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 Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 CYS SG : rot 180:sc= -0.0936 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= -0.0166 X(o=-0.017,f=-0.017) USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 SER OG : rot -13:sc= 0.277 USER MOD Single : A 44 GLN : amide:sc= 0 K(o=0,f=-1.7!) USER MOD Single : A 48 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 68 CYS SG : rot 180:sc= 0 USER MOD Single : A 72 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 73 THR OG1 : rot 68:sc= 1.15 USER MOD Single : A 75 ASN : amide:sc= 0 K(o=0,f=-0.57) USER MOD Single : A 76 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 77 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 274 N ILE A 19 9.042 7.839 7.123 1.00 0.00 N ATOM 275 CA ILE A 19 9.541 6.515 7.524 1.00 0.00 C ATOM 276 C ILE A 19 8.385 5.512 7.622 1.00 0.00 C ATOM 277 O ILE A 19 8.524 4.385 7.151 1.00 0.00 O ATOM 278 CB ILE A 19 10.387 6.579 8.822 1.00 0.00 C ATOM 279 CG1 ILE A 19 11.675 7.418 8.618 1.00 0.00 C ATOM 280 CG2 ILE A 19 10.807 5.167 9.275 1.00 0.00 C ATOM 281 CD1 ILE A 19 11.519 8.901 8.974 1.00 0.00 C ATOM 0 HA ILE A 19 10.218 6.159 6.747 1.00 0.00 H new ATOM 0 HB ILE A 19 9.760 7.047 9.581 1.00 0.00 H new ATOM 0 HG12 ILE A 19 12.473 6.992 9.225 1.00 0.00 H new ATOM 0 HG13 ILE A 19 11.988 7.336 7.577 1.00 0.00 H new ATOM 0 HG21 ILE A 19 11.399 5.239 10.187 1.00 0.00 H new ATOM 0 HG22 ILE A 19 9.918 4.567 9.466 1.00 0.00 H new ATOM 0 HG23 ILE A 19 11.402 4.696 8.492 1.00 0.00 H new ATOM 0 HD11 ILE A 19 12.464 9.417 8.804 1.00 0.00 H new ATOM 0 HD12 ILE A 19 10.745 9.346 8.349 1.00 0.00 H new ATOM 0 HD13 ILE A 19 11.238 8.996 10.023 1.00 0.00 H new ATOM 293 N GLU A 20 7.226 5.919 8.151 1.00 0.00 N ATOM 294 CA GLU A 20 6.016 5.078 8.190 1.00 0.00 C ATOM 295 C GLU A 20 5.620 4.565 6.791 1.00 0.00 C ATOM 296 O GLU A 20 5.276 3.393 6.627 1.00 0.00 O ATOM 297 CB GLU A 20 4.833 5.843 8.814 1.00 0.00 C ATOM 298 CG GLU A 20 5.105 6.328 10.244 1.00 0.00 C ATOM 299 CD GLU A 20 3.839 6.937 10.882 1.00 0.00 C ATOM 300 OE1 GLU A 20 3.365 8.002 10.417 1.00 0.00 O ATOM 301 OE2 GLU A 20 3.314 6.360 11.865 1.00 0.00 O ATOM 0 H GLU A 20 7.096 6.842 8.566 1.00 0.00 H new ATOM 0 HA GLU A 20 6.255 4.215 8.811 1.00 0.00 H new ATOM 0 HB2 GLU A 20 4.594 6.702 8.187 1.00 0.00 H new ATOM 0 HB3 GLU A 20 3.955 5.197 8.818 1.00 0.00 H new ATOM 0 HG2 GLU A 20 5.456 5.494 10.852 1.00 0.00 H new ATOM 0 HG3 GLU A 20 5.902 7.071 10.232 1.00 0.00 H new ATOM 308 N ALA A 21 5.711 5.429 5.772 1.00 0.00 N ATOM 309 CA ALA A 21 5.452 5.078 4.379 1.00 0.00 C ATOM 310 C ALA A 21 6.594 4.269 3.727 1.00 0.00 C ATOM 311 O ALA A 21 6.339 3.275 3.042 1.00 0.00 O ATOM 312 CB ALA A 21 5.153 6.363 3.598 1.00 0.00 C ATOM 0 H ALA A 21 5.971 6.407 5.900 1.00 0.00 H new ATOM 0 HA ALA A 21 4.588 4.414 4.352 1.00 0.00 H new ATOM 0 HB1 ALA A 21 4.957 6.117 2.554 1.00 0.00 H new ATOM 0 HB2 ALA A 21 4.278 6.853 4.026 1.00 0.00 H new ATOM 0 HB3 ALA A 21 6.010 7.033 3.658 1.00 0.00 H new ATOM 318 N LYS A 22 7.858 4.660 3.948 1.00 0.00 N ATOM 319 CA LYS A 22 9.054 3.971 3.428 1.00 0.00 C ATOM 320 C LYS A 22 9.115 2.513 3.891 1.00 0.00 C ATOM 321 O LYS A 22 9.348 1.618 3.080 1.00 0.00 O ATOM 322 CB LYS A 22 10.320 4.740 3.844 1.00 0.00 C ATOM 323 CG LYS A 22 11.548 4.281 3.038 1.00 0.00 C ATOM 324 CD LYS A 22 12.866 4.858 3.572 1.00 0.00 C ATOM 325 CE LYS A 22 13.281 4.171 4.882 1.00 0.00 C ATOM 326 NZ LYS A 22 14.617 4.635 5.344 1.00 0.00 N ATOM 0 H LYS A 22 8.085 5.483 4.506 1.00 0.00 H new ATOM 0 HA LYS A 22 8.993 3.954 2.340 1.00 0.00 H new ATOM 0 HB2 LYS A 22 10.164 5.808 3.695 1.00 0.00 H new ATOM 0 HB3 LYS A 22 10.505 4.591 4.908 1.00 0.00 H new ATOM 0 HG2 LYS A 22 11.601 3.192 3.055 1.00 0.00 H new ATOM 0 HG3 LYS A 22 11.424 4.577 1.996 1.00 0.00 H new ATOM 0 HD2 LYS A 22 13.651 4.730 2.826 1.00 0.00 H new ATOM 0 HD3 LYS A 22 12.756 5.930 3.739 1.00 0.00 H new ATOM 0 HE2 LYS A 22 12.538 4.376 5.652 1.00 0.00 H new ATOM 0 HE3 LYS A 22 13.300 3.091 4.737 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 14.865 4.151 6.230 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 15.330 4.417 4.619 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 14.591 5.662 5.506 1.00 0.00 H new ATOM 340 N GLU A 23 8.864 2.277 5.180 1.00 0.00 N ATOM 341 CA GLU A 23 8.773 0.945 5.782 1.00 0.00 C ATOM 342 C GLU A 23 7.764 0.052 5.051 1.00 0.00 C ATOM 343 O GLU A 23 8.097 -1.087 4.740 1.00 0.00 O ATOM 344 CB GLU A 23 8.398 1.049 7.271 1.00 0.00 C ATOM 345 CG GLU A 23 9.571 1.457 8.173 1.00 0.00 C ATOM 346 CD GLU A 23 10.570 0.300 8.364 1.00 0.00 C ATOM 347 OE1 GLU A 23 10.288 -0.623 9.167 1.00 0.00 O ATOM 348 OE2 GLU A 23 11.647 0.309 7.718 1.00 0.00 O ATOM 0 H GLU A 23 8.714 3.028 5.853 1.00 0.00 H new ATOM 0 HA GLU A 23 9.756 0.483 5.689 1.00 0.00 H new ATOM 0 HB2 GLU A 23 7.593 1.776 7.385 1.00 0.00 H new ATOM 0 HB3 GLU A 23 8.009 0.088 7.607 1.00 0.00 H new ATOM 0 HG2 GLU A 23 10.085 2.314 7.737 1.00 0.00 H new ATOM 0 HG3 GLU A 23 9.191 1.774 9.144 1.00 0.00 H new ATOM 355 N ALA A 24 6.565 0.551 4.730 1.00 0.00 N ATOM 356 CA ALA A 24 5.554 -0.201 3.983 1.00 0.00 C ATOM 357 C ALA A 24 6.051 -0.666 2.598 1.00 0.00 C ATOM 358 O ALA A 24 5.971 -1.855 2.288 1.00 0.00 O ATOM 359 CB ALA A 24 4.283 0.649 3.879 1.00 0.00 C ATOM 0 H ALA A 24 6.268 1.493 4.983 1.00 0.00 H new ATOM 0 HA ALA A 24 5.335 -1.119 4.528 1.00 0.00 H new ATOM 0 HB1 ALA A 24 3.522 0.100 3.325 1.00 0.00 H new ATOM 0 HB2 ALA A 24 3.912 0.873 4.879 1.00 0.00 H new ATOM 0 HB3 ALA A 24 4.509 1.580 3.359 1.00 0.00 H new ATOM 365 N CYS A 25 6.587 0.240 1.773 1.00 0.00 N ATOM 366 CA CYS A 25 7.123 -0.094 0.445 1.00 0.00 C ATOM 367 C CYS A 25 8.312 -1.074 0.498 1.00 0.00 C ATOM 368 O CYS A 25 8.368 -2.021 -0.289 1.00 0.00 O ATOM 369 CB CYS A 25 7.514 1.199 -0.284 1.00 0.00 C ATOM 370 SG CYS A 25 6.016 2.123 -0.731 1.00 0.00 S ATOM 0 H CYS A 25 6.662 1.230 2.007 1.00 0.00 H new ATOM 0 HA CYS A 25 6.336 -0.610 -0.105 1.00 0.00 H new ATOM 0 HB2 CYS A 25 8.153 1.809 0.354 1.00 0.00 H new ATOM 0 HB3 CYS A 25 8.089 0.964 -1.179 1.00 0.00 H new ATOM 0 HG CYS A 25 6.349 3.219 -1.346 1.00 0.00 H new ATOM 376 N ASP A 26 9.253 -0.875 1.425 1.00 0.00 N ATOM 377 CA ASP A 26 10.389 -1.782 1.641 1.00 0.00 C ATOM 378 C ASP A 26 9.941 -3.174 2.129 1.00 0.00 C ATOM 379 O ASP A 26 10.403 -4.201 1.626 1.00 0.00 O ATOM 380 CB ASP A 26 11.363 -1.132 2.634 1.00 0.00 C ATOM 381 CG ASP A 26 12.648 -1.961 2.787 1.00 0.00 C ATOM 382 OD1 ASP A 26 13.521 -1.889 1.889 1.00 0.00 O ATOM 383 OD2 ASP A 26 12.795 -2.674 3.808 1.00 0.00 O ATOM 0 H ASP A 26 9.250 -0.072 2.054 1.00 0.00 H new ATOM 0 HA ASP A 26 10.891 -1.943 0.687 1.00 0.00 H new ATOM 0 HB2 ASP A 26 11.615 -0.128 2.294 1.00 0.00 H new ATOM 0 HB3 ASP A 26 10.879 -1.027 3.605 1.00 0.00 H new ATOM 388 N TRP A 27 8.993 -3.216 3.070 1.00 0.00 N ATOM 389 CA TRP A 27 8.384 -4.436 3.602 1.00 0.00 C ATOM 390 C TRP A 27 7.625 -5.231 2.530 1.00 0.00 C ATOM 391 O TRP A 27 7.758 -6.450 2.480 1.00 0.00 O ATOM 392 CB TRP A 27 7.473 -4.063 4.779 1.00 0.00 C ATOM 393 CG TRP A 27 6.812 -5.202 5.484 1.00 0.00 C ATOM 394 CD1 TRP A 27 7.262 -5.790 6.615 1.00 0.00 C ATOM 395 CD2 TRP A 27 5.588 -5.911 5.116 1.00 0.00 C ATOM 396 NE1 TRP A 27 6.399 -6.805 6.980 1.00 0.00 N ATOM 397 CE2 TRP A 27 5.359 -6.930 6.085 1.00 0.00 C ATOM 398 CE3 TRP A 27 4.653 -5.798 4.063 1.00 0.00 C ATOM 399 CZ2 TRP A 27 4.265 -7.800 6.008 1.00 0.00 C ATOM 400 CZ3 TRP A 27 3.559 -6.677 3.968 1.00 0.00 C ATOM 401 CH2 TRP A 27 3.367 -7.679 4.934 1.00 0.00 C ATOM 0 H TRP A 27 8.616 -2.370 3.497 1.00 0.00 H new ATOM 0 HA TRP A 27 9.178 -5.096 3.950 1.00 0.00 H new ATOM 0 HB2 TRP A 27 8.063 -3.505 5.506 1.00 0.00 H new ATOM 0 HB3 TRP A 27 6.698 -3.389 4.413 1.00 0.00 H new ATOM 0 HD1 TRP A 27 8.157 -5.510 7.150 1.00 0.00 H new ATOM 0 HE1 TRP A 27 6.517 -7.389 7.808 1.00 0.00 H new ATOM 0 HE3 TRP A 27 4.780 -5.025 3.320 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 4.113 -8.555 6.765 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 2.863 -6.581 3.148 1.00 0.00 H new ATOM 0 HH2 TRP A 27 2.530 -8.356 4.851 1.00 0.00 H new ATOM 412 N LEU A 28 6.871 -4.571 1.640 1.00 0.00 N ATOM 413 CA LEU A 28 6.110 -5.210 0.553 1.00 0.00 C ATOM 414 C LEU A 28 6.988 -6.064 -0.378 1.00 0.00 C ATOM 415 O LEU A 28 6.606 -7.177 -0.747 1.00 0.00 O ATOM 416 CB LEU A 28 5.359 -4.125 -0.243 1.00 0.00 C ATOM 417 CG LEU A 28 4.010 -3.727 0.379 1.00 0.00 C ATOM 418 CD1 LEU A 28 3.467 -2.468 -0.294 1.00 0.00 C ATOM 419 CD2 LEU A 28 2.976 -4.837 0.201 1.00 0.00 C ATOM 0 H LEU A 28 6.770 -3.556 1.655 1.00 0.00 H new ATOM 0 HA LEU A 28 5.399 -5.900 1.007 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.990 -3.239 -0.318 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.190 -4.483 -1.258 1.00 0.00 H new ATOM 0 HG LEU A 28 4.181 -3.549 1.441 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.512 -2.198 0.156 1.00 0.00 H new ATOM 0 HD12 LEU A 28 4.175 -1.650 -0.161 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.326 -2.656 -1.358 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.031 -4.530 0.650 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.827 -5.029 -0.862 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.330 -5.746 0.688 1.00 0.00 H new ATOM 431 N ARG A 29 8.184 -5.567 -0.720 1.00 0.00 N ATOM 432 CA ARG A 29 9.218 -6.305 -1.469 1.00 0.00 C ATOM 433 C ARG A 29 9.675 -7.555 -0.707 1.00 0.00 C ATOM 434 O ARG A 29 9.617 -8.657 -1.253 1.00 0.00 O ATOM 435 CB ARG A 29 10.391 -5.361 -1.784 1.00 0.00 C ATOM 436 CG ARG A 29 10.031 -4.327 -2.870 1.00 0.00 C ATOM 437 CD ARG A 29 10.907 -3.070 -2.808 1.00 0.00 C ATOM 438 NE ARG A 29 12.348 -3.371 -2.927 1.00 0.00 N ATOM 439 CZ ARG A 29 13.349 -2.536 -2.711 1.00 0.00 C ATOM 440 NH1 ARG A 29 13.152 -1.282 -2.416 1.00 0.00 N ATOM 441 NH2 ARG A 29 14.582 -2.948 -2.789 1.00 0.00 N ATOM 0 H ARG A 29 8.469 -4.618 -0.479 1.00 0.00 H new ATOM 0 HA ARG A 29 8.795 -6.657 -2.410 1.00 0.00 H new ATOM 0 HB2 ARG A 29 10.691 -4.841 -0.874 1.00 0.00 H new ATOM 0 HB3 ARG A 29 11.249 -5.947 -2.113 1.00 0.00 H new ATOM 0 HG2 ARG A 29 10.134 -4.788 -3.852 1.00 0.00 H new ATOM 0 HG3 ARG A 29 8.985 -4.041 -2.760 1.00 0.00 H new ATOM 0 HD2 ARG A 29 10.615 -2.389 -3.608 1.00 0.00 H new ATOM 0 HD3 ARG A 29 10.725 -2.552 -1.866 1.00 0.00 H new ATOM 0 HE ARG A 29 12.596 -4.321 -3.204 1.00 0.00 H new ATOM 0 HH11 ARG A 29 12.202 -0.918 -2.346 1.00 0.00 H new ATOM 0 HH12 ARG A 29 13.948 -0.665 -2.255 1.00 0.00 H new ATOM 0 HH21 ARG A 29 14.781 -3.922 -3.018 1.00 0.00 H new ATOM 0 HH22 ARG A 29 15.349 -2.297 -2.621 1.00 0.00 H new ATOM 455 N ALA A 30 10.076 -7.404 0.557 1.00 0.00 N ATOM 456 CA ALA A 30 10.501 -8.510 1.428 1.00 0.00 C ATOM 457 C ALA A 30 9.394 -9.565 1.679 1.00 0.00 C ATOM 458 O ALA A 30 9.682 -10.762 1.751 1.00 0.00 O ATOM 459 CB ALA A 30 11.015 -7.919 2.746 1.00 0.00 C ATOM 0 H ALA A 30 10.116 -6.494 1.016 1.00 0.00 H new ATOM 0 HA ALA A 30 11.296 -9.053 0.917 1.00 0.00 H new ATOM 0 HB1 ALA A 30 11.335 -8.725 3.406 1.00 0.00 H new ATOM 0 HB2 ALA A 30 11.858 -7.259 2.544 1.00 0.00 H new ATOM 0 HB3 ALA A 30 10.217 -7.352 3.226 1.00 0.00 H new ATOM 465 N ALA A 31 8.131 -9.138 1.765 1.00 0.00 N ATOM 466 CA ALA A 31 6.941 -9.982 1.897 1.00 0.00 C ATOM 467 C ALA A 31 6.591 -10.785 0.621 1.00 0.00 C ATOM 468 O ALA A 31 5.708 -11.645 0.660 1.00 0.00 O ATOM 469 CB ALA A 31 5.767 -9.087 2.319 1.00 0.00 C ATOM 0 H ALA A 31 7.900 -8.145 1.743 1.00 0.00 H new ATOM 0 HA ALA A 31 7.152 -10.739 2.653 1.00 0.00 H new ATOM 0 HB1 ALA A 31 4.867 -9.693 2.424 1.00 0.00 H new ATOM 0 HB2 ALA A 31 5.997 -8.610 3.272 1.00 0.00 H new ATOM 0 HB3 ALA A 31 5.602 -8.321 1.561 1.00 0.00 H new ATOM 475 N GLY A 32 7.267 -10.527 -0.506 1.00 0.00 N ATOM 476 CA GLY A 32 7.061 -11.226 -1.779 1.00 0.00 C ATOM 477 C GLY A 32 5.963 -10.628 -2.669 1.00 0.00 C ATOM 478 O GLY A 32 5.524 -11.292 -3.611 1.00 0.00 O ATOM 0 H GLY A 32 7.990 -9.809 -0.558 1.00 0.00 H new ATOM 0 HA2 GLY A 32 7.999 -11.226 -2.334 1.00 0.00 H new ATOM 0 HA3 GLY A 32 6.814 -12.267 -1.570 1.00 0.00 H new ATOM 482 N PHE A 33 5.521 -9.393 -2.398 1.00 0.00 N ATOM 483 CA PHE A 33 4.485 -8.681 -3.160 1.00 0.00 C ATOM 484 C PHE A 33 4.956 -7.282 -3.629 1.00 0.00 C ATOM 485 O PHE A 33 4.348 -6.264 -3.275 1.00 0.00 O ATOM 486 CB PHE A 33 3.187 -8.626 -2.332 1.00 0.00 C ATOM 487 CG PHE A 33 2.670 -9.961 -1.822 1.00 0.00 C ATOM 488 CD1 PHE A 33 2.074 -10.876 -2.712 1.00 0.00 C ATOM 489 CD2 PHE A 33 2.771 -10.284 -0.454 1.00 0.00 C ATOM 490 CE1 PHE A 33 1.589 -12.109 -2.237 1.00 0.00 C ATOM 491 CE2 PHE A 33 2.284 -11.516 0.020 1.00 0.00 C ATOM 492 CZ PHE A 33 1.694 -12.428 -0.871 1.00 0.00 C ATOM 0 H PHE A 33 5.885 -8.845 -1.619 1.00 0.00 H new ATOM 0 HA PHE A 33 4.282 -9.235 -4.077 1.00 0.00 H new ATOM 0 HB2 PHE A 33 3.352 -7.971 -1.477 1.00 0.00 H new ATOM 0 HB3 PHE A 33 2.409 -8.165 -2.941 1.00 0.00 H new ATOM 0 HD1 PHE A 33 1.989 -10.631 -3.760 1.00 0.00 H new ATOM 0 HD2 PHE A 33 3.224 -9.584 0.233 1.00 0.00 H new ATOM 0 HE1 PHE A 33 1.136 -12.811 -2.922 1.00 0.00 H new ATOM 0 HE2 PHE A 33 2.364 -11.761 1.069 1.00 0.00 H new ATOM 0 HZ PHE A 33 1.321 -13.374 -0.507 1.00 0.00 H new ATOM 502 N PRO A 34 6.020 -7.190 -4.459 1.00 0.00 N ATOM 503 CA PRO A 34 6.559 -5.911 -4.938 1.00 0.00 C ATOM 504 C PRO A 34 5.620 -5.180 -5.914 1.00 0.00 C ATOM 505 O PRO A 34 5.733 -3.964 -6.078 1.00 0.00 O ATOM 506 CB PRO A 34 7.889 -6.268 -5.610 1.00 0.00 C ATOM 507 CG PRO A 34 7.659 -7.689 -6.120 1.00 0.00 C ATOM 508 CD PRO A 34 6.787 -8.296 -5.024 1.00 0.00 C ATOM 0 HA PRO A 34 6.680 -5.213 -4.110 1.00 0.00 H new ATOM 0 HB2 PRO A 34 8.124 -5.582 -6.424 1.00 0.00 H new ATOM 0 HB3 PRO A 34 8.720 -6.224 -4.906 1.00 0.00 H new ATOM 0 HG2 PRO A 34 7.158 -7.697 -7.088 1.00 0.00 H new ATOM 0 HG3 PRO A 34 8.596 -8.233 -6.241 1.00 0.00 H new ATOM 0 HD2 PRO A 34 6.126 -9.061 -5.431 1.00 0.00 H new ATOM 0 HD3 PRO A 34 7.399 -8.776 -4.260 1.00 0.00 H new ATOM 516 N GLN A 35 4.666 -5.890 -6.532 1.00 0.00 N ATOM 517 CA GLN A 35 3.641 -5.306 -7.404 1.00 0.00 C ATOM 518 C GLN A 35 2.821 -4.234 -6.674 1.00 0.00 C ATOM 519 O GLN A 35 2.644 -3.140 -7.207 1.00 0.00 O ATOM 520 CB GLN A 35 2.748 -6.422 -7.973 1.00 0.00 C ATOM 521 CG GLN A 35 1.709 -5.883 -8.971 1.00 0.00 C ATOM 522 CD GLN A 35 0.936 -7.010 -9.651 1.00 0.00 C ATOM 523 OE1 GLN A 35 1.298 -7.501 -10.713 1.00 0.00 O ATOM 524 NE2 GLN A 35 -0.154 -7.473 -9.073 1.00 0.00 N ATOM 0 H GLN A 35 4.585 -6.902 -6.438 1.00 0.00 H new ATOM 0 HA GLN A 35 4.135 -4.802 -8.235 1.00 0.00 H new ATOM 0 HB2 GLN A 35 3.371 -7.167 -8.467 1.00 0.00 H new ATOM 0 HB3 GLN A 35 2.235 -6.927 -7.155 1.00 0.00 H new ATOM 0 HG2 GLN A 35 1.012 -5.227 -8.450 1.00 0.00 H new ATOM 0 HG3 GLN A 35 2.211 -5.279 -9.727 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -0.470 -7.076 -8.188 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -0.682 -8.229 -9.510 1.00 0.00 H new ATOM 533 N TYR A 36 2.363 -4.500 -5.444 1.00 0.00 N ATOM 534 CA TYR A 36 1.605 -3.515 -4.666 1.00 0.00 C ATOM 535 C TYR A 36 2.398 -2.220 -4.443 1.00 0.00 C ATOM 536 O TYR A 36 1.839 -1.146 -4.625 1.00 0.00 O ATOM 537 CB TYR A 36 1.132 -4.099 -3.326 1.00 0.00 C ATOM 538 CG TYR A 36 0.171 -5.276 -3.413 1.00 0.00 C ATOM 539 CD1 TYR A 36 -0.950 -5.235 -4.269 1.00 0.00 C ATOM 540 CD2 TYR A 36 0.382 -6.406 -2.601 1.00 0.00 C ATOM 541 CE1 TYR A 36 -1.829 -6.333 -4.342 1.00 0.00 C ATOM 542 CE2 TYR A 36 -0.491 -7.509 -2.673 1.00 0.00 C ATOM 543 CZ TYR A 36 -1.597 -7.479 -3.548 1.00 0.00 C ATOM 544 OH TYR A 36 -2.430 -8.553 -3.623 1.00 0.00 O ATOM 0 H TYR A 36 2.505 -5.390 -4.967 1.00 0.00 H new ATOM 0 HA TYR A 36 0.724 -3.262 -5.257 1.00 0.00 H new ATOM 0 HB2 TYR A 36 2.009 -4.413 -2.759 1.00 0.00 H new ATOM 0 HB3 TYR A 36 0.651 -3.304 -2.756 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -1.135 -4.358 -4.871 1.00 0.00 H new ATOM 0 HD2 TYR A 36 1.219 -6.428 -1.918 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -2.681 -6.299 -5.005 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -0.313 -8.379 -2.058 1.00 0.00 H new ATOM 0 HH TYR A 36 -2.120 -9.251 -3.009 1.00 0.00 H new ATOM 554 N ALA A 37 3.701 -2.287 -4.143 1.00 0.00 N ATOM 555 CA ALA A 37 4.538 -1.092 -3.981 1.00 0.00 C ATOM 556 C ALA A 37 4.572 -0.201 -5.247 1.00 0.00 C ATOM 557 O ALA A 37 4.551 1.027 -5.137 1.00 0.00 O ATOM 558 CB ALA A 37 5.943 -1.520 -3.539 1.00 0.00 C ATOM 0 H ALA A 37 4.202 -3.165 -4.007 1.00 0.00 H new ATOM 0 HA ALA A 37 4.093 -0.466 -3.207 1.00 0.00 H new ATOM 0 HB1 ALA A 37 6.571 -0.637 -3.417 1.00 0.00 H new ATOM 0 HB2 ALA A 37 5.879 -2.054 -2.591 1.00 0.00 H new ATOM 0 HB3 ALA A 37 6.379 -2.173 -4.295 1.00 0.00 H new ATOM 564 N GLN A 38 4.558 -0.794 -6.451 1.00 0.00 N ATOM 565 CA GLN A 38 4.458 -0.065 -7.727 1.00 0.00 C ATOM 566 C GLN A 38 3.100 0.638 -7.933 1.00 0.00 C ATOM 567 O GLN A 38 3.055 1.689 -8.578 1.00 0.00 O ATOM 568 CB GLN A 38 4.741 -1.017 -8.905 1.00 0.00 C ATOM 569 CG GLN A 38 6.221 -1.417 -9.025 1.00 0.00 C ATOM 570 CD GLN A 38 7.094 -0.265 -9.527 1.00 0.00 C ATOM 571 OE1 GLN A 38 6.910 0.267 -10.615 1.00 0.00 O ATOM 572 NE2 GLN A 38 8.080 0.170 -8.770 1.00 0.00 N ATOM 0 H GLN A 38 4.616 -1.806 -6.568 1.00 0.00 H new ATOM 0 HA GLN A 38 5.211 0.722 -7.689 1.00 0.00 H new ATOM 0 HB2 GLN A 38 4.137 -1.917 -8.788 1.00 0.00 H new ATOM 0 HB3 GLN A 38 4.425 -0.539 -9.832 1.00 0.00 H new ATOM 0 HG2 GLN A 38 6.585 -1.749 -8.053 1.00 0.00 H new ATOM 0 HG3 GLN A 38 6.313 -2.263 -9.706 1.00 0.00 H new ATOM 0 HE21 GLN A 38 8.252 -0.258 -7.860 1.00 0.00 H new ATOM 0 HE22 GLN A 38 8.672 0.935 -9.093 1.00 0.00 H new ATOM 581 N LEU A 39 2.000 0.120 -7.368 1.00 0.00 N ATOM 582 CA LEU A 39 0.668 0.746 -7.446 1.00 0.00 C ATOM 583 C LEU A 39 0.584 2.102 -6.710 1.00 0.00 C ATOM 584 O LEU A 39 -0.319 2.887 -7.008 1.00 0.00 O ATOM 585 CB LEU A 39 -0.426 -0.230 -6.945 1.00 0.00 C ATOM 586 CG LEU A 39 -1.045 -1.138 -8.027 1.00 0.00 C ATOM 587 CD1 LEU A 39 -0.081 -2.172 -8.602 1.00 0.00 C ATOM 588 CD2 LEU A 39 -2.223 -1.913 -7.434 1.00 0.00 C ATOM 0 H LEU A 39 2.008 -0.752 -6.839 1.00 0.00 H new ATOM 0 HA LEU A 39 0.491 0.965 -8.499 1.00 0.00 H new ATOM 0 HB2 LEU A 39 0.002 -0.861 -6.166 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -1.224 0.351 -6.482 1.00 0.00 H new ATOM 0 HG LEU A 39 -1.342 -0.466 -8.832 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -0.595 -2.769 -9.355 1.00 0.00 H new ATOM 0 HD12 LEU A 39 0.768 -1.663 -9.059 1.00 0.00 H new ATOM 0 HD13 LEU A 39 0.273 -2.823 -7.803 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -2.659 -2.554 -8.200 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -1.874 -2.526 -6.603 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -2.976 -1.212 -7.076 1.00 0.00 H new ATOM 600 N TYR A 40 1.509 2.418 -5.793 1.00 0.00 N ATOM 601 CA TYR A 40 1.539 3.701 -5.067 1.00 0.00 C ATOM 602 C TYR A 40 1.760 4.898 -6.003 1.00 0.00 C ATOM 603 O TYR A 40 1.048 5.901 -5.920 1.00 0.00 O ATOM 604 CB TYR A 40 2.630 3.673 -3.981 1.00 0.00 C ATOM 605 CG TYR A 40 2.624 4.844 -3.007 1.00 0.00 C ATOM 606 CD1 TYR A 40 1.430 5.247 -2.370 1.00 0.00 C ATOM 607 CD2 TYR A 40 3.834 5.492 -2.688 1.00 0.00 C ATOM 608 CE1 TYR A 40 1.445 6.298 -1.431 1.00 0.00 C ATOM 609 CE2 TYR A 40 3.856 6.538 -1.745 1.00 0.00 C ATOM 610 CZ TYR A 40 2.658 6.944 -1.113 1.00 0.00 C ATOM 611 OH TYR A 40 2.666 7.948 -0.193 1.00 0.00 O ATOM 0 H TYR A 40 2.265 1.786 -5.530 1.00 0.00 H new ATOM 0 HA TYR A 40 0.562 3.829 -4.601 1.00 0.00 H new ATOM 0 HB2 TYR A 40 2.525 2.750 -3.411 1.00 0.00 H new ATOM 0 HB3 TYR A 40 3.603 3.637 -4.471 1.00 0.00 H new ATOM 0 HD1 TYR A 40 0.501 4.748 -2.603 1.00 0.00 H new ATOM 0 HD2 TYR A 40 4.750 5.185 -3.170 1.00 0.00 H new ATOM 0 HE1 TYR A 40 0.527 6.609 -0.955 1.00 0.00 H new ATOM 0 HE2 TYR A 40 4.787 7.030 -1.505 1.00 0.00 H new ATOM 0 HH TYR A 40 3.579 8.287 -0.087 1.00 0.00 H new ATOM 621 N GLU A 41 2.709 4.778 -6.937 1.00 0.00 N ATOM 622 CA GLU A 41 3.034 5.808 -7.939 1.00 0.00 C ATOM 623 C GLU A 41 1.911 6.033 -8.974 1.00 0.00 C ATOM 624 O GLU A 41 1.908 7.045 -9.677 1.00 0.00 O ATOM 625 CB GLU A 41 4.338 5.435 -8.664 1.00 0.00 C ATOM 626 CG GLU A 41 5.551 5.394 -7.723 1.00 0.00 C ATOM 627 CD GLU A 41 6.850 5.140 -8.510 1.00 0.00 C ATOM 628 OE1 GLU A 41 7.431 6.107 -9.061 1.00 0.00 O ATOM 629 OE2 GLU A 41 7.310 3.973 -8.576 1.00 0.00 O ATOM 0 H GLU A 41 3.289 3.943 -7.022 1.00 0.00 H new ATOM 0 HA GLU A 41 3.152 6.745 -7.395 1.00 0.00 H new ATOM 0 HB2 GLU A 41 4.219 4.461 -9.138 1.00 0.00 H new ATOM 0 HB3 GLU A 41 4.525 6.156 -9.460 1.00 0.00 H new ATOM 0 HG2 GLU A 41 5.628 6.337 -7.181 1.00 0.00 H new ATOM 0 HG3 GLU A 41 5.413 4.609 -6.979 1.00 0.00 H new ATOM 636 N ASP A 42 0.940 5.118 -9.050 1.00 0.00 N ATOM 637 CA ASP A 42 -0.263 5.197 -9.895 1.00 0.00 C ATOM 638 C ASP A 42 -1.544 5.501 -9.080 1.00 0.00 C ATOM 639 O ASP A 42 -2.648 5.443 -9.621 1.00 0.00 O ATOM 640 CB ASP A 42 -0.372 3.890 -10.703 1.00 0.00 C ATOM 641 CG ASP A 42 -1.253 4.021 -11.963 1.00 0.00 C ATOM 642 OD1 ASP A 42 -1.090 5.005 -12.727 1.00 0.00 O ATOM 643 OD2 ASP A 42 -2.064 3.104 -12.240 1.00 0.00 O ATOM 0 H ASP A 42 0.970 4.260 -8.499 1.00 0.00 H new ATOM 0 HA ASP A 42 -0.167 6.038 -10.581 1.00 0.00 H new ATOM 0 HB2 ASP A 42 0.627 3.570 -10.999 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -0.781 3.108 -10.062 1.00 0.00 H new ATOM 648 N SER A 43 -1.396 5.795 -7.776 1.00 0.00 N ATOM 649 CA SER A 43 -2.435 5.975 -6.740 1.00 0.00 C ATOM 650 C SER A 43 -3.497 4.856 -6.648 1.00 0.00 C ATOM 651 O SER A 43 -4.592 5.056 -6.118 1.00 0.00 O ATOM 652 CB SER A 43 -3.024 7.399 -6.757 1.00 0.00 C ATOM 653 OG SER A 43 -3.799 7.677 -7.913 1.00 0.00 O ATOM 0 H SER A 43 -0.464 5.925 -7.383 1.00 0.00 H new ATOM 0 HA SER A 43 -1.904 5.862 -5.795 1.00 0.00 H new ATOM 0 HB2 SER A 43 -3.644 7.538 -5.871 1.00 0.00 H new ATOM 0 HB3 SER A 43 -2.210 8.121 -6.693 1.00 0.00 H new ATOM 0 HG SER A 43 -3.641 6.983 -8.587 1.00 0.00 H new ATOM 659 N GLN A 44 -3.161 3.649 -7.115 1.00 0.00 N ATOM 660 CA GLN A 44 -4.010 2.448 -7.125 1.00 0.00 C ATOM 661 C GLN A 44 -4.007 1.657 -5.798 1.00 0.00 C ATOM 662 O GLN A 44 -4.572 0.570 -5.743 1.00 0.00 O ATOM 663 CB GLN A 44 -3.569 1.535 -8.288 1.00 0.00 C ATOM 664 CG GLN A 44 -3.880 2.057 -9.697 1.00 0.00 C ATOM 665 CD GLN A 44 -5.344 1.924 -10.126 1.00 0.00 C ATOM 666 OE1 GLN A 44 -6.280 1.911 -9.336 1.00 0.00 O ATOM 667 NE2 GLN A 44 -5.601 1.805 -11.412 1.00 0.00 N ATOM 0 H GLN A 44 -2.241 3.472 -7.518 1.00 0.00 H new ATOM 0 HA GLN A 44 -5.037 2.789 -7.258 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -2.494 1.371 -8.210 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -4.049 0.564 -8.166 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -3.595 3.108 -9.750 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -3.257 1.521 -10.413 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -4.837 1.813 -12.088 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -6.564 1.705 -11.732 1.00 0.00 H new ATOM 676 N PHE A 45 -3.377 2.145 -4.722 1.00 0.00 N ATOM 677 CA PHE A 45 -3.345 1.470 -3.409 1.00 0.00 C ATOM 678 C PHE A 45 -4.730 1.057 -2.844 1.00 0.00 C ATOM 679 O PHE A 45 -4.894 -0.119 -2.494 1.00 0.00 O ATOM 680 CB PHE A 45 -2.533 2.301 -2.396 1.00 0.00 C ATOM 681 CG PHE A 45 -1.247 1.633 -1.952 1.00 0.00 C ATOM 682 CD1 PHE A 45 -0.220 1.420 -2.886 1.00 0.00 C ATOM 683 CD2 PHE A 45 -1.061 1.239 -0.613 1.00 0.00 C ATOM 684 CE1 PHE A 45 0.990 0.837 -2.481 1.00 0.00 C ATOM 685 CE2 PHE A 45 0.154 0.647 -0.218 1.00 0.00 C ATOM 686 CZ PHE A 45 1.179 0.439 -1.151 1.00 0.00 C ATOM 0 H PHE A 45 -2.868 3.029 -4.734 1.00 0.00 H new ATOM 0 HA PHE A 45 -2.840 0.519 -3.581 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -2.295 3.268 -2.840 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -3.152 2.496 -1.520 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -0.362 1.706 -3.918 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -1.849 1.391 0.110 1.00 0.00 H new ATOM 0 HE1 PHE A 45 1.783 0.694 -3.201 1.00 0.00 H new ATOM 0 HE2 PHE A 45 0.297 0.351 0.811 1.00 0.00 H new ATOM 0 HZ PHE A 45 2.106 -0.024 -0.847 1.00 0.00 H new ATOM 696 N PRO A 46 -5.735 1.957 -2.743 1.00 0.00 N ATOM 697 CA PRO A 46 -7.068 1.618 -2.233 1.00 0.00 C ATOM 698 C PRO A 46 -7.930 0.877 -3.281 1.00 0.00 C ATOM 699 O PRO A 46 -8.786 1.472 -3.940 1.00 0.00 O ATOM 700 CB PRO A 46 -7.665 2.957 -1.778 1.00 0.00 C ATOM 701 CG PRO A 46 -7.033 3.969 -2.731 1.00 0.00 C ATOM 702 CD PRO A 46 -5.636 3.396 -2.963 1.00 0.00 C ATOM 0 HA PRO A 46 -7.025 0.910 -1.406 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -8.752 2.958 -1.854 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -7.418 3.175 -0.739 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -7.595 4.053 -3.661 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -6.993 4.966 -2.292 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -5.292 3.611 -3.975 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -4.915 3.844 -2.279 1.00 0.00 H new ATOM 710 N ILE A 47 -7.726 -0.440 -3.418 1.00 0.00 N ATOM 711 CA ILE A 47 -8.474 -1.347 -4.319 1.00 0.00 C ATOM 712 C ILE A 47 -9.017 -2.580 -3.576 1.00 0.00 C ATOM 713 O ILE A 47 -8.636 -3.719 -3.846 1.00 0.00 O ATOM 714 CB ILE A 47 -7.661 -1.716 -5.586 1.00 0.00 C ATOM 715 CG1 ILE A 47 -6.257 -2.285 -5.261 1.00 0.00 C ATOM 716 CG2 ILE A 47 -7.606 -0.497 -6.526 1.00 0.00 C ATOM 717 CD1 ILE A 47 -5.560 -2.926 -6.467 1.00 0.00 C ATOM 0 H ILE A 47 -7.007 -0.929 -2.885 1.00 0.00 H new ATOM 0 HA ILE A 47 -9.346 -0.796 -4.672 1.00 0.00 H new ATOM 0 HB ILE A 47 -8.174 -2.530 -6.098 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -5.630 -1.482 -4.874 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -6.350 -3.028 -4.469 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -7.035 -0.752 -7.419 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -8.619 -0.212 -6.812 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -7.125 0.336 -6.013 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -4.583 -3.302 -6.165 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -6.166 -3.751 -6.842 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -5.435 -2.181 -7.253 1.00 0.00 H new ATOM 729 N ASN A 48 -9.941 -2.348 -2.638 1.00 0.00 N ATOM 730 CA ASN A 48 -10.576 -3.361 -1.782 1.00 0.00 C ATOM 731 C ASN A 48 -9.543 -4.272 -1.078 1.00 0.00 C ATOM 732 O ASN A 48 -9.406 -5.454 -1.403 1.00 0.00 O ATOM 733 CB ASN A 48 -11.628 -4.147 -2.596 1.00 0.00 C ATOM 734 CG ASN A 48 -12.658 -3.268 -3.288 1.00 0.00 C ATOM 735 OD1 ASN A 48 -13.233 -2.357 -2.709 1.00 0.00 O ATOM 736 ND2 ASN A 48 -12.925 -3.507 -4.555 1.00 0.00 N ATOM 0 H ASN A 48 -10.284 -1.407 -2.444 1.00 0.00 H new ATOM 0 HA ASN A 48 -11.096 -2.853 -0.970 1.00 0.00 H new ATOM 0 HB2 ASN A 48 -11.116 -4.749 -3.347 1.00 0.00 H new ATOM 0 HB3 ASN A 48 -12.144 -4.839 -1.931 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -13.609 -2.934 -5.049 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -12.448 -4.266 -5.042 1.00 0.00 H new ATOM 743 N ILE A 49 -8.822 -3.727 -0.089 1.00 0.00 N ATOM 744 CA ILE A 49 -7.772 -4.443 0.670 1.00 0.00 C ATOM 745 C ILE A 49 -8.292 -5.776 1.240 1.00 0.00 C ATOM 746 O ILE A 49 -7.625 -6.805 1.131 1.00 0.00 O ATOM 747 CB ILE A 49 -7.155 -3.531 1.760 1.00 0.00 C ATOM 748 CG1 ILE A 49 -6.381 -2.371 1.089 1.00 0.00 C ATOM 749 CG2 ILE A 49 -6.210 -4.329 2.682 1.00 0.00 C ATOM 750 CD1 ILE A 49 -5.913 -1.278 2.057 1.00 0.00 C ATOM 0 H ILE A 49 -8.949 -2.762 0.216 1.00 0.00 H new ATOM 0 HA ILE A 49 -6.970 -4.699 -0.023 1.00 0.00 H new ATOM 0 HB ILE A 49 -7.963 -3.128 2.370 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -5.512 -2.780 0.575 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -7.017 -1.918 0.329 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -5.791 -3.664 3.437 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -6.768 -5.128 3.171 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -5.402 -4.760 2.090 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -5.380 -0.505 1.503 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -6.777 -0.837 2.554 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -5.248 -1.713 2.803 1.00 0.00 H new ATOM 762 N VAL A 50 -9.512 -5.778 1.786 1.00 0.00 N ATOM 763 CA VAL A 50 -10.187 -6.977 2.317 1.00 0.00 C ATOM 764 C VAL A 50 -10.346 -8.066 1.242 1.00 0.00 C ATOM 765 O VAL A 50 -10.087 -9.237 1.512 1.00 0.00 O ATOM 766 CB VAL A 50 -11.549 -6.616 2.948 1.00 0.00 C ATOM 767 CG1 VAL A 50 -12.194 -7.826 3.635 1.00 0.00 C ATOM 768 CG2 VAL A 50 -11.405 -5.514 4.009 1.00 0.00 C ATOM 0 H VAL A 50 -10.073 -4.931 1.875 1.00 0.00 H new ATOM 0 HA VAL A 50 -9.550 -7.386 3.101 1.00 0.00 H new ATOM 0 HB VAL A 50 -12.175 -6.271 2.125 1.00 0.00 H new ATOM 0 HG11 VAL A 50 -13.151 -7.532 4.067 1.00 0.00 H new ATOM 0 HG12 VAL A 50 -12.354 -8.617 2.903 1.00 0.00 H new ATOM 0 HG13 VAL A 50 -11.536 -8.190 4.424 1.00 0.00 H new ATOM 0 HG21 VAL A 50 -12.383 -5.286 4.432 1.00 0.00 H new ATOM 0 HG22 VAL A 50 -10.739 -5.856 4.801 1.00 0.00 H new ATOM 0 HG23 VAL A 50 -10.991 -4.617 3.548 1.00 0.00 H new ATOM 969 N LEU A 63 1.730 -13.822 6.246 1.00 0.00 N ATOM 970 CA LEU A 63 2.162 -12.481 5.812 1.00 0.00 C ATOM 971 C LEU A 63 1.000 -11.619 5.282 1.00 0.00 C ATOM 972 O LEU A 63 1.107 -10.394 5.235 1.00 0.00 O ATOM 973 CB LEU A 63 3.258 -12.616 4.732 1.00 0.00 C ATOM 974 CG LEU A 63 4.689 -12.606 5.295 1.00 0.00 C ATOM 975 CD1 LEU A 63 5.677 -13.039 4.212 1.00 0.00 C ATOM 976 CD2 LEU A 63 5.094 -11.206 5.764 1.00 0.00 C ATOM 0 HA LEU A 63 2.557 -11.968 6.689 1.00 0.00 H new ATOM 0 HB2 LEU A 63 3.101 -13.544 4.182 1.00 0.00 H new ATOM 0 HB3 LEU A 63 3.153 -11.800 4.017 1.00 0.00 H new ATOM 0 HG LEU A 63 4.711 -13.293 6.141 1.00 0.00 H new ATOM 0 HD11 LEU A 63 6.689 -13.030 4.618 1.00 0.00 H new ATOM 0 HD12 LEU A 63 5.430 -14.046 3.876 1.00 0.00 H new ATOM 0 HD13 LEU A 63 5.618 -12.350 3.369 1.00 0.00 H new ATOM 0 HD21 LEU A 63 6.111 -11.234 6.156 1.00 0.00 H new ATOM 0 HD22 LEU A 63 5.048 -10.513 4.924 1.00 0.00 H new ATOM 0 HD23 LEU A 63 4.412 -10.873 6.546 1.00 0.00 H new ATOM 988 N VAL A 64 -0.121 -12.233 4.901 1.00 0.00 N ATOM 989 CA VAL A 64 -1.277 -11.553 4.289 1.00 0.00 C ATOM 990 C VAL A 64 -2.184 -10.877 5.342 1.00 0.00 C ATOM 991 O VAL A 64 -2.960 -9.980 5.017 1.00 0.00 O ATOM 992 CB VAL A 64 -2.015 -12.533 3.351 1.00 0.00 C ATOM 993 CG1 VAL A 64 -3.183 -11.889 2.613 1.00 0.00 C ATOM 994 CG2 VAL A 64 -1.061 -13.071 2.269 1.00 0.00 C ATOM 0 H VAL A 64 -0.259 -13.238 5.009 1.00 0.00 H new ATOM 0 HA VAL A 64 -0.924 -10.725 3.674 1.00 0.00 H new ATOM 0 HB VAL A 64 -2.386 -13.326 4.000 1.00 0.00 H new ATOM 0 HG11 VAL A 64 -3.660 -12.629 1.970 1.00 0.00 H new ATOM 0 HG12 VAL A 64 -3.908 -11.515 3.336 1.00 0.00 H new ATOM 0 HG13 VAL A 64 -2.817 -11.062 2.004 1.00 0.00 H new ATOM 0 HG21 VAL A 64 -1.600 -13.760 1.618 1.00 0.00 H new ATOM 0 HG22 VAL A 64 -0.675 -12.240 1.678 1.00 0.00 H new ATOM 0 HG23 VAL A 64 -0.231 -13.595 2.743 1.00 0.00 H new ATOM 1004 N GLU A 65 -2.025 -11.209 6.628 1.00 0.00 N ATOM 1005 CA GLU A 65 -2.529 -10.412 7.760 1.00 0.00 C ATOM 1006 C GLU A 65 -1.822 -9.039 7.888 1.00 0.00 C ATOM 1007 O GLU A 65 -2.488 -8.018 7.693 1.00 0.00 O ATOM 1008 CB GLU A 65 -2.476 -11.228 9.068 1.00 0.00 C ATOM 1009 CG GLU A 65 -3.720 -12.100 9.285 1.00 0.00 C ATOM 1010 CD GLU A 65 -4.941 -11.249 9.678 1.00 0.00 C ATOM 1011 OE1 GLU A 65 -5.669 -10.778 8.771 1.00 0.00 O ATOM 1012 OE2 GLU A 65 -5.175 -11.037 10.895 1.00 0.00 O ATOM 0 H GLU A 65 -1.534 -12.054 6.920 1.00 0.00 H new ATOM 0 HA GLU A 65 -3.575 -10.181 7.556 1.00 0.00 H new ATOM 0 HB2 GLU A 65 -1.591 -11.864 9.056 1.00 0.00 H new ATOM 0 HB3 GLU A 65 -2.367 -10.545 9.911 1.00 0.00 H new ATOM 0 HG2 GLU A 65 -3.940 -12.656 8.373 1.00 0.00 H new ATOM 0 HG3 GLU A 65 -3.520 -12.834 10.065 1.00 0.00 H new ATOM 1019 N PRO A 66 -0.501 -8.952 8.175 1.00 0.00 N ATOM 1020 CA PRO A 66 0.207 -7.671 8.302 1.00 0.00 C ATOM 1021 C PRO A 66 0.293 -6.864 6.993 1.00 0.00 C ATOM 1022 O PRO A 66 0.470 -5.644 7.046 1.00 0.00 O ATOM 1023 CB PRO A 66 1.592 -8.009 8.866 1.00 0.00 C ATOM 1024 CG PRO A 66 1.809 -9.460 8.453 1.00 0.00 C ATOM 1025 CD PRO A 66 0.402 -10.046 8.500 1.00 0.00 C ATOM 0 HA PRO A 66 -0.349 -7.008 8.965 1.00 0.00 H new ATOM 0 HB2 PRO A 66 2.362 -7.356 8.454 1.00 0.00 H new ATOM 0 HB3 PRO A 66 1.622 -7.893 9.949 1.00 0.00 H new ATOM 0 HG2 PRO A 66 2.244 -9.535 7.456 1.00 0.00 H new ATOM 0 HG3 PRO A 66 2.484 -9.977 9.135 1.00 0.00 H new ATOM 0 HD2 PRO A 66 0.296 -10.864 7.787 1.00 0.00 H new ATOM 0 HD3 PRO A 66 0.182 -10.453 9.487 1.00 0.00 H new ATOM 1033 N LEU A 67 0.073 -7.489 5.830 1.00 0.00 N ATOM 1034 CA LEU A 67 -0.141 -6.802 4.548 1.00 0.00 C ATOM 1035 C LEU A 67 -1.239 -5.730 4.653 1.00 0.00 C ATOM 1036 O LEU A 67 -1.060 -4.612 4.173 1.00 0.00 O ATOM 1037 CB LEU A 67 -0.472 -7.857 3.473 1.00 0.00 C ATOM 1038 CG LEU A 67 -0.779 -7.299 2.072 1.00 0.00 C ATOM 1039 CD1 LEU A 67 0.427 -6.605 1.453 1.00 0.00 C ATOM 1040 CD2 LEU A 67 -1.208 -8.429 1.136 1.00 0.00 C ATOM 0 H LEU A 67 0.038 -8.505 5.751 1.00 0.00 H new ATOM 0 HA LEU A 67 0.769 -6.274 4.265 1.00 0.00 H new ATOM 0 HB2 LEU A 67 0.368 -8.547 3.395 1.00 0.00 H new ATOM 0 HB3 LEU A 67 -1.331 -8.438 3.810 1.00 0.00 H new ATOM 0 HG LEU A 67 -1.581 -6.570 2.194 1.00 0.00 H new ATOM 0 HD11 LEU A 67 0.162 -6.228 0.465 1.00 0.00 H new ATOM 0 HD12 LEU A 67 0.735 -5.774 2.088 1.00 0.00 H new ATOM 0 HD13 LEU A 67 1.249 -7.316 1.362 1.00 0.00 H new ATOM 0 HD21 LEU A 67 -1.422 -8.021 0.148 1.00 0.00 H new ATOM 0 HD22 LEU A 67 -0.405 -9.163 1.060 1.00 0.00 H new ATOM 0 HD23 LEU A 67 -2.102 -8.910 1.532 1.00 0.00 H new ATOM 1052 N CYS A 68 -2.348 -6.041 5.332 1.00 0.00 N ATOM 1053 CA CYS A 68 -3.464 -5.119 5.553 1.00 0.00 C ATOM 1054 C CYS A 68 -3.020 -3.809 6.227 1.00 0.00 C ATOM 1055 O CYS A 68 -3.460 -2.729 5.834 1.00 0.00 O ATOM 1056 CB CYS A 68 -4.524 -5.843 6.395 1.00 0.00 C ATOM 1057 SG CYS A 68 -6.109 -4.956 6.324 1.00 0.00 S ATOM 0 H CYS A 68 -2.497 -6.959 5.751 1.00 0.00 H new ATOM 0 HA CYS A 68 -3.880 -4.830 4.588 1.00 0.00 H new ATOM 0 HB2 CYS A 68 -4.654 -6.862 6.029 1.00 0.00 H new ATOM 0 HB3 CYS A 68 -4.188 -5.916 7.429 1.00 0.00 H new ATOM 0 HG CYS A 68 -6.991 -5.586 7.041 1.00 0.00 H new ATOM 1063 N ARG A 69 -2.127 -3.895 7.225 1.00 0.00 N ATOM 1064 CA ARG A 69 -1.562 -2.753 7.965 1.00 0.00 C ATOM 1065 C ARG A 69 -0.748 -1.842 7.047 1.00 0.00 C ATOM 1066 O ARG A 69 -1.005 -0.640 6.992 1.00 0.00 O ATOM 1067 CB ARG A 69 -0.707 -3.238 9.159 1.00 0.00 C ATOM 1068 CG ARG A 69 -1.415 -4.229 10.100 1.00 0.00 C ATOM 1069 CD ARG A 69 -2.592 -3.608 10.866 1.00 0.00 C ATOM 1070 NE ARG A 69 -3.453 -4.657 11.446 1.00 0.00 N ATOM 1071 CZ ARG A 69 -4.564 -5.159 10.935 1.00 0.00 C ATOM 1072 NH1 ARG A 69 -5.092 -4.700 9.836 1.00 0.00 N ATOM 1073 NH2 ARG A 69 -5.175 -6.146 11.522 1.00 0.00 N ATOM 0 H ARG A 69 -1.765 -4.791 7.551 1.00 0.00 H new ATOM 0 HA ARG A 69 -2.394 -2.169 8.357 1.00 0.00 H new ATOM 0 HB2 ARG A 69 0.197 -3.708 8.773 1.00 0.00 H new ATOM 0 HB3 ARG A 69 -0.392 -2.370 9.739 1.00 0.00 H new ATOM 0 HG2 ARG A 69 -1.777 -5.076 9.518 1.00 0.00 H new ATOM 0 HG3 ARG A 69 -0.691 -4.620 10.815 1.00 0.00 H new ATOM 0 HD2 ARG A 69 -2.215 -2.961 11.659 1.00 0.00 H new ATOM 0 HD3 ARG A 69 -3.178 -2.981 10.194 1.00 0.00 H new ATOM 0 HE ARG A 69 -3.157 -5.038 12.344 1.00 0.00 H new ATOM 0 HH11 ARG A 69 -4.647 -3.928 9.340 1.00 0.00 H new ATOM 0 HH12 ARG A 69 -5.951 -5.113 9.472 1.00 0.00 H new ATOM 0 HH21 ARG A 69 -4.797 -6.539 12.384 1.00 0.00 H new ATOM 0 HH22 ARG A 69 -6.032 -6.527 11.120 1.00 0.00 H new ATOM 1087 N ARG A 70 0.206 -2.405 6.293 1.00 0.00 N ATOM 1088 CA ARG A 70 1.057 -1.656 5.346 1.00 0.00 C ATOM 1089 C ARG A 70 0.256 -1.003 4.215 1.00 0.00 C ATOM 1090 O ARG A 70 0.492 0.166 3.905 1.00 0.00 O ATOM 1091 CB ARG A 70 2.171 -2.564 4.792 1.00 0.00 C ATOM 1092 CG ARG A 70 3.176 -3.075 5.841 1.00 0.00 C ATOM 1093 CD ARG A 70 3.678 -1.995 6.810 1.00 0.00 C ATOM 1094 NE ARG A 70 4.913 -2.414 7.501 1.00 0.00 N ATOM 1095 CZ ARG A 70 5.592 -1.724 8.400 1.00 0.00 C ATOM 1096 NH1 ARG A 70 5.203 -0.551 8.816 1.00 0.00 N ATOM 1097 NH2 ARG A 70 6.690 -2.204 8.906 1.00 0.00 N ATOM 0 H ARG A 70 0.414 -3.403 6.320 1.00 0.00 H new ATOM 0 HA ARG A 70 1.515 -0.839 5.903 1.00 0.00 H new ATOM 0 HB2 ARG A 70 1.710 -3.423 4.304 1.00 0.00 H new ATOM 0 HB3 ARG A 70 2.717 -2.016 4.024 1.00 0.00 H new ATOM 0 HG2 ARG A 70 2.709 -3.874 6.416 1.00 0.00 H new ATOM 0 HG3 ARG A 70 4.032 -3.511 5.326 1.00 0.00 H new ATOM 0 HD2 ARG A 70 3.863 -1.071 6.262 1.00 0.00 H new ATOM 0 HD3 ARG A 70 2.904 -1.779 7.547 1.00 0.00 H new ATOM 0 HE ARG A 70 5.281 -3.334 7.259 1.00 0.00 H new ATOM 0 HH11 ARG A 70 4.348 -0.136 8.446 1.00 0.00 H new ATOM 0 HH12 ARG A 70 5.754 -0.048 9.512 1.00 0.00 H new ATOM 0 HH21 ARG A 70 7.031 -3.118 8.609 1.00 0.00 H new ATOM 0 HH22 ARG A 70 7.210 -1.666 9.600 1.00 0.00 H new ATOM 1111 N LEU A 71 -0.720 -1.712 3.641 1.00 0.00 N ATOM 1112 CA LEU A 71 -1.638 -1.152 2.643 1.00 0.00 C ATOM 1113 C LEU A 71 -2.494 -0.006 3.223 1.00 0.00 C ATOM 1114 O LEU A 71 -2.542 1.081 2.646 1.00 0.00 O ATOM 1115 CB LEU A 71 -2.477 -2.268 1.991 1.00 0.00 C ATOM 1116 CG LEU A 71 -1.678 -3.300 1.161 1.00 0.00 C ATOM 1117 CD1 LEU A 71 -2.639 -4.324 0.556 1.00 0.00 C ATOM 1118 CD2 LEU A 71 -0.874 -2.684 0.016 1.00 0.00 C ATOM 0 H LEU A 71 -0.897 -2.693 3.855 1.00 0.00 H new ATOM 0 HA LEU A 71 -1.045 -0.697 1.850 1.00 0.00 H new ATOM 0 HB2 LEU A 71 -3.018 -2.798 2.775 1.00 0.00 H new ATOM 0 HB3 LEU A 71 -3.224 -1.807 1.345 1.00 0.00 H new ATOM 0 HG LEU A 71 -0.972 -3.757 1.854 1.00 0.00 H new ATOM 0 HD11 LEU A 71 -2.075 -5.051 -0.029 1.00 0.00 H new ATOM 0 HD12 LEU A 71 -3.174 -4.837 1.355 1.00 0.00 H new ATOM 0 HD13 LEU A 71 -3.354 -3.815 -0.090 1.00 0.00 H new ATOM 0 HD21 LEU A 71 -0.341 -3.470 -0.519 1.00 0.00 H new ATOM 0 HD22 LEU A 71 -1.550 -2.173 -0.669 1.00 0.00 H new ATOM 0 HD23 LEU A 71 -0.157 -1.969 0.419 1.00 0.00 H new ATOM 1130 N ASN A 72 -3.114 -0.198 4.394 1.00 0.00 N ATOM 1131 CA ASN A 72 -3.902 0.840 5.071 1.00 0.00 C ATOM 1132 C ASN A 72 -3.069 2.071 5.503 1.00 0.00 C ATOM 1133 O ASN A 72 -3.576 3.193 5.488 1.00 0.00 O ATOM 1134 CB ASN A 72 -4.628 0.206 6.268 1.00 0.00 C ATOM 1135 CG ASN A 72 -5.594 1.179 6.932 1.00 0.00 C ATOM 1136 OD1 ASN A 72 -6.504 1.708 6.310 1.00 0.00 O ATOM 1137 ND2 ASN A 72 -5.432 1.446 8.208 1.00 0.00 N ATOM 0 H ASN A 72 -3.083 -1.082 4.901 1.00 0.00 H new ATOM 0 HA ASN A 72 -4.625 1.229 4.354 1.00 0.00 H new ATOM 0 HB2 ASN A 72 -5.175 -0.676 5.934 1.00 0.00 H new ATOM 0 HB3 ASN A 72 -3.894 -0.132 7.000 1.00 0.00 H new ATOM 0 HD21 ASN A 72 -6.065 2.093 8.678 1.00 0.00 H new ATOM 0 HD22 ASN A 72 -4.674 1.006 8.729 1.00 0.00 H new ATOM 1144 N THR A 73 -1.787 1.887 5.844 1.00 0.00 N ATOM 1145 CA THR A 73 -0.856 2.982 6.186 1.00 0.00 C ATOM 1146 C THR A 73 -0.721 3.979 5.030 1.00 0.00 C ATOM 1147 O THR A 73 -0.896 5.183 5.224 1.00 0.00 O ATOM 1148 CB THR A 73 0.529 2.442 6.599 1.00 0.00 C ATOM 1149 OG1 THR A 73 0.413 1.633 7.752 1.00 0.00 O ATOM 1150 CG2 THR A 73 1.530 3.542 6.960 1.00 0.00 C ATOM 0 H THR A 73 -1.357 0.963 5.892 1.00 0.00 H new ATOM 0 HA THR A 73 -1.280 3.507 7.042 1.00 0.00 H new ATOM 0 HB THR A 73 0.890 1.892 5.730 1.00 0.00 H new ATOM 0 HG1 THR A 73 -0.084 0.818 7.531 1.00 0.00 H new ATOM 0 HG21 THR A 73 2.482 3.090 7.240 1.00 0.00 H new ATOM 0 HG22 THR A 73 1.678 4.196 6.100 1.00 0.00 H new ATOM 0 HG23 THR A 73 1.144 4.125 7.797 1.00 0.00 H new ATOM 1158 N LEU A 74 -0.451 3.493 3.812 1.00 0.00 N ATOM 1159 CA LEU A 74 -0.327 4.336 2.616 1.00 0.00 C ATOM 1160 C LEU A 74 -1.660 4.905 2.110 1.00 0.00 C ATOM 1161 O LEU A 74 -1.648 5.974 1.501 1.00 0.00 O ATOM 1162 CB LEU A 74 0.400 3.560 1.503 1.00 0.00 C ATOM 1163 CG LEU A 74 1.888 3.923 1.392 1.00 0.00 C ATOM 1164 CD1 LEU A 74 2.641 3.650 2.690 1.00 0.00 C ATOM 1165 CD2 LEU A 74 2.568 3.111 0.294 1.00 0.00 C ATOM 0 H LEU A 74 -0.312 2.500 3.628 1.00 0.00 H new ATOM 0 HA LEU A 74 0.263 5.205 2.908 1.00 0.00 H new ATOM 0 HB2 LEU A 74 0.306 2.491 1.692 1.00 0.00 H new ATOM 0 HB3 LEU A 74 -0.089 3.759 0.550 1.00 0.00 H new ATOM 0 HG LEU A 74 1.921 4.988 1.163 1.00 0.00 H new ATOM 0 HD11 LEU A 74 3.689 3.921 2.566 1.00 0.00 H new ATOM 0 HD12 LEU A 74 2.206 4.242 3.495 1.00 0.00 H new ATOM 0 HD13 LEU A 74 2.567 2.591 2.938 1.00 0.00 H new ATOM 0 HD21 LEU A 74 3.621 3.387 0.236 1.00 0.00 H new ATOM 0 HD22 LEU A 74 2.484 2.048 0.522 1.00 0.00 H new ATOM 0 HD23 LEU A 74 2.086 3.316 -0.662 1.00 0.00 H new ATOM 1177 N ASN A 75 -2.805 4.269 2.395 1.00 0.00 N ATOM 1178 CA ASN A 75 -4.123 4.824 2.051 1.00 0.00 C ATOM 1179 C ASN A 75 -4.353 6.223 2.658 1.00 0.00 C ATOM 1180 O ASN A 75 -4.939 7.082 1.996 1.00 0.00 O ATOM 1181 CB ASN A 75 -5.254 3.866 2.466 1.00 0.00 C ATOM 1182 CG ASN A 75 -5.478 2.696 1.523 1.00 0.00 C ATOM 1183 OD1 ASN A 75 -4.766 2.459 0.560 1.00 0.00 O ATOM 1184 ND2 ASN A 75 -6.527 1.942 1.756 1.00 0.00 N ATOM 0 H ASN A 75 -2.845 3.365 2.865 1.00 0.00 H new ATOM 0 HA ASN A 75 -4.138 4.936 0.967 1.00 0.00 H new ATOM 0 HB2 ASN A 75 -5.034 3.476 3.460 1.00 0.00 H new ATOM 0 HB3 ASN A 75 -6.181 4.434 2.544 1.00 0.00 H new ATOM 0 HD21 ASN A 75 -6.743 1.163 1.134 1.00 0.00 H new ATOM 0 HD22 ASN A 75 -7.126 2.135 2.559 1.00 0.00 H new ATOM 1191 N LYS A 76 -3.845 6.483 3.876 1.00 0.00 N ATOM 1192 CA LYS A 76 -3.894 7.803 4.535 1.00 0.00 C ATOM 1193 C LYS A 76 -3.310 8.904 3.638 1.00 0.00 C ATOM 1194 O LYS A 76 -3.947 9.934 3.420 1.00 0.00 O ATOM 1195 CB LYS A 76 -3.170 7.733 5.893 1.00 0.00 C ATOM 1196 CG LYS A 76 -3.487 8.949 6.780 1.00 0.00 C ATOM 1197 CD LYS A 76 -2.585 8.985 8.023 1.00 0.00 C ATOM 1198 CE LYS A 76 -2.923 10.161 8.952 1.00 0.00 C ATOM 1199 NZ LYS A 76 -4.149 9.915 9.756 1.00 0.00 N ATOM 0 H LYS A 76 -3.381 5.771 4.440 1.00 0.00 H new ATOM 0 HA LYS A 76 -4.937 8.066 4.711 1.00 0.00 H new ATOM 0 HB2 LYS A 76 -3.461 6.820 6.412 1.00 0.00 H new ATOM 0 HB3 LYS A 76 -2.094 7.676 5.727 1.00 0.00 H new ATOM 0 HG2 LYS A 76 -3.354 9.865 6.205 1.00 0.00 H new ATOM 0 HG3 LYS A 76 -4.532 8.915 7.088 1.00 0.00 H new ATOM 0 HD2 LYS A 76 -2.689 8.049 8.572 1.00 0.00 H new ATOM 0 HD3 LYS A 76 -1.543 9.058 7.712 1.00 0.00 H new ATOM 0 HE2 LYS A 76 -2.083 10.344 9.622 1.00 0.00 H new ATOM 0 HE3 LYS A 76 -3.058 11.064 8.356 1.00 0.00 H new ATOM 0 HZ1 LYS A 76 -4.335 10.737 10.366 1.00 0.00 H new ATOM 0 HZ2 LYS A 76 -4.958 9.767 9.119 1.00 0.00 H new ATOM 0 HZ3 LYS A 76 -4.013 9.069 10.346 1.00 0.00 H new ATOM 1213 N CYS A 77 -2.116 8.665 3.094 1.00 0.00 N ATOM 1214 CA CYS A 77 -1.425 9.555 2.158 1.00 0.00 C ATOM 1215 C CYS A 77 -2.065 9.561 0.756 1.00 0.00 C ATOM 1216 O CYS A 77 -2.195 10.622 0.150 1.00 0.00 O ATOM 1217 CB CYS A 77 0.053 9.144 2.081 1.00 0.00 C ATOM 1218 SG CYS A 77 0.834 9.284 3.720 1.00 0.00 S ATOM 0 H CYS A 77 -1.585 7.819 3.299 1.00 0.00 H new ATOM 0 HA CYS A 77 -1.513 10.575 2.533 1.00 0.00 H new ATOM 0 HB2 CYS A 77 0.134 8.119 1.718 1.00 0.00 H new ATOM 0 HB3 CYS A 77 0.577 9.778 1.366 1.00 0.00 H new ATOM 0 HG CYS A 77 2.082 8.931 3.637 1.00 0.00 H new ATOM 1224 N ALA A 78 -2.496 8.406 0.237 1.00 0.00 N ATOM 1225 CA ALA A 78 -3.106 8.278 -1.093 1.00 0.00 C ATOM 1226 C ALA A 78 -4.388 9.123 -1.257 1.00 0.00 C ATOM 1227 O ALA A 78 -4.620 9.692 -2.325 1.00 0.00 O ATOM 1228 CB ALA A 78 -3.377 6.795 -1.376 1.00 0.00 C ATOM 0 H ALA A 78 -2.430 7.519 0.737 1.00 0.00 H new ATOM 0 HA ALA A 78 -2.402 8.674 -1.825 1.00 0.00 H new ATOM 0 HB1 ALA A 78 -3.830 6.690 -2.362 1.00 0.00 H new ATOM 0 HB2 ALA A 78 -2.438 6.242 -1.347 1.00 0.00 H new ATOM 0 HB3 ALA A 78 -4.055 6.398 -0.621 1.00 0.00 H new