H new ATOM 0 HB3 ALA A 30 10.793 -7.337 2.144 1.00 0.00 H new ATOM 465 N ALA A 31 8.699 -9.155 0.683 1.00 0.00 N ATOM 466 CA ALA A 31 7.604 -10.115 0.849 1.00 0.00 C ATOM 467 C ALA A 31 7.248 -10.897 -0.434 1.00 0.00 C ATOM 468 O ALA A 31 6.504 -11.879 -0.368 1.00 0.00 O ATOM 469 CB ALA A 31 6.382 -9.348 1.369 1.00 0.00 C ATOM 0 H ALA A 31 8.380 -8.188 0.744 1.00 0.00 H new ATOM 0 HA ALA A 31 7.932 -10.875 1.558 1.00 0.00 H new ATOM 0 HB1 ALA A 31 5.549 -10.038 1.503 1.00 0.00 H new ATOM 0 HB2 ALA A 31 6.624 -8.882 2.324 1.00 0.00 H new ATOM 0 HB3 ALA A 31 6.103 -8.578 0.650 1.00 0.00 H new ATOM 475 N GLY A 32 7.767 -10.482 -1.596 1.00 0.00 N ATOM 476 CA GLY A 32 7.515 -11.107 -2.900 1.00 0.00 C ATOM 477 C GLY A 32 6.358 -10.487 -3.692 1.00 0.00 C ATOM 478 O GLY A 32 5.915 -11.085 -4.675 1.00 0.00 O ATOM 0 H GLY A 32 8.392 -9.678 -1.657 1.00 0.00 H new ATOM 0 HA2 GLY A 32 8.423 -11.044 -3.500 1.00 0.00 H new ATOM 0 HA3 GLY A 32 7.307 -12.166 -2.747 1.00 0.00 H new ATOM 482 N PHE A 33 5.870 -9.304 -3.294 1.00 0.00 N ATOM 483 CA PHE A 33 4.751 -8.596 -3.933 1.00 0.00 C ATOM 484 C PHE A 33 5.106 -7.136 -4.312 1.00 0.00 C ATOM 485 O PHE A 33 4.426 -6.197 -3.883 1.00 0.00 O ATOM 486 CB PHE A 33 3.505 -8.691 -3.033 1.00 0.00 C ATOM 487 CG PHE A 33 3.141 -10.089 -2.565 1.00 0.00 C ATOM 488 CD1 PHE A 33 2.594 -11.019 -3.471 1.00 0.00 C ATOM 489 CD2 PHE A 33 3.348 -10.463 -1.222 1.00 0.00 C ATOM 490 CE1 PHE A 33 2.261 -12.316 -3.036 1.00 0.00 C ATOM 491 CE2 PHE A 33 3.015 -11.758 -0.789 1.00 0.00 C ATOM 492 CZ PHE A 33 2.471 -12.685 -1.695 1.00 0.00 C ATOM 0 H PHE A 33 6.254 -8.798 -2.496 1.00 0.00 H new ATOM 0 HA PHE A 33 4.529 -9.085 -4.882 1.00 0.00 H new ATOM 0 HB2 PHE A 33 3.663 -8.063 -2.156 1.00 0.00 H new ATOM 0 HB3 PHE A 33 2.655 -8.275 -3.574 1.00 0.00 H new ATOM 0 HD1 PHE A 33 2.430 -10.737 -4.500 1.00 0.00 H new ATOM 0 HD2 PHE A 33 3.764 -9.752 -0.523 1.00 0.00 H new ATOM 0 HE1 PHE A 33 1.844 -13.028 -3.733 1.00 0.00 H new ATOM 0 HE2 PHE A 33 3.177 -12.041 0.241 1.00 0.00 H new ATOM 0 HZ PHE A 33 2.214 -13.680 -1.362 1.00 0.00 H new ATOM 502 N PRO A 34 6.140 -6.902 -5.151 1.00 0.00 N ATOM 503 CA PRO A 34 6.548 -5.556 -5.564 1.00 0.00 C ATOM 504 C PRO A 34 5.496 -4.841 -6.430 1.00 0.00 C ATOM 505 O PRO A 34 5.496 -3.612 -6.504 1.00 0.00 O ATOM 506 CB PRO A 34 7.867 -5.749 -6.322 1.00 0.00 C ATOM 507 CG PRO A 34 7.739 -7.154 -6.903 1.00 0.00 C ATOM 508 CD PRO A 34 6.976 -7.900 -5.812 1.00 0.00 C ATOM 0 HA PRO A 34 6.662 -4.907 -4.696 1.00 0.00 H new ATOM 0 HB2 PRO A 34 7.994 -5.001 -7.104 1.00 0.00 H new ATOM 0 HB3 PRO A 34 8.728 -5.666 -5.658 1.00 0.00 H new ATOM 0 HG2 PRO A 34 7.196 -7.153 -7.848 1.00 0.00 H new ATOM 0 HG3 PRO A 34 8.713 -7.603 -7.095 1.00 0.00 H new ATOM 0 HD2 PRO A 34 6.368 -8.698 -6.237 1.00 0.00 H new ATOM 0 HD3 PRO A 34 7.662 -8.365 -5.104 1.00 0.00 H new ATOM 516 N GLN A 35 4.566 -5.585 -7.043 1.00 0.00 N ATOM 517 CA GLN A 35 3.434 -5.040 -7.801 1.00 0.00 C ATOM 518 C GLN A 35 2.608 -4.037 -6.979 1.00 0.00 C ATOM 519 O GLN A 35 2.359 -2.924 -7.441 1.00 0.00 O ATOM 520 CB GLN A 35 2.576 -6.180 -8.389 1.00 0.00 C ATOM 521 CG GLN A 35 1.883 -7.100 -7.367 1.00 0.00 C ATOM 522 CD GLN A 35 1.176 -8.268 -8.053 1.00 0.00 C ATOM 523 OE1 GLN A 35 1.749 -9.327 -8.286 1.00 0.00 O ATOM 524 NE2 GLN A 35 -0.083 -8.127 -8.411 1.00 0.00 N ATOM 0 H GLN A 35 4.581 -6.605 -7.025 1.00 0.00 H new ATOM 0 HA GLN A 35 3.836 -4.468 -8.638 1.00 0.00 H new ATOM 0 HB2 GLN A 35 1.811 -5.739 -9.029 1.00 0.00 H new ATOM 0 HB3 GLN A 35 3.211 -6.793 -9.028 1.00 0.00 H new ATOM 0 HG2 GLN A 35 2.621 -7.483 -6.662 1.00 0.00 H new ATOM 0 HG3 GLN A 35 1.160 -6.524 -6.790 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -0.572 -7.252 -8.223 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -0.570 -8.893 -8.876 1.00 0.00 H new ATOM 533 N TYR A 36 2.231 -4.385 -5.741 1.00 0.00 N ATOM 534 CA TYR A 36 1.452 -3.495 -4.879 1.00 0.00 C ATOM 535 C TYR A 36 2.247 -2.241 -4.504 1.00 0.00 C ATOM 536 O TYR A 36 1.687 -1.150 -4.536 1.00 0.00 O ATOM 537 CB TYR A 36 0.953 -4.238 -3.630 1.00 0.00 C ATOM 538 CG TYR A 36 0.117 -5.480 -3.904 1.00 0.00 C ATOM 539 CD1 TYR A 36 -0.972 -5.430 -4.800 1.00 0.00 C ATOM 540 CD2 TYR A 36 0.425 -6.690 -3.251 1.00 0.00 C ATOM 541 CE1 TYR A 36 -1.725 -6.592 -5.063 1.00 0.00 C ATOM 542 CE2 TYR A 36 -0.324 -7.853 -3.512 1.00 0.00 C ATOM 543 CZ TYR A 36 -1.400 -7.807 -4.426 1.00 0.00 C ATOM 544 OH TYR A 36 -2.126 -8.926 -4.699 1.00 0.00 O ATOM 0 H TYR A 36 2.457 -5.284 -5.315 1.00 0.00 H new ATOM 0 HA TYR A 36 0.578 -3.167 -5.442 1.00 0.00 H new ATOM 0 HB2 TYR A 36 1.816 -4.526 -3.029 1.00 0.00 H new ATOM 0 HB3 TYR A 36 0.362 -3.548 -3.028 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -1.229 -4.500 -5.285 1.00 0.00 H new ATOM 0 HD2 TYR A 36 1.242 -6.725 -2.545 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -2.554 -6.552 -5.755 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -0.076 -8.779 -3.014 1.00 0.00 H new ATOM 0 HH TYR A 36 -1.774 -9.679 -4.180 1.00 0.00 H new ATOM 554 N ALA A 37 3.553 -2.360 -4.234 1.00 0.00 N ATOM 555 CA ALA A 37 4.431 -1.217 -3.954 1.00 0.00 C ATOM 556 C ALA A 37 4.484 -0.221 -5.129 1.00 0.00 C ATOM 557 O ALA A 37 4.348 0.988 -4.925 1.00 0.00 O ATOM 558 CB ALA A 37 5.826 -1.731 -3.580 1.00 0.00 C ATOM 0 H ALA A 37 4.034 -3.259 -4.203 1.00 0.00 H new ATOM 0 HA ALA A 37 4.019 -0.661 -3.111 1.00 0.00 H new ATOM 0 HB1 ALA A 37 6.481 -0.885 -3.371 1.00 0.00 H new ATOM 0 HB2 ALA A 37 5.756 -2.363 -2.695 1.00 0.00 H new ATOM 0 HB3 ALA A 37 6.234 -2.311 -4.408 1.00 0.00 H new ATOM 564 N GLN A 38 4.621 -0.714 -6.367 1.00 0.00 N ATOM 565 CA GLN A 38 4.606 0.114 -7.582 1.00 0.00 C ATOM 566 C GLN A 38 3.298 0.907 -7.764 1.00 0.00 C ATOM 567 O GLN A 38 3.341 2.050 -8.227 1.00 0.00 O ATOM 568 CB GLN A 38 4.886 -0.760 -8.816 1.00 0.00 C ATOM 569 CG GLN A 38 6.353 -1.213 -8.917 1.00 0.00 C ATOM 570 CD GLN A 38 7.306 -0.048 -9.186 1.00 0.00 C ATOM 571 OE1 GLN A 38 8.011 0.436 -8.310 1.00 0.00 O ATOM 572 NE2 GLN A 38 7.359 0.461 -10.402 1.00 0.00 N ATOM 0 H GLN A 38 4.747 -1.708 -6.556 1.00 0.00 H new ATOM 0 HA GLN A 38 5.396 0.856 -7.469 1.00 0.00 H new ATOM 0 HB2 GLN A 38 4.242 -1.639 -8.784 1.00 0.00 H new ATOM 0 HB3 GLN A 38 4.622 -0.203 -9.715 1.00 0.00 H new ATOM 0 HG2 GLN A 38 6.642 -1.709 -7.990 1.00 0.00 H new ATOM 0 HG3 GLN A 38 6.449 -1.949 -9.715 1.00 0.00 H new ATOM 0 HE21 GLN A 38 6.779 0.070 -11.144 1.00 0.00 H new ATOM 0 HE22 GLN A 38 7.980 1.245 -10.600 1.00 0.00 H new ATOM 581 N LEU A 39 2.149 0.364 -7.340 1.00 0.00 N ATOM 582 CA LEU A 39 0.850 1.055 -7.376 1.00 0.00 C ATOM 583 C LEU A 39 0.781 2.319 -6.486 1.00 0.00 C ATOM 584 O LEU A 39 -0.167 3.093 -6.631 1.00 0.00 O ATOM 585 CB LEU A 39 -0.302 0.070 -7.063 1.00 0.00 C ATOM 586 CG LEU A 39 -0.969 -0.543 -8.311 1.00 0.00 C ATOM 587 CD1 LEU A 39 -0.071 -1.506 -9.086 1.00 0.00 C ATOM 588 CD2 LEU A 39 -2.217 -1.328 -7.901 1.00 0.00 C ATOM 0 H LEU A 39 2.093 -0.580 -6.957 1.00 0.00 H new ATOM 0 HA LEU A 39 0.731 1.422 -8.395 1.00 0.00 H new ATOM 0 HB2 LEU A 39 0.084 -0.736 -6.439 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -1.061 0.590 -6.478 1.00 0.00 H new ATOM 0 HG LEU A 39 -1.201 0.303 -8.958 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -0.613 -1.894 -9.949 1.00 0.00 H new ATOM 0 HD12 LEU A 39 0.821 -0.979 -9.425 1.00 0.00 H new ATOM 0 HD13 LEU A 39 0.220 -2.333 -8.438 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -2.684 -1.758 -8.787 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -1.935 -2.127 -7.215 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -2.922 -0.659 -7.409 1.00 0.00 H new ATOM 600 N TYR A 40 1.761 2.585 -5.609 1.00 0.00 N ATOM 601 CA TYR A 40 1.855 3.849 -4.857 1.00 0.00 C ATOM 602 C TYR A 40 2.059 5.051 -5.790 1.00 0.00 C ATOM 603 O TYR A 40 1.343 6.049 -5.694 1.00 0.00 O ATOM 604 CB TYR A 40 2.996 3.780 -3.826 1.00 0.00 C ATOM 605 CG TYR A 40 3.107 4.963 -2.874 1.00 0.00 C ATOM 606 CD1 TYR A 40 1.964 5.484 -2.227 1.00 0.00 C ATOM 607 CD2 TYR A 40 4.376 5.505 -2.586 1.00 0.00 C ATOM 608 CE1 TYR A 40 2.091 6.546 -1.309 1.00 0.00 C ATOM 609 CE2 TYR A 40 4.508 6.561 -1.662 1.00 0.00 C ATOM 610 CZ TYR A 40 3.363 7.085 -1.020 1.00 0.00 C ATOM 611 OH TYR A 40 3.479 8.101 -0.122 1.00 0.00 O ATOM 0 H TYR A 40 2.513 1.929 -5.400 1.00 0.00 H new ATOM 0 HA TYR A 40 0.909 3.989 -4.334 1.00 0.00 H new ATOM 0 HB2 TYR A 40 2.870 2.873 -3.234 1.00 0.00 H new ATOM 0 HB3 TYR A 40 3.939 3.682 -4.363 1.00 0.00 H new ATOM 0 HD1 TYR A 40 0.990 5.067 -2.437 1.00 0.00 H new ATOM 0 HD2 TYR A 40 5.253 5.109 -3.077 1.00 0.00 H new ATOM 0 HE1 TYR A 40 1.213 6.948 -0.826 1.00 0.00 H new ATOM 0 HE2 TYR A 40 5.484 6.970 -1.445 1.00 0.00 H new ATOM 0 HH TYR A 40 4.421 8.356 -0.036 1.00 0.00 H new ATOM 621 N GLU A 41 3.004 4.946 -6.730 1.00 0.00 N ATOM 622 CA GLU A 41 3.303 5.993 -7.718 1.00 0.00 C ATOM 623 C GLU A 41 2.172 6.174 -8.753 1.00 0.00 C ATOM 624 O GLU A 41 2.001 7.264 -9.303 1.00 0.00 O ATOM 625 CB GLU A 41 4.623 5.671 -8.442 1.00 0.00 C ATOM 626 CG GLU A 41 5.841 5.516 -7.513 1.00 0.00 C ATOM 627 CD GLU A 41 6.130 6.766 -6.651 1.00 0.00 C ATOM 628 OE1 GLU A 41 6.042 7.910 -7.160 1.00 0.00 O ATOM 629 OE2 GLU A 41 6.482 6.609 -5.456 1.00 0.00 O ATOM 0 H GLU A 41 3.593 4.119 -6.829 1.00 0.00 H new ATOM 0 HA GLU A 41 3.395 6.931 -7.171 1.00 0.00 H new ATOM 0 HB2 GLU A 41 4.496 4.749 -9.010 1.00 0.00 H new ATOM 0 HB3 GLU A 41 4.830 6.463 -9.162 1.00 0.00 H new ATOM 0 HG2 GLU A 41 5.678 4.662 -6.855 1.00 0.00 H new ATOM 0 HG3 GLU A 41 6.720 5.291 -8.116 1.00 0.00 H new ATOM 636 N ASP A 42 1.363 5.132 -8.986 1.00 0.00 N ATOM 637 CA ASP A 42 0.136 5.184 -9.797 1.00 0.00 C ATOM 638 C ASP A 42 -1.092 5.720 -9.019 1.00 0.00 C ATOM 639 O ASP A 42 -2.152 5.927 -9.617 1.00 0.00 O ATOM 640 CB ASP A 42 -0.172 3.787 -10.362 1.00 0.00 C ATOM 641 CG ASP A 42 0.903 3.277 -11.338 1.00 0.00 C ATOM 642 OD1 ASP A 42 1.259 4.009 -12.294 1.00 0.00 O ATOM 643 OD2 ASP A 42 1.362 2.120 -11.184 1.00 0.00 O ATOM 0 H ASP A 42 1.548 4.204 -8.606 1.00 0.00 H new ATOM 0 HA ASP A 42 0.324 5.889 -10.606 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -0.268 3.082 -9.537 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -1.134 3.813 -10.873 1.00 0.00 H new ATOM 648 N SER A 43 -0.968 5.956 -7.707 1.00 0.00 N ATOM 649 CA SER A 43 -2.042 6.359 -6.777 1.00 0.00 C ATOM 650 C SER A 43 -3.205 5.349 -6.685 1.00 0.00 C ATOM 651 O SER A 43 -4.373 5.734 -6.591 1.00 0.00 O ATOM 652 CB SER A 43 -2.533 7.790 -7.077 1.00 0.00 C ATOM 653 OG SER A 43 -1.462 8.726 -7.102 1.00 0.00 O ATOM 0 H SER A 43 -0.068 5.867 -7.235 1.00 0.00 H new ATOM 0 HA SER A 43 -1.594 6.359 -5.783 1.00 0.00 H new ATOM 0 HB2 SER A 43 -3.048 7.803 -8.037 1.00 0.00 H new ATOM 0 HB3 SER A 43 -3.259 8.090 -6.322 1.00 0.00 H new ATOM 0 HG SER A 43 -1.813 9.620 -7.297 1.00 0.00 H new ATOM 659 N GLN A 44 -2.896 4.044 -6.701 1.00 0.00 N ATOM 660 CA GLN A 44 -3.862 2.930 -6.693 1.00 0.00 C ATOM 661 C GLN A 44 -3.696 1.960 -5.500 1.00 0.00 C ATOM 662 O GLN A 44 -4.111 0.808 -5.580 1.00 0.00 O ATOM 663 CB GLN A 44 -3.853 2.198 -8.051 1.00 0.00 C ATOM 664 CG GLN A 44 -4.257 3.100 -9.227 1.00 0.00 C ATOM 665 CD GLN A 44 -4.640 2.293 -10.467 1.00 0.00 C ATOM 666 OE1 GLN A 44 -3.874 1.496 -10.993 1.00 0.00 O ATOM 667 NE2 GLN A 44 -5.841 2.460 -10.985 1.00 0.00 N ATOM 0 H GLN A 44 -1.929 3.721 -6.721 1.00 0.00 H new ATOM 0 HA GLN A 44 -4.847 3.374 -6.547 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -2.856 1.798 -8.234 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -4.534 1.348 -8.003 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -5.097 3.727 -8.930 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -3.431 3.768 -9.471 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -6.492 3.120 -10.560 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -6.119 1.929 -11.811 1.00 0.00 H new ATOM 676 N PHE A 45 -3.120 2.394 -4.373 1.00 0.00 N ATOM 677 CA PHE A 45 -3.200 1.654 -3.097 1.00 0.00 C ATOM 678 C PHE A 45 -4.642 1.380 -2.598 1.00 0.00 C ATOM 679 O PHE A 45 -4.917 0.243 -2.199 1.00 0.00 O ATOM 680 CB PHE A 45 -2.357 2.347 -2.010 1.00 0.00 C ATOM 681 CG PHE A 45 -1.030 1.660 -1.755 1.00 0.00 C ATOM 682 CD1 PHE A 45 -0.064 1.618 -2.775 1.00 0.00 C ATOM 683 CD2 PHE A 45 -0.759 1.043 -0.518 1.00 0.00 C ATOM 684 CE1 PHE A 45 1.164 0.977 -2.554 1.00 0.00 C ATOM 685 CE2 PHE A 45 0.479 0.405 -0.304 1.00 0.00 C ATOM 686 CZ PHE A 45 1.438 0.362 -1.325 1.00 0.00 C ATOM 0 H PHE A 45 -2.587 3.262 -4.314 1.00 0.00 H new ATOM 0 HA PHE A 45 -2.782 0.669 -3.305 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -2.173 3.380 -2.305 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -2.927 2.378 -1.082 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -0.267 2.080 -3.730 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -1.501 1.059 0.267 1.00 0.00 H new ATOM 0 HE1 PHE A 45 1.906 0.957 -3.339 1.00 0.00 H new ATOM 0 HE2 PHE A 45 0.690 -0.053 0.651 1.00 0.00 H new ATOM 0 HZ PHE A 45 2.380 -0.141 -1.166 1.00 0.00 H new ATOM 696 N PRO A 46 -5.572 2.362 -2.574 1.00 0.00 N ATOM 697 CA PRO A 46 -6.940 2.154 -2.088 1.00 0.00 C ATOM 698 C PRO A 46 -7.845 1.474 -3.138 1.00 0.00 C ATOM 699 O PRO A 46 -8.679 2.116 -3.779 1.00 0.00 O ATOM 700 CB PRO A 46 -7.418 3.549 -1.657 1.00 0.00 C ATOM 701 CG PRO A 46 -6.694 4.481 -2.624 1.00 0.00 C ATOM 702 CD PRO A 46 -5.351 3.784 -2.829 1.00 0.00 C ATOM 0 HA PRO A 46 -6.981 1.456 -1.251 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -8.501 3.646 -1.739 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -7.156 3.762 -0.621 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -7.239 4.592 -3.562 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -6.571 5.480 -2.206 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -4.984 3.943 -3.843 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -4.599 4.186 -2.151 1.00 0.00 H new ATOM 710 N ILE A 47 -7.687 0.155 -3.305 1.00 0.00 N ATOM 711 CA ILE A 47 -8.434 -0.691 -4.263 1.00 0.00 C ATOM 712 C ILE A 47 -9.014 -1.960 -3.608 1.00 0.00 C ATOM 713 O ILE A 47 -8.833 -3.074 -4.099 1.00 0.00 O ATOM 714 CB ILE A 47 -7.600 -0.991 -5.537 1.00 0.00 C ATOM 715 CG1 ILE A 47 -6.261 -1.703 -5.224 1.00 0.00 C ATOM 716 CG2 ILE A 47 -7.397 0.307 -6.341 1.00 0.00 C ATOM 717 CD1 ILE A 47 -5.557 -2.249 -6.472 1.00 0.00 C ATOM 0 H ILE A 47 -7.011 -0.379 -2.759 1.00 0.00 H new ATOM 0 HA ILE A 47 -9.299 -0.113 -4.589 1.00 0.00 H new ATOM 0 HB ILE A 47 -8.162 -1.696 -6.150 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -5.596 -1.004 -4.717 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -6.448 -2.524 -4.532 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -6.811 0.093 -7.235 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -8.367 0.711 -6.631 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -6.869 1.037 -5.727 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -4.626 -2.735 -6.181 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -6.204 -2.972 -6.968 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -5.340 -1.428 -7.155 1.00 0.00 H new ATOM 729 N ASN A 48 -9.742 -1.788 -2.498 1.00 0.00 N ATOM 730 CA ASN A 48 -10.368 -2.856 -1.704 1.00 0.00 C ATOM 731 C ASN A 48 -9.335 -3.879 -1.171 1.00 0.00 C ATOM 732 O ASN A 48 -9.182 -4.983 -1.704 1.00 0.00 O ATOM 733 CB ASN A 48 -11.536 -3.463 -2.518 1.00 0.00 C ATOM 734 CG ASN A 48 -12.395 -4.445 -1.741 1.00 0.00 C ATOM 735 OD1 ASN A 48 -12.192 -4.712 -0.567 1.00 0.00 O ATOM 736 ND2 ASN A 48 -13.399 -5.009 -2.374 1.00 0.00 N ATOM 0 H ASN A 48 -9.919 -0.861 -2.111 1.00 0.00 H new ATOM 0 HA ASN A 48 -10.796 -2.443 -0.791 1.00 0.00 H new ATOM 0 HB2 ASN A 48 -12.169 -2.654 -2.882 1.00 0.00 H new ATOM 0 HB3 ASN A 48 -11.129 -3.968 -3.394 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -14.005 -5.667 -1.885 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -13.572 -4.789 -3.355 1.00 0.00 H new ATOM 743 N ILE A 49 -8.618 -3.504 -0.099 1.00 0.00 N ATOM 744 CA ILE A 49 -7.511 -4.283 0.502 1.00 0.00 C ATOM 745 C ILE A 49 -7.934 -5.733 0.795 1.00 0.00 C ATOM 746 O ILE A 49 -7.229 -6.673 0.425 1.00 0.00 O ATOM 747 CB ILE A 49 -6.946 -3.605 1.780 1.00 0.00 C ATOM 748 CG1 ILE A 49 -6.589 -2.115 1.567 1.00 0.00 C ATOM 749 CG2 ILE A 49 -5.695 -4.365 2.271 1.00 0.00 C ATOM 750 CD1 ILE A 49 -6.096 -1.414 2.844 1.00 0.00 C ATOM 0 H ILE A 49 -8.794 -2.627 0.391 1.00 0.00 H new ATOM 0 HA ILE A 49 -6.710 -4.307 -0.237 1.00 0.00 H new ATOM 0 HB ILE A 49 -7.736 -3.645 2.530 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -5.818 -2.040 0.800 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -7.466 -1.590 1.189 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -5.305 -3.883 3.168 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -5.963 -5.396 2.501 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -4.933 -4.353 1.492 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -5.864 -0.373 2.621 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -6.874 -1.457 3.606 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -5.200 -1.915 3.211 1.00 0.00 H new ATOM 762 N VAL A 50 -9.094 -5.926 1.437 1.00 0.00 N ATOM 763 CA VAL A 50 -9.620 -7.254 1.812 1.00 0.00 C ATOM 764 C VAL A 50 -9.874 -8.175 0.608 1.00 0.00 C ATOM 765 O VAL A 50 -9.712 -9.388 0.736 1.00 0.00 O ATOM 766 CB VAL A 50 -10.843 -7.134 2.749 1.00 0.00 C ATOM 767 CG1 VAL A 50 -12.034 -6.403 2.126 1.00 0.00 C ATOM 768 CG2 VAL A 50 -11.331 -8.490 3.272 1.00 0.00 C ATOM 0 H VAL A 50 -9.704 -5.158 1.716 1.00 0.00 H new ATOM 0 HA VAL A 50 -8.831 -7.750 2.378 1.00 0.00 H new ATOM 0 HB VAL A 50 -10.466 -6.536 3.579 1.00 0.00 H new ATOM 0 HG11 VAL A 50 -12.852 -6.360 2.846 1.00 0.00 H new ATOM 0 HG12 VAL A 50 -11.737 -5.390 1.853 1.00 0.00 H new ATOM 0 HG13 VAL A 50 -12.363 -6.937 1.235 1.00 0.00 H new ATOM 0 HG21 VAL A 50 -12.191 -8.340 3.924 1.00 0.00 H new ATOM 0 HG22 VAL A 50 -11.618 -9.122 2.432 1.00 0.00 H new ATOM 0 HG23 VAL A 50 -10.531 -8.973 3.832 1.00 0.00 H new ATOM 969 N LEU A 63 1.102 -13.980 6.880 1.00 0.00 N ATOM 970 CA LEU A 63 1.651 -13.165 5.778 1.00 0.00 C ATOM 971 C LEU A 63 0.671 -12.054 5.338 1.00 0.00 C ATOM 972 O LEU A 63 1.076 -10.997 4.856 1.00 0.00 O ATOM 973 CB LEU A 63 2.001 -14.094 4.590 1.00 0.00 C ATOM 974 CG LEU A 63 3.333 -13.812 3.863 1.00 0.00 C ATOM 975 CD1 LEU A 63 3.477 -12.378 3.354 1.00 0.00 C ATOM 976 CD2 LEU A 63 4.541 -14.132 4.748 1.00 0.00 C ATOM 0 HA LEU A 63 2.552 -12.664 6.131 1.00 0.00 H new ATOM 0 HB2 LEU A 63 2.023 -15.121 4.955 1.00 0.00 H new ATOM 0 HB3 LEU A 63 1.194 -14.032 3.860 1.00 0.00 H new ATOM 0 HG LEU A 63 3.309 -14.473 2.997 1.00 0.00 H new ATOM 0 HD11 LEU A 63 4.440 -12.264 2.856 1.00 0.00 H new ATOM 0 HD12 LEU A 63 2.675 -12.160 2.648 1.00 0.00 H new ATOM 0 HD13 LEU A 63 3.419 -11.686 4.194 1.00 0.00 H new ATOM 0 HD21 LEU A 63 5.459 -13.920 4.200 1.00 0.00 H new ATOM 0 HD22 LEU A 63 4.505 -13.518 5.648 1.00 0.00 H new ATOM 0 HD23 LEU A 63 4.519 -15.186 5.026 1.00 0.00 H new ATOM 988 N VAL A 64 -0.632 -12.282 5.525 1.00 0.00 N ATOM 989 CA VAL A 64 -1.714 -11.342 5.185 1.00 0.00 C ATOM 990 C VAL A 64 -1.821 -10.187 6.197 1.00 0.00 C ATOM 991 O VAL A 64 -2.182 -9.076 5.815 1.00 0.00 O ATOM 992 CB VAL A 64 -3.051 -12.092 5.016 1.00 0.00 C ATOM 993 CG1 VAL A 64 -4.189 -11.161 4.593 1.00 0.00 C ATOM 994 CG2 VAL A 64 -2.937 -13.181 3.937 1.00 0.00 C ATOM 0 H VAL A 64 -0.978 -13.152 5.930 1.00 0.00 H new ATOM 0 HA VAL A 64 -1.466 -10.882 4.228 1.00 0.00 H new ATOM 0 HB VAL A 64 -3.272 -12.526 5.991 1.00 0.00 H new ATOM 0 HG11 VAL A 64 -5.109 -11.736 4.487 1.00 0.00 H new ATOM 0 HG12 VAL A 64 -4.328 -10.389 5.350 1.00 0.00 H new ATOM 0 HG13 VAL A 64 -3.942 -10.694 3.640 1.00 0.00 H new ATOM 0 HG21 VAL A 64 -3.893 -13.695 3.837 1.00 0.00 H new ATOM 0 HG22 VAL A 64 -2.670 -12.723 2.985 1.00 0.00 H new ATOM 0 HG23 VAL A 64 -2.167 -13.898 4.223 1.00 0.00 H new ATOM 1004 N GLU A 65 -1.450 -10.397 7.463 1.00 0.00 N ATOM 1005 CA GLU A 65 -1.388 -9.367 8.517 1.00 0.00 C ATOM 1006 C GLU A 65 -0.550 -8.123 8.131 1.00 0.00 C ATOM 1007 O GLU A 65 -1.095 -7.016 8.129 1.00 0.00 O ATOM 1008 CB GLU A 65 -0.912 -9.983 9.853 1.00 0.00 C ATOM 1009 CG GLU A 65 -1.997 -10.010 10.935 1.00 0.00 C ATOM 1010 CD GLU A 65 -3.114 -11.032 10.644 1.00 0.00 C ATOM 1011 OE1 GLU A 65 -4.118 -10.667 9.985 1.00 0.00 O ATOM 1012 OE2 GLU A 65 -3.019 -12.188 11.126 1.00 0.00 O ATOM 0 H GLU A 65 -1.174 -11.319 7.799 1.00 0.00 H new ATOM 0 HA GLU A 65 -2.405 -8.997 8.643 1.00 0.00 H new ATOM 0 HB2 GLU A 65 -0.566 -11.000 9.672 1.00 0.00 H new ATOM 0 HB3 GLU A 65 -0.057 -9.416 10.221 1.00 0.00 H new ATOM 0 HG2 GLU A 65 -1.538 -10.245 11.895 1.00 0.00 H new ATOM 0 HG3 GLU A 65 -2.436 -9.017 11.026 1.00 0.00 H new ATOM 1019 N PRO A 66 0.747 -8.234 7.770 1.00 0.00 N ATOM 1020 CA PRO A 66 1.508 -7.088 7.270 1.00 0.00 C ATOM 1021 C PRO A 66 0.977 -6.582 5.919 1.00 0.00 C ATOM 1022 O PRO A 66 0.937 -5.369 5.706 1.00 0.00 O ATOM 1023 CB PRO A 66 2.966 -7.551 7.207 1.00 0.00 C ATOM 1024 CG PRO A 66 2.861 -9.071 7.082 1.00 0.00 C ATOM 1025 CD PRO A 66 1.597 -9.411 7.861 1.00 0.00 C ATOM 0 HA PRO A 66 1.409 -6.226 7.929 1.00 0.00 H new ATOM 0 HB2 PRO A 66 3.488 -7.115 6.355 1.00 0.00 H new ATOM 0 HB3 PRO A 66 3.517 -7.260 8.101 1.00 0.00 H new ATOM 0 HG2 PRO A 66 2.785 -9.383 6.040 1.00 0.00 H new ATOM 0 HG3 PRO A 66 3.736 -9.569 7.501 1.00 0.00 H new ATOM 0 HD2 PRO A 66 1.101 -10.285 7.439 1.00 0.00 H new ATOM 0 HD3 PRO A 66 1.829 -9.646 8.900 1.00 0.00 H new ATOM 1033 N LEU A 67 0.502 -7.467 5.033 1.00 0.00 N ATOM 1034 CA LEU A 67 -0.103 -7.097 3.745 1.00 0.00 C ATOM 1035 C LEU A 67 -1.406 -6.274 3.883 1.00 0.00 C ATOM 1036 O LEU A 67 -1.738 -5.538 2.961 1.00 0.00 O ATOM 1037 CB LEU A 67 -0.304 -8.369 2.897 1.00 0.00 C ATOM 1038 CG LEU A 67 -0.855 -8.164 1.469 1.00 0.00 C ATOM 1039 CD1 LEU A 67 0.046 -7.288 0.597 1.00 0.00 C ATOM 1040 CD2 LEU A 67 -1.007 -9.519 0.776 1.00 0.00 C ATOM 0 H LEU A 67 0.527 -8.474 5.192 1.00 0.00 H new ATOM 0 HA LEU A 67 0.588 -6.426 3.234 1.00 0.00 H new ATOM 0 HB2 LEU A 67 0.654 -8.885 2.823 1.00 0.00 H new ATOM 0 HB3 LEU A 67 -0.983 -9.033 3.433 1.00 0.00 H new ATOM 0 HG LEU A 67 -1.814 -7.659 1.581 1.00 0.00 H new ATOM 0 HD11 LEU A 67 -0.397 -7.183 -0.393 1.00 0.00 H new ATOM 0 HD12 LEU A 67 0.150 -6.304 1.054 1.00 0.00 H new ATOM 0 HD13 LEU A 67 1.028 -7.752 0.508 1.00 0.00 H new ATOM 0 HD21 LEU A 67 -1.396 -9.371 -0.231 1.00 0.00 H new ATOM 0 HD22 LEU A 67 -0.036 -10.011 0.721 1.00 0.00 H new ATOM 0 HD23 LEU A 67 -1.698 -10.143 1.344 1.00 0.00 H new ATOM 1052 N CYS A 68 -2.126 -6.319 5.010 1.00 0.00 N ATOM 1053 CA CYS A 68 -3.200 -5.357 5.290 1.00 0.00 C ATOM 1054 C CYS A 68 -2.695 -4.125 6.059 1.00 0.00 C ATOM 1055 O CYS A 68 -2.989 -2.997 5.655 1.00 0.00 O ATOM 1056 CB CYS A 68 -4.416 -6.048 5.932 1.00 0.00 C ATOM 1057 SG CYS A 68 -4.152 -6.569 7.652 1.00 0.00 S ATOM 0 H CYS A 68 -1.984 -7.012 5.745 1.00 0.00 H new ATOM 0 HA CYS A 68 -3.553 -4.960 4.338 1.00 0.00 H new ATOM 0 HB2 CYS A 68 -5.267 -5.368 5.896 1.00 0.00 H new ATOM 0 HB3 CYS A 68 -4.681 -6.921 5.336 1.00 0.00 H new ATOM 0 HG CYS A 68 -2.883 -6.759 7.858 1.00 0.00 H new ATOM 1063 N ARG A 69 -1.897 -4.308 7.122 1.00 0.00 N ATOM 1064 CA ARG A 69 -1.406 -3.225 7.994 1.00 0.00 C ATOM 1065 C ARG A 69 -0.583 -2.173 7.245 1.00 0.00 C ATOM 1066 O ARG A 69 -0.870 -0.981 7.359 1.00 0.00 O ATOM 1067 CB ARG A 69 -0.641 -3.833 9.185 1.00 0.00 C ATOM 1068 CG ARG A 69 -0.284 -2.767 10.238 1.00 0.00 C ATOM 1069 CD ARG A 69 0.252 -3.376 11.540 1.00 0.00 C ATOM 1070 NE ARG A 69 1.578 -4.004 11.371 1.00 0.00 N ATOM 1071 CZ ARG A 69 2.324 -4.542 12.321 1.00 0.00 C ATOM 1072 NH1 ARG A 69 1.942 -4.575 13.567 1.00 0.00 N ATOM 1073 NH2 ARG A 69 3.485 -5.060 12.039 1.00 0.00 N ATOM 0 H ARG A 69 -1.567 -5.230 7.407 1.00 0.00 H new ATOM 0 HA ARG A 69 -2.270 -2.680 8.373 1.00 0.00 H new ATOM 0 HB2 ARG A 69 -1.247 -4.612 9.647 1.00 0.00 H new ATOM 0 HB3 ARG A 69 0.271 -4.310 8.826 1.00 0.00 H new ATOM 0 HG2 ARG A 69 0.463 -2.090 9.824 1.00 0.00 H new ATOM 0 HG3 ARG A 69 -1.169 -2.170 10.458 1.00 0.00 H new ATOM 0 HD2 ARG A 69 0.317 -2.598 12.301 1.00 0.00 H new ATOM 0 HD3 ARG A 69 -0.455 -4.121 11.906 1.00 0.00 H new ATOM 0 HE ARG A 69 1.957 -4.025 10.424 1.00 0.00 H new ATOM 0 HH11 ARG A 69 1.042 -4.178 13.835 1.00 0.00 H new ATOM 0 HH12 ARG A 69 2.543 -4.998 14.274 1.00 0.00 H new ATOM 0 HH21 ARG A 69 3.827 -5.053 11.078 1.00 0.00 H new ATOM 0 HH22 ARG A 69 4.053 -5.473 12.779 1.00 0.00 H new ATOM 1087 N ARG A 70 0.415 -2.593 6.458 1.00 0.00 N ATOM 1088 CA ARG A 70 1.282 -1.696 5.666 1.00 0.00 C ATOM 1089 C ARG A 70 0.499 -0.916 4.604 1.00 0.00 C ATOM 1090 O ARG A 70 0.714 0.286 4.441 1.00 0.00 O ATOM 1091 CB ARG A 70 2.438 -2.501 5.035 1.00 0.00 C ATOM 1092 CG ARG A 70 3.438 -3.117 6.036 1.00 0.00 C ATOM 1093 CD ARG A 70 3.974 -2.099 7.053 1.00 0.00 C ATOM 1094 NE ARG A 70 5.143 -2.606 7.798 1.00 0.00 N ATOM 1095 CZ ARG A 70 5.762 -1.977 8.785 1.00 0.00 C ATOM 1096 NH1 ARG A 70 5.316 -0.848 9.250 1.00 0.00 N ATOM 1097 NH2 ARG A 70 6.837 -2.470 9.327 1.00 0.00 N ATOM 0 H ARG A 70 0.651 -3.579 6.348 1.00 0.00 H new ATOM 0 HA ARG A 70 1.700 -0.953 6.345 1.00 0.00 H new ATOM 0 HB2 ARG A 70 2.013 -3.303 4.432 1.00 0.00 H new ATOM 0 HB3 ARG A 70 2.985 -1.847 4.356 1.00 0.00 H new ATOM 0 HG2 ARG A 70 2.952 -3.934 6.570 1.00 0.00 H new ATOM 0 HG3 ARG A 70 4.275 -3.548 5.486 1.00 0.00 H new ATOM 0 HD2 ARG A 70 4.249 -1.181 6.533 1.00 0.00 H new ATOM 0 HD3 ARG A 70 3.182 -1.842 7.757 1.00 0.00 H new ATOM 0 HE ARG A 70 5.506 -3.521 7.529 1.00 0.00 H new ATOM 0 HH11 ARG A 70 4.474 -0.430 8.854 1.00 0.00 H new ATOM 0 HH12 ARG A 70 5.808 -0.380 10.011 1.00 0.00 H new ATOM 0 HH21 ARG A 70 7.217 -3.356 8.992 1.00 0.00 H new ATOM 0 HH22 ARG A 70 7.300 -1.971 10.086 1.00 0.00 H new ATOM 1111 N LEU A 71 -0.435 -1.574 3.914 1.00 0.00 N ATOM 1112 CA LEU A 71 -1.294 -0.952 2.896 1.00 0.00 C ATOM 1113 C LEU A 71 -2.281 0.051 3.507 1.00 0.00 C ATOM 1114 O LEU A 71 -2.505 1.110 2.920 1.00 0.00 O ATOM 1115 CB LEU A 71 -2.023 -2.030 2.065 1.00 0.00 C ATOM 1116 CG LEU A 71 -1.178 -2.627 0.921 1.00 0.00 C ATOM 1117 CD1 LEU A 71 0.120 -3.279 1.402 1.00 0.00 C ATOM 1118 CD2 LEU A 71 -1.993 -3.639 0.115 1.00 0.00 C ATOM 0 H LEU A 71 -0.621 -2.568 4.046 1.00 0.00 H new ATOM 0 HA LEU A 71 -0.649 -0.384 2.225 1.00 0.00 H new ATOM 0 HB2 LEU A 71 -2.335 -2.836 2.730 1.00 0.00 H new ATOM 0 HB3 LEU A 71 -2.930 -1.596 1.643 1.00 0.00 H new ATOM 0 HG LEU A 71 -0.899 -1.786 0.286 1.00 0.00 H new ATOM 0 HD11 LEU A 71 0.665 -3.678 0.547 1.00 0.00 H new ATOM 0 HD12 LEU A 71 0.735 -2.535 1.909 1.00 0.00 H new ATOM 0 HD13 LEU A 71 -0.114 -4.089 2.093 1.00 0.00 H new ATOM 0 HD21 LEU A 71 -1.377 -4.047 -0.686 1.00 0.00 H new ATOM 0 HD22 LEU A 71 -2.319 -4.447 0.769 1.00 0.00 H new ATOM 0 HD23 LEU A 71 -2.865 -3.145 -0.314 1.00 0.00 H new ATOM 1130 N ASN A 72 -2.834 -0.236 4.690 1.00 0.00 N ATOM 1131 CA ASN A 72 -3.732 0.667 5.416 1.00 0.00 C ATOM 1132 C ASN A 72 -3.075 2.019 5.771 1.00 0.00 C ATOM 1133 O ASN A 72 -3.740 3.055 5.713 1.00 0.00 O ATOM 1134 CB ASN A 72 -4.267 -0.065 6.658 1.00 0.00 C ATOM 1135 CG ASN A 72 -5.303 0.761 7.402 1.00 0.00 C ATOM 1136 OD1 ASN A 72 -5.027 1.387 8.417 1.00 0.00 O ATOM 1137 ND2 ASN A 72 -6.526 0.800 6.920 1.00 0.00 N ATOM 0 H ASN A 72 -2.667 -1.116 5.177 1.00 0.00 H new ATOM 0 HA ASN A 72 -4.564 0.928 4.762 1.00 0.00 H new ATOM 0 HB2 ASN A 72 -4.709 -1.015 6.357 1.00 0.00 H new ATOM 0 HB3 ASN A 72 -3.439 -0.296 7.328 1.00 0.00 H new ATOM 0 HD21 ASN A 72 -7.243 1.351 7.392 1.00 0.00 H new ATOM 0 HD22 ASN A 72 -6.758 0.279 6.074 1.00 0.00 H new ATOM 1144 N THR A 73 -1.769 2.040 6.067 1.00 0.00 N ATOM 1145 CA THR A 73 -1.009 3.287 6.274 1.00 0.00 C ATOM 1146 C THR A 73 -0.936 4.126 4.992 1.00 0.00 C ATOM 1147 O THR A 73 -1.334 5.293 4.999 1.00 0.00 O ATOM 1148 CB THR A 73 0.399 3.017 6.831 1.00 0.00 C ATOM 1149 OG1 THR A 73 0.294 2.275 8.029 1.00 0.00 O ATOM 1150 CG2 THR A 73 1.133 4.319 7.161 1.00 0.00 C ATOM 0 H THR A 73 -1.207 1.195 6.170 1.00 0.00 H new ATOM 0 HA THR A 73 -1.554 3.864 7.021 1.00 0.00 H new ATOM 0 HB THR A 73 0.954 2.472 6.068 1.00 0.00 H new ATOM 0 HG1 THR A 73 1.190 2.100 8.385 1.00 0.00 H new ATOM 0 HG21 THR A 73 2.124 4.089 7.552 1.00 0.00 H new ATOM 0 HG22 THR A 73 1.230 4.921 6.258 1.00 0.00 H new ATOM 0 HG23 THR A 73 0.568 4.876 7.909 1.00 0.00 H new ATOM 1158 N LEU A 74 -0.481 3.546 3.871 1.00 0.00 N ATOM 1159 CA LEU A 74 -0.422 4.251 2.579 1.00 0.00 C ATOM 1160 C LEU A 74 -1.804 4.637 2.025 1.00 0.00 C ATOM 1161 O LEU A 74 -1.906 5.635 1.316 1.00 0.00 O ATOM 1162 CB LEU A 74 0.368 3.423 1.543 1.00 0.00 C ATOM 1163 CG LEU A 74 1.834 3.865 1.401 1.00 0.00 C ATOM 1164 CD1 LEU A 74 2.628 3.643 2.681 1.00 0.00 C ATOM 1165 CD2 LEU A 74 2.542 3.088 0.293 1.00 0.00 C ATOM 0 H LEU A 74 -0.146 2.583 3.833 1.00 0.00 H new ATOM 0 HA LEU A 74 0.102 5.188 2.768 1.00 0.00 H new ATOM 0 HB2 LEU A 74 0.339 2.372 1.830 1.00 0.00 H new ATOM 0 HB3 LEU A 74 -0.124 3.503 0.573 1.00 0.00 H new ATOM 0 HG LEU A 74 1.798 4.929 1.167 1.00 0.00 H new ATOM 0 HD11 LEU A 74 3.657 3.970 2.532 1.00 0.00 H new ATOM 0 HD12 LEU A 74 2.179 4.216 3.492 1.00 0.00 H new ATOM 0 HD13 LEU A 74 2.617 2.583 2.937 1.00 0.00 H new ATOM 0 HD21 LEU A 74 3.576 3.423 0.217 1.00 0.00 H new ATOM 0 HD22 LEU A 74 2.522 2.023 0.525 1.00 0.00 H new ATOM 0 HD23 LEU A 74 2.034 3.262 -0.655 1.00 0.00 H new ATOM 1177 N ASN A 75 -2.873 3.914 2.375 1.00 0.00 N ATOM 1178 CA ASN A 75 -4.256 4.265 2.018 1.00 0.00 C ATOM 1179 C ASN A 75 -4.638 5.677 2.498 1.00 0.00 C ATOM 1180 O ASN A 75 -5.208 6.447 1.725 1.00 0.00 O ATOM 1181 CB ASN A 75 -5.233 3.202 2.563 1.00 0.00 C ATOM 1182 CG ASN A 75 -5.597 2.133 1.549 1.00 0.00 C ATOM 1183 OD1 ASN A 75 -6.753 1.948 1.208 1.00 0.00 O ATOM 1184 ND2 ASN A 75 -4.639 1.392 1.042 1.00 0.00 N ATOM 0 H ASN A 75 -2.803 3.056 2.922 1.00 0.00 H new ATOM 0 HA ASN A 75 -4.327 4.277 0.930 1.00 0.00 H new ATOM 0 HB2 ASN A 75 -4.788 2.726 3.436 1.00 0.00 H new ATOM 0 HB3 ASN A 75 -6.144 3.697 2.899 1.00 0.00 H new ATOM 0 HD21 ASN A 75 -4.862 0.663 0.364 1.00 0.00 H new ATOM 0 HD22 ASN A 75 -3.671 1.545 1.326 1.00 0.00 H new ATOM 1191 N LYS A 76 -4.289 6.056 3.739 1.00 0.00 N ATOM 1192 CA LYS A 76 -4.496 7.417 4.272 1.00 0.00 C ATOM 1193 C LYS A 76 -3.743 8.469 3.443 1.00 0.00 C ATOM 1194 O LYS A 76 -4.340 9.454 3.004 1.00 0.00 O ATOM 1195 CB LYS A 76 -4.092 7.451 5.760 1.00 0.00 C ATOM 1196 CG LYS A 76 -4.341 8.798 6.465 1.00 0.00 C ATOM 1197 CD LYS A 76 -5.794 9.306 6.515 1.00 0.00 C ATOM 1198 CE LYS A 76 -6.719 8.518 7.459 1.00 0.00 C ATOM 1199 NZ LYS A 76 -7.286 7.286 6.844 1.00 0.00 N ATOM 0 H LYS A 76 -3.851 5.422 4.408 1.00 0.00 H new ATOM 0 HA LYS A 76 -5.553 7.672 4.196 1.00 0.00 H new ATOM 0 HB2 LYS A 76 -4.642 6.673 6.289 1.00 0.00 H new ATOM 0 HB3 LYS A 76 -3.033 7.205 5.841 1.00 0.00 H new ATOM 0 HG2 LYS A 76 -3.976 8.716 7.489 1.00 0.00 H new ATOM 0 HG3 LYS A 76 -3.734 9.556 5.970 1.00 0.00 H new ATOM 0 HD2 LYS A 76 -5.788 10.352 6.823 1.00 0.00 H new ATOM 0 HD3 LYS A 76 -6.211 9.273 5.508 1.00 0.00 H new ATOM 0 HE2 LYS A 76 -6.162 8.244 8.355 1.00 0.00 H new ATOM 0 HE3 LYS A 76 -7.537 9.165 7.777 1.00 0.00 H new ATOM 0 HZ1 LYS A 76 -8.226 7.098 7.247 1.00 0.00 H new ATOM 0 HZ2 LYS A 76 -7.371 7.419 5.816 1.00 0.00 H new ATOM 0 HZ3 LYS A 76 -6.658 6.480 7.038 1.00 0.00 H new ATOM 1213 N CYS A 77 -2.455 8.231 3.189 1.00 0.00 N ATOM 1214 CA CYS A 77 -1.580 9.097 2.389 1.00 0.00 C ATOM 1215 C CYS A 77 -2.031 9.242 0.918 1.00 0.00 C ATOM 1216 O CYS A 77 -1.826 10.297 0.318 1.00 0.00 O ATOM 1217 CB CYS A 77 -0.145 8.553 2.462 1.00 0.00 C ATOM 1218 SG CYS A 77 0.437 8.490 4.186 1.00 0.00 S ATOM 0 H CYS A 77 -1.975 7.404 3.545 1.00 0.00 H new ATOM 0 HA CYS A 77 -1.634 10.100 2.813 1.00 0.00 H new ATOM 0 HB2 CYS A 77 -0.107 7.556 2.024 1.00 0.00 H new ATOM 0 HB3 CYS A 77 0.519 9.185 1.872 1.00 0.00 H new ATOM 0 HG CYS A 77 1.650 8.025 4.218 1.00 0.00 H new ATOM 1224 N ALA A 78 -2.648 8.206 0.341 1.00 0.00 N ATOM 1225 CA ALA A 78 -3.236 8.211 -1.002 1.00 0.00 C ATOM 1226 C ALA A 78 -4.620 8.897 -1.059 1.00 0.00 C ATOM 1227 O ALA A 78 -4.946 9.549 -2.055 1.00 0.00 O ATOM 1228 CB ALA A 78 -3.338 6.756 -1.482 1.00 0.00 C ATOM 0 H ALA A 78 -2.755 7.308 0.814 1.00 0.00 H new ATOM 0 HA ALA A 78 -2.589 8.796 -1.656 1.00 0.00 H new ATOM 0 HB1 ALA A 78 -3.773 6.732 -2.481 1.00 0.00 H new ATOM 0 HB2 ALA A 78 -2.343 6.311 -1.509 1.00 0.00 H new ATOM 0 HB3 ALA A 78 -3.970 6.190 -0.797 1.00 0.00 H new