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 Set 1.1: A 40 TYR OH : rot -30:sc= 0.026 USER MOD Set 1.2: A 77 CYS SG : rot 180:sc= 0.0266 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 CYS SG : rot 180:sc= 0 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= -0.0741 X(o=-0.074,f=-0.074) USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 44 GLN : amide:sc= 0 X(o=0,f=-0.13) USER MOD Single : A 48 ASN : amide:sc= -0.134 K(o=-0.13,f=-3!) USER MOD Single : A 68 CYS SG : rot -42:sc= -0.028 USER MOD Single : A 72 ASN : amide:sc= -0.159 X(o=-0.16,f=-0.16) USER MOD Single : A 73 THR OG1 : rot 180:sc= 0 USER MOD Single : A 75 ASN : amide:sc= -0.431 K(o=-0.43,f=-3.4) USER MOD Single : A 76 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 274 N ILE A 19 7.549 7.374 8.682 1.00 0.00 N ATOM 275 CA ILE A 19 8.679 6.440 8.533 1.00 0.00 C ATOM 276 C ILE A 19 8.168 5.035 8.172 1.00 0.00 C ATOM 277 O ILE A 19 8.774 4.343 7.353 1.00 0.00 O ATOM 278 CB ILE A 19 9.575 6.438 9.799 1.00 0.00 C ATOM 279 CG1 ILE A 19 10.162 7.842 10.107 1.00 0.00 C ATOM 280 CG2 ILE A 19 10.757 5.470 9.611 1.00 0.00 C ATOM 281 CD1 ILE A 19 9.295 8.731 11.009 1.00 0.00 C ATOM 0 HA ILE A 19 9.308 6.779 7.710 1.00 0.00 H new ATOM 0 HB ILE A 19 8.939 6.128 10.628 1.00 0.00 H new ATOM 0 HG12 ILE A 19 11.137 7.715 10.578 1.00 0.00 H new ATOM 0 HG13 ILE A 19 10.329 8.363 9.164 1.00 0.00 H new ATOM 0 HG21 ILE A 19 11.379 5.477 10.506 1.00 0.00 H new ATOM 0 HG22 ILE A 19 10.378 4.462 9.440 1.00 0.00 H new ATOM 0 HG23 ILE A 19 11.352 5.784 8.753 1.00 0.00 H new ATOM 0 HD11 ILE A 19 9.793 9.688 11.163 1.00 0.00 H new ATOM 0 HD12 ILE A 19 8.328 8.897 10.535 1.00 0.00 H new ATOM 0 HD13 ILE A 19 9.148 8.240 11.971 1.00 0.00 H new ATOM 293 N GLU A 20 6.996 4.646 8.685 1.00 0.00 N ATOM 294 CA GLU A 20 6.258 3.450 8.256 1.00 0.00 C ATOM 295 C GLU A 20 6.032 3.394 6.742 1.00 0.00 C ATOM 296 O GLU A 20 5.995 2.299 6.186 1.00 0.00 O ATOM 297 CB GLU A 20 4.891 3.383 8.957 1.00 0.00 C ATOM 298 CG GLU A 20 4.935 2.723 10.337 1.00 0.00 C ATOM 299 CD GLU A 20 5.158 1.199 10.231 1.00 0.00 C ATOM 300 OE1 GLU A 20 4.248 0.471 9.763 1.00 0.00 O ATOM 301 OE2 GLU A 20 6.258 0.720 10.599 1.00 0.00 O ATOM 0 H GLU A 20 6.523 5.164 9.426 1.00 0.00 H new ATOM 0 HA GLU A 20 6.878 2.598 8.535 1.00 0.00 H new ATOM 0 HB2 GLU A 20 4.497 4.394 9.061 1.00 0.00 H new ATOM 0 HB3 GLU A 20 4.195 2.833 8.324 1.00 0.00 H new ATOM 0 HG2 GLU A 20 5.735 3.168 10.929 1.00 0.00 H new ATOM 0 HG3 GLU A 20 4.002 2.919 10.865 1.00 0.00 H new ATOM 308 N ALA A 21 5.916 4.533 6.051 1.00 0.00 N ATOM 309 CA ALA A 21 5.730 4.552 4.601 1.00 0.00 C ATOM 310 C ALA A 21 6.936 3.985 3.821 1.00 0.00 C ATOM 311 O ALA A 21 6.754 3.284 2.819 1.00 0.00 O ATOM 312 CB ALA A 21 5.381 5.977 4.156 1.00 0.00 C ATOM 0 H ALA A 21 5.948 5.458 6.479 1.00 0.00 H new ATOM 0 HA ALA A 21 4.902 3.884 4.362 1.00 0.00 H new ATOM 0 HB1 ALA A 21 5.241 5.997 3.075 1.00 0.00 H new ATOM 0 HB2 ALA A 21 4.462 6.297 4.647 1.00 0.00 H new ATOM 0 HB3 ALA A 21 6.192 6.652 4.429 1.00 0.00 H new ATOM 318 N LYS A 22 8.167 4.241 4.291 1.00 0.00 N ATOM 319 CA LYS A 22 9.405 3.676 3.721 1.00 0.00 C ATOM 320 C LYS A 22 9.455 2.164 3.937 1.00 0.00 C ATOM 321 O LYS A 22 9.644 1.405 2.986 1.00 0.00 O ATOM 322 CB LYS A 22 10.660 4.348 4.319 1.00 0.00 C ATOM 323 CG LYS A 22 10.974 5.745 3.756 1.00 0.00 C ATOM 324 CD LYS A 22 10.043 6.863 4.253 1.00 0.00 C ATOM 325 CE LYS A 22 10.510 8.247 3.780 1.00 0.00 C ATOM 326 NZ LYS A 22 10.323 8.440 2.316 1.00 0.00 N ATOM 0 H LYS A 22 8.335 4.854 5.088 1.00 0.00 H new ATOM 0 HA LYS A 22 9.398 3.877 2.650 1.00 0.00 H new ATOM 0 HB2 LYS A 22 10.533 4.427 5.399 1.00 0.00 H new ATOM 0 HB3 LYS A 22 11.519 3.700 4.146 1.00 0.00 H new ATOM 0 HG2 LYS A 22 12.001 6.004 4.015 1.00 0.00 H new ATOM 0 HG3 LYS A 22 10.921 5.704 2.668 1.00 0.00 H new ATOM 0 HD2 LYS A 22 9.030 6.679 3.894 1.00 0.00 H new ATOM 0 HD3 LYS A 22 10.003 6.845 5.342 1.00 0.00 H new ATOM 0 HE2 LYS A 22 9.958 9.017 4.319 1.00 0.00 H new ATOM 0 HE3 LYS A 22 11.563 8.377 4.029 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 10.653 9.389 2.046 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 10.870 7.723 1.799 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 9.315 8.344 2.079 1.00 0.00 H new ATOM 340 N GLU A 23 9.237 1.726 5.179 1.00 0.00 N ATOM 341 CA GLU A 23 9.150 0.306 5.545 1.00 0.00 C ATOM 342 C GLU A 23 8.036 -0.431 4.785 1.00 0.00 C ATOM 343 O GLU A 23 8.261 -1.543 4.323 1.00 0.00 O ATOM 344 CB GLU A 23 8.957 0.157 7.063 1.00 0.00 C ATOM 345 CG GLU A 23 10.253 0.382 7.862 1.00 0.00 C ATOM 346 CD GLU A 23 11.338 -0.696 7.624 1.00 0.00 C ATOM 347 OE1 GLU A 23 11.007 -1.863 7.295 1.00 0.00 O ATOM 348 OE2 GLU A 23 12.543 -0.382 7.793 1.00 0.00 O ATOM 0 H GLU A 23 9.114 2.355 5.972 1.00 0.00 H new ATOM 0 HA GLU A 23 10.092 -0.159 5.255 1.00 0.00 H new ATOM 0 HB2 GLU A 23 8.202 0.868 7.399 1.00 0.00 H new ATOM 0 HB3 GLU A 23 8.573 -0.840 7.278 1.00 0.00 H new ATOM 0 HG2 GLU A 23 10.663 1.358 7.602 1.00 0.00 H new ATOM 0 HG3 GLU A 23 10.012 0.411 8.925 1.00 0.00 H new ATOM 355 N ALA A 24 6.861 0.174 4.591 1.00 0.00 N ATOM 356 CA ALA A 24 5.764 -0.380 3.799 1.00 0.00 C ATOM 357 C ALA A 24 6.170 -0.654 2.345 1.00 0.00 C ATOM 358 O ALA A 24 6.039 -1.783 1.868 1.00 0.00 O ATOM 359 CB ALA A 24 4.561 0.564 3.884 1.00 0.00 C ATOM 0 H ALA A 24 6.643 1.086 4.992 1.00 0.00 H new ATOM 0 HA ALA A 24 5.492 -1.350 4.215 1.00 0.00 H new ATOM 0 HB1 ALA A 24 3.738 0.158 3.296 1.00 0.00 H new ATOM 0 HB2 ALA A 24 4.249 0.664 4.924 1.00 0.00 H new ATOM 0 HB3 ALA A 24 4.838 1.543 3.493 1.00 0.00 H new ATOM 365 N CYS A 25 6.695 0.364 1.658 1.00 0.00 N ATOM 366 CA CYS A 25 7.202 0.255 0.291 1.00 0.00 C ATOM 367 C CYS A 25 8.260 -0.859 0.163 1.00 0.00 C ATOM 368 O CYS A 25 8.148 -1.722 -0.708 1.00 0.00 O ATOM 369 CB CYS A 25 7.737 1.635 -0.120 1.00 0.00 C ATOM 370 SG CYS A 25 8.210 1.644 -1.874 1.00 0.00 S ATOM 0 H CYS A 25 6.780 1.304 2.045 1.00 0.00 H new ATOM 0 HA CYS A 25 6.402 -0.036 -0.389 1.00 0.00 H new ATOM 0 HB2 CYS A 25 6.976 2.394 0.060 1.00 0.00 H new ATOM 0 HB3 CYS A 25 8.598 1.895 0.495 1.00 0.00 H new ATOM 0 HG CYS A 25 8.657 2.821 -2.197 1.00 0.00 H new ATOM 376 N ASP A 26 9.271 -0.866 1.039 1.00 0.00 N ATOM 377 CA ASP A 26 10.359 -1.852 1.026 1.00 0.00 C ATOM 378 C ASP A 26 9.926 -3.276 1.441 1.00 0.00 C ATOM 379 O ASP A 26 10.430 -4.261 0.899 1.00 0.00 O ATOM 380 CB ASP A 26 11.504 -1.345 1.912 1.00 0.00 C ATOM 381 CG ASP A 26 12.789 -2.163 1.698 1.00 0.00 C ATOM 382 OD1 ASP A 26 13.339 -2.137 0.570 1.00 0.00 O ATOM 383 OD2 ASP A 26 13.267 -2.810 2.661 1.00 0.00 O ATOM 0 H ASP A 26 9.358 -0.178 1.787 1.00 0.00 H new ATOM 0 HA ASP A 26 10.691 -1.949 -0.008 1.00 0.00 H new ATOM 0 HB2 ASP A 26 11.699 -0.296 1.691 1.00 0.00 H new ATOM 0 HB3 ASP A 26 11.207 -1.400 2.959 1.00 0.00 H new ATOM 388 N TRP A 27 8.969 -3.412 2.365 1.00 0.00 N ATOM 389 CA TRP A 27 8.433 -4.705 2.803 1.00 0.00 C ATOM 390 C TRP A 27 7.579 -5.379 1.724 1.00 0.00 C ATOM 391 O TRP A 27 7.744 -6.573 1.490 1.00 0.00 O ATOM 392 CB TRP A 27 7.630 -4.554 4.103 1.00 0.00 C ATOM 393 CG TRP A 27 7.114 -5.848 4.659 1.00 0.00 C ATOM 394 CD1 TRP A 27 7.766 -6.617 5.566 1.00 0.00 C ATOM 395 CD2 TRP A 27 5.901 -6.582 4.309 1.00 0.00 C ATOM 396 NE1 TRP A 27 7.046 -7.775 5.789 1.00 0.00 N ATOM 397 CE2 TRP A 27 5.913 -7.829 5.002 1.00 0.00 C ATOM 398 CE3 TRP A 27 4.801 -6.345 3.449 1.00 0.00 C ATOM 399 CZ2 TRP A 27 4.924 -8.801 4.825 1.00 0.00 C ATOM 400 CZ3 TRP A 27 3.788 -7.306 3.280 1.00 0.00 C ATOM 401 CH2 TRP A 27 3.850 -8.537 3.957 1.00 0.00 C ATOM 0 H TRP A 27 8.539 -2.616 2.836 1.00 0.00 H new ATOM 0 HA TRP A 27 9.290 -5.352 2.990 1.00 0.00 H new ATOM 0 HB2 TRP A 27 8.260 -4.074 4.852 1.00 0.00 H new ATOM 0 HB3 TRP A 27 6.787 -3.887 3.921 1.00 0.00 H new ATOM 0 HD1 TRP A 27 8.703 -6.364 6.040 1.00 0.00 H new ATOM 0 HE1 TRP A 27 7.318 -8.500 6.453 1.00 0.00 H new ATOM 0 HE3 TRP A 27 4.739 -5.409 2.913 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 4.984 -9.744 5.349 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 2.955 -7.097 2.625 1.00 0.00 H new ATOM 0 HH2 TRP A 27 3.076 -9.276 3.811 1.00 0.00 H new ATOM 412 N LEU A 28 6.689 -4.646 1.043 1.00 0.00 N ATOM 413 CA LEU A 28 5.790 -5.201 0.016 1.00 0.00 C ATOM 414 C LEU A 28 6.563 -5.913 -1.111 1.00 0.00 C ATOM 415 O LEU A 28 6.240 -7.049 -1.470 1.00 0.00 O ATOM 416 CB LEU A 28 4.891 -4.075 -0.529 1.00 0.00 C ATOM 417 CG LEU A 28 3.743 -3.672 0.418 1.00 0.00 C ATOM 418 CD1 LEU A 28 3.158 -2.322 -0.002 1.00 0.00 C ATOM 419 CD2 LEU A 28 2.603 -4.694 0.410 1.00 0.00 C ATOM 0 H LEU A 28 6.570 -3.643 1.188 1.00 0.00 H new ATOM 0 HA LEU A 28 5.164 -5.966 0.476 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.507 -3.198 -0.730 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.467 -4.392 -1.482 1.00 0.00 H new ATOM 0 HG LEU A 28 4.171 -3.620 1.419 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.348 -2.050 0.675 1.00 0.00 H new ATOM 0 HD12 LEU A 28 3.936 -1.560 0.038 1.00 0.00 H new ATOM 0 HD13 LEU A 28 2.772 -2.393 -1.019 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.817 -4.368 1.092 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.197 -4.778 -0.598 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.982 -5.664 0.731 1.00 0.00 H new ATOM 431 N ARG A 29 7.627 -5.280 -1.626 1.00 0.00 N ATOM 432 CA ARG A 29 8.571 -5.891 -2.582 1.00 0.00 C ATOM 433 C ARG A 29 9.335 -7.088 -1.999 1.00 0.00 C ATOM 434 O ARG A 29 9.401 -8.127 -2.655 1.00 0.00 O ATOM 435 CB ARG A 29 9.485 -4.820 -3.216 1.00 0.00 C ATOM 436 CG ARG A 29 10.312 -3.990 -2.223 1.00 0.00 C ATOM 437 CD ARG A 29 10.994 -2.779 -2.879 1.00 0.00 C ATOM 438 NE ARG A 29 12.456 -2.953 -2.984 1.00 0.00 N ATOM 439 CZ ARG A 29 13.154 -3.424 -4.002 1.00 0.00 C ATOM 440 NH1 ARG A 29 12.591 -3.841 -5.102 1.00 0.00 N ATOM 441 NH2 ARG A 29 14.452 -3.487 -3.931 1.00 0.00 N ATOM 0 H ARG A 29 7.862 -4.316 -1.389 1.00 0.00 H new ATOM 0 HA ARG A 29 7.981 -6.321 -3.391 1.00 0.00 H new ATOM 0 HB2 ARG A 29 10.167 -5.313 -3.909 1.00 0.00 H new ATOM 0 HB3 ARG A 29 8.868 -4.142 -3.805 1.00 0.00 H new ATOM 0 HG2 ARG A 29 9.664 -3.644 -1.418 1.00 0.00 H new ATOM 0 HG3 ARG A 29 11.071 -4.627 -1.769 1.00 0.00 H new ATOM 0 HD2 ARG A 29 10.576 -2.623 -3.873 1.00 0.00 H new ATOM 0 HD3 ARG A 29 10.777 -1.883 -2.298 1.00 0.00 H new ATOM 0 HE ARG A 29 12.997 -2.674 -2.166 1.00 0.00 H new ATOM 0 HH11 ARG A 29 11.576 -3.810 -5.199 1.00 0.00 H new ATOM 0 HH12 ARG A 29 13.166 -4.198 -5.865 1.00 0.00 H new ATOM 0 HH21 ARG A 29 14.933 -3.172 -3.088 1.00 0.00 H new ATOM 0 HH22 ARG A 29 14.989 -3.851 -4.718 1.00 0.00 H new ATOM 455 N ALA A 30 9.848 -6.994 -0.768 1.00 0.00 N ATOM 456 CA ALA A 30 10.545 -8.095 -0.089 1.00 0.00 C ATOM 457 C ALA A 30 9.650 -9.331 0.171 1.00 0.00 C ATOM 458 O ALA A 30 10.110 -10.468 0.056 1.00 0.00 O ATOM 459 CB ALA A 30 11.144 -7.566 1.221 1.00 0.00 C ATOM 0 H ALA A 30 9.791 -6.143 -0.208 1.00 0.00 H new ATOM 0 HA ALA A 30 11.333 -8.447 -0.755 1.00 0.00 H new ATOM 0 HB1 ALA A 30 11.665 -8.374 1.735 1.00 0.00 H new ATOM 0 HB2 ALA A 30 11.847 -6.763 1.001 1.00 0.00 H new ATOM 0 HB3 ALA A 30 10.346 -7.185 1.858 1.00 0.00 H new ATOM 465 N ALA A 31 8.367 -9.117 0.475 1.00 0.00 N ATOM 466 CA ALA A 31 7.339 -10.142 0.673 1.00 0.00 C ATOM 467 C ALA A 31 6.910 -10.867 -0.625 1.00 0.00 C ATOM 468 O ALA A 31 6.190 -11.867 -0.560 1.00 0.00 O ATOM 469 CB ALA A 31 6.135 -9.473 1.348 1.00 0.00 C ATOM 0 H ALA A 31 7.998 -8.174 0.596 1.00 0.00 H new ATOM 0 HA ALA A 31 7.763 -10.926 1.300 1.00 0.00 H new ATOM 0 HB1 ALA A 31 5.351 -10.213 1.509 1.00 0.00 H new ATOM 0 HB2 ALA A 31 6.441 -9.054 2.307 1.00 0.00 H new ATOM 0 HB3 ALA A 31 5.756 -8.676 0.709 1.00 0.00 H new ATOM 475 N GLY A 32 7.346 -10.384 -1.796 1.00 0.00 N ATOM 476 CA GLY A 32 7.089 -10.986 -3.109 1.00 0.00 C ATOM 477 C GLY A 32 6.035 -10.267 -3.959 1.00 0.00 C ATOM 478 O GLY A 32 5.688 -10.773 -5.030 1.00 0.00 O ATOM 0 H GLY A 32 7.907 -9.534 -1.856 1.00 0.00 H new ATOM 0 HA2 GLY A 32 8.025 -11.016 -3.667 1.00 0.00 H new ATOM 0 HA3 GLY A 32 6.772 -12.019 -2.962 1.00 0.00 H new ATOM 482 N PHE A 33 5.533 -9.102 -3.525 1.00 0.00 N ATOM 483 CA PHE A 33 4.508 -8.315 -4.228 1.00 0.00 C ATOM 484 C PHE A 33 4.963 -6.859 -4.494 1.00 0.00 C ATOM 485 O PHE A 33 4.374 -5.909 -3.965 1.00 0.00 O ATOM 486 CB PHE A 33 3.178 -8.396 -3.456 1.00 0.00 C ATOM 487 CG PHE A 33 2.690 -9.797 -3.121 1.00 0.00 C ATOM 488 CD1 PHE A 33 2.484 -10.745 -4.144 1.00 0.00 C ATOM 489 CD2 PHE A 33 2.436 -10.154 -1.782 1.00 0.00 C ATOM 490 CE1 PHE A 33 2.051 -12.045 -3.828 1.00 0.00 C ATOM 491 CE2 PHE A 33 1.994 -11.452 -1.466 1.00 0.00 C ATOM 492 CZ PHE A 33 1.810 -12.400 -2.488 1.00 0.00 C ATOM 0 H PHE A 33 5.836 -8.669 -2.653 1.00 0.00 H new ATOM 0 HA PHE A 33 4.353 -8.747 -5.217 1.00 0.00 H new ATOM 0 HB2 PHE A 33 3.285 -7.837 -2.526 1.00 0.00 H new ATOM 0 HB3 PHE A 33 2.408 -7.894 -4.043 1.00 0.00 H new ATOM 0 HD1 PHE A 33 2.659 -10.472 -5.174 1.00 0.00 H new ATOM 0 HD2 PHE A 33 2.581 -9.429 -0.995 1.00 0.00 H new ATOM 0 HE1 PHE A 33 1.903 -12.771 -4.614 1.00 0.00 H new ATOM 0 HE2 PHE A 33 1.796 -11.720 -0.439 1.00 0.00 H new ATOM 0 HZ PHE A 33 1.484 -13.400 -2.245 1.00 0.00 H new ATOM 502 N PRO A 34 5.992 -6.643 -5.344 1.00 0.00 N ATOM 503 CA PRO A 34 6.507 -5.306 -5.665 1.00 0.00 C ATOM 504 C PRO A 34 5.513 -4.442 -6.456 1.00 0.00 C ATOM 505 O PRO A 34 5.592 -3.214 -6.406 1.00 0.00 O ATOM 506 CB PRO A 34 7.791 -5.551 -6.466 1.00 0.00 C ATOM 507 CG PRO A 34 7.555 -6.907 -7.127 1.00 0.00 C ATOM 508 CD PRO A 34 6.745 -7.659 -6.074 1.00 0.00 C ATOM 0 HA PRO A 34 6.686 -4.739 -4.751 1.00 0.00 H new ATOM 0 HB2 PRO A 34 7.956 -4.768 -7.207 1.00 0.00 H new ATOM 0 HB3 PRO A 34 8.669 -5.568 -5.820 1.00 0.00 H new ATOM 0 HG2 PRO A 34 7.008 -6.810 -8.065 1.00 0.00 H new ATOM 0 HG3 PRO A 34 8.492 -7.415 -7.355 1.00 0.00 H new ATOM 0 HD2 PRO A 34 6.075 -8.382 -6.540 1.00 0.00 H new ATOM 0 HD3 PRO A 34 7.399 -8.217 -5.404 1.00 0.00 H new ATOM 516 N GLN A 35 4.546 -5.063 -7.144 1.00 0.00 N ATOM 517 CA GLN A 35 3.471 -4.378 -7.867 1.00 0.00 C ATOM 518 C GLN A 35 2.676 -3.437 -6.950 1.00 0.00 C ATOM 519 O GLN A 35 2.439 -2.287 -7.320 1.00 0.00 O ATOM 520 CB GLN A 35 2.570 -5.427 -8.539 1.00 0.00 C ATOM 521 CG GLN A 35 1.474 -4.789 -9.408 1.00 0.00 C ATOM 522 CD GLN A 35 0.667 -5.843 -10.163 1.00 0.00 C ATOM 523 OE1 GLN A 35 0.937 -6.172 -11.312 1.00 0.00 O ATOM 524 NE2 GLN A 35 -0.348 -6.423 -9.553 1.00 0.00 N ATOM 0 H GLN A 35 4.490 -6.079 -7.214 1.00 0.00 H new ATOM 0 HA GLN A 35 3.908 -3.744 -8.638 1.00 0.00 H new ATOM 0 HB2 GLN A 35 3.182 -6.085 -9.156 1.00 0.00 H new ATOM 0 HB3 GLN A 35 2.106 -6.048 -7.773 1.00 0.00 H new ATOM 0 HG2 GLN A 35 0.806 -4.202 -8.778 1.00 0.00 H new ATOM 0 HG3 GLN A 35 1.929 -4.100 -10.120 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -0.586 -6.160 -8.596 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -0.895 -7.134 -10.038 1.00 0.00 H new ATOM 533 N TYR A 36 2.305 -3.885 -5.742 1.00 0.00 N ATOM 534 CA TYR A 36 1.610 -3.041 -4.766 1.00 0.00 C ATOM 535 C TYR A 36 2.429 -1.789 -4.428 1.00 0.00 C ATOM 536 O TYR A 36 1.921 -0.685 -4.593 1.00 0.00 O ATOM 537 CB TYR A 36 1.246 -3.829 -3.498 1.00 0.00 C ATOM 538 CG TYR A 36 0.280 -4.991 -3.680 1.00 0.00 C ATOM 539 CD1 TYR A 36 -0.865 -4.868 -4.496 1.00 0.00 C ATOM 540 CD2 TYR A 36 0.514 -6.200 -2.993 1.00 0.00 C ATOM 541 CE1 TYR A 36 -1.746 -5.956 -4.652 1.00 0.00 C ATOM 542 CE2 TYR A 36 -0.364 -7.291 -3.146 1.00 0.00 C ATOM 543 CZ TYR A 36 -1.493 -7.175 -3.985 1.00 0.00 C ATOM 544 OH TYR A 36 -2.339 -8.227 -4.156 1.00 0.00 O ATOM 0 H TYR A 36 2.478 -4.837 -5.418 1.00 0.00 H new ATOM 0 HA TYR A 36 0.678 -2.712 -5.225 1.00 0.00 H new ATOM 0 HB2 TYR A 36 2.166 -4.215 -3.059 1.00 0.00 H new ATOM 0 HB3 TYR A 36 0.815 -3.135 -2.776 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -1.067 -3.936 -5.003 1.00 0.00 H new ATOM 0 HD2 TYR A 36 1.373 -6.290 -2.345 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -2.617 -5.858 -5.283 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -0.173 -8.216 -2.622 1.00 0.00 H new ATOM 0 HH TYR A 36 -2.023 -8.990 -3.629 1.00 0.00 H new ATOM 554 N ALA A 37 3.700 -1.934 -4.035 1.00 0.00 N ATOM 555 CA ALA A 37 4.598 -0.809 -3.751 1.00 0.00 C ATOM 556 C ALA A 37 4.690 0.199 -4.917 1.00 0.00 C ATOM 557 O ALA A 37 4.545 1.406 -4.712 1.00 0.00 O ATOM 558 CB ALA A 37 5.979 -1.361 -3.380 1.00 0.00 C ATOM 0 H ALA A 37 4.138 -2.846 -3.904 1.00 0.00 H new ATOM 0 HA ALA A 37 4.185 -0.247 -2.913 1.00 0.00 H new ATOM 0 HB1 ALA A 37 6.656 -0.534 -3.167 1.00 0.00 H new ATOM 0 HB2 ALA A 37 5.892 -1.996 -2.498 1.00 0.00 H new ATOM 0 HB3 ALA A 37 6.372 -1.946 -4.211 1.00 0.00 H new ATOM 564 N GLN A 38 4.893 -0.289 -6.149 1.00 0.00 N ATOM 565 CA GLN A 38 4.965 0.540 -7.361 1.00 0.00 C ATOM 566 C GLN A 38 3.677 1.341 -7.639 1.00 0.00 C ATOM 567 O GLN A 38 3.753 2.484 -8.090 1.00 0.00 O ATOM 568 CB GLN A 38 5.318 -0.349 -8.567 1.00 0.00 C ATOM 569 CG GLN A 38 6.800 -0.767 -8.593 1.00 0.00 C ATOM 570 CD GLN A 38 7.733 0.410 -8.876 1.00 0.00 C ATOM 571 OE1 GLN A 38 8.397 0.943 -7.996 1.00 0.00 O ATOM 572 NE2 GLN A 38 7.811 0.877 -10.106 1.00 0.00 N ATOM 0 H GLN A 38 5.014 -1.285 -6.334 1.00 0.00 H new ATOM 0 HA GLN A 38 5.746 1.282 -7.195 1.00 0.00 H new ATOM 0 HB2 GLN A 38 4.694 -1.243 -8.547 1.00 0.00 H new ATOM 0 HB3 GLN A 38 5.081 0.185 -9.487 1.00 0.00 H new ATOM 0 HG2 GLN A 38 7.065 -1.215 -7.635 1.00 0.00 H new ATOM 0 HG3 GLN A 38 6.945 -1.533 -9.354 1.00 0.00 H new ATOM 0 HE21 GLN A 38 7.265 0.445 -10.851 1.00 0.00 H new ATOM 0 HE22 GLN A 38 8.418 1.670 -10.313 1.00 0.00 H new ATOM 581 N LEU A 39 2.499 0.782 -7.335 1.00 0.00 N ATOM 582 CA LEU A 39 1.184 1.417 -7.523 1.00 0.00 C ATOM 583 C LEU A 39 0.878 2.591 -6.561 1.00 0.00 C ATOM 584 O LEU A 39 -0.191 3.199 -6.672 1.00 0.00 O ATOM 585 CB LEU A 39 0.093 0.327 -7.449 1.00 0.00 C ATOM 586 CG LEU A 39 0.006 -0.580 -8.695 1.00 0.00 C ATOM 587 CD1 LEU A 39 -0.929 -1.756 -8.404 1.00 0.00 C ATOM 588 CD2 LEU A 39 -0.530 0.151 -9.929 1.00 0.00 C ATOM 0 H LEU A 39 2.430 -0.155 -6.938 1.00 0.00 H new ATOM 0 HA LEU A 39 1.198 1.885 -8.507 1.00 0.00 H new ATOM 0 HB2 LEU A 39 0.279 -0.296 -6.574 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -0.873 0.808 -7.298 1.00 0.00 H new ATOM 0 HG LEU A 39 1.021 -0.913 -8.910 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -0.991 -2.397 -9.283 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -0.541 -2.330 -7.563 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -1.922 -1.379 -8.159 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -0.568 -0.538 -10.772 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -1.532 0.527 -9.722 1.00 0.00 H new ATOM 0 HD23 LEU A 39 0.128 0.985 -10.172 1.00 0.00 H new ATOM 600 N TYR A 40 1.785 2.947 -5.641 1.00 0.00 N ATOM 601 CA TYR A 40 1.622 4.087 -4.725 1.00 0.00 C ATOM 602 C TYR A 40 1.486 5.421 -5.471 1.00 0.00 C ATOM 603 O TYR A 40 0.517 6.153 -5.272 1.00 0.00 O ATOM 604 CB TYR A 40 2.784 4.142 -3.718 1.00 0.00 C ATOM 605 CG TYR A 40 2.680 5.230 -2.657 1.00 0.00 C ATOM 606 CD1 TYR A 40 1.459 5.486 -1.995 1.00 0.00 C ATOM 607 CD2 TYR A 40 3.829 5.966 -2.303 1.00 0.00 C ATOM 608 CE1 TYR A 40 1.383 6.484 -1.004 1.00 0.00 C ATOM 609 CE2 TYR A 40 3.762 6.953 -1.301 1.00 0.00 C ATOM 610 CZ TYR A 40 2.536 7.216 -0.647 1.00 0.00 C ATOM 611 OH TYR A 40 2.466 8.156 0.334 1.00 0.00 O ATOM 0 H TYR A 40 2.664 2.446 -5.509 1.00 0.00 H new ATOM 0 HA TYR A 40 0.691 3.931 -4.181 1.00 0.00 H new ATOM 0 HB2 TYR A 40 2.854 3.176 -3.218 1.00 0.00 H new ATOM 0 HB3 TYR A 40 3.713 4.284 -4.269 1.00 0.00 H new ATOM 0 HD1 TYR A 40 0.579 4.914 -2.250 1.00 0.00 H new ATOM 0 HD2 TYR A 40 4.766 5.772 -2.803 1.00 0.00 H new ATOM 0 HE1 TYR A 40 0.441 6.689 -0.517 1.00 0.00 H new ATOM 0 HE2 TYR A 40 4.648 7.510 -1.032 1.00 0.00 H new ATOM 0 HH TYR A 40 1.566 8.543 0.353 1.00 0.00 H new ATOM 621 N GLU A 41 2.434 5.731 -6.361 1.00 0.00 N ATOM 622 CA GLU A 41 2.434 6.975 -7.149 1.00 0.00 C ATOM 623 C GLU A 41 1.319 7.009 -8.218 1.00 0.00 C ATOM 624 O GLU A 41 0.888 8.084 -8.636 1.00 0.00 O ATOM 625 CB GLU A 41 3.810 7.191 -7.801 1.00 0.00 C ATOM 626 CG GLU A 41 4.944 7.278 -6.764 1.00 0.00 C ATOM 627 CD GLU A 41 6.285 7.723 -7.385 1.00 0.00 C ATOM 628 OE1 GLU A 41 6.649 7.254 -8.494 1.00 0.00 O ATOM 629 OE2 GLU A 41 7.005 8.536 -6.752 1.00 0.00 O ATOM 0 H GLU A 41 3.230 5.124 -6.559 1.00 0.00 H new ATOM 0 HA GLU A 41 2.227 7.790 -6.455 1.00 0.00 H new ATOM 0 HB2 GLU A 41 4.014 6.372 -8.491 1.00 0.00 H new ATOM 0 HB3 GLU A 41 3.790 8.107 -8.391 1.00 0.00 H new ATOM 0 HG2 GLU A 41 4.661 7.980 -5.980 1.00 0.00 H new ATOM 0 HG3 GLU A 41 5.073 6.305 -6.290 1.00 0.00 H new ATOM 636 N ASP A 42 0.804 5.842 -8.624 1.00 0.00 N ATOM 637 CA ASP A 42 -0.400 5.688 -9.456 1.00 0.00 C ATOM 638 C ASP A 42 -1.719 5.860 -8.667 1.00 0.00 C ATOM 639 O ASP A 42 -2.796 5.885 -9.267 1.00 0.00 O ATOM 640 CB ASP A 42 -0.363 4.320 -10.159 1.00 0.00 C ATOM 641 CG ASP A 42 0.691 4.281 -11.276 1.00 0.00 C ATOM 642 OD1 ASP A 42 0.447 4.872 -12.357 1.00 0.00 O ATOM 643 OD2 ASP A 42 1.756 3.643 -11.093 1.00 0.00 O ATOM 0 H ASP A 42 1.227 4.948 -8.375 1.00 0.00 H new ATOM 0 HA ASP A 42 -0.387 6.491 -10.193 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -0.147 3.541 -9.428 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -1.345 4.100 -10.578 1.00 0.00 H new ATOM 648 N SER A 43 -1.654 6.007 -7.336 1.00 0.00 N ATOM 649 CA SER A 43 -2.786 6.177 -6.405 1.00 0.00 C ATOM 650 C SER A 43 -3.777 4.993 -6.369 1.00 0.00 C ATOM 651 O SER A 43 -4.962 5.180 -6.086 1.00 0.00 O ATOM 652 CB SER A 43 -3.496 7.525 -6.632 1.00 0.00 C ATOM 653 OG SER A 43 -2.584 8.611 -6.546 1.00 0.00 O ATOM 0 H SER A 43 -0.758 6.011 -6.849 1.00 0.00 H new ATOM 0 HA SER A 43 -2.344 6.186 -5.409 1.00 0.00 H new ATOM 0 HB2 SER A 43 -3.974 7.526 -7.612 1.00 0.00 H new ATOM 0 HB3 SER A 43 -4.286 7.651 -5.892 1.00 0.00 H new ATOM 0 HG SER A 43 -3.063 9.453 -6.696 1.00 0.00 H new ATOM 659 N GLN A 44 -3.307 3.766 -6.635 1.00 0.00 N ATOM 660 CA GLN A 44 -4.136 2.542 -6.706 1.00 0.00 C ATOM 661 C GLN A 44 -4.011 1.629 -5.464 1.00 0.00 C ATOM 662 O GLN A 44 -4.306 0.437 -5.534 1.00 0.00 O ATOM 663 CB GLN A 44 -3.869 1.791 -8.025 1.00 0.00 C ATOM 664 CG GLN A 44 -4.261 2.610 -9.266 1.00 0.00 C ATOM 665 CD GLN A 44 -4.138 1.821 -10.571 1.00 0.00 C ATOM 666 OE1 GLN A 44 -4.497 0.654 -10.678 1.00 0.00 O ATOM 667 NE2 GLN A 44 -3.636 2.427 -11.627 1.00 0.00 N ATOM 0 H GLN A 44 -2.318 3.587 -6.812 1.00 0.00 H new ATOM 0 HA GLN A 44 -5.178 2.863 -6.700 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -2.811 1.534 -8.084 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -4.425 0.854 -8.023 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -5.288 2.958 -9.154 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -3.629 3.496 -9.323 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -3.331 3.398 -11.561 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -3.552 1.925 -12.511 1.00 0.00 H new ATOM 676 N PHE A 45 -3.580 2.163 -4.315 1.00 0.00 N ATOM 677 CA PHE A 45 -3.630 1.470 -3.016 1.00 0.00 C ATOM 678 C PHE A 45 -5.063 1.187 -2.494 1.00 0.00 C ATOM 679 O PHE A 45 -5.342 0.031 -2.159 1.00 0.00 O ATOM 680 CB PHE A 45 -2.795 2.231 -1.973 1.00 0.00 C ATOM 681 CG PHE A 45 -1.391 1.695 -1.800 1.00 0.00 C ATOM 682 CD1 PHE A 45 -0.463 1.813 -2.849 1.00 0.00 C ATOM 683 CD2 PHE A 45 -1.008 1.067 -0.599 1.00 0.00 C ATOM 684 CE1 PHE A 45 0.838 1.315 -2.687 1.00 0.00 C ATOM 685 CE2 PHE A 45 0.297 0.562 -0.449 1.00 0.00 C ATOM 686 CZ PHE A 45 1.220 0.677 -1.498 1.00 0.00 C ATOM 0 H PHE A 45 -3.181 3.100 -4.257 1.00 0.00 H new ATOM 0 HA PHE A 45 -3.194 0.485 -3.183 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -2.739 3.280 -2.262 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -3.309 2.192 -1.012 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -0.751 2.286 -3.777 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -1.718 0.973 0.209 1.00 0.00 H new ATOM 0 HE1 PHE A 45 1.554 1.424 -3.488 1.00 0.00 H new ATOM 0 HE2 PHE A 45 0.588 0.085 0.475 1.00 0.00 H new ATOM 0 HZ PHE A 45 2.218 0.277 -1.391 1.00 0.00 H new ATOM 696 N PRO A 46 -5.975 2.180 -2.371 1.00 0.00 N ATOM 697 CA PRO A 46 -7.333 1.965 -1.853 1.00 0.00 C ATOM 698 C PRO A 46 -8.255 1.291 -2.894 1.00 0.00 C ATOM 699 O PRO A 46 -9.079 1.941 -3.542 1.00 0.00 O ATOM 700 CB PRO A 46 -7.821 3.355 -1.412 1.00 0.00 C ATOM 701 CG PRO A 46 -7.087 4.305 -2.355 1.00 0.00 C ATOM 702 CD PRO A 46 -5.749 3.608 -2.590 1.00 0.00 C ATOM 0 HA PRO A 46 -7.345 1.269 -1.015 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -8.903 3.450 -1.508 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -7.575 3.555 -0.369 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -7.634 4.448 -3.287 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -6.954 5.290 -1.909 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -5.389 3.792 -3.602 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -4.989 3.989 -1.908 1.00 0.00 H new ATOM 710 N ILE A 47 -8.120 -0.034 -3.052 1.00 0.00 N ATOM 711 CA ILE A 47 -8.857 -0.874 -4.021 1.00 0.00 C ATOM 712 C ILE A 47 -9.453 -2.139 -3.370 1.00 0.00 C ATOM 713 O ILE A 47 -9.310 -3.250 -3.880 1.00 0.00 O ATOM 714 CB ILE A 47 -7.991 -1.184 -5.270 1.00 0.00 C ATOM 715 CG1 ILE A 47 -6.668 -1.907 -4.922 1.00 0.00 C ATOM 716 CG2 ILE A 47 -7.731 0.108 -6.068 1.00 0.00 C ATOM 717 CD1 ILE A 47 -6.013 -2.583 -6.133 1.00 0.00 C ATOM 0 H ILE A 47 -7.468 -0.577 -2.486 1.00 0.00 H new ATOM 0 HA ILE A 47 -9.713 -0.296 -4.369 1.00 0.00 H new ATOM 0 HB ILE A 47 -8.556 -1.878 -5.892 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -5.970 -1.188 -4.494 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -6.862 -2.658 -4.156 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -7.122 -0.121 -6.943 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -8.681 0.535 -6.389 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -7.205 0.825 -5.438 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -5.090 -3.072 -5.822 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -6.695 -3.326 -6.548 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -5.788 -1.833 -6.891 1.00 0.00 H new ATOM 729 N ASN A 48 -10.132 -1.963 -2.228 1.00 0.00 N ATOM 730 CA ASN A 48 -10.672 -3.023 -1.361 1.00 0.00 C ATOM 731 C ASN A 48 -9.579 -3.996 -0.863 1.00 0.00 C ATOM 732 O ASN A 48 -9.362 -5.071 -1.426 1.00 0.00 O ATOM 733 CB ASN A 48 -11.872 -3.708 -2.055 1.00 0.00 C ATOM 734 CG ASN A 48 -12.575 -4.738 -1.186 1.00 0.00 C ATOM 735 OD1 ASN A 48 -12.259 -4.944 -0.022 1.00 0.00 O ATOM 736 ND2 ASN A 48 -13.555 -5.425 -1.728 1.00 0.00 N ATOM 0 H ASN A 48 -10.330 -1.031 -1.864 1.00 0.00 H new ATOM 0 HA ASN A 48 -11.053 -2.572 -0.445 1.00 0.00 H new ATOM 0 HB2 ASN A 48 -12.592 -2.945 -2.353 1.00 0.00 H new ATOM 0 HB3 ASN A 48 -11.524 -4.192 -2.968 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -14.050 -6.128 -1.179 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -13.821 -5.256 -2.698 1.00 0.00 H new ATOM 743 N ILE A 49 -8.899 -3.629 0.232 1.00 0.00 N ATOM 744 CA ILE A 49 -7.819 -4.433 0.844 1.00 0.00 C ATOM 745 C ILE A 49 -8.300 -5.856 1.203 1.00 0.00 C ATOM 746 O ILE A 49 -7.554 -6.823 1.042 1.00 0.00 O ATOM 747 CB ILE A 49 -7.191 -3.686 2.050 1.00 0.00 C ATOM 748 CG1 ILE A 49 -6.526 -2.368 1.573 1.00 0.00 C ATOM 749 CG2 ILE A 49 -6.146 -4.563 2.770 1.00 0.00 C ATOM 750 CD1 ILE A 49 -6.062 -1.435 2.702 1.00 0.00 C ATOM 0 H ILE A 49 -9.082 -2.756 0.727 1.00 0.00 H new ATOM 0 HA ILE A 49 -7.029 -4.562 0.104 1.00 0.00 H new ATOM 0 HB ILE A 49 -7.991 -3.457 2.755 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -5.667 -2.616 0.950 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -7.233 -1.829 0.942 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -5.725 -4.011 3.610 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -6.624 -5.472 3.136 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -5.350 -4.827 2.073 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -5.610 -0.541 2.273 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -6.918 -1.151 3.314 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -5.328 -1.950 3.321 1.00 0.00 H new ATOM 762 N VAL A 50 -9.565 -6.006 1.618 1.00 0.00 N ATOM 763 CA VAL A 50 -10.199 -7.302 1.942 1.00 0.00 C ATOM 764 C VAL A 50 -10.269 -8.238 0.726 1.00 0.00 C ATOM 765 O VAL A 50 -10.174 -9.455 0.886 1.00 0.00 O ATOM 766 CB VAL A 50 -11.604 -7.112 2.563 1.00 0.00 C ATOM 767 CG1 VAL A 50 -12.153 -8.416 3.163 1.00 0.00 C ATOM 768 CG2 VAL A 50 -11.601 -6.070 3.692 1.00 0.00 C ATOM 0 H VAL A 50 -10.195 -5.214 1.742 1.00 0.00 H new ATOM 0 HA VAL A 50 -9.559 -7.778 2.685 1.00 0.00 H new ATOM 0 HB VAL A 50 -12.233 -6.778 1.738 1.00 0.00 H new ATOM 0 HG11 VAL A 50 -13.141 -8.234 3.587 1.00 0.00 H new ATOM 0 HG12 VAL A 50 -12.227 -9.173 2.382 1.00 0.00 H new ATOM 0 HG13 VAL A 50 -11.481 -8.767 3.946 1.00 0.00 H new ATOM 0 HG21 VAL A 50 -12.608 -5.970 4.098 1.00 0.00 H new ATOM 0 HG22 VAL A 50 -10.922 -6.391 4.482 1.00 0.00 H new ATOM 0 HG23 VAL A 50 -11.271 -5.108 3.299 1.00 0.00 H new ATOM 969 N LEU A 63 0.929 -13.975 6.877 1.00 0.00 N ATOM 970 CA LEU A 63 1.434 -13.019 5.874 1.00 0.00 C ATOM 971 C LEU A 63 0.436 -11.877 5.586 1.00 0.00 C ATOM 972 O LEU A 63 0.835 -10.771 5.217 1.00 0.00 O ATOM 973 CB LEU A 63 1.791 -13.789 4.583 1.00 0.00 C ATOM 974 CG LEU A 63 2.443 -12.936 3.470 1.00 0.00 C ATOM 975 CD1 LEU A 63 3.755 -12.289 3.921 1.00 0.00 C ATOM 976 CD2 LEU A 63 2.745 -13.804 2.248 1.00 0.00 C ATOM 0 HA LEU A 63 2.326 -12.540 6.277 1.00 0.00 H new ATOM 0 HB2 LEU A 63 2.469 -14.603 4.840 1.00 0.00 H new ATOM 0 HB3 LEU A 63 0.883 -14.243 4.186 1.00 0.00 H new ATOM 0 HG LEU A 63 1.728 -12.150 3.227 1.00 0.00 H new ATOM 0 HD11 LEU A 63 4.171 -11.702 3.103 1.00 0.00 H new ATOM 0 HD12 LEU A 63 3.565 -11.638 4.775 1.00 0.00 H new ATOM 0 HD13 LEU A 63 4.464 -13.066 4.207 1.00 0.00 H new ATOM 0 HD21 LEU A 63 3.204 -13.192 1.471 1.00 0.00 H new ATOM 0 HD22 LEU A 63 3.429 -14.605 2.530 1.00 0.00 H new ATOM 0 HD23 LEU A 63 1.818 -14.235 1.870 1.00 0.00 H new ATOM 988 N VAL A 64 -0.864 -12.128 5.774 1.00 0.00 N ATOM 989 CA VAL A 64 -1.938 -11.140 5.591 1.00 0.00 C ATOM 990 C VAL A 64 -1.879 -10.024 6.641 1.00 0.00 C ATOM 991 O VAL A 64 -2.137 -8.874 6.301 1.00 0.00 O ATOM 992 CB VAL A 64 -3.322 -11.827 5.550 1.00 0.00 C ATOM 993 CG1 VAL A 64 -4.474 -10.823 5.561 1.00 0.00 C ATOM 994 CG2 VAL A 64 -3.450 -12.689 4.288 1.00 0.00 C ATOM 0 H VAL A 64 -1.209 -13.043 6.064 1.00 0.00 H new ATOM 0 HA VAL A 64 -1.782 -10.660 4.625 1.00 0.00 H new ATOM 0 HB VAL A 64 -3.388 -12.441 6.448 1.00 0.00 H new ATOM 0 HG11 VAL A 64 -5.423 -11.358 5.531 1.00 0.00 H new ATOM 0 HG12 VAL A 64 -4.425 -10.222 6.469 1.00 0.00 H new ATOM 0 HG13 VAL A 64 -4.397 -10.171 4.691 1.00 0.00 H new ATOM 0 HG21 VAL A 64 -4.429 -13.167 4.272 1.00 0.00 H new ATOM 0 HG22 VAL A 64 -3.339 -12.060 3.405 1.00 0.00 H new ATOM 0 HG23 VAL A 64 -2.673 -13.454 4.289 1.00 0.00 H new ATOM 1004 N GLU A 65 -1.494 -10.317 7.888 1.00 0.00 N ATOM 1005 CA GLU A 65 -1.323 -9.316 8.960 1.00 0.00 C ATOM 1006 C GLU A 65 -0.438 -8.111 8.562 1.00 0.00 C ATOM 1007 O GLU A 65 -0.957 -6.991 8.533 1.00 0.00 O ATOM 1008 CB GLU A 65 -0.833 -9.983 10.263 1.00 0.00 C ATOM 1009 CG GLU A 65 -1.947 -10.164 11.302 1.00 0.00 C ATOM 1010 CD GLU A 65 -2.448 -8.812 11.854 1.00 0.00 C ATOM 1011 OE1 GLU A 65 -1.699 -8.141 12.606 1.00 0.00 O ATOM 1012 OE2 GLU A 65 -3.598 -8.419 11.547 1.00 0.00 O ATOM 0 H GLU A 65 -1.288 -11.269 8.191 1.00 0.00 H new ATOM 0 HA GLU A 65 -2.312 -8.893 9.138 1.00 0.00 H new ATOM 0 HB2 GLU A 65 -0.403 -10.956 10.027 1.00 0.00 H new ATOM 0 HB3 GLU A 65 -0.035 -9.379 10.696 1.00 0.00 H new ATOM 0 HG2 GLU A 65 -2.780 -10.702 10.850 1.00 0.00 H new ATOM 0 HG3 GLU A 65 -1.579 -10.778 12.124 1.00 0.00 H new ATOM 1019 N PRO A 66 0.862 -8.280 8.232 1.00 0.00 N ATOM 1020 CA PRO A 66 1.725 -7.167 7.829 1.00 0.00 C ATOM 1021 C PRO A 66 1.264 -6.508 6.521 1.00 0.00 C ATOM 1022 O PRO A 66 1.244 -5.279 6.445 1.00 0.00 O ATOM 1023 CB PRO A 66 3.141 -7.744 7.738 1.00 0.00 C ATOM 1024 CG PRO A 66 2.920 -9.238 7.514 1.00 0.00 C ATOM 1025 CD PRO A 66 1.629 -9.517 8.274 1.00 0.00 C ATOM 0 HA PRO A 66 1.685 -6.357 8.557 1.00 0.00 H new ATOM 0 HB2 PRO A 66 3.702 -7.296 6.918 1.00 0.00 H new ATOM 0 HB3 PRO A 66 3.707 -7.557 8.650 1.00 0.00 H new ATOM 0 HG2 PRO A 66 2.823 -9.476 6.455 1.00 0.00 H new ATOM 0 HG3 PRO A 66 3.750 -9.830 7.899 1.00 0.00 H new ATOM 0 HD2 PRO A 66 1.075 -10.335 7.814 1.00 0.00 H new ATOM 0 HD3 PRO A 66 1.838 -9.812 9.302 1.00 0.00 H new ATOM 1033 N LEU A 67 0.820 -7.277 5.523 1.00 0.00 N ATOM 1034 CA LEU A 67 0.248 -6.760 4.270 1.00 0.00 C ATOM 1035 C LEU A 67 -0.928 -5.798 4.532 1.00 0.00 C ATOM 1036 O LEU A 67 -0.930 -4.668 4.046 1.00 0.00 O ATOM 1037 CB LEU A 67 -0.104 -7.964 3.373 1.00 0.00 C ATOM 1038 CG LEU A 67 -0.693 -7.605 1.991 1.00 0.00 C ATOM 1039 CD1 LEU A 67 -0.245 -8.625 0.940 1.00 0.00 C ATOM 1040 CD2 LEU A 67 -2.224 -7.622 2.010 1.00 0.00 C ATOM 0 H LEU A 67 0.847 -8.296 5.561 1.00 0.00 H new ATOM 0 HA LEU A 67 0.975 -6.146 3.739 1.00 0.00 H new ATOM 0 HB2 LEU A 67 0.796 -8.560 3.223 1.00 0.00 H new ATOM 0 HB3 LEU A 67 -0.819 -8.594 3.902 1.00 0.00 H new ATOM 0 HG LEU A 67 -0.334 -6.605 1.748 1.00 0.00 H new ATOM 0 HD11 LEU A 67 -0.668 -8.359 -0.029 1.00 0.00 H new ATOM 0 HD12 LEU A 67 0.843 -8.625 0.873 1.00 0.00 H new ATOM 0 HD13 LEU A 67 -0.591 -9.618 1.226 1.00 0.00 H new ATOM 0 HD21 LEU A 67 -2.603 -7.365 1.021 1.00 0.00 H new ATOM 0 HD22 LEU A 67 -2.573 -8.617 2.285 1.00 0.00 H new ATOM 0 HD23 LEU A 67 -2.587 -6.896 2.738 1.00 0.00 H new ATOM 1052 N CYS A 68 -1.884 -6.194 5.377 1.00 0.00 N ATOM 1053 CA CYS A 68 -3.023 -5.386 5.826 1.00 0.00 C ATOM 1054 C CYS A 68 -2.643 -4.213 6.768 1.00 0.00 C ATOM 1055 O CYS A 68 -3.518 -3.497 7.261 1.00 0.00 O ATOM 1056 CB CYS A 68 -4.049 -6.344 6.457 1.00 0.00 C ATOM 1057 SG CYS A 68 -5.703 -5.592 6.490 1.00 0.00 S ATOM 0 H CYS A 68 -1.886 -7.129 5.786 1.00 0.00 H new ATOM 0 HA CYS A 68 -3.454 -4.879 4.963 1.00 0.00 H new ATOM 0 HB2 CYS A 68 -4.080 -7.275 5.891 1.00 0.00 H new ATOM 0 HB3 CYS A 68 -3.740 -6.598 7.471 1.00 0.00 H new ATOM 0 HG CYS A 68 -5.607 -4.347 6.852 1.00 0.00 H new ATOM 1063 N ARG A 69 -1.344 -3.986 7.033 1.00 0.00 N ATOM 1064 CA ARG A 69 -0.805 -2.782 7.702 1.00 0.00 C ATOM 1065 C ARG A 69 -0.033 -1.900 6.720 1.00 0.00 C ATOM 1066 O ARG A 69 -0.297 -0.701 6.650 1.00 0.00 O ATOM 1067 CB ARG A 69 0.050 -3.165 8.930 1.00 0.00 C ATOM 1068 CG ARG A 69 -0.769 -3.251 10.229 1.00 0.00 C ATOM 1069 CD ARG A 69 -1.710 -4.462 10.307 1.00 0.00 C ATOM 1070 NE ARG A 69 -2.760 -4.264 11.323 1.00 0.00 N ATOM 1071 CZ ARG A 69 -3.921 -3.649 11.168 1.00 0.00 C ATOM 1072 NH1 ARG A 69 -4.320 -3.158 10.027 1.00 0.00 N ATOM 1073 NH2 ARG A 69 -4.720 -3.504 12.186 1.00 0.00 N ATOM 0 H ARG A 69 -0.616 -4.654 6.781 1.00 0.00 H new ATOM 0 HA ARG A 69 -1.647 -2.193 8.065 1.00 0.00 H new ATOM 0 HB2 ARG A 69 0.531 -4.126 8.746 1.00 0.00 H new ATOM 0 HB3 ARG A 69 0.845 -2.430 9.056 1.00 0.00 H new ATOM 0 HG2 ARG A 69 -0.083 -3.284 11.075 1.00 0.00 H new ATOM 0 HG3 ARG A 69 -1.359 -2.340 10.333 1.00 0.00 H new ATOM 0 HD2 ARG A 69 -2.171 -4.630 9.334 1.00 0.00 H new ATOM 0 HD3 ARG A 69 -1.135 -5.357 10.546 1.00 0.00 H new ATOM 0 HE ARG A 69 -2.570 -4.644 12.250 1.00 0.00 H new ATOM 0 HH11 ARG A 69 -3.727 -3.240 9.201 1.00 0.00 H new ATOM 0 HH12 ARG A 69 -5.225 -2.693 9.961 1.00 0.00 H new ATOM 0 HH21 ARG A 69 -4.450 -3.864 13.101 1.00 0.00 H new ATOM 0 HH22 ARG A 69 -5.615 -3.030 12.068 1.00 0.00 H new ATOM 1087 N ARG A 70 0.871 -2.479 5.918 1.00 0.00 N ATOM 1088 CA ARG A 70 1.630 -1.768 4.871 1.00 0.00 C ATOM 1089 C ARG A 70 0.722 -1.141 3.803 1.00 0.00 C ATOM 1090 O ARG A 70 0.957 -0.005 3.392 1.00 0.00 O ATOM 1091 CB ARG A 70 2.672 -2.700 4.223 1.00 0.00 C ATOM 1092 CG ARG A 70 3.721 -3.346 5.152 1.00 0.00 C ATOM 1093 CD ARG A 70 4.323 -2.467 6.267 1.00 0.00 C ATOM 1094 NE ARG A 70 3.765 -2.750 7.607 1.00 0.00 N ATOM 1095 CZ ARG A 70 4.053 -3.773 8.395 1.00 0.00 C ATOM 1096 NH1 ARG A 70 4.834 -4.747 8.017 1.00 0.00 N ATOM 1097 NH2 ARG A 70 3.564 -3.835 9.600 1.00 0.00 N ATOM 0 H ARG A 70 1.102 -3.471 5.977 1.00 0.00 H new ATOM 0 HA ARG A 70 2.150 -0.946 5.363 1.00 0.00 H new ATOM 0 HB2 ARG A 70 2.137 -3.500 3.712 1.00 0.00 H new ATOM 0 HB3 ARG A 70 3.203 -2.132 3.459 1.00 0.00 H new ATOM 0 HG2 ARG A 70 3.264 -4.217 5.621 1.00 0.00 H new ATOM 0 HG3 ARG A 70 4.540 -3.711 4.532 1.00 0.00 H new ATOM 0 HD2 ARG A 70 5.403 -2.616 6.293 1.00 0.00 H new ATOM 0 HD3 ARG A 70 4.151 -1.418 6.025 1.00 0.00 H new ATOM 0 HE ARG A 70 3.082 -2.082 7.964 1.00 0.00 H new ATOM 0 HH11 ARG A 70 5.247 -4.737 7.084 1.00 0.00 H new ATOM 0 HH12 ARG A 70 5.032 -5.519 8.654 1.00 0.00 H new ATOM 0 HH21 ARG A 70 2.955 -3.092 9.942 1.00 0.00 H new ATOM 0 HH22 ARG A 70 3.790 -4.627 10.202 1.00 0.00 H new ATOM 1111 N LEU A 71 -0.350 -1.831 3.394 1.00 0.00 N ATOM 1112 CA LEU A 71 -1.392 -1.257 2.531 1.00 0.00 C ATOM 1113 C LEU A 71 -2.218 -0.179 3.258 1.00 0.00 C ATOM 1114 O LEU A 71 -2.420 0.909 2.719 1.00 0.00 O ATOM 1115 CB LEU A 71 -2.285 -2.369 1.946 1.00 0.00 C ATOM 1116 CG LEU A 71 -1.560 -3.386 1.035 1.00 0.00 C ATOM 1117 CD1 LEU A 71 -2.577 -4.379 0.475 1.00 0.00 C ATOM 1118 CD2 LEU A 71 -0.840 -2.747 -0.152 1.00 0.00 C ATOM 0 H LEU A 71 -0.520 -2.803 3.652 1.00 0.00 H new ATOM 0 HA LEU A 71 -0.896 -0.754 1.701 1.00 0.00 H new ATOM 0 HB2 LEU A 71 -2.750 -2.911 2.770 1.00 0.00 H new ATOM 0 HB3 LEU A 71 -3.090 -1.904 1.376 1.00 0.00 H new ATOM 0 HG LEU A 71 -0.809 -3.868 1.662 1.00 0.00 H new ATOM 0 HD11 LEU A 71 -2.068 -5.097 -0.168 1.00 0.00 H new ATOM 0 HD12 LEU A 71 -3.061 -4.907 1.297 1.00 0.00 H new ATOM 0 HD13 LEU A 71 -3.329 -3.842 -0.104 1.00 0.00 H new ATOM 0 HD21 LEU A 71 -0.355 -3.523 -0.744 1.00 0.00 H new ATOM 0 HD22 LEU A 71 -1.562 -2.215 -0.772 1.00 0.00 H new ATOM 0 HD23 LEU A 71 -0.089 -2.046 0.212 1.00 0.00 H new ATOM 1130 N ASN A 72 -2.658 -0.453 4.492 1.00 0.00 N ATOM 1131 CA ASN A 72 -3.522 0.428 5.294 1.00 0.00 C ATOM 1132 C ASN A 72 -2.846 1.719 5.830 1.00 0.00 C ATOM 1133 O ASN A 72 -3.505 2.535 6.479 1.00 0.00 O ATOM 1134 CB ASN A 72 -4.153 -0.408 6.422 1.00 0.00 C ATOM 1135 CG ASN A 72 -5.333 0.300 7.080 1.00 0.00 C ATOM 1136 OD1 ASN A 72 -6.323 0.631 6.443 1.00 0.00 O ATOM 1137 ND2 ASN A 72 -5.280 0.541 8.372 1.00 0.00 N ATOM 0 H ASN A 72 -2.417 -1.318 4.976 1.00 0.00 H new ATOM 0 HA ASN A 72 -4.290 0.817 4.626 1.00 0.00 H new ATOM 0 HB2 ASN A 72 -4.486 -1.365 6.019 1.00 0.00 H new ATOM 0 HB3 ASN A 72 -3.397 -0.625 7.176 1.00 0.00 H new ATOM 0 HD21 ASN A 72 -6.062 1.002 8.837 1.00 0.00 H new ATOM 0 HD22 ASN A 72 -4.457 0.267 8.909 1.00 0.00 H new ATOM 1144 N THR A 73 -1.545 1.929 5.582 1.00 0.00 N ATOM 1145 CA THR A 73 -0.833 3.180 5.918 1.00 0.00 C ATOM 1146 C THR A 73 -0.592 4.071 4.689 1.00 0.00 C ATOM 1147 O THR A 73 -0.828 5.280 4.749 1.00 0.00 O ATOM 1148 CB THR A 73 0.433 2.902 6.754 1.00 0.00 C ATOM 1149 OG1 THR A 73 0.866 4.099 7.359 1.00 0.00 O ATOM 1150 CG2 THR A 73 1.620 2.317 5.990 1.00 0.00 C ATOM 0 H THR A 73 -0.948 1.231 5.138 1.00 0.00 H new ATOM 0 HA THR A 73 -1.488 3.770 6.559 1.00 0.00 H new ATOM 0 HB THR A 73 0.124 2.143 7.473 1.00 0.00 H new ATOM 0 HG1 THR A 73 1.670 3.924 7.892 1.00 0.00 H new ATOM 0 HG21 THR A 73 2.453 2.162 6.675 1.00 0.00 H new ATOM 0 HG22 THR A 73 1.333 1.363 5.547 1.00 0.00 H new ATOM 0 HG23 THR A 73 1.922 3.007 5.202 1.00 0.00 H new ATOM 1158 N LEU A 74 -0.224 3.492 3.535 1.00 0.00 N ATOM 1159 CA LEU A 74 -0.073 4.224 2.265 1.00 0.00 C ATOM 1160 C LEU A 74 -1.419 4.625 1.635 1.00 0.00 C ATOM 1161 O LEU A 74 -1.521 5.725 1.092 1.00 0.00 O ATOM 1162 CB LEU A 74 0.765 3.392 1.275 1.00 0.00 C ATOM 1163 CG LEU A 74 2.256 3.765 1.244 1.00 0.00 C ATOM 1164 CD1 LEU A 74 2.933 3.567 2.592 1.00 0.00 C ATOM 1165 CD2 LEU A 74 3.013 2.910 0.229 1.00 0.00 C ATOM 0 H LEU A 74 -0.021 2.496 3.455 1.00 0.00 H new ATOM 0 HA LEU A 74 0.446 5.155 2.493 1.00 0.00 H new ATOM 0 HB2 LEU A 74 0.671 2.337 1.533 1.00 0.00 H new ATOM 0 HB3 LEU A 74 0.351 3.513 0.274 1.00 0.00 H new ATOM 0 HG LEU A 74 2.289 4.820 0.970 1.00 0.00 H new ATOM 0 HD11 LEU A 74 3.984 3.845 2.515 1.00 0.00 H new ATOM 0 HD12 LEU A 74 2.446 4.193 3.339 1.00 0.00 H new ATOM 0 HD13 LEU A 74 2.855 2.521 2.888 1.00 0.00 H new ATOM 0 HD21 LEU A 74 4.065 3.194 0.227 1.00 0.00 H new ATOM 0 HD22 LEU A 74 2.922 1.858 0.499 1.00 0.00 H new ATOM 0 HD23 LEU A 74 2.593 3.067 -0.764 1.00 0.00 H new ATOM 1177 N ASN A 75 -2.460 3.783 1.714 1.00 0.00 N ATOM 1178 CA ASN A 75 -3.778 4.078 1.125 1.00 0.00 C ATOM 1179 C ASN A 75 -4.411 5.379 1.666 1.00 0.00 C ATOM 1180 O ASN A 75 -5.032 6.138 0.917 1.00 0.00 O ATOM 1181 CB ASN A 75 -4.717 2.859 1.290 1.00 0.00 C ATOM 1182 CG ASN A 75 -5.296 2.674 2.686 1.00 0.00 C ATOM 1183 OD1 ASN A 75 -4.677 2.979 3.690 1.00 0.00 O ATOM 1184 ND2 ASN A 75 -6.510 2.191 2.801 1.00 0.00 N ATOM 0 H ASN A 75 -2.414 2.880 2.186 1.00 0.00 H new ATOM 0 HA ASN A 75 -3.626 4.259 0.061 1.00 0.00 H new ATOM 0 HB2 ASN A 75 -5.540 2.956 0.582 1.00 0.00 H new ATOM 0 HB3 ASN A 75 -4.168 1.957 1.019 1.00 0.00 H new ATOM 0 HD21 ASN A 75 -6.927 2.074 3.725 1.00 0.00 H new ATOM 0 HD22 ASN A 75 -7.037 1.932 1.967 1.00 0.00 H new ATOM 1191 N LYS A 76 -4.205 5.654 2.957 1.00 0.00 N ATOM 1192 CA LYS A 76 -4.669 6.836 3.690 1.00 0.00 C ATOM 1193 C LYS A 76 -4.063 8.122 3.121 1.00 0.00 C ATOM 1194 O LYS A 76 -4.785 9.090 2.881 1.00 0.00 O ATOM 1195 CB LYS A 76 -4.349 6.606 5.180 1.00 0.00 C ATOM 1196 CG LYS A 76 -5.115 7.549 6.123 1.00 0.00 C ATOM 1197 CD LYS A 76 -5.114 7.034 7.573 1.00 0.00 C ATOM 1198 CE LYS A 76 -3.705 6.960 8.182 1.00 0.00 C ATOM 1199 NZ LYS A 76 -3.734 6.356 9.541 1.00 0.00 N ATOM 0 H LYS A 76 -3.677 5.018 3.555 1.00 0.00 H new ATOM 0 HA LYS A 76 -5.745 6.971 3.579 1.00 0.00 H new ATOM 0 HB2 LYS A 76 -4.586 5.574 5.439 1.00 0.00 H new ATOM 0 HB3 LYS A 76 -3.279 6.737 5.338 1.00 0.00 H new ATOM 0 HG2 LYS A 76 -4.664 8.541 6.090 1.00 0.00 H new ATOM 0 HG3 LYS A 76 -6.143 7.654 5.776 1.00 0.00 H new ATOM 0 HD2 LYS A 76 -5.735 7.688 8.186 1.00 0.00 H new ATOM 0 HD3 LYS A 76 -5.569 6.044 7.602 1.00 0.00 H new ATOM 0 HE2 LYS A 76 -3.057 6.370 7.534 1.00 0.00 H new ATOM 0 HE3 LYS A 76 -3.277 7.961 8.236 1.00 0.00 H new ATOM 0 HZ1 LYS A 76 -2.768 6.320 9.925 1.00 0.00 H new ATOM 0 HZ2 LYS A 76 -4.334 6.933 10.165 1.00 0.00 H new ATOM 0 HZ3 LYS A 76 -4.120 5.392 9.484 1.00 0.00 H new ATOM 1213 N CYS A 77 -2.760 8.102 2.828 1.00 0.00 N ATOM 1214 CA CYS A 77 -2.050 9.175 2.129 1.00 0.00 C ATOM 1215 C CYS A 77 -2.453 9.288 0.641 1.00 0.00 C ATOM 1216 O CYS A 77 -2.607 10.395 0.128 1.00 0.00 O ATOM 1217 CB CYS A 77 -0.540 8.944 2.288 1.00 0.00 C ATOM 1218 SG CYS A 77 0.350 10.463 1.840 1.00 0.00 S ATOM 0 H CYS A 77 -2.155 7.319 3.077 1.00 0.00 H new ATOM 0 HA CYS A 77 -2.330 10.128 2.578 1.00 0.00 H new ATOM 0 HB2 CYS A 77 -0.310 8.664 3.316 1.00 0.00 H new ATOM 0 HB3 CYS A 77 -0.218 8.119 1.653 1.00 0.00 H new ATOM 0 HG CYS A 77 1.629 10.272 1.975 1.00 0.00 H new ATOM 1224 N ALA A 78 -2.668 8.162 -0.052 1.00 0.00 N ATOM 1225 CA ALA A 78 -3.030 8.126 -1.476 1.00 0.00 C ATOM 1226 C ALA A 78 -4.388 8.789 -1.811 1.00 0.00 C ATOM 1227 O ALA A 78 -4.572 9.280 -2.927 1.00 0.00 O ATOM 1228 CB ALA A 78 -3.001 6.665 -1.950 1.00 0.00 C ATOM 0 H ALA A 78 -2.594 7.235 0.367 1.00 0.00 H new ATOM 0 HA ALA A 78 -2.293 8.726 -2.010 1.00 0.00 H new ATOM 0 HB1 ALA A 78 -3.268 6.620 -3.006 1.00 0.00 H new ATOM 0 HB2 ALA A 78 -2.000 6.257 -1.811 1.00 0.00 H new ATOM 0 HB3 ALA A 78 -3.715 6.080 -1.370 1.00 0.00 H new