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 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= -0.078 X(o=-0.078,f=-0.078) 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=-1) 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=-0.052) USER MOD Single : A 73 THR OG1 : rot 180:sc= 0 USER MOD Single : A 75 ASN : amide:sc= -0.0433 K(o=-0.043,f=-2!) 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 8.503 8.099 7.451 1.00 0.00 N ATOM 275 CA ILE A 19 9.083 6.973 8.203 1.00 0.00 C ATOM 276 C ILE A 19 8.226 5.717 8.001 1.00 0.00 C ATOM 277 O ILE A 19 8.725 4.668 7.589 1.00 0.00 O ATOM 278 CB ILE A 19 9.226 7.329 9.709 1.00 0.00 C ATOM 279 CG1 ILE A 19 10.151 8.556 9.906 1.00 0.00 C ATOM 280 CG2 ILE A 19 9.761 6.127 10.513 1.00 0.00 C ATOM 281 CD1 ILE A 19 10.182 9.102 11.339 1.00 0.00 C ATOM 0 HA ILE A 19 10.084 6.770 7.823 1.00 0.00 H new ATOM 0 HB ILE A 19 8.233 7.581 10.082 1.00 0.00 H new ATOM 0 HG12 ILE A 19 11.164 8.283 9.612 1.00 0.00 H new ATOM 0 HG13 ILE A 19 9.828 9.351 9.234 1.00 0.00 H new ATOM 0 HG21 ILE A 19 9.852 6.403 11.564 1.00 0.00 H new ATOM 0 HG22 ILE A 19 9.071 5.289 10.416 1.00 0.00 H new ATOM 0 HG23 ILE A 19 10.739 5.838 10.128 1.00 0.00 H new ATOM 0 HD11 ILE A 19 10.854 9.959 11.387 1.00 0.00 H new ATOM 0 HD12 ILE A 19 9.179 9.410 11.633 1.00 0.00 H new ATOM 0 HD13 ILE A 19 10.536 8.325 12.017 1.00 0.00 H new ATOM 293 N GLU A 20 6.925 5.822 8.278 1.00 0.00 N ATOM 294 CA GLU A 20 5.979 4.711 8.123 1.00 0.00 C ATOM 295 C GLU A 20 5.818 4.276 6.654 1.00 0.00 C ATOM 296 O GLU A 20 5.721 3.077 6.382 1.00 0.00 O ATOM 297 CB GLU A 20 4.645 5.053 8.811 1.00 0.00 C ATOM 298 CG GLU A 20 3.848 6.176 8.128 1.00 0.00 C ATOM 299 CD GLU A 20 2.631 6.676 8.941 1.00 0.00 C ATOM 300 OE1 GLU A 20 2.568 6.488 10.180 1.00 0.00 O ATOM 301 OE2 GLU A 20 1.725 7.298 8.334 1.00 0.00 O ATOM 0 H GLU A 20 6.495 6.682 8.617 1.00 0.00 H new ATOM 0 HA GLU A 20 6.389 3.836 8.627 1.00 0.00 H new ATOM 0 HB2 GLU A 20 4.028 4.155 8.846 1.00 0.00 H new ATOM 0 HB3 GLU A 20 4.846 5.342 9.843 1.00 0.00 H new ATOM 0 HG2 GLU A 20 4.515 7.017 7.940 1.00 0.00 H new ATOM 0 HG3 GLU A 20 3.501 5.821 7.157 1.00 0.00 H new ATOM 308 N ALA A 21 5.860 5.212 5.696 1.00 0.00 N ATOM 309 CA ALA A 21 5.796 4.893 4.270 1.00 0.00 C ATOM 310 C ALA A 21 7.051 4.173 3.746 1.00 0.00 C ATOM 311 O ALA A 21 6.930 3.237 2.950 1.00 0.00 O ATOM 312 CB ALA A 21 5.515 6.161 3.458 1.00 0.00 C ATOM 0 H ALA A 21 5.939 6.210 5.891 1.00 0.00 H new ATOM 0 HA ALA A 21 4.973 4.189 4.143 1.00 0.00 H new ATOM 0 HB1 ALA A 21 5.470 5.912 2.398 1.00 0.00 H new ATOM 0 HB2 ALA A 21 4.563 6.590 3.771 1.00 0.00 H new ATOM 0 HB3 ALA A 21 6.312 6.885 3.626 1.00 0.00 H new ATOM 318 N LYS A 22 8.248 4.572 4.205 1.00 0.00 N ATOM 319 CA LYS A 22 9.527 3.907 3.899 1.00 0.00 C ATOM 320 C LYS A 22 9.471 2.425 4.272 1.00 0.00 C ATOM 321 O LYS A 22 9.690 1.565 3.420 1.00 0.00 O ATOM 322 CB LYS A 22 10.669 4.648 4.616 1.00 0.00 C ATOM 323 CG LYS A 22 12.062 4.132 4.229 1.00 0.00 C ATOM 324 CD LYS A 22 13.138 4.857 5.055 1.00 0.00 C ATOM 325 CE LYS A 22 14.566 4.458 4.659 1.00 0.00 C ATOM 326 NZ LYS A 22 14.957 5.006 3.332 1.00 0.00 N ATOM 0 H LYS A 22 8.357 5.384 4.813 1.00 0.00 H new ATOM 0 HA LYS A 22 9.717 3.949 2.826 1.00 0.00 H new ATOM 0 HB2 LYS A 22 10.605 5.711 4.384 1.00 0.00 H new ATOM 0 HB3 LYS A 22 10.538 4.548 5.693 1.00 0.00 H new ATOM 0 HG2 LYS A 22 12.122 3.057 4.401 1.00 0.00 H new ATOM 0 HG3 LYS A 22 12.237 4.295 3.165 1.00 0.00 H new ATOM 0 HD2 LYS A 22 13.020 5.933 4.931 1.00 0.00 H new ATOM 0 HD3 LYS A 22 12.985 4.639 6.112 1.00 0.00 H new ATOM 0 HE2 LYS A 22 15.264 4.814 5.417 1.00 0.00 H new ATOM 0 HE3 LYS A 22 14.645 3.371 4.639 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 15.928 4.711 3.107 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 14.308 4.646 2.603 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 14.908 6.045 3.357 1.00 0.00 H new ATOM 340 N GLU A 23 9.129 2.131 5.528 1.00 0.00 N ATOM 341 CA GLU A 23 8.945 0.761 6.017 1.00 0.00 C ATOM 342 C GLU A 23 7.844 0.005 5.259 1.00 0.00 C ATOM 343 O GLU A 23 8.072 -1.138 4.874 1.00 0.00 O ATOM 344 CB GLU A 23 8.663 0.754 7.529 1.00 0.00 C ATOM 345 CG GLU A 23 9.942 0.885 8.370 1.00 0.00 C ATOM 346 CD GLU A 23 10.821 -0.383 8.283 1.00 0.00 C ATOM 347 OE1 GLU A 23 10.494 -1.399 8.943 1.00 0.00 O ATOM 348 OE2 GLU A 23 11.846 -0.367 7.560 1.00 0.00 O ATOM 0 H GLU A 23 8.970 2.843 6.241 1.00 0.00 H new ATOM 0 HA GLU A 23 9.880 0.233 5.829 1.00 0.00 H new ATOM 0 HB2 GLU A 23 7.987 1.574 7.772 1.00 0.00 H new ATOM 0 HB3 GLU A 23 8.151 -0.171 7.795 1.00 0.00 H new ATOM 0 HG2 GLU A 23 10.514 1.748 8.029 1.00 0.00 H new ATOM 0 HG3 GLU A 23 9.675 1.071 9.410 1.00 0.00 H new ATOM 355 N ALA A 24 6.680 0.612 5.000 1.00 0.00 N ATOM 356 CA ALA A 24 5.602 -0.020 4.234 1.00 0.00 C ATOM 357 C ALA A 24 6.044 -0.465 2.826 1.00 0.00 C ATOM 358 O ALA A 24 5.916 -1.643 2.482 1.00 0.00 O ATOM 359 CB ALA A 24 4.397 0.926 4.186 1.00 0.00 C ATOM 0 H ALA A 24 6.460 1.556 5.316 1.00 0.00 H new ATOM 0 HA ALA A 24 5.316 -0.939 4.745 1.00 0.00 H new ATOM 0 HB1 ALA A 24 3.592 0.461 3.617 1.00 0.00 H new ATOM 0 HB2 ALA A 24 4.054 1.130 5.200 1.00 0.00 H new ATOM 0 HB3 ALA A 24 4.687 1.861 3.706 1.00 0.00 H new ATOM 365 N CYS A 25 6.583 0.452 2.019 1.00 0.00 N ATOM 366 CA CYS A 25 7.045 0.157 0.662 1.00 0.00 C ATOM 367 C CYS A 25 8.150 -0.920 0.643 1.00 0.00 C ATOM 368 O CYS A 25 8.058 -1.900 -0.100 1.00 0.00 O ATOM 369 CB CYS A 25 7.493 1.474 0.011 1.00 0.00 C ATOM 370 SG CYS A 25 7.794 1.207 -1.760 1.00 0.00 S ATOM 0 H CYS A 25 6.712 1.427 2.291 1.00 0.00 H new ATOM 0 HA CYS A 25 6.227 -0.270 0.082 1.00 0.00 H new ATOM 0 HB2 CYS A 25 6.728 2.238 0.149 1.00 0.00 H new ATOM 0 HB3 CYS A 25 8.400 1.840 0.493 1.00 0.00 H new ATOM 0 HG CYS A 25 8.171 2.323 -2.309 1.00 0.00 H new ATOM 376 N ASP A 26 9.176 -0.770 1.488 1.00 0.00 N ATOM 377 CA ASP A 26 10.292 -1.720 1.594 1.00 0.00 C ATOM 378 C ASP A 26 9.865 -3.105 2.123 1.00 0.00 C ATOM 379 O ASP A 26 10.372 -4.127 1.655 1.00 0.00 O ATOM 380 CB ASP A 26 11.381 -1.113 2.485 1.00 0.00 C ATOM 381 CG ASP A 26 12.662 -1.960 2.468 1.00 0.00 C ATOM 382 OD1 ASP A 26 13.408 -1.900 1.461 1.00 0.00 O ATOM 383 OD2 ASP A 26 12.939 -2.671 3.465 1.00 0.00 O ATOM 0 H ASP A 26 9.257 0.023 2.125 1.00 0.00 H new ATOM 0 HA ASP A 26 10.676 -1.891 0.588 1.00 0.00 H new ATOM 0 HB2 ASP A 26 11.608 -0.102 2.146 1.00 0.00 H new ATOM 0 HB3 ASP A 26 11.012 -1.031 3.507 1.00 0.00 H new ATOM 388 N TRP A 27 8.906 -3.165 3.053 1.00 0.00 N ATOM 389 CA TRP A 27 8.374 -4.423 3.581 1.00 0.00 C ATOM 390 C TRP A 27 7.704 -5.267 2.487 1.00 0.00 C ATOM 391 O TRP A 27 8.036 -6.444 2.356 1.00 0.00 O ATOM 392 CB TRP A 27 7.427 -4.171 4.760 1.00 0.00 C ATOM 393 CG TRP A 27 6.888 -5.431 5.358 1.00 0.00 C ATOM 394 CD1 TRP A 27 7.478 -6.150 6.341 1.00 0.00 C ATOM 395 CD2 TRP A 27 5.716 -6.194 4.945 1.00 0.00 C ATOM 396 NE1 TRP A 27 6.764 -7.314 6.548 1.00 0.00 N ATOM 397 CE2 TRP A 27 5.696 -7.412 5.683 1.00 0.00 C ATOM 398 CE3 TRP A 27 4.694 -6.002 3.991 1.00 0.00 C ATOM 399 CZ2 TRP A 27 4.738 -8.404 5.454 1.00 0.00 C ATOM 400 CZ3 TRP A 27 3.716 -6.987 3.761 1.00 0.00 C ATOM 401 CH2 TRP A 27 3.741 -8.189 4.486 1.00 0.00 C ATOM 0 H TRP A 27 8.475 -2.336 3.462 1.00 0.00 H new ATOM 0 HA TRP A 27 9.219 -5.003 3.953 1.00 0.00 H new ATOM 0 HB2 TRP A 27 7.956 -3.608 5.529 1.00 0.00 H new ATOM 0 HB3 TRP A 27 6.596 -3.550 4.425 1.00 0.00 H new ATOM 0 HD1 TRP A 27 8.368 -5.859 6.879 1.00 0.00 H new ATOM 0 HE1 TRP A 27 6.998 -8.013 7.253 1.00 0.00 H new ATOM 0 HE3 TRP A 27 4.662 -5.082 3.427 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 4.763 -9.326 6.015 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 2.944 -6.818 3.025 1.00 0.00 H new ATOM 0 HH2 TRP A 27 2.995 -8.948 4.300 1.00 0.00 H new ATOM 412 N LEU A 28 6.812 -4.691 1.665 1.00 0.00 N ATOM 413 CA LEU A 28 6.176 -5.418 0.553 1.00 0.00 C ATOM 414 C LEU A 28 7.195 -5.943 -0.479 1.00 0.00 C ATOM 415 O LEU A 28 7.045 -7.053 -0.997 1.00 0.00 O ATOM 416 CB LEU A 28 5.111 -4.542 -0.138 1.00 0.00 C ATOM 417 CG LEU A 28 3.712 -4.640 0.509 1.00 0.00 C ATOM 418 CD1 LEU A 28 3.375 -3.444 1.399 1.00 0.00 C ATOM 419 CD2 LEU A 28 2.637 -4.706 -0.571 1.00 0.00 C ATOM 0 H LEU A 28 6.514 -3.719 1.750 1.00 0.00 H new ATOM 0 HA LEU A 28 5.690 -6.290 0.991 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.439 -3.503 -0.118 1.00 0.00 H new ATOM 0 HB3 LEU A 28 5.038 -4.833 -1.186 1.00 0.00 H new ATOM 0 HG LEU A 28 3.734 -5.542 1.121 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.379 -3.575 1.823 1.00 0.00 H new ATOM 0 HD12 LEU A 28 4.106 -3.373 2.205 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.399 -2.530 0.805 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.655 -4.775 -0.103 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.684 -3.807 -1.186 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.803 -5.583 -1.197 1.00 0.00 H new ATOM 431 N ARG A 29 8.253 -5.166 -0.748 1.00 0.00 N ATOM 432 CA ARG A 29 9.391 -5.540 -1.606 1.00 0.00 C ATOM 433 C ARG A 29 10.140 -6.764 -1.058 1.00 0.00 C ATOM 434 O ARG A 29 10.369 -7.719 -1.801 1.00 0.00 O ATOM 435 CB ARG A 29 10.279 -4.296 -1.776 1.00 0.00 C ATOM 436 CG ARG A 29 11.404 -4.430 -2.813 1.00 0.00 C ATOM 437 CD ARG A 29 12.107 -3.070 -2.938 1.00 0.00 C ATOM 438 NE ARG A 29 13.204 -3.088 -3.924 1.00 0.00 N ATOM 439 CZ ARG A 29 13.936 -2.050 -4.299 1.00 0.00 C ATOM 440 NH1 ARG A 29 13.748 -0.857 -3.808 1.00 0.00 N ATOM 441 NH2 ARG A 29 14.881 -2.190 -5.184 1.00 0.00 N ATOM 0 H ARG A 29 8.345 -4.226 -0.362 1.00 0.00 H new ATOM 0 HA ARG A 29 9.043 -5.856 -2.590 1.00 0.00 H new ATOM 0 HB2 ARG A 29 9.647 -3.454 -2.057 1.00 0.00 H new ATOM 0 HB3 ARG A 29 10.724 -4.053 -0.811 1.00 0.00 H new ATOM 0 HG2 ARG A 29 12.114 -5.198 -2.506 1.00 0.00 H new ATOM 0 HG3 ARG A 29 10.998 -4.738 -3.777 1.00 0.00 H new ATOM 0 HD2 ARG A 29 11.377 -2.313 -3.225 1.00 0.00 H new ATOM 0 HD3 ARG A 29 12.502 -2.779 -1.965 1.00 0.00 H new ATOM 0 HE ARG A 29 13.419 -3.985 -4.358 1.00 0.00 H new ATOM 0 HH11 ARG A 29 13.019 -0.701 -3.112 1.00 0.00 H new ATOM 0 HH12 ARG A 29 14.330 -0.080 -4.119 1.00 0.00 H new ATOM 0 HH21 ARG A 29 15.063 -3.106 -5.595 1.00 0.00 H new ATOM 0 HH22 ARG A 29 15.439 -1.384 -5.466 1.00 0.00 H new ATOM 455 N ALA A 30 10.466 -6.778 0.238 1.00 0.00 N ATOM 456 CA ALA A 30 11.092 -7.916 0.926 1.00 0.00 C ATOM 457 C ALA A 30 10.164 -9.146 1.073 1.00 0.00 C ATOM 458 O ALA A 30 10.625 -10.285 0.977 1.00 0.00 O ATOM 459 CB ALA A 30 11.584 -7.440 2.300 1.00 0.00 C ATOM 0 H ALA A 30 10.299 -5.982 0.853 1.00 0.00 H new ATOM 0 HA ALA A 30 11.924 -8.258 0.310 1.00 0.00 H new ATOM 0 HB1 ALA A 30 12.052 -8.271 2.827 1.00 0.00 H new ATOM 0 HB2 ALA A 30 12.311 -6.638 2.169 1.00 0.00 H new ATOM 0 HB3 ALA A 30 10.739 -7.072 2.882 1.00 0.00 H new ATOM 465 N ALA A 31 8.859 -8.930 1.275 1.00 0.00 N ATOM 466 CA ALA A 31 7.825 -9.963 1.416 1.00 0.00 C ATOM 467 C ALA A 31 7.569 -10.792 0.137 1.00 0.00 C ATOM 468 O ALA A 31 6.908 -11.832 0.203 1.00 0.00 O ATOM 469 CB ALA A 31 6.530 -9.275 1.868 1.00 0.00 C ATOM 0 H ALA A 31 8.477 -7.987 1.348 1.00 0.00 H new ATOM 0 HA ALA A 31 8.182 -10.683 2.152 1.00 0.00 H new ATOM 0 HB1 ALA A 31 5.743 -10.020 1.981 1.00 0.00 H new ATOM 0 HB2 ALA A 31 6.697 -8.776 2.822 1.00 0.00 H new ATOM 0 HB3 ALA A 31 6.229 -8.540 1.122 1.00 0.00 H new ATOM 475 N GLY A 32 8.075 -10.350 -1.020 1.00 0.00 N ATOM 476 CA GLY A 32 7.911 -11.023 -2.313 1.00 0.00 C ATOM 477 C GLY A 32 6.692 -10.558 -3.120 1.00 0.00 C ATOM 478 O GLY A 32 6.315 -11.231 -4.081 1.00 0.00 O ATOM 0 H GLY A 32 8.624 -9.493 -1.084 1.00 0.00 H new ATOM 0 HA2 GLY A 32 8.809 -10.862 -2.909 1.00 0.00 H new ATOM 0 HA3 GLY A 32 7.830 -12.097 -2.142 1.00 0.00 H new ATOM 482 N PHE A 33 6.084 -9.417 -2.762 1.00 0.00 N ATOM 483 CA PHE A 33 4.928 -8.825 -3.454 1.00 0.00 C ATOM 484 C PHE A 33 5.195 -7.366 -3.898 1.00 0.00 C ATOM 485 O PHE A 33 4.458 -6.452 -3.510 1.00 0.00 O ATOM 486 CB PHE A 33 3.670 -8.973 -2.573 1.00 0.00 C ATOM 487 CG PHE A 33 3.393 -10.387 -2.085 1.00 0.00 C ATOM 488 CD1 PHE A 33 3.064 -11.404 -3.003 1.00 0.00 C ATOM 489 CD2 PHE A 33 3.476 -10.691 -0.711 1.00 0.00 C ATOM 490 CE1 PHE A 33 2.830 -12.717 -2.553 1.00 0.00 C ATOM 491 CE2 PHE A 33 3.238 -12.003 -0.262 1.00 0.00 C ATOM 492 CZ PHE A 33 2.918 -13.017 -1.183 1.00 0.00 C ATOM 0 H PHE A 33 6.391 -8.865 -1.961 1.00 0.00 H new ATOM 0 HA PHE A 33 4.753 -9.371 -4.381 1.00 0.00 H new ATOM 0 HB2 PHE A 33 3.771 -8.319 -1.707 1.00 0.00 H new ATOM 0 HB3 PHE A 33 2.806 -8.623 -3.137 1.00 0.00 H new ATOM 0 HD1 PHE A 33 2.991 -11.175 -4.056 1.00 0.00 H new ATOM 0 HD2 PHE A 33 3.723 -9.915 -0.001 1.00 0.00 H new ATOM 0 HE1 PHE A 33 2.583 -13.494 -3.261 1.00 0.00 H new ATOM 0 HE2 PHE A 33 3.301 -12.232 0.792 1.00 0.00 H new ATOM 0 HZ PHE A 33 2.740 -14.025 -0.838 1.00 0.00 H new ATOM 502 N PRO A 34 6.218 -7.113 -4.746 1.00 0.00 N ATOM 503 CA PRO A 34 6.539 -5.767 -5.231 1.00 0.00 C ATOM 504 C PRO A 34 5.478 -5.197 -6.189 1.00 0.00 C ATOM 505 O PRO A 34 5.446 -3.986 -6.404 1.00 0.00 O ATOM 506 CB PRO A 34 7.904 -5.898 -5.917 1.00 0.00 C ATOM 507 CG PRO A 34 7.894 -7.334 -6.435 1.00 0.00 C ATOM 508 CD PRO A 34 7.133 -8.082 -5.341 1.00 0.00 C ATOM 0 HA PRO A 34 6.559 -5.058 -4.403 1.00 0.00 H new ATOM 0 HB2 PRO A 34 8.019 -5.178 -6.727 1.00 0.00 H new ATOM 0 HB3 PRO A 34 8.724 -5.727 -5.220 1.00 0.00 H new ATOM 0 HG2 PRO A 34 7.395 -7.412 -7.401 1.00 0.00 H new ATOM 0 HG3 PRO A 34 8.903 -7.724 -6.565 1.00 0.00 H new ATOM 0 HD2 PRO A 34 6.587 -8.929 -5.756 1.00 0.00 H new ATOM 0 HD3 PRO A 34 7.818 -8.480 -4.593 1.00 0.00 H new ATOM 516 N GLN A 35 4.579 -6.033 -6.729 1.00 0.00 N ATOM 517 CA GLN A 35 3.442 -5.615 -7.558 1.00 0.00 C ATOM 518 C GLN A 35 2.596 -4.528 -6.877 1.00 0.00 C ATOM 519 O GLN A 35 2.404 -3.449 -7.435 1.00 0.00 O ATOM 520 CB GLN A 35 2.612 -6.840 -8.001 1.00 0.00 C ATOM 521 CG GLN A 35 1.960 -7.670 -6.875 1.00 0.00 C ATOM 522 CD GLN A 35 1.278 -8.923 -7.419 1.00 0.00 C ATOM 523 OE1 GLN A 35 1.891 -9.967 -7.606 1.00 0.00 O ATOM 524 NE2 GLN A 35 -0.010 -8.878 -7.695 1.00 0.00 N ATOM 0 H GLN A 35 4.625 -7.043 -6.597 1.00 0.00 H new ATOM 0 HA GLN A 35 3.835 -5.150 -8.462 1.00 0.00 H new ATOM 0 HB2 GLN A 35 1.825 -6.495 -8.671 1.00 0.00 H new ATOM 0 HB3 GLN A 35 3.258 -7.499 -8.581 1.00 0.00 H new ATOM 0 HG2 GLN A 35 2.720 -7.956 -6.147 1.00 0.00 H new ATOM 0 HG3 GLN A 35 1.229 -7.057 -6.348 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -0.534 -8.016 -7.545 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -0.483 -9.705 -8.059 1.00 0.00 H new ATOM 533 N TYR A 36 2.137 -4.770 -5.644 1.00 0.00 N ATOM 534 CA TYR A 36 1.337 -3.806 -4.887 1.00 0.00 C ATOM 535 C TYR A 36 2.155 -2.560 -4.519 1.00 0.00 C ATOM 536 O TYR A 36 1.636 -1.453 -4.622 1.00 0.00 O ATOM 537 CB TYR A 36 0.755 -4.472 -3.636 1.00 0.00 C ATOM 538 CG TYR A 36 -0.169 -5.653 -3.889 1.00 0.00 C ATOM 539 CD1 TYR A 36 -1.274 -5.524 -4.754 1.00 0.00 C ATOM 540 CD2 TYR A 36 0.065 -6.878 -3.232 1.00 0.00 C ATOM 541 CE1 TYR A 36 -2.134 -6.617 -4.975 1.00 0.00 C ATOM 542 CE2 TYR A 36 -0.797 -7.972 -3.445 1.00 0.00 C ATOM 543 CZ TYR A 36 -1.899 -7.845 -4.318 1.00 0.00 C ATOM 544 OH TYR A 36 -2.728 -8.906 -4.519 1.00 0.00 O ATOM 0 H TYR A 36 2.311 -5.642 -5.144 1.00 0.00 H new ATOM 0 HA TYR A 36 0.514 -3.475 -5.521 1.00 0.00 H new ATOM 0 HB2 TYR A 36 1.580 -4.808 -3.008 1.00 0.00 H new ATOM 0 HB3 TYR A 36 0.207 -3.720 -3.068 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -1.462 -4.583 -5.249 1.00 0.00 H new ATOM 0 HD2 TYR A 36 0.907 -6.978 -2.564 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -2.973 -6.516 -5.647 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -0.614 -8.909 -2.940 1.00 0.00 H new ATOM 0 HH TYR A 36 -2.417 -9.669 -3.989 1.00 0.00 H new ATOM 554 N ALA A 37 3.439 -2.712 -4.169 1.00 0.00 N ATOM 555 CA ALA A 37 4.342 -1.586 -3.909 1.00 0.00 C ATOM 556 C ALA A 37 4.479 -0.644 -5.127 1.00 0.00 C ATOM 557 O ALA A 37 4.394 0.575 -4.979 1.00 0.00 O ATOM 558 CB ALA A 37 5.701 -2.128 -3.442 1.00 0.00 C ATOM 0 H ALA A 37 3.881 -3.624 -4.058 1.00 0.00 H new ATOM 0 HA ALA A 37 3.913 -0.973 -3.116 1.00 0.00 H new ATOM 0 HB1 ALA A 37 6.377 -1.296 -3.247 1.00 0.00 H new ATOM 0 HB2 ALA A 37 5.567 -2.708 -2.529 1.00 0.00 H new ATOM 0 HB3 ALA A 37 6.125 -2.765 -4.218 1.00 0.00 H new ATOM 564 N GLN A 38 4.629 -1.187 -6.341 1.00 0.00 N ATOM 565 CA GLN A 38 4.667 -0.420 -7.597 1.00 0.00 C ATOM 566 C GLN A 38 3.360 0.340 -7.896 1.00 0.00 C ATOM 567 O GLN A 38 3.405 1.436 -8.459 1.00 0.00 O ATOM 568 CB GLN A 38 5.017 -1.355 -8.769 1.00 0.00 C ATOM 569 CG GLN A 38 6.508 -1.732 -8.814 1.00 0.00 C ATOM 570 CD GLN A 38 7.395 -0.545 -9.191 1.00 0.00 C ATOM 571 OE1 GLN A 38 8.055 0.065 -8.360 1.00 0.00 O ATOM 572 NE2 GLN A 38 7.436 -0.157 -10.449 1.00 0.00 N ATOM 0 H GLN A 38 4.730 -2.192 -6.483 1.00 0.00 H new ATOM 0 HA GLN A 38 5.440 0.339 -7.475 1.00 0.00 H new ATOM 0 HB2 GLN A 38 4.420 -2.264 -8.692 1.00 0.00 H new ATOM 0 HB3 GLN A 38 4.742 -0.872 -9.706 1.00 0.00 H new ATOM 0 HG2 GLN A 38 6.813 -2.116 -7.841 1.00 0.00 H new ATOM 0 HG3 GLN A 38 6.656 -2.536 -9.535 1.00 0.00 H new ATOM 0 HE21 GLN A 38 6.892 -0.654 -11.154 1.00 0.00 H new ATOM 0 HE22 GLN A 38 8.012 0.641 -10.718 1.00 0.00 H new ATOM 581 N LEU A 39 2.202 -0.184 -7.475 1.00 0.00 N ATOM 582 CA LEU A 39 0.901 0.496 -7.572 1.00 0.00 C ATOM 583 C LEU A 39 0.810 1.787 -6.719 1.00 0.00 C ATOM 584 O LEU A 39 -0.127 2.562 -6.908 1.00 0.00 O ATOM 585 CB LEU A 39 -0.242 -0.499 -7.250 1.00 0.00 C ATOM 586 CG LEU A 39 -0.892 -1.159 -8.486 1.00 0.00 C ATOM 587 CD1 LEU A 39 0.043 -2.073 -9.274 1.00 0.00 C ATOM 588 CD2 LEU A 39 -2.090 -2.002 -8.043 1.00 0.00 C ATOM 0 H LEU A 39 2.140 -1.109 -7.050 1.00 0.00 H new ATOM 0 HA LEU A 39 0.791 0.835 -8.602 1.00 0.00 H new ATOM 0 HB2 LEU A 39 0.149 -1.282 -6.601 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -1.014 0.026 -6.687 1.00 0.00 H new ATOM 0 HG LEU A 39 -1.178 -0.335 -9.140 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -0.492 -2.495 -10.125 1.00 0.00 H new ATOM 0 HD12 LEU A 39 0.897 -1.498 -9.632 1.00 0.00 H new ATOM 0 HD13 LEU A 39 0.393 -2.879 -8.629 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -2.549 -2.468 -8.915 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -1.755 -2.776 -7.352 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -2.820 -1.363 -7.546 1.00 0.00 H new ATOM 600 N TYR A 40 1.772 2.073 -5.831 1.00 0.00 N ATOM 601 CA TYR A 40 1.882 3.359 -5.120 1.00 0.00 C ATOM 602 C TYR A 40 2.093 4.536 -6.084 1.00 0.00 C ATOM 603 O TYR A 40 1.370 5.531 -6.028 1.00 0.00 O ATOM 604 CB TYR A 40 3.041 3.295 -4.110 1.00 0.00 C ATOM 605 CG TYR A 40 3.203 4.492 -3.185 1.00 0.00 C ATOM 606 CD1 TYR A 40 2.095 5.024 -2.494 1.00 0.00 C ATOM 607 CD2 TYR A 40 4.490 5.016 -2.952 1.00 0.00 C ATOM 608 CE1 TYR A 40 2.275 6.065 -1.563 1.00 0.00 C ATOM 609 CE2 TYR A 40 4.674 6.059 -2.023 1.00 0.00 C ATOM 610 CZ TYR A 40 3.569 6.576 -1.316 1.00 0.00 C ATOM 611 OH TYR A 40 3.765 7.555 -0.389 1.00 0.00 O ATOM 0 H TYR A 40 2.506 1.411 -5.581 1.00 0.00 H new ATOM 0 HA TYR A 40 0.941 3.530 -4.597 1.00 0.00 H new ATOM 0 HB2 TYR A 40 2.909 2.404 -3.495 1.00 0.00 H new ATOM 0 HB3 TYR A 40 3.970 3.165 -4.665 1.00 0.00 H new ATOM 0 HD1 TYR A 40 1.106 4.632 -2.679 1.00 0.00 H new ATOM 0 HD2 TYR A 40 5.339 4.617 -3.488 1.00 0.00 H new ATOM 0 HE1 TYR A 40 1.424 6.473 -1.038 1.00 0.00 H new ATOM 0 HE2 TYR A 40 5.661 6.462 -1.852 1.00 0.00 H new ATOM 0 HH TYR A 40 4.717 7.784 -0.351 1.00 0.00 H new ATOM 621 N GLU A 41 3.065 4.415 -6.993 1.00 0.00 N ATOM 622 CA GLU A 41 3.420 5.454 -7.971 1.00 0.00 C ATOM 623 C GLU A 41 2.310 5.692 -9.012 1.00 0.00 C ATOM 624 O GLU A 41 2.135 6.811 -9.493 1.00 0.00 O ATOM 625 CB GLU A 41 4.731 5.070 -8.683 1.00 0.00 C ATOM 626 CG GLU A 41 5.964 4.984 -7.764 1.00 0.00 C ATOM 627 CD GLU A 41 6.509 6.345 -7.266 1.00 0.00 C ATOM 628 OE1 GLU A 41 5.896 7.413 -7.506 1.00 0.00 O ATOM 629 OE2 GLU A 41 7.591 6.352 -6.627 1.00 0.00 O ATOM 0 H GLU A 41 3.640 3.576 -7.073 1.00 0.00 H new ATOM 0 HA GLU A 41 3.549 6.386 -7.421 1.00 0.00 H new ATOM 0 HB2 GLU A 41 4.593 4.106 -9.173 1.00 0.00 H new ATOM 0 HB3 GLU A 41 4.930 5.801 -9.467 1.00 0.00 H new ATOM 0 HG2 GLU A 41 5.710 4.373 -6.898 1.00 0.00 H new ATOM 0 HG3 GLU A 41 6.760 4.465 -8.298 1.00 0.00 H new ATOM 636 N ASP A 42 1.518 4.658 -9.327 1.00 0.00 N ATOM 637 CA ASP A 42 0.332 4.747 -10.194 1.00 0.00 C ATOM 638 C ASP A 42 -0.936 5.252 -9.459 1.00 0.00 C ATOM 639 O ASP A 42 -1.983 5.439 -10.078 1.00 0.00 O ATOM 640 CB ASP A 42 0.092 3.374 -10.849 1.00 0.00 C ATOM 641 CG ASP A 42 -0.761 3.473 -12.130 1.00 0.00 C ATOM 642 OD1 ASP A 42 -0.379 4.231 -13.054 1.00 0.00 O ATOM 643 OD2 ASP A 42 -1.781 2.755 -12.246 1.00 0.00 O ATOM 0 H ASP A 42 1.687 3.714 -8.979 1.00 0.00 H new ATOM 0 HA ASP A 42 0.533 5.497 -10.958 1.00 0.00 H new ATOM 0 HB2 ASP A 42 1.052 2.917 -11.090 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -0.404 2.716 -10.136 1.00 0.00 H new ATOM 648 N SER A 43 -0.845 5.494 -8.143 1.00 0.00 N ATOM 649 CA SER A 43 -1.939 5.852 -7.223 1.00 0.00 C ATOM 650 C SER A 43 -3.116 4.854 -7.253 1.00 0.00 C ATOM 651 O SER A 43 -4.275 5.203 -7.494 1.00 0.00 O ATOM 652 CB SER A 43 -2.356 7.316 -7.428 1.00 0.00 C ATOM 653 OG SER A 43 -3.023 7.801 -6.274 1.00 0.00 O ATOM 0 H SER A 43 0.052 5.442 -7.660 1.00 0.00 H new ATOM 0 HA SER A 43 -1.557 5.769 -6.205 1.00 0.00 H new ATOM 0 HB2 SER A 43 -1.477 7.927 -7.633 1.00 0.00 H new ATOM 0 HB3 SER A 43 -3.010 7.397 -8.296 1.00 0.00 H new ATOM 0 HG SER A 43 -3.283 8.735 -6.415 1.00 0.00 H new ATOM 659 N GLN A 44 -2.800 3.579 -7.001 1.00 0.00 N ATOM 660 CA GLN A 44 -3.718 2.426 -7.013 1.00 0.00 C ATOM 661 C GLN A 44 -3.649 1.583 -5.717 1.00 0.00 C ATOM 662 O GLN A 44 -4.105 0.443 -5.693 1.00 0.00 O ATOM 663 CB GLN A 44 -3.440 1.564 -8.259 1.00 0.00 C ATOM 664 CG GLN A 44 -3.732 2.226 -9.613 1.00 0.00 C ATOM 665 CD GLN A 44 -5.212 2.426 -9.945 1.00 0.00 C ATOM 666 OE1 GLN A 44 -6.121 2.204 -9.154 1.00 0.00 O ATOM 667 NE2 GLN A 44 -5.515 2.835 -11.160 1.00 0.00 N ATOM 0 H GLN A 44 -1.845 3.305 -6.770 1.00 0.00 H new ATOM 0 HA GLN A 44 -4.736 2.813 -7.057 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -2.392 1.263 -8.242 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -4.034 0.653 -8.186 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -3.238 3.197 -9.636 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -3.280 1.620 -10.398 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -4.773 3.025 -11.834 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -6.491 2.961 -11.427 1.00 0.00 H new ATOM 676 N PHE A 45 -3.088 2.114 -4.624 1.00 0.00 N ATOM 677 CA PHE A 45 -3.177 1.505 -3.285 1.00 0.00 C ATOM 678 C PHE A 45 -4.626 1.314 -2.760 1.00 0.00 C ATOM 679 O PHE A 45 -4.924 0.232 -2.243 1.00 0.00 O ATOM 680 CB PHE A 45 -2.312 2.292 -2.279 1.00 0.00 C ATOM 681 CG PHE A 45 -1.034 1.577 -1.882 1.00 0.00 C ATOM 682 CD1 PHE A 45 -0.050 1.311 -2.852 1.00 0.00 C ATOM 683 CD2 PHE A 45 -0.814 1.179 -0.549 1.00 0.00 C ATOM 684 CE1 PHE A 45 1.145 0.671 -2.487 1.00 0.00 C ATOM 685 CE2 PHE A 45 0.388 0.541 -0.190 1.00 0.00 C ATOM 686 CZ PHE A 45 1.366 0.278 -1.159 1.00 0.00 C ATOM 0 H PHE A 45 -2.555 2.984 -4.640 1.00 0.00 H new ATOM 0 HA PHE A 45 -2.783 0.494 -3.388 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -2.057 3.259 -2.712 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -2.901 2.489 -1.383 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -0.214 1.600 -3.880 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -1.570 1.364 0.200 1.00 0.00 H new ATOM 0 HE1 PHE A 45 1.900 0.480 -3.235 1.00 0.00 H new ATOM 0 HE2 PHE A 45 0.558 0.253 0.837 1.00 0.00 H new ATOM 0 HZ PHE A 45 2.283 -0.223 -0.885 1.00 0.00 H new ATOM 696 N PRO A 46 -5.536 2.312 -2.840 1.00 0.00 N ATOM 697 CA PRO A 46 -6.917 2.174 -2.365 1.00 0.00 C ATOM 698 C PRO A 46 -7.824 1.449 -3.382 1.00 0.00 C ATOM 699 O PRO A 46 -8.597 2.073 -4.114 1.00 0.00 O ATOM 700 CB PRO A 46 -7.360 3.606 -2.031 1.00 0.00 C ATOM 701 CG PRO A 46 -6.599 4.455 -3.043 1.00 0.00 C ATOM 702 CD PRO A 46 -5.277 3.705 -3.205 1.00 0.00 C ATOM 0 HA PRO A 46 -6.992 1.534 -1.486 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -8.438 3.728 -2.134 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -7.105 3.877 -1.006 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -7.136 4.533 -3.988 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -6.444 5.471 -2.680 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -4.915 3.775 -4.231 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -4.507 4.136 -2.565 1.00 0.00 H new ATOM 710 N ILE A 47 -7.740 0.112 -3.416 1.00 0.00 N ATOM 711 CA ILE A 47 -8.498 -0.787 -4.316 1.00 0.00 C ATOM 712 C ILE A 47 -9.161 -1.961 -3.564 1.00 0.00 C ATOM 713 O ILE A 47 -9.100 -3.114 -3.993 1.00 0.00 O ATOM 714 CB ILE A 47 -7.632 -1.249 -5.518 1.00 0.00 C ATOM 715 CG1 ILE A 47 -6.341 -1.979 -5.077 1.00 0.00 C ATOM 716 CG2 ILE A 47 -7.343 -0.050 -6.440 1.00 0.00 C ATOM 717 CD1 ILE A 47 -5.616 -2.688 -6.229 1.00 0.00 C ATOM 0 H ILE A 47 -7.117 -0.401 -2.792 1.00 0.00 H new ATOM 0 HA ILE A 47 -9.323 -0.206 -4.729 1.00 0.00 H new ATOM 0 HB ILE A 47 -8.200 -1.989 -6.082 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -5.663 -1.258 -4.620 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -6.591 -2.712 -4.310 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -6.735 -0.378 -7.283 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -8.283 0.360 -6.809 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -6.806 0.717 -5.882 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -4.720 -3.178 -5.848 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -6.277 -3.433 -6.671 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -5.335 -1.957 -6.987 1.00 0.00 H new ATOM 729 N ASN A 48 -9.810 -1.658 -2.434 1.00 0.00 N ATOM 730 CA ASN A 48 -10.435 -2.603 -1.496 1.00 0.00 C ATOM 731 C ASN A 48 -9.406 -3.569 -0.866 1.00 0.00 C ATOM 732 O ASN A 48 -9.246 -4.707 -1.317 1.00 0.00 O ATOM 733 CB ASN A 48 -11.623 -3.345 -2.159 1.00 0.00 C ATOM 734 CG ASN A 48 -12.615 -2.435 -2.865 1.00 0.00 C ATOM 735 OD1 ASN A 48 -13.183 -1.519 -2.285 1.00 0.00 O ATOM 736 ND2 ASN A 48 -12.860 -2.657 -4.138 1.00 0.00 N ATOM 0 H ASN A 48 -9.921 -0.691 -2.130 1.00 0.00 H new ATOM 0 HA ASN A 48 -10.843 -2.023 -0.668 1.00 0.00 H new ATOM 0 HB2 ASN A 48 -11.231 -4.063 -2.879 1.00 0.00 H new ATOM 0 HB3 ASN A 48 -12.151 -3.915 -1.395 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -13.523 -2.066 -4.640 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -12.387 -3.420 -4.623 1.00 0.00 H new ATOM 743 N ILE A 49 -8.724 -3.150 0.212 1.00 0.00 N ATOM 744 CA ILE A 49 -7.761 -4.004 0.947 1.00 0.00 C ATOM 745 C ILE A 49 -8.415 -5.335 1.363 1.00 0.00 C ATOM 746 O ILE A 49 -7.822 -6.401 1.190 1.00 0.00 O ATOM 747 CB ILE A 49 -7.143 -3.273 2.167 1.00 0.00 C ATOM 748 CG1 ILE A 49 -6.347 -2.021 1.730 1.00 0.00 C ATOM 749 CG2 ILE A 49 -6.209 -4.229 2.943 1.00 0.00 C ATOM 750 CD1 ILE A 49 -5.994 -1.087 2.898 1.00 0.00 C ATOM 0 H ILE A 49 -8.820 -2.213 0.603 1.00 0.00 H new ATOM 0 HA ILE A 49 -6.940 -4.227 0.266 1.00 0.00 H new ATOM 0 HB ILE A 49 -7.962 -2.954 2.812 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -5.428 -2.337 1.236 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -6.930 -1.467 0.994 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -5.781 -3.705 3.797 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -6.779 -5.090 3.293 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -5.408 -4.568 2.286 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -5.436 -0.229 2.522 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -6.910 -0.742 3.378 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -5.385 -1.626 3.624 1.00 0.00 H new ATOM 762 N VAL A 50 -9.664 -5.282 1.845 1.00 0.00 N ATOM 763 CA VAL A 50 -10.475 -6.446 2.256 1.00 0.00 C ATOM 764 C VAL A 50 -10.640 -7.483 1.131 1.00 0.00 C ATOM 765 O VAL A 50 -10.682 -8.681 1.405 1.00 0.00 O ATOM 766 CB VAL A 50 -11.847 -6.008 2.819 1.00 0.00 C ATOM 767 CG1 VAL A 50 -12.601 -7.182 3.460 1.00 0.00 C ATOM 768 CG2 VAL A 50 -11.694 -4.935 3.909 1.00 0.00 C ATOM 0 H VAL A 50 -10.159 -4.398 1.965 1.00 0.00 H new ATOM 0 HA VAL A 50 -9.923 -6.939 3.056 1.00 0.00 H new ATOM 0 HB VAL A 50 -12.402 -5.617 1.966 1.00 0.00 H new ATOM 0 HG11 VAL A 50 -13.560 -6.833 3.843 1.00 0.00 H new ATOM 0 HG12 VAL A 50 -12.770 -7.958 2.713 1.00 0.00 H new ATOM 0 HG13 VAL A 50 -12.010 -7.590 4.280 1.00 0.00 H new ATOM 0 HG21 VAL A 50 -12.678 -4.652 4.281 1.00 0.00 H new ATOM 0 HG22 VAL A 50 -11.096 -5.332 4.729 1.00 0.00 H new ATOM 0 HG23 VAL A 50 -11.198 -4.059 3.490 1.00 0.00 H new ATOM 969 N LEU A 63 1.387 -14.182 5.900 1.00 0.00 N ATOM 970 CA LEU A 63 1.946 -12.977 5.275 1.00 0.00 C ATOM 971 C LEU A 63 0.876 -11.911 4.953 1.00 0.00 C ATOM 972 O LEU A 63 1.196 -10.731 4.800 1.00 0.00 O ATOM 973 CB LEU A 63 2.709 -13.405 3.995 1.00 0.00 C ATOM 974 CG LEU A 63 4.197 -13.027 3.923 1.00 0.00 C ATOM 975 CD1 LEU A 63 4.394 -11.518 3.982 1.00 0.00 C ATOM 976 CD2 LEU A 63 5.018 -13.679 5.038 1.00 0.00 C ATOM 0 HA LEU A 63 2.624 -12.503 5.984 1.00 0.00 H new ATOM 0 HB2 LEU A 63 2.627 -14.487 3.895 1.00 0.00 H new ATOM 0 HB3 LEU A 63 2.204 -12.966 3.134 1.00 0.00 H new ATOM 0 HG LEU A 63 4.553 -13.403 2.964 1.00 0.00 H new ATOM 0 HD11 LEU A 63 5.458 -11.288 3.929 1.00 0.00 H new ATOM 0 HD12 LEU A 63 3.879 -11.051 3.143 1.00 0.00 H new ATOM 0 HD13 LEU A 63 3.986 -11.134 4.917 1.00 0.00 H new ATOM 0 HD21 LEU A 63 6.062 -13.381 4.943 1.00 0.00 H new ATOM 0 HD22 LEU A 63 4.636 -13.358 6.007 1.00 0.00 H new ATOM 0 HD23 LEU A 63 4.942 -14.763 4.959 1.00 0.00 H new ATOM 988 N VAL A 64 -0.398 -12.303 4.862 1.00 0.00 N ATOM 989 CA VAL A 64 -1.527 -11.416 4.525 1.00 0.00 C ATOM 990 C VAL A 64 -1.937 -10.505 5.699 1.00 0.00 C ATOM 991 O VAL A 64 -2.403 -9.386 5.484 1.00 0.00 O ATOM 992 CB VAL A 64 -2.706 -12.253 3.981 1.00 0.00 C ATOM 993 CG1 VAL A 64 -3.938 -11.412 3.662 1.00 0.00 C ATOM 994 CG2 VAL A 64 -2.306 -12.972 2.683 1.00 0.00 C ATOM 0 H VAL A 64 -0.685 -13.268 5.024 1.00 0.00 H new ATOM 0 HA VAL A 64 -1.202 -10.735 3.738 1.00 0.00 H new ATOM 0 HB VAL A 64 -2.950 -12.960 4.774 1.00 0.00 H new ATOM 0 HG11 VAL A 64 -4.731 -12.057 3.284 1.00 0.00 H new ATOM 0 HG12 VAL A 64 -4.279 -10.909 4.567 1.00 0.00 H new ATOM 0 HG13 VAL A 64 -3.685 -10.668 2.907 1.00 0.00 H new ATOM 0 HG21 VAL A 64 -3.150 -13.556 2.316 1.00 0.00 H new ATOM 0 HG22 VAL A 64 -2.020 -12.235 1.932 1.00 0.00 H new ATOM 0 HG23 VAL A 64 -1.464 -13.635 2.879 1.00 0.00 H new ATOM 1004 N GLU A 65 -1.709 -10.928 6.946 1.00 0.00 N ATOM 1005 CA GLU A 65 -1.926 -10.110 8.155 1.00 0.00 C ATOM 1006 C GLU A 65 -1.111 -8.793 8.166 1.00 0.00 C ATOM 1007 O GLU A 65 -1.724 -7.720 8.201 1.00 0.00 O ATOM 1008 CB GLU A 65 -1.693 -10.950 9.427 1.00 0.00 C ATOM 1009 CG GLU A 65 -2.870 -11.890 9.724 1.00 0.00 C ATOM 1010 CD GLU A 65 -2.600 -12.766 10.965 1.00 0.00 C ATOM 1011 OE1 GLU A 65 -2.354 -12.218 12.069 1.00 0.00 O ATOM 1012 OE2 GLU A 65 -2.662 -14.017 10.857 1.00 0.00 O ATOM 0 H GLU A 65 -1.362 -11.865 7.153 1.00 0.00 H new ATOM 0 HA GLU A 65 -2.969 -9.795 8.139 1.00 0.00 H new ATOM 0 HB2 GLU A 65 -0.782 -11.537 9.311 1.00 0.00 H new ATOM 0 HB3 GLU A 65 -1.538 -10.285 10.276 1.00 0.00 H new ATOM 0 HG2 GLU A 65 -3.774 -11.302 9.883 1.00 0.00 H new ATOM 0 HG3 GLU A 65 -3.053 -12.529 8.860 1.00 0.00 H new ATOM 1019 N PRO A 66 0.240 -8.806 8.103 1.00 0.00 N ATOM 1020 CA PRO A 66 1.039 -7.576 8.038 1.00 0.00 C ATOM 1021 C PRO A 66 0.852 -6.788 6.728 1.00 0.00 C ATOM 1022 O PRO A 66 0.939 -5.559 6.745 1.00 0.00 O ATOM 1023 CB PRO A 66 2.493 -8.013 8.247 1.00 0.00 C ATOM 1024 CG PRO A 66 2.498 -9.471 7.791 1.00 0.00 C ATOM 1025 CD PRO A 66 1.115 -9.966 8.188 1.00 0.00 C ATOM 0 HA PRO A 66 0.714 -6.875 8.807 1.00 0.00 H new ATOM 0 HB2 PRO A 66 3.182 -7.407 7.660 1.00 0.00 H new ATOM 0 HB3 PRO A 66 2.794 -7.918 9.290 1.00 0.00 H new ATOM 0 HG2 PRO A 66 2.663 -9.556 6.717 1.00 0.00 H new ATOM 0 HG3 PRO A 66 3.286 -10.043 8.281 1.00 0.00 H new ATOM 0 HD2 PRO A 66 0.778 -10.760 7.522 1.00 0.00 H new ATOM 0 HD3 PRO A 66 1.122 -10.378 9.197 1.00 0.00 H new ATOM 1033 N LEU A 67 0.517 -7.448 5.611 1.00 0.00 N ATOM 1034 CA LEU A 67 0.109 -6.780 4.367 1.00 0.00 C ATOM 1035 C LEU A 67 -1.090 -5.848 4.604 1.00 0.00 C ATOM 1036 O LEU A 67 -1.043 -4.683 4.205 1.00 0.00 O ATOM 1037 CB LEU A 67 -0.124 -7.849 3.281 1.00 0.00 C ATOM 1038 CG LEU A 67 -0.696 -7.346 1.937 1.00 0.00 C ATOM 1039 CD1 LEU A 67 -0.218 -8.245 0.795 1.00 0.00 C ATOM 1040 CD2 LEU A 67 -2.230 -7.384 1.915 1.00 0.00 C ATOM 0 H LEU A 67 0.521 -8.466 5.544 1.00 0.00 H new ATOM 0 HA LEU A 67 0.901 -6.123 4.008 1.00 0.00 H new ATOM 0 HB2 LEU A 67 0.824 -8.349 3.084 1.00 0.00 H new ATOM 0 HB3 LEU A 67 -0.803 -8.601 3.682 1.00 0.00 H new ATOM 0 HG LEU A 67 -0.349 -6.320 1.817 1.00 0.00 H new ATOM 0 HD11 LEU A 67 -0.626 -7.883 -0.149 1.00 0.00 H new ATOM 0 HD12 LEU A 67 0.871 -8.228 0.750 1.00 0.00 H new ATOM 0 HD13 LEU A 67 -0.558 -9.266 0.969 1.00 0.00 H new ATOM 0 HD21 LEU A 67 -2.589 -7.022 0.952 1.00 0.00 H new ATOM 0 HD22 LEU A 67 -2.571 -8.408 2.068 1.00 0.00 H new ATOM 0 HD23 LEU A 67 -2.621 -6.749 2.710 1.00 0.00 H new ATOM 1052 N CYS A 68 -2.129 -6.314 5.306 1.00 0.00 N ATOM 1053 CA CYS A 68 -3.295 -5.497 5.659 1.00 0.00 C ATOM 1054 C CYS A 68 -2.900 -4.210 6.412 1.00 0.00 C ATOM 1055 O CYS A 68 -3.380 -3.126 6.068 1.00 0.00 O ATOM 1056 CB CYS A 68 -4.280 -6.362 6.459 1.00 0.00 C ATOM 1057 SG CYS A 68 -5.881 -5.514 6.595 1.00 0.00 S ATOM 0 H CYS A 68 -2.185 -7.274 5.647 1.00 0.00 H new ATOM 0 HA CYS A 68 -3.782 -5.157 4.745 1.00 0.00 H new ATOM 0 HB2 CYS A 68 -4.411 -7.327 5.969 1.00 0.00 H new ATOM 0 HB3 CYS A 68 -3.879 -6.561 7.453 1.00 0.00 H new ATOM 0 HG CYS A 68 -6.708 -6.254 7.272 1.00 0.00 H new ATOM 1063 N ARG A 69 -1.985 -4.305 7.393 1.00 0.00 N ATOM 1064 CA ARG A 69 -1.414 -3.151 8.118 1.00 0.00 C ATOM 1065 C ARG A 69 -0.732 -2.157 7.171 1.00 0.00 C ATOM 1066 O ARG A 69 -1.111 -0.987 7.139 1.00 0.00 O ATOM 1067 CB ARG A 69 -0.435 -3.603 9.223 1.00 0.00 C ATOM 1068 CG ARG A 69 -1.107 -4.340 10.392 1.00 0.00 C ATOM 1069 CD ARG A 69 -0.080 -4.843 11.420 1.00 0.00 C ATOM 1070 NE ARG A 69 0.668 -3.740 12.066 1.00 0.00 N ATOM 1071 CZ ARG A 69 1.812 -3.823 12.724 1.00 0.00 C ATOM 1072 NH1 ARG A 69 2.428 -4.957 12.905 1.00 0.00 N ATOM 1073 NH2 ARG A 69 2.368 -2.757 13.223 1.00 0.00 N ATOM 0 H ARG A 69 -1.614 -5.200 7.711 1.00 0.00 H new ATOM 0 HA ARG A 69 -2.250 -2.637 8.592 1.00 0.00 H new ATOM 0 HB2 ARG A 69 0.319 -4.255 8.782 1.00 0.00 H new ATOM 0 HB3 ARG A 69 0.087 -2.729 9.611 1.00 0.00 H new ATOM 0 HG2 ARG A 69 -1.815 -3.672 10.883 1.00 0.00 H new ATOM 0 HG3 ARG A 69 -1.679 -5.184 10.008 1.00 0.00 H new ATOM 0 HD2 ARG A 69 -0.593 -5.426 12.185 1.00 0.00 H new ATOM 0 HD3 ARG A 69 0.623 -5.514 10.927 1.00 0.00 H new ATOM 0 HE ARG A 69 0.254 -2.811 11.995 1.00 0.00 H new ATOM 0 HH11 ARG A 69 2.029 -5.819 12.534 1.00 0.00 H new ATOM 0 HH12 ARG A 69 3.309 -4.982 13.418 1.00 0.00 H new ATOM 0 HH21 ARG A 69 1.921 -1.847 13.108 1.00 0.00 H new ATOM 0 HH22 ARG A 69 3.251 -2.831 13.729 1.00 0.00 H new ATOM 1087 N ARG A 70 0.293 -2.593 6.424 1.00 0.00 N ATOM 1088 CA ARG A 70 1.132 -1.715 5.576 1.00 0.00 C ATOM 1089 C ARG A 70 0.366 -1.060 4.417 1.00 0.00 C ATOM 1090 O ARG A 70 0.636 0.101 4.102 1.00 0.00 O ATOM 1091 CB ARG A 70 2.371 -2.479 5.070 1.00 0.00 C ATOM 1092 CG ARG A 70 3.305 -3.069 6.152 1.00 0.00 C ATOM 1093 CD ARG A 70 3.942 -2.080 7.144 1.00 0.00 C ATOM 1094 NE ARG A 70 2.981 -1.535 8.124 1.00 0.00 N ATOM 1095 CZ ARG A 70 3.250 -0.755 9.156 1.00 0.00 C ATOM 1096 NH1 ARG A 70 4.471 -0.469 9.510 1.00 0.00 N ATOM 1097 NH2 ARG A 70 2.285 -0.240 9.863 1.00 0.00 N ATOM 0 H ARG A 70 0.570 -3.574 6.387 1.00 0.00 H new ATOM 0 HA ARG A 70 1.457 -0.891 6.211 1.00 0.00 H new ATOM 0 HB2 ARG A 70 2.032 -3.294 4.430 1.00 0.00 H new ATOM 0 HB3 ARG A 70 2.956 -1.805 4.444 1.00 0.00 H new ATOM 0 HG2 ARG A 70 2.738 -3.804 6.724 1.00 0.00 H new ATOM 0 HG3 ARG A 70 4.108 -3.607 5.649 1.00 0.00 H new ATOM 0 HD2 ARG A 70 4.750 -2.581 7.678 1.00 0.00 H new ATOM 0 HD3 ARG A 70 4.390 -1.256 6.588 1.00 0.00 H new ATOM 0 HE ARG A 70 2.002 -1.789 7.989 1.00 0.00 H new ATOM 0 HH11 ARG A 70 5.257 -0.851 8.984 1.00 0.00 H new ATOM 0 HH12 ARG A 70 4.641 0.137 10.313 1.00 0.00 H new ATOM 0 HH21 ARG A 70 1.314 -0.438 9.621 1.00 0.00 H new ATOM 0 HH22 ARG A 70 2.500 0.361 10.658 1.00 0.00 H new ATOM 1111 N LEU A 71 -0.617 -1.743 3.819 1.00 0.00 N ATOM 1112 CA LEU A 71 -1.499 -1.139 2.807 1.00 0.00 C ATOM 1113 C LEU A 71 -2.386 -0.020 3.385 1.00 0.00 C ATOM 1114 O LEU A 71 -2.549 1.020 2.742 1.00 0.00 O ATOM 1115 CB LEU A 71 -2.356 -2.208 2.103 1.00 0.00 C ATOM 1116 CG LEU A 71 -1.593 -3.232 1.236 1.00 0.00 C ATOM 1117 CD1 LEU A 71 -2.600 -4.133 0.521 1.00 0.00 C ATOM 1118 CD2 LEU A 71 -0.701 -2.600 0.169 1.00 0.00 C ATOM 0 H LEU A 71 -0.825 -2.721 4.019 1.00 0.00 H new ATOM 0 HA LEU A 71 -0.847 -0.677 2.066 1.00 0.00 H new ATOM 0 HB2 LEU A 71 -2.916 -2.753 2.863 1.00 0.00 H new ATOM 0 HB3 LEU A 71 -3.085 -1.701 1.472 1.00 0.00 H new ATOM 0 HG LEU A 71 -0.949 -3.784 1.920 1.00 0.00 H new ATOM 0 HD11 LEU A 71 -2.067 -4.859 -0.093 1.00 0.00 H new ATOM 0 HD12 LEU A 71 -3.207 -4.658 1.259 1.00 0.00 H new ATOM 0 HD13 LEU A 71 -3.246 -3.525 -0.113 1.00 0.00 H new ATOM 0 HD21 LEU A 71 -0.200 -3.385 -0.397 1.00 0.00 H new ATOM 0 HD22 LEU A 71 -1.311 -1.999 -0.505 1.00 0.00 H new ATOM 0 HD23 LEU A 71 0.045 -1.965 0.648 1.00 0.00 H new ATOM 1130 N ASN A 72 -2.931 -0.201 4.594 1.00 0.00 N ATOM 1131 CA ASN A 72 -3.784 0.783 5.274 1.00 0.00 C ATOM 1132 C ASN A 72 -3.053 2.119 5.539 1.00 0.00 C ATOM 1133 O ASN A 72 -3.637 3.191 5.370 1.00 0.00 O ATOM 1134 CB ASN A 72 -4.330 0.145 6.564 1.00 0.00 C ATOM 1135 CG ASN A 72 -5.407 0.987 7.230 1.00 0.00 C ATOM 1136 OD1 ASN A 72 -5.139 1.972 7.904 1.00 0.00 O ATOM 1137 ND2 ASN A 72 -6.662 0.625 7.077 1.00 0.00 N ATOM 0 H ASN A 72 -2.789 -1.052 5.138 1.00 0.00 H new ATOM 0 HA ASN A 72 -4.617 1.045 4.622 1.00 0.00 H new ATOM 0 HB2 ASN A 72 -4.737 -0.839 6.333 1.00 0.00 H new ATOM 0 HB3 ASN A 72 -3.509 -0.006 7.265 1.00 0.00 H new ATOM 0 HD21 ASN A 72 -7.406 1.165 7.519 1.00 0.00 H new ATOM 0 HD22 ASN A 72 -6.891 -0.195 6.516 1.00 0.00 H new ATOM 1144 N THR A 73 -1.760 2.064 5.881 1.00 0.00 N ATOM 1145 CA THR A 73 -0.894 3.238 6.093 1.00 0.00 C ATOM 1146 C THR A 73 -0.826 4.142 4.853 1.00 0.00 C ATOM 1147 O THR A 73 -1.164 5.325 4.925 1.00 0.00 O ATOM 1148 CB THR A 73 0.522 2.797 6.505 1.00 0.00 C ATOM 1149 OG1 THR A 73 0.478 1.829 7.536 1.00 0.00 O ATOM 1150 CG2 THR A 73 1.361 3.959 7.027 1.00 0.00 C ATOM 0 H THR A 73 -1.271 1.180 6.022 1.00 0.00 H new ATOM 0 HA THR A 73 -1.339 3.821 6.899 1.00 0.00 H new ATOM 0 HB THR A 73 0.973 2.387 5.601 1.00 0.00 H new ATOM 0 HG1 THR A 73 1.391 1.566 7.777 1.00 0.00 H new ATOM 0 HG21 THR A 73 2.351 3.597 7.305 1.00 0.00 H new ATOM 0 HG22 THR A 73 1.457 4.717 6.249 1.00 0.00 H new ATOM 0 HG23 THR A 73 0.876 4.395 7.901 1.00 0.00 H new ATOM 1158 N LEU A 74 -0.415 3.598 3.702 1.00 0.00 N ATOM 1159 CA LEU A 74 -0.317 4.341 2.434 1.00 0.00 C ATOM 1160 C LEU A 74 -1.685 4.724 1.847 1.00 0.00 C ATOM 1161 O LEU A 74 -1.783 5.756 1.182 1.00 0.00 O ATOM 1162 CB LEU A 74 0.503 3.523 1.419 1.00 0.00 C ATOM 1163 CG LEU A 74 1.979 3.937 1.318 1.00 0.00 C ATOM 1164 CD1 LEU A 74 2.711 3.841 2.649 1.00 0.00 C ATOM 1165 CD2 LEU A 74 2.722 3.040 0.328 1.00 0.00 C ATOM 0 H LEU A 74 -0.138 2.620 3.621 1.00 0.00 H new ATOM 0 HA LEU A 74 0.190 5.281 2.649 1.00 0.00 H new ATOM 0 HB2 LEU A 74 0.451 2.469 1.693 1.00 0.00 H new ATOM 0 HB3 LEU A 74 0.043 3.620 0.436 1.00 0.00 H new ATOM 0 HG LEU A 74 1.972 4.976 0.987 1.00 0.00 H new ATOM 0 HD11 LEU A 74 3.749 4.146 2.516 1.00 0.00 H new ATOM 0 HD12 LEU A 74 2.231 4.496 3.376 1.00 0.00 H new ATOM 0 HD13 LEU A 74 2.678 2.813 3.009 1.00 0.00 H new ATOM 0 HD21 LEU A 74 3.766 3.349 0.270 1.00 0.00 H new ATOM 0 HD22 LEU A 74 2.668 2.004 0.664 1.00 0.00 H new ATOM 0 HD23 LEU A 74 2.263 3.126 -0.657 1.00 0.00 H new ATOM 1177 N ASN A 75 -2.744 3.952 2.126 1.00 0.00 N ATOM 1178 CA ASN A 75 -4.124 4.288 1.747 1.00 0.00 C ATOM 1179 C ASN A 75 -4.524 5.695 2.229 1.00 0.00 C ATOM 1180 O ASN A 75 -5.049 6.475 1.437 1.00 0.00 O ATOM 1181 CB ASN A 75 -5.100 3.215 2.274 1.00 0.00 C ATOM 1182 CG ASN A 75 -5.502 2.197 1.224 1.00 0.00 C ATOM 1183 OD1 ASN A 75 -6.667 2.045 0.900 1.00 0.00 O ATOM 1184 ND2 ASN A 75 -4.563 1.463 0.672 1.00 0.00 N ATOM 0 H ASN A 75 -2.666 3.067 2.627 1.00 0.00 H new ATOM 0 HA ASN A 75 -4.180 4.300 0.658 1.00 0.00 H new ATOM 0 HB2 ASN A 75 -4.638 2.696 3.114 1.00 0.00 H new ATOM 0 HB3 ASN A 75 -5.996 3.705 2.655 1.00 0.00 H new ATOM 0 HD21 ASN A 75 -4.808 0.764 -0.029 1.00 0.00 H new ATOM 0 HD22 ASN A 75 -3.589 1.592 0.945 1.00 0.00 H new ATOM 1191 N LYS A 76 -4.235 6.050 3.491 1.00 0.00 N ATOM 1192 CA LYS A 76 -4.504 7.392 4.042 1.00 0.00 C ATOM 1193 C LYS A 76 -3.826 8.506 3.231 1.00 0.00 C ATOM 1194 O LYS A 76 -4.495 9.452 2.818 1.00 0.00 O ATOM 1195 CB LYS A 76 -4.143 7.424 5.538 1.00 0.00 C ATOM 1196 CG LYS A 76 -4.343 8.819 6.164 1.00 0.00 C ATOM 1197 CD LYS A 76 -4.651 8.767 7.669 1.00 0.00 C ATOM 1198 CE LYS A 76 -6.117 8.366 7.899 1.00 0.00 C ATOM 1199 NZ LYS A 76 -6.454 8.300 9.345 1.00 0.00 N ATOM 0 H LYS A 76 -3.806 5.413 4.162 1.00 0.00 H new ATOM 0 HA LYS A 76 -5.571 7.595 3.955 1.00 0.00 H new ATOM 0 HB2 LYS A 76 -4.756 6.698 6.072 1.00 0.00 H new ATOM 0 HB3 LYS A 76 -3.104 7.118 5.664 1.00 0.00 H new ATOM 0 HG2 LYS A 76 -3.444 9.415 6.004 1.00 0.00 H new ATOM 0 HG3 LYS A 76 -5.158 9.328 5.650 1.00 0.00 H new ATOM 0 HD2 LYS A 76 -3.990 8.051 8.158 1.00 0.00 H new ATOM 0 HD3 LYS A 76 -4.458 9.740 8.121 1.00 0.00 H new ATOM 0 HE2 LYS A 76 -6.771 9.085 7.406 1.00 0.00 H new ATOM 0 HE3 LYS A 76 -6.305 7.396 7.438 1.00 0.00 H new ATOM 0 HZ1 LYS A 76 -7.451 8.026 9.457 1.00 0.00 H new ATOM 0 HZ2 LYS A 76 -5.847 7.596 9.811 1.00 0.00 H new ATOM 0 HZ3 LYS A 76 -6.300 9.232 9.780 1.00 0.00 H new ATOM 1213 N CYS A 77 -2.523 8.384 2.965 1.00 0.00 N ATOM 1214 CA CYS A 77 -1.766 9.362 2.174 1.00 0.00 C ATOM 1215 C CYS A 77 -2.293 9.479 0.725 1.00 0.00 C ATOM 1216 O CYS A 77 -2.460 10.586 0.216 1.00 0.00 O ATOM 1217 CB CYS A 77 -0.275 8.995 2.224 1.00 0.00 C ATOM 1218 SG CYS A 77 0.745 10.451 1.847 1.00 0.00 S ATOM 0 H CYS A 77 -1.959 7.600 3.293 1.00 0.00 H new ATOM 0 HA CYS A 77 -1.902 10.352 2.610 1.00 0.00 H new ATOM 0 HB2 CYS A 77 -0.021 8.610 3.212 1.00 0.00 H new ATOM 0 HB3 CYS A 77 -0.065 8.200 1.509 1.00 0.00 H new ATOM 0 HG CYS A 77 2.002 10.124 1.895 1.00 0.00 H new ATOM 1224 N ALA A 78 -2.608 8.349 0.079 1.00 0.00 N ATOM 1225 CA ALA A 78 -3.178 8.294 -1.271 1.00 0.00 C ATOM 1226 C ALA A 78 -4.582 8.936 -1.369 1.00 0.00 C ATOM 1227 O ALA A 78 -4.833 9.733 -2.275 1.00 0.00 O ATOM 1228 CB ALA A 78 -3.197 6.831 -1.732 1.00 0.00 C ATOM 0 H ALA A 78 -2.470 7.426 0.491 1.00 0.00 H new ATOM 0 HA ALA A 78 -2.547 8.889 -1.932 1.00 0.00 H new ATOM 0 HB1 ALA A 78 -3.618 6.771 -2.735 1.00 0.00 H new ATOM 0 HB2 ALA A 78 -2.180 6.439 -1.742 1.00 0.00 H new ATOM 0 HB3 ALA A 78 -3.806 6.242 -1.047 1.00 0.00 H new