USER MOD reduce.3.24.130724 H: found=0, std=0, add=446, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 434 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 43 HIS : no HD1:sc= -0.108 X(o=0.31,f=0.27) USER MOD Set 1.2: A 57 SER OG : rot 56:sc= 0.422 USER MOD Set 2.1: A 45 CYS SG : rot 143:sc= 0.722 USER MOD Set 2.2: A 47 ASN : amide:sc= -0.377 K(o=1.7,f=0.73) USER MOD Set 2.3: A 48 CYS SG : rot -57:sc= 0.829 USER MOD Set 2.4: A 50 HIS : no HD1:sc= 0 X(o=1.7,f=1.7) USER MOD Set 2.5: A 73 CYS SG : rot -127:sc= 0.501 USER MOD Set 2.6: A 76 CYS SG : rot 88:sc= 0.00592 USER MOD Set 3.1: A 29 CYS SG : rot 146:sc= 0.873 USER MOD Set 3.2: A 31 GLN : amide:sc=-0.00597 X(o=3.7,f=3.8) USER MOD Set 3.3: A 32 CYS SG : rot 138:sc= 0.829 USER MOD Set 3.4: A 53 CYS SG : rot -42:sc= 1.36 USER MOD Set 3.5: A 56 CYS SG : rot 146:sc= 0.67 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 HIS : no HD1:sc= -0.28 K(o=-0.28,f=-3!) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 39 SER OG : rot 180:sc= 0.0933 USER MOD Single : A 42 LYS NZ :NH3+ -118:sc= 0.7 (180deg=0) USER MOD Single : A 44 HIS : no HD1:sc= -0.955 K(o=-0.96,f=-1.5) USER MOD Single : A 54 ASN : amide:sc= 0 X(o=0,f=-0.14) USER MOD Single : A 55 THR OG1 : rot 180:sc= 0.00886 USER MOD Single : A 58 SER OG : rot -48:sc= 1.14 USER MOD Single : A 59 ASN : amide:sc= -1.51 X(o=-1.5,f=-1.4) USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 66 TYR OH : rot 180:sc= 0 USER MOD Single : A 68 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 75 SER OG : rot 180:sc= 0 USER MOD Single : A 77 HIS :FLIP no HD1:sc= -1.98 F(o=-2.5!,f=-2) USER MOD Single : A 78 THR OG1 : rot 86:sc= 0.0431 USER MOD Single : A 82 GLN : amide:sc= -0.023 X(o=-0.023,f=0) USER MOD ----------------------------------------------------------------- ATOM 358 N ALA A 26 1.500 12.671 8.750 1.00 0.00 N ATOM 359 CA ALA A 26 2.224 11.441 9.045 1.00 0.00 C ATOM 360 C ALA A 26 3.605 11.449 8.399 1.00 0.00 C ATOM 361 O ALA A 26 3.747 11.752 7.213 1.00 0.00 O ATOM 362 CB ALA A 26 1.427 10.234 8.574 1.00 0.00 C ATOM 0 HA ALA A 26 2.357 11.377 10.125 1.00 0.00 H new ATOM 0 HB1 ALA A 26 1.980 9.322 8.801 1.00 0.00 H new ATOM 0 HB2 ALA A 26 0.465 10.212 9.085 1.00 0.00 H new ATOM 0 HB3 ALA A 26 1.265 10.302 7.498 1.00 0.00 H new ATOM 368 N THR A 27 4.624 11.117 9.186 1.00 0.00 N ATOM 369 CA THR A 27 5.994 11.088 8.691 1.00 0.00 C ATOM 370 C THR A 27 6.479 9.655 8.499 1.00 0.00 C ATOM 371 O THR A 27 7.346 9.389 7.666 1.00 0.00 O ATOM 372 CB THR A 27 6.953 11.818 9.650 1.00 0.00 C ATOM 373 OG1 THR A 27 6.437 13.117 9.964 1.00 0.00 O ATOM 374 CG2 THR A 27 8.337 11.952 9.034 1.00 0.00 C ATOM 0 H THR A 27 4.526 10.864 10.169 1.00 0.00 H new ATOM 0 HA THR A 27 5.994 11.601 7.729 1.00 0.00 H new ATOM 0 HB THR A 27 7.035 11.229 10.564 1.00 0.00 H new ATOM 0 HG1 THR A 27 7.051 13.574 10.575 1.00 0.00 H new ATOM 0 HG21 THR A 27 8.996 12.471 9.730 1.00 0.00 H new ATOM 0 HG22 THR A 27 8.739 10.961 8.823 1.00 0.00 H new ATOM 0 HG23 THR A 27 8.269 12.520 8.106 1.00 0.00 H new ATOM 382 N HIS A 28 5.914 8.735 9.275 1.00 0.00 N ATOM 383 CA HIS A 28 6.289 7.328 9.188 1.00 0.00 C ATOM 384 C HIS A 28 5.079 6.463 8.849 1.00 0.00 C ATOM 385 O HIS A 28 3.934 6.895 8.993 1.00 0.00 O ATOM 386 CB HIS A 28 6.910 6.862 10.506 1.00 0.00 C ATOM 387 CG HIS A 28 8.211 7.532 10.824 1.00 0.00 C ATOM 388 ND1 HIS A 28 8.345 8.900 10.940 1.00 0.00 N ATOM 389 CD2 HIS A 28 9.441 7.015 11.054 1.00 0.00 C ATOM 390 CE1 HIS A 28 9.601 9.195 11.225 1.00 0.00 C ATOM 391 NE2 HIS A 28 10.286 8.068 11.300 1.00 0.00 N ATOM 0 H HIS A 28 5.196 8.938 9.970 1.00 0.00 H new ATOM 0 HA HIS A 28 7.024 7.222 8.390 1.00 0.00 H new ATOM 0 HB2 HIS A 28 6.206 7.050 11.317 1.00 0.00 H new ATOM 0 HB3 HIS A 28 7.066 5.784 10.464 1.00 0.00 H new ATOM 0 HD2 HIS A 28 9.708 5.968 11.045 1.00 0.00 H new ATOM 0 HE1 HIS A 28 10.000 10.188 11.372 1.00 0.00 H new ATOM 0 HE2 HIS A 28 11.282 7.993 11.507 1.00 0.00 H new ATOM 399 N CYS A 29 5.339 5.241 8.398 1.00 0.00 N ATOM 400 CA CYS A 29 4.272 4.315 8.037 1.00 0.00 C ATOM 401 C CYS A 29 3.465 3.908 9.267 1.00 0.00 C ATOM 402 O CYS A 29 3.995 3.848 10.377 1.00 0.00 O ATOM 403 CB CYS A 29 4.853 3.072 7.361 1.00 0.00 C ATOM 404 SG CYS A 29 3.600 1.954 6.657 1.00 0.00 S ATOM 0 H CYS A 29 6.280 4.868 8.274 1.00 0.00 H new ATOM 0 HA CYS A 29 3.606 4.822 7.339 1.00 0.00 H new ATOM 0 HB2 CYS A 29 5.531 3.387 6.567 1.00 0.00 H new ATOM 0 HB3 CYS A 29 5.448 2.521 8.089 1.00 0.00 H new ATOM 0 HG CYS A 29 4.069 1.401 5.578 1.00 0.00 H new ATOM 409 N ARG A 30 2.182 3.629 9.061 1.00 0.00 N ATOM 410 CA ARG A 30 1.303 3.229 10.152 1.00 0.00 C ATOM 411 C ARG A 30 1.226 1.708 10.259 1.00 0.00 C ATOM 412 O ARG A 30 0.150 1.144 10.455 1.00 0.00 O ATOM 413 CB ARG A 30 -0.098 3.807 9.945 1.00 0.00 C ATOM 414 CG ARG A 30 -0.767 4.260 11.233 1.00 0.00 C ATOM 415 CD ARG A 30 -1.408 3.094 11.968 1.00 0.00 C ATOM 416 NE ARG A 30 -2.257 3.541 13.069 1.00 0.00 N ATOM 417 CZ ARG A 30 -3.198 2.786 13.625 1.00 0.00 C ATOM 418 NH1 ARG A 30 -3.410 1.554 13.185 1.00 0.00 N ATOM 419 NH2 ARG A 30 -3.930 3.264 14.623 1.00 0.00 N ATOM 0 H ARG A 30 1.729 3.673 8.148 1.00 0.00 H new ATOM 0 HA ARG A 30 1.717 3.621 11.081 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -0.035 4.653 9.261 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -0.725 3.055 9.465 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -0.030 4.737 11.879 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -1.525 5.010 11.006 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -2.002 2.507 11.268 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -0.629 2.437 12.355 1.00 0.00 H new ATOM 0 HE ARG A 30 -2.120 4.485 13.431 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -2.850 1.183 12.417 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -4.133 0.977 13.614 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -3.770 4.212 14.964 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -4.652 2.683 15.049 1.00 0.00 H new ATOM 433 N GLN A 31 2.375 1.053 10.128 1.00 0.00 N ATOM 434 CA GLN A 31 2.437 -0.402 10.208 1.00 0.00 C ATOM 435 C GLN A 31 3.883 -0.886 10.214 1.00 0.00 C ATOM 436 O GLN A 31 4.227 -1.839 10.914 1.00 0.00 O ATOM 437 CB GLN A 31 1.681 -1.031 9.037 1.00 0.00 C ATOM 438 CG GLN A 31 1.780 -2.548 8.993 1.00 0.00 C ATOM 439 CD GLN A 31 0.612 -3.188 8.269 1.00 0.00 C ATOM 440 OE1 GLN A 31 -0.510 -3.214 8.778 1.00 0.00 O ATOM 441 NE2 GLN A 31 0.868 -3.710 7.075 1.00 0.00 N ATOM 0 H GLN A 31 3.275 1.506 9.966 1.00 0.00 H new ATOM 0 HA GLN A 31 1.967 -0.709 11.142 1.00 0.00 H new ATOM 0 HB2 GLN A 31 0.631 -0.745 9.098 1.00 0.00 H new ATOM 0 HB3 GLN A 31 2.069 -0.623 8.104 1.00 0.00 H new ATOM 0 HG2 GLN A 31 2.709 -2.834 8.500 1.00 0.00 H new ATOM 0 HG3 GLN A 31 1.828 -2.935 10.011 1.00 0.00 H new ATOM 0 HE21 GLN A 31 1.812 -3.666 6.691 1.00 0.00 H new ATOM 0 HE22 GLN A 31 0.121 -4.154 6.542 1.00 0.00 H new ATOM 450 N CYS A 32 4.726 -0.223 9.430 1.00 0.00 N ATOM 451 CA CYS A 32 6.136 -0.586 9.343 1.00 0.00 C ATOM 452 C CYS A 32 6.976 0.267 10.290 1.00 0.00 C ATOM 453 O CYS A 32 8.042 -0.153 10.738 1.00 0.00 O ATOM 454 CB CYS A 32 6.639 -0.421 7.908 1.00 0.00 C ATOM 455 SG CYS A 32 5.705 -1.384 6.677 1.00 0.00 S ATOM 0 H CYS A 32 4.458 0.569 8.846 1.00 0.00 H new ATOM 0 HA CYS A 32 6.236 -1.631 9.638 1.00 0.00 H new ATOM 0 HB2 CYS A 32 6.594 0.634 7.638 1.00 0.00 H new ATOM 0 HB3 CYS A 32 7.687 -0.717 7.866 1.00 0.00 H new ATOM 0 HG CYS A 32 5.512 -0.660 5.615 1.00 0.00 H new ATOM 460 N GLU A 33 6.486 1.466 10.589 1.00 0.00 N ATOM 461 CA GLU A 33 7.192 2.378 11.482 1.00 0.00 C ATOM 462 C GLU A 33 8.542 2.779 10.894 1.00 0.00 C ATOM 463 O GLU A 33 9.545 2.851 11.604 1.00 0.00 O ATOM 464 CB GLU A 33 7.393 1.730 12.854 1.00 0.00 C ATOM 465 CG GLU A 33 6.145 1.053 13.395 1.00 0.00 C ATOM 466 CD GLU A 33 6.334 0.523 14.803 1.00 0.00 C ATOM 467 OE1 GLU A 33 7.462 0.102 15.133 1.00 0.00 O ATOM 468 OE2 GLU A 33 5.352 0.528 15.575 1.00 0.00 O ATOM 0 H GLU A 33 5.604 1.828 10.227 1.00 0.00 H new ATOM 0 HA GLU A 33 6.584 3.276 11.597 1.00 0.00 H new ATOM 0 HB2 GLU A 33 8.195 0.995 12.785 1.00 0.00 H new ATOM 0 HB3 GLU A 33 7.719 2.492 13.562 1.00 0.00 H new ATOM 0 HG2 GLU A 33 5.318 1.763 13.386 1.00 0.00 H new ATOM 0 HG3 GLU A 33 5.867 0.231 12.735 1.00 0.00 H new ATOM 475 N LYS A 34 8.560 3.038 9.591 1.00 0.00 N ATOM 476 CA LYS A 34 9.785 3.432 8.905 1.00 0.00 C ATOM 477 C LYS A 34 9.606 4.773 8.200 1.00 0.00 C ATOM 478 O LYS A 34 8.578 5.021 7.571 1.00 0.00 O ATOM 479 CB LYS A 34 10.193 2.361 7.891 1.00 0.00 C ATOM 480 CG LYS A 34 11.001 1.226 8.497 1.00 0.00 C ATOM 481 CD LYS A 34 12.333 1.049 7.787 1.00 0.00 C ATOM 482 CE LYS A 34 12.781 -0.404 7.797 1.00 0.00 C ATOM 483 NZ LYS A 34 12.445 -1.097 6.522 1.00 0.00 N ATOM 0 H LYS A 34 7.739 2.982 8.988 1.00 0.00 H new ATOM 0 HA LYS A 34 10.573 3.536 9.651 1.00 0.00 H new ATOM 0 HB2 LYS A 34 9.296 1.950 7.428 1.00 0.00 H new ATOM 0 HB3 LYS A 34 10.776 2.828 7.097 1.00 0.00 H new ATOM 0 HG2 LYS A 34 11.175 1.426 9.554 1.00 0.00 H new ATOM 0 HG3 LYS A 34 10.430 0.299 8.438 1.00 0.00 H new ATOM 0 HD2 LYS A 34 12.247 1.397 6.758 1.00 0.00 H new ATOM 0 HD3 LYS A 34 13.089 1.667 8.271 1.00 0.00 H new ATOM 0 HE2 LYS A 34 13.857 -0.451 7.963 1.00 0.00 H new ATOM 0 HE3 LYS A 34 12.307 -0.924 8.629 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 12.767 -2.085 6.569 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 11.416 -1.075 6.376 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 12.918 -0.616 5.730 1.00 0.00 H new ATOM 497 N GLU A 35 10.614 5.632 8.309 1.00 0.00 N ATOM 498 CA GLU A 35 10.568 6.947 7.681 1.00 0.00 C ATOM 499 C GLU A 35 10.331 6.824 6.179 1.00 0.00 C ATOM 500 O GLU A 35 10.898 5.953 5.519 1.00 0.00 O ATOM 501 CB GLU A 35 11.868 7.709 7.943 1.00 0.00 C ATOM 502 CG GLU A 35 11.957 9.034 7.205 1.00 0.00 C ATOM 503 CD GLU A 35 12.842 10.040 7.916 1.00 0.00 C ATOM 504 OE1 GLU A 35 13.741 9.610 8.668 1.00 0.00 O ATOM 505 OE2 GLU A 35 12.636 11.255 7.719 1.00 0.00 O ATOM 0 H GLU A 35 11.472 5.441 8.826 1.00 0.00 H new ATOM 0 HA GLU A 35 9.737 7.501 8.119 1.00 0.00 H new ATOM 0 HB2 GLU A 35 11.962 7.892 9.013 1.00 0.00 H new ATOM 0 HB3 GLU A 35 12.711 7.083 7.651 1.00 0.00 H new ATOM 0 HG2 GLU A 35 12.344 8.861 6.201 1.00 0.00 H new ATOM 0 HG3 GLU A 35 10.956 9.451 7.093 1.00 0.00 H new ATOM 512 N PHE A 36 9.490 7.704 5.644 1.00 0.00 N ATOM 513 CA PHE A 36 9.177 7.693 4.220 1.00 0.00 C ATOM 514 C PHE A 36 10.353 8.218 3.400 1.00 0.00 C ATOM 515 O PHE A 36 11.006 9.188 3.783 1.00 0.00 O ATOM 516 CB PHE A 36 7.931 8.538 3.944 1.00 0.00 C ATOM 517 CG PHE A 36 6.652 7.875 4.367 1.00 0.00 C ATOM 518 CD1 PHE A 36 6.342 6.597 3.932 1.00 0.00 C ATOM 519 CD2 PHE A 36 5.759 8.531 5.199 1.00 0.00 C ATOM 520 CE1 PHE A 36 5.165 5.985 4.320 1.00 0.00 C ATOM 521 CE2 PHE A 36 4.580 7.924 5.590 1.00 0.00 C ATOM 522 CZ PHE A 36 4.283 6.649 5.151 1.00 0.00 C ATOM 0 H PHE A 36 9.014 8.433 6.175 1.00 0.00 H new ATOM 0 HA PHE A 36 8.982 6.662 3.924 1.00 0.00 H new ATOM 0 HB2 PHE A 36 8.026 9.491 4.464 1.00 0.00 H new ATOM 0 HB3 PHE A 36 7.881 8.760 2.878 1.00 0.00 H new ATOM 0 HD1 PHE A 36 7.028 6.073 3.283 1.00 0.00 H new ATOM 0 HD2 PHE A 36 5.987 9.528 5.546 1.00 0.00 H new ATOM 0 HE1 PHE A 36 4.935 4.988 3.974 1.00 0.00 H new ATOM 0 HE2 PHE A 36 3.892 8.447 6.238 1.00 0.00 H new ATOM 0 HZ PHE A 36 3.364 6.172 5.456 1.00 0.00 H new ATOM 532 N SER A 37 10.616 7.568 2.271 1.00 0.00 N ATOM 533 CA SER A 37 11.715 7.965 1.399 1.00 0.00 C ATOM 534 C SER A 37 11.188 8.564 0.099 1.00 0.00 C ATOM 535 O SER A 37 9.979 8.607 -0.132 1.00 0.00 O ATOM 536 CB SER A 37 12.611 6.764 1.094 1.00 0.00 C ATOM 537 OG SER A 37 12.616 5.844 2.172 1.00 0.00 O ATOM 0 H SER A 37 10.083 6.764 1.939 1.00 0.00 H new ATOM 0 HA SER A 37 12.301 8.724 1.917 1.00 0.00 H new ATOM 0 HB2 SER A 37 12.262 6.267 0.189 1.00 0.00 H new ATOM 0 HB3 SER A 37 13.628 7.105 0.898 1.00 0.00 H new ATOM 0 HG SER A 37 13.195 5.085 1.951 1.00 0.00 H new ATOM 543 N ILE A 38 12.103 9.026 -0.747 1.00 0.00 N ATOM 544 CA ILE A 38 11.731 9.622 -2.024 1.00 0.00 C ATOM 545 C ILE A 38 11.072 8.595 -2.938 1.00 0.00 C ATOM 546 O ILE A 38 10.080 8.889 -3.606 1.00 0.00 O ATOM 547 CB ILE A 38 12.954 10.222 -2.742 1.00 0.00 C ATOM 548 CG1 ILE A 38 13.663 11.229 -1.835 1.00 0.00 C ATOM 549 CG2 ILE A 38 12.532 10.882 -4.046 1.00 0.00 C ATOM 550 CD1 ILE A 38 15.070 10.818 -1.459 1.00 0.00 C ATOM 0 H ILE A 38 13.107 8.999 -0.571 1.00 0.00 H new ATOM 0 HA ILE A 38 11.021 10.419 -1.806 1.00 0.00 H new ATOM 0 HB ILE A 38 13.651 9.417 -2.974 1.00 0.00 H new ATOM 0 HG12 ILE A 38 13.697 12.196 -2.337 1.00 0.00 H new ATOM 0 HG13 ILE A 38 13.077 11.362 -0.926 1.00 0.00 H new ATOM 0 HG21 ILE A 38 13.408 11.301 -4.542 1.00 0.00 H new ATOM 0 HG22 ILE A 38 12.068 10.140 -4.696 1.00 0.00 H new ATOM 0 HG23 ILE A 38 11.818 11.678 -3.836 1.00 0.00 H new ATOM 0 HD11 ILE A 38 15.512 11.579 -0.815 1.00 0.00 H new ATOM 0 HD12 ILE A 38 15.042 9.866 -0.929 1.00 0.00 H new ATOM 0 HD13 ILE A 38 15.672 10.713 -2.362 1.00 0.00 H new ATOM 562 N SER A 39 11.629 7.388 -2.963 1.00 0.00 N ATOM 563 CA SER A 39 11.096 6.317 -3.797 1.00 0.00 C ATOM 564 C SER A 39 9.925 5.623 -3.108 1.00 0.00 C ATOM 565 O SER A 39 9.043 5.071 -3.765 1.00 0.00 O ATOM 566 CB SER A 39 12.191 5.297 -4.115 1.00 0.00 C ATOM 567 OG SER A 39 13.123 5.200 -3.052 1.00 0.00 O ATOM 0 H SER A 39 12.449 7.128 -2.415 1.00 0.00 H new ATOM 0 HA SER A 39 10.738 6.759 -4.727 1.00 0.00 H new ATOM 0 HB2 SER A 39 11.741 4.321 -4.298 1.00 0.00 H new ATOM 0 HB3 SER A 39 12.707 5.587 -5.030 1.00 0.00 H new ATOM 0 HG SER A 39 13.811 4.540 -3.280 1.00 0.00 H new ATOM 573 N ARG A 40 9.924 5.657 -1.779 1.00 0.00 N ATOM 574 CA ARG A 40 8.862 5.031 -1.000 1.00 0.00 C ATOM 575 C ARG A 40 7.833 6.066 -0.553 1.00 0.00 C ATOM 576 O ARG A 40 7.765 6.420 0.624 1.00 0.00 O ATOM 577 CB ARG A 40 9.449 4.320 0.221 1.00 0.00 C ATOM 578 CG ARG A 40 8.525 3.269 0.815 1.00 0.00 C ATOM 579 CD ARG A 40 8.518 1.998 -0.020 1.00 0.00 C ATOM 580 NE ARG A 40 9.420 0.984 0.519 1.00 0.00 N ATOM 581 CZ ARG A 40 9.679 -0.168 -0.090 1.00 0.00 C ATOM 582 NH1 ARG A 40 9.108 -0.450 -1.253 1.00 0.00 N ATOM 583 NH2 ARG A 40 10.512 -1.040 0.464 1.00 0.00 N ATOM 0 H ARG A 40 10.646 6.111 -1.220 1.00 0.00 H new ATOM 0 HA ARG A 40 8.363 4.299 -1.635 1.00 0.00 H new ATOM 0 HB2 ARG A 40 10.390 3.847 -0.062 1.00 0.00 H new ATOM 0 HB3 ARG A 40 9.682 5.061 0.986 1.00 0.00 H new ATOM 0 HG2 ARG A 40 8.843 3.036 1.831 1.00 0.00 H new ATOM 0 HG3 ARG A 40 7.513 3.668 0.881 1.00 0.00 H new ATOM 0 HD2 ARG A 40 7.505 1.597 -0.061 1.00 0.00 H new ATOM 0 HD3 ARG A 40 8.809 2.235 -1.043 1.00 0.00 H new ATOM 0 HE ARG A 40 9.876 1.170 1.412 1.00 0.00 H new ATOM 0 HH11 ARG A 40 8.468 0.218 -1.682 1.00 0.00 H new ATOM 0 HH12 ARG A 40 9.309 -1.335 -1.718 1.00 0.00 H new ATOM 0 HH21 ARG A 40 10.954 -0.826 1.358 1.00 0.00 H new ATOM 0 HH22 ARG A 40 10.710 -1.924 -0.004 1.00 0.00 H new ATOM 597 N ARG A 41 7.036 6.547 -1.501 1.00 0.00 N ATOM 598 CA ARG A 41 6.012 7.542 -1.206 1.00 0.00 C ATOM 599 C ARG A 41 4.862 6.922 -0.417 1.00 0.00 C ATOM 600 O ARG A 41 4.743 5.699 -0.330 1.00 0.00 O ATOM 601 CB ARG A 41 5.481 8.158 -2.501 1.00 0.00 C ATOM 602 CG ARG A 41 6.439 9.149 -3.142 1.00 0.00 C ATOM 603 CD ARG A 41 6.298 10.535 -2.532 1.00 0.00 C ATOM 604 NE ARG A 41 5.646 11.471 -3.444 1.00 0.00 N ATOM 605 CZ ARG A 41 6.212 11.928 -4.555 1.00 0.00 C ATOM 606 NH1 ARG A 41 7.434 11.538 -4.890 1.00 0.00 N ATOM 607 NH2 ARG A 41 5.555 12.778 -5.334 1.00 0.00 N ATOM 0 H ARG A 41 7.080 6.264 -2.480 1.00 0.00 H new ATOM 0 HA ARG A 41 6.467 8.325 -0.599 1.00 0.00 H new ATOM 0 HB2 ARG A 41 5.268 7.360 -3.212 1.00 0.00 H new ATOM 0 HB3 ARG A 41 4.536 8.661 -2.294 1.00 0.00 H new ATOM 0 HG2 ARG A 41 7.464 8.798 -3.018 1.00 0.00 H new ATOM 0 HG3 ARG A 41 6.247 9.201 -4.214 1.00 0.00 H new ATOM 0 HD2 ARG A 41 5.722 10.468 -1.609 1.00 0.00 H new ATOM 0 HD3 ARG A 41 7.284 10.916 -2.266 1.00 0.00 H new ATOM 0 HE ARG A 41 4.705 11.791 -3.215 1.00 0.00 H new ATOM 0 HH11 ARG A 41 7.942 10.885 -4.294 1.00 0.00 H new ATOM 0 HH12 ARG A 41 7.866 11.891 -5.744 1.00 0.00 H new ATOM 0 HH21 ARG A 41 4.615 13.081 -5.080 1.00 0.00 H new ATOM 0 HH22 ARG A 41 5.990 13.129 -6.187 1.00 0.00 H new ATOM 621 N LYS A 42 4.019 7.772 0.158 1.00 0.00 N ATOM 622 CA LYS A 42 2.878 7.310 0.940 1.00 0.00 C ATOM 623 C LYS A 42 1.614 7.270 0.087 1.00 0.00 C ATOM 624 O LYS A 42 1.510 7.973 -0.919 1.00 0.00 O ATOM 625 CB LYS A 42 2.661 8.220 2.151 1.00 0.00 C ATOM 626 CG LYS A 42 2.555 9.692 1.794 1.00 0.00 C ATOM 627 CD LYS A 42 2.054 10.516 2.968 1.00 0.00 C ATOM 628 CE LYS A 42 3.187 11.275 3.640 1.00 0.00 C ATOM 629 NZ LYS A 42 2.681 12.375 4.507 1.00 0.00 N ATOM 0 H LYS A 42 4.104 8.787 0.097 1.00 0.00 H new ATOM 0 HA LYS A 42 3.093 6.299 1.287 1.00 0.00 H new ATOM 0 HB2 LYS A 42 1.751 7.913 2.667 1.00 0.00 H new ATOM 0 HB3 LYS A 42 3.486 8.083 2.850 1.00 0.00 H new ATOM 0 HG2 LYS A 42 3.531 10.062 1.479 1.00 0.00 H new ATOM 0 HG3 LYS A 42 1.879 9.814 0.948 1.00 0.00 H new ATOM 0 HD2 LYS A 42 1.297 11.220 2.623 1.00 0.00 H new ATOM 0 HD3 LYS A 42 1.572 9.861 3.694 1.00 0.00 H new ATOM 0 HE2 LYS A 42 3.781 10.585 4.239 1.00 0.00 H new ATOM 0 HE3 LYS A 42 3.849 11.688 2.879 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 3.029 13.287 4.149 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 1.641 12.373 4.498 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 3.019 12.233 5.480 1.00 0.00 H new ATOM 643 N HIS A 43 0.656 6.446 0.496 1.00 0.00 N ATOM 644 CA HIS A 43 -0.603 6.317 -0.230 1.00 0.00 C ATOM 645 C HIS A 43 -1.792 6.430 0.719 1.00 0.00 C ATOM 646 O HIS A 43 -1.854 5.741 1.738 1.00 0.00 O ATOM 647 CB HIS A 43 -0.654 4.981 -0.972 1.00 0.00 C ATOM 648 CG HIS A 43 0.285 4.906 -2.137 1.00 0.00 C ATOM 649 ND1 HIS A 43 0.059 5.564 -3.328 1.00 0.00 N ATOM 650 CD2 HIS A 43 1.458 4.248 -2.288 1.00 0.00 C ATOM 651 CE1 HIS A 43 1.052 5.311 -4.162 1.00 0.00 C ATOM 652 NE2 HIS A 43 1.914 4.516 -3.555 1.00 0.00 N ATOM 0 H HIS A 43 0.727 5.857 1.326 1.00 0.00 H new ATOM 0 HA HIS A 43 -0.660 7.129 -0.955 1.00 0.00 H new ATOM 0 HB2 HIS A 43 -0.418 4.178 -0.274 1.00 0.00 H new ATOM 0 HB3 HIS A 43 -1.671 4.809 -1.324 1.00 0.00 H new ATOM 0 HD2 HIS A 43 1.945 3.628 -1.550 1.00 0.00 H new ATOM 0 HE1 HIS A 43 1.143 5.690 -5.169 1.00 0.00 H new ATOM 0 HE2 HIS A 43 2.779 4.159 -3.962 1.00 0.00 H new ATOM 660 N HIS A 44 -2.733 7.305 0.379 1.00 0.00 N ATOM 661 CA HIS A 44 -3.920 7.510 1.201 1.00 0.00 C ATOM 662 C HIS A 44 -4.998 6.484 0.863 1.00 0.00 C ATOM 663 O HIS A 44 -5.491 6.435 -0.264 1.00 0.00 O ATOM 664 CB HIS A 44 -4.466 8.924 1.004 1.00 0.00 C ATOM 665 CG HIS A 44 -4.432 9.758 2.248 1.00 0.00 C ATOM 666 ND1 HIS A 44 -4.212 11.119 2.237 1.00 0.00 N ATOM 667 CD2 HIS A 44 -4.594 9.415 3.548 1.00 0.00 C ATOM 668 CE1 HIS A 44 -4.238 11.578 3.475 1.00 0.00 C ATOM 669 NE2 HIS A 44 -4.469 10.564 4.290 1.00 0.00 N ATOM 0 H HIS A 44 -2.696 7.883 -0.460 1.00 0.00 H new ATOM 0 HA HIS A 44 -3.635 7.382 2.245 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -3.888 9.423 0.226 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -5.494 8.861 0.646 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -4.786 8.423 3.930 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -4.095 12.607 3.771 1.00 0.00 H new ATOM 0 HE2 HIS A 44 -4.543 10.625 5.306 1.00 0.00 H new ATOM 677 N CYS A 45 -5.360 5.667 1.846 1.00 0.00 N ATOM 678 CA CYS A 45 -6.378 4.641 1.654 1.00 0.00 C ATOM 679 C CYS A 45 -7.724 5.270 1.306 1.00 0.00 C ATOM 680 O CYS A 45 -8.084 6.323 1.833 1.00 0.00 O ATOM 681 CB CYS A 45 -6.513 3.784 2.914 1.00 0.00 C ATOM 682 SG CYS A 45 -7.401 2.215 2.653 1.00 0.00 S ATOM 0 H CYS A 45 -4.963 5.696 2.785 1.00 0.00 H new ATOM 0 HA CYS A 45 -6.067 4.007 0.824 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -5.518 3.566 3.301 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -7.033 4.361 3.679 1.00 0.00 H new ATOM 0 HG CYS A 45 -6.854 1.282 3.374 1.00 0.00 H new ATOM 687 N ARG A 46 -8.464 4.618 0.416 1.00 0.00 N ATOM 688 CA ARG A 46 -9.770 5.113 -0.003 1.00 0.00 C ATOM 689 C ARG A 46 -10.888 4.410 0.760 1.00 0.00 C ATOM 690 O ARG A 46 -12.042 4.413 0.333 1.00 0.00 O ATOM 691 CB ARG A 46 -9.958 4.909 -1.507 1.00 0.00 C ATOM 692 CG ARG A 46 -9.252 5.953 -2.357 1.00 0.00 C ATOM 693 CD ARG A 46 -7.825 5.537 -2.678 1.00 0.00 C ATOM 694 NE ARG A 46 -7.066 6.620 -3.299 1.00 0.00 N ATOM 695 CZ ARG A 46 -7.207 6.981 -4.569 1.00 0.00 C ATOM 696 NH1 ARG A 46 -8.073 6.350 -5.350 1.00 0.00 N ATOM 697 NH2 ARG A 46 -6.480 7.977 -5.062 1.00 0.00 N ATOM 0 H ARG A 46 -8.181 3.745 -0.029 1.00 0.00 H new ATOM 0 HA ARG A 46 -9.815 6.179 0.221 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -9.589 3.920 -1.780 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -11.023 4.926 -1.737 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -9.805 6.104 -3.284 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -9.244 6.908 -1.831 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -7.324 5.222 -1.762 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -7.840 4.675 -3.346 1.00 0.00 H new ATOM 0 HE ARG A 46 -6.391 7.126 -2.726 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -8.634 5.584 -4.976 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -8.179 6.630 -6.325 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -5.813 8.465 -4.465 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -6.589 8.254 -6.038 1.00 0.00 H new ATOM 711 N ASN A 47 -10.538 3.807 1.892 1.00 0.00 N ATOM 712 CA ASN A 47 -11.512 3.098 2.714 1.00 0.00 C ATOM 713 C ASN A 47 -11.444 3.569 4.164 1.00 0.00 C ATOM 714 O ASN A 47 -12.370 4.208 4.665 1.00 0.00 O ATOM 715 CB ASN A 47 -11.268 1.589 2.644 1.00 0.00 C ATOM 716 CG ASN A 47 -12.412 0.791 3.238 1.00 0.00 C ATOM 717 OD1 ASN A 47 -13.495 1.324 3.483 1.00 0.00 O ATOM 718 ND2 ASN A 47 -12.177 -0.495 3.474 1.00 0.00 N ATOM 0 H ASN A 47 -9.587 3.795 2.261 1.00 0.00 H new ATOM 0 HA ASN A 47 -12.507 3.316 2.325 1.00 0.00 H new ATOM 0 HB2 ASN A 47 -11.124 1.295 1.604 1.00 0.00 H new ATOM 0 HB3 ASN A 47 -10.346 1.348 3.174 1.00 0.00 H new ATOM 0 HD21 ASN A 47 -12.909 -1.082 3.874 1.00 0.00 H new ATOM 0 HD22 ASN A 47 -11.265 -0.895 3.255 1.00 0.00 H new ATOM 725 N CYS A 48 -10.342 3.249 4.833 1.00 0.00 N ATOM 726 CA CYS A 48 -10.152 3.638 6.225 1.00 0.00 C ATOM 727 C CYS A 48 -9.610 5.061 6.323 1.00 0.00 C ATOM 728 O CYS A 48 -9.840 5.757 7.311 1.00 0.00 O ATOM 729 CB CYS A 48 -9.196 2.667 6.922 1.00 0.00 C ATOM 730 SG CYS A 48 -7.491 2.714 6.281 1.00 0.00 S ATOM 0 H CYS A 48 -9.566 2.721 4.433 1.00 0.00 H new ATOM 0 HA CYS A 48 -11.122 3.602 6.722 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -9.178 2.894 7.988 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -9.584 1.654 6.818 1.00 0.00 H new ATOM 0 HG CYS A 48 -7.500 2.469 5.004 1.00 0.00 H new ATOM 735 N GLY A 49 -8.888 5.486 5.290 1.00 0.00 N ATOM 736 CA GLY A 49 -8.325 6.823 5.280 1.00 0.00 C ATOM 737 C GLY A 49 -7.141 6.961 6.216 1.00 0.00 C ATOM 738 O GLY A 49 -7.202 7.697 7.201 1.00 0.00 O ATOM 0 H GLY A 49 -8.683 4.928 4.461 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -8.014 7.075 4.266 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -9.095 7.540 5.565 1.00 0.00 H new ATOM 742 N HIS A 50 -6.060 6.251 5.910 1.00 0.00 N ATOM 743 CA HIS A 50 -4.856 6.296 6.732 1.00 0.00 C ATOM 744 C HIS A 50 -3.610 6.434 5.864 1.00 0.00 C ATOM 745 O HIS A 50 -3.696 6.452 4.636 1.00 0.00 O ATOM 746 CB HIS A 50 -4.755 5.038 7.595 1.00 0.00 C ATOM 747 CG HIS A 50 -5.562 5.108 8.854 1.00 0.00 C ATOM 748 ND1 HIS A 50 -4.995 5.227 10.106 1.00 0.00 N ATOM 749 CD2 HIS A 50 -6.901 5.078 9.051 1.00 0.00 C ATOM 750 CE1 HIS A 50 -5.951 5.265 11.018 1.00 0.00 C ATOM 751 NE2 HIS A 50 -7.117 5.176 10.403 1.00 0.00 N ATOM 0 H HIS A 50 -5.993 5.637 5.098 1.00 0.00 H new ATOM 0 HA HIS A 50 -4.922 7.169 7.382 1.00 0.00 H new ATOM 0 HB2 HIS A 50 -5.084 4.179 7.010 1.00 0.00 H new ATOM 0 HB3 HIS A 50 -3.710 4.867 7.852 1.00 0.00 H new ATOM 0 HD2 HIS A 50 -7.659 4.993 8.286 1.00 0.00 H new ATOM 0 HE1 HIS A 50 -5.804 5.354 12.084 1.00 0.00 H new ATOM 0 HE2 HIS A 50 -8.029 5.180 10.859 1.00 0.00 H new ATOM 759 N ILE A 51 -2.453 6.531 6.510 1.00 0.00 N ATOM 760 CA ILE A 51 -1.189 6.667 5.796 1.00 0.00 C ATOM 761 C ILE A 51 -0.378 5.378 5.863 1.00 0.00 C ATOM 762 O ILE A 51 -0.153 4.828 6.942 1.00 0.00 O ATOM 763 CB ILE A 51 -0.343 7.822 6.363 1.00 0.00 C ATOM 764 CG1 ILE A 51 -1.118 9.139 6.282 1.00 0.00 C ATOM 765 CG2 ILE A 51 0.976 7.931 5.613 1.00 0.00 C ATOM 766 CD1 ILE A 51 -1.481 9.540 4.869 1.00 0.00 C ATOM 0 H ILE A 51 -2.365 6.518 7.526 1.00 0.00 H new ATOM 0 HA ILE A 51 -1.436 6.885 4.757 1.00 0.00 H new ATOM 0 HB ILE A 51 -0.127 7.613 7.411 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -2.030 9.051 6.872 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -0.521 9.931 6.734 1.00 0.00 H new ATOM 0 HG21 ILE A 51 1.562 8.752 6.026 1.00 0.00 H new ATOM 0 HG22 ILE A 51 1.532 6.999 5.718 1.00 0.00 H new ATOM 0 HG23 ILE A 51 0.780 8.120 4.558 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -2.029 10.482 4.887 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -0.572 9.660 4.280 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -2.105 8.767 4.420 1.00 0.00 H new ATOM 778 N PHE A 52 0.061 4.900 4.703 1.00 0.00 N ATOM 779 CA PHE A 52 0.848 3.674 4.630 1.00 0.00 C ATOM 780 C PHE A 52 1.936 3.790 3.566 1.00 0.00 C ATOM 781 O PHE A 52 2.019 4.790 2.853 1.00 0.00 O ATOM 782 CB PHE A 52 -0.057 2.479 4.322 1.00 0.00 C ATOM 783 CG PHE A 52 -1.014 2.150 5.432 1.00 0.00 C ATOM 784 CD1 PHE A 52 -0.580 1.471 6.560 1.00 0.00 C ATOM 785 CD2 PHE A 52 -2.346 2.519 5.348 1.00 0.00 C ATOM 786 CE1 PHE A 52 -1.458 1.167 7.583 1.00 0.00 C ATOM 787 CE2 PHE A 52 -3.229 2.218 6.368 1.00 0.00 C ATOM 788 CZ PHE A 52 -2.784 1.540 7.487 1.00 0.00 C ATOM 0 H PHE A 52 -0.115 5.343 3.801 1.00 0.00 H new ATOM 0 HA PHE A 52 1.325 3.519 5.598 1.00 0.00 H new ATOM 0 HB2 PHE A 52 -0.624 2.687 3.414 1.00 0.00 H new ATOM 0 HB3 PHE A 52 0.564 1.607 4.118 1.00 0.00 H new ATOM 0 HD1 PHE A 52 0.456 1.176 6.640 1.00 0.00 H new ATOM 0 HD2 PHE A 52 -2.699 3.048 4.475 1.00 0.00 H new ATOM 0 HE1 PHE A 52 -1.107 0.638 8.457 1.00 0.00 H new ATOM 0 HE2 PHE A 52 -4.265 2.512 6.291 1.00 0.00 H new ATOM 0 HZ PHE A 52 -3.472 1.302 8.285 1.00 0.00 H new ATOM 798 N CYS A 53 2.770 2.760 3.467 1.00 0.00 N ATOM 799 CA CYS A 53 3.854 2.744 2.493 1.00 0.00 C ATOM 800 C CYS A 53 3.493 1.877 1.291 1.00 0.00 C ATOM 801 O CYS A 53 2.526 1.117 1.329 1.00 0.00 O ATOM 802 CB CYS A 53 5.141 2.229 3.139 1.00 0.00 C ATOM 803 SG CYS A 53 5.075 0.476 3.632 1.00 0.00 S ATOM 0 H CYS A 53 2.715 1.925 4.050 1.00 0.00 H new ATOM 0 HA CYS A 53 4.013 3.765 2.147 1.00 0.00 H new ATOM 0 HB2 CYS A 53 5.966 2.368 2.441 1.00 0.00 H new ATOM 0 HB3 CYS A 53 5.361 2.835 4.018 1.00 0.00 H new ATOM 0 HG CYS A 53 3.925 0.223 4.183 1.00 0.00 H new ATOM 808 N ASN A 54 4.277 1.996 0.225 1.00 0.00 N ATOM 809 CA ASN A 54 4.040 1.223 -0.989 1.00 0.00 C ATOM 810 C ASN A 54 3.917 -0.264 -0.672 1.00 0.00 C ATOM 811 O ASN A 54 2.993 -0.935 -1.133 1.00 0.00 O ATOM 812 CB ASN A 54 5.173 1.450 -1.992 1.00 0.00 C ATOM 813 CG ASN A 54 5.037 0.576 -3.225 1.00 0.00 C ATOM 814 OD1 ASN A 54 5.539 -0.547 -3.261 1.00 0.00 O ATOM 815 ND2 ASN A 54 4.357 1.091 -4.242 1.00 0.00 N ATOM 0 H ASN A 54 5.082 2.620 0.177 1.00 0.00 H new ATOM 0 HA ASN A 54 3.101 1.561 -1.428 1.00 0.00 H new ATOM 0 HB2 ASN A 54 5.185 2.498 -2.292 1.00 0.00 H new ATOM 0 HB3 ASN A 54 6.129 1.246 -1.509 1.00 0.00 H new ATOM 0 HD21 ASN A 54 4.233 0.551 -5.098 1.00 0.00 H new ATOM 0 HD22 ASN A 54 3.958 2.027 -4.167 1.00 0.00 H new ATOM 822 N THR A 55 4.855 -0.775 0.120 1.00 0.00 N ATOM 823 CA THR A 55 4.853 -2.182 0.499 1.00 0.00 C ATOM 824 C THR A 55 3.570 -2.551 1.235 1.00 0.00 C ATOM 825 O THR A 55 3.154 -3.709 1.236 1.00 0.00 O ATOM 826 CB THR A 55 6.060 -2.525 1.391 1.00 0.00 C ATOM 827 OG1 THR A 55 7.236 -1.877 0.895 1.00 0.00 O ATOM 828 CG2 THR A 55 6.287 -4.029 1.440 1.00 0.00 C ATOM 0 H THR A 55 5.626 -0.234 0.511 1.00 0.00 H new ATOM 0 HA THR A 55 4.918 -2.758 -0.424 1.00 0.00 H new ATOM 0 HB THR A 55 5.849 -2.172 2.400 1.00 0.00 H new ATOM 0 HG1 THR A 55 7.999 -2.099 1.469 1.00 0.00 H new ATOM 0 HG21 THR A 55 7.145 -4.247 2.076 1.00 0.00 H new ATOM 0 HG22 THR A 55 5.401 -4.518 1.846 1.00 0.00 H new ATOM 0 HG23 THR A 55 6.478 -4.401 0.433 1.00 0.00 H new ATOM 836 N CYS A 56 2.946 -1.558 1.861 1.00 0.00 N ATOM 837 CA CYS A 56 1.710 -1.777 2.602 1.00 0.00 C ATOM 838 C CYS A 56 0.497 -1.662 1.682 1.00 0.00 C ATOM 839 O CYS A 56 -0.467 -2.416 1.812 1.00 0.00 O ATOM 840 CB CYS A 56 1.592 -0.771 3.748 1.00 0.00 C ATOM 841 SG CYS A 56 2.355 -1.327 5.307 1.00 0.00 S ATOM 0 H CYS A 56 3.277 -0.593 1.869 1.00 0.00 H new ATOM 0 HA CYS A 56 1.737 -2.785 3.015 1.00 0.00 H new ATOM 0 HB2 CYS A 56 2.056 0.167 3.443 1.00 0.00 H new ATOM 0 HB3 CYS A 56 0.537 -0.562 3.926 1.00 0.00 H new ATOM 0 HG CYS A 56 2.857 -0.304 5.933 1.00 0.00 H new ATOM 846 N SER A 57 0.554 -0.712 0.754 1.00 0.00 N ATOM 847 CA SER A 57 -0.540 -0.495 -0.185 1.00 0.00 C ATOM 848 C SER A 57 -0.252 -1.173 -1.521 1.00 0.00 C ATOM 849 O SER A 57 -0.352 -0.552 -2.579 1.00 0.00 O ATOM 850 CB SER A 57 -0.767 1.003 -0.399 1.00 0.00 C ATOM 851 OG SER A 57 0.310 1.585 -1.113 1.00 0.00 O ATOM 0 H SER A 57 1.346 -0.081 0.632 1.00 0.00 H new ATOM 0 HA SER A 57 -1.443 -0.935 0.239 1.00 0.00 H new ATOM 0 HB2 SER A 57 -1.697 1.159 -0.946 1.00 0.00 H new ATOM 0 HB3 SER A 57 -0.878 1.499 0.565 1.00 0.00 H new ATOM 0 HG SER A 57 0.436 1.109 -1.961 1.00 0.00 H new ATOM 857 N SER A 58 0.106 -2.452 -1.464 1.00 0.00 N ATOM 858 CA SER A 58 0.413 -3.215 -2.668 1.00 0.00 C ATOM 859 C SER A 58 -0.753 -4.123 -3.047 1.00 0.00 C ATOM 860 O SER A 58 -0.555 -5.224 -3.557 1.00 0.00 O ATOM 861 CB SER A 58 1.678 -4.050 -2.460 1.00 0.00 C ATOM 862 OG SER A 58 2.463 -3.531 -1.400 1.00 0.00 O ATOM 0 H SER A 58 0.191 -2.982 -0.596 1.00 0.00 H new ATOM 0 HA SER A 58 0.582 -2.510 -3.482 1.00 0.00 H new ATOM 0 HB2 SER A 58 1.404 -5.082 -2.242 1.00 0.00 H new ATOM 0 HB3 SER A 58 2.264 -4.063 -3.379 1.00 0.00 H new ATOM 0 HG SER A 58 2.561 -2.562 -1.509 1.00 0.00 H new ATOM 868 N ASN A 59 -1.969 -3.650 -2.794 1.00 0.00 N ATOM 869 CA ASN A 59 -3.168 -4.419 -3.108 1.00 0.00 C ATOM 870 C ASN A 59 -4.348 -3.494 -3.391 1.00 0.00 C ATOM 871 O ASN A 59 -4.442 -2.403 -2.830 1.00 0.00 O ATOM 872 CB ASN A 59 -3.511 -5.363 -1.954 1.00 0.00 C ATOM 873 CG ASN A 59 -2.307 -6.150 -1.474 1.00 0.00 C ATOM 874 OD1 ASN A 59 -1.994 -7.215 -2.008 1.00 0.00 O ATOM 875 ND2 ASN A 59 -1.624 -5.629 -0.461 1.00 0.00 N ATOM 0 H ASN A 59 -2.150 -2.739 -2.373 1.00 0.00 H new ATOM 0 HA ASN A 59 -2.968 -5.008 -4.003 1.00 0.00 H new ATOM 0 HB2 ASN A 59 -3.918 -4.785 -1.124 1.00 0.00 H new ATOM 0 HB3 ASN A 59 -4.290 -6.055 -2.273 1.00 0.00 H new ATOM 0 HD21 ASN A 59 -0.804 -6.114 -0.095 1.00 0.00 H new ATOM 0 HD22 ASN A 59 -1.919 -4.744 -0.049 1.00 0.00 H new ATOM 882 N GLU A 60 -5.246 -3.940 -4.264 1.00 0.00 N ATOM 883 CA GLU A 60 -6.420 -3.152 -4.621 1.00 0.00 C ATOM 884 C GLU A 60 -7.701 -3.950 -4.395 1.00 0.00 C ATOM 885 O GLU A 60 -7.676 -5.180 -4.331 1.00 0.00 O ATOM 886 CB GLU A 60 -6.336 -2.704 -6.081 1.00 0.00 C ATOM 887 CG GLU A 60 -5.102 -1.875 -6.394 1.00 0.00 C ATOM 888 CD GLU A 60 -5.326 -0.901 -7.535 1.00 0.00 C ATOM 889 OE1 GLU A 60 -5.213 -1.324 -8.705 1.00 0.00 O ATOM 890 OE2 GLU A 60 -5.614 0.282 -7.258 1.00 0.00 O ATOM 0 H GLU A 60 -5.183 -4.842 -4.737 1.00 0.00 H new ATOM 0 HA GLU A 60 -6.443 -2.271 -3.979 1.00 0.00 H new ATOM 0 HB2 GLU A 60 -6.344 -3.585 -6.723 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -7.225 -2.123 -6.326 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -4.805 -1.322 -5.503 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -4.276 -2.541 -6.646 1.00 0.00 H new ATOM 897 N LEU A 61 -8.819 -3.243 -4.274 1.00 0.00 N ATOM 898 CA LEU A 61 -10.110 -3.884 -4.055 1.00 0.00 C ATOM 899 C LEU A 61 -11.247 -3.013 -4.579 1.00 0.00 C ATOM 900 O LEU A 61 -11.209 -1.788 -4.460 1.00 0.00 O ATOM 901 CB LEU A 61 -10.315 -4.168 -2.566 1.00 0.00 C ATOM 902 CG LEU A 61 -11.197 -5.370 -2.226 1.00 0.00 C ATOM 903 CD1 LEU A 61 -10.600 -6.648 -2.796 1.00 0.00 C ATOM 904 CD2 LEU A 61 -11.380 -5.489 -0.720 1.00 0.00 C ATOM 0 H LEU A 61 -8.857 -2.225 -4.324 1.00 0.00 H new ATOM 0 HA LEU A 61 -10.117 -4.826 -4.603 1.00 0.00 H new ATOM 0 HB2 LEU A 61 -9.338 -4.319 -2.108 1.00 0.00 H new ATOM 0 HB3 LEU A 61 -10.750 -3.282 -2.104 1.00 0.00 H new ATOM 0 HG LEU A 61 -12.177 -5.217 -2.679 1.00 0.00 H new ATOM 0 HD11 LEU A 61 -11.241 -7.493 -2.544 1.00 0.00 H new ATOM 0 HD12 LEU A 61 -10.523 -6.562 -3.880 1.00 0.00 H new ATOM 0 HD13 LEU A 61 -9.608 -6.806 -2.373 1.00 0.00 H new ATOM 0 HD21 LEU A 61 -12.010 -6.350 -0.497 1.00 0.00 H new ATOM 0 HD22 LEU A 61 -10.408 -5.618 -0.244 1.00 0.00 H new ATOM 0 HD23 LEU A 61 -11.853 -4.584 -0.338 1.00 0.00 H new ATOM 916 N ALA A 62 -12.258 -3.653 -5.157 1.00 0.00 N ATOM 917 CA ALA A 62 -13.408 -2.936 -5.695 1.00 0.00 C ATOM 918 C ALA A 62 -14.422 -2.624 -4.599 1.00 0.00 C ATOM 919 O ALA A 62 -15.164 -3.502 -4.157 1.00 0.00 O ATOM 920 CB ALA A 62 -14.061 -3.745 -6.806 1.00 0.00 C ATOM 0 H ALA A 62 -12.304 -4.666 -5.265 1.00 0.00 H new ATOM 0 HA ALA A 62 -13.056 -1.991 -6.108 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -14.918 -3.198 -7.199 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -13.340 -3.913 -7.606 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -14.393 -4.705 -6.410 1.00 0.00 H new ATOM 926 N LEU A 63 -14.449 -1.369 -4.165 1.00 0.00 N ATOM 927 CA LEU A 63 -15.372 -0.941 -3.120 1.00 0.00 C ATOM 928 C LEU A 63 -16.685 -0.449 -3.721 1.00 0.00 C ATOM 929 O LEU A 63 -16.760 -0.080 -4.893 1.00 0.00 O ATOM 930 CB LEU A 63 -14.739 0.166 -2.275 1.00 0.00 C ATOM 931 CG LEU A 63 -13.806 -0.295 -1.155 1.00 0.00 C ATOM 932 CD1 LEU A 63 -13.121 0.898 -0.507 1.00 0.00 C ATOM 933 CD2 LEU A 63 -14.575 -1.100 -0.117 1.00 0.00 C ATOM 0 H LEU A 63 -13.842 -0.630 -4.520 1.00 0.00 H new ATOM 0 HA LEU A 63 -15.584 -1.800 -2.483 1.00 0.00 H new ATOM 0 HB2 LEU A 63 -14.180 0.827 -2.938 1.00 0.00 H new ATOM 0 HB3 LEU A 63 -15.539 0.760 -1.833 1.00 0.00 H new ATOM 0 HG LEU A 63 -13.039 -0.937 -1.588 1.00 0.00 H new ATOM 0 HD11 LEU A 63 -12.461 0.551 0.288 1.00 0.00 H new ATOM 0 HD12 LEU A 63 -12.537 1.433 -1.256 1.00 0.00 H new ATOM 0 HD13 LEU A 63 -13.873 1.566 -0.088 1.00 0.00 H new ATOM 0 HD21 LEU A 63 -13.895 -1.420 0.672 1.00 0.00 H new ATOM 0 HD22 LEU A 63 -15.364 -0.482 0.312 1.00 0.00 H new ATOM 0 HD23 LEU A 63 -15.018 -1.976 -0.591 1.00 0.00 H new ATOM 945 N PRO A 64 -17.746 -0.442 -2.900 1.00 0.00 N ATOM 946 CA PRO A 64 -19.075 0.004 -3.328 1.00 0.00 C ATOM 947 C PRO A 64 -19.131 1.508 -3.573 1.00 0.00 C ATOM 948 O PRO A 64 -20.056 2.009 -4.212 1.00 0.00 O ATOM 949 CB PRO A 64 -19.975 -0.379 -2.151 1.00 0.00 C ATOM 950 CG PRO A 64 -19.064 -0.408 -0.972 1.00 0.00 C ATOM 951 CD PRO A 64 -17.730 -0.869 -1.491 1.00 0.00 C ATOM 0 HA PRO A 64 -19.371 -0.450 -4.274 1.00 0.00 H new ATOM 0 HB2 PRO A 64 -20.777 0.346 -2.014 1.00 0.00 H new ATOM 0 HB3 PRO A 64 -20.446 -1.349 -2.312 1.00 0.00 H new ATOM 0 HG2 PRO A 64 -18.985 0.579 -0.515 1.00 0.00 H new ATOM 0 HG3 PRO A 64 -19.440 -1.085 -0.205 1.00 0.00 H new ATOM 0 HD2 PRO A 64 -16.906 -0.413 -0.942 1.00 0.00 H new ATOM 0 HD3 PRO A 64 -17.615 -1.949 -1.400 1.00 0.00 H new ATOM 959 N SER A 65 -18.134 2.224 -3.061 1.00 0.00 N ATOM 960 CA SER A 65 -18.072 3.672 -3.221 1.00 0.00 C ATOM 961 C SER A 65 -17.602 4.043 -4.624 1.00 0.00 C ATOM 962 O SER A 65 -18.237 4.843 -5.312 1.00 0.00 O ATOM 963 CB SER A 65 -17.133 4.281 -2.178 1.00 0.00 C ATOM 964 OG SER A 65 -17.484 5.626 -1.900 1.00 0.00 O ATOM 0 H SER A 65 -17.359 1.825 -2.532 1.00 0.00 H new ATOM 0 HA SER A 65 -19.075 4.073 -3.075 1.00 0.00 H new ATOM 0 HB2 SER A 65 -17.174 3.694 -1.260 1.00 0.00 H new ATOM 0 HB3 SER A 65 -16.106 4.237 -2.539 1.00 0.00 H new ATOM 0 HG SER A 65 -16.870 5.992 -1.229 1.00 0.00 H new ATOM 970 N TYR A 66 -16.486 3.457 -5.042 1.00 0.00 N ATOM 971 CA TYR A 66 -15.928 3.728 -6.361 1.00 0.00 C ATOM 972 C TYR A 66 -16.313 2.632 -7.351 1.00 0.00 C ATOM 973 O TYR A 66 -16.576 1.488 -6.978 1.00 0.00 O ATOM 974 CB TYR A 66 -14.405 3.845 -6.281 1.00 0.00 C ATOM 975 CG TYR A 66 -13.930 4.953 -5.369 1.00 0.00 C ATOM 976 CD1 TYR A 66 -13.787 6.253 -5.839 1.00 0.00 C ATOM 977 CD2 TYR A 66 -13.624 4.701 -4.037 1.00 0.00 C ATOM 978 CE1 TYR A 66 -13.353 7.269 -5.010 1.00 0.00 C ATOM 979 CE2 TYR A 66 -13.191 5.711 -3.200 1.00 0.00 C ATOM 980 CZ TYR A 66 -13.057 6.993 -3.691 1.00 0.00 C ATOM 981 OH TYR A 66 -12.624 8.002 -2.861 1.00 0.00 O ATOM 0 H TYR A 66 -15.950 2.791 -4.486 1.00 0.00 H new ATOM 0 HA TYR A 66 -16.340 4.674 -6.714 1.00 0.00 H new ATOM 0 HB2 TYR A 66 -13.994 2.898 -5.932 1.00 0.00 H new ATOM 0 HB3 TYR A 66 -14.009 4.015 -7.282 1.00 0.00 H new ATOM 0 HD1 TYR A 66 -14.019 6.473 -6.871 1.00 0.00 H new ATOM 0 HD2 TYR A 66 -13.727 3.698 -3.650 1.00 0.00 H new ATOM 0 HE1 TYR A 66 -13.246 8.273 -5.392 1.00 0.00 H new ATOM 0 HE2 TYR A 66 -12.959 5.498 -2.167 1.00 0.00 H new ATOM 0 HH TYR A 66 -12.460 7.641 -1.965 1.00 0.00 H new ATOM 991 N PRO A 67 -16.349 2.989 -8.643 1.00 0.00 N ATOM 992 CA PRO A 67 -16.699 2.051 -9.714 1.00 0.00 C ATOM 993 C PRO A 67 -15.623 0.993 -9.934 1.00 0.00 C ATOM 994 O PRO A 67 -15.926 -0.182 -10.141 1.00 0.00 O ATOM 995 CB PRO A 67 -16.825 2.951 -10.946 1.00 0.00 C ATOM 996 CG PRO A 67 -15.962 4.127 -10.645 1.00 0.00 C ATOM 997 CD PRO A 67 -16.048 4.335 -9.159 1.00 0.00 C ATOM 0 HA PRO A 67 -17.605 1.490 -9.484 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -16.493 2.437 -11.848 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -17.859 3.251 -11.113 1.00 0.00 H new ATOM 0 HG2 PRO A 67 -14.933 3.945 -10.954 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -16.305 5.011 -11.183 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -15.113 4.721 -8.753 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -16.829 5.049 -8.898 1.00 0.00 H new ATOM 1005 N LYS A 68 -14.365 1.417 -9.887 1.00 0.00 N ATOM 1006 CA LYS A 68 -13.242 0.507 -10.079 1.00 0.00 C ATOM 1007 C LYS A 68 -12.431 0.365 -8.796 1.00 0.00 C ATOM 1008 O LYS A 68 -12.461 1.226 -7.915 1.00 0.00 O ATOM 1009 CB LYS A 68 -12.342 1.006 -11.212 1.00 0.00 C ATOM 1010 CG LYS A 68 -12.114 2.508 -11.191 1.00 0.00 C ATOM 1011 CD LYS A 68 -10.956 2.908 -12.088 1.00 0.00 C ATOM 1012 CE LYS A 68 -10.715 4.410 -12.051 1.00 0.00 C ATOM 1013 NZ LYS A 68 -11.416 5.112 -13.161 1.00 0.00 N ATOM 0 H LYS A 68 -14.097 2.386 -9.717 1.00 0.00 H new ATOM 0 HA LYS A 68 -13.641 -0.472 -10.345 1.00 0.00 H new ATOM 0 HB2 LYS A 68 -11.379 0.500 -11.149 1.00 0.00 H new ATOM 0 HB3 LYS A 68 -12.787 0.728 -12.167 1.00 0.00 H new ATOM 0 HG2 LYS A 68 -13.020 3.019 -11.516 1.00 0.00 H new ATOM 0 HG3 LYS A 68 -11.913 2.832 -10.170 1.00 0.00 H new ATOM 0 HD2 LYS A 68 -10.053 2.386 -11.773 1.00 0.00 H new ATOM 0 HD3 LYS A 68 -11.163 2.597 -13.112 1.00 0.00 H new ATOM 0 HE2 LYS A 68 -11.057 4.809 -11.096 1.00 0.00 H new ATOM 0 HE3 LYS A 68 -9.645 4.608 -12.115 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 -11.227 6.133 -13.101 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 -11.072 4.750 -14.073 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 -12.440 4.945 -13.086 1.00 0.00 H new ATOM 1027 N PRO A 69 -11.686 -0.744 -8.685 1.00 0.00 N ATOM 1028 CA PRO A 69 -10.850 -1.023 -7.513 1.00 0.00 C ATOM 1029 C PRO A 69 -9.648 -0.089 -7.423 1.00 0.00 C ATOM 1030 O PRO A 69 -8.844 -0.004 -8.352 1.00 0.00 O ATOM 1031 CB PRO A 69 -10.391 -2.466 -7.740 1.00 0.00 C ATOM 1032 CG PRO A 69 -10.451 -2.654 -9.217 1.00 0.00 C ATOM 1033 CD PRO A 69 -11.601 -1.812 -9.695 1.00 0.00 C ATOM 0 HA PRO A 69 -11.394 -0.876 -6.580 1.00 0.00 H new ATOM 0 HB2 PRO A 69 -9.381 -2.625 -7.361 1.00 0.00 H new ATOM 0 HB3 PRO A 69 -11.040 -3.174 -7.224 1.00 0.00 H new ATOM 0 HG2 PRO A 69 -9.518 -2.344 -9.688 1.00 0.00 H new ATOM 0 HG3 PRO A 69 -10.603 -3.703 -9.471 1.00 0.00 H new ATOM 0 HD2 PRO A 69 -11.417 -1.409 -10.691 1.00 0.00 H new ATOM 0 HD3 PRO A 69 -12.525 -2.388 -9.750 1.00 0.00 H new ATOM 1041 N VAL A 70 -9.530 0.609 -6.298 1.00 0.00 N ATOM 1042 CA VAL A 70 -8.425 1.536 -6.086 1.00 0.00 C ATOM 1043 C VAL A 70 -7.366 0.929 -5.172 1.00 0.00 C ATOM 1044 O VAL A 70 -7.488 -0.217 -4.741 1.00 0.00 O ATOM 1045 CB VAL A 70 -8.914 2.863 -5.477 1.00 0.00 C ATOM 1046 CG1 VAL A 70 -9.709 3.660 -6.500 1.00 0.00 C ATOM 1047 CG2 VAL A 70 -9.745 2.602 -4.229 1.00 0.00 C ATOM 0 H VAL A 70 -10.186 0.550 -5.519 1.00 0.00 H new ATOM 0 HA VAL A 70 -7.986 1.734 -7.064 1.00 0.00 H new ATOM 0 HB VAL A 70 -8.044 3.453 -5.190 1.00 0.00 H new ATOM 0 HG11 VAL A 70 -10.046 4.594 -6.051 1.00 0.00 H new ATOM 0 HG12 VAL A 70 -9.078 3.878 -7.361 1.00 0.00 H new ATOM 0 HG13 VAL A 70 -10.574 3.079 -6.822 1.00 0.00 H new ATOM 0 HG21 VAL A 70 -10.082 3.551 -3.812 1.00 0.00 H new ATOM 0 HG22 VAL A 70 -10.610 1.992 -4.489 1.00 0.00 H new ATOM 0 HG23 VAL A 70 -9.139 2.076 -3.491 1.00 0.00 H new ATOM 1057 N ARG A 71 -6.329 1.707 -4.880 1.00 0.00 N ATOM 1058 CA ARG A 71 -5.248 1.246 -4.017 1.00 0.00 C ATOM 1059 C ARG A 71 -5.631 1.381 -2.546 1.00 0.00 C ATOM 1060 O ARG A 71 -5.951 2.472 -2.075 1.00 0.00 O ATOM 1061 CB ARG A 71 -3.970 2.038 -4.297 1.00 0.00 C ATOM 1062 CG ARG A 71 -2.756 1.522 -3.541 1.00 0.00 C ATOM 1063 CD ARG A 71 -1.505 1.559 -4.405 1.00 0.00 C ATOM 1064 NE ARG A 71 -1.345 2.843 -5.083 1.00 0.00 N ATOM 1065 CZ ARG A 71 -0.562 3.023 -6.141 1.00 0.00 C ATOM 1066 NH1 ARG A 71 0.128 2.007 -6.639 1.00 0.00 N ATOM 1067 NH2 ARG A 71 -0.469 4.221 -6.703 1.00 0.00 N ATOM 0 H ARG A 71 -6.214 2.659 -5.228 1.00 0.00 H new ATOM 0 HA ARG A 71 -5.069 0.193 -4.233 1.00 0.00 H new ATOM 0 HB2 ARG A 71 -3.761 2.008 -5.366 1.00 0.00 H new ATOM 0 HB3 ARG A 71 -4.135 3.083 -4.033 1.00 0.00 H new ATOM 0 HG2 ARG A 71 -2.600 2.125 -2.646 1.00 0.00 H new ATOM 0 HG3 ARG A 71 -2.940 0.500 -3.209 1.00 0.00 H new ATOM 0 HD2 ARG A 71 -0.630 1.365 -3.784 1.00 0.00 H new ATOM 0 HD3 ARG A 71 -1.553 0.761 -5.146 1.00 0.00 H new ATOM 0 HE ARG A 71 -1.863 3.645 -4.724 1.00 0.00 H new ATOM 0 HH11 ARG A 71 0.059 1.084 -6.210 1.00 0.00 H new ATOM 0 HH12 ARG A 71 0.728 2.148 -7.451 1.00 0.00 H new ATOM 0 HH21 ARG A 71 -0.999 5.005 -6.323 1.00 0.00 H new ATOM 0 HH22 ARG A 71 0.133 4.358 -7.515 1.00 0.00 H new ATOM 1081 N VAL A 72 -5.597 0.264 -1.825 1.00 0.00 N ATOM 1082 CA VAL A 72 -5.940 0.258 -0.408 1.00 0.00 C ATOM 1083 C VAL A 72 -4.791 -0.287 0.433 1.00 0.00 C ATOM 1084 O VAL A 72 -3.738 -0.646 -0.094 1.00 0.00 O ATOM 1085 CB VAL A 72 -7.202 -0.583 -0.140 1.00 0.00 C ATOM 1086 CG1 VAL A 72 -8.441 0.131 -0.659 1.00 0.00 C ATOM 1087 CG2 VAL A 72 -7.068 -1.961 -0.771 1.00 0.00 C ATOM 0 H VAL A 72 -5.335 -0.648 -2.199 1.00 0.00 H new ATOM 0 HA VAL A 72 -6.135 1.292 -0.125 1.00 0.00 H new ATOM 0 HB VAL A 72 -7.310 -0.710 0.937 1.00 0.00 H new ATOM 0 HG11 VAL A 72 -9.322 -0.479 -0.460 1.00 0.00 H new ATOM 0 HG12 VAL A 72 -8.544 1.093 -0.156 1.00 0.00 H new ATOM 0 HG13 VAL A 72 -8.345 0.292 -1.733 1.00 0.00 H new ATOM 0 HG21 VAL A 72 -7.969 -2.542 -0.572 1.00 0.00 H new ATOM 0 HG22 VAL A 72 -6.934 -1.857 -1.848 1.00 0.00 H new ATOM 0 HG23 VAL A 72 -6.205 -2.473 -0.346 1.00 0.00 H new ATOM 1097 N CYS A 73 -5.001 -0.346 1.744 1.00 0.00 N ATOM 1098 CA CYS A 73 -3.984 -0.847 2.660 1.00 0.00 C ATOM 1099 C CYS A 73 -4.256 -2.302 3.031 1.00 0.00 C ATOM 1100 O CYS A 73 -5.393 -2.768 2.966 1.00 0.00 O ATOM 1101 CB CYS A 73 -3.938 0.014 3.924 1.00 0.00 C ATOM 1102 SG CYS A 73 -5.387 -0.181 5.009 1.00 0.00 S ATOM 0 H CYS A 73 -5.867 -0.053 2.196 1.00 0.00 H new ATOM 0 HA CYS A 73 -3.019 -0.793 2.157 1.00 0.00 H new ATOM 0 HB2 CYS A 73 -3.039 -0.235 4.488 1.00 0.00 H new ATOM 0 HB3 CYS A 73 -3.853 1.061 3.634 1.00 0.00 H new ATOM 0 HG CYS A 73 -5.893 0.987 5.272 1.00 0.00 H new ATOM 1107 N ASP A 74 -3.204 -3.013 3.421 1.00 0.00 N ATOM 1108 CA ASP A 74 -3.328 -4.414 3.805 1.00 0.00 C ATOM 1109 C ASP A 74 -4.369 -4.586 4.907 1.00 0.00 C ATOM 1110 O ASP A 74 -5.074 -5.593 4.957 1.00 0.00 O ATOM 1111 CB ASP A 74 -1.977 -4.959 4.272 1.00 0.00 C ATOM 1112 CG ASP A 74 -1.785 -6.419 3.911 1.00 0.00 C ATOM 1113 OD1 ASP A 74 -1.449 -6.701 2.742 1.00 0.00 O ATOM 1114 OD2 ASP A 74 -1.972 -7.279 4.797 1.00 0.00 O ATOM 0 H ASP A 74 -2.256 -2.642 3.480 1.00 0.00 H new ATOM 0 HA ASP A 74 -3.655 -4.977 2.931 1.00 0.00 H new ATOM 0 HB2 ASP A 74 -1.177 -4.369 3.825 1.00 0.00 H new ATOM 0 HB3 ASP A 74 -1.895 -4.841 5.352 1.00 0.00 H new ATOM 1119 N SER A 75 -4.457 -3.596 5.789 1.00 0.00 N ATOM 1120 CA SER A 75 -5.408 -3.639 6.894 1.00 0.00 C ATOM 1121 C SER A 75 -6.841 -3.700 6.375 1.00 0.00 C ATOM 1122 O SER A 75 -7.736 -4.216 7.045 1.00 0.00 O ATOM 1123 CB SER A 75 -5.231 -2.416 7.796 1.00 0.00 C ATOM 1124 OG SER A 75 -4.733 -2.789 9.069 1.00 0.00 O ATOM 0 H SER A 75 -3.882 -2.754 5.760 1.00 0.00 H new ATOM 0 HA SER A 75 -5.212 -4.540 7.475 1.00 0.00 H new ATOM 0 HB2 SER A 75 -4.546 -1.710 7.327 1.00 0.00 H new ATOM 0 HB3 SER A 75 -6.186 -1.904 7.911 1.00 0.00 H new ATOM 0 HG SER A 75 -4.627 -1.990 9.626 1.00 0.00 H new ATOM 1130 N CYS A 76 -7.053 -3.167 5.176 1.00 0.00 N ATOM 1131 CA CYS A 76 -8.376 -3.159 4.565 1.00 0.00 C ATOM 1132 C CYS A 76 -8.538 -4.330 3.601 1.00 0.00 C ATOM 1133 O CYS A 76 -9.554 -5.026 3.616 1.00 0.00 O ATOM 1134 CB CYS A 76 -8.611 -1.840 3.826 1.00 0.00 C ATOM 1135 SG CYS A 76 -8.990 -0.432 4.918 1.00 0.00 S ATOM 0 H CYS A 76 -6.324 -2.735 4.608 1.00 0.00 H new ATOM 0 HA CYS A 76 -9.116 -3.260 5.359 1.00 0.00 H new ATOM 0 HB2 CYS A 76 -7.724 -1.602 3.239 1.00 0.00 H new ATOM 0 HB3 CYS A 76 -9.433 -1.972 3.122 1.00 0.00 H new ATOM 0 HG CYS A 76 -7.883 0.134 5.297 1.00 0.00 H new ATOM 1140 N HIS A 77 -7.528 -4.543 2.762 1.00 0.00 N ATOM 1141 CA HIS A 77 -7.557 -5.631 1.791 1.00 0.00 C ATOM 1142 C HIS A 77 -7.827 -6.966 2.479 1.00 0.00 C ATOM 1143 O HIS A 77 -8.690 -7.734 2.053 1.00 0.00 O ATOM 1144 CB HIS A 77 -6.235 -5.696 1.026 1.00 0.00 C ATOM 1145 CG HIS A 77 -6.284 -6.579 -0.182 1.00 0.00 C ATOM 1146 ND1 HIS A 77 -7.146 -6.605 -1.225 1.00 0.00 N flip ATOM 1147 CD2 HIS A 77 -5.371 -7.585 -0.417 1.00 0.00 C flip ATOM 1148 CE1 HIS A 77 -6.741 -7.614 -2.064 1.00 0.00 C flip ATOM 1149 NE2 HIS A 77 -5.667 -8.190 -1.553 1.00 0.00 N flip ATOM 0 H HIS A 77 -6.680 -3.977 2.735 1.00 0.00 H new ATOM 0 HA HIS A 77 -8.366 -5.435 1.087 1.00 0.00 H new ATOM 0 HB2 HIS A 77 -5.953 -4.689 0.718 1.00 0.00 H new ATOM 0 HB3 HIS A 77 -5.454 -6.055 1.697 1.00 0.00 H new ATOM 0 HD2 HIS A 77 -4.543 -7.839 0.228 1.00 0.00 H new ATOM 0 HE1 HIS A 77 -7.222 -7.892 -2.990 1.00 0.00 H new ATOM 0 HE2 HIS A 77 -5.154 -8.969 -1.966 1.00 0.00 H new ATOM 1157 N THR A 78 -7.081 -7.238 3.546 1.00 0.00 N ATOM 1158 CA THR A 78 -7.238 -8.480 4.291 1.00 0.00 C ATOM 1159 C THR A 78 -8.576 -8.519 5.020 1.00 0.00 C ATOM 1160 O THR A 78 -9.254 -9.547 5.041 1.00 0.00 O ATOM 1161 CB THR A 78 -6.103 -8.668 5.315 1.00 0.00 C ATOM 1162 OG1 THR A 78 -4.837 -8.689 4.646 1.00 0.00 O ATOM 1163 CG2 THR A 78 -6.289 -9.958 6.099 1.00 0.00 C ATOM 0 H THR A 78 -6.362 -6.614 3.913 1.00 0.00 H new ATOM 0 HA THR A 78 -7.200 -9.291 3.564 1.00 0.00 H new ATOM 0 HB THR A 78 -6.131 -7.831 6.012 1.00 0.00 H new ATOM 0 HG1 THR A 78 -4.514 -7.771 4.529 1.00 0.00 H new ATOM 0 HG21 THR A 78 -5.475 -10.069 6.816 1.00 0.00 H new ATOM 0 HG22 THR A 78 -7.240 -9.926 6.631 1.00 0.00 H new ATOM 0 HG23 THR A 78 -6.286 -10.805 5.413 1.00 0.00 H new ATOM 1171 N LEU A 79 -8.953 -7.393 5.616 1.00 0.00 N ATOM 1172 CA LEU A 79 -10.212 -7.298 6.347 1.00 0.00 C ATOM 1173 C LEU A 79 -11.394 -7.614 5.436 1.00 0.00 C ATOM 1174 O LEU A 79 -12.152 -8.552 5.687 1.00 0.00 O ATOM 1175 CB LEU A 79 -10.373 -5.900 6.945 1.00 0.00 C ATOM 1176 CG LEU A 79 -11.747 -5.575 7.531 1.00 0.00 C ATOM 1177 CD1 LEU A 79 -12.067 -6.506 8.690 1.00 0.00 C ATOM 1178 CD2 LEU A 79 -11.806 -4.122 7.980 1.00 0.00 C ATOM 0 H LEU A 79 -8.405 -6.533 5.607 1.00 0.00 H new ATOM 0 HA LEU A 79 -10.192 -8.031 7.154 1.00 0.00 H new ATOM 0 HB2 LEU A 79 -9.627 -5.774 7.729 1.00 0.00 H new ATOM 0 HB3 LEU A 79 -10.148 -5.167 6.170 1.00 0.00 H new ATOM 0 HG LEU A 79 -12.496 -5.725 6.754 1.00 0.00 H new ATOM 0 HD11 LEU A 79 -13.049 -6.260 9.094 1.00 0.00 H new ATOM 0 HD12 LEU A 79 -12.068 -7.538 8.338 1.00 0.00 H new ATOM 0 HD13 LEU A 79 -11.314 -6.389 9.469 1.00 0.00 H new ATOM 0 HD21 LEU A 79 -12.791 -3.909 8.394 1.00 0.00 H new ATOM 0 HD22 LEU A 79 -11.046 -3.945 8.741 1.00 0.00 H new ATOM 0 HD23 LEU A 79 -11.623 -3.470 7.126 1.00 0.00 H new ATOM 1190 N LEU A 80 -11.545 -6.826 4.377 1.00 0.00 N ATOM 1191 CA LEU A 80 -12.634 -7.023 3.426 1.00 0.00 C ATOM 1192 C LEU A 80 -12.616 -8.440 2.863 1.00 0.00 C ATOM 1193 O LEU A 80 -13.658 -9.089 2.752 1.00 0.00 O ATOM 1194 CB LEU A 80 -12.532 -6.008 2.287 1.00 0.00 C ATOM 1195 CG LEU A 80 -12.841 -4.555 2.652 1.00 0.00 C ATOM 1196 CD1 LEU A 80 -12.042 -3.603 1.775 1.00 0.00 C ATOM 1197 CD2 LEU A 80 -14.332 -4.279 2.522 1.00 0.00 C ATOM 0 H LEU A 80 -10.928 -6.045 4.155 1.00 0.00 H new ATOM 0 HA LEU A 80 -13.576 -6.874 3.954 1.00 0.00 H new ATOM 0 HB2 LEU A 80 -11.523 -6.052 1.877 1.00 0.00 H new ATOM 0 HB3 LEU A 80 -13.212 -6.314 1.492 1.00 0.00 H new ATOM 0 HG LEU A 80 -12.550 -4.391 3.690 1.00 0.00 H new ATOM 0 HD11 LEU A 80 -12.275 -2.574 2.049 1.00 0.00 H new ATOM 0 HD12 LEU A 80 -10.977 -3.784 1.918 1.00 0.00 H new ATOM 0 HD13 LEU A 80 -12.301 -3.768 0.729 1.00 0.00 H new ATOM 0 HD21 LEU A 80 -14.534 -3.241 2.785 1.00 0.00 H new ATOM 0 HD22 LEU A 80 -14.647 -4.461 1.495 1.00 0.00 H new ATOM 0 HD23 LEU A 80 -14.884 -4.938 3.193 1.00 0.00 H new ATOM 1209 N LEU A 81 -11.427 -8.916 2.511 1.00 0.00 N ATOM 1210 CA LEU A 81 -11.273 -10.259 1.962 1.00 0.00 C ATOM 1211 C LEU A 81 -11.831 -11.307 2.919 1.00 0.00 C ATOM 1212 O LEU A 81 -12.301 -12.362 2.494 1.00 0.00 O ATOM 1213 CB LEU A 81 -9.798 -10.547 1.675 1.00 0.00 C ATOM 1214 CG LEU A 81 -9.271 -10.067 0.322 1.00 0.00 C ATOM 1215 CD1 LEU A 81 -7.752 -9.994 0.336 1.00 0.00 C ATOM 1216 CD2 LEU A 81 -9.752 -10.984 -0.794 1.00 0.00 C ATOM 0 H LEU A 81 -10.556 -8.392 2.596 1.00 0.00 H new ATOM 0 HA LEU A 81 -11.836 -10.310 1.030 1.00 0.00 H new ATOM 0 HB2 LEU A 81 -9.199 -10.086 2.460 1.00 0.00 H new ATOM 0 HB3 LEU A 81 -9.639 -11.623 1.743 1.00 0.00 H new ATOM 0 HG LEU A 81 -9.661 -9.066 0.137 1.00 0.00 H new ATOM 0 HD11 LEU A 81 -7.395 -9.651 -0.635 1.00 0.00 H new ATOM 0 HD12 LEU A 81 -7.428 -9.297 1.109 1.00 0.00 H new ATOM 0 HD13 LEU A 81 -7.342 -10.982 0.544 1.00 0.00 H new ATOM 0 HD21 LEU A 81 -9.367 -10.627 -1.749 1.00 0.00 H new ATOM 0 HD22 LEU A 81 -9.392 -11.997 -0.613 1.00 0.00 H new ATOM 0 HD23 LEU A 81 -10.842 -10.986 -0.819 1.00 0.00 H new ATOM 1228 N GLN A 82 -11.777 -11.007 4.213 1.00 0.00 N ATOM 1229 CA GLN A 82 -12.278 -11.923 5.230 1.00 0.00 C ATOM 1230 C GLN A 82 -13.542 -11.373 5.883 1.00 0.00 C ATOM 1231 O GLN A 82 -13.703 -11.442 7.102 1.00 0.00 O ATOM 1232 CB GLN A 82 -11.208 -12.174 6.294 1.00 0.00 C ATOM 1233 CG GLN A 82 -10.009 -12.953 5.779 1.00 0.00 C ATOM 1234 CD GLN A 82 -9.854 -14.301 6.455 1.00 0.00 C ATOM 1235 OE1 GLN A 82 -9.886 -15.343 5.801 1.00 0.00 O ATOM 1236 NE2 GLN A 82 -9.684 -14.286 7.772 1.00 0.00 N ATOM 0 H GLN A 82 -11.392 -10.137 4.581 1.00 0.00 H new ATOM 0 HA GLN A 82 -12.523 -12.867 4.743 1.00 0.00 H new ATOM 0 HB2 GLN A 82 -10.867 -11.216 6.687 1.00 0.00 H new ATOM 0 HB3 GLN A 82 -11.655 -12.719 7.125 1.00 0.00 H new ATOM 0 HG2 GLN A 82 -10.111 -13.100 4.704 1.00 0.00 H new ATOM 0 HG3 GLN A 82 -9.104 -12.366 5.936 1.00 0.00 H new ATOM 0 HE21 GLN A 82 -9.664 -13.398 8.274 1.00 0.00 H new ATOM 0 HE22 GLN A 82 -9.573 -15.162 8.282 1.00 0.00 H new