USER MOD reduce.3.24.130724 H: found=0, std=0, add=381, rem=0, adj=9 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 -20:sc= 0.0155 USER MOD Set 1.2: A 77 CYS SG : rot 180:sc= 0.0125 USER MOD Single : A 22 LYS NZ :NH3+ -121:sc= -0.0266 (180deg=-1.1) USER MOD Single : A 25 CYS SG : rot 180:sc= -0.0599 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= -0.0659 X(o=-0.066,f=-0.066) USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 44 GLN : amide:sc= 0 X(o=0,f=-0.069) USER MOD Single : A 48 ASN : amide:sc= 0 X(o=0,f=-0.034) 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 61:sc= 0.825 USER MOD Single : A 75 ASN :FLIP amide:sc= -1.56 F(o=-2.5!,f=-1.6) USER MOD Single : A 76 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 274 N ILE A 19 8.858 7.562 7.456 1.00 0.00 N ATOM 275 CA ILE A 19 9.268 6.255 8.001 1.00 0.00 C ATOM 276 C ILE A 19 8.109 5.237 7.950 1.00 0.00 C ATOM 277 O ILE A 19 8.332 4.079 7.601 1.00 0.00 O ATOM 278 CB ILE A 19 9.899 6.399 9.411 1.00 0.00 C ATOM 279 CG1 ILE A 19 11.173 7.285 9.411 1.00 0.00 C ATOM 280 CG2 ILE A 19 10.292 5.017 9.969 1.00 0.00 C ATOM 281 CD1 ILE A 19 10.920 8.783 9.634 1.00 0.00 C ATOM 0 HA ILE A 19 10.054 5.851 7.362 1.00 0.00 H new ATOM 0 HB ILE A 19 9.139 6.874 10.032 1.00 0.00 H new ATOM 0 HG12 ILE A 19 11.847 6.926 10.188 1.00 0.00 H new ATOM 0 HG13 ILE A 19 11.687 7.156 8.459 1.00 0.00 H new ATOM 0 HG21 ILE A 19 10.733 5.136 10.959 1.00 0.00 H new ATOM 0 HG22 ILE A 19 9.405 4.388 10.041 1.00 0.00 H new ATOM 0 HG23 ILE A 19 11.016 4.548 9.303 1.00 0.00 H new ATOM 0 HD11 ILE A 19 11.869 9.319 9.617 1.00 0.00 H new ATOM 0 HD12 ILE A 19 10.274 9.165 8.843 1.00 0.00 H new ATOM 0 HD13 ILE A 19 10.437 8.931 10.600 1.00 0.00 H new ATOM 293 N GLU A 20 6.864 5.671 8.189 1.00 0.00 N ATOM 294 CA GLU A 20 5.645 4.874 7.962 1.00 0.00 C ATOM 295 C GLU A 20 5.592 4.311 6.529 1.00 0.00 C ATOM 296 O GLU A 20 5.547 3.095 6.327 1.00 0.00 O ATOM 297 CB GLU A 20 4.389 5.725 8.233 1.00 0.00 C ATOM 298 CG GLU A 20 4.001 5.784 9.717 1.00 0.00 C ATOM 299 CD GLU A 20 2.720 6.609 9.989 1.00 0.00 C ATOM 300 OE1 GLU A 20 2.245 7.374 9.110 1.00 0.00 O ATOM 301 OE2 GLU A 20 2.152 6.475 11.102 1.00 0.00 O ATOM 0 H GLU A 20 6.669 6.604 8.553 1.00 0.00 H new ATOM 0 HA GLU A 20 5.671 4.034 8.656 1.00 0.00 H new ATOM 0 HB2 GLU A 20 4.560 6.738 7.869 1.00 0.00 H new ATOM 0 HB3 GLU A 20 3.554 5.319 7.663 1.00 0.00 H new ATOM 0 HG2 GLU A 20 3.855 4.769 10.087 1.00 0.00 H new ATOM 0 HG3 GLU A 20 4.827 6.214 10.283 1.00 0.00 H new ATOM 308 N ALA A 21 5.627 5.195 5.526 1.00 0.00 N ATOM 309 CA ALA A 21 5.617 4.827 4.111 1.00 0.00 C ATOM 310 C ALA A 21 6.828 3.956 3.712 1.00 0.00 C ATOM 311 O ALA A 21 6.671 3.000 2.952 1.00 0.00 O ATOM 312 CB ALA A 21 5.548 6.114 3.281 1.00 0.00 C ATOM 0 H ALA A 21 5.664 6.203 5.680 1.00 0.00 H new ATOM 0 HA ALA A 21 4.741 4.208 3.914 1.00 0.00 H new ATOM 0 HB1 ALA A 21 5.539 5.863 2.220 1.00 0.00 H new ATOM 0 HB2 ALA A 21 4.639 6.660 3.532 1.00 0.00 H new ATOM 0 HB3 ALA A 21 6.417 6.735 3.500 1.00 0.00 H new ATOM 318 N LYS A 22 8.020 4.250 4.250 1.00 0.00 N ATOM 319 CA LYS A 22 9.268 3.499 4.030 1.00 0.00 C ATOM 320 C LYS A 22 9.142 2.032 4.451 1.00 0.00 C ATOM 321 O LYS A 22 9.393 1.149 3.633 1.00 0.00 O ATOM 322 CB LYS A 22 10.426 4.223 4.741 1.00 0.00 C ATOM 323 CG LYS A 22 11.805 3.621 4.433 1.00 0.00 C ATOM 324 CD LYS A 22 12.963 4.317 5.172 1.00 0.00 C ATOM 325 CE LYS A 22 13.379 5.685 4.601 1.00 0.00 C ATOM 326 NZ LYS A 22 12.518 6.810 5.058 1.00 0.00 N ATOM 0 H LYS A 22 8.148 5.047 4.874 1.00 0.00 H new ATOM 0 HA LYS A 22 9.482 3.472 2.962 1.00 0.00 H new ATOM 0 HB2 LYS A 22 10.423 5.273 4.447 1.00 0.00 H new ATOM 0 HB3 LYS A 22 10.257 4.192 5.817 1.00 0.00 H new ATOM 0 HG2 LYS A 22 11.798 2.564 4.700 1.00 0.00 H new ATOM 0 HG3 LYS A 22 11.985 3.677 3.359 1.00 0.00 H new ATOM 0 HD2 LYS A 22 12.679 4.449 6.216 1.00 0.00 H new ATOM 0 HD3 LYS A 22 13.830 3.657 5.158 1.00 0.00 H new ATOM 0 HE2 LYS A 22 14.411 5.890 4.886 1.00 0.00 H new ATOM 0 HE3 LYS A 22 13.353 5.638 3.512 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 12.087 7.274 4.233 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 11.769 6.444 5.680 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 13.096 7.499 5.580 1.00 0.00 H new ATOM 340 N GLU A 23 8.727 1.757 5.691 1.00 0.00 N ATOM 341 CA GLU A 23 8.542 0.383 6.193 1.00 0.00 C ATOM 342 C GLU A 23 7.489 -0.416 5.410 1.00 0.00 C ATOM 343 O GLU A 23 7.606 -1.635 5.289 1.00 0.00 O ATOM 344 CB GLU A 23 8.147 0.376 7.679 1.00 0.00 C ATOM 345 CG GLU A 23 9.288 0.789 8.616 1.00 0.00 C ATOM 346 CD GLU A 23 8.952 0.459 10.086 1.00 0.00 C ATOM 347 OE1 GLU A 23 7.895 0.897 10.599 1.00 0.00 O ATOM 348 OE2 GLU A 23 9.752 -0.251 10.745 1.00 0.00 O ATOM 0 H GLU A 23 8.508 2.478 6.379 1.00 0.00 H new ATOM 0 HA GLU A 23 9.510 -0.099 6.055 1.00 0.00 H new ATOM 0 HB2 GLU A 23 7.304 1.051 7.826 1.00 0.00 H new ATOM 0 HB3 GLU A 23 7.807 -0.623 7.952 1.00 0.00 H new ATOM 0 HG2 GLU A 23 10.204 0.275 8.326 1.00 0.00 H new ATOM 0 HG3 GLU A 23 9.476 1.858 8.515 1.00 0.00 H new ATOM 355 N ALA A 24 6.455 0.240 4.881 1.00 0.00 N ATOM 356 CA ALA A 24 5.454 -0.385 4.020 1.00 0.00 C ATOM 357 C ALA A 24 5.985 -0.696 2.610 1.00 0.00 C ATOM 358 O ALA A 24 5.890 -1.839 2.154 1.00 0.00 O ATOM 359 CB ALA A 24 4.223 0.523 4.005 1.00 0.00 C ATOM 0 H ALA A 24 6.289 1.233 5.042 1.00 0.00 H new ATOM 0 HA ALA A 24 5.185 -1.362 4.422 1.00 0.00 H new ATOM 0 HB1 ALA A 24 3.454 0.084 3.369 1.00 0.00 H new ATOM 0 HB2 ALA A 24 3.837 0.630 5.019 1.00 0.00 H new ATOM 0 HB3 ALA A 24 4.499 1.503 3.616 1.00 0.00 H new ATOM 365 N CYS A 25 6.569 0.294 1.931 1.00 0.00 N ATOM 366 CA CYS A 25 7.152 0.162 0.596 1.00 0.00 C ATOM 367 C CYS A 25 8.258 -0.910 0.552 1.00 0.00 C ATOM 368 O CYS A 25 8.235 -1.801 -0.300 1.00 0.00 O ATOM 369 CB CYS A 25 7.663 1.548 0.170 1.00 0.00 C ATOM 370 SG CYS A 25 8.189 1.540 -1.568 1.00 0.00 S ATOM 0 H CYS A 25 6.651 1.238 2.308 1.00 0.00 H new ATOM 0 HA CYS A 25 6.395 -0.182 -0.109 1.00 0.00 H new ATOM 0 HB2 CYS A 25 6.877 2.289 0.313 1.00 0.00 H new ATOM 0 HB3 CYS A 25 8.498 1.843 0.805 1.00 0.00 H new ATOM 0 HG CYS A 25 8.613 2.724 -1.898 1.00 0.00 H new ATOM 376 N ASP A 26 9.210 -0.850 1.490 1.00 0.00 N ATOM 377 CA ASP A 26 10.304 -1.819 1.620 1.00 0.00 C ATOM 378 C ASP A 26 9.793 -3.241 1.918 1.00 0.00 C ATOM 379 O ASP A 26 10.231 -4.200 1.274 1.00 0.00 O ATOM 380 CB ASP A 26 11.275 -1.345 2.710 1.00 0.00 C ATOM 381 CG ASP A 26 12.502 -2.266 2.815 1.00 0.00 C ATOM 382 OD1 ASP A 26 13.386 -2.198 1.925 1.00 0.00 O ATOM 383 OD2 ASP A 26 12.595 -3.046 3.791 1.00 0.00 O ATOM 0 H ASP A 26 9.242 -0.112 2.194 1.00 0.00 H new ATOM 0 HA ASP A 26 10.825 -1.873 0.664 1.00 0.00 H new ATOM 0 HB2 ASP A 26 11.600 -0.328 2.491 1.00 0.00 H new ATOM 0 HB3 ASP A 26 10.759 -1.315 3.670 1.00 0.00 H new ATOM 388 N TRP A 27 8.846 -3.390 2.854 1.00 0.00 N ATOM 389 CA TRP A 27 8.288 -4.700 3.206 1.00 0.00 C ATOM 390 C TRP A 27 7.539 -5.364 2.043 1.00 0.00 C ATOM 391 O TRP A 27 7.764 -6.542 1.784 1.00 0.00 O ATOM 392 CB TRP A 27 7.386 -4.610 4.439 1.00 0.00 C ATOM 393 CG TRP A 27 6.891 -5.947 4.896 1.00 0.00 C ATOM 394 CD1 TRP A 27 7.545 -6.755 5.761 1.00 0.00 C ATOM 395 CD2 TRP A 27 5.729 -6.706 4.430 1.00 0.00 C ATOM 396 NE1 TRP A 27 6.885 -7.964 5.852 1.00 0.00 N ATOM 397 CE2 TRP A 27 5.790 -8.006 5.016 1.00 0.00 C ATOM 398 CE3 TRP A 27 4.658 -6.454 3.543 1.00 0.00 C ATOM 399 CZ2 TRP A 27 4.867 -9.012 4.706 1.00 0.00 C ATOM 400 CZ3 TRP A 27 3.710 -7.452 3.242 1.00 0.00 C ATOM 401 CH2 TRP A 27 3.817 -8.732 3.813 1.00 0.00 C ATOM 0 H TRP A 27 8.449 -2.613 3.383 1.00 0.00 H new ATOM 0 HA TRP A 27 9.142 -5.336 3.441 1.00 0.00 H new ATOM 0 HB2 TRP A 27 7.936 -4.134 5.251 1.00 0.00 H new ATOM 0 HB3 TRP A 27 6.533 -3.970 4.213 1.00 0.00 H new ATOM 0 HD1 TRP A 27 8.445 -6.494 6.298 1.00 0.00 H new ATOM 0 HE1 TRP A 27 7.172 -8.730 6.461 1.00 0.00 H new ATOM 0 HE3 TRP A 27 4.565 -5.479 3.088 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 4.960 -9.993 5.148 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 2.895 -7.232 2.568 1.00 0.00 H new ATOM 0 HH2 TRP A 27 3.096 -9.497 3.567 1.00 0.00 H new ATOM 412 N LEU A 28 6.676 -4.635 1.321 1.00 0.00 N ATOM 413 CA LEU A 28 5.912 -5.184 0.187 1.00 0.00 C ATOM 414 C LEU A 28 6.828 -5.795 -0.889 1.00 0.00 C ATOM 415 O LEU A 28 6.568 -6.902 -1.370 1.00 0.00 O ATOM 416 CB LEU A 28 5.008 -4.081 -0.399 1.00 0.00 C ATOM 417 CG LEU A 28 3.740 -3.791 0.426 1.00 0.00 C ATOM 418 CD1 LEU A 28 3.089 -2.492 -0.050 1.00 0.00 C ATOM 419 CD2 LEU A 28 2.698 -4.907 0.293 1.00 0.00 C ATOM 0 H LEU A 28 6.487 -3.650 1.505 1.00 0.00 H new ATOM 0 HA LEU A 28 5.289 -6.000 0.552 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.588 -3.162 -0.487 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.712 -4.369 -1.408 1.00 0.00 H new ATOM 0 HG LEU A 28 4.055 -3.716 1.467 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.193 -2.296 0.540 1.00 0.00 H new ATOM 0 HD12 LEU A 28 3.791 -1.667 0.072 1.00 0.00 H new ATOM 0 HD13 LEU A 28 2.818 -2.585 -1.102 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.821 -4.659 0.892 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.406 -5.010 -0.752 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.124 -5.846 0.645 1.00 0.00 H new ATOM 431 N ARG A 29 7.940 -5.120 -1.215 1.00 0.00 N ATOM 432 CA ARG A 29 9.020 -5.654 -2.060 1.00 0.00 C ATOM 433 C ARG A 29 9.656 -6.910 -1.454 1.00 0.00 C ATOM 434 O ARG A 29 9.691 -7.948 -2.115 1.00 0.00 O ATOM 435 CB ARG A 29 10.038 -4.535 -2.352 1.00 0.00 C ATOM 436 CG ARG A 29 11.210 -4.998 -3.234 1.00 0.00 C ATOM 437 CD ARG A 29 11.977 -3.795 -3.795 1.00 0.00 C ATOM 438 NE ARG A 29 13.092 -4.221 -4.664 1.00 0.00 N ATOM 439 CZ ARG A 29 13.847 -3.450 -5.429 1.00 0.00 C ATOM 440 NH1 ARG A 29 13.681 -2.158 -5.493 1.00 0.00 N ATOM 441 NH2 ARG A 29 14.796 -3.969 -6.155 1.00 0.00 N ATOM 0 H ARG A 29 8.118 -4.169 -0.893 1.00 0.00 H new ATOM 0 HA ARG A 29 8.603 -5.983 -3.012 1.00 0.00 H new ATOM 0 HB2 ARG A 29 9.527 -3.707 -2.843 1.00 0.00 H new ATOM 0 HB3 ARG A 29 10.430 -4.154 -1.409 1.00 0.00 H new ATOM 0 HG2 ARG A 29 11.884 -5.625 -2.651 1.00 0.00 H new ATOM 0 HG3 ARG A 29 10.834 -5.610 -4.054 1.00 0.00 H new ATOM 0 HD2 ARG A 29 11.296 -3.160 -4.361 1.00 0.00 H new ATOM 0 HD3 ARG A 29 12.365 -3.194 -2.973 1.00 0.00 H new ATOM 0 HE ARG A 29 13.303 -5.219 -4.676 1.00 0.00 H new ATOM 0 HH11 ARG A 29 12.949 -1.710 -4.941 1.00 0.00 H new ATOM 0 HH12 ARG A 29 14.283 -1.596 -6.095 1.00 0.00 H new ATOM 0 HH21 ARG A 29 14.960 -4.975 -6.136 1.00 0.00 H new ATOM 0 HH22 ARG A 29 15.375 -3.369 -6.743 1.00 0.00 H new ATOM 455 N ALA A 30 10.121 -6.842 -0.206 1.00 0.00 N ATOM 456 CA ALA A 30 10.763 -7.959 0.499 1.00 0.00 C ATOM 457 C ALA A 30 9.874 -9.218 0.644 1.00 0.00 C ATOM 458 O ALA A 30 10.383 -10.340 0.593 1.00 0.00 O ATOM 459 CB ALA A 30 11.241 -7.460 1.868 1.00 0.00 C ATOM 0 H ALA A 30 10.062 -5.993 0.357 1.00 0.00 H new ATOM 0 HA ALA A 30 11.605 -8.287 -0.110 1.00 0.00 H new ATOM 0 HB1 ALA A 30 11.721 -8.278 2.406 1.00 0.00 H new ATOM 0 HB2 ALA A 30 11.955 -6.648 1.730 1.00 0.00 H new ATOM 0 HB3 ALA A 30 10.388 -7.099 2.442 1.00 0.00 H new ATOM 465 N ALA A 31 8.554 -9.054 0.785 1.00 0.00 N ATOM 466 CA ALA A 31 7.572 -10.139 0.871 1.00 0.00 C ATOM 467 C ALA A 31 7.325 -10.870 -0.469 1.00 0.00 C ATOM 468 O ALA A 31 6.710 -11.940 -0.480 1.00 0.00 O ATOM 469 CB ALA A 31 6.255 -9.561 1.411 1.00 0.00 C ATOM 0 H ALA A 31 8.126 -8.130 0.844 1.00 0.00 H new ATOM 0 HA ALA A 31 7.979 -10.894 1.544 1.00 0.00 H new ATOM 0 HB1 ALA A 31 5.511 -10.355 1.482 1.00 0.00 H new ATOM 0 HB2 ALA A 31 6.424 -9.132 2.399 1.00 0.00 H new ATOM 0 HB3 ALA A 31 5.894 -8.785 0.736 1.00 0.00 H new ATOM 475 N GLY A 32 7.794 -10.308 -1.591 1.00 0.00 N ATOM 476 CA GLY A 32 7.665 -10.868 -2.940 1.00 0.00 C ATOM 477 C GLY A 32 6.611 -10.191 -3.829 1.00 0.00 C ATOM 478 O GLY A 32 6.362 -10.684 -4.932 1.00 0.00 O ATOM 0 H GLY A 32 8.292 -9.418 -1.582 1.00 0.00 H new ATOM 0 HA2 GLY A 32 8.633 -10.803 -3.437 1.00 0.00 H new ATOM 0 HA3 GLY A 32 7.420 -11.927 -2.855 1.00 0.00 H new ATOM 482 N PHE A 33 6.001 -9.080 -3.390 1.00 0.00 N ATOM 483 CA PHE A 33 4.961 -8.347 -4.132 1.00 0.00 C ATOM 484 C PHE A 33 5.267 -6.834 -4.268 1.00 0.00 C ATOM 485 O PHE A 33 4.484 -5.994 -3.810 1.00 0.00 O ATOM 486 CB PHE A 33 3.583 -8.627 -3.505 1.00 0.00 C ATOM 487 CG PHE A 33 3.222 -10.097 -3.378 1.00 0.00 C ATOM 488 CD1 PHE A 33 2.986 -10.870 -4.533 1.00 0.00 C ATOM 489 CD2 PHE A 33 3.132 -10.700 -2.107 1.00 0.00 C ATOM 490 CE1 PHE A 33 2.677 -12.237 -4.418 1.00 0.00 C ATOM 491 CE2 PHE A 33 2.820 -12.066 -1.992 1.00 0.00 C ATOM 492 CZ PHE A 33 2.599 -12.837 -3.148 1.00 0.00 C ATOM 0 H PHE A 33 6.221 -8.656 -2.489 1.00 0.00 H new ATOM 0 HA PHE A 33 4.950 -8.717 -5.157 1.00 0.00 H new ATOM 0 HB2 PHE A 33 3.553 -8.174 -2.514 1.00 0.00 H new ATOM 0 HB3 PHE A 33 2.820 -8.132 -4.105 1.00 0.00 H new ATOM 0 HD1 PHE A 33 3.043 -10.411 -5.509 1.00 0.00 H new ATOM 0 HD2 PHE A 33 3.303 -10.111 -1.218 1.00 0.00 H new ATOM 0 HE1 PHE A 33 2.499 -12.827 -5.305 1.00 0.00 H new ATOM 0 HE2 PHE A 33 2.750 -12.524 -1.016 1.00 0.00 H new ATOM 0 HZ PHE A 33 2.370 -13.889 -3.060 1.00 0.00 H new ATOM 502 N PRO A 34 6.371 -6.448 -4.949 1.00 0.00 N ATOM 503 CA PRO A 34 6.718 -5.041 -5.189 1.00 0.00 C ATOM 504 C PRO A 34 5.712 -4.304 -6.085 1.00 0.00 C ATOM 505 O PRO A 34 5.652 -3.075 -6.053 1.00 0.00 O ATOM 506 CB PRO A 34 8.107 -5.061 -5.836 1.00 0.00 C ATOM 507 CG PRO A 34 8.185 -6.435 -6.497 1.00 0.00 C ATOM 508 CD PRO A 34 7.360 -7.322 -5.569 1.00 0.00 C ATOM 0 HA PRO A 34 6.701 -4.492 -4.247 1.00 0.00 H new ATOM 0 HB2 PRO A 34 8.219 -4.260 -6.566 1.00 0.00 H new ATOM 0 HB3 PRO A 34 8.895 -4.929 -5.095 1.00 0.00 H new ATOM 0 HG2 PRO A 34 7.775 -6.419 -7.507 1.00 0.00 H new ATOM 0 HG3 PRO A 34 9.214 -6.785 -6.577 1.00 0.00 H new ATOM 0 HD2 PRO A 34 6.876 -8.125 -6.125 1.00 0.00 H new ATOM 0 HD3 PRO A 34 7.992 -7.792 -4.815 1.00 0.00 H new ATOM 516 N GLN A 35 4.892 -5.029 -6.856 1.00 0.00 N ATOM 517 CA GLN A 35 3.831 -4.462 -7.695 1.00 0.00 C ATOM 518 C GLN A 35 2.862 -3.563 -6.909 1.00 0.00 C ATOM 519 O GLN A 35 2.484 -2.498 -7.396 1.00 0.00 O ATOM 520 CB GLN A 35 3.092 -5.582 -8.452 1.00 0.00 C ATOM 521 CG GLN A 35 2.349 -6.598 -7.560 1.00 0.00 C ATOM 522 CD GLN A 35 1.674 -7.695 -8.382 1.00 0.00 C ATOM 523 OE1 GLN A 35 2.306 -8.438 -9.124 1.00 0.00 O ATOM 524 NE2 GLN A 35 0.370 -7.846 -8.291 1.00 0.00 N ATOM 0 H GLN A 35 4.949 -6.046 -6.915 1.00 0.00 H new ATOM 0 HA GLN A 35 4.308 -3.809 -8.426 1.00 0.00 H new ATOM 0 HB2 GLN A 35 2.373 -5.126 -9.132 1.00 0.00 H new ATOM 0 HB3 GLN A 35 3.814 -6.121 -9.066 1.00 0.00 H new ATOM 0 HG2 GLN A 35 3.053 -7.050 -6.861 1.00 0.00 H new ATOM 0 HG3 GLN A 35 1.599 -6.077 -6.965 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -0.172 -7.237 -7.679 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -0.098 -8.572 -8.833 1.00 0.00 H new ATOM 533 N TYR A 36 2.501 -3.947 -5.677 1.00 0.00 N ATOM 534 CA TYR A 36 1.637 -3.139 -4.812 1.00 0.00 C ATOM 535 C TYR A 36 2.328 -1.825 -4.424 1.00 0.00 C ATOM 536 O TYR A 36 1.765 -0.760 -4.657 1.00 0.00 O ATOM 537 CB TYR A 36 1.197 -3.947 -3.582 1.00 0.00 C ATOM 538 CG TYR A 36 0.404 -5.215 -3.880 1.00 0.00 C ATOM 539 CD1 TYR A 36 -0.687 -5.191 -4.774 1.00 0.00 C ATOM 540 CD2 TYR A 36 0.749 -6.423 -3.242 1.00 0.00 C ATOM 541 CE1 TYR A 36 -1.408 -6.370 -5.052 1.00 0.00 C ATOM 542 CE2 TYR A 36 0.029 -7.603 -3.512 1.00 0.00 C ATOM 543 CZ TYR A 36 -1.048 -7.583 -4.424 1.00 0.00 C ATOM 544 OH TYR A 36 -1.733 -8.730 -4.688 1.00 0.00 O ATOM 0 H TYR A 36 2.800 -4.826 -5.254 1.00 0.00 H new ATOM 0 HA TYR A 36 0.736 -2.875 -5.366 1.00 0.00 H new ATOM 0 HB2 TYR A 36 2.085 -4.220 -3.012 1.00 0.00 H new ATOM 0 HB3 TYR A 36 0.593 -3.303 -2.943 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -0.972 -4.263 -5.248 1.00 0.00 H new ATOM 0 HD2 TYR A 36 1.571 -6.444 -2.542 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -2.236 -6.346 -5.745 1.00 0.00 H new ATOM 0 HE2 TYR A 36 0.302 -8.525 -3.020 1.00 0.00 H new ATOM 0 HH TYR A 36 -1.349 -9.467 -4.169 1.00 0.00 H new ATOM 554 N ALA A 37 3.567 -1.884 -3.921 1.00 0.00 N ATOM 555 CA ALA A 37 4.386 -0.708 -3.603 1.00 0.00 C ATOM 556 C ALA A 37 4.544 0.264 -4.791 1.00 0.00 C ATOM 557 O ALA A 37 4.367 1.473 -4.631 1.00 0.00 O ATOM 558 CB ALA A 37 5.745 -1.178 -3.072 1.00 0.00 C ATOM 0 H ALA A 37 4.037 -2.767 -3.720 1.00 0.00 H new ATOM 0 HA ALA A 37 3.868 -0.134 -2.834 1.00 0.00 H new ATOM 0 HB1 ALA A 37 6.362 -0.312 -2.833 1.00 0.00 H new ATOM 0 HB2 ALA A 37 5.597 -1.777 -2.174 1.00 0.00 H new ATOM 0 HB3 ALA A 37 6.244 -1.780 -3.832 1.00 0.00 H new ATOM 564 N GLN A 38 4.826 -0.252 -5.993 1.00 0.00 N ATOM 565 CA GLN A 38 4.947 0.548 -7.222 1.00 0.00 C ATOM 566 C GLN A 38 3.651 1.293 -7.614 1.00 0.00 C ATOM 567 O GLN A 38 3.722 2.342 -8.256 1.00 0.00 O ATOM 568 CB GLN A 38 5.417 -0.355 -8.379 1.00 0.00 C ATOM 569 CG GLN A 38 6.903 -0.744 -8.285 1.00 0.00 C ATOM 570 CD GLN A 38 7.834 0.447 -8.513 1.00 0.00 C ATOM 571 OE1 GLN A 38 8.390 1.026 -7.589 1.00 0.00 O ATOM 572 NE2 GLN A 38 8.037 0.869 -9.745 1.00 0.00 N ATOM 0 H GLN A 38 4.979 -1.249 -6.144 1.00 0.00 H new ATOM 0 HA GLN A 38 5.685 1.324 -7.019 1.00 0.00 H new ATOM 0 HB2 GLN A 38 4.812 -1.261 -8.392 1.00 0.00 H new ATOM 0 HB3 GLN A 38 5.242 0.158 -9.325 1.00 0.00 H new ATOM 0 HG2 GLN A 38 7.102 -1.174 -7.303 1.00 0.00 H new ATOM 0 HG3 GLN A 38 7.120 -1.518 -9.022 1.00 0.00 H new ATOM 0 HE21 GLN A 38 7.582 0.398 -10.527 1.00 0.00 H new ATOM 0 HE22 GLN A 38 8.649 1.666 -9.917 1.00 0.00 H new ATOM 581 N LEU A 39 2.475 0.802 -7.203 1.00 0.00 N ATOM 582 CA LEU A 39 1.167 1.435 -7.438 1.00 0.00 C ATOM 583 C LEU A 39 0.859 2.634 -6.508 1.00 0.00 C ATOM 584 O LEU A 39 -0.201 3.249 -6.652 1.00 0.00 O ATOM 585 CB LEU A 39 0.065 0.346 -7.393 1.00 0.00 C ATOM 586 CG LEU A 39 -0.461 -0.055 -8.786 1.00 0.00 C ATOM 587 CD1 LEU A 39 0.600 -0.689 -9.687 1.00 0.00 C ATOM 588 CD2 LEU A 39 -1.604 -1.065 -8.645 1.00 0.00 C ATOM 0 H LEU A 39 2.403 -0.072 -6.682 1.00 0.00 H new ATOM 0 HA LEU A 39 1.194 1.885 -8.430 1.00 0.00 H new ATOM 0 HB2 LEU A 39 0.460 -0.539 -6.894 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -0.767 0.707 -6.789 1.00 0.00 H new ATOM 0 HG LEU A 39 -0.791 0.875 -9.250 1.00 0.00 H new ATOM 0 HD11 LEU A 39 0.155 -0.944 -10.649 1.00 0.00 H new ATOM 0 HD12 LEU A 39 1.416 0.017 -9.840 1.00 0.00 H new ATOM 0 HD13 LEU A 39 0.986 -1.592 -9.215 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -1.969 -1.342 -9.634 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -1.242 -1.955 -8.129 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -2.416 -0.618 -8.071 1.00 0.00 H new ATOM 600 N TYR A 40 1.759 3.005 -5.582 1.00 0.00 N ATOM 601 CA TYR A 40 1.594 4.180 -4.710 1.00 0.00 C ATOM 602 C TYR A 40 1.505 5.499 -5.493 1.00 0.00 C ATOM 603 O TYR A 40 0.546 6.252 -5.329 1.00 0.00 O ATOM 604 CB TYR A 40 2.725 4.264 -3.669 1.00 0.00 C ATOM 605 CG TYR A 40 2.669 5.494 -2.772 1.00 0.00 C ATOM 606 CD1 TYR A 40 1.449 5.907 -2.192 1.00 0.00 C ATOM 607 CD2 TYR A 40 3.840 6.240 -2.534 1.00 0.00 C ATOM 608 CE1 TYR A 40 1.397 7.072 -1.404 1.00 0.00 C ATOM 609 CE2 TYR A 40 3.797 7.393 -1.728 1.00 0.00 C ATOM 610 CZ TYR A 40 2.572 7.816 -1.166 1.00 0.00 C ATOM 611 OH TYR A 40 2.521 8.927 -0.383 1.00 0.00 O ATOM 0 H TYR A 40 2.627 2.495 -5.416 1.00 0.00 H new ATOM 0 HA TYR A 40 0.643 4.041 -4.197 1.00 0.00 H new ATOM 0 HB2 TYR A 40 2.692 3.372 -3.043 1.00 0.00 H new ATOM 0 HB3 TYR A 40 3.682 4.253 -4.190 1.00 0.00 H new ATOM 0 HD1 TYR A 40 0.553 5.327 -2.354 1.00 0.00 H new ATOM 0 HD2 TYR A 40 4.776 5.926 -2.972 1.00 0.00 H new ATOM 0 HE1 TYR A 40 0.458 7.397 -0.981 1.00 0.00 H new ATOM 0 HE2 TYR A 40 4.700 7.954 -1.539 1.00 0.00 H new ATOM 0 HH TYR A 40 1.598 9.253 -0.337 1.00 0.00 H new ATOM 621 N GLU A 41 2.486 5.789 -6.353 1.00 0.00 N ATOM 622 CA GLU A 41 2.534 7.045 -7.124 1.00 0.00 C ATOM 623 C GLU A 41 1.401 7.163 -8.161 1.00 0.00 C ATOM 624 O GLU A 41 0.992 8.271 -8.516 1.00 0.00 O ATOM 625 CB GLU A 41 3.897 7.193 -7.816 1.00 0.00 C ATOM 626 CG GLU A 41 5.031 7.425 -6.808 1.00 0.00 C ATOM 627 CD GLU A 41 6.374 7.650 -7.531 1.00 0.00 C ATOM 628 OE1 GLU A 41 6.625 8.779 -8.020 1.00 0.00 O ATOM 629 OE2 GLU A 41 7.195 6.703 -7.611 1.00 0.00 O ATOM 0 H GLU A 41 3.270 5.164 -6.538 1.00 0.00 H new ATOM 0 HA GLU A 41 2.392 7.854 -6.408 1.00 0.00 H new ATOM 0 HB2 GLU A 41 4.107 6.296 -8.398 1.00 0.00 H new ATOM 0 HB3 GLU A 41 3.859 8.027 -8.517 1.00 0.00 H new ATOM 0 HG2 GLU A 41 4.799 8.290 -6.187 1.00 0.00 H new ATOM 0 HG3 GLU A 41 5.112 6.566 -6.142 1.00 0.00 H new ATOM 636 N ASP A 42 0.845 6.032 -8.611 1.00 0.00 N ATOM 637 CA ASP A 42 -0.357 5.963 -9.456 1.00 0.00 C ATOM 638 C ASP A 42 -1.674 6.072 -8.646 1.00 0.00 C ATOM 639 O ASP A 42 -2.766 6.105 -9.215 1.00 0.00 O ATOM 640 CB ASP A 42 -0.295 4.661 -10.275 1.00 0.00 C ATOM 641 CG ASP A 42 -1.212 4.677 -11.512 1.00 0.00 C ATOM 642 OD1 ASP A 42 -1.237 5.693 -12.250 1.00 0.00 O ATOM 643 OD2 ASP A 42 -1.860 3.641 -11.796 1.00 0.00 O ATOM 0 H ASP A 42 1.228 5.112 -8.392 1.00 0.00 H new ATOM 0 HA ASP A 42 -0.366 6.824 -10.124 1.00 0.00 H new ATOM 0 HB2 ASP A 42 0.733 4.490 -10.595 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -0.574 3.824 -9.635 1.00 0.00 H new ATOM 648 N SER A 43 -1.577 6.154 -7.313 1.00 0.00 N ATOM 649 CA SER A 43 -2.659 6.190 -6.320 1.00 0.00 C ATOM 650 C SER A 43 -3.672 5.039 -6.459 1.00 0.00 C ATOM 651 O SER A 43 -4.889 5.240 -6.481 1.00 0.00 O ATOM 652 CB SER A 43 -3.306 7.583 -6.283 1.00 0.00 C ATOM 653 OG SER A 43 -3.912 7.795 -5.019 1.00 0.00 O ATOM 0 H SER A 43 -0.663 6.201 -6.863 1.00 0.00 H new ATOM 0 HA SER A 43 -2.208 6.013 -5.343 1.00 0.00 H new ATOM 0 HB2 SER A 43 -2.553 8.349 -6.469 1.00 0.00 H new ATOM 0 HB3 SER A 43 -4.051 7.669 -7.074 1.00 0.00 H new ATOM 0 HG SER A 43 -4.323 8.685 -4.998 1.00 0.00 H new ATOM 659 N GLN A 44 -3.160 3.802 -6.548 1.00 0.00 N ATOM 660 CA GLN A 44 -3.957 2.569 -6.687 1.00 0.00 C ATOM 661 C GLN A 44 -3.690 1.544 -5.566 1.00 0.00 C ATOM 662 O GLN A 44 -3.865 0.342 -5.753 1.00 0.00 O ATOM 663 CB GLN A 44 -3.804 1.979 -8.100 1.00 0.00 C ATOM 664 CG GLN A 44 -4.183 2.980 -9.205 1.00 0.00 C ATOM 665 CD GLN A 44 -4.718 2.326 -10.481 1.00 0.00 C ATOM 666 OE1 GLN A 44 -4.391 1.204 -10.850 1.00 0.00 O ATOM 667 NE2 GLN A 44 -5.610 2.994 -11.187 1.00 0.00 N ATOM 0 H GLN A 44 -2.156 3.625 -6.525 1.00 0.00 H new ATOM 0 HA GLN A 44 -5.005 2.842 -6.562 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -2.773 1.657 -8.245 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -4.431 1.092 -8.189 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -4.936 3.666 -8.817 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -3.307 3.578 -9.455 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -5.895 3.929 -10.896 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -6.015 2.575 -12.024 1.00 0.00 H new ATOM 676 N PHE A 45 -3.272 2.013 -4.386 1.00 0.00 N ATOM 677 CA PHE A 45 -3.235 1.232 -3.141 1.00 0.00 C ATOM 678 C PHE A 45 -4.631 0.788 -2.632 1.00 0.00 C ATOM 679 O PHE A 45 -4.813 -0.412 -2.402 1.00 0.00 O ATOM 680 CB PHE A 45 -2.471 2.013 -2.058 1.00 0.00 C ATOM 681 CG PHE A 45 -1.072 1.506 -1.794 1.00 0.00 C ATOM 682 CD1 PHE A 45 -0.069 1.641 -2.768 1.00 0.00 C ATOM 683 CD2 PHE A 45 -0.767 0.904 -0.562 1.00 0.00 C ATOM 684 CE1 PHE A 45 1.238 1.206 -2.489 1.00 0.00 C ATOM 685 CE2 PHE A 45 0.541 0.466 -0.287 1.00 0.00 C ATOM 686 CZ PHE A 45 1.548 0.625 -1.251 1.00 0.00 C ATOM 0 H PHE A 45 -2.941 2.970 -4.265 1.00 0.00 H new ATOM 0 HA PHE A 45 -2.707 0.306 -3.369 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -2.415 3.061 -2.354 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -3.040 1.974 -1.129 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -0.301 2.078 -3.728 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -1.542 0.777 0.179 1.00 0.00 H new ATOM 0 HE1 PHE A 45 2.011 1.320 -3.235 1.00 0.00 H new ATOM 0 HE2 PHE A 45 0.770 0.008 0.664 1.00 0.00 H new ATOM 0 HZ PHE A 45 2.557 0.302 -1.041 1.00 0.00 H new ATOM 696 N PRO A 46 -5.618 1.693 -2.425 1.00 0.00 N ATOM 697 CA PRO A 46 -6.931 1.336 -1.874 1.00 0.00 C ATOM 698 C PRO A 46 -7.844 0.677 -2.927 1.00 0.00 C ATOM 699 O PRO A 46 -8.751 1.308 -3.480 1.00 0.00 O ATOM 700 CB PRO A 46 -7.495 2.646 -1.300 1.00 0.00 C ATOM 701 CG PRO A 46 -6.892 3.715 -2.209 1.00 0.00 C ATOM 702 CD PRO A 46 -5.515 3.147 -2.549 1.00 0.00 C ATOM 0 HA PRO A 46 -6.857 0.577 -1.095 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -8.585 2.662 -1.328 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -7.201 2.789 -0.260 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -7.496 3.870 -3.103 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -6.817 4.678 -1.704 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -5.219 3.429 -3.559 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -4.756 3.540 -1.873 1.00 0.00 H new ATOM 710 N ILE A 47 -7.615 -0.611 -3.203 1.00 0.00 N ATOM 711 CA ILE A 47 -8.368 -1.438 -4.165 1.00 0.00 C ATOM 712 C ILE A 47 -8.868 -2.745 -3.527 1.00 0.00 C ATOM 713 O ILE A 47 -8.319 -3.825 -3.752 1.00 0.00 O ATOM 714 CB ILE A 47 -7.574 -1.668 -5.474 1.00 0.00 C ATOM 715 CG1 ILE A 47 -6.149 -2.231 -5.247 1.00 0.00 C ATOM 716 CG2 ILE A 47 -7.510 -0.360 -6.286 1.00 0.00 C ATOM 717 CD1 ILE A 47 -5.592 -2.954 -6.480 1.00 0.00 C ATOM 0 H ILE A 47 -6.868 -1.133 -2.744 1.00 0.00 H new ATOM 0 HA ILE A 47 -9.260 -0.879 -4.448 1.00 0.00 H new ATOM 0 HB ILE A 47 -8.114 -2.431 -6.034 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -5.479 -1.414 -4.977 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -6.166 -2.921 -4.404 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -6.950 -0.530 -7.206 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -8.521 -0.034 -6.532 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -7.014 0.411 -5.696 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -4.591 -3.327 -6.262 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -6.243 -3.790 -6.737 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -5.545 -2.260 -7.319 1.00 0.00 H new ATOM 729 N ASN A 48 -9.936 -2.648 -2.730 1.00 0.00 N ATOM 730 CA ASN A 48 -10.604 -3.771 -2.053 1.00 0.00 C ATOM 731 C ASN A 48 -9.610 -4.668 -1.278 1.00 0.00 C ATOM 732 O ASN A 48 -9.430 -5.843 -1.603 1.00 0.00 O ATOM 733 CB ASN A 48 -11.464 -4.559 -3.070 1.00 0.00 C ATOM 734 CG ASN A 48 -12.455 -3.709 -3.852 1.00 0.00 C ATOM 735 OD1 ASN A 48 -12.114 -3.019 -4.805 1.00 0.00 O ATOM 736 ND2 ASN A 48 -13.721 -3.739 -3.498 1.00 0.00 N ATOM 0 H ASN A 48 -10.379 -1.751 -2.529 1.00 0.00 H new ATOM 0 HA ASN A 48 -11.272 -3.368 -1.292 1.00 0.00 H new ATOM 0 HB2 ASN A 48 -10.801 -5.062 -3.774 1.00 0.00 H new ATOM 0 HB3 ASN A 48 -12.012 -5.336 -2.538 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -14.408 -3.191 -4.015 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -14.016 -4.310 -2.706 1.00 0.00 H new ATOM 743 N ILE A 49 -8.964 -4.115 -0.241 1.00 0.00 N ATOM 744 CA ILE A 49 -7.906 -4.770 0.565 1.00 0.00 C ATOM 745 C ILE A 49 -8.338 -6.170 1.029 1.00 0.00 C ATOM 746 O ILE A 49 -7.615 -7.150 0.852 1.00 0.00 O ATOM 747 CB ILE A 49 -7.502 -3.897 1.780 1.00 0.00 C ATOM 748 CG1 ILE A 49 -7.127 -2.460 1.357 1.00 0.00 C ATOM 749 CG2 ILE A 49 -6.331 -4.543 2.547 1.00 0.00 C ATOM 750 CD1 ILE A 49 -6.908 -1.532 2.555 1.00 0.00 C ATOM 0 H ILE A 49 -9.166 -3.167 0.076 1.00 0.00 H new ATOM 0 HA ILE A 49 -7.034 -4.882 -0.079 1.00 0.00 H new ATOM 0 HB ILE A 49 -8.370 -3.836 2.436 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -6.220 -2.488 0.753 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -7.917 -2.053 0.726 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -6.062 -3.915 3.396 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -6.630 -5.528 2.904 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -5.472 -4.643 1.883 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -6.647 -0.535 2.200 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -7.822 -1.479 3.146 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -6.099 -1.921 3.173 1.00 0.00 H new ATOM 762 N VAL A 50 -9.550 -6.264 1.584 1.00 0.00 N ATOM 763 CA VAL A 50 -10.167 -7.518 2.040 1.00 0.00 C ATOM 764 C VAL A 50 -10.344 -8.551 0.920 1.00 0.00 C ATOM 765 O VAL A 50 -10.170 -9.740 1.167 1.00 0.00 O ATOM 766 CB VAL A 50 -11.478 -7.230 2.803 1.00 0.00 C ATOM 767 CG1 VAL A 50 -12.567 -6.586 1.935 1.00 0.00 C ATOM 768 CG2 VAL A 50 -12.047 -8.487 3.471 1.00 0.00 C ATOM 0 H VAL A 50 -10.146 -5.450 1.733 1.00 0.00 H new ATOM 0 HA VAL A 50 -9.472 -7.985 2.737 1.00 0.00 H new ATOM 0 HB VAL A 50 -11.193 -6.509 3.570 1.00 0.00 H new ATOM 0 HG11 VAL A 50 -13.458 -6.413 2.538 1.00 0.00 H new ATOM 0 HG12 VAL A 50 -12.205 -5.636 1.542 1.00 0.00 H new ATOM 0 HG13 VAL A 50 -12.813 -7.251 1.107 1.00 0.00 H new ATOM 0 HG21 VAL A 50 -12.969 -8.235 3.995 1.00 0.00 H new ATOM 0 HG22 VAL A 50 -12.256 -9.240 2.711 1.00 0.00 H new ATOM 0 HG23 VAL A 50 -11.321 -8.881 4.182 1.00 0.00 H new ATOM 969 N LEU A 63 1.048 -13.910 6.600 1.00 0.00 N ATOM 970 CA LEU A 63 1.399 -12.921 5.564 1.00 0.00 C ATOM 971 C LEU A 63 0.261 -11.924 5.289 1.00 0.00 C ATOM 972 O LEU A 63 0.518 -10.771 4.937 1.00 0.00 O ATOM 973 CB LEU A 63 1.791 -13.658 4.263 1.00 0.00 C ATOM 974 CG LEU A 63 3.306 -13.881 4.110 1.00 0.00 C ATOM 975 CD1 LEU A 63 3.581 -14.872 2.978 1.00 0.00 C ATOM 976 CD2 LEU A 63 4.030 -12.576 3.774 1.00 0.00 C ATOM 0 HA LEU A 63 2.243 -12.339 5.934 1.00 0.00 H new ATOM 0 HB2 LEU A 63 1.286 -14.624 4.237 1.00 0.00 H new ATOM 0 HB3 LEU A 63 1.429 -13.086 3.409 1.00 0.00 H new ATOM 0 HG LEU A 63 3.672 -14.268 5.061 1.00 0.00 H new ATOM 0 HD11 LEU A 63 4.656 -15.022 2.879 1.00 0.00 H new ATOM 0 HD12 LEU A 63 3.101 -15.824 3.203 1.00 0.00 H new ATOM 0 HD13 LEU A 63 3.182 -14.477 2.044 1.00 0.00 H new ATOM 0 HD21 LEU A 63 5.098 -12.768 3.673 1.00 0.00 H new ATOM 0 HD22 LEU A 63 3.643 -12.176 2.837 1.00 0.00 H new ATOM 0 HD23 LEU A 63 3.866 -11.853 4.573 1.00 0.00 H new ATOM 988 N VAL A 64 -0.993 -12.343 5.478 1.00 0.00 N ATOM 989 CA VAL A 64 -2.194 -11.503 5.320 1.00 0.00 C ATOM 990 C VAL A 64 -2.228 -10.324 6.311 1.00 0.00 C ATOM 991 O VAL A 64 -2.638 -9.228 5.931 1.00 0.00 O ATOM 992 CB VAL A 64 -3.458 -12.383 5.401 1.00 0.00 C ATOM 993 CG1 VAL A 64 -4.758 -11.587 5.540 1.00 0.00 C ATOM 994 CG2 VAL A 64 -3.577 -13.236 4.132 1.00 0.00 C ATOM 0 H VAL A 64 -1.212 -13.301 5.753 1.00 0.00 H new ATOM 0 HA VAL A 64 -2.161 -11.042 4.333 1.00 0.00 H new ATOM 0 HB VAL A 64 -3.336 -12.990 6.298 1.00 0.00 H new ATOM 0 HG11 VAL A 64 -5.602 -12.275 5.591 1.00 0.00 H new ATOM 0 HG12 VAL A 64 -4.722 -10.988 6.450 1.00 0.00 H new ATOM 0 HG13 VAL A 64 -4.876 -10.930 4.678 1.00 0.00 H new ATOM 0 HG21 VAL A 64 -4.471 -13.856 4.193 1.00 0.00 H new ATOM 0 HG22 VAL A 64 -3.646 -12.585 3.261 1.00 0.00 H new ATOM 0 HG23 VAL A 64 -2.698 -13.874 4.039 1.00 0.00 H new ATOM 1004 N GLU A 65 -1.756 -10.509 7.548 1.00 0.00 N ATOM 1005 CA GLU A 65 -1.606 -9.446 8.560 1.00 0.00 C ATOM 1006 C GLU A 65 -0.779 -8.236 8.063 1.00 0.00 C ATOM 1007 O GLU A 65 -1.346 -7.145 7.926 1.00 0.00 O ATOM 1008 CB GLU A 65 -1.043 -10.026 9.876 1.00 0.00 C ATOM 1009 CG GLU A 65 -2.127 -10.371 10.909 1.00 0.00 C ATOM 1010 CD GLU A 65 -2.845 -9.130 11.489 1.00 0.00 C ATOM 1011 OE1 GLU A 65 -2.228 -8.043 11.599 1.00 0.00 O ATOM 1012 OE2 GLU A 65 -4.038 -9.245 11.860 1.00 0.00 O ATOM 0 H GLU A 65 -1.459 -11.424 7.887 1.00 0.00 H new ATOM 0 HA GLU A 65 -2.604 -9.053 8.754 1.00 0.00 H new ATOM 0 HB2 GLU A 65 -0.468 -10.924 9.651 1.00 0.00 H new ATOM 0 HB3 GLU A 65 -0.351 -9.306 10.314 1.00 0.00 H new ATOM 0 HG2 GLU A 65 -2.866 -11.024 10.444 1.00 0.00 H new ATOM 0 HG3 GLU A 65 -1.674 -10.933 11.725 1.00 0.00 H new ATOM 1019 N PRO A 66 0.531 -8.379 7.759 1.00 0.00 N ATOM 1020 CA PRO A 66 1.340 -7.274 7.256 1.00 0.00 C ATOM 1021 C PRO A 66 0.890 -6.784 5.873 1.00 0.00 C ATOM 1022 O PRO A 66 0.918 -5.578 5.652 1.00 0.00 O ATOM 1023 CB PRO A 66 2.789 -7.764 7.261 1.00 0.00 C ATOM 1024 CG PRO A 66 2.653 -9.281 7.165 1.00 0.00 C ATOM 1025 CD PRO A 66 1.362 -9.560 7.925 1.00 0.00 C ATOM 0 HA PRO A 66 1.225 -6.398 7.895 1.00 0.00 H new ATOM 0 HB2 PRO A 66 3.353 -7.358 6.421 1.00 0.00 H new ATOM 0 HB3 PRO A 66 3.311 -7.465 8.170 1.00 0.00 H new ATOM 0 HG2 PRO A 66 2.592 -9.616 6.129 1.00 0.00 H new ATOM 0 HG3 PRO A 66 3.504 -9.792 7.615 1.00 0.00 H new ATOM 0 HD2 PRO A 66 0.863 -10.446 7.532 1.00 0.00 H new ATOM 0 HD3 PRO A 66 1.564 -9.749 8.979 1.00 0.00 H new ATOM 1033 N LEU A 67 0.402 -7.653 4.973 1.00 0.00 N ATOM 1034 CA LEU A 67 -0.189 -7.225 3.695 1.00 0.00 C ATOM 1035 C LEU A 67 -1.312 -6.194 3.914 1.00 0.00 C ATOM 1036 O LEU A 67 -1.272 -5.106 3.341 1.00 0.00 O ATOM 1037 CB LEU A 67 -0.667 -8.460 2.906 1.00 0.00 C ATOM 1038 CG LEU A 67 -1.377 -8.154 1.571 1.00 0.00 C ATOM 1039 CD1 LEU A 67 -0.494 -7.378 0.590 1.00 0.00 C ATOM 1040 CD2 LEU A 67 -1.790 -9.466 0.905 1.00 0.00 C ATOM 0 H LEU A 67 0.406 -8.664 5.109 1.00 0.00 H new ATOM 0 HA LEU A 67 0.572 -6.721 3.100 1.00 0.00 H new ATOM 0 HB2 LEU A 67 0.194 -9.097 2.703 1.00 0.00 H new ATOM 0 HB3 LEU A 67 -1.346 -9.033 3.537 1.00 0.00 H new ATOM 0 HG LEU A 67 -2.241 -7.534 1.809 1.00 0.00 H new ATOM 0 HD11 LEU A 67 -1.048 -7.193 -0.330 1.00 0.00 H new ATOM 0 HD12 LEU A 67 -0.203 -6.427 1.036 1.00 0.00 H new ATOM 0 HD13 LEU A 67 0.399 -7.961 0.364 1.00 0.00 H new ATOM 0 HD21 LEU A 67 -2.292 -9.253 -0.039 1.00 0.00 H new ATOM 0 HD22 LEU A 67 -0.904 -10.073 0.716 1.00 0.00 H new ATOM 0 HD23 LEU A 67 -2.469 -10.010 1.562 1.00 0.00 H new ATOM 1052 N CYS A 68 -2.280 -6.503 4.781 1.00 0.00 N ATOM 1053 CA CYS A 68 -3.353 -5.584 5.160 1.00 0.00 C ATOM 1054 C CYS A 68 -2.808 -4.274 5.771 1.00 0.00 C ATOM 1055 O CYS A 68 -3.128 -3.184 5.291 1.00 0.00 O ATOM 1056 CB CYS A 68 -4.307 -6.324 6.108 1.00 0.00 C ATOM 1057 SG CYS A 68 -5.815 -5.340 6.349 1.00 0.00 S ATOM 0 H CYS A 68 -2.340 -7.410 5.244 1.00 0.00 H new ATOM 0 HA CYS A 68 -3.902 -5.274 4.270 1.00 0.00 H new ATOM 0 HB2 CYS A 68 -4.560 -7.301 5.695 1.00 0.00 H new ATOM 0 HB3 CYS A 68 -3.819 -6.500 7.067 1.00 0.00 H new ATOM 0 HG CYS A 68 -6.621 -5.971 7.151 1.00 0.00 H new ATOM 1063 N ARG A 69 -1.956 -4.368 6.804 1.00 0.00 N ATOM 1064 CA ARG A 69 -1.373 -3.212 7.517 1.00 0.00 C ATOM 1065 C ARG A 69 -0.541 -2.283 6.626 1.00 0.00 C ATOM 1066 O ARG A 69 -0.743 -1.069 6.665 1.00 0.00 O ATOM 1067 CB ARG A 69 -0.553 -3.691 8.727 1.00 0.00 C ATOM 1068 CG ARG A 69 -1.454 -4.086 9.907 1.00 0.00 C ATOM 1069 CD ARG A 69 -0.613 -4.584 11.089 1.00 0.00 C ATOM 1070 NE ARG A 69 -1.407 -4.656 12.332 1.00 0.00 N ATOM 1071 CZ ARG A 69 -1.053 -5.221 13.472 1.00 0.00 C ATOM 1072 NH1 ARG A 69 0.081 -5.849 13.615 1.00 0.00 N ATOM 1073 NH2 ARG A 69 -1.832 -5.146 14.516 1.00 0.00 N ATOM 0 H ARG A 69 -1.645 -5.265 7.177 1.00 0.00 H new ATOM 0 HA ARG A 69 -2.215 -2.610 7.859 1.00 0.00 H new ATOM 0 HB2 ARG A 69 0.060 -4.544 8.436 1.00 0.00 H new ATOM 0 HB3 ARG A 69 0.129 -2.901 9.039 1.00 0.00 H new ATOM 0 HG2 ARG A 69 -2.053 -3.229 10.216 1.00 0.00 H new ATOM 0 HG3 ARG A 69 -2.149 -4.865 9.595 1.00 0.00 H new ATOM 0 HD2 ARG A 69 -0.208 -5.569 10.858 1.00 0.00 H new ATOM 0 HD3 ARG A 69 0.236 -3.917 11.238 1.00 0.00 H new ATOM 0 HE ARG A 69 -2.330 -4.222 12.307 1.00 0.00 H new ATOM 0 HH11 ARG A 69 0.729 -5.916 12.830 1.00 0.00 H new ATOM 0 HH12 ARG A 69 0.320 -6.273 14.511 1.00 0.00 H new ATOM 0 HH21 ARG A 69 -2.720 -4.649 14.455 1.00 0.00 H new ATOM 0 HH22 ARG A 69 -1.553 -5.585 15.393 1.00 0.00 H new ATOM 1087 N ARG A 70 0.383 -2.813 5.816 1.00 0.00 N ATOM 1088 CA ARG A 70 1.225 -2.009 4.910 1.00 0.00 C ATOM 1089 C ARG A 70 0.402 -1.298 3.830 1.00 0.00 C ATOM 1090 O ARG A 70 0.668 -0.130 3.547 1.00 0.00 O ATOM 1091 CB ARG A 70 2.346 -2.856 4.278 1.00 0.00 C ATOM 1092 CG ARG A 70 3.402 -3.446 5.237 1.00 0.00 C ATOM 1093 CD ARG A 70 3.843 -2.550 6.405 1.00 0.00 C ATOM 1094 NE ARG A 70 5.188 -2.933 6.886 1.00 0.00 N ATOM 1095 CZ ARG A 70 5.494 -3.826 7.812 1.00 0.00 C ATOM 1096 NH1 ARG A 70 4.587 -4.504 8.455 1.00 0.00 N ATOM 1097 NH2 ARG A 70 6.740 -4.056 8.109 1.00 0.00 N ATOM 0 H ARG A 70 0.572 -3.814 5.767 1.00 0.00 H new ATOM 0 HA ARG A 70 1.690 -1.237 5.523 1.00 0.00 H new ATOM 0 HB2 ARG A 70 1.883 -3.680 3.735 1.00 0.00 H new ATOM 0 HB3 ARG A 70 2.863 -2.240 3.542 1.00 0.00 H new ATOM 0 HG2 ARG A 70 3.008 -4.375 5.649 1.00 0.00 H new ATOM 0 HG3 ARG A 70 4.285 -3.706 4.654 1.00 0.00 H new ATOM 0 HD2 ARG A 70 3.850 -1.508 6.086 1.00 0.00 H new ATOM 0 HD3 ARG A 70 3.124 -2.629 7.221 1.00 0.00 H new ATOM 0 HE ARG A 70 5.974 -2.450 6.451 1.00 0.00 H new ATOM 0 HH11 ARG A 70 3.599 -4.355 8.251 1.00 0.00 H new ATOM 0 HH12 ARG A 70 4.865 -5.184 9.163 1.00 0.00 H new ATOM 0 HH21 ARG A 70 7.481 -3.547 7.627 1.00 0.00 H new ATOM 0 HH22 ARG A 70 6.975 -4.745 8.823 1.00 0.00 H new ATOM 1111 N LEU A 71 -0.632 -1.944 3.280 1.00 0.00 N ATOM 1112 CA LEU A 71 -1.602 -1.286 2.392 1.00 0.00 C ATOM 1113 C LEU A 71 -2.348 -0.146 3.114 1.00 0.00 C ATOM 1114 O LEU A 71 -2.383 0.984 2.624 1.00 0.00 O ATOM 1115 CB LEU A 71 -2.570 -2.316 1.779 1.00 0.00 C ATOM 1116 CG LEU A 71 -1.933 -3.278 0.752 1.00 0.00 C ATOM 1117 CD1 LEU A 71 -2.953 -4.337 0.331 1.00 0.00 C ATOM 1118 CD2 LEU A 71 -1.448 -2.571 -0.515 1.00 0.00 C ATOM 0 H LEU A 71 -0.821 -2.934 3.436 1.00 0.00 H new ATOM 0 HA LEU A 71 -1.051 -0.827 1.571 1.00 0.00 H new ATOM 0 HB2 LEU A 71 -3.007 -2.906 2.585 1.00 0.00 H new ATOM 0 HB3 LEU A 71 -3.388 -1.781 1.295 1.00 0.00 H new ATOM 0 HG LEU A 71 -1.070 -3.722 1.248 1.00 0.00 H new ATOM 0 HD11 LEU A 71 -2.498 -5.013 -0.393 1.00 0.00 H new ATOM 0 HD12 LEU A 71 -3.271 -4.904 1.206 1.00 0.00 H new ATOM 0 HD13 LEU A 71 -3.818 -3.850 -0.120 1.00 0.00 H new ATOM 0 HD21 LEU A 71 -1.011 -3.302 -1.195 1.00 0.00 H new ATOM 0 HD22 LEU A 71 -2.290 -2.080 -1.002 1.00 0.00 H new ATOM 0 HD23 LEU A 71 -0.697 -1.827 -0.251 1.00 0.00 H new ATOM 1130 N ASN A 72 -2.891 -0.409 4.308 1.00 0.00 N ATOM 1131 CA ASN A 72 -3.578 0.585 5.141 1.00 0.00 C ATOM 1132 C ASN A 72 -2.690 1.792 5.532 1.00 0.00 C ATOM 1133 O ASN A 72 -3.198 2.902 5.692 1.00 0.00 O ATOM 1134 CB ASN A 72 -4.147 -0.136 6.376 1.00 0.00 C ATOM 1135 CG ASN A 72 -5.056 0.756 7.204 1.00 0.00 C ATOM 1136 OD1 ASN A 72 -4.648 1.371 8.180 1.00 0.00 O ATOM 1137 ND2 ASN A 72 -6.317 0.854 6.848 1.00 0.00 N ATOM 0 H ASN A 72 -2.865 -1.337 4.731 1.00 0.00 H new ATOM 0 HA ASN A 72 -4.385 1.025 4.556 1.00 0.00 H new ATOM 0 HB2 ASN A 72 -4.703 -1.017 6.054 1.00 0.00 H new ATOM 0 HB3 ASN A 72 -3.324 -0.488 6.998 1.00 0.00 H new ATOM 0 HD21 ASN A 72 -6.954 1.442 7.385 1.00 0.00 H new ATOM 0 HD22 ASN A 72 -6.659 0.342 6.035 1.00 0.00 H new ATOM 1144 N THR A 73 -1.369 1.602 5.636 1.00 0.00 N ATOM 1145 CA THR A 73 -0.393 2.663 5.948 1.00 0.00 C ATOM 1146 C THR A 73 -0.357 3.754 4.869 1.00 0.00 C ATOM 1147 O THR A 73 -0.573 4.927 5.180 1.00 0.00 O ATOM 1148 CB THR A 73 1.012 2.078 6.189 1.00 0.00 C ATOM 1149 OG1 THR A 73 0.984 1.157 7.261 1.00 0.00 O ATOM 1150 CG2 THR A 73 2.034 3.144 6.579 1.00 0.00 C ATOM 0 H THR A 73 -0.936 0.688 5.503 1.00 0.00 H new ATOM 0 HA THR A 73 -0.726 3.136 6.872 1.00 0.00 H new ATOM 0 HB THR A 73 1.300 1.610 5.248 1.00 0.00 H new ATOM 0 HG1 THR A 73 0.377 0.419 7.042 1.00 0.00 H new ATOM 0 HG21 THR A 73 3.006 2.676 6.737 1.00 0.00 H new ATOM 0 HG22 THR A 73 2.112 3.882 5.781 1.00 0.00 H new ATOM 0 HG23 THR A 73 1.715 3.635 7.498 1.00 0.00 H new ATOM 1158 N LEU A 74 -0.120 3.401 3.597 1.00 0.00 N ATOM 1159 CA LEU A 74 -0.084 4.375 2.490 1.00 0.00 C ATOM 1160 C LEU A 74 -1.454 5.011 2.200 1.00 0.00 C ATOM 1161 O LEU A 74 -1.502 6.146 1.717 1.00 0.00 O ATOM 1162 CB LEU A 74 0.448 3.728 1.198 1.00 0.00 C ATOM 1163 CG LEU A 74 1.971 3.551 1.040 1.00 0.00 C ATOM 1164 CD1 LEU A 74 2.752 4.849 1.242 1.00 0.00 C ATOM 1165 CD2 LEU A 74 2.558 2.516 1.987 1.00 0.00 C ATOM 0 H LEU A 74 0.051 2.439 3.305 1.00 0.00 H new ATOM 0 HA LEU A 74 0.591 5.165 2.818 1.00 0.00 H new ATOM 0 HB2 LEU A 74 -0.012 2.744 1.106 1.00 0.00 H new ATOM 0 HB3 LEU A 74 0.094 4.325 0.358 1.00 0.00 H new ATOM 0 HG LEU A 74 2.080 3.210 0.010 1.00 0.00 H new ATOM 0 HD11 LEU A 74 3.817 4.656 1.117 1.00 0.00 H new ATOM 0 HD12 LEU A 74 2.429 5.586 0.507 1.00 0.00 H new ATOM 0 HD13 LEU A 74 2.568 5.232 2.246 1.00 0.00 H new ATOM 0 HD21 LEU A 74 3.633 2.441 1.823 1.00 0.00 H new ATOM 0 HD22 LEU A 74 2.368 2.816 3.017 1.00 0.00 H new ATOM 0 HD23 LEU A 74 2.094 1.547 1.800 1.00 0.00 H new ATOM 1177 N ASN A 75 -2.564 4.334 2.522 1.00 0.00 N ATOM 1178 CA ASN A 75 -3.922 4.867 2.327 1.00 0.00 C ATOM 1179 C ASN A 75 -4.161 6.206 3.038 1.00 0.00 C ATOM 1180 O ASN A 75 -4.950 7.015 2.544 1.00 0.00 O ATOM 1181 CB ASN A 75 -4.977 3.846 2.771 1.00 0.00 C ATOM 1182 CG ASN A 75 -5.100 2.644 1.860 1.00 0.00 C ATOM 1183 OD1 ASN A 75 -5.867 1.668 2.273 1.00 0.00 O flip ATOM 1184 ND2 ASN A 75 -4.558 2.568 0.770 1.00 0.00 N flip ATOM 0 H ASN A 75 -2.547 3.398 2.927 1.00 0.00 H new ATOM 0 HA ASN A 75 -4.018 5.055 1.258 1.00 0.00 H new ATOM 0 HB2 ASN A 75 -4.733 3.502 3.776 1.00 0.00 H new ATOM 0 HB3 ASN A 75 -5.945 4.343 2.830 1.00 0.00 H new ATOM 0 HD21 ASN A 75 -3.959 3.327 0.444 1.00 0.00 H new ATOM 0 HD22 ASN A 75 -4.704 1.746 0.184 1.00 0.00 H new ATOM 1191 N LYS A 76 -3.450 6.480 4.141 1.00 0.00 N ATOM 1192 CA LYS A 76 -3.463 7.769 4.850 1.00 0.00 C ATOM 1193 C LYS A 76 -3.198 8.950 3.902 1.00 0.00 C ATOM 1194 O LYS A 76 -3.871 9.978 3.990 1.00 0.00 O ATOM 1195 CB LYS A 76 -2.423 7.728 5.985 1.00 0.00 C ATOM 1196 CG LYS A 76 -2.641 8.855 7.011 1.00 0.00 C ATOM 1197 CD LYS A 76 -1.353 9.261 7.739 1.00 0.00 C ATOM 1198 CE LYS A 76 -0.432 10.067 6.808 1.00 0.00 C ATOM 1199 NZ LYS A 76 0.785 10.535 7.520 1.00 0.00 N ATOM 0 H LYS A 76 -2.834 5.794 4.577 1.00 0.00 H new ATOM 0 HA LYS A 76 -4.457 7.925 5.269 1.00 0.00 H new ATOM 0 HB2 LYS A 76 -2.476 6.763 6.490 1.00 0.00 H new ATOM 0 HB3 LYS A 76 -1.422 7.812 5.562 1.00 0.00 H new ATOM 0 HG2 LYS A 76 -3.055 9.726 6.503 1.00 0.00 H new ATOM 0 HG3 LYS A 76 -3.380 8.533 7.744 1.00 0.00 H new ATOM 0 HD2 LYS A 76 -1.599 9.856 8.619 1.00 0.00 H new ATOM 0 HD3 LYS A 76 -0.833 8.370 8.091 1.00 0.00 H new ATOM 0 HE2 LYS A 76 -0.143 9.450 5.957 1.00 0.00 H new ATOM 0 HE3 LYS A 76 -0.975 10.924 6.410 1.00 0.00 H new ATOM 0 HZ1 LYS A 76 1.385 11.075 6.864 1.00 0.00 H new ATOM 0 HZ2 LYS A 76 0.509 11.143 8.317 1.00 0.00 H new ATOM 0 HZ3 LYS A 76 1.315 9.715 7.878 1.00 0.00 H new ATOM 1213 N CYS A 77 -2.242 8.789 2.983 1.00 0.00 N ATOM 1214 CA CYS A 77 -1.926 9.762 1.937 1.00 0.00 C ATOM 1215 C CYS A 77 -2.725 9.515 0.646 1.00 0.00 C ATOM 1216 O CYS A 77 -3.271 10.461 0.080 1.00 0.00 O ATOM 1217 CB CYS A 77 -0.412 9.740 1.685 1.00 0.00 C ATOM 1218 SG CYS A 77 0.067 11.238 0.774 1.00 0.00 S ATOM 0 H CYS A 77 -1.653 7.957 2.946 1.00 0.00 H new ATOM 0 HA CYS A 77 -2.222 10.754 2.278 1.00 0.00 H new ATOM 0 HB2 CYS A 77 0.125 9.689 2.632 1.00 0.00 H new ATOM 0 HB3 CYS A 77 -0.139 8.851 1.116 1.00 0.00 H new ATOM 0 HG CYS A 77 1.349 11.224 0.560 1.00 0.00 H new ATOM 1224 N ALA A 78 -2.835 8.263 0.176 1.00 0.00 N ATOM 1225 CA ALA A 78 -3.499 7.927 -1.093 1.00 0.00 C ATOM 1226 C ALA A 78 -5.005 8.287 -1.140 1.00 0.00 C ATOM 1227 O ALA A 78 -5.559 8.486 -2.224 1.00 0.00 O ATOM 1228 CB ALA A 78 -3.265 6.444 -1.410 1.00 0.00 C ATOM 0 H ALA A 78 -2.464 7.451 0.668 1.00 0.00 H new ATOM 0 HA ALA A 78 -3.045 8.550 -1.864 1.00 0.00 H new ATOM 0 HB1 ALA A 78 -3.756 6.191 -2.350 1.00 0.00 H new ATOM 0 HB2 ALA A 78 -2.195 6.255 -1.497 1.00 0.00 H new ATOM 0 HB3 ALA A 78 -3.678 5.831 -0.609 1.00 0.00 H new