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 Single : A 22 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.027) 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=-0.000238 X(o=-0.00024,f=-0.00024) 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 K(o=0,f=-0.71) USER MOD Single : A 48 ASN : amide:sc= 0 X(o=0,f=-0.41) USER MOD Single : A 68 CYS SG : rot 180:sc= 0 USER MOD Single : A 72 ASN : amide:sc= -0.0314 X(o=-0.031,f=-0.031) USER MOD Single : A 73 THR OG1 : rot 67:sc= 0.484 USER MOD Single : A 75 ASN : amide:sc= -0.437 K(o=-0.44,f=-1.9) USER MOD Single : A 76 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0207) USER MOD Single : A 77 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 274 N ILE A 19 8.888 7.124 8.188 1.00 0.00 N ATOM 275 CA ILE A 19 9.396 5.748 8.310 1.00 0.00 C ATOM 276 C ILE A 19 8.266 4.711 8.182 1.00 0.00 C ATOM 277 O ILE A 19 8.494 3.618 7.665 1.00 0.00 O ATOM 278 CB ILE A 19 10.219 5.564 9.607 1.00 0.00 C ATOM 279 CG1 ILE A 19 11.332 6.632 9.768 1.00 0.00 C ATOM 280 CG2 ILE A 19 10.845 4.161 9.686 1.00 0.00 C ATOM 281 CD1 ILE A 19 12.346 6.715 8.617 1.00 0.00 C ATOM 0 HA ILE A 19 10.075 5.572 7.476 1.00 0.00 H new ATOM 0 HB ILE A 19 9.510 5.689 10.425 1.00 0.00 H new ATOM 0 HG12 ILE A 19 10.860 7.608 9.883 1.00 0.00 H new ATOM 0 HG13 ILE A 19 11.874 6.429 10.692 1.00 0.00 H new ATOM 0 HG21 ILE A 19 11.415 4.069 10.610 1.00 0.00 H new ATOM 0 HG22 ILE A 19 10.056 3.409 9.670 1.00 0.00 H new ATOM 0 HG23 ILE A 19 11.508 4.010 8.834 1.00 0.00 H new ATOM 0 HD11 ILE A 19 13.078 7.493 8.833 1.00 0.00 H new ATOM 0 HD12 ILE A 19 12.855 5.757 8.511 1.00 0.00 H new ATOM 0 HD13 ILE A 19 11.825 6.954 7.690 1.00 0.00 H new ATOM 293 N GLU A 20 7.027 5.079 8.528 1.00 0.00 N ATOM 294 CA GLU A 20 5.820 4.302 8.206 1.00 0.00 C ATOM 295 C GLU A 20 5.745 3.970 6.704 1.00 0.00 C ATOM 296 O GLU A 20 5.550 2.812 6.327 1.00 0.00 O ATOM 297 CB GLU A 20 4.554 5.071 8.638 1.00 0.00 C ATOM 298 CG GLU A 20 4.075 4.762 10.063 1.00 0.00 C ATOM 299 CD GLU A 20 5.001 5.324 11.158 1.00 0.00 C ATOM 300 OE1 GLU A 20 4.846 6.511 11.535 1.00 0.00 O ATOM 301 OE2 GLU A 20 5.854 4.566 11.682 1.00 0.00 O ATOM 0 H GLU A 20 6.830 5.935 9.046 1.00 0.00 H new ATOM 0 HA GLU A 20 5.876 3.363 8.757 1.00 0.00 H new ATOM 0 HB2 GLU A 20 4.749 6.140 8.558 1.00 0.00 H new ATOM 0 HB3 GLU A 20 3.749 4.841 7.940 1.00 0.00 H new ATOM 0 HG2 GLU A 20 3.074 5.173 10.198 1.00 0.00 H new ATOM 0 HG3 GLU A 20 3.995 3.682 10.185 1.00 0.00 H new ATOM 308 N ALA A 21 5.928 4.977 5.841 1.00 0.00 N ATOM 309 CA ALA A 21 5.904 4.811 4.389 1.00 0.00 C ATOM 310 C ALA A 21 7.156 4.104 3.834 1.00 0.00 C ATOM 311 O ALA A 21 7.033 3.269 2.932 1.00 0.00 O ATOM 312 CB ALA A 21 5.685 6.180 3.733 1.00 0.00 C ATOM 0 H ALA A 21 6.098 5.938 6.138 1.00 0.00 H new ATOM 0 HA ALA A 21 5.074 4.149 4.140 1.00 0.00 H new ATOM 0 HB1 ALA A 21 5.666 6.065 2.649 1.00 0.00 H new ATOM 0 HB2 ALA A 21 4.736 6.598 4.071 1.00 0.00 H new ATOM 0 HB3 ALA A 21 6.497 6.851 4.012 1.00 0.00 H new ATOM 318 N LYS A 22 8.346 4.376 4.397 1.00 0.00 N ATOM 319 CA LYS A 22 9.593 3.645 4.083 1.00 0.00 C ATOM 320 C LYS A 22 9.416 2.140 4.280 1.00 0.00 C ATOM 321 O LYS A 22 9.623 1.368 3.343 1.00 0.00 O ATOM 322 CB LYS A 22 10.772 4.142 4.937 1.00 0.00 C ATOM 323 CG LYS A 22 11.288 5.551 4.606 1.00 0.00 C ATOM 324 CD LYS A 22 11.997 5.603 3.241 1.00 0.00 C ATOM 325 CE LYS A 22 12.761 6.916 3.022 1.00 0.00 C ATOM 326 NZ LYS A 22 13.977 7.014 3.874 1.00 0.00 N ATOM 0 H LYS A 22 8.474 5.115 5.089 1.00 0.00 H new ATOM 0 HA LYS A 22 9.818 3.841 3.035 1.00 0.00 H new ATOM 0 HB2 LYS A 22 10.472 4.122 5.985 1.00 0.00 H new ATOM 0 HB3 LYS A 22 11.597 3.438 4.829 1.00 0.00 H new ATOM 0 HG2 LYS A 22 10.453 6.252 4.607 1.00 0.00 H new ATOM 0 HG3 LYS A 22 11.978 5.876 5.385 1.00 0.00 H new ATOM 0 HD2 LYS A 22 12.691 4.766 3.164 1.00 0.00 H new ATOM 0 HD3 LYS A 22 11.260 5.479 2.448 1.00 0.00 H new ATOM 0 HE2 LYS A 22 13.048 6.996 1.973 1.00 0.00 H new ATOM 0 HE3 LYS A 22 12.102 7.757 3.237 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 14.530 7.850 3.595 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 13.696 7.102 4.871 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 14.556 6.159 3.752 1.00 0.00 H new ATOM 340 N GLU A 23 9.025 1.725 5.486 1.00 0.00 N ATOM 341 CA GLU A 23 8.830 0.310 5.820 1.00 0.00 C ATOM 342 C GLU A 23 7.723 -0.343 4.986 1.00 0.00 C ATOM 343 O GLU A 23 7.899 -1.482 4.568 1.00 0.00 O ATOM 344 CB GLU A 23 8.555 0.114 7.320 1.00 0.00 C ATOM 345 CG GLU A 23 9.803 0.370 8.174 1.00 0.00 C ATOM 346 CD GLU A 23 9.611 -0.164 9.607 1.00 0.00 C ATOM 347 OE1 GLU A 23 8.858 0.449 10.401 1.00 0.00 O ATOM 348 OE2 GLU A 23 10.215 -1.210 9.953 1.00 0.00 O ATOM 0 H GLU A 23 8.834 2.360 6.261 1.00 0.00 H new ATOM 0 HA GLU A 23 9.766 -0.191 5.572 1.00 0.00 H new ATOM 0 HB2 GLU A 23 7.758 0.788 7.633 1.00 0.00 H new ATOM 0 HB3 GLU A 23 8.200 -0.902 7.493 1.00 0.00 H new ATOM 0 HG2 GLU A 23 10.667 -0.111 7.715 1.00 0.00 H new ATOM 0 HG3 GLU A 23 10.013 1.439 8.206 1.00 0.00 H new ATOM 355 N ALA A 24 6.618 0.352 4.687 1.00 0.00 N ATOM 356 CA ALA A 24 5.568 -0.163 3.805 1.00 0.00 C ATOM 357 C ALA A 24 6.101 -0.556 2.415 1.00 0.00 C ATOM 358 O ALA A 24 5.973 -1.715 2.014 1.00 0.00 O ATOM 359 CB ALA A 24 4.427 0.856 3.724 1.00 0.00 C ATOM 0 H ALA A 24 6.429 1.286 5.050 1.00 0.00 H new ATOM 0 HA ALA A 24 5.182 -1.087 4.234 1.00 0.00 H new ATOM 0 HB1 ALA A 24 3.644 0.475 3.068 1.00 0.00 H new ATOM 0 HB2 ALA A 24 4.016 1.022 4.720 1.00 0.00 H new ATOM 0 HB3 ALA A 24 4.807 1.797 3.326 1.00 0.00 H new ATOM 365 N CYS A 25 6.720 0.382 1.691 1.00 0.00 N ATOM 366 CA CYS A 25 7.304 0.109 0.375 1.00 0.00 C ATOM 367 C CYS A 25 8.397 -0.973 0.431 1.00 0.00 C ATOM 368 O CYS A 25 8.345 -1.927 -0.343 1.00 0.00 O ATOM 369 CB CYS A 25 7.835 1.412 -0.237 1.00 0.00 C ATOM 370 SG CYS A 25 6.438 2.452 -0.753 1.00 0.00 S ATOM 0 H CYS A 25 6.830 1.348 2.000 1.00 0.00 H new ATOM 0 HA CYS A 25 6.517 -0.289 -0.266 1.00 0.00 H new ATOM 0 HB2 CYS A 25 8.449 1.944 0.490 1.00 0.00 H new ATOM 0 HB3 CYS A 25 8.473 1.191 -1.093 1.00 0.00 H new ATOM 0 HG CYS A 25 6.887 3.557 -1.270 1.00 0.00 H new ATOM 376 N ASP A 26 9.368 -0.851 1.344 1.00 0.00 N ATOM 377 CA ASP A 26 10.478 -1.801 1.504 1.00 0.00 C ATOM 378 C ASP A 26 10.003 -3.234 1.818 1.00 0.00 C ATOM 379 O ASP A 26 10.435 -4.193 1.173 1.00 0.00 O ATOM 380 CB ASP A 26 11.423 -1.285 2.600 1.00 0.00 C ATOM 381 CG ASP A 26 12.656 -2.189 2.767 1.00 0.00 C ATOM 382 OD1 ASP A 26 13.561 -2.143 1.899 1.00 0.00 O ATOM 383 OD2 ASP A 26 12.731 -2.934 3.773 1.00 0.00 O ATOM 0 H ASP A 26 9.406 -0.075 2.005 1.00 0.00 H new ATOM 0 HA ASP A 26 11.006 -1.863 0.552 1.00 0.00 H new ATOM 0 HB2 ASP A 26 11.745 -0.273 2.354 1.00 0.00 H new ATOM 0 HB3 ASP A 26 10.884 -1.227 3.546 1.00 0.00 H new ATOM 388 N TRP A 27 9.084 -3.383 2.779 1.00 0.00 N ATOM 389 CA TRP A 27 8.519 -4.673 3.177 1.00 0.00 C ATOM 390 C TRP A 27 7.752 -5.358 2.040 1.00 0.00 C ATOM 391 O TRP A 27 7.903 -6.563 1.849 1.00 0.00 O ATOM 392 CB TRP A 27 7.621 -4.502 4.408 1.00 0.00 C ATOM 393 CG TRP A 27 7.070 -5.791 4.923 1.00 0.00 C ATOM 394 CD1 TRP A 27 7.681 -6.595 5.822 1.00 0.00 C ATOM 395 CD2 TRP A 27 5.858 -6.487 4.505 1.00 0.00 C ATOM 396 NE1 TRP A 27 6.945 -7.754 5.972 1.00 0.00 N ATOM 397 CE2 TRP A 27 5.840 -7.758 5.148 1.00 0.00 C ATOM 398 CE3 TRP A 27 4.792 -6.196 3.621 1.00 0.00 C ATOM 399 CZ2 TRP A 27 4.845 -8.708 4.894 1.00 0.00 C ATOM 400 CZ3 TRP A 27 3.773 -7.138 3.378 1.00 0.00 C ATOM 401 CH2 TRP A 27 3.804 -8.398 4.001 1.00 0.00 C ATOM 0 H TRP A 27 8.708 -2.597 3.309 1.00 0.00 H new ATOM 0 HA TRP A 27 9.355 -5.325 3.429 1.00 0.00 H new ATOM 0 HB2 TRP A 27 8.191 -4.017 5.200 1.00 0.00 H new ATOM 0 HB3 TRP A 27 6.795 -3.837 4.157 1.00 0.00 H new ATOM 0 HD1 TRP A 27 8.600 -6.367 6.341 1.00 0.00 H new ATOM 0 HE1 TRP A 27 7.188 -8.511 6.611 1.00 0.00 H new ATOM 0 HE3 TRP A 27 4.759 -5.237 3.125 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 4.876 -9.672 5.380 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 2.962 -6.891 2.709 1.00 0.00 H new ATOM 0 HH2 TRP A 27 3.032 -9.124 3.795 1.00 0.00 H new ATOM 412 N LEU A 28 6.967 -4.615 1.249 1.00 0.00 N ATOM 413 CA LEU A 28 6.219 -5.169 0.111 1.00 0.00 C ATOM 414 C LEU A 28 7.130 -5.836 -0.936 1.00 0.00 C ATOM 415 O LEU A 28 6.757 -6.874 -1.492 1.00 0.00 O ATOM 416 CB LEU A 28 5.344 -4.068 -0.516 1.00 0.00 C ATOM 417 CG LEU A 28 4.063 -3.752 0.285 1.00 0.00 C ATOM 418 CD1 LEU A 28 3.430 -2.455 -0.223 1.00 0.00 C ATOM 419 CD2 LEU A 28 3.025 -4.872 0.161 1.00 0.00 C ATOM 0 H LEU A 28 6.832 -3.612 1.379 1.00 0.00 H new ATOM 0 HA LEU A 28 5.577 -5.964 0.489 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.936 -3.157 -0.610 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.064 -4.371 -1.525 1.00 0.00 H new ATOM 0 HG LEU A 28 4.356 -3.653 1.330 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.527 -2.242 0.349 1.00 0.00 H new ATOM 0 HD12 LEU A 28 4.137 -1.634 -0.104 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.174 -2.563 -1.277 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.138 -4.612 0.739 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.751 -5.000 -0.886 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.446 -5.802 0.542 1.00 0.00 H new ATOM 431 N ARG A 29 8.344 -5.311 -1.168 1.00 0.00 N ATOM 432 CA ARG A 29 9.355 -5.972 -2.022 1.00 0.00 C ATOM 433 C ARG A 29 9.851 -7.278 -1.394 1.00 0.00 C ATOM 434 O ARG A 29 9.845 -8.316 -2.054 1.00 0.00 O ATOM 435 CB ARG A 29 10.548 -5.053 -2.359 1.00 0.00 C ATOM 436 CG ARG A 29 10.162 -3.602 -2.673 1.00 0.00 C ATOM 437 CD ARG A 29 11.269 -2.861 -3.438 1.00 0.00 C ATOM 438 NE ARG A 29 11.196 -1.396 -3.248 1.00 0.00 N ATOM 439 CZ ARG A 29 10.278 -0.547 -3.675 1.00 0.00 C ATOM 440 NH1 ARG A 29 9.257 -0.919 -4.393 1.00 0.00 N ATOM 441 NH2 ARG A 29 10.375 0.719 -3.382 1.00 0.00 N ATOM 0 H ARG A 29 8.655 -4.423 -0.774 1.00 0.00 H new ATOM 0 HA ARG A 29 8.851 -6.203 -2.960 1.00 0.00 H new ATOM 0 HB2 ARG A 29 11.243 -5.058 -1.519 1.00 0.00 H new ATOM 0 HB3 ARG A 29 11.080 -5.468 -3.215 1.00 0.00 H new ATOM 0 HG2 ARG A 29 9.245 -3.591 -3.262 1.00 0.00 H new ATOM 0 HG3 ARG A 29 9.950 -3.075 -1.743 1.00 0.00 H new ATOM 0 HD2 ARG A 29 12.242 -3.221 -3.104 1.00 0.00 H new ATOM 0 HD3 ARG A 29 11.191 -3.092 -4.500 1.00 0.00 H new ATOM 0 HE ARG A 29 11.960 -0.984 -2.713 1.00 0.00 H new ATOM 0 HH11 ARG A 29 9.143 -1.900 -4.647 1.00 0.00 H new ATOM 0 HH12 ARG A 29 8.572 -0.229 -4.701 1.00 0.00 H new ATOM 0 HH21 ARG A 29 11.160 1.054 -2.823 1.00 0.00 H new ATOM 0 HH22 ARG A 29 9.666 1.374 -3.712 1.00 0.00 H new ATOM 455 N ALA A 30 10.235 -7.243 -0.115 1.00 0.00 N ATOM 456 CA ALA A 30 10.709 -8.404 0.649 1.00 0.00 C ATOM 457 C ALA A 30 9.658 -9.532 0.775 1.00 0.00 C ATOM 458 O ALA A 30 10.007 -10.714 0.743 1.00 0.00 O ATOM 459 CB ALA A 30 11.177 -7.919 2.028 1.00 0.00 C ATOM 0 H ALA A 30 10.225 -6.383 0.434 1.00 0.00 H new ATOM 0 HA ALA A 30 11.538 -8.853 0.102 1.00 0.00 H new ATOM 0 HB1 ALA A 30 11.533 -8.768 2.611 1.00 0.00 H new ATOM 0 HB2 ALA A 30 11.986 -7.199 1.905 1.00 0.00 H new ATOM 0 HB3 ALA A 30 10.345 -7.445 2.549 1.00 0.00 H new ATOM 465 N ALA A 31 8.371 -9.179 0.858 1.00 0.00 N ATOM 466 CA ALA A 31 7.224 -10.091 0.826 1.00 0.00 C ATOM 467 C ALA A 31 6.998 -10.774 -0.544 1.00 0.00 C ATOM 468 O ALA A 31 6.182 -11.693 -0.648 1.00 0.00 O ATOM 469 CB ALA A 31 5.982 -9.292 1.243 1.00 0.00 C ATOM 0 H ALA A 31 8.088 -8.204 0.954 1.00 0.00 H new ATOM 0 HA ALA A 31 7.426 -10.910 1.517 1.00 0.00 H new ATOM 0 HB1 ALA A 31 5.109 -9.944 1.229 1.00 0.00 H new ATOM 0 HB2 ALA A 31 6.124 -8.897 2.249 1.00 0.00 H new ATOM 0 HB3 ALA A 31 5.830 -8.467 0.547 1.00 0.00 H new ATOM 475 N GLY A 32 7.707 -10.342 -1.596 1.00 0.00 N ATOM 476 CA GLY A 32 7.590 -10.860 -2.963 1.00 0.00 C ATOM 477 C GLY A 32 6.510 -10.176 -3.811 1.00 0.00 C ATOM 478 O GLY A 32 6.183 -10.683 -4.887 1.00 0.00 O ATOM 0 H GLY A 32 8.400 -9.598 -1.514 1.00 0.00 H new ATOM 0 HA2 GLY A 32 8.552 -10.749 -3.464 1.00 0.00 H new ATOM 0 HA3 GLY A 32 7.376 -11.928 -2.917 1.00 0.00 H new ATOM 482 N PHE A 33 5.956 -9.043 -3.357 1.00 0.00 N ATOM 483 CA PHE A 33 4.862 -8.312 -4.013 1.00 0.00 C ATOM 484 C PHE A 33 5.204 -6.822 -4.277 1.00 0.00 C ATOM 485 O PHE A 33 4.465 -5.929 -3.841 1.00 0.00 O ATOM 486 CB PHE A 33 3.570 -8.467 -3.185 1.00 0.00 C ATOM 487 CG PHE A 33 3.182 -9.868 -2.740 1.00 0.00 C ATOM 488 CD1 PHE A 33 3.132 -10.935 -3.659 1.00 0.00 C ATOM 489 CD2 PHE A 33 2.822 -10.094 -1.396 1.00 0.00 C ATOM 490 CE1 PHE A 33 2.750 -12.220 -3.232 1.00 0.00 C ATOM 491 CE2 PHE A 33 2.421 -11.373 -0.973 1.00 0.00 C ATOM 492 CZ PHE A 33 2.395 -12.441 -1.889 1.00 0.00 C ATOM 0 H PHE A 33 6.267 -8.595 -2.495 1.00 0.00 H new ATOM 0 HA PHE A 33 4.708 -8.752 -4.998 1.00 0.00 H new ATOM 0 HB2 PHE A 33 3.666 -7.846 -2.294 1.00 0.00 H new ATOM 0 HB3 PHE A 33 2.745 -8.060 -3.770 1.00 0.00 H new ATOM 0 HD1 PHE A 33 3.388 -10.766 -4.695 1.00 0.00 H new ATOM 0 HD2 PHE A 33 2.854 -9.280 -0.687 1.00 0.00 H new ATOM 0 HE1 PHE A 33 2.729 -13.038 -3.937 1.00 0.00 H new ATOM 0 HE2 PHE A 33 2.133 -11.536 0.055 1.00 0.00 H new ATOM 0 HZ PHE A 33 2.103 -13.428 -1.562 1.00 0.00 H new ATOM 502 N PRO A 34 6.283 -6.507 -5.027 1.00 0.00 N ATOM 503 CA PRO A 34 6.672 -5.121 -5.321 1.00 0.00 C ATOM 504 C PRO A 34 5.641 -4.372 -6.183 1.00 0.00 C ATOM 505 O PRO A 34 5.611 -3.141 -6.167 1.00 0.00 O ATOM 506 CB PRO A 34 8.032 -5.221 -6.020 1.00 0.00 C ATOM 507 CG PRO A 34 7.987 -6.591 -6.692 1.00 0.00 C ATOM 508 CD PRO A 34 7.189 -7.432 -5.697 1.00 0.00 C ATOM 0 HA PRO A 34 6.725 -4.535 -4.404 1.00 0.00 H new ATOM 0 HB2 PRO A 34 8.169 -4.421 -6.748 1.00 0.00 H new ATOM 0 HB3 PRO A 34 8.855 -5.149 -5.309 1.00 0.00 H new ATOM 0 HG2 PRO A 34 7.500 -6.547 -7.666 1.00 0.00 H new ATOM 0 HG3 PRO A 34 8.986 -6.995 -6.853 1.00 0.00 H new ATOM 0 HD2 PRO A 34 6.635 -8.220 -6.208 1.00 0.00 H new ATOM 0 HD3 PRO A 34 7.849 -7.920 -4.980 1.00 0.00 H new ATOM 516 N GLN A 35 4.758 -5.094 -6.888 1.00 0.00 N ATOM 517 CA GLN A 35 3.647 -4.538 -7.670 1.00 0.00 C ATOM 518 C GLN A 35 2.730 -3.609 -6.856 1.00 0.00 C ATOM 519 O GLN A 35 2.299 -2.580 -7.376 1.00 0.00 O ATOM 520 CB GLN A 35 2.852 -5.665 -8.356 1.00 0.00 C ATOM 521 CG GLN A 35 2.191 -6.681 -7.405 1.00 0.00 C ATOM 522 CD GLN A 35 1.336 -7.695 -8.166 1.00 0.00 C ATOM 523 OE1 GLN A 35 1.832 -8.570 -8.867 1.00 0.00 O ATOM 524 NE2 GLN A 35 0.025 -7.620 -8.070 1.00 0.00 N ATOM 0 H GLN A 35 4.800 -6.112 -6.930 1.00 0.00 H new ATOM 0 HA GLN A 35 4.090 -3.906 -8.439 1.00 0.00 H new ATOM 0 HB2 GLN A 35 2.076 -5.214 -8.975 1.00 0.00 H new ATOM 0 HB3 GLN A 35 3.522 -6.203 -9.026 1.00 0.00 H new ATOM 0 HG2 GLN A 35 2.962 -7.206 -6.841 1.00 0.00 H new ATOM 0 HG3 GLN A 35 1.571 -6.152 -6.682 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -0.403 -6.898 -7.491 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -0.562 -8.284 -8.575 1.00 0.00 H new ATOM 533 N TYR A 36 2.470 -3.917 -5.577 1.00 0.00 N ATOM 534 CA TYR A 36 1.705 -3.039 -4.687 1.00 0.00 C ATOM 535 C TYR A 36 2.439 -1.710 -4.473 1.00 0.00 C ATOM 536 O TYR A 36 1.891 -0.657 -4.781 1.00 0.00 O ATOM 537 CB TYR A 36 1.419 -3.724 -3.343 1.00 0.00 C ATOM 538 CG TYR A 36 0.378 -4.829 -3.376 1.00 0.00 C ATOM 539 CD1 TYR A 36 -0.953 -4.542 -3.739 1.00 0.00 C ATOM 540 CD2 TYR A 36 0.726 -6.136 -2.984 1.00 0.00 C ATOM 541 CE1 TYR A 36 -1.925 -5.561 -3.728 1.00 0.00 C ATOM 542 CE2 TYR A 36 -0.241 -7.161 -2.976 1.00 0.00 C ATOM 543 CZ TYR A 36 -1.574 -6.873 -3.347 1.00 0.00 C ATOM 544 OH TYR A 36 -2.520 -7.853 -3.335 1.00 0.00 O ATOM 0 H TYR A 36 2.784 -4.780 -5.134 1.00 0.00 H new ATOM 0 HA TYR A 36 0.748 -2.829 -5.166 1.00 0.00 H new ATOM 0 HB2 TYR A 36 2.352 -4.140 -2.962 1.00 0.00 H new ATOM 0 HB3 TYR A 36 1.094 -2.965 -2.631 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -1.228 -3.538 -4.026 1.00 0.00 H new ATOM 0 HD2 TYR A 36 1.741 -6.354 -2.687 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -2.943 -5.337 -4.012 1.00 0.00 H new ATOM 0 HE2 TYR A 36 0.036 -8.164 -2.687 1.00 0.00 H new ATOM 0 HH TYR A 36 -2.113 -8.697 -3.050 1.00 0.00 H new ATOM 554 N ALA A 37 3.691 -1.743 -4.008 1.00 0.00 N ATOM 555 CA ALA A 37 4.502 -0.546 -3.765 1.00 0.00 C ATOM 556 C ALA A 37 4.675 0.334 -5.022 1.00 0.00 C ATOM 557 O ALA A 37 4.588 1.560 -4.938 1.00 0.00 O ATOM 558 CB ALA A 37 5.851 -0.985 -3.180 1.00 0.00 C ATOM 0 H ALA A 37 4.176 -2.613 -3.787 1.00 0.00 H new ATOM 0 HA ALA A 37 3.979 0.090 -3.050 1.00 0.00 H new ATOM 0 HB1 ALA A 37 6.469 -0.107 -2.992 1.00 0.00 H new ATOM 0 HB2 ALA A 37 5.685 -1.519 -2.244 1.00 0.00 H new ATOM 0 HB3 ALA A 37 6.358 -1.641 -3.887 1.00 0.00 H new ATOM 564 N GLN A 38 4.869 -0.275 -6.200 1.00 0.00 N ATOM 565 CA GLN A 38 4.942 0.427 -7.490 1.00 0.00 C ATOM 566 C GLN A 38 3.655 1.202 -7.848 1.00 0.00 C ATOM 567 O GLN A 38 3.733 2.241 -8.505 1.00 0.00 O ATOM 568 CB GLN A 38 5.287 -0.585 -8.598 1.00 0.00 C ATOM 569 CG GLN A 38 6.762 -1.024 -8.577 1.00 0.00 C ATOM 570 CD GLN A 38 7.694 0.046 -9.147 1.00 0.00 C ATOM 571 OE1 GLN A 38 7.826 0.217 -10.353 1.00 0.00 O ATOM 572 NE2 GLN A 38 8.376 0.814 -8.322 1.00 0.00 N ATOM 0 H GLN A 38 4.981 -1.285 -6.285 1.00 0.00 H new ATOM 0 HA GLN A 38 5.726 1.180 -7.402 1.00 0.00 H new ATOM 0 HB2 GLN A 38 4.651 -1.464 -8.490 1.00 0.00 H new ATOM 0 HB3 GLN A 38 5.059 -0.144 -9.568 1.00 0.00 H new ATOM 0 HG2 GLN A 38 7.057 -1.251 -7.552 1.00 0.00 H new ATOM 0 HG3 GLN A 38 6.873 -1.943 -9.152 1.00 0.00 H new ATOM 0 HE21 GLN A 38 8.282 0.690 -7.314 1.00 0.00 H new ATOM 0 HE22 GLN A 38 8.998 1.533 -8.691 1.00 0.00 H new ATOM 581 N LEU A 39 2.483 0.745 -7.389 1.00 0.00 N ATOM 582 CA LEU A 39 1.172 1.381 -7.597 1.00 0.00 C ATOM 583 C LEU A 39 0.880 2.570 -6.648 1.00 0.00 C ATOM 584 O LEU A 39 -0.201 3.161 -6.729 1.00 0.00 O ATOM 585 CB LEU A 39 0.087 0.283 -7.515 1.00 0.00 C ATOM 586 CG LEU A 39 0.003 -0.622 -8.762 1.00 0.00 C ATOM 587 CD1 LEU A 39 -0.884 -1.832 -8.468 1.00 0.00 C ATOM 588 CD2 LEU A 39 -0.592 0.096 -9.978 1.00 0.00 C ATOM 0 H LEU A 39 2.418 -0.112 -6.840 1.00 0.00 H new ATOM 0 HA LEU A 39 1.172 1.840 -8.586 1.00 0.00 H new ATOM 0 HB2 LEU A 39 0.282 -0.339 -6.642 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -0.882 0.757 -7.359 1.00 0.00 H new ATOM 0 HG LEU A 39 1.026 -0.917 -8.994 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -0.939 -2.466 -9.353 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -0.461 -2.400 -7.639 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -1.885 -1.493 -8.202 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -0.626 -0.590 -10.825 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -1.602 0.433 -9.743 1.00 0.00 H new ATOM 0 HD23 LEU A 39 0.028 0.956 -10.232 1.00 0.00 H new ATOM 600 N TYR A 40 1.819 2.952 -5.770 1.00 0.00 N ATOM 601 CA TYR A 40 1.687 4.096 -4.853 1.00 0.00 C ATOM 602 C TYR A 40 1.474 5.429 -5.589 1.00 0.00 C ATOM 603 O TYR A 40 0.469 6.105 -5.370 1.00 0.00 O ATOM 604 CB TYR A 40 2.907 4.165 -3.918 1.00 0.00 C ATOM 605 CG TYR A 40 2.902 5.306 -2.909 1.00 0.00 C ATOM 606 CD1 TYR A 40 1.736 5.627 -2.181 1.00 0.00 C ATOM 607 CD2 TYR A 40 4.088 6.033 -2.677 1.00 0.00 C ATOM 608 CE1 TYR A 40 1.748 6.679 -1.243 1.00 0.00 C ATOM 609 CE2 TYR A 40 4.109 7.075 -1.731 1.00 0.00 C ATOM 610 CZ TYR A 40 2.940 7.403 -1.011 1.00 0.00 C ATOM 611 OH TYR A 40 2.973 8.411 -0.097 1.00 0.00 O ATOM 0 H TYR A 40 2.710 2.465 -5.675 1.00 0.00 H new ATOM 0 HA TYR A 40 0.789 3.933 -4.257 1.00 0.00 H new ATOM 0 HB2 TYR A 40 2.978 3.223 -3.374 1.00 0.00 H new ATOM 0 HB3 TYR A 40 3.806 4.249 -4.529 1.00 0.00 H new ATOM 0 HD1 TYR A 40 0.829 5.063 -2.344 1.00 0.00 H new ATOM 0 HD2 TYR A 40 4.984 5.789 -3.228 1.00 0.00 H new ATOM 0 HE1 TYR A 40 0.848 6.932 -0.702 1.00 0.00 H new ATOM 0 HE2 TYR A 40 5.022 7.625 -1.556 1.00 0.00 H new ATOM 0 HH TYR A 40 3.873 8.797 -0.068 1.00 0.00 H new ATOM 621 N GLU A 41 2.393 5.806 -6.483 1.00 0.00 N ATOM 622 CA GLU A 41 2.319 7.069 -7.240 1.00 0.00 C ATOM 623 C GLU A 41 1.177 7.096 -8.277 1.00 0.00 C ATOM 624 O GLU A 41 0.709 8.168 -8.661 1.00 0.00 O ATOM 625 CB GLU A 41 3.664 7.360 -7.929 1.00 0.00 C ATOM 626 CG GLU A 41 4.808 7.563 -6.920 1.00 0.00 C ATOM 627 CD GLU A 41 6.124 8.047 -7.572 1.00 0.00 C ATOM 628 OE1 GLU A 41 6.352 7.820 -8.787 1.00 0.00 O ATOM 629 OE2 GLU A 41 6.962 8.652 -6.859 1.00 0.00 O ATOM 0 H GLU A 41 3.215 5.244 -6.706 1.00 0.00 H new ATOM 0 HA GLU A 41 2.098 7.850 -6.512 1.00 0.00 H new ATOM 0 HB2 GLU A 41 3.914 6.535 -8.596 1.00 0.00 H new ATOM 0 HB3 GLU A 41 3.567 8.252 -8.548 1.00 0.00 H new ATOM 0 HG2 GLU A 41 4.495 8.288 -6.169 1.00 0.00 H new ATOM 0 HG3 GLU A 41 4.994 6.624 -6.399 1.00 0.00 H new ATOM 636 N ASP A 42 0.674 5.927 -8.693 1.00 0.00 N ATOM 637 CA ASP A 42 -0.550 5.776 -9.497 1.00 0.00 C ATOM 638 C ASP A 42 -1.846 5.990 -8.682 1.00 0.00 C ATOM 639 O ASP A 42 -2.936 6.030 -9.258 1.00 0.00 O ATOM 640 CB ASP A 42 -0.559 4.392 -10.167 1.00 0.00 C ATOM 641 CG ASP A 42 0.476 4.301 -11.300 1.00 0.00 C ATOM 642 OD1 ASP A 42 0.252 4.913 -12.373 1.00 0.00 O ATOM 643 OD2 ASP A 42 1.504 3.604 -11.134 1.00 0.00 O ATOM 0 H ASP A 42 1.118 5.035 -8.475 1.00 0.00 H new ATOM 0 HA ASP A 42 -0.535 6.559 -10.255 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -0.350 3.625 -9.421 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -1.553 4.187 -10.565 1.00 0.00 H new ATOM 648 N SER A 43 -1.751 6.145 -7.354 1.00 0.00 N ATOM 649 CA SER A 43 -2.868 6.262 -6.396 1.00 0.00 C ATOM 650 C SER A 43 -3.806 5.038 -6.373 1.00 0.00 C ATOM 651 O SER A 43 -4.976 5.146 -6.002 1.00 0.00 O ATOM 652 CB SER A 43 -3.641 7.580 -6.594 1.00 0.00 C ATOM 653 OG SER A 43 -2.768 8.701 -6.567 1.00 0.00 O ATOM 0 H SER A 43 -0.844 6.195 -6.890 1.00 0.00 H new ATOM 0 HA SER A 43 -2.410 6.285 -5.407 1.00 0.00 H new ATOM 0 HB2 SER A 43 -4.172 7.553 -7.546 1.00 0.00 H new ATOM 0 HB3 SER A 43 -4.393 7.684 -5.812 1.00 0.00 H new ATOM 0 HG SER A 43 -3.286 9.522 -6.697 1.00 0.00 H new ATOM 659 N GLN A 44 -3.302 3.862 -6.767 1.00 0.00 N ATOM 660 CA GLN A 44 -4.058 2.606 -6.910 1.00 0.00 C ATOM 661 C GLN A 44 -3.988 1.690 -5.662 1.00 0.00 C ATOM 662 O GLN A 44 -4.399 0.534 -5.722 1.00 0.00 O ATOM 663 CB GLN A 44 -3.584 1.885 -8.190 1.00 0.00 C ATOM 664 CG GLN A 44 -4.010 2.560 -9.505 1.00 0.00 C ATOM 665 CD GLN A 44 -5.490 2.414 -9.865 1.00 0.00 C ATOM 666 OE1 GLN A 44 -6.324 1.926 -9.112 1.00 0.00 O ATOM 667 NE2 GLN A 44 -5.879 2.826 -11.054 1.00 0.00 N ATOM 0 H GLN A 44 -2.316 3.752 -7.005 1.00 0.00 H new ATOM 0 HA GLN A 44 -5.115 2.857 -6.999 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -2.496 1.815 -8.169 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -3.969 0.865 -8.180 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -3.771 3.622 -9.443 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -3.413 2.145 -10.317 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -5.203 3.236 -11.698 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -6.857 2.735 -11.331 1.00 0.00 H new ATOM 676 N PHE A 45 -3.484 2.179 -4.523 1.00 0.00 N ATOM 677 CA PHE A 45 -3.530 1.484 -3.222 1.00 0.00 C ATOM 678 C PHE A 45 -4.956 1.150 -2.708 1.00 0.00 C ATOM 679 O PHE A 45 -5.182 -0.004 -2.334 1.00 0.00 O ATOM 680 CB PHE A 45 -2.730 2.271 -2.168 1.00 0.00 C ATOM 681 CG PHE A 45 -1.335 1.732 -1.925 1.00 0.00 C ATOM 682 CD1 PHE A 45 -0.365 1.810 -2.938 1.00 0.00 C ATOM 683 CD2 PHE A 45 -1.003 1.147 -0.688 1.00 0.00 C ATOM 684 CE1 PHE A 45 0.933 1.325 -2.708 1.00 0.00 C ATOM 685 CE2 PHE A 45 0.295 0.648 -0.467 1.00 0.00 C ATOM 686 CZ PHE A 45 1.264 0.734 -1.479 1.00 0.00 C ATOM 0 H PHE A 45 -3.022 3.087 -4.474 1.00 0.00 H new ATOM 0 HA PHE A 45 -3.064 0.513 -3.392 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -2.656 3.311 -2.485 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -3.281 2.262 -1.227 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -0.617 2.243 -3.895 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -1.746 1.081 0.093 1.00 0.00 H new ATOM 0 HE1 PHE A 45 1.681 1.407 -3.482 1.00 0.00 H new ATOM 0 HE2 PHE A 45 0.545 0.198 0.483 1.00 0.00 H new ATOM 0 HZ PHE A 45 2.259 0.348 -1.313 1.00 0.00 H new ATOM 696 N PRO A 46 -5.917 2.101 -2.636 1.00 0.00 N ATOM 697 CA PRO A 46 -7.280 1.834 -2.152 1.00 0.00 C ATOM 698 C PRO A 46 -8.129 1.060 -3.184 1.00 0.00 C ATOM 699 O PRO A 46 -8.954 1.637 -3.898 1.00 0.00 O ATOM 700 CB PRO A 46 -7.862 3.211 -1.792 1.00 0.00 C ATOM 701 CG PRO A 46 -7.129 4.167 -2.730 1.00 0.00 C ATOM 702 CD PRO A 46 -5.750 3.529 -2.882 1.00 0.00 C ATOM 0 HA PRO A 46 -7.278 1.177 -1.282 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -8.940 3.244 -1.948 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -7.684 3.460 -0.746 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -7.638 4.257 -3.690 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -7.063 5.170 -2.309 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -5.351 3.705 -3.881 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -5.043 3.963 -2.175 1.00 0.00 H new ATOM 710 N ILE A 47 -7.938 -0.262 -3.255 1.00 0.00 N ATOM 711 CA ILE A 47 -8.643 -1.194 -4.160 1.00 0.00 C ATOM 712 C ILE A 47 -9.186 -2.425 -3.413 1.00 0.00 C ATOM 713 O ILE A 47 -8.800 -3.565 -3.674 1.00 0.00 O ATOM 714 CB ILE A 47 -7.773 -1.563 -5.390 1.00 0.00 C ATOM 715 CG1 ILE A 47 -6.384 -2.135 -5.010 1.00 0.00 C ATOM 716 CG2 ILE A 47 -7.644 -0.341 -6.319 1.00 0.00 C ATOM 717 CD1 ILE A 47 -5.687 -2.849 -6.174 1.00 0.00 C ATOM 0 H ILE A 47 -7.260 -0.738 -2.660 1.00 0.00 H new ATOM 0 HA ILE A 47 -9.518 -0.674 -4.549 1.00 0.00 H new ATOM 0 HB ILE A 47 -8.283 -2.368 -5.919 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -5.748 -1.323 -4.657 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -6.500 -2.833 -4.181 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -7.032 -0.603 -7.182 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -8.634 -0.034 -6.656 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -7.174 0.480 -5.777 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -4.720 -3.226 -5.843 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -6.304 -3.681 -6.513 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -5.541 -2.148 -6.996 1.00 0.00 H new ATOM 729 N ASN A 48 -10.110 -2.189 -2.475 1.00 0.00 N ATOM 730 CA ASN A 48 -10.759 -3.203 -1.629 1.00 0.00 C ATOM 731 C ASN A 48 -9.728 -4.082 -0.884 1.00 0.00 C ATOM 732 O ASN A 48 -9.563 -5.267 -1.185 1.00 0.00 O ATOM 733 CB ASN A 48 -11.777 -4.027 -2.456 1.00 0.00 C ATOM 734 CG ASN A 48 -12.887 -3.212 -3.110 1.00 0.00 C ATOM 735 OD1 ASN A 48 -12.668 -2.361 -3.962 1.00 0.00 O ATOM 736 ND2 ASN A 48 -14.130 -3.459 -2.760 1.00 0.00 N ATOM 0 H ASN A 48 -10.442 -1.246 -2.274 1.00 0.00 H new ATOM 0 HA ASN A 48 -11.320 -2.691 -0.848 1.00 0.00 H new ATOM 0 HB2 ASN A 48 -11.237 -4.567 -3.234 1.00 0.00 H new ATOM 0 HB3 ASN A 48 -12.231 -4.774 -1.805 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -14.895 -2.945 -3.197 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -14.330 -4.165 -2.052 1.00 0.00 H new ATOM 743 N ILE A 49 -9.039 -3.513 0.116 1.00 0.00 N ATOM 744 CA ILE A 49 -7.994 -4.201 0.907 1.00 0.00 C ATOM 745 C ILE A 49 -8.514 -5.531 1.484 1.00 0.00 C ATOM 746 O ILE A 49 -7.839 -6.556 1.391 1.00 0.00 O ATOM 747 CB ILE A 49 -7.389 -3.267 1.986 1.00 0.00 C ATOM 748 CG1 ILE A 49 -6.673 -2.076 1.298 1.00 0.00 C ATOM 749 CG2 ILE A 49 -6.394 -4.029 2.889 1.00 0.00 C ATOM 750 CD1 ILE A 49 -6.162 -0.990 2.253 1.00 0.00 C ATOM 0 H ILE A 49 -9.190 -2.547 0.407 1.00 0.00 H new ATOM 0 HA ILE A 49 -7.175 -4.457 0.235 1.00 0.00 H new ATOM 0 HB ILE A 49 -8.199 -2.896 2.614 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -5.830 -2.460 0.724 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -7.361 -1.619 0.587 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -5.986 -3.348 3.636 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -6.910 -4.849 3.389 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -5.583 -4.428 2.280 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -5.677 -0.200 1.680 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -7.000 -0.571 2.810 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -5.445 -1.426 2.949 1.00 0.00 H new ATOM 762 N VAL A 50 -9.746 -5.544 2.007 1.00 0.00 N ATOM 763 CA VAL A 50 -10.426 -6.734 2.559 1.00 0.00 C ATOM 764 C VAL A 50 -10.593 -7.865 1.527 1.00 0.00 C ATOM 765 O VAL A 50 -10.536 -9.039 1.893 1.00 0.00 O ATOM 766 CB VAL A 50 -11.788 -6.342 3.179 1.00 0.00 C ATOM 767 CG1 VAL A 50 -12.502 -7.526 3.845 1.00 0.00 C ATOM 768 CG2 VAL A 50 -11.615 -5.263 4.259 1.00 0.00 C ATOM 0 H VAL A 50 -10.320 -4.703 2.062 1.00 0.00 H new ATOM 0 HA VAL A 50 -9.781 -7.130 3.343 1.00 0.00 H new ATOM 0 HB VAL A 50 -12.386 -5.976 2.345 1.00 0.00 H new ATOM 0 HG11 VAL A 50 -13.452 -7.190 4.262 1.00 0.00 H new ATOM 0 HG12 VAL A 50 -12.686 -8.304 3.104 1.00 0.00 H new ATOM 0 HG13 VAL A 50 -11.876 -7.926 4.643 1.00 0.00 H new ATOM 0 HG21 VAL A 50 -12.589 -5.007 4.677 1.00 0.00 H new ATOM 0 HG22 VAL A 50 -10.968 -5.641 5.051 1.00 0.00 H new ATOM 0 HG23 VAL A 50 -11.165 -4.374 3.817 1.00 0.00 H new ATOM 969 N LEU A 63 1.281 -13.913 6.352 1.00 0.00 N ATOM 970 CA LEU A 63 1.705 -12.818 5.468 1.00 0.00 C ATOM 971 C LEU A 63 0.582 -11.783 5.236 1.00 0.00 C ATOM 972 O LEU A 63 0.850 -10.644 4.852 1.00 0.00 O ATOM 973 CB LEU A 63 2.198 -13.449 4.145 1.00 0.00 C ATOM 974 CG LEU A 63 3.047 -12.551 3.225 1.00 0.00 C ATOM 975 CD1 LEU A 63 4.375 -12.160 3.871 1.00 0.00 C ATOM 976 CD2 LEU A 63 3.376 -13.313 1.939 1.00 0.00 C ATOM 0 HA LEU A 63 2.514 -12.257 5.937 1.00 0.00 H new ATOM 0 HB2 LEU A 63 2.782 -14.336 4.388 1.00 0.00 H new ATOM 0 HB3 LEU A 63 1.327 -13.785 3.583 1.00 0.00 H new ATOM 0 HG LEU A 63 2.465 -11.651 3.029 1.00 0.00 H new ATOM 0 HD11 LEU A 63 4.940 -11.527 3.187 1.00 0.00 H new ATOM 0 HD12 LEU A 63 4.183 -11.615 4.795 1.00 0.00 H new ATOM 0 HD13 LEU A 63 4.950 -13.059 4.093 1.00 0.00 H new ATOM 0 HD21 LEU A 63 3.977 -12.681 1.285 1.00 0.00 H new ATOM 0 HD22 LEU A 63 3.935 -14.216 2.184 1.00 0.00 H new ATOM 0 HD23 LEU A 63 2.451 -13.585 1.431 1.00 0.00 H new ATOM 988 N VAL A 64 -0.674 -12.162 5.499 1.00 0.00 N ATOM 989 CA VAL A 64 -1.877 -11.331 5.307 1.00 0.00 C ATOM 990 C VAL A 64 -2.005 -10.226 6.368 1.00 0.00 C ATOM 991 O VAL A 64 -2.467 -9.131 6.053 1.00 0.00 O ATOM 992 CB VAL A 64 -3.146 -12.214 5.269 1.00 0.00 C ATOM 993 CG1 VAL A 64 -4.394 -11.402 4.922 1.00 0.00 C ATOM 994 CG2 VAL A 64 -3.033 -13.315 4.200 1.00 0.00 C ATOM 0 H VAL A 64 -0.893 -13.089 5.865 1.00 0.00 H new ATOM 0 HA VAL A 64 -1.771 -10.829 4.345 1.00 0.00 H new ATOM 0 HB VAL A 64 -3.232 -12.644 6.267 1.00 0.00 H new ATOM 0 HG11 VAL A 64 -5.263 -12.060 4.906 1.00 0.00 H new ATOM 0 HG12 VAL A 64 -4.542 -10.624 5.671 1.00 0.00 H new ATOM 0 HG13 VAL A 64 -4.268 -10.943 3.942 1.00 0.00 H new ATOM 0 HG21 VAL A 64 -3.942 -13.917 4.200 1.00 0.00 H new ATOM 0 HG22 VAL A 64 -2.901 -12.858 3.219 1.00 0.00 H new ATOM 0 HG23 VAL A 64 -2.176 -13.951 4.422 1.00 0.00 H new ATOM 1004 N GLU A 65 -1.557 -10.462 7.607 1.00 0.00 N ATOM 1005 CA GLU A 65 -1.519 -9.451 8.683 1.00 0.00 C ATOM 1006 C GLU A 65 -0.729 -8.178 8.294 1.00 0.00 C ATOM 1007 O GLU A 65 -1.333 -7.102 8.234 1.00 0.00 O ATOM 1008 CB GLU A 65 -0.997 -10.053 10.004 1.00 0.00 C ATOM 1009 CG GLU A 65 -2.091 -10.755 10.819 1.00 0.00 C ATOM 1010 CD GLU A 65 -1.594 -11.211 12.212 1.00 0.00 C ATOM 1011 OE1 GLU A 65 -0.411 -11.597 12.369 1.00 0.00 O ATOM 1012 OE2 GLU A 65 -2.405 -11.196 13.174 1.00 0.00 O ATOM 0 H GLU A 65 -1.204 -11.373 7.900 1.00 0.00 H new ATOM 0 HA GLU A 65 -2.551 -9.135 8.838 1.00 0.00 H new ATOM 0 HB2 GLU A 65 -0.203 -10.766 9.783 1.00 0.00 H new ATOM 0 HB3 GLU A 65 -0.554 -9.261 10.608 1.00 0.00 H new ATOM 0 HG2 GLU A 65 -2.937 -10.079 10.942 1.00 0.00 H new ATOM 0 HG3 GLU A 65 -2.453 -11.621 10.265 1.00 0.00 H new ATOM 1019 N PRO A 66 0.589 -8.247 8.004 1.00 0.00 N ATOM 1020 CA PRO A 66 1.365 -7.074 7.605 1.00 0.00 C ATOM 1021 C PRO A 66 0.908 -6.484 6.263 1.00 0.00 C ATOM 1022 O PRO A 66 0.891 -5.263 6.127 1.00 0.00 O ATOM 1023 CB PRO A 66 2.829 -7.521 7.578 1.00 0.00 C ATOM 1024 CG PRO A 66 2.737 -9.031 7.365 1.00 0.00 C ATOM 1025 CD PRO A 66 1.458 -9.411 8.094 1.00 0.00 C ATOM 0 HA PRO A 66 1.218 -6.260 8.315 1.00 0.00 H new ATOM 0 HB2 PRO A 66 3.382 -7.035 6.774 1.00 0.00 H new ATOM 0 HB3 PRO A 66 3.340 -7.277 8.509 1.00 0.00 H new ATOM 0 HG2 PRO A 66 2.687 -9.285 6.306 1.00 0.00 H new ATOM 0 HG3 PRO A 66 3.603 -9.549 7.777 1.00 0.00 H new ATOM 0 HD2 PRO A 66 0.992 -10.283 7.636 1.00 0.00 H new ATOM 0 HD3 PRO A 66 1.662 -9.667 9.134 1.00 0.00 H new ATOM 1033 N LEU A 67 0.459 -7.304 5.303 1.00 0.00 N ATOM 1034 CA LEU A 67 -0.166 -6.830 4.058 1.00 0.00 C ATOM 1035 C LEU A 67 -1.344 -5.884 4.356 1.00 0.00 C ATOM 1036 O LEU A 67 -1.362 -4.745 3.885 1.00 0.00 O ATOM 1037 CB LEU A 67 -0.589 -8.047 3.215 1.00 0.00 C ATOM 1038 CG LEU A 67 -1.244 -7.711 1.862 1.00 0.00 C ATOM 1039 CD1 LEU A 67 -0.257 -7.057 0.894 1.00 0.00 C ATOM 1040 CD2 LEU A 67 -1.775 -8.992 1.221 1.00 0.00 C ATOM 0 H LEU A 67 0.519 -8.320 5.367 1.00 0.00 H new ATOM 0 HA LEU A 67 0.553 -6.247 3.482 1.00 0.00 H new ATOM 0 HB2 LEU A 67 0.290 -8.665 3.032 1.00 0.00 H new ATOM 0 HB3 LEU A 67 -1.286 -8.649 3.799 1.00 0.00 H new ATOM 0 HG LEU A 67 -2.053 -7.007 2.057 1.00 0.00 H new ATOM 0 HD11 LEU A 67 -0.762 -6.837 -0.047 1.00 0.00 H new ATOM 0 HD12 LEU A 67 0.120 -6.131 1.329 1.00 0.00 H new ATOM 0 HD13 LEU A 67 0.576 -7.736 0.709 1.00 0.00 H new ATOM 0 HD21 LEU A 67 -2.239 -8.755 0.264 1.00 0.00 H new ATOM 0 HD22 LEU A 67 -0.951 -9.688 1.063 1.00 0.00 H new ATOM 0 HD23 LEU A 67 -2.514 -9.449 1.879 1.00 0.00 H new ATOM 1052 N CYS A 68 -2.298 -6.329 5.182 1.00 0.00 N ATOM 1053 CA CYS A 68 -3.437 -5.529 5.634 1.00 0.00 C ATOM 1054 C CYS A 68 -2.992 -4.205 6.283 1.00 0.00 C ATOM 1055 O CYS A 68 -3.504 -3.146 5.914 1.00 0.00 O ATOM 1056 CB CYS A 68 -4.298 -6.398 6.565 1.00 0.00 C ATOM 1057 SG CYS A 68 -5.902 -5.604 6.882 1.00 0.00 S ATOM 0 H CYS A 68 -2.298 -7.276 5.562 1.00 0.00 H new ATOM 0 HA CYS A 68 -4.041 -5.228 4.778 1.00 0.00 H new ATOM 0 HB2 CYS A 68 -4.454 -7.378 6.114 1.00 0.00 H new ATOM 0 HB3 CYS A 68 -3.774 -6.560 7.507 1.00 0.00 H new ATOM 0 HG CYS A 68 -6.611 -6.358 7.669 1.00 0.00 H new ATOM 1063 N ARG A 69 -2.007 -4.235 7.197 1.00 0.00 N ATOM 1064 CA ARG A 69 -1.441 -3.033 7.848 1.00 0.00 C ATOM 1065 C ARG A 69 -0.814 -2.042 6.860 1.00 0.00 C ATOM 1066 O ARG A 69 -1.193 -0.870 6.841 1.00 0.00 O ATOM 1067 CB ARG A 69 -0.408 -3.418 8.924 1.00 0.00 C ATOM 1068 CG ARG A 69 -1.010 -4.103 10.158 1.00 0.00 C ATOM 1069 CD ARG A 69 0.092 -4.311 11.207 1.00 0.00 C ATOM 1070 NE ARG A 69 -0.414 -4.984 12.418 1.00 0.00 N ATOM 1071 CZ ARG A 69 0.258 -5.207 13.536 1.00 0.00 C ATOM 1072 NH1 ARG A 69 1.495 -4.825 13.689 1.00 0.00 N ATOM 1073 NH2 ARG A 69 -0.304 -5.826 14.534 1.00 0.00 N ATOM 0 H ARG A 69 -1.574 -5.104 7.511 1.00 0.00 H new ATOM 0 HA ARG A 69 -2.286 -2.528 8.316 1.00 0.00 H new ATOM 0 HB2 ARG A 69 0.333 -4.082 8.479 1.00 0.00 H new ATOM 0 HB3 ARG A 69 0.120 -2.519 9.243 1.00 0.00 H new ATOM 0 HG2 ARG A 69 -1.813 -3.493 10.572 1.00 0.00 H new ATOM 0 HG3 ARG A 69 -1.449 -5.061 9.879 1.00 0.00 H new ATOM 0 HD2 ARG A 69 0.897 -4.904 10.773 1.00 0.00 H new ATOM 0 HD3 ARG A 69 0.518 -3.346 11.481 1.00 0.00 H new ATOM 0 HE ARG A 69 -1.380 -5.311 12.391 1.00 0.00 H new ATOM 0 HH11 ARG A 69 1.975 -4.337 12.933 1.00 0.00 H new ATOM 0 HH12 ARG A 69 1.982 -5.014 14.565 1.00 0.00 H new ATOM 0 HH21 ARG A 69 -1.270 -6.144 14.458 1.00 0.00 H new ATOM 0 HH22 ARG A 69 0.222 -5.993 15.392 1.00 0.00 H new ATOM 1087 N ARG A 70 0.191 -2.472 6.085 1.00 0.00 N ATOM 1088 CA ARG A 70 1.005 -1.601 5.208 1.00 0.00 C ATOM 1089 C ARG A 70 0.178 -0.956 4.091 1.00 0.00 C ATOM 1090 O ARG A 70 0.312 0.247 3.862 1.00 0.00 O ATOM 1091 CB ARG A 70 2.215 -2.373 4.640 1.00 0.00 C ATOM 1092 CG ARG A 70 3.229 -2.926 5.667 1.00 0.00 C ATOM 1093 CD ARG A 70 3.871 -1.914 6.628 1.00 0.00 C ATOM 1094 NE ARG A 70 2.972 -1.503 7.726 1.00 0.00 N ATOM 1095 CZ ARG A 70 3.287 -0.752 8.767 1.00 0.00 C ATOM 1096 NH1 ARG A 70 4.505 -0.345 8.981 1.00 0.00 N ATOM 1097 NH2 ARG A 70 2.379 -0.390 9.626 1.00 0.00 N ATOM 0 H ARG A 70 0.471 -3.452 6.045 1.00 0.00 H new ATOM 0 HA ARG A 70 1.379 -0.784 5.825 1.00 0.00 H new ATOM 0 HB2 ARG A 70 1.839 -3.208 4.049 1.00 0.00 H new ATOM 0 HB3 ARG A 70 2.749 -1.713 3.956 1.00 0.00 H new ATOM 0 HG2 ARG A 70 2.726 -3.687 6.263 1.00 0.00 H new ATOM 0 HG3 ARG A 70 4.027 -3.426 5.119 1.00 0.00 H new ATOM 0 HD2 ARG A 70 4.776 -2.349 7.052 1.00 0.00 H new ATOM 0 HD3 ARG A 70 4.175 -1.031 6.066 1.00 0.00 H new ATOM 0 HE ARG A 70 2.008 -1.833 7.675 1.00 0.00 H new ATOM 0 HH11 ARG A 70 5.250 -0.605 8.335 1.00 0.00 H new ATOM 0 HH12 ARG A 70 4.714 0.234 9.795 1.00 0.00 H new ATOM 0 HH21 ARG A 70 1.411 -0.686 9.500 1.00 0.00 H new ATOM 0 HH22 ARG A 70 2.635 0.190 10.425 1.00 0.00 H new ATOM 1111 N LEU A 71 -0.727 -1.706 3.452 1.00 0.00 N ATOM 1112 CA LEU A 71 -1.672 -1.145 2.474 1.00 0.00 C ATOM 1113 C LEU A 71 -2.599 -0.097 3.114 1.00 0.00 C ATOM 1114 O LEU A 71 -2.755 0.997 2.570 1.00 0.00 O ATOM 1115 CB LEU A 71 -2.482 -2.255 1.778 1.00 0.00 C ATOM 1116 CG LEU A 71 -1.672 -3.264 0.934 1.00 0.00 C ATOM 1117 CD1 LEU A 71 -2.637 -4.224 0.237 1.00 0.00 C ATOM 1118 CD2 LEU A 71 -0.795 -2.614 -0.135 1.00 0.00 C ATOM 0 H LEU A 71 -0.827 -2.711 3.595 1.00 0.00 H new ATOM 0 HA LEU A 71 -1.083 -0.635 1.712 1.00 0.00 H new ATOM 0 HB2 LEU A 71 -3.030 -2.808 2.541 1.00 0.00 H new ATOM 0 HB3 LEU A 71 -3.223 -1.784 1.131 1.00 0.00 H new ATOM 0 HG LEU A 71 -1.009 -3.778 1.629 1.00 0.00 H new ATOM 0 HD11 LEU A 71 -2.071 -4.939 -0.360 1.00 0.00 H new ATOM 0 HD12 LEU A 71 -3.222 -4.759 0.985 1.00 0.00 H new ATOM 0 HD13 LEU A 71 -3.307 -3.659 -0.411 1.00 0.00 H new ATOM 0 HD21 LEU A 71 -0.258 -3.387 -0.685 1.00 0.00 H new ATOM 0 HD22 LEU A 71 -1.421 -2.047 -0.824 1.00 0.00 H new ATOM 0 HD23 LEU A 71 -0.079 -1.943 0.340 1.00 0.00 H new ATOM 1130 N ASN A 72 -3.164 -0.391 4.294 1.00 0.00 N ATOM 1131 CA ASN A 72 -4.035 0.519 5.053 1.00 0.00 C ATOM 1132 C ASN A 72 -3.313 1.772 5.616 1.00 0.00 C ATOM 1133 O ASN A 72 -3.958 2.695 6.119 1.00 0.00 O ATOM 1134 CB ASN A 72 -4.739 -0.297 6.151 1.00 0.00 C ATOM 1135 CG ASN A 72 -5.856 0.461 6.850 1.00 0.00 C ATOM 1136 OD1 ASN A 72 -5.745 0.878 7.996 1.00 0.00 O ATOM 1137 ND2 ASN A 72 -6.984 0.637 6.197 1.00 0.00 N ATOM 0 H ASN A 72 -3.025 -1.289 4.758 1.00 0.00 H new ATOM 0 HA ASN A 72 -4.770 0.938 4.366 1.00 0.00 H new ATOM 0 HB2 ASN A 72 -5.148 -1.206 5.711 1.00 0.00 H new ATOM 0 HB3 ASN A 72 -4.002 -0.606 6.892 1.00 0.00 H new ATOM 0 HD21 ASN A 72 -7.763 1.120 6.645 1.00 0.00 H new ATOM 0 HD22 ASN A 72 -7.080 0.291 5.242 1.00 0.00 H new ATOM 1144 N THR A 73 -1.979 1.830 5.524 1.00 0.00 N ATOM 1145 CA THR A 73 -1.171 3.017 5.846 1.00 0.00 C ATOM 1146 C THR A 73 -1.049 3.939 4.627 1.00 0.00 C ATOM 1147 O THR A 73 -1.449 5.101 4.692 1.00 0.00 O ATOM 1148 CB THR A 73 0.213 2.614 6.382 1.00 0.00 C ATOM 1149 OG1 THR A 73 0.073 1.763 7.503 1.00 0.00 O ATOM 1150 CG2 THR A 73 1.028 3.822 6.846 1.00 0.00 C ATOM 0 H THR A 73 -1.417 1.036 5.217 1.00 0.00 H new ATOM 0 HA THR A 73 -1.681 3.571 6.634 1.00 0.00 H new ATOM 0 HB THR A 73 0.726 2.118 5.558 1.00 0.00 H new ATOM 0 HG1 THR A 73 -0.317 0.910 7.219 1.00 0.00 H new ATOM 0 HG21 THR A 73 1.997 3.487 7.216 1.00 0.00 H new ATOM 0 HG22 THR A 73 1.175 4.505 6.009 1.00 0.00 H new ATOM 0 HG23 THR A 73 0.493 4.337 7.644 1.00 0.00 H new ATOM 1158 N LEU A 74 -0.525 3.439 3.501 1.00 0.00 N ATOM 1159 CA LEU A 74 -0.318 4.238 2.280 1.00 0.00 C ATOM 1160 C LEU A 74 -1.621 4.670 1.590 1.00 0.00 C ATOM 1161 O LEU A 74 -1.687 5.791 1.081 1.00 0.00 O ATOM 1162 CB LEU A 74 0.591 3.469 1.303 1.00 0.00 C ATOM 1163 CG LEU A 74 2.037 3.988 1.272 1.00 0.00 C ATOM 1164 CD1 LEU A 74 2.719 3.890 2.632 1.00 0.00 C ATOM 1165 CD2 LEU A 74 2.868 3.185 0.274 1.00 0.00 C ATOM 0 H LEU A 74 -0.231 2.467 3.408 1.00 0.00 H new ATOM 0 HA LEU A 74 0.167 5.164 2.590 1.00 0.00 H new ATOM 0 HB2 LEU A 74 0.598 2.415 1.579 1.00 0.00 H new ATOM 0 HB3 LEU A 74 0.169 3.533 0.300 1.00 0.00 H new ATOM 0 HG LEU A 74 1.980 5.037 0.980 1.00 0.00 H new ATOM 0 HD11 LEU A 74 3.738 4.269 2.556 1.00 0.00 H new ATOM 0 HD12 LEU A 74 2.165 4.482 3.360 1.00 0.00 H new ATOM 0 HD13 LEU A 74 2.742 2.849 2.953 1.00 0.00 H new ATOM 0 HD21 LEU A 74 3.890 3.564 0.263 1.00 0.00 H new ATOM 0 HD22 LEU A 74 2.874 2.135 0.567 1.00 0.00 H new ATOM 0 HD23 LEU A 74 2.435 3.282 -0.721 1.00 0.00 H new ATOM 1177 N ASN A 75 -2.673 3.839 1.596 1.00 0.00 N ATOM 1178 CA ASN A 75 -3.958 4.198 0.976 1.00 0.00 C ATOM 1179 C ASN A 75 -4.594 5.465 1.596 1.00 0.00 C ATOM 1180 O ASN A 75 -5.271 6.225 0.903 1.00 0.00 O ATOM 1181 CB ASN A 75 -4.917 2.987 0.986 1.00 0.00 C ATOM 1182 CG ASN A 75 -5.724 2.819 2.264 1.00 0.00 C ATOM 1183 OD1 ASN A 75 -5.247 3.025 3.365 1.00 0.00 O ATOM 1184 ND2 ASN A 75 -6.987 2.469 2.172 1.00 0.00 N ATOM 0 H ASN A 75 -2.660 2.913 2.023 1.00 0.00 H new ATOM 0 HA ASN A 75 -3.759 4.460 -0.063 1.00 0.00 H new ATOM 0 HB2 ASN A 75 -5.607 3.082 0.148 1.00 0.00 H new ATOM 0 HB3 ASN A 75 -4.335 2.080 0.819 1.00 0.00 H new ATOM 0 HD21 ASN A 75 -7.553 2.374 3.015 1.00 0.00 H new ATOM 0 HD22 ASN A 75 -7.402 2.293 1.257 1.00 0.00 H new ATOM 1191 N LYS A 76 -4.315 5.714 2.884 1.00 0.00 N ATOM 1192 CA LYS A 76 -4.761 6.856 3.695 1.00 0.00 C ATOM 1193 C LYS A 76 -4.183 8.196 3.220 1.00 0.00 C ATOM 1194 O LYS A 76 -4.796 9.243 3.434 1.00 0.00 O ATOM 1195 CB LYS A 76 -4.363 6.577 5.161 1.00 0.00 C ATOM 1196 CG LYS A 76 -5.381 7.048 6.207 1.00 0.00 C ATOM 1197 CD LYS A 76 -6.680 6.219 6.166 1.00 0.00 C ATOM 1198 CE LYS A 76 -7.556 6.439 7.407 1.00 0.00 C ATOM 1199 NZ LYS A 76 -6.993 5.773 8.615 1.00 0.00 N ATOM 0 H LYS A 76 -3.730 5.077 3.425 1.00 0.00 H new ATOM 0 HA LYS A 76 -5.842 6.953 3.594 1.00 0.00 H new ATOM 0 HB2 LYS A 76 -4.209 5.505 5.283 1.00 0.00 H new ATOM 0 HB3 LYS A 76 -3.407 7.061 5.361 1.00 0.00 H new ATOM 0 HG2 LYS A 76 -4.938 6.978 7.200 1.00 0.00 H new ATOM 0 HG3 LYS A 76 -5.616 8.098 6.036 1.00 0.00 H new ATOM 0 HD2 LYS A 76 -7.247 6.482 5.273 1.00 0.00 H new ATOM 0 HD3 LYS A 76 -6.430 5.161 6.084 1.00 0.00 H new ATOM 0 HE2 LYS A 76 -7.655 7.508 7.596 1.00 0.00 H new ATOM 0 HE3 LYS A 76 -8.558 6.055 7.216 1.00 0.00 H new ATOM 0 HZ1 LYS A 76 -7.649 5.890 9.413 1.00 0.00 H new ATOM 0 HZ2 LYS A 76 -6.859 4.760 8.422 1.00 0.00 H new ATOM 0 HZ3 LYS A 76 -6.077 6.204 8.854 1.00 0.00 H new ATOM 1213 N CYS A 77 -3.025 8.156 2.558 1.00 0.00 N ATOM 1214 CA CYS A 77 -2.387 9.296 1.899 1.00 0.00 C ATOM 1215 C CYS A 77 -2.704 9.344 0.390 1.00 0.00 C ATOM 1216 O CYS A 77 -2.864 10.433 -0.161 1.00 0.00 O ATOM 1217 CB CYS A 77 -0.872 9.227 2.145 1.00 0.00 C ATOM 1218 SG CYS A 77 -0.507 9.337 3.926 1.00 0.00 S ATOM 0 H CYS A 77 -2.486 7.295 2.463 1.00 0.00 H new ATOM 0 HA CYS A 77 -2.787 10.216 2.326 1.00 0.00 H new ATOM 0 HB2 CYS A 77 -0.475 8.295 1.744 1.00 0.00 H new ATOM 0 HB3 CYS A 77 -0.375 10.039 1.615 1.00 0.00 H new ATOM 0 HG CYS A 77 0.778 9.274 4.110 1.00 0.00 H new ATOM 1224 N ALA A 78 -2.839 8.189 -0.274 1.00 0.00 N ATOM 1225 CA ALA A 78 -3.113 8.073 -1.713 1.00 0.00 C ATOM 1226 C ALA A 78 -4.464 8.680 -2.160 1.00 0.00 C ATOM 1227 O ALA A 78 -4.612 9.074 -3.319 1.00 0.00 O ATOM 1228 CB ALA A 78 -3.038 6.589 -2.097 1.00 0.00 C ATOM 0 H ALA A 78 -2.758 7.283 0.188 1.00 0.00 H new ATOM 0 HA ALA A 78 -2.357 8.660 -2.234 1.00 0.00 H new ATOM 0 HB1 ALA A 78 -3.238 6.478 -3.163 1.00 0.00 H new ATOM 0 HB2 ALA A 78 -2.043 6.205 -1.873 1.00 0.00 H new ATOM 0 HB3 ALA A 78 -3.780 6.028 -1.528 1.00 0.00 H new