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 58 SER OG : rot 60:sc= 0.654 USER MOD Set 1.2: A 59 ASN : amide:sc= -1.66 X(o=-1,f=-0.86) USER MOD Set 2.1: A 43 HIS : no HE2:sc= -1.42 K(o=-1.6,f=-6.9) USER MOD Set 2.2: A 57 SER OG : rot -124:sc= -0.186 USER MOD Set 3.1: A 29 CYS SG : rot -90:sc= -0.019 USER MOD Set 3.2: A 32 CYS SG : rot -137:sc= -0.0186 USER MOD Set 3.3: A 53 CYS SG : rot -47:sc= 1.87 USER MOD Set 3.4: A 55 THR OG1 : rot 84:sc= 1.17 USER MOD Set 3.5: A 56 CYS SG : rot 146:sc= 0.327 USER MOD Set 4.1: A 45 CYS SG : rot 142:sc= 0.783 USER MOD Set 4.2: A 47 ASN : amide:sc= -0.915 K(o=1.4,f=-0.3!) USER MOD Set 4.3: A 48 CYS SG : rot -54:sc= 0.936 USER MOD Set 4.4: A 73 CYS SG : rot -124:sc= 0.603 USER MOD Set 4.5: A 76 CYS SG : rot 92:sc= 0.0111 USER MOD Single : A 27 THR OG1 : rot -81:sc= 0.042 USER MOD Single : A 28 HIS : no HD1:sc= -1.4 K(o=-1.4,f=-3.8) USER MOD Single : A 31 GLN : amide:sc= -0.0718 X(o=-0.072,f=0) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 SER OG : rot 180:sc=-0.00799 USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 HIS : no HD1:sc= -0.283 K(o=-0.28,f=-0.85) USER MOD Single : A 50 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 54 ASN : amide:sc= -0.318 X(o=-0.32,f=-0.49) USER MOD Single : A 65 SER OG : rot 180:sc= 0.0212 USER MOD Single : A 66 TYR OH : rot 180:sc= 0 USER MOD Single : A 68 LYS NZ :NH3+ -153:sc= -0.0737 (180deg=-0.486) USER MOD Single : A 75 SER OG : rot 180:sc= 0 USER MOD Single : A 77 HIS : no HD1:sc= -5.85! C(o=-5.8!,f=-3.9!) USER MOD Single : A 78 THR OG1 : rot 85:sc= 0.0733 USER MOD Single : A 82 GLN : amide:sc= -0.194 K(o=-0.19,f=-1.2!) USER MOD ----------------------------------------------------------------- ATOM 358 N ALA A 26 2.322 12.585 9.668 1.00 0.00 N ATOM 359 CA ALA A 26 2.605 11.277 9.092 1.00 0.00 C ATOM 360 C ALA A 26 4.039 11.202 8.578 1.00 0.00 C ATOM 361 O ALA A 26 4.284 11.288 7.374 1.00 0.00 O ATOM 362 CB ALA A 26 1.624 10.970 7.970 1.00 0.00 C ATOM 0 HA ALA A 26 2.488 10.530 9.877 1.00 0.00 H new ATOM 0 HB1 ALA A 26 1.848 9.990 7.549 1.00 0.00 H new ATOM 0 HB2 ALA A 26 0.608 10.972 8.364 1.00 0.00 H new ATOM 0 HB3 ALA A 26 1.713 11.728 7.192 1.00 0.00 H new ATOM 368 N THR A 27 4.985 11.040 9.498 1.00 0.00 N ATOM 369 CA THR A 27 6.395 10.955 9.138 1.00 0.00 C ATOM 370 C THR A 27 6.812 9.511 8.885 1.00 0.00 C ATOM 371 O THR A 27 7.768 9.249 8.155 1.00 0.00 O ATOM 372 CB THR A 27 7.292 11.551 10.239 1.00 0.00 C ATOM 373 OG1 THR A 27 6.706 11.325 11.525 1.00 0.00 O ATOM 374 CG2 THR A 27 7.495 13.044 10.023 1.00 0.00 C ATOM 0 H THR A 27 4.800 10.965 10.498 1.00 0.00 H new ATOM 0 HA THR A 27 6.523 11.533 8.223 1.00 0.00 H new ATOM 0 HB THR A 27 8.263 11.058 10.192 1.00 0.00 H new ATOM 0 HG1 THR A 27 6.015 11.999 11.693 1.00 0.00 H new ATOM 0 HG21 THR A 27 8.132 13.443 10.813 1.00 0.00 H new ATOM 0 HG22 THR A 27 7.969 13.211 9.056 1.00 0.00 H new ATOM 0 HG23 THR A 27 6.530 13.549 10.045 1.00 0.00 H new ATOM 382 N HIS A 28 6.088 8.576 9.493 1.00 0.00 N ATOM 383 CA HIS A 28 6.383 7.156 9.332 1.00 0.00 C ATOM 384 C HIS A 28 5.099 6.354 9.142 1.00 0.00 C ATOM 385 O HIS A 28 4.027 6.762 9.588 1.00 0.00 O ATOM 386 CB HIS A 28 7.151 6.632 10.546 1.00 0.00 C ATOM 387 CG HIS A 28 8.588 7.053 10.573 1.00 0.00 C ATOM 388 ND1 HIS A 28 8.985 8.370 10.669 1.00 0.00 N ATOM 389 CD2 HIS A 28 9.725 6.322 10.518 1.00 0.00 C ATOM 390 CE1 HIS A 28 10.304 8.431 10.670 1.00 0.00 C ATOM 391 NE2 HIS A 28 10.778 7.202 10.579 1.00 0.00 N ATOM 0 H HIS A 28 5.294 8.776 10.101 1.00 0.00 H new ATOM 0 HA HIS A 28 7.001 7.036 8.442 1.00 0.00 H new ATOM 0 HB2 HIS A 28 6.661 6.982 11.454 1.00 0.00 H new ATOM 0 HB3 HIS A 28 7.100 5.543 10.556 1.00 0.00 H new ATOM 0 HD2 HIS A 28 9.792 5.247 10.441 1.00 0.00 H new ATOM 0 HE1 HIS A 28 10.895 9.333 10.734 1.00 0.00 H new ATOM 0 HE2 HIS A 28 11.765 6.947 10.557 1.00 0.00 H new ATOM 399 N CYS A 29 5.216 5.209 8.476 1.00 0.00 N ATOM 400 CA CYS A 29 4.066 4.349 8.225 1.00 0.00 C ATOM 401 C CYS A 29 3.403 3.932 9.534 1.00 0.00 C ATOM 402 O CYS A 29 4.023 3.974 10.597 1.00 0.00 O ATOM 403 CB CYS A 29 4.494 3.108 7.439 1.00 0.00 C ATOM 404 SG CYS A 29 3.124 2.259 6.589 1.00 0.00 S ATOM 0 H CYS A 29 6.096 4.856 8.101 1.00 0.00 H new ATOM 0 HA CYS A 29 3.343 4.913 7.636 1.00 0.00 H new ATOM 0 HB2 CYS A 29 5.242 3.398 6.701 1.00 0.00 H new ATOM 0 HB3 CYS A 29 4.975 2.407 8.121 1.00 0.00 H new ATOM 0 HG CYS A 29 2.612 1.362 7.379 1.00 0.00 H new ATOM 409 N ARG A 30 2.139 3.531 9.449 1.00 0.00 N ATOM 410 CA ARG A 30 1.390 3.107 10.626 1.00 0.00 C ATOM 411 C ARG A 30 1.208 1.592 10.638 1.00 0.00 C ATOM 412 O ARG A 30 0.214 1.082 11.155 1.00 0.00 O ATOM 413 CB ARG A 30 0.025 3.796 10.665 1.00 0.00 C ATOM 414 CG ARG A 30 -0.303 4.422 12.010 1.00 0.00 C ATOM 415 CD ARG A 30 0.350 5.787 12.164 1.00 0.00 C ATOM 416 NE ARG A 30 -0.109 6.481 13.365 1.00 0.00 N ATOM 417 CZ ARG A 30 -1.273 7.114 13.448 1.00 0.00 C ATOM 418 NH1 ARG A 30 -2.093 7.141 12.406 1.00 0.00 N ATOM 419 NH2 ARG A 30 -1.620 7.722 14.575 1.00 0.00 N ATOM 0 H ARG A 30 1.612 3.491 8.577 1.00 0.00 H new ATOM 0 HA ARG A 30 1.959 3.394 11.510 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -0.004 4.569 9.897 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -0.747 3.068 10.414 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -1.384 4.521 12.113 1.00 0.00 H new ATOM 0 HG3 ARG A 30 0.034 3.764 12.811 1.00 0.00 H new ATOM 0 HD2 ARG A 30 1.433 5.668 12.205 1.00 0.00 H new ATOM 0 HD3 ARG A 30 0.129 6.395 11.287 1.00 0.00 H new ATOM 0 HE ARG A 30 0.498 6.479 14.185 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -1.830 6.675 11.538 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -2.987 7.628 12.473 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -0.992 7.703 15.379 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -2.515 8.208 14.638 1.00 0.00 H new ATOM 433 N GLN A 31 2.173 0.880 10.065 1.00 0.00 N ATOM 434 CA GLN A 31 2.117 -0.576 10.009 1.00 0.00 C ATOM 435 C GLN A 31 3.520 -1.174 9.977 1.00 0.00 C ATOM 436 O GLN A 31 3.866 -2.017 10.805 1.00 0.00 O ATOM 437 CB GLN A 31 1.328 -1.030 8.780 1.00 0.00 C ATOM 438 CG GLN A 31 1.098 -2.532 8.726 1.00 0.00 C ATOM 439 CD GLN A 31 0.067 -2.927 7.687 1.00 0.00 C ATOM 440 OE1 GLN A 31 -1.108 -2.575 7.797 1.00 0.00 O ATOM 441 NE2 GLN A 31 0.501 -3.662 6.671 1.00 0.00 N ATOM 0 H GLN A 31 3.002 1.287 9.633 1.00 0.00 H new ATOM 0 HA GLN A 31 1.612 -0.930 10.908 1.00 0.00 H new ATOM 0 HB2 GLN A 31 0.363 -0.522 8.770 1.00 0.00 H new ATOM 0 HB3 GLN A 31 1.861 -0.720 7.881 1.00 0.00 H new ATOM 0 HG2 GLN A 31 2.041 -3.032 8.505 1.00 0.00 H new ATOM 0 HG3 GLN A 31 0.773 -2.882 9.706 1.00 0.00 H new ATOM 0 HE21 GLN A 31 1.483 -3.931 6.619 1.00 0.00 H new ATOM 0 HE22 GLN A 31 -0.148 -3.958 5.942 1.00 0.00 H new ATOM 450 N CYS A 32 4.324 -0.732 9.015 1.00 0.00 N ATOM 451 CA CYS A 32 5.689 -1.223 8.874 1.00 0.00 C ATOM 452 C CYS A 32 6.666 -0.345 9.650 1.00 0.00 C ATOM 453 O CYS A 32 7.756 -0.785 10.014 1.00 0.00 O ATOM 454 CB CYS A 32 6.087 -1.267 7.397 1.00 0.00 C ATOM 455 SG CYS A 32 6.352 0.373 6.650 1.00 0.00 S ATOM 0 H CYS A 32 4.053 -0.035 8.322 1.00 0.00 H new ATOM 0 HA CYS A 32 5.730 -2.232 9.285 1.00 0.00 H new ATOM 0 HB2 CYS A 32 7.001 -1.853 7.295 1.00 0.00 H new ATOM 0 HB3 CYS A 32 5.310 -1.788 6.838 1.00 0.00 H new ATOM 0 HG CYS A 32 5.805 0.406 5.471 1.00 0.00 H new ATOM 460 N GLU A 33 6.267 0.899 9.897 1.00 0.00 N ATOM 461 CA GLU A 33 7.108 1.839 10.629 1.00 0.00 C ATOM 462 C GLU A 33 8.438 2.052 9.911 1.00 0.00 C ATOM 463 O GLU A 33 9.499 1.700 10.428 1.00 0.00 O ATOM 464 CB GLU A 33 7.359 1.333 12.051 1.00 0.00 C ATOM 465 CG GLU A 33 6.288 1.752 13.044 1.00 0.00 C ATOM 466 CD GLU A 33 6.255 0.866 14.275 1.00 0.00 C ATOM 467 OE1 GLU A 33 7.315 0.320 14.642 1.00 0.00 O ATOM 468 OE2 GLU A 33 5.167 0.721 14.871 1.00 0.00 O ATOM 0 H GLU A 33 5.368 1.279 9.601 1.00 0.00 H new ATOM 0 HA GLU A 33 6.584 2.794 10.678 1.00 0.00 H new ATOM 0 HB2 GLU A 33 7.422 0.245 12.035 1.00 0.00 H new ATOM 0 HB3 GLU A 33 8.325 1.703 12.394 1.00 0.00 H new ATOM 0 HG2 GLU A 33 6.464 2.784 13.348 1.00 0.00 H new ATOM 0 HG3 GLU A 33 5.314 1.725 12.555 1.00 0.00 H new ATOM 475 N LYS A 34 8.373 2.629 8.717 1.00 0.00 N ATOM 476 CA LYS A 34 9.570 2.890 7.926 1.00 0.00 C ATOM 477 C LYS A 34 9.648 4.360 7.527 1.00 0.00 C ATOM 478 O LYS A 34 8.686 4.923 7.006 1.00 0.00 O ATOM 479 CB LYS A 34 9.582 2.010 6.675 1.00 0.00 C ATOM 480 CG LYS A 34 9.994 0.573 6.946 1.00 0.00 C ATOM 481 CD LYS A 34 11.016 0.085 5.932 1.00 0.00 C ATOM 482 CE LYS A 34 11.429 -1.353 6.206 1.00 0.00 C ATOM 483 NZ LYS A 34 10.633 -2.321 5.403 1.00 0.00 N ATOM 0 H LYS A 34 7.503 2.925 8.275 1.00 0.00 H new ATOM 0 HA LYS A 34 10.439 2.651 8.539 1.00 0.00 H new ATOM 0 HB2 LYS A 34 8.588 2.016 6.227 1.00 0.00 H new ATOM 0 HB3 LYS A 34 10.264 2.443 5.943 1.00 0.00 H new ATOM 0 HG2 LYS A 34 10.411 0.496 7.950 1.00 0.00 H new ATOM 0 HG3 LYS A 34 9.115 -0.070 6.916 1.00 0.00 H new ATOM 0 HD2 LYS A 34 10.599 0.160 4.928 1.00 0.00 H new ATOM 0 HD3 LYS A 34 11.895 0.729 5.961 1.00 0.00 H new ATOM 0 HE2 LYS A 34 12.488 -1.476 5.978 1.00 0.00 H new ATOM 0 HE3 LYS A 34 11.303 -1.571 7.267 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 10.945 -3.290 5.618 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 9.625 -2.221 5.638 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 10.773 -2.130 4.390 1.00 0.00 H new ATOM 497 N GLU A 35 10.801 4.976 7.774 1.00 0.00 N ATOM 498 CA GLU A 35 11.003 6.380 7.438 1.00 0.00 C ATOM 499 C GLU A 35 10.644 6.649 5.980 1.00 0.00 C ATOM 500 O GLU A 35 11.216 6.051 5.068 1.00 0.00 O ATOM 501 CB GLU A 35 12.455 6.786 7.700 1.00 0.00 C ATOM 502 CG GLU A 35 12.703 8.279 7.567 1.00 0.00 C ATOM 503 CD GLU A 35 14.106 8.677 7.983 1.00 0.00 C ATOM 504 OE1 GLU A 35 15.064 7.986 7.578 1.00 0.00 O ATOM 505 OE2 GLU A 35 14.246 9.680 8.714 1.00 0.00 O ATOM 0 H GLU A 35 11.608 4.525 8.205 1.00 0.00 H new ATOM 0 HA GLU A 35 10.346 6.976 8.071 1.00 0.00 H new ATOM 0 HB2 GLU A 35 12.737 6.467 8.704 1.00 0.00 H new ATOM 0 HB3 GLU A 35 13.103 6.255 7.003 1.00 0.00 H new ATOM 0 HG2 GLU A 35 12.535 8.581 6.533 1.00 0.00 H new ATOM 0 HG3 GLU A 35 11.980 8.819 8.178 1.00 0.00 H new ATOM 512 N PHE A 36 9.692 7.552 5.768 1.00 0.00 N ATOM 513 CA PHE A 36 9.255 7.899 4.421 1.00 0.00 C ATOM 514 C PHE A 36 10.343 8.666 3.676 1.00 0.00 C ATOM 515 O PHE A 36 10.771 9.736 4.109 1.00 0.00 O ATOM 516 CB PHE A 36 7.974 8.735 4.477 1.00 0.00 C ATOM 517 CG PHE A 36 6.736 7.919 4.720 1.00 0.00 C ATOM 518 CD1 PHE A 36 6.384 6.896 3.855 1.00 0.00 C ATOM 519 CD2 PHE A 36 5.925 8.176 5.814 1.00 0.00 C ATOM 520 CE1 PHE A 36 5.245 6.145 4.076 1.00 0.00 C ATOM 521 CE2 PHE A 36 4.785 7.428 6.040 1.00 0.00 C ATOM 522 CZ PHE A 36 4.445 6.410 5.170 1.00 0.00 C ATOM 0 H PHE A 36 9.209 8.056 6.511 1.00 0.00 H new ATOM 0 HA PHE A 36 9.054 6.973 3.882 1.00 0.00 H new ATOM 0 HB2 PHE A 36 8.070 9.480 5.267 1.00 0.00 H new ATOM 0 HB3 PHE A 36 7.863 9.279 3.539 1.00 0.00 H new ATOM 0 HD1 PHE A 36 7.006 6.683 2.998 1.00 0.00 H new ATOM 0 HD2 PHE A 36 6.187 8.970 6.498 1.00 0.00 H new ATOM 0 HE1 PHE A 36 4.981 5.351 3.393 1.00 0.00 H new ATOM 0 HE2 PHE A 36 4.161 7.639 6.896 1.00 0.00 H new ATOM 0 HZ PHE A 36 3.556 5.823 5.345 1.00 0.00 H new ATOM 532 N SER A 37 10.787 8.110 2.553 1.00 0.00 N ATOM 533 CA SER A 37 11.829 8.739 1.749 1.00 0.00 C ATOM 534 C SER A 37 11.357 8.945 0.313 1.00 0.00 C ATOM 535 O SER A 37 10.188 8.725 -0.005 1.00 0.00 O ATOM 536 CB SER A 37 13.098 7.884 1.763 1.00 0.00 C ATOM 537 OG SER A 37 13.062 6.900 0.744 1.00 0.00 O ATOM 0 H SER A 37 10.442 7.226 2.179 1.00 0.00 H new ATOM 0 HA SER A 37 12.051 9.714 2.183 1.00 0.00 H new ATOM 0 HB2 SER A 37 13.971 8.522 1.626 1.00 0.00 H new ATOM 0 HB3 SER A 37 13.205 7.402 2.735 1.00 0.00 H new ATOM 0 HG SER A 37 13.885 6.368 0.773 1.00 0.00 H new ATOM 543 N ILE A 38 12.275 9.370 -0.549 1.00 0.00 N ATOM 544 CA ILE A 38 11.954 9.606 -1.951 1.00 0.00 C ATOM 545 C ILE A 38 11.379 8.352 -2.602 1.00 0.00 C ATOM 546 O ILE A 38 10.363 8.410 -3.294 1.00 0.00 O ATOM 547 CB ILE A 38 13.194 10.059 -2.744 1.00 0.00 C ATOM 548 CG1 ILE A 38 13.870 11.240 -2.044 1.00 0.00 C ATOM 549 CG2 ILE A 38 12.805 10.432 -4.167 1.00 0.00 C ATOM 550 CD1 ILE A 38 15.230 10.906 -1.473 1.00 0.00 C ATOM 0 H ILE A 38 13.246 9.558 -0.301 1.00 0.00 H new ATOM 0 HA ILE A 38 11.208 10.400 -1.974 1.00 0.00 H new ATOM 0 HB ILE A 38 13.903 9.232 -2.787 1.00 0.00 H new ATOM 0 HG12 ILE A 38 13.974 12.061 -2.753 1.00 0.00 H new ATOM 0 HG13 ILE A 38 13.224 11.593 -1.240 1.00 0.00 H new ATOM 0 HG21 ILE A 38 13.692 10.750 -4.715 1.00 0.00 H new ATOM 0 HG22 ILE A 38 12.363 9.567 -4.662 1.00 0.00 H new ATOM 0 HG23 ILE A 38 12.081 11.246 -4.145 1.00 0.00 H new ATOM 0 HD11 ILE A 38 15.650 11.790 -0.992 1.00 0.00 H new ATOM 0 HD12 ILE A 38 15.130 10.106 -0.739 1.00 0.00 H new ATOM 0 HD13 ILE A 38 15.892 10.581 -2.276 1.00 0.00 H new ATOM 562 N SER A 39 12.035 7.219 -2.373 1.00 0.00 N ATOM 563 CA SER A 39 11.591 5.951 -2.938 1.00 0.00 C ATOM 564 C SER A 39 10.341 5.446 -2.223 1.00 0.00 C ATOM 565 O SER A 39 9.539 4.709 -2.798 1.00 0.00 O ATOM 566 CB SER A 39 12.705 4.906 -2.840 1.00 0.00 C ATOM 567 OG SER A 39 12.171 3.607 -2.654 1.00 0.00 O ATOM 0 H SER A 39 12.876 7.154 -1.800 1.00 0.00 H new ATOM 0 HA SER A 39 11.348 6.115 -3.988 1.00 0.00 H new ATOM 0 HB2 SER A 39 13.309 4.928 -3.747 1.00 0.00 H new ATOM 0 HB3 SER A 39 13.367 5.153 -2.010 1.00 0.00 H new ATOM 0 HG SER A 39 12.903 2.958 -2.596 1.00 0.00 H new ATOM 573 N ARG A 40 10.183 5.847 -0.966 1.00 0.00 N ATOM 574 CA ARG A 40 9.032 5.435 -0.172 1.00 0.00 C ATOM 575 C ARG A 40 8.155 6.634 0.177 1.00 0.00 C ATOM 576 O ARG A 40 8.345 7.274 1.212 1.00 0.00 O ATOM 577 CB ARG A 40 9.493 4.737 1.109 1.00 0.00 C ATOM 578 CG ARG A 40 8.478 3.752 1.665 1.00 0.00 C ATOM 579 CD ARG A 40 9.041 2.341 1.718 1.00 0.00 C ATOM 580 NE ARG A 40 9.239 1.780 0.384 1.00 0.00 N ATOM 581 CZ ARG A 40 9.881 0.640 0.154 1.00 0.00 C ATOM 582 NH1 ARG A 40 10.383 -0.057 1.163 1.00 0.00 N ATOM 583 NH2 ARG A 40 10.020 0.195 -1.089 1.00 0.00 N ATOM 0 H ARG A 40 10.837 6.457 -0.476 1.00 0.00 H new ATOM 0 HA ARG A 40 8.443 4.737 -0.767 1.00 0.00 H new ATOM 0 HB2 ARG A 40 10.426 4.210 0.910 1.00 0.00 H new ATOM 0 HB3 ARG A 40 9.708 5.491 1.866 1.00 0.00 H new ATOM 0 HG2 ARG A 40 8.178 4.063 2.666 1.00 0.00 H new ATOM 0 HG3 ARG A 40 7.581 3.764 1.046 1.00 0.00 H new ATOM 0 HD2 ARG A 40 9.991 2.350 2.252 1.00 0.00 H new ATOM 0 HD3 ARG A 40 8.363 1.701 2.283 1.00 0.00 H new ATOM 0 HE ARG A 40 8.864 2.292 -0.415 1.00 0.00 H new ATOM 0 HH11 ARG A 40 10.277 0.281 2.119 1.00 0.00 H new ATOM 0 HH12 ARG A 40 10.875 -0.932 0.983 1.00 0.00 H new ATOM 0 HH21 ARG A 40 9.634 0.728 -1.868 1.00 0.00 H new ATOM 0 HH22 ARG A 40 10.513 -0.680 -1.265 1.00 0.00 H new ATOM 597 N ARG A 41 7.195 6.932 -0.692 1.00 0.00 N ATOM 598 CA ARG A 41 6.290 8.054 -0.477 1.00 0.00 C ATOM 599 C ARG A 41 5.075 7.624 0.340 1.00 0.00 C ATOM 600 O ARG A 41 4.893 6.441 0.627 1.00 0.00 O ATOM 601 CB ARG A 41 5.837 8.636 -1.817 1.00 0.00 C ATOM 602 CG ARG A 41 6.894 9.490 -2.499 1.00 0.00 C ATOM 603 CD ARG A 41 6.384 10.895 -2.773 1.00 0.00 C ATOM 604 NE ARG A 41 5.365 10.913 -3.820 1.00 0.00 N ATOM 605 CZ ARG A 41 5.628 10.705 -5.105 1.00 0.00 C ATOM 606 NH1 ARG A 41 6.871 10.464 -5.500 1.00 0.00 N ATOM 607 NH2 ARG A 41 4.647 10.737 -5.998 1.00 0.00 N ATOM 0 H ARG A 41 7.024 6.411 -1.552 1.00 0.00 H new ATOM 0 HA ARG A 41 6.828 8.820 0.081 1.00 0.00 H new ATOM 0 HB2 ARG A 41 5.557 7.819 -2.482 1.00 0.00 H new ATOM 0 HB3 ARG A 41 4.942 9.238 -1.658 1.00 0.00 H new ATOM 0 HG2 ARG A 41 7.783 9.541 -1.871 1.00 0.00 H new ATOM 0 HG3 ARG A 41 7.193 9.021 -3.437 1.00 0.00 H new ATOM 0 HD2 ARG A 41 5.970 11.315 -1.857 1.00 0.00 H new ATOM 0 HD3 ARG A 41 7.218 11.532 -3.068 1.00 0.00 H new ATOM 0 HE ARG A 41 4.399 11.095 -3.549 1.00 0.00 H new ATOM 0 HH11 ARG A 41 7.627 10.438 -4.816 1.00 0.00 H new ATOM 0 HH12 ARG A 41 7.070 10.305 -6.488 1.00 0.00 H new ATOM 0 HH21 ARG A 41 3.690 10.922 -5.698 1.00 0.00 H new ATOM 0 HH22 ARG A 41 4.850 10.577 -6.985 1.00 0.00 H new ATOM 621 N LYS A 42 4.246 8.593 0.713 1.00 0.00 N ATOM 622 CA LYS A 42 3.048 8.317 1.496 1.00 0.00 C ATOM 623 C LYS A 42 1.794 8.455 0.639 1.00 0.00 C ATOM 624 O LYS A 42 1.766 9.230 -0.317 1.00 0.00 O ATOM 625 CB LYS A 42 2.967 9.266 2.694 1.00 0.00 C ATOM 626 CG LYS A 42 3.012 10.735 2.311 1.00 0.00 C ATOM 627 CD LYS A 42 2.326 11.604 3.351 1.00 0.00 C ATOM 628 CE LYS A 42 3.327 12.197 4.331 1.00 0.00 C ATOM 629 NZ LYS A 42 4.054 13.358 3.747 1.00 0.00 N ATOM 0 H LYS A 42 4.382 9.578 0.485 1.00 0.00 H new ATOM 0 HA LYS A 42 3.109 7.290 1.857 1.00 0.00 H new ATOM 0 HB2 LYS A 42 2.044 9.070 3.240 1.00 0.00 H new ATOM 0 HB3 LYS A 42 3.792 9.051 3.373 1.00 0.00 H new ATOM 0 HG2 LYS A 42 4.049 11.051 2.199 1.00 0.00 H new ATOM 0 HG3 LYS A 42 2.530 10.875 1.344 1.00 0.00 H new ATOM 0 HD2 LYS A 42 1.782 12.407 2.854 1.00 0.00 H new ATOM 0 HD3 LYS A 42 1.591 11.011 3.895 1.00 0.00 H new ATOM 0 HE2 LYS A 42 2.807 12.512 5.236 1.00 0.00 H new ATOM 0 HE3 LYS A 42 4.044 11.431 4.626 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 4.726 13.734 4.446 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 4.571 13.052 2.898 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 3.373 14.100 3.489 1.00 0.00 H new ATOM 643 N HIS A 43 0.758 7.698 0.988 1.00 0.00 N ATOM 644 CA HIS A 43 -0.500 7.738 0.251 1.00 0.00 C ATOM 645 C HIS A 43 -1.689 7.749 1.206 1.00 0.00 C ATOM 646 O HIS A 43 -1.523 7.640 2.422 1.00 0.00 O ATOM 647 CB HIS A 43 -0.601 6.539 -0.693 1.00 0.00 C ATOM 648 CG HIS A 43 -0.815 5.236 0.014 1.00 0.00 C ATOM 649 ND1 HIS A 43 -2.046 4.827 0.481 1.00 0.00 N ATOM 650 CD2 HIS A 43 0.054 4.248 0.331 1.00 0.00 C ATOM 651 CE1 HIS A 43 -1.925 3.644 1.056 1.00 0.00 C ATOM 652 NE2 HIS A 43 -0.660 3.270 0.978 1.00 0.00 N ATOM 0 H HIS A 43 0.765 7.050 1.776 1.00 0.00 H new ATOM 0 HA HIS A 43 -0.519 8.656 -0.336 1.00 0.00 H new ATOM 0 HB2 HIS A 43 -1.423 6.704 -1.390 1.00 0.00 H new ATOM 0 HB3 HIS A 43 0.312 6.476 -1.286 1.00 0.00 H new ATOM 0 HD1 HIS A 43 -2.914 5.355 0.396 1.00 0.00 H new ATOM 0 HD2 HIS A 43 1.112 4.232 0.115 1.00 0.00 H new ATOM 0 HE1 HIS A 43 -2.724 3.079 1.512 1.00 0.00 H new ATOM 660 N HIS A 44 -2.889 7.882 0.649 1.00 0.00 N ATOM 661 CA HIS A 44 -4.106 7.908 1.452 1.00 0.00 C ATOM 662 C HIS A 44 -5.076 6.818 1.004 1.00 0.00 C ATOM 663 O HIS A 44 -5.586 6.849 -0.116 1.00 0.00 O ATOM 664 CB HIS A 44 -4.779 9.277 1.354 1.00 0.00 C ATOM 665 CG HIS A 44 -4.945 9.960 2.677 1.00 0.00 C ATOM 666 ND1 HIS A 44 -5.796 9.499 3.659 1.00 0.00 N ATOM 667 CD2 HIS A 44 -4.362 11.074 3.178 1.00 0.00 C ATOM 668 CE1 HIS A 44 -5.731 10.302 4.707 1.00 0.00 C ATOM 669 NE2 HIS A 44 -4.867 11.265 4.440 1.00 0.00 N ATOM 0 H HIS A 44 -3.044 7.973 -0.355 1.00 0.00 H new ATOM 0 HA HIS A 44 -3.830 7.721 2.490 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -4.190 9.916 0.696 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -5.758 9.159 0.890 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -3.635 11.697 2.678 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -6.289 10.190 5.625 1.00 0.00 H new ATOM 0 HE2 HIS A 44 -4.616 12.027 5.070 1.00 0.00 H new ATOM 677 N CYS A 45 -5.325 5.855 1.886 1.00 0.00 N ATOM 678 CA CYS A 45 -6.231 4.755 1.582 1.00 0.00 C ATOM 679 C CYS A 45 -7.574 5.279 1.080 1.00 0.00 C ATOM 680 O CYS A 45 -7.996 6.379 1.439 1.00 0.00 O ATOM 681 CB CYS A 45 -6.443 3.883 2.821 1.00 0.00 C ATOM 682 SG CYS A 45 -7.164 2.249 2.466 1.00 0.00 S ATOM 0 H CYS A 45 -4.911 5.815 2.817 1.00 0.00 H new ATOM 0 HA CYS A 45 -5.778 4.152 0.795 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -5.485 3.744 3.323 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -7.094 4.412 3.517 1.00 0.00 H new ATOM 0 HG CYS A 45 -6.620 1.357 3.240 1.00 0.00 H new ATOM 687 N ARG A 46 -8.239 4.485 0.248 1.00 0.00 N ATOM 688 CA ARG A 46 -9.533 4.869 -0.304 1.00 0.00 C ATOM 689 C ARG A 46 -10.670 4.198 0.460 1.00 0.00 C ATOM 690 O ARG A 46 -11.792 4.099 -0.037 1.00 0.00 O ATOM 691 CB ARG A 46 -9.610 4.496 -1.786 1.00 0.00 C ATOM 692 CG ARG A 46 -9.061 5.568 -2.713 1.00 0.00 C ATOM 693 CD ARG A 46 -7.595 5.325 -3.040 1.00 0.00 C ATOM 694 NE ARG A 46 -7.273 5.694 -4.415 1.00 0.00 N ATOM 695 CZ ARG A 46 -6.031 5.812 -4.873 1.00 0.00 C ATOM 696 NH1 ARG A 46 -5.001 5.591 -4.068 1.00 0.00 N ATOM 697 NH2 ARG A 46 -5.819 6.151 -6.138 1.00 0.00 N ATOM 0 H ARG A 46 -7.904 3.572 -0.059 1.00 0.00 H new ATOM 0 HA ARG A 46 -9.638 5.949 -0.202 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -9.058 3.570 -1.948 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -10.649 4.298 -2.049 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -9.642 5.586 -3.635 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -9.173 6.547 -2.246 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -6.971 5.899 -2.355 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -7.358 4.273 -2.882 1.00 0.00 H new ATOM 0 HE ARG A 46 -8.043 5.871 -5.060 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -5.161 5.330 -3.095 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -4.049 5.682 -4.422 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -6.609 6.321 -6.760 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -4.866 6.241 -6.489 1.00 0.00 H new ATOM 711 N ASN A 47 -10.373 3.738 1.670 1.00 0.00 N ATOM 712 CA ASN A 47 -11.370 3.075 2.503 1.00 0.00 C ATOM 713 C ASN A 47 -11.318 3.598 3.935 1.00 0.00 C ATOM 714 O ASN A 47 -12.201 4.337 4.371 1.00 0.00 O ATOM 715 CB ASN A 47 -11.149 1.561 2.492 1.00 0.00 C ATOM 716 CG ASN A 47 -12.166 0.822 3.341 1.00 0.00 C ATOM 717 OD1 ASN A 47 -13.113 1.418 3.854 1.00 0.00 O ATOM 718 ND2 ASN A 47 -11.973 -0.483 3.493 1.00 0.00 N ATOM 0 H ASN A 47 -9.449 3.812 2.096 1.00 0.00 H new ATOM 0 HA ASN A 47 -12.355 3.294 2.091 1.00 0.00 H new ATOM 0 HB2 ASN A 47 -11.202 1.196 1.466 1.00 0.00 H new ATOM 0 HB3 ASN A 47 -10.146 1.340 2.857 1.00 0.00 H new ATOM 0 HD21 ASN A 47 -12.624 -1.033 4.054 1.00 0.00 H new ATOM 0 HD22 ASN A 47 -11.174 -0.935 3.049 1.00 0.00 H new ATOM 725 N CYS A 48 -10.276 3.209 4.663 1.00 0.00 N ATOM 726 CA CYS A 48 -10.106 3.638 6.046 1.00 0.00 C ATOM 727 C CYS A 48 -9.652 5.093 6.113 1.00 0.00 C ATOM 728 O CYS A 48 -9.909 5.790 7.093 1.00 0.00 O ATOM 729 CB CYS A 48 -9.092 2.741 6.759 1.00 0.00 C ATOM 730 SG CYS A 48 -7.423 2.781 6.029 1.00 0.00 S ATOM 0 H CYS A 48 -9.537 2.597 4.318 1.00 0.00 H new ATOM 0 HA CYS A 48 -11.070 3.554 6.547 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -9.027 3.043 7.804 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -9.458 1.715 6.746 1.00 0.00 H new ATOM 0 HG CYS A 48 -7.498 2.509 4.760 1.00 0.00 H new ATOM 735 N GLY A 49 -8.973 5.544 5.062 1.00 0.00 N ATOM 736 CA GLY A 49 -8.493 6.913 5.021 1.00 0.00 C ATOM 737 C GLY A 49 -7.337 7.150 5.971 1.00 0.00 C ATOM 738 O GLY A 49 -7.417 8.002 6.858 1.00 0.00 O ATOM 0 H GLY A 49 -8.747 4.986 4.239 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -8.180 7.155 4.005 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -9.310 7.589 5.272 1.00 0.00 H new ATOM 742 N HIS A 50 -6.258 6.396 5.788 1.00 0.00 N ATOM 743 CA HIS A 50 -5.079 6.527 6.638 1.00 0.00 C ATOM 744 C HIS A 50 -3.819 6.695 5.795 1.00 0.00 C ATOM 745 O HIS A 50 -3.879 6.705 4.565 1.00 0.00 O ATOM 746 CB HIS A 50 -4.941 5.306 7.547 1.00 0.00 C ATOM 747 CG HIS A 50 -5.680 5.437 8.843 1.00 0.00 C ATOM 748 ND1 HIS A 50 -5.052 5.683 10.046 1.00 0.00 N ATOM 749 CD2 HIS A 50 -7.002 5.356 9.120 1.00 0.00 C ATOM 750 CE1 HIS A 50 -5.956 5.747 11.007 1.00 0.00 C ATOM 751 NE2 HIS A 50 -7.147 5.552 10.472 1.00 0.00 N ATOM 0 H HIS A 50 -6.175 5.688 5.059 1.00 0.00 H new ATOM 0 HA HIS A 50 -5.203 7.417 7.256 1.00 0.00 H new ATOM 0 HB2 HIS A 50 -5.306 4.426 7.017 1.00 0.00 H new ATOM 0 HB3 HIS A 50 -3.885 5.137 7.756 1.00 0.00 H new ATOM 0 HD2 HIS A 50 -7.795 5.172 8.411 1.00 0.00 H new ATOM 0 HE1 HIS A 50 -5.755 5.928 12.053 1.00 0.00 H new ATOM 0 HE2 HIS A 50 -8.031 5.548 10.980 1.00 0.00 H new ATOM 759 N ILE A 51 -2.679 6.828 6.465 1.00 0.00 N ATOM 760 CA ILE A 51 -1.404 6.995 5.778 1.00 0.00 C ATOM 761 C ILE A 51 -0.588 5.708 5.812 1.00 0.00 C ATOM 762 O ILE A 51 -0.339 5.146 6.879 1.00 0.00 O ATOM 763 CB ILE A 51 -0.574 8.133 6.400 1.00 0.00 C ATOM 764 CG1 ILE A 51 -1.395 9.423 6.453 1.00 0.00 C ATOM 765 CG2 ILE A 51 0.708 8.347 5.609 1.00 0.00 C ATOM 766 CD1 ILE A 51 -1.884 9.884 5.098 1.00 0.00 C ATOM 0 H ILE A 51 -2.612 6.823 7.483 1.00 0.00 H new ATOM 0 HA ILE A 51 -1.634 7.248 4.743 1.00 0.00 H new ATOM 0 HB ILE A 51 -0.307 7.853 7.419 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -2.253 9.271 7.108 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -0.789 10.212 6.899 1.00 0.00 H new ATOM 0 HG21 ILE A 51 1.284 9.155 6.061 1.00 0.00 H new ATOM 0 HG22 ILE A 51 1.299 7.431 5.618 1.00 0.00 H new ATOM 0 HG23 ILE A 51 0.461 8.609 4.580 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -2.458 10.803 5.212 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -1.030 10.068 4.446 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -2.517 9.113 4.658 1.00 0.00 H new ATOM 778 N PHE A 52 -0.172 5.246 4.638 1.00 0.00 N ATOM 779 CA PHE A 52 0.618 4.024 4.533 1.00 0.00 C ATOM 780 C PHE A 52 1.625 4.124 3.391 1.00 0.00 C ATOM 781 O PHE A 52 1.638 5.102 2.643 1.00 0.00 O ATOM 782 CB PHE A 52 -0.297 2.817 4.316 1.00 0.00 C ATOM 783 CG PHE A 52 -1.203 2.535 5.481 1.00 0.00 C ATOM 784 CD1 PHE A 52 -0.695 2.014 6.660 1.00 0.00 C ATOM 785 CD2 PHE A 52 -2.562 2.791 5.397 1.00 0.00 C ATOM 786 CE1 PHE A 52 -1.526 1.752 7.733 1.00 0.00 C ATOM 787 CE2 PHE A 52 -3.398 2.532 6.467 1.00 0.00 C ATOM 788 CZ PHE A 52 -2.879 2.013 7.636 1.00 0.00 C ATOM 0 H PHE A 52 -0.369 5.699 3.745 1.00 0.00 H new ATOM 0 HA PHE A 52 1.165 3.894 5.467 1.00 0.00 H new ATOM 0 HB2 PHE A 52 -0.904 2.986 3.427 1.00 0.00 H new ATOM 0 HB3 PHE A 52 0.316 1.937 4.121 1.00 0.00 H new ATOM 0 HD1 PHE A 52 0.362 1.810 6.742 1.00 0.00 H new ATOM 0 HD2 PHE A 52 -2.973 3.198 4.485 1.00 0.00 H new ATOM 0 HE1 PHE A 52 -1.118 1.344 8.646 1.00 0.00 H new ATOM 0 HE2 PHE A 52 -4.456 2.735 6.388 1.00 0.00 H new ATOM 0 HZ PHE A 52 -3.530 1.811 8.474 1.00 0.00 H new ATOM 798 N CYS A 53 2.469 3.106 3.264 1.00 0.00 N ATOM 799 CA CYS A 53 3.481 3.077 2.215 1.00 0.00 C ATOM 800 C CYS A 53 3.118 2.062 1.135 1.00 0.00 C ATOM 801 O CYS A 53 2.332 1.145 1.370 1.00 0.00 O ATOM 802 CB CYS A 53 4.850 2.739 2.808 1.00 0.00 C ATOM 803 SG CYS A 53 5.020 1.007 3.346 1.00 0.00 S ATOM 0 H CYS A 53 2.472 2.289 3.875 1.00 0.00 H new ATOM 0 HA CYS A 53 3.523 4.066 1.759 1.00 0.00 H new ATOM 0 HB2 CYS A 53 5.619 2.955 2.066 1.00 0.00 H new ATOM 0 HB3 CYS A 53 5.037 3.393 3.660 1.00 0.00 H new ATOM 0 HG CYS A 53 3.977 0.664 4.042 1.00 0.00 H new ATOM 808 N ASN A 54 3.696 2.234 -0.049 1.00 0.00 N ATOM 809 CA ASN A 54 3.433 1.333 -1.166 1.00 0.00 C ATOM 810 C ASN A 54 3.733 -0.112 -0.781 1.00 0.00 C ATOM 811 O ASN A 54 3.141 -1.047 -1.323 1.00 0.00 O ATOM 812 CB ASN A 54 4.272 1.734 -2.380 1.00 0.00 C ATOM 813 CG ASN A 54 5.719 1.299 -2.252 1.00 0.00 C ATOM 814 OD1 ASN A 54 6.067 0.162 -2.568 1.00 0.00 O ATOM 815 ND2 ASN A 54 6.570 2.206 -1.786 1.00 0.00 N ATOM 0 H ASN A 54 4.349 2.988 -0.260 1.00 0.00 H new ATOM 0 HA ASN A 54 2.376 1.410 -1.422 1.00 0.00 H new ATOM 0 HB2 ASN A 54 3.841 1.292 -3.278 1.00 0.00 H new ATOM 0 HB3 ASN A 54 4.230 2.816 -2.506 1.00 0.00 H new ATOM 0 HD21 ASN A 54 7.557 1.971 -1.678 1.00 0.00 H new ATOM 0 HD22 ASN A 54 6.237 3.137 -1.536 1.00 0.00 H new ATOM 822 N THR A 55 4.656 -0.290 0.159 1.00 0.00 N ATOM 823 CA THR A 55 5.036 -1.620 0.616 1.00 0.00 C ATOM 824 C THR A 55 3.912 -2.268 1.417 1.00 0.00 C ATOM 825 O THR A 55 3.819 -3.493 1.497 1.00 0.00 O ATOM 826 CB THR A 55 6.308 -1.575 1.483 1.00 0.00 C ATOM 827 OG1 THR A 55 6.987 -0.328 1.292 1.00 0.00 O ATOM 828 CG2 THR A 55 7.242 -2.724 1.135 1.00 0.00 C ATOM 0 H THR A 55 5.155 0.472 0.619 1.00 0.00 H new ATOM 0 HA THR A 55 5.234 -2.215 -0.275 1.00 0.00 H new ATOM 0 HB THR A 55 6.012 -1.672 2.528 1.00 0.00 H new ATOM 0 HG1 THR A 55 6.589 0.353 1.873 1.00 0.00 H new ATOM 0 HG21 THR A 55 8.133 -2.671 1.760 1.00 0.00 H new ATOM 0 HG22 THR A 55 6.733 -3.672 1.309 1.00 0.00 H new ATOM 0 HG23 THR A 55 7.530 -2.654 0.086 1.00 0.00 H new ATOM 836 N CYS A 56 3.059 -1.438 2.008 1.00 0.00 N ATOM 837 CA CYS A 56 1.941 -1.929 2.804 1.00 0.00 C ATOM 838 C CYS A 56 0.661 -1.975 1.973 1.00 0.00 C ATOM 839 O CYS A 56 -0.240 -2.767 2.246 1.00 0.00 O ATOM 840 CB CYS A 56 1.732 -1.042 4.032 1.00 0.00 C ATOM 841 SG CYS A 56 3.000 -1.251 5.324 1.00 0.00 S ATOM 0 H CYS A 56 3.121 -0.422 1.950 1.00 0.00 H new ATOM 0 HA CYS A 56 2.178 -2.941 3.132 1.00 0.00 H new ATOM 0 HB2 CYS A 56 1.719 0.001 3.716 1.00 0.00 H new ATOM 0 HB3 CYS A 56 0.753 -1.257 4.460 1.00 0.00 H new ATOM 0 HG CYS A 56 3.210 -0.112 5.914 1.00 0.00 H new ATOM 846 N SER A 57 0.591 -1.120 0.958 1.00 0.00 N ATOM 847 CA SER A 57 -0.579 -1.059 0.089 1.00 0.00 C ATOM 848 C SER A 57 -0.294 -1.727 -1.253 1.00 0.00 C ATOM 849 O SER A 57 -0.492 -1.130 -2.311 1.00 0.00 O ATOM 850 CB SER A 57 -1.002 0.394 -0.132 1.00 0.00 C ATOM 851 OG SER A 57 0.050 1.150 -0.707 1.00 0.00 O ATOM 0 H SER A 57 1.330 -0.460 0.717 1.00 0.00 H new ATOM 0 HA SER A 57 -1.392 -1.596 0.578 1.00 0.00 H new ATOM 0 HB2 SER A 57 -1.875 0.427 -0.783 1.00 0.00 H new ATOM 0 HB3 SER A 57 -1.296 0.839 0.819 1.00 0.00 H new ATOM 0 HG SER A 57 0.246 1.924 -0.138 1.00 0.00 H new ATOM 857 N SER A 58 0.173 -2.971 -1.201 1.00 0.00 N ATOM 858 CA SER A 58 0.489 -3.720 -2.411 1.00 0.00 C ATOM 859 C SER A 58 -0.664 -4.642 -2.796 1.00 0.00 C ATOM 860 O SER A 58 -0.452 -5.787 -3.191 1.00 0.00 O ATOM 861 CB SER A 58 1.766 -4.539 -2.210 1.00 0.00 C ATOM 862 OG SER A 58 1.509 -5.707 -1.450 1.00 0.00 O ATOM 0 H SER A 58 0.341 -3.481 -0.334 1.00 0.00 H new ATOM 0 HA SER A 58 0.646 -3.006 -3.220 1.00 0.00 H new ATOM 0 HB2 SER A 58 2.180 -4.816 -3.179 1.00 0.00 H new ATOM 0 HB3 SER A 58 2.516 -3.931 -1.705 1.00 0.00 H new ATOM 0 HG SER A 58 0.849 -6.262 -1.916 1.00 0.00 H new ATOM 868 N ASN A 59 -1.886 -4.132 -2.678 1.00 0.00 N ATOM 869 CA ASN A 59 -3.074 -4.908 -3.013 1.00 0.00 C ATOM 870 C ASN A 59 -4.220 -3.994 -3.436 1.00 0.00 C ATOM 871 O ASN A 59 -4.467 -2.963 -2.812 1.00 0.00 O ATOM 872 CB ASN A 59 -3.503 -5.763 -1.819 1.00 0.00 C ATOM 873 CG ASN A 59 -2.357 -6.577 -1.250 1.00 0.00 C ATOM 874 OD1 ASN A 59 -2.103 -7.701 -1.684 1.00 0.00 O ATOM 875 ND2 ASN A 59 -1.660 -6.012 -0.271 1.00 0.00 N ATOM 0 H ASN A 59 -2.079 -3.185 -2.353 1.00 0.00 H new ATOM 0 HA ASN A 59 -2.827 -5.561 -3.850 1.00 0.00 H new ATOM 0 HB2 ASN A 59 -3.908 -5.117 -1.040 1.00 0.00 H new ATOM 0 HB3 ASN A 59 -4.305 -6.434 -2.126 1.00 0.00 H new ATOM 0 HD21 ASN A 59 -0.878 -6.512 0.153 1.00 0.00 H new ATOM 0 HD22 ASN A 59 -1.906 -5.078 0.057 1.00 0.00 H new ATOM 882 N GLU A 60 -4.916 -4.381 -4.501 1.00 0.00 N ATOM 883 CA GLU A 60 -6.035 -3.595 -5.007 1.00 0.00 C ATOM 884 C GLU A 60 -7.359 -4.317 -4.767 1.00 0.00 C ATOM 885 O GLU A 60 -7.454 -5.534 -4.932 1.00 0.00 O ATOM 886 CB GLU A 60 -5.858 -3.317 -6.501 1.00 0.00 C ATOM 887 CG GLU A 60 -4.578 -2.567 -6.832 1.00 0.00 C ATOM 888 CD GLU A 60 -4.710 -1.710 -8.076 1.00 0.00 C ATOM 889 OE1 GLU A 60 -5.471 -0.720 -8.037 1.00 0.00 O ATOM 890 OE2 GLU A 60 -4.053 -2.029 -9.089 1.00 0.00 O ATOM 0 H GLU A 60 -4.725 -5.233 -5.029 1.00 0.00 H new ATOM 0 HA GLU A 60 -6.053 -2.648 -4.468 1.00 0.00 H new ATOM 0 HB2 GLU A 60 -5.865 -4.263 -7.042 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -6.711 -2.739 -6.858 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -4.303 -1.935 -5.988 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -3.768 -3.283 -6.972 1.00 0.00 H new ATOM 897 N LEU A 61 -8.377 -3.558 -4.376 1.00 0.00 N ATOM 898 CA LEU A 61 -9.695 -4.124 -4.112 1.00 0.00 C ATOM 899 C LEU A 61 -10.791 -3.259 -4.727 1.00 0.00 C ATOM 900 O LEU A 61 -10.741 -2.032 -4.655 1.00 0.00 O ATOM 901 CB LEU A 61 -9.922 -4.259 -2.606 1.00 0.00 C ATOM 902 CG LEU A 61 -10.861 -5.383 -2.166 1.00 0.00 C ATOM 903 CD1 LEU A 61 -10.331 -6.732 -2.626 1.00 0.00 C ATOM 904 CD2 LEU A 61 -11.043 -5.366 -0.656 1.00 0.00 C ATOM 0 H LEU A 61 -8.315 -2.550 -4.235 1.00 0.00 H new ATOM 0 HA LEU A 61 -9.737 -5.113 -4.569 1.00 0.00 H new ATOM 0 HB2 LEU A 61 -8.956 -4.411 -2.126 1.00 0.00 H new ATOM 0 HB3 LEU A 61 -10.318 -3.315 -2.233 1.00 0.00 H new ATOM 0 HG LEU A 61 -11.834 -5.220 -2.630 1.00 0.00 H new ATOM 0 HD11 LEU A 61 -11.012 -7.520 -2.304 1.00 0.00 H new ATOM 0 HD12 LEU A 61 -10.254 -6.741 -3.713 1.00 0.00 H new ATOM 0 HD13 LEU A 61 -9.346 -6.904 -2.191 1.00 0.00 H new ATOM 0 HD21 LEU A 61 -11.714 -6.173 -0.361 1.00 0.00 H new ATOM 0 HD22 LEU A 61 -10.076 -5.503 -0.171 1.00 0.00 H new ATOM 0 HD23 LEU A 61 -11.469 -4.410 -0.352 1.00 0.00 H new ATOM 916 N ALA A 62 -11.782 -3.909 -5.330 1.00 0.00 N ATOM 917 CA ALA A 62 -12.893 -3.200 -5.953 1.00 0.00 C ATOM 918 C ALA A 62 -13.953 -2.826 -4.923 1.00 0.00 C ATOM 919 O ALA A 62 -14.735 -3.672 -4.487 1.00 0.00 O ATOM 920 CB ALA A 62 -13.504 -4.047 -7.060 1.00 0.00 C ATOM 0 H ALA A 62 -11.838 -4.925 -5.400 1.00 0.00 H new ATOM 0 HA ALA A 62 -12.506 -2.278 -6.387 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -14.333 -3.506 -7.517 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -12.748 -4.258 -7.816 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -13.870 -4.984 -6.641 1.00 0.00 H new ATOM 926 N LEU A 63 -13.972 -1.555 -4.536 1.00 0.00 N ATOM 927 CA LEU A 63 -14.937 -1.069 -3.556 1.00 0.00 C ATOM 928 C LEU A 63 -16.209 -0.580 -4.239 1.00 0.00 C ATOM 929 O LEU A 63 -16.220 -0.255 -5.427 1.00 0.00 O ATOM 930 CB LEU A 63 -14.324 0.060 -2.725 1.00 0.00 C ATOM 931 CG LEU A 63 -13.443 -0.371 -1.552 1.00 0.00 C ATOM 932 CD1 LEU A 63 -12.684 0.820 -0.989 1.00 0.00 C ATOM 933 CD2 LEU A 63 -14.284 -1.030 -0.468 1.00 0.00 C ATOM 0 H LEU A 63 -13.331 -0.843 -4.886 1.00 0.00 H new ATOM 0 HA LEU A 63 -15.197 -1.898 -2.897 1.00 0.00 H new ATOM 0 HB2 LEU A 63 -13.730 0.690 -3.387 1.00 0.00 H new ATOM 0 HB3 LEU A 63 -15.133 0.679 -2.337 1.00 0.00 H new ATOM 0 HG LEU A 63 -12.718 -1.099 -1.915 1.00 0.00 H new ATOM 0 HD11 LEU A 63 -12.062 0.494 -0.155 1.00 0.00 H new ATOM 0 HD12 LEU A 63 -12.052 1.249 -1.767 1.00 0.00 H new ATOM 0 HD13 LEU A 63 -13.393 1.572 -0.641 1.00 0.00 H new ATOM 0 HD21 LEU A 63 -13.641 -1.331 0.359 1.00 0.00 H new ATOM 0 HD22 LEU A 63 -15.032 -0.324 -0.108 1.00 0.00 H new ATOM 0 HD23 LEU A 63 -14.782 -1.909 -0.878 1.00 0.00 H new ATOM 945 N PRO A 64 -17.309 -0.525 -3.474 1.00 0.00 N ATOM 946 CA PRO A 64 -18.607 -0.074 -3.984 1.00 0.00 C ATOM 947 C PRO A 64 -18.624 1.420 -4.287 1.00 0.00 C ATOM 948 O PRO A 64 -19.511 1.912 -4.983 1.00 0.00 O ATOM 949 CB PRO A 64 -19.571 -0.399 -2.840 1.00 0.00 C ATOM 950 CG PRO A 64 -18.720 -0.397 -1.617 1.00 0.00 C ATOM 951 CD PRO A 64 -17.370 -0.898 -2.050 1.00 0.00 C ATOM 0 HA PRO A 64 -18.864 -0.558 -4.926 1.00 0.00 H new ATOM 0 HB2 PRO A 64 -20.367 0.342 -2.770 1.00 0.00 H new ATOM 0 HB3 PRO A 64 -20.049 -1.367 -2.988 1.00 0.00 H new ATOM 0 HG2 PRO A 64 -18.647 0.605 -1.194 1.00 0.00 H new ATOM 0 HG3 PRO A 64 -19.145 -1.039 -0.845 1.00 0.00 H new ATOM 0 HD2 PRO A 64 -16.567 -0.434 -1.478 1.00 0.00 H new ATOM 0 HD3 PRO A 64 -17.278 -1.975 -1.912 1.00 0.00 H new ATOM 959 N SER A 65 -17.637 2.137 -3.759 1.00 0.00 N ATOM 960 CA SER A 65 -17.540 3.577 -3.970 1.00 0.00 C ATOM 961 C SER A 65 -16.997 3.887 -5.361 1.00 0.00 C ATOM 962 O SER A 65 -17.563 4.698 -6.095 1.00 0.00 O ATOM 963 CB SER A 65 -16.641 4.211 -2.906 1.00 0.00 C ATOM 964 OG SER A 65 -16.485 3.349 -1.792 1.00 0.00 O ATOM 0 H SER A 65 -16.893 1.744 -3.182 1.00 0.00 H new ATOM 0 HA SER A 65 -18.542 3.999 -3.888 1.00 0.00 H new ATOM 0 HB2 SER A 65 -15.665 4.435 -3.336 1.00 0.00 H new ATOM 0 HB3 SER A 65 -17.070 5.158 -2.580 1.00 0.00 H new ATOM 0 HG SER A 65 -15.905 3.776 -1.127 1.00 0.00 H new ATOM 970 N TYR A 66 -15.896 3.235 -5.718 1.00 0.00 N ATOM 971 CA TYR A 66 -15.274 3.441 -7.020 1.00 0.00 C ATOM 972 C TYR A 66 -15.627 2.308 -7.979 1.00 0.00 C ATOM 973 O TYR A 66 -15.923 1.185 -7.571 1.00 0.00 O ATOM 974 CB TYR A 66 -13.755 3.544 -6.872 1.00 0.00 C ATOM 975 CG TYR A 66 -13.308 4.690 -5.993 1.00 0.00 C ATOM 976 CD1 TYR A 66 -13.126 5.964 -6.519 1.00 0.00 C ATOM 977 CD2 TYR A 66 -13.067 4.500 -4.639 1.00 0.00 C ATOM 978 CE1 TYR A 66 -12.717 7.014 -5.720 1.00 0.00 C ATOM 979 CE2 TYR A 66 -12.659 5.545 -3.832 1.00 0.00 C ATOM 980 CZ TYR A 66 -12.486 6.800 -4.377 1.00 0.00 C ATOM 981 OH TYR A 66 -12.078 7.843 -3.577 1.00 0.00 O ATOM 0 H TYR A 66 -15.416 2.559 -5.124 1.00 0.00 H new ATOM 0 HA TYR A 66 -15.657 4.374 -7.433 1.00 0.00 H new ATOM 0 HB2 TYR A 66 -13.375 2.610 -6.458 1.00 0.00 H new ATOM 0 HB3 TYR A 66 -13.309 3.660 -7.860 1.00 0.00 H new ATOM 0 HD1 TYR A 66 -13.307 6.136 -7.570 1.00 0.00 H new ATOM 0 HD2 TYR A 66 -13.201 3.518 -4.209 1.00 0.00 H new ATOM 0 HE1 TYR A 66 -12.579 7.997 -6.145 1.00 0.00 H new ATOM 0 HE2 TYR A 66 -12.477 5.380 -2.780 1.00 0.00 H new ATOM 0 HH TYR A 66 -11.961 7.524 -2.658 1.00 0.00 H new ATOM 991 N PRO A 67 -15.596 2.609 -9.286 1.00 0.00 N ATOM 992 CA PRO A 67 -15.909 1.630 -10.331 1.00 0.00 C ATOM 993 C PRO A 67 -14.839 0.551 -10.453 1.00 0.00 C ATOM 994 O PRO A 67 -15.148 -0.629 -10.624 1.00 0.00 O ATOM 995 CB PRO A 67 -15.963 2.476 -11.605 1.00 0.00 C ATOM 996 CG PRO A 67 -15.099 3.654 -11.314 1.00 0.00 C ATOM 997 CD PRO A 67 -15.252 3.928 -9.843 1.00 0.00 C ATOM 0 HA PRO A 67 -16.833 1.091 -10.121 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -15.595 1.918 -12.466 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -16.984 2.781 -11.835 1.00 0.00 H new ATOM 0 HG2 PRO A 67 -14.059 3.447 -11.566 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -15.404 4.517 -11.905 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -14.332 4.320 -9.409 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -16.034 4.662 -9.650 1.00 0.00 H new ATOM 1005 N LYS A 68 -13.578 0.961 -10.364 1.00 0.00 N ATOM 1006 CA LYS A 68 -12.461 0.030 -10.463 1.00 0.00 C ATOM 1007 C LYS A 68 -11.712 -0.065 -9.138 1.00 0.00 C ATOM 1008 O LYS A 68 -11.771 0.834 -8.299 1.00 0.00 O ATOM 1009 CB LYS A 68 -11.502 0.467 -11.573 1.00 0.00 C ATOM 1010 CG LYS A 68 -11.255 1.966 -11.607 1.00 0.00 C ATOM 1011 CD LYS A 68 -10.139 2.325 -12.575 1.00 0.00 C ATOM 1012 CE LYS A 68 -10.525 3.501 -13.459 1.00 0.00 C ATOM 1013 NZ LYS A 68 -11.704 3.189 -14.314 1.00 0.00 N ATOM 0 H LYS A 68 -13.304 1.933 -10.223 1.00 0.00 H new ATOM 0 HA LYS A 68 -12.862 -0.954 -10.705 1.00 0.00 H new ATOM 0 HB2 LYS A 68 -10.550 -0.047 -11.442 1.00 0.00 H new ATOM 0 HB3 LYS A 68 -11.905 0.152 -12.535 1.00 0.00 H new ATOM 0 HG2 LYS A 68 -12.171 2.480 -11.899 1.00 0.00 H new ATOM 0 HG3 LYS A 68 -10.998 2.316 -10.607 1.00 0.00 H new ATOM 0 HD2 LYS A 68 -9.236 2.570 -12.016 1.00 0.00 H new ATOM 0 HD3 LYS A 68 -9.904 1.462 -13.198 1.00 0.00 H new ATOM 0 HE2 LYS A 68 -10.748 4.367 -12.835 1.00 0.00 H new ATOM 0 HE3 LYS A 68 -9.680 3.773 -14.091 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 -11.669 3.767 -15.178 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 -11.690 2.181 -14.570 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 -12.578 3.401 -13.791 1.00 0.00 H new ATOM 1027 N PRO A 69 -10.988 -1.177 -8.944 1.00 0.00 N ATOM 1028 CA PRO A 69 -10.212 -1.414 -7.723 1.00 0.00 C ATOM 1029 C PRO A 69 -9.003 -0.491 -7.617 1.00 0.00 C ATOM 1030 O PRO A 69 -8.140 -0.478 -8.496 1.00 0.00 O ATOM 1031 CB PRO A 69 -9.763 -2.870 -7.865 1.00 0.00 C ATOM 1032 CG PRO A 69 -9.757 -3.124 -9.333 1.00 0.00 C ATOM 1033 CD PRO A 69 -10.872 -2.290 -9.902 1.00 0.00 C ATOM 0 HA PRO A 69 -10.797 -1.220 -6.824 1.00 0.00 H new ATOM 0 HB2 PRO A 69 -8.774 -3.023 -7.433 1.00 0.00 H new ATOM 0 HB3 PRO A 69 -10.444 -3.546 -7.349 1.00 0.00 H new ATOM 0 HG2 PRO A 69 -8.799 -2.847 -9.773 1.00 0.00 H new ATOM 0 HG3 PRO A 69 -9.912 -4.181 -9.547 1.00 0.00 H new ATOM 0 HD2 PRO A 69 -10.636 -1.934 -10.905 1.00 0.00 H new ATOM 0 HD3 PRO A 69 -11.801 -2.856 -9.975 1.00 0.00 H new ATOM 1041 N VAL A 70 -8.945 0.279 -6.535 1.00 0.00 N ATOM 1042 CA VAL A 70 -7.839 1.204 -6.314 1.00 0.00 C ATOM 1043 C VAL A 70 -6.832 0.630 -5.324 1.00 0.00 C ATOM 1044 O VAL A 70 -6.987 -0.495 -4.848 1.00 0.00 O ATOM 1045 CB VAL A 70 -8.341 2.563 -5.789 1.00 0.00 C ATOM 1046 CG1 VAL A 70 -9.089 3.313 -6.881 1.00 0.00 C ATOM 1047 CG2 VAL A 70 -9.222 2.368 -4.565 1.00 0.00 C ATOM 0 H VAL A 70 -9.650 0.281 -5.798 1.00 0.00 H new ATOM 0 HA VAL A 70 -7.352 1.352 -7.278 1.00 0.00 H new ATOM 0 HB VAL A 70 -7.479 3.161 -5.496 1.00 0.00 H new ATOM 0 HG11 VAL A 70 -9.436 4.270 -6.492 1.00 0.00 H new ATOM 0 HG12 VAL A 70 -8.423 3.485 -7.726 1.00 0.00 H new ATOM 0 HG13 VAL A 70 -9.945 2.722 -7.208 1.00 0.00 H new ATOM 0 HG21 VAL A 70 -9.568 3.338 -4.207 1.00 0.00 H new ATOM 0 HG22 VAL A 70 -10.081 1.751 -4.830 1.00 0.00 H new ATOM 0 HG23 VAL A 70 -8.650 1.875 -3.780 1.00 0.00 H new ATOM 1057 N ARG A 71 -5.801 1.410 -5.017 1.00 0.00 N ATOM 1058 CA ARG A 71 -4.768 0.979 -4.084 1.00 0.00 C ATOM 1059 C ARG A 71 -5.233 1.149 -2.640 1.00 0.00 C ATOM 1060 O ARG A 71 -5.607 2.245 -2.223 1.00 0.00 O ATOM 1061 CB ARG A 71 -3.480 1.772 -4.312 1.00 0.00 C ATOM 1062 CG ARG A 71 -2.424 1.542 -3.244 1.00 0.00 C ATOM 1063 CD ARG A 71 -1.196 2.406 -3.479 1.00 0.00 C ATOM 1064 NE ARG A 71 -1.522 3.830 -3.489 1.00 0.00 N ATOM 1065 CZ ARG A 71 -0.719 4.765 -3.984 1.00 0.00 C ATOM 1066 NH1 ARG A 71 0.452 4.428 -4.507 1.00 0.00 N ATOM 1067 NH2 ARG A 71 -1.087 6.039 -3.958 1.00 0.00 N ATOM 0 H ARG A 71 -5.659 2.344 -5.401 1.00 0.00 H new ATOM 0 HA ARG A 71 -4.572 -0.078 -4.263 1.00 0.00 H new ATOM 0 HB2 ARG A 71 -3.066 1.504 -5.284 1.00 0.00 H new ATOM 0 HB3 ARG A 71 -3.720 2.835 -4.350 1.00 0.00 H new ATOM 0 HG2 ARG A 71 -2.843 1.763 -2.263 1.00 0.00 H new ATOM 0 HG3 ARG A 71 -2.135 0.491 -3.237 1.00 0.00 H new ATOM 0 HD2 ARG A 71 -0.459 2.208 -2.700 1.00 0.00 H new ATOM 0 HD3 ARG A 71 -0.737 2.133 -4.429 1.00 0.00 H new ATOM 0 HE ARG A 71 -2.416 4.122 -3.094 1.00 0.00 H new ATOM 0 HH11 ARG A 71 0.738 3.449 -4.530 1.00 0.00 H new ATOM 0 HH12 ARG A 71 1.067 5.148 -4.887 1.00 0.00 H new ATOM 0 HH21 ARG A 71 -1.988 6.302 -3.558 1.00 0.00 H new ATOM 0 HH22 ARG A 71 -0.469 6.756 -4.338 1.00 0.00 H new ATOM 1081 N VAL A 72 -5.209 0.057 -1.883 1.00 0.00 N ATOM 1082 CA VAL A 72 -5.628 0.085 -0.487 1.00 0.00 C ATOM 1083 C VAL A 72 -4.553 -0.501 0.421 1.00 0.00 C ATOM 1084 O VAL A 72 -3.539 -1.015 -0.051 1.00 0.00 O ATOM 1085 CB VAL A 72 -6.941 -0.693 -0.279 1.00 0.00 C ATOM 1086 CG1 VAL A 72 -8.119 0.088 -0.842 1.00 0.00 C ATOM 1087 CG2 VAL A 72 -6.850 -2.071 -0.917 1.00 0.00 C ATOM 0 H VAL A 72 -4.904 -0.858 -2.213 1.00 0.00 H new ATOM 0 HA VAL A 72 -5.789 1.131 -0.226 1.00 0.00 H new ATOM 0 HB VAL A 72 -7.101 -0.823 0.791 1.00 0.00 H new ATOM 0 HG11 VAL A 72 -9.038 -0.477 -0.686 1.00 0.00 H new ATOM 0 HG12 VAL A 72 -8.194 1.050 -0.335 1.00 0.00 H new ATOM 0 HG13 VAL A 72 -7.970 0.252 -1.909 1.00 0.00 H new ATOM 0 HG21 VAL A 72 -7.786 -2.607 -0.761 1.00 0.00 H new ATOM 0 HG22 VAL A 72 -6.667 -1.965 -1.986 1.00 0.00 H new ATOM 0 HG23 VAL A 72 -6.032 -2.629 -0.462 1.00 0.00 H new ATOM 1097 N CYS A 73 -4.782 -0.422 1.728 1.00 0.00 N ATOM 1098 CA CYS A 73 -3.834 -0.944 2.704 1.00 0.00 C ATOM 1099 C CYS A 73 -4.200 -2.370 3.108 1.00 0.00 C ATOM 1100 O CYS A 73 -5.367 -2.759 3.064 1.00 0.00 O ATOM 1101 CB CYS A 73 -3.798 -0.046 3.942 1.00 0.00 C ATOM 1102 SG CYS A 73 -5.295 -0.142 4.976 1.00 0.00 S ATOM 0 H CYS A 73 -5.617 -0.001 2.135 1.00 0.00 H new ATOM 0 HA CYS A 73 -2.846 -0.957 2.243 1.00 0.00 H new ATOM 0 HB2 CYS A 73 -2.933 -0.316 4.548 1.00 0.00 H new ATOM 0 HB3 CYS A 73 -3.655 0.987 3.624 1.00 0.00 H new ATOM 0 HG CYS A 73 -5.794 1.049 5.129 1.00 0.00 H new ATOM 1107 N ASP A 74 -3.194 -3.144 3.501 1.00 0.00 N ATOM 1108 CA ASP A 74 -3.408 -4.526 3.914 1.00 0.00 C ATOM 1109 C ASP A 74 -4.461 -4.607 5.015 1.00 0.00 C ATOM 1110 O ASP A 74 -5.233 -5.563 5.081 1.00 0.00 O ATOM 1111 CB ASP A 74 -2.097 -5.145 4.397 1.00 0.00 C ATOM 1112 CG ASP A 74 -1.748 -6.419 3.652 1.00 0.00 C ATOM 1113 OD1 ASP A 74 -2.629 -7.295 3.531 1.00 0.00 O ATOM 1114 OD2 ASP A 74 -0.594 -6.539 3.191 1.00 0.00 O ATOM 0 H ASP A 74 -2.222 -2.838 3.542 1.00 0.00 H new ATOM 0 HA ASP A 74 -3.768 -5.086 3.051 1.00 0.00 H new ATOM 0 HB2 ASP A 74 -1.290 -4.423 4.273 1.00 0.00 H new ATOM 0 HB3 ASP A 74 -2.171 -5.360 5.463 1.00 0.00 H new ATOM 1119 N SER A 75 -4.483 -3.598 5.880 1.00 0.00 N ATOM 1120 CA SER A 75 -5.437 -3.557 6.982 1.00 0.00 C ATOM 1121 C SER A 75 -6.871 -3.587 6.461 1.00 0.00 C ATOM 1122 O SER A 75 -7.784 -4.049 7.147 1.00 0.00 O ATOM 1123 CB SER A 75 -5.217 -2.302 7.830 1.00 0.00 C ATOM 1124 OG SER A 75 -5.218 -2.614 9.212 1.00 0.00 O ATOM 0 H SER A 75 -3.851 -2.798 5.839 1.00 0.00 H new ATOM 0 HA SER A 75 -5.275 -4.439 7.602 1.00 0.00 H new ATOM 0 HB2 SER A 75 -4.268 -1.838 7.559 1.00 0.00 H new ATOM 0 HB3 SER A 75 -6.000 -1.574 7.618 1.00 0.00 H new ATOM 0 HG SER A 75 -5.074 -1.796 9.732 1.00 0.00 H new ATOM 1130 N CYS A 76 -7.062 -3.090 5.243 1.00 0.00 N ATOM 1131 CA CYS A 76 -8.383 -3.058 4.628 1.00 0.00 C ATOM 1132 C CYS A 76 -8.594 -4.273 3.729 1.00 0.00 C ATOM 1133 O CYS A 76 -9.628 -4.938 3.797 1.00 0.00 O ATOM 1134 CB CYS A 76 -8.561 -1.773 3.818 1.00 0.00 C ATOM 1135 SG CYS A 76 -8.898 -0.296 4.831 1.00 0.00 S ATOM 0 H CYS A 76 -6.318 -2.704 4.662 1.00 0.00 H new ATOM 0 HA CYS A 76 -9.127 -3.083 5.424 1.00 0.00 H new ATOM 0 HB2 CYS A 76 -7.660 -1.599 3.230 1.00 0.00 H new ATOM 0 HB3 CYS A 76 -9.380 -1.911 3.113 1.00 0.00 H new ATOM 0 HG CYS A 76 -7.777 0.295 5.123 1.00 0.00 H new ATOM 1140 N HIS A 77 -7.606 -4.556 2.886 1.00 0.00 N ATOM 1141 CA HIS A 77 -7.682 -5.691 1.973 1.00 0.00 C ATOM 1142 C HIS A 77 -7.985 -6.980 2.732 1.00 0.00 C ATOM 1143 O HIS A 77 -9.011 -7.622 2.503 1.00 0.00 O ATOM 1144 CB HIS A 77 -6.373 -5.838 1.197 1.00 0.00 C ATOM 1145 CG HIS A 77 -6.431 -6.868 0.112 1.00 0.00 C ATOM 1146 ND1 HIS A 77 -5.525 -7.902 0.006 1.00 0.00 N ATOM 1147 CD2 HIS A 77 -7.296 -7.021 -0.918 1.00 0.00 C ATOM 1148 CE1 HIS A 77 -5.829 -8.645 -1.043 1.00 0.00 C ATOM 1149 NE2 HIS A 77 -6.900 -8.132 -1.621 1.00 0.00 N ATOM 0 H HIS A 77 -6.744 -4.015 2.816 1.00 0.00 H new ATOM 0 HA HIS A 77 -8.493 -5.505 1.269 1.00 0.00 H new ATOM 0 HB2 HIS A 77 -6.110 -4.875 0.759 1.00 0.00 H new ATOM 0 HB3 HIS A 77 -5.576 -6.100 1.893 1.00 0.00 H new ATOM 0 HD2 HIS A 77 -8.141 -6.387 -1.145 1.00 0.00 H new ATOM 0 HE1 HIS A 77 -5.293 -9.523 -1.372 1.00 0.00 H new ATOM 0 HE2 HIS A 77 -7.358 -8.501 -2.454 1.00 0.00 H new ATOM 1157 N THR A 78 -7.085 -7.353 3.636 1.00 0.00 N ATOM 1158 CA THR A 78 -7.255 -8.566 4.427 1.00 0.00 C ATOM 1159 C THR A 78 -8.561 -8.532 5.212 1.00 0.00 C ATOM 1160 O THR A 78 -9.191 -9.567 5.434 1.00 0.00 O ATOM 1161 CB THR A 78 -6.084 -8.764 5.409 1.00 0.00 C ATOM 1162 OG1 THR A 78 -4.839 -8.704 4.705 1.00 0.00 O ATOM 1163 CG2 THR A 78 -6.202 -10.099 6.129 1.00 0.00 C ATOM 0 H THR A 78 -6.231 -6.833 3.839 1.00 0.00 H new ATOM 0 HA THR A 78 -7.278 -9.400 3.726 1.00 0.00 H new ATOM 0 HB THR A 78 -6.120 -7.965 6.150 1.00 0.00 H new ATOM 0 HG1 THR A 78 -4.558 -7.769 4.616 1.00 0.00 H new ATOM 0 HG21 THR A 78 -5.365 -10.217 6.817 1.00 0.00 H new ATOM 0 HG22 THR A 78 -7.137 -10.130 6.688 1.00 0.00 H new ATOM 0 HG23 THR A 78 -6.189 -10.908 5.399 1.00 0.00 H new ATOM 1171 N LEU A 79 -8.965 -7.337 5.629 1.00 0.00 N ATOM 1172 CA LEU A 79 -10.198 -7.169 6.389 1.00 0.00 C ATOM 1173 C LEU A 79 -11.415 -7.510 5.535 1.00 0.00 C ATOM 1174 O LEU A 79 -12.146 -8.457 5.827 1.00 0.00 O ATOM 1175 CB LEU A 79 -10.310 -5.733 6.906 1.00 0.00 C ATOM 1176 CG LEU A 79 -11.604 -5.383 7.640 1.00 0.00 C ATOM 1177 CD1 LEU A 79 -11.792 -6.285 8.850 1.00 0.00 C ATOM 1178 CD2 LEU A 79 -11.601 -3.920 8.059 1.00 0.00 C ATOM 0 H LEU A 79 -8.456 -6.470 5.453 1.00 0.00 H new ATOM 0 HA LEU A 79 -10.169 -7.853 7.237 1.00 0.00 H new ATOM 0 HB2 LEU A 79 -9.472 -5.544 7.577 1.00 0.00 H new ATOM 0 HB3 LEU A 79 -10.201 -5.054 6.060 1.00 0.00 H new ATOM 0 HG LEU A 79 -12.440 -5.544 6.959 1.00 0.00 H new ATOM 0 HD11 LEU A 79 -12.718 -6.021 9.360 1.00 0.00 H new ATOM 0 HD12 LEU A 79 -11.840 -7.324 8.525 1.00 0.00 H new ATOM 0 HD13 LEU A 79 -10.952 -6.157 9.533 1.00 0.00 H new ATOM 0 HD21 LEU A 79 -12.530 -3.689 8.580 1.00 0.00 H new ATOM 0 HD22 LEU A 79 -10.757 -3.733 8.722 1.00 0.00 H new ATOM 0 HD23 LEU A 79 -11.514 -3.288 7.175 1.00 0.00 H new ATOM 1190 N LEU A 80 -11.626 -6.734 4.478 1.00 0.00 N ATOM 1191 CA LEU A 80 -12.753 -6.955 3.579 1.00 0.00 C ATOM 1192 C LEU A 80 -12.792 -8.403 3.100 1.00 0.00 C ATOM 1193 O LEU A 80 -13.859 -9.012 3.017 1.00 0.00 O ATOM 1194 CB LEU A 80 -12.666 -6.012 2.378 1.00 0.00 C ATOM 1195 CG LEU A 80 -12.854 -4.524 2.678 1.00 0.00 C ATOM 1196 CD1 LEU A 80 -11.791 -3.698 1.970 1.00 0.00 C ATOM 1197 CD2 LEU A 80 -14.247 -4.070 2.267 1.00 0.00 C ATOM 0 H LEU A 80 -11.031 -5.946 4.222 1.00 0.00 H new ATOM 0 HA LEU A 80 -13.671 -6.748 4.130 1.00 0.00 H new ATOM 0 HB2 LEU A 80 -11.693 -6.147 1.905 1.00 0.00 H new ATOM 0 HB3 LEU A 80 -13.419 -6.313 1.650 1.00 0.00 H new ATOM 0 HG LEU A 80 -12.746 -4.372 3.752 1.00 0.00 H new ATOM 0 HD11 LEU A 80 -11.941 -2.642 2.195 1.00 0.00 H new ATOM 0 HD12 LEU A 80 -10.803 -4.005 2.313 1.00 0.00 H new ATOM 0 HD13 LEU A 80 -11.866 -3.854 0.894 1.00 0.00 H new ATOM 0 HD21 LEU A 80 -14.364 -3.009 2.487 1.00 0.00 H new ATOM 0 HD22 LEU A 80 -14.383 -4.236 1.198 1.00 0.00 H new ATOM 0 HD23 LEU A 80 -14.993 -4.640 2.820 1.00 0.00 H new ATOM 1209 N LEU A 81 -11.622 -8.949 2.788 1.00 0.00 N ATOM 1210 CA LEU A 81 -11.521 -10.327 2.320 1.00 0.00 C ATOM 1211 C LEU A 81 -12.143 -11.291 3.326 1.00 0.00 C ATOM 1212 O LEU A 81 -12.848 -12.226 2.949 1.00 0.00 O ATOM 1213 CB LEU A 81 -10.057 -10.699 2.079 1.00 0.00 C ATOM 1214 CG LEU A 81 -9.436 -10.172 0.785 1.00 0.00 C ATOM 1215 CD1 LEU A 81 -7.918 -10.190 0.876 1.00 0.00 C ATOM 1216 CD2 LEU A 81 -9.910 -10.991 -0.407 1.00 0.00 C ATOM 0 H LEU A 81 -10.730 -8.459 2.851 1.00 0.00 H new ATOM 0 HA LEU A 81 -12.069 -10.406 1.381 1.00 0.00 H new ATOM 0 HB2 LEU A 81 -9.466 -10.331 2.918 1.00 0.00 H new ATOM 0 HB3 LEU A 81 -9.974 -11.786 2.082 1.00 0.00 H new ATOM 0 HG LEU A 81 -9.759 -9.141 0.643 1.00 0.00 H new ATOM 0 HD11 LEU A 81 -7.493 -9.812 -0.054 1.00 0.00 H new ATOM 0 HD12 LEU A 81 -7.596 -9.560 1.705 1.00 0.00 H new ATOM 0 HD13 LEU A 81 -7.576 -11.211 1.042 1.00 0.00 H new ATOM 0 HD21 LEU A 81 -9.458 -10.601 -1.319 1.00 0.00 H new ATOM 0 HD22 LEU A 81 -9.617 -12.032 -0.273 1.00 0.00 H new ATOM 0 HD23 LEU A 81 -10.995 -10.927 -0.484 1.00 0.00 H new ATOM 1228 N GLN A 82 -11.878 -11.054 4.607 1.00 0.00 N ATOM 1229 CA GLN A 82 -12.413 -11.900 5.667 1.00 0.00 C ATOM 1230 C GLN A 82 -13.901 -11.639 5.873 1.00 0.00 C ATOM 1231 O GLN A 82 -14.648 -12.531 6.277 1.00 0.00 O ATOM 1232 CB GLN A 82 -11.655 -11.658 6.973 1.00 0.00 C ATOM 1233 CG GLN A 82 -10.435 -12.550 7.143 1.00 0.00 C ATOM 1234 CD GLN A 82 -10.392 -13.228 8.498 1.00 0.00 C ATOM 1235 OE1 GLN A 82 -10.998 -12.756 9.461 1.00 0.00 O ATOM 1236 NE2 GLN A 82 -9.673 -14.341 8.581 1.00 0.00 N ATOM 0 H GLN A 82 -11.296 -10.283 4.936 1.00 0.00 H new ATOM 0 HA GLN A 82 -12.283 -12.940 5.367 1.00 0.00 H new ATOM 0 HB2 GLN A 82 -11.341 -10.615 7.013 1.00 0.00 H new ATOM 0 HB3 GLN A 82 -12.332 -11.819 7.812 1.00 0.00 H new ATOM 0 HG2 GLN A 82 -10.433 -13.309 6.361 1.00 0.00 H new ATOM 0 HG3 GLN A 82 -9.532 -11.954 7.011 1.00 0.00 H new ATOM 0 HE21 GLN A 82 -9.187 -14.697 7.758 1.00 0.00 H new ATOM 0 HE22 GLN A 82 -9.607 -14.840 9.468 1.00 0.00 H new