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 X(o=0.83,f=0.77) USER MOD Set 1.2: A 57 SER OG : rot -72:sc= 0.828 USER MOD Set 2.1: A 45 CYS SG : rot 144:sc= 0.736 USER MOD Set 2.2: A 47 ASN : amide:sc= -0.457 K(o=1.7,f=-0.51!) USER MOD Set 2.3: A 48 CYS SG : rot -61:sc= 0.657 USER MOD Set 2.4: A 73 CYS SG : rot -128:sc= 0.676 USER MOD Set 2.5: A 76 CYS SG : rot 83:sc= 0.0519 USER MOD Set 3.1: A 29 CYS SG : rot -162:sc= 0.0374 USER MOD Set 3.2: A 31 GLN : amide:sc= -0.334 X(o=1.1,f=1.4) USER MOD Set 3.3: A 32 CYS SG : rot 160:sc= -0.129 USER MOD Set 3.4: A 53 CYS SG : rot -130:sc= 0.946 USER MOD Set 3.5: A 55 THR OG1 : rot 180:sc= 0.0286 USER MOD Set 3.6: A 56 CYS SG : rot 81:sc= 0.564 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0.0241 USER MOD Single : A 28 HIS : no HD1:sc= -1.55 K(o=-1.5,f=-5.1!) 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 USER MOD Single : A 42 LYS NZ :NH3+ -119:sc= 0 (180deg=-0.00899) USER MOD Single : A 44 HIS : no HD1:sc= -0.988 X(o=-0.99,f=-1.4) USER MOD Single : A 50 HIS : no HD1:sc= -0.0357 X(o=-0.036,f=0) USER MOD Single : A 54 ASN : amide:sc= -0.117 K(o=-0.12,f=-0.77!) USER MOD Single : A 58 SER OG : rot 66:sc= 0.839 USER MOD Single : A 59 ASN :FLIP amide:sc= -0.643 F(o=-1.3,f=-0.64) 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 : no HD1:sc= -3.14! C(o=-3.1!,f=-2.9!) USER MOD Single : A 78 THR OG1 : rot 87:sc= 0.424 USER MOD Single : A 82 GLN : amide:sc= -0.344 X(o=-0.34,f=-0.43) USER MOD ----------------------------------------------------------------- ATOM 358 N ALA A 26 2.441 12.298 9.960 1.00 0.00 N ATOM 359 CA ALA A 26 2.710 10.951 9.471 1.00 0.00 C ATOM 360 C ALA A 26 4.199 10.750 9.208 1.00 0.00 C ATOM 361 O ALA A 26 4.600 10.367 8.108 1.00 0.00 O ATOM 362 CB ALA A 26 1.907 10.678 8.208 1.00 0.00 C ATOM 0 HA ALA A 26 2.405 10.243 10.242 1.00 0.00 H new ATOM 0 HB1 ALA A 26 2.118 9.669 7.854 1.00 0.00 H new ATOM 0 HB2 ALA A 26 0.843 10.771 8.426 1.00 0.00 H new ATOM 0 HB3 ALA A 26 2.184 11.398 7.438 1.00 0.00 H new ATOM 368 N THR A 27 5.016 11.012 10.223 1.00 0.00 N ATOM 369 CA THR A 27 6.460 10.861 10.101 1.00 0.00 C ATOM 370 C THR A 27 6.828 9.462 9.623 1.00 0.00 C ATOM 371 O THR A 27 7.726 9.293 8.796 1.00 0.00 O ATOM 372 CB THR A 27 7.169 11.136 11.441 1.00 0.00 C ATOM 373 OG1 THR A 27 6.564 12.258 12.094 1.00 0.00 O ATOM 374 CG2 THR A 27 8.650 11.409 11.223 1.00 0.00 C ATOM 0 H THR A 27 4.702 11.330 11.140 1.00 0.00 H new ATOM 0 HA THR A 27 6.793 11.593 9.365 1.00 0.00 H new ATOM 0 HB THR A 27 7.067 10.251 12.069 1.00 0.00 H new ATOM 0 HG1 THR A 27 7.019 12.425 12.946 1.00 0.00 H new ATOM 0 HG21 THR A 27 9.130 11.600 12.183 1.00 0.00 H new ATOM 0 HG22 THR A 27 9.114 10.543 10.752 1.00 0.00 H new ATOM 0 HG23 THR A 27 8.768 12.280 10.578 1.00 0.00 H new ATOM 382 N HIS A 28 6.130 8.459 10.146 1.00 0.00 N ATOM 383 CA HIS A 28 6.383 7.073 9.770 1.00 0.00 C ATOM 384 C HIS A 28 5.078 6.348 9.456 1.00 0.00 C ATOM 385 O HIS A 28 3.991 6.865 9.714 1.00 0.00 O ATOM 386 CB HIS A 28 7.126 6.346 10.892 1.00 0.00 C ATOM 387 CG HIS A 28 8.584 6.681 10.959 1.00 0.00 C ATOM 388 ND1 HIS A 28 9.056 7.972 11.063 1.00 0.00 N ATOM 389 CD2 HIS A 28 9.678 5.883 10.939 1.00 0.00 C ATOM 390 CE1 HIS A 28 10.377 7.954 11.102 1.00 0.00 C ATOM 391 NE2 HIS A 28 10.779 6.699 11.028 1.00 0.00 N ATOM 0 H HIS A 28 5.385 8.580 10.832 1.00 0.00 H new ATOM 0 HA HIS A 28 7.003 7.073 8.873 1.00 0.00 H new ATOM 0 HB2 HIS A 28 6.660 6.594 11.846 1.00 0.00 H new ATOM 0 HB3 HIS A 28 7.015 5.271 10.753 1.00 0.00 H new ATOM 0 HD2 HIS A 28 9.684 4.805 10.867 1.00 0.00 H new ATOM 0 HE1 HIS A 28 11.019 8.819 11.181 1.00 0.00 H new ATOM 0 HE2 HIS A 28 11.750 6.386 11.036 1.00 0.00 H new ATOM 399 N CYS A 29 5.193 5.148 8.896 1.00 0.00 N ATOM 400 CA CYS A 29 4.024 4.352 8.545 1.00 0.00 C ATOM 401 C CYS A 29 3.237 3.961 9.792 1.00 0.00 C ATOM 402 O CYS A 29 3.766 3.982 10.904 1.00 0.00 O ATOM 403 CB CYS A 29 4.446 3.096 7.780 1.00 0.00 C ATOM 404 SG CYS A 29 3.126 2.368 6.758 1.00 0.00 S ATOM 0 H CYS A 29 6.085 4.706 8.676 1.00 0.00 H new ATOM 0 HA CYS A 29 3.382 4.959 7.907 1.00 0.00 H new ATOM 0 HB2 CYS A 29 5.293 3.341 7.139 1.00 0.00 H new ATOM 0 HB3 CYS A 29 4.792 2.348 8.494 1.00 0.00 H new ATOM 0 HG CYS A 29 3.439 1.144 6.453 1.00 0.00 H new ATOM 409 N ARG A 30 1.972 3.603 9.599 1.00 0.00 N ATOM 410 CA ARG A 30 1.112 3.208 10.708 1.00 0.00 C ATOM 411 C ARG A 30 0.898 1.697 10.718 1.00 0.00 C ATOM 412 O ARG A 30 -0.114 1.208 11.221 1.00 0.00 O ATOM 413 CB ARG A 30 -0.237 3.924 10.617 1.00 0.00 C ATOM 414 CG ARG A 30 -0.929 4.093 11.959 1.00 0.00 C ATOM 415 CD ARG A 30 -0.934 5.547 12.405 1.00 0.00 C ATOM 416 NE ARG A 30 -1.870 5.780 13.501 1.00 0.00 N ATOM 417 CZ ARG A 30 -2.293 6.987 13.863 1.00 0.00 C ATOM 418 NH1 ARG A 30 -1.866 8.063 13.217 1.00 0.00 N ATOM 419 NH2 ARG A 30 -3.145 7.118 14.871 1.00 0.00 N ATOM 0 H ARG A 30 1.520 3.578 8.685 1.00 0.00 H new ATOM 0 HA ARG A 30 1.605 3.495 11.637 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -0.088 4.906 10.169 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -0.891 3.364 9.948 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -1.954 3.729 11.889 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -0.425 3.483 12.709 1.00 0.00 H new ATOM 0 HD2 ARG A 30 0.070 5.833 12.719 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -1.198 6.184 11.561 1.00 0.00 H new ATOM 0 HE ARG A 30 -2.218 4.972 14.017 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -1.212 7.966 12.441 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -2.192 8.988 13.496 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -3.476 6.292 15.369 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -3.469 8.045 15.148 1.00 0.00 H new ATOM 433 N GLN A 31 1.855 0.965 10.159 1.00 0.00 N ATOM 434 CA GLN A 31 1.770 -0.490 10.103 1.00 0.00 C ATOM 435 C GLN A 31 3.157 -1.120 10.178 1.00 0.00 C ATOM 436 O GLN A 31 3.479 -1.825 11.135 1.00 0.00 O ATOM 437 CB GLN A 31 1.066 -0.931 8.818 1.00 0.00 C ATOM 438 CG GLN A 31 0.843 -2.432 8.732 1.00 0.00 C ATOM 439 CD GLN A 31 0.056 -2.835 7.501 1.00 0.00 C ATOM 440 OE1 GLN A 31 -1.117 -2.487 7.358 1.00 0.00 O ATOM 441 NE2 GLN A 31 0.698 -3.573 6.603 1.00 0.00 N ATOM 0 H GLN A 31 2.698 1.355 9.738 1.00 0.00 H new ATOM 0 HA GLN A 31 1.190 -0.828 10.962 1.00 0.00 H new ATOM 0 HB2 GLN A 31 0.103 -0.424 8.749 1.00 0.00 H new ATOM 0 HB3 GLN A 31 1.658 -0.610 7.961 1.00 0.00 H new ATOM 0 HG2 GLN A 31 1.808 -2.939 8.724 1.00 0.00 H new ATOM 0 HG3 GLN A 31 0.314 -2.769 9.623 1.00 0.00 H new ATOM 0 HE21 GLN A 31 1.670 -3.839 6.762 1.00 0.00 H new ATOM 0 HE22 GLN A 31 0.219 -3.874 5.754 1.00 0.00 H new ATOM 450 N CYS A 32 3.975 -0.861 9.164 1.00 0.00 N ATOM 451 CA CYS A 32 5.327 -1.403 9.114 1.00 0.00 C ATOM 452 C CYS A 32 6.264 -0.613 10.023 1.00 0.00 C ATOM 453 O CYS A 32 7.281 -1.131 10.483 1.00 0.00 O ATOM 454 CB CYS A 32 5.855 -1.382 7.678 1.00 0.00 C ATOM 455 SG CYS A 32 6.214 0.287 7.042 1.00 0.00 S ATOM 0 H CYS A 32 3.725 -0.278 8.365 1.00 0.00 H new ATOM 0 HA CYS A 32 5.291 -2.434 9.466 1.00 0.00 H new ATOM 0 HB2 CYS A 32 6.764 -1.982 7.628 1.00 0.00 H new ATOM 0 HB3 CYS A 32 5.123 -1.858 7.026 1.00 0.00 H new ATOM 0 HG CYS A 32 7.027 0.201 6.031 1.00 0.00 H new ATOM 460 N GLU A 33 5.912 0.644 10.277 1.00 0.00 N ATOM 461 CA GLU A 33 6.722 1.505 11.131 1.00 0.00 C ATOM 462 C GLU A 33 8.102 1.732 10.522 1.00 0.00 C ATOM 463 O GLU A 33 9.124 1.441 11.144 1.00 0.00 O ATOM 464 CB GLU A 33 6.862 0.891 12.526 1.00 0.00 C ATOM 465 CG GLU A 33 5.555 0.366 13.094 1.00 0.00 C ATOM 466 CD GLU A 33 5.520 0.405 14.610 1.00 0.00 C ATOM 467 OE1 GLU A 33 5.273 1.493 15.170 1.00 0.00 O ATOM 468 OE2 GLU A 33 5.739 -0.653 15.235 1.00 0.00 O ATOM 0 H GLU A 33 5.073 1.088 9.904 1.00 0.00 H new ATOM 0 HA GLU A 33 6.218 2.468 11.215 1.00 0.00 H new ATOM 0 HB2 GLU A 33 7.584 0.075 12.484 1.00 0.00 H new ATOM 0 HB3 GLU A 33 7.268 1.641 13.205 1.00 0.00 H new ATOM 0 HG2 GLU A 33 4.728 0.957 12.700 1.00 0.00 H new ATOM 0 HG3 GLU A 33 5.403 -0.659 12.757 1.00 0.00 H new ATOM 475 N LYS A 34 8.124 2.254 9.300 1.00 0.00 N ATOM 476 CA LYS A 34 9.378 2.522 8.605 1.00 0.00 C ATOM 477 C LYS A 34 9.490 3.998 8.234 1.00 0.00 C ATOM 478 O LYS A 34 8.485 4.659 7.976 1.00 0.00 O ATOM 479 CB LYS A 34 9.480 1.660 7.345 1.00 0.00 C ATOM 480 CG LYS A 34 9.676 0.181 7.634 1.00 0.00 C ATOM 481 CD LYS A 34 11.094 -0.265 7.321 1.00 0.00 C ATOM 482 CE LYS A 34 11.180 -1.775 7.160 1.00 0.00 C ATOM 483 NZ LYS A 34 12.441 -2.323 7.732 1.00 0.00 N ATOM 0 H LYS A 34 7.288 2.500 8.770 1.00 0.00 H new ATOM 0 HA LYS A 34 10.198 2.271 9.278 1.00 0.00 H new ATOM 0 HB2 LYS A 34 8.574 1.789 6.752 1.00 0.00 H new ATOM 0 HB3 LYS A 34 10.312 2.016 6.737 1.00 0.00 H new ATOM 0 HG2 LYS A 34 9.454 -0.018 8.682 1.00 0.00 H new ATOM 0 HG3 LYS A 34 8.971 -0.403 7.042 1.00 0.00 H new ATOM 0 HD2 LYS A 34 11.436 0.220 6.406 1.00 0.00 H new ATOM 0 HD3 LYS A 34 11.762 0.056 8.120 1.00 0.00 H new ATOM 0 HE2 LYS A 34 10.326 -2.242 7.651 1.00 0.00 H new ATOM 0 HE3 LYS A 34 11.119 -2.031 6.102 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 12.461 -3.355 7.602 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 13.256 -1.897 7.247 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 12.487 -2.101 8.747 1.00 0.00 H new ATOM 497 N GLU A 35 10.718 4.505 8.209 1.00 0.00 N ATOM 498 CA GLU A 35 10.959 5.903 7.869 1.00 0.00 C ATOM 499 C GLU A 35 10.643 6.167 6.400 1.00 0.00 C ATOM 500 O GLU A 35 11.184 5.512 5.509 1.00 0.00 O ATOM 501 CB GLU A 35 12.412 6.279 8.165 1.00 0.00 C ATOM 502 CG GLU A 35 12.713 7.754 7.960 1.00 0.00 C ATOM 503 CD GLU A 35 14.183 8.081 8.139 1.00 0.00 C ATOM 504 OE1 GLU A 35 14.736 7.755 9.211 1.00 0.00 O ATOM 505 OE2 GLU A 35 14.780 8.661 7.209 1.00 0.00 O ATOM 0 H GLU A 35 11.561 3.970 8.420 1.00 0.00 H new ATOM 0 HA GLU A 35 10.300 6.519 8.481 1.00 0.00 H new ATOM 0 HB2 GLU A 35 12.646 6.009 9.195 1.00 0.00 H new ATOM 0 HB3 GLU A 35 13.069 5.690 7.524 1.00 0.00 H new ATOM 0 HG2 GLU A 35 12.398 8.049 6.959 1.00 0.00 H new ATOM 0 HG3 GLU A 35 12.126 8.342 8.665 1.00 0.00 H new ATOM 512 N PHE A 36 9.763 7.132 6.154 1.00 0.00 N ATOM 513 CA PHE A 36 9.372 7.483 4.794 1.00 0.00 C ATOM 514 C PHE A 36 10.543 8.102 4.035 1.00 0.00 C ATOM 515 O PHE A 36 11.299 8.903 4.584 1.00 0.00 O ATOM 516 CB PHE A 36 8.192 8.457 4.815 1.00 0.00 C ATOM 517 CG PHE A 36 6.866 7.787 5.035 1.00 0.00 C ATOM 518 CD1 PHE A 36 6.355 6.906 4.095 1.00 0.00 C ATOM 519 CD2 PHE A 36 6.130 8.038 6.182 1.00 0.00 C ATOM 520 CE1 PHE A 36 5.136 6.287 4.295 1.00 0.00 C ATOM 521 CE2 PHE A 36 4.910 7.422 6.387 1.00 0.00 C ATOM 522 CZ PHE A 36 4.412 6.547 5.442 1.00 0.00 C ATOM 0 H PHE A 36 9.307 7.685 6.880 1.00 0.00 H new ATOM 0 HA PHE A 36 9.071 6.569 4.282 1.00 0.00 H new ATOM 0 HB2 PHE A 36 8.353 9.193 5.602 1.00 0.00 H new ATOM 0 HB3 PHE A 36 8.163 9.001 3.871 1.00 0.00 H new ATOM 0 HD1 PHE A 36 6.916 6.701 3.195 1.00 0.00 H new ATOM 0 HD2 PHE A 36 6.514 8.723 6.924 1.00 0.00 H new ATOM 0 HE1 PHE A 36 4.750 5.601 3.556 1.00 0.00 H new ATOM 0 HE2 PHE A 36 4.346 7.625 7.286 1.00 0.00 H new ATOM 0 HZ PHE A 36 3.458 6.067 5.600 1.00 0.00 H new ATOM 532 N SER A 37 10.685 7.723 2.769 1.00 0.00 N ATOM 533 CA SER A 37 11.766 8.236 1.935 1.00 0.00 C ATOM 534 C SER A 37 11.229 8.733 0.596 1.00 0.00 C ATOM 535 O SER A 37 10.072 8.491 0.250 1.00 0.00 O ATOM 536 CB SER A 37 12.819 7.151 1.703 1.00 0.00 C ATOM 537 OG SER A 37 14.055 7.717 1.304 1.00 0.00 O ATOM 0 H SER A 37 10.066 7.063 2.299 1.00 0.00 H new ATOM 0 HA SER A 37 12.227 9.075 2.457 1.00 0.00 H new ATOM 0 HB2 SER A 37 12.958 6.573 2.617 1.00 0.00 H new ATOM 0 HB3 SER A 37 12.469 6.458 0.938 1.00 0.00 H new ATOM 0 HG SER A 37 14.712 7.003 1.164 1.00 0.00 H new ATOM 543 N ILE A 38 12.078 9.429 -0.153 1.00 0.00 N ATOM 544 CA ILE A 38 11.690 9.959 -1.454 1.00 0.00 C ATOM 545 C ILE A 38 11.131 8.861 -2.351 1.00 0.00 C ATOM 546 O ILE A 38 10.064 9.014 -2.946 1.00 0.00 O ATOM 547 CB ILE A 38 12.880 10.631 -2.165 1.00 0.00 C ATOM 548 CG1 ILE A 38 13.506 11.696 -1.263 1.00 0.00 C ATOM 549 CG2 ILE A 38 12.431 11.244 -3.484 1.00 0.00 C ATOM 550 CD1 ILE A 38 14.906 11.351 -0.803 1.00 0.00 C ATOM 0 H ILE A 38 13.038 9.639 0.119 1.00 0.00 H new ATOM 0 HA ILE A 38 10.916 10.705 -1.273 1.00 0.00 H new ATOM 0 HB ILE A 38 13.633 9.872 -2.376 1.00 0.00 H new ATOM 0 HG12 ILE A 38 13.532 12.645 -1.799 1.00 0.00 H new ATOM 0 HG13 ILE A 38 12.870 11.840 -0.389 1.00 0.00 H new ATOM 0 HG21 ILE A 38 13.283 11.715 -3.975 1.00 0.00 H new ATOM 0 HG22 ILE A 38 12.027 10.464 -4.129 1.00 0.00 H new ATOM 0 HG23 ILE A 38 11.662 11.993 -3.294 1.00 0.00 H new ATOM 0 HD11 ILE A 38 15.288 12.150 -0.168 1.00 0.00 H new ATOM 0 HD12 ILE A 38 14.884 10.418 -0.239 1.00 0.00 H new ATOM 0 HD13 ILE A 38 15.556 11.236 -1.670 1.00 0.00 H new ATOM 562 N SER A 39 11.857 7.751 -2.442 1.00 0.00 N ATOM 563 CA SER A 39 11.434 6.626 -3.268 1.00 0.00 C ATOM 564 C SER A 39 10.198 5.954 -2.679 1.00 0.00 C ATOM 565 O SER A 39 9.323 5.490 -3.410 1.00 0.00 O ATOM 566 CB SER A 39 12.569 5.608 -3.400 1.00 0.00 C ATOM 567 OG SER A 39 12.477 4.899 -4.623 1.00 0.00 O ATOM 0 H SER A 39 12.741 7.607 -1.954 1.00 0.00 H new ATOM 0 HA SER A 39 11.181 7.008 -4.257 1.00 0.00 H new ATOM 0 HB2 SER A 39 13.530 6.120 -3.344 1.00 0.00 H new ATOM 0 HB3 SER A 39 12.532 4.907 -2.566 1.00 0.00 H new ATOM 0 HG SER A 39 13.214 4.256 -4.685 1.00 0.00 H new ATOM 573 N ARG A 40 10.135 5.905 -1.353 1.00 0.00 N ATOM 574 CA ARG A 40 9.007 5.288 -0.664 1.00 0.00 C ATOM 575 C ARG A 40 7.936 6.325 -0.338 1.00 0.00 C ATOM 576 O ARG A 40 7.750 6.697 0.821 1.00 0.00 O ATOM 577 CB ARG A 40 9.479 4.605 0.621 1.00 0.00 C ATOM 578 CG ARG A 40 8.370 3.885 1.370 1.00 0.00 C ATOM 579 CD ARG A 40 8.580 3.951 2.875 1.00 0.00 C ATOM 580 NE ARG A 40 8.691 2.622 3.471 1.00 0.00 N ATOM 581 CZ ARG A 40 9.799 1.892 3.436 1.00 0.00 C ATOM 582 NH1 ARG A 40 10.886 2.358 2.837 1.00 0.00 N ATOM 583 NH2 ARG A 40 9.823 0.691 4.001 1.00 0.00 N ATOM 0 H ARG A 40 10.851 6.285 -0.734 1.00 0.00 H new ATOM 0 HA ARG A 40 8.573 4.539 -1.327 1.00 0.00 H new ATOM 0 HB2 ARG A 40 10.264 3.890 0.375 1.00 0.00 H new ATOM 0 HB3 ARG A 40 9.924 5.353 1.278 1.00 0.00 H new ATOM 0 HG2 ARG A 40 7.409 4.331 1.116 1.00 0.00 H new ATOM 0 HG3 ARG A 40 8.332 2.843 1.052 1.00 0.00 H new ATOM 0 HD2 ARG A 40 9.484 4.521 3.090 1.00 0.00 H new ATOM 0 HD3 ARG A 40 7.748 4.486 3.334 1.00 0.00 H new ATOM 0 HE ARG A 40 7.872 2.234 3.940 1.00 0.00 H new ATOM 0 HH11 ARG A 40 10.873 3.280 2.401 1.00 0.00 H new ATOM 0 HH12 ARG A 40 11.736 1.794 2.812 1.00 0.00 H new ATOM 0 HH21 ARG A 40 8.989 0.328 4.463 1.00 0.00 H new ATOM 0 HH22 ARG A 40 10.675 0.131 3.973 1.00 0.00 H new ATOM 597 N ARG A 41 7.235 6.788 -1.368 1.00 0.00 N ATOM 598 CA ARG A 41 6.184 7.783 -1.191 1.00 0.00 C ATOM 599 C ARG A 41 5.066 7.242 -0.305 1.00 0.00 C ATOM 600 O ARG A 41 5.103 6.088 0.124 1.00 0.00 O ATOM 601 CB ARG A 41 5.616 8.202 -2.548 1.00 0.00 C ATOM 602 CG ARG A 41 6.623 8.916 -3.436 1.00 0.00 C ATOM 603 CD ARG A 41 6.636 10.413 -3.171 1.00 0.00 C ATOM 604 NE ARG A 41 5.565 11.104 -3.885 1.00 0.00 N ATOM 605 CZ ARG A 41 5.342 12.410 -3.789 1.00 0.00 C ATOM 606 NH1 ARG A 41 6.111 13.163 -3.015 1.00 0.00 N ATOM 607 NH2 ARG A 41 4.347 12.966 -4.470 1.00 0.00 N ATOM 0 H ARG A 41 7.376 6.490 -2.333 1.00 0.00 H new ATOM 0 HA ARG A 41 6.621 8.654 -0.703 1.00 0.00 H new ATOM 0 HB2 ARG A 41 5.249 7.317 -3.068 1.00 0.00 H new ATOM 0 HB3 ARG A 41 4.758 8.855 -2.387 1.00 0.00 H new ATOM 0 HG2 ARG A 41 7.618 8.506 -3.262 1.00 0.00 H new ATOM 0 HG3 ARG A 41 6.381 8.733 -4.483 1.00 0.00 H new ATOM 0 HD2 ARG A 41 6.533 10.593 -2.101 1.00 0.00 H new ATOM 0 HD3 ARG A 41 7.598 10.826 -3.473 1.00 0.00 H new ATOM 0 HE ARG A 41 4.955 10.554 -4.490 1.00 0.00 H new ATOM 0 HH11 ARG A 41 6.877 12.740 -2.491 1.00 0.00 H new ATOM 0 HH12 ARG A 41 5.937 14.165 -2.944 1.00 0.00 H new ATOM 0 HH21 ARG A 41 3.753 12.390 -5.067 1.00 0.00 H new ATOM 0 HH22 ARG A 41 4.176 13.969 -4.396 1.00 0.00 H new ATOM 621 N LYS A 42 4.073 8.082 -0.034 1.00 0.00 N ATOM 622 CA LYS A 42 2.944 7.690 0.800 1.00 0.00 C ATOM 623 C LYS A 42 1.701 7.441 -0.049 1.00 0.00 C ATOM 624 O LYS A 42 1.609 7.910 -1.184 1.00 0.00 O ATOM 625 CB LYS A 42 2.654 8.770 1.844 1.00 0.00 C ATOM 626 CG LYS A 42 3.893 9.257 2.575 1.00 0.00 C ATOM 627 CD LYS A 42 3.532 10.003 3.849 1.00 0.00 C ATOM 628 CE LYS A 42 3.788 11.496 3.712 1.00 0.00 C ATOM 629 NZ LYS A 42 2.903 12.295 4.604 1.00 0.00 N ATOM 0 H LYS A 42 4.028 9.040 -0.381 1.00 0.00 H new ATOM 0 HA LYS A 42 3.206 6.763 1.310 1.00 0.00 H new ATOM 0 HB2 LYS A 42 2.175 9.618 1.354 1.00 0.00 H new ATOM 0 HB3 LYS A 42 1.943 8.379 2.572 1.00 0.00 H new ATOM 0 HG2 LYS A 42 4.531 8.407 2.818 1.00 0.00 H new ATOM 0 HG3 LYS A 42 4.469 9.911 1.920 1.00 0.00 H new ATOM 0 HD2 LYS A 42 2.482 9.833 4.086 1.00 0.00 H new ATOM 0 HD3 LYS A 42 4.115 9.608 4.681 1.00 0.00 H new ATOM 0 HE2 LYS A 42 4.830 11.709 3.949 1.00 0.00 H new ATOM 0 HE3 LYS A 42 3.629 11.798 2.677 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 2.308 12.925 4.029 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 2.297 11.655 5.155 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 3.485 12.864 5.251 1.00 0.00 H new ATOM 643 N HIS A 43 0.746 6.704 0.509 1.00 0.00 N ATOM 644 CA HIS A 43 -0.492 6.395 -0.197 1.00 0.00 C ATOM 645 C HIS A 43 -1.699 6.573 0.720 1.00 0.00 C ATOM 646 O HIS A 43 -1.826 5.887 1.735 1.00 0.00 O ATOM 647 CB HIS A 43 -0.454 4.966 -0.737 1.00 0.00 C ATOM 648 CG HIS A 43 0.177 4.854 -2.091 1.00 0.00 C ATOM 649 ND1 HIS A 43 -0.442 5.278 -3.247 1.00 0.00 N ATOM 650 CD2 HIS A 43 1.381 4.363 -2.468 1.00 0.00 C ATOM 651 CE1 HIS A 43 0.353 5.052 -4.278 1.00 0.00 C ATOM 652 NE2 HIS A 43 1.466 4.498 -3.832 1.00 0.00 N ATOM 0 H HIS A 43 0.806 6.310 1.448 1.00 0.00 H new ATOM 0 HA HIS A 43 -0.587 7.088 -1.033 1.00 0.00 H new ATOM 0 HB2 HIS A 43 0.094 4.336 -0.036 1.00 0.00 H new ATOM 0 HB3 HIS A 43 -1.471 4.578 -0.786 1.00 0.00 H new ATOM 0 HD2 HIS A 43 2.134 3.943 -1.817 1.00 0.00 H new ATOM 0 HE1 HIS A 43 0.131 5.281 -5.310 1.00 0.00 H new ATOM 0 HE2 HIS A 43 2.260 4.216 -4.407 1.00 0.00 H new ATOM 660 N HIS A 44 -2.581 7.498 0.357 1.00 0.00 N ATOM 661 CA HIS A 44 -3.777 7.766 1.148 1.00 0.00 C ATOM 662 C HIS A 44 -4.901 6.802 0.777 1.00 0.00 C ATOM 663 O HIS A 44 -5.517 6.928 -0.281 1.00 0.00 O ATOM 664 CB HIS A 44 -4.239 9.209 0.941 1.00 0.00 C ATOM 665 CG HIS A 44 -4.225 10.028 2.194 1.00 0.00 C ATOM 666 ND1 HIS A 44 -3.949 11.379 2.208 1.00 0.00 N ATOM 667 CD2 HIS A 44 -4.458 9.680 3.482 1.00 0.00 C ATOM 668 CE1 HIS A 44 -4.010 11.826 3.450 1.00 0.00 C ATOM 669 NE2 HIS A 44 -4.318 10.815 4.242 1.00 0.00 N ATOM 0 H HIS A 44 -2.491 8.075 -0.479 1.00 0.00 H new ATOM 0 HA HIS A 44 -3.528 7.619 2.199 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -3.597 9.684 0.199 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -5.249 9.203 0.532 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -4.707 8.693 3.844 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -3.837 12.845 3.764 1.00 0.00 H new ATOM 0 HE2 HIS A 44 -4.433 10.869 5.254 1.00 0.00 H new ATOM 677 N CYS A 45 -5.161 5.839 1.655 1.00 0.00 N ATOM 678 CA CYS A 45 -6.209 4.853 1.420 1.00 0.00 C ATOM 679 C CYS A 45 -7.535 5.534 1.096 1.00 0.00 C ATOM 680 O CYS A 45 -7.738 6.706 1.417 1.00 0.00 O ATOM 681 CB CYS A 45 -6.372 3.951 2.645 1.00 0.00 C ATOM 682 SG CYS A 45 -7.166 2.350 2.289 1.00 0.00 S ATOM 0 H CYS A 45 -4.660 5.721 2.536 1.00 0.00 H new ATOM 0 HA CYS A 45 -5.916 4.244 0.565 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -5.390 3.768 3.082 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -6.962 4.478 3.395 1.00 0.00 H new ATOM 0 HG CYS A 45 -6.634 1.427 3.034 1.00 0.00 H new ATOM 687 N ARG A 46 -8.435 4.793 0.459 1.00 0.00 N ATOM 688 CA ARG A 46 -9.741 5.325 0.090 1.00 0.00 C ATOM 689 C ARG A 46 -10.810 4.880 1.084 1.00 0.00 C ATOM 690 O ARG A 46 -11.826 5.550 1.259 1.00 0.00 O ATOM 691 CB ARG A 46 -10.120 4.872 -1.321 1.00 0.00 C ATOM 692 CG ARG A 46 -9.580 5.776 -2.417 1.00 0.00 C ATOM 693 CD ARG A 46 -8.131 5.451 -2.744 1.00 0.00 C ATOM 694 NE ARG A 46 -7.534 6.444 -3.633 1.00 0.00 N ATOM 695 CZ ARG A 46 -6.252 6.444 -3.979 1.00 0.00 C ATOM 696 NH1 ARG A 46 -5.436 5.508 -3.514 1.00 0.00 N ATOM 697 NH2 ARG A 46 -5.783 7.381 -4.793 1.00 0.00 N ATOM 0 H ARG A 46 -8.284 3.822 0.187 1.00 0.00 H new ATOM 0 HA ARG A 46 -9.681 6.413 0.110 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -9.748 3.860 -1.481 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -11.206 4.829 -1.400 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -10.190 5.666 -3.314 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -9.659 6.817 -2.103 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -7.554 5.398 -1.821 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -8.077 4.467 -3.211 1.00 0.00 H new ATOM 0 HE ARG A 46 -8.135 7.178 -4.009 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -5.793 4.785 -2.889 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -4.452 5.511 -3.782 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -6.407 8.102 -5.154 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -4.798 7.380 -5.058 1.00 0.00 H new ATOM 711 N ASN A 47 -10.572 3.744 1.731 1.00 0.00 N ATOM 712 CA ASN A 47 -11.515 3.208 2.706 1.00 0.00 C ATOM 713 C ASN A 47 -11.253 3.790 4.092 1.00 0.00 C ATOM 714 O ASN A 47 -12.002 4.643 4.571 1.00 0.00 O ATOM 715 CB ASN A 47 -11.418 1.682 2.755 1.00 0.00 C ATOM 716 CG ASN A 47 -12.324 1.078 3.811 1.00 0.00 C ATOM 717 OD1 ASN A 47 -13.183 1.760 4.371 1.00 0.00 O ATOM 718 ND2 ASN A 47 -12.136 -0.207 4.087 1.00 0.00 N ATOM 0 H ASN A 47 -9.735 3.177 1.598 1.00 0.00 H new ATOM 0 HA ASN A 47 -12.521 3.492 2.396 1.00 0.00 H new ATOM 0 HB2 ASN A 47 -11.679 1.273 1.779 1.00 0.00 H new ATOM 0 HB3 ASN A 47 -10.387 1.393 2.957 1.00 0.00 H new ATOM 0 HD21 ASN A 47 -12.716 -0.668 4.788 1.00 0.00 H new ATOM 0 HD22 ASN A 47 -11.412 -0.733 3.598 1.00 0.00 H new ATOM 725 N CYS A 48 -10.186 3.324 4.732 1.00 0.00 N ATOM 726 CA CYS A 48 -9.824 3.797 6.063 1.00 0.00 C ATOM 727 C CYS A 48 -9.318 5.235 6.009 1.00 0.00 C ATOM 728 O CYS A 48 -9.417 5.977 6.986 1.00 0.00 O ATOM 729 CB CYS A 48 -8.756 2.890 6.676 1.00 0.00 C ATOM 730 SG CYS A 48 -7.139 2.977 5.841 1.00 0.00 S ATOM 0 H CYS A 48 -9.556 2.618 4.350 1.00 0.00 H new ATOM 0 HA CYS A 48 -10.717 3.768 6.688 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -8.626 3.157 7.725 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -9.111 1.860 6.651 1.00 0.00 H new ATOM 0 HG CYS A 48 -7.270 2.608 4.601 1.00 0.00 H new ATOM 735 N GLY A 49 -8.773 5.623 4.860 1.00 0.00 N ATOM 736 CA GLY A 49 -8.259 6.971 4.700 1.00 0.00 C ATOM 737 C GLY A 49 -7.139 7.283 5.673 1.00 0.00 C ATOM 738 O GLY A 49 -7.246 8.211 6.476 1.00 0.00 O ATOM 0 H GLY A 49 -8.678 5.028 4.037 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -7.897 7.100 3.680 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -9.070 7.685 4.843 1.00 0.00 H new ATOM 742 N HIS A 50 -6.063 6.507 5.603 1.00 0.00 N ATOM 743 CA HIS A 50 -4.919 6.705 6.486 1.00 0.00 C ATOM 744 C HIS A 50 -3.625 6.810 5.684 1.00 0.00 C ATOM 745 O HIS A 50 -3.627 6.651 4.463 1.00 0.00 O ATOM 746 CB HIS A 50 -4.818 5.557 7.490 1.00 0.00 C ATOM 747 CG HIS A 50 -5.538 5.822 8.777 1.00 0.00 C ATOM 748 ND1 HIS A 50 -4.896 6.228 9.928 1.00 0.00 N ATOM 749 CD2 HIS A 50 -6.852 5.737 9.090 1.00 0.00 C ATOM 750 CE1 HIS A 50 -5.785 6.381 10.894 1.00 0.00 C ATOM 751 NE2 HIS A 50 -6.979 6.090 10.411 1.00 0.00 N ATOM 0 H HIS A 50 -5.959 5.735 4.944 1.00 0.00 H new ATOM 0 HA HIS A 50 -5.067 7.639 7.027 1.00 0.00 H new ATOM 0 HB2 HIS A 50 -5.222 4.652 7.037 1.00 0.00 H new ATOM 0 HB3 HIS A 50 -3.767 5.364 7.704 1.00 0.00 H new ATOM 0 HD2 HIS A 50 -7.652 5.446 8.425 1.00 0.00 H new ATOM 0 HE1 HIS A 50 -5.571 6.691 11.906 1.00 0.00 H new ATOM 0 HE2 HIS A 50 -7.854 6.122 10.934 1.00 0.00 H new ATOM 759 N ILE A 51 -2.525 7.079 6.378 1.00 0.00 N ATOM 760 CA ILE A 51 -1.225 7.204 5.729 1.00 0.00 C ATOM 761 C ILE A 51 -0.465 5.883 5.762 1.00 0.00 C ATOM 762 O ILE A 51 -0.341 5.251 6.811 1.00 0.00 O ATOM 763 CB ILE A 51 -0.366 8.295 6.397 1.00 0.00 C ATOM 764 CG1 ILE A 51 -1.096 9.639 6.368 1.00 0.00 C ATOM 765 CG2 ILE A 51 0.984 8.404 5.703 1.00 0.00 C ATOM 766 CD1 ILE A 51 -1.332 10.169 4.971 1.00 0.00 C ATOM 0 H ILE A 51 -2.507 7.215 7.389 1.00 0.00 H new ATOM 0 HA ILE A 51 -1.414 7.485 4.693 1.00 0.00 H new ATOM 0 HB ILE A 51 -0.197 8.018 7.437 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -2.055 9.533 6.874 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -0.517 10.370 6.932 1.00 0.00 H new ATOM 0 HG21 ILE A 51 1.580 9.179 6.186 1.00 0.00 H new ATOM 0 HG22 ILE A 51 1.506 7.450 5.771 1.00 0.00 H new ATOM 0 HG23 ILE A 51 0.834 8.662 4.655 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -1.854 11.124 5.028 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -0.375 10.307 4.468 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -1.938 9.458 4.409 1.00 0.00 H new ATOM 778 N PHE A 52 0.045 5.471 4.605 1.00 0.00 N ATOM 779 CA PHE A 52 0.794 4.225 4.500 1.00 0.00 C ATOM 780 C PHE A 52 1.883 4.333 3.436 1.00 0.00 C ATOM 781 O PHE A 52 1.916 5.289 2.660 1.00 0.00 O ATOM 782 CB PHE A 52 -0.147 3.065 4.168 1.00 0.00 C ATOM 783 CG PHE A 52 -1.088 2.719 5.286 1.00 0.00 C ATOM 784 CD1 PHE A 52 -0.635 2.042 6.407 1.00 0.00 C ATOM 785 CD2 PHE A 52 -2.427 3.069 5.215 1.00 0.00 C ATOM 786 CE1 PHE A 52 -1.499 1.721 7.436 1.00 0.00 C ATOM 787 CE2 PHE A 52 -3.296 2.751 6.242 1.00 0.00 C ATOM 788 CZ PHE A 52 -2.831 2.077 7.354 1.00 0.00 C ATOM 0 H PHE A 52 -0.047 5.983 3.727 1.00 0.00 H new ATOM 0 HA PHE A 52 1.269 4.034 5.462 1.00 0.00 H new ATOM 0 HB2 PHE A 52 -0.727 3.320 3.281 1.00 0.00 H new ATOM 0 HB3 PHE A 52 0.447 2.186 3.918 1.00 0.00 H new ATOM 0 HD1 PHE A 52 0.406 1.762 6.477 1.00 0.00 H new ATOM 0 HD2 PHE A 52 -2.796 3.596 4.348 1.00 0.00 H new ATOM 0 HE1 PHE A 52 -1.133 1.192 8.304 1.00 0.00 H new ATOM 0 HE2 PHE A 52 -4.337 3.029 6.175 1.00 0.00 H new ATOM 0 HZ PHE A 52 -3.508 1.829 8.158 1.00 0.00 H new ATOM 798 N CYS A 53 2.772 3.346 3.406 1.00 0.00 N ATOM 799 CA CYS A 53 3.863 3.328 2.439 1.00 0.00 C ATOM 800 C CYS A 53 3.554 2.374 1.289 1.00 0.00 C ATOM 801 O CYS A 53 2.568 1.640 1.325 1.00 0.00 O ATOM 802 CB CYS A 53 5.170 2.917 3.120 1.00 0.00 C ATOM 803 SG CYS A 53 5.227 1.168 3.626 1.00 0.00 S ATOM 0 H CYS A 53 2.758 2.548 4.041 1.00 0.00 H new ATOM 0 HA CYS A 53 3.973 4.334 2.034 1.00 0.00 H new ATOM 0 HB2 CYS A 53 5.999 3.115 2.440 1.00 0.00 H new ATOM 0 HB3 CYS A 53 5.322 3.544 3.999 1.00 0.00 H new ATOM 0 HG CYS A 53 5.601 1.088 4.869 1.00 0.00 H new ATOM 808 N ASN A 54 4.406 2.392 0.268 1.00 0.00 N ATOM 809 CA ASN A 54 4.225 1.529 -0.894 1.00 0.00 C ATOM 810 C ASN A 54 4.086 0.070 -0.471 1.00 0.00 C ATOM 811 O ASN A 54 3.286 -0.678 -1.033 1.00 0.00 O ATOM 812 CB ASN A 54 5.402 1.683 -1.858 1.00 0.00 C ATOM 813 CG ASN A 54 5.105 1.111 -3.230 1.00 0.00 C ATOM 814 OD1 ASN A 54 4.121 0.394 -3.416 1.00 0.00 O ATOM 815 ND2 ASN A 54 5.956 1.425 -4.200 1.00 0.00 N ATOM 0 H ASN A 54 5.228 2.994 0.222 1.00 0.00 H new ATOM 0 HA ASN A 54 3.308 1.831 -1.401 1.00 0.00 H new ATOM 0 HB2 ASN A 54 5.653 2.739 -1.954 1.00 0.00 H new ATOM 0 HB3 ASN A 54 6.277 1.184 -1.441 1.00 0.00 H new ATOM 0 HD21 ASN A 54 5.807 1.069 -5.144 1.00 0.00 H new ATOM 0 HD22 ASN A 54 6.758 2.023 -4.001 1.00 0.00 H new ATOM 822 N THR A 55 4.872 -0.330 0.524 1.00 0.00 N ATOM 823 CA THR A 55 4.839 -1.699 1.023 1.00 0.00 C ATOM 824 C THR A 55 3.500 -2.012 1.680 1.00 0.00 C ATOM 825 O THR A 55 3.062 -3.163 1.703 1.00 0.00 O ATOM 826 CB THR A 55 5.968 -1.955 2.038 1.00 0.00 C ATOM 827 OG1 THR A 55 7.118 -1.170 1.700 1.00 0.00 O ATOM 828 CG2 THR A 55 6.345 -3.429 2.068 1.00 0.00 C ATOM 0 H THR A 55 5.540 0.276 1.001 1.00 0.00 H new ATOM 0 HA THR A 55 4.980 -2.352 0.162 1.00 0.00 H new ATOM 0 HB THR A 55 5.610 -1.668 3.027 1.00 0.00 H new ATOM 0 HG1 THR A 55 7.831 -1.337 2.351 1.00 0.00 H new ATOM 0 HG21 THR A 55 7.144 -3.585 2.792 1.00 0.00 H new ATOM 0 HG22 THR A 55 5.476 -4.021 2.354 1.00 0.00 H new ATOM 0 HG23 THR A 55 6.685 -3.738 1.080 1.00 0.00 H new ATOM 836 N CYS A 56 2.852 -0.981 2.213 1.00 0.00 N ATOM 837 CA CYS A 56 1.561 -1.146 2.871 1.00 0.00 C ATOM 838 C CYS A 56 0.437 -0.570 2.015 1.00 0.00 C ATOM 839 O CYS A 56 -0.551 -0.052 2.535 1.00 0.00 O ATOM 840 CB CYS A 56 1.574 -0.465 4.241 1.00 0.00 C ATOM 841 SG CYS A 56 2.892 -1.053 5.352 1.00 0.00 S ATOM 0 H CYS A 56 3.200 -0.022 2.202 1.00 0.00 H new ATOM 0 HA CYS A 56 1.382 -2.213 3.004 1.00 0.00 H new ATOM 0 HB2 CYS A 56 1.686 0.610 4.099 1.00 0.00 H new ATOM 0 HB3 CYS A 56 0.609 -0.624 4.723 1.00 0.00 H new ATOM 0 HG CYS A 56 4.009 -0.459 5.053 1.00 0.00 H new ATOM 846 N SER A 57 0.595 -0.665 0.698 1.00 0.00 N ATOM 847 CA SER A 57 -0.405 -0.151 -0.231 1.00 0.00 C ATOM 848 C SER A 57 -0.264 -0.811 -1.599 1.00 0.00 C ATOM 849 O SER A 57 -0.581 -0.210 -2.626 1.00 0.00 O ATOM 850 CB SER A 57 -0.271 1.366 -0.368 1.00 0.00 C ATOM 851 OG SER A 57 1.009 1.724 -0.858 1.00 0.00 O ATOM 0 H SER A 57 1.406 -1.093 0.251 1.00 0.00 H new ATOM 0 HA SER A 57 -1.392 -0.387 0.167 1.00 0.00 H new ATOM 0 HB2 SER A 57 -1.040 1.742 -1.043 1.00 0.00 H new ATOM 0 HB3 SER A 57 -0.438 1.838 0.600 1.00 0.00 H new ATOM 0 HG SER A 57 1.679 1.583 -0.157 1.00 0.00 H new ATOM 857 N SER A 58 0.213 -2.052 -1.605 1.00 0.00 N ATOM 858 CA SER A 58 0.399 -2.793 -2.847 1.00 0.00 C ATOM 859 C SER A 58 -0.745 -3.777 -3.069 1.00 0.00 C ATOM 860 O SER A 58 -0.526 -4.920 -3.468 1.00 0.00 O ATOM 861 CB SER A 58 1.733 -3.542 -2.823 1.00 0.00 C ATOM 862 OG SER A 58 2.818 -2.657 -3.045 1.00 0.00 O ATOM 0 H SER A 58 0.477 -2.565 -0.764 1.00 0.00 H new ATOM 0 HA SER A 58 0.406 -2.079 -3.670 1.00 0.00 H new ATOM 0 HB2 SER A 58 1.857 -4.040 -1.862 1.00 0.00 H new ATOM 0 HB3 SER A 58 1.731 -4.319 -3.587 1.00 0.00 H new ATOM 0 HG SER A 58 2.883 -2.025 -2.298 1.00 0.00 H new ATOM 868 N ASN A 59 -1.967 -3.324 -2.807 1.00 0.00 N ATOM 869 CA ASN A 59 -3.147 -4.163 -2.978 1.00 0.00 C ATOM 870 C ASN A 59 -4.346 -3.332 -3.422 1.00 0.00 C ATOM 871 O ASN A 59 -4.508 -2.186 -3.004 1.00 0.00 O ATOM 872 CB ASN A 59 -3.472 -4.892 -1.672 1.00 0.00 C ATOM 873 CG ASN A 59 -2.310 -5.728 -1.171 1.00 0.00 C ATOM 874 OD1 ASN A 59 -1.375 -5.087 -0.480 1.00 0.00 O flip ATOM 875 ND2 ASN A 59 -2.254 -6.936 -1.403 1.00 0.00 N flip ATOM 0 H ASN A 59 -2.166 -2.380 -2.475 1.00 0.00 H new ATOM 0 HA ASN A 59 -2.931 -4.898 -3.753 1.00 0.00 H new ATOM 0 HB2 ASN A 59 -3.746 -4.162 -0.910 1.00 0.00 H new ATOM 0 HB3 ASN A 59 -4.339 -5.535 -1.824 1.00 0.00 H new ATOM 0 HD21 ASN A 59 -2.996 -7.387 -1.939 1.00 0.00 H new ATOM 0 HD22 ASN A 59 -1.466 -7.485 -1.060 1.00 0.00 H new ATOM 882 N GLU A 60 -5.184 -3.919 -4.271 1.00 0.00 N ATOM 883 CA GLU A 60 -6.369 -3.232 -4.772 1.00 0.00 C ATOM 884 C GLU A 60 -7.621 -4.075 -4.551 1.00 0.00 C ATOM 885 O GLU A 60 -7.564 -5.306 -4.561 1.00 0.00 O ATOM 886 CB GLU A 60 -6.210 -2.914 -6.260 1.00 0.00 C ATOM 887 CG GLU A 60 -4.902 -2.220 -6.599 1.00 0.00 C ATOM 888 CD GLU A 60 -4.712 -2.028 -8.091 1.00 0.00 C ATOM 889 OE1 GLU A 60 -5.437 -2.681 -8.870 1.00 0.00 O ATOM 890 OE2 GLU A 60 -3.837 -1.225 -8.478 1.00 0.00 O ATOM 0 H GLU A 60 -5.064 -4.868 -4.626 1.00 0.00 H new ATOM 0 HA GLU A 60 -6.478 -2.299 -4.218 1.00 0.00 H new ATOM 0 HB2 GLU A 60 -6.278 -3.841 -6.830 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -7.039 -2.283 -6.578 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -4.872 -1.249 -6.105 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -4.072 -2.805 -6.203 1.00 0.00 H new ATOM 897 N LEU A 61 -8.751 -3.405 -4.352 1.00 0.00 N ATOM 898 CA LEU A 61 -10.018 -4.092 -4.128 1.00 0.00 C ATOM 899 C LEU A 61 -11.190 -3.247 -4.619 1.00 0.00 C ATOM 900 O LEU A 61 -11.182 -2.024 -4.489 1.00 0.00 O ATOM 901 CB LEU A 61 -10.192 -4.412 -2.642 1.00 0.00 C ATOM 902 CG LEU A 61 -11.085 -5.609 -2.313 1.00 0.00 C ATOM 903 CD1 LEU A 61 -10.389 -6.910 -2.681 1.00 0.00 C ATOM 904 CD2 LEU A 61 -11.463 -5.603 -0.839 1.00 0.00 C ATOM 0 H LEU A 61 -8.816 -2.387 -4.341 1.00 0.00 H new ATOM 0 HA LEU A 61 -10.003 -5.023 -4.694 1.00 0.00 H new ATOM 0 HB2 LEU A 61 -9.207 -4.590 -2.211 1.00 0.00 H new ATOM 0 HB3 LEU A 61 -10.602 -3.532 -2.147 1.00 0.00 H new ATOM 0 HG LEU A 61 -11.999 -5.530 -2.902 1.00 0.00 H new ATOM 0 HD11 LEU A 61 -11.039 -7.751 -2.440 1.00 0.00 H new ATOM 0 HD12 LEU A 61 -10.169 -6.916 -3.749 1.00 0.00 H new ATOM 0 HD13 LEU A 61 -9.459 -6.997 -2.119 1.00 0.00 H new ATOM 0 HD21 LEU A 61 -12.099 -6.462 -0.623 1.00 0.00 H new ATOM 0 HD22 LEU A 61 -10.560 -5.658 -0.232 1.00 0.00 H new ATOM 0 HD23 LEU A 61 -12.002 -4.685 -0.605 1.00 0.00 H new ATOM 916 N ALA A 62 -12.195 -3.909 -5.181 1.00 0.00 N ATOM 917 CA ALA A 62 -13.376 -3.220 -5.687 1.00 0.00 C ATOM 918 C ALA A 62 -14.365 -2.928 -4.564 1.00 0.00 C ATOM 919 O ALA A 62 -15.079 -3.820 -4.104 1.00 0.00 O ATOM 920 CB ALA A 62 -14.042 -4.045 -6.778 1.00 0.00 C ATOM 0 H ALA A 62 -12.215 -4.922 -5.298 1.00 0.00 H new ATOM 0 HA ALA A 62 -13.056 -2.268 -6.111 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -14.922 -3.518 -7.146 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -13.341 -4.197 -7.598 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -14.341 -5.011 -6.372 1.00 0.00 H new ATOM 926 N LEU A 63 -14.402 -1.675 -4.124 1.00 0.00 N ATOM 927 CA LEU A 63 -15.303 -1.266 -3.053 1.00 0.00 C ATOM 928 C LEU A 63 -16.641 -0.798 -3.617 1.00 0.00 C ATOM 929 O LEU A 63 -16.755 -0.428 -4.786 1.00 0.00 O ATOM 930 CB LEU A 63 -14.668 -0.149 -2.224 1.00 0.00 C ATOM 931 CG LEU A 63 -13.695 -0.594 -1.131 1.00 0.00 C ATOM 932 CD1 LEU A 63 -13.013 0.610 -0.500 1.00 0.00 C ATOM 933 CD2 LEU A 63 -14.420 -1.414 -0.074 1.00 0.00 C ATOM 0 H LEU A 63 -13.818 -0.925 -4.493 1.00 0.00 H new ATOM 0 HA LEU A 63 -15.481 -2.129 -2.412 1.00 0.00 H new ATOM 0 HB2 LEU A 63 -14.140 0.523 -2.901 1.00 0.00 H new ATOM 0 HB3 LEU A 63 -15.466 0.429 -1.759 1.00 0.00 H new ATOM 0 HG LEU A 63 -12.929 -1.221 -1.587 1.00 0.00 H new ATOM 0 HD11 LEU A 63 -12.325 0.273 0.275 1.00 0.00 H new ATOM 0 HD12 LEU A 63 -12.460 1.157 -1.264 1.00 0.00 H new ATOM 0 HD13 LEU A 63 -13.765 1.264 -0.058 1.00 0.00 H new ATOM 0 HD21 LEU A 63 -13.713 -1.722 0.696 1.00 0.00 H new ATOM 0 HD22 LEU A 63 -15.208 -0.811 0.378 1.00 0.00 H new ATOM 0 HD23 LEU A 63 -14.860 -2.297 -0.537 1.00 0.00 H new ATOM 945 N PRO A 64 -17.679 -0.812 -2.767 1.00 0.00 N ATOM 946 CA PRO A 64 -19.027 -0.389 -3.157 1.00 0.00 C ATOM 947 C PRO A 64 -19.117 1.114 -3.397 1.00 0.00 C ATOM 948 O PRO A 64 -20.069 1.599 -4.008 1.00 0.00 O ATOM 949 CB PRO A 64 -19.887 -0.792 -1.956 1.00 0.00 C ATOM 950 CG PRO A 64 -18.944 -0.806 -0.803 1.00 0.00 C ATOM 951 CD PRO A 64 -17.616 -1.240 -1.360 1.00 0.00 C ATOM 0 HA PRO A 64 -19.341 -0.845 -4.096 1.00 0.00 H new ATOM 0 HB2 PRO A 64 -20.699 -0.083 -1.795 1.00 0.00 H new ATOM 0 HB3 PRO A 64 -20.343 -1.770 -2.106 1.00 0.00 H new ATOM 0 HG2 PRO A 64 -18.872 0.181 -0.346 1.00 0.00 H new ATOM 0 HG3 PRO A 64 -19.285 -1.492 -0.028 1.00 0.00 H new ATOM 0 HD2 PRO A 64 -16.786 -0.769 -0.834 1.00 0.00 H new ATOM 0 HD3 PRO A 64 -17.477 -2.318 -1.274 1.00 0.00 H new ATOM 959 N SER A 65 -18.120 1.847 -2.911 1.00 0.00 N ATOM 960 CA SER A 65 -18.089 3.296 -3.070 1.00 0.00 C ATOM 961 C SER A 65 -17.667 3.679 -4.485 1.00 0.00 C ATOM 962 O SER A 65 -18.329 4.479 -5.147 1.00 0.00 O ATOM 963 CB SER A 65 -17.131 3.921 -2.054 1.00 0.00 C ATOM 964 OG SER A 65 -16.936 5.299 -2.317 1.00 0.00 O ATOM 0 H SER A 65 -17.323 1.461 -2.404 1.00 0.00 H new ATOM 0 HA SER A 65 -19.095 3.677 -2.894 1.00 0.00 H new ATOM 0 HB2 SER A 65 -17.529 3.793 -1.047 1.00 0.00 H new ATOM 0 HB3 SER A 65 -16.173 3.402 -2.086 1.00 0.00 H new ATOM 0 HG SER A 65 -16.321 5.675 -1.653 1.00 0.00 H new ATOM 970 N TYR A 66 -16.562 3.101 -4.943 1.00 0.00 N ATOM 971 CA TYR A 66 -16.050 3.382 -6.279 1.00 0.00 C ATOM 972 C TYR A 66 -16.440 2.278 -7.256 1.00 0.00 C ATOM 973 O TYR A 66 -16.667 1.129 -6.876 1.00 0.00 O ATOM 974 CB TYR A 66 -14.528 3.532 -6.243 1.00 0.00 C ATOM 975 CG TYR A 66 -14.051 4.653 -5.346 1.00 0.00 C ATOM 976 CD1 TYR A 66 -13.944 5.953 -5.823 1.00 0.00 C ATOM 977 CD2 TYR A 66 -13.708 4.410 -4.022 1.00 0.00 C ATOM 978 CE1 TYR A 66 -13.508 6.979 -5.008 1.00 0.00 C ATOM 979 CE2 TYR A 66 -13.272 5.431 -3.198 1.00 0.00 C ATOM 980 CZ TYR A 66 -13.173 6.713 -3.696 1.00 0.00 C ATOM 981 OH TYR A 66 -12.740 7.733 -2.880 1.00 0.00 O ATOM 0 H TYR A 66 -16.004 2.435 -4.409 1.00 0.00 H new ATOM 0 HA TYR A 66 -16.493 4.317 -6.621 1.00 0.00 H new ATOM 0 HB2 TYR A 66 -14.087 2.594 -5.905 1.00 0.00 H new ATOM 0 HB3 TYR A 66 -14.165 3.708 -7.255 1.00 0.00 H new ATOM 0 HD1 TYR A 66 -14.206 6.165 -6.849 1.00 0.00 H new ATOM 0 HD2 TYR A 66 -13.783 3.407 -3.630 1.00 0.00 H new ATOM 0 HE1 TYR A 66 -13.430 7.984 -5.395 1.00 0.00 H new ATOM 0 HE2 TYR A 66 -13.011 5.226 -2.170 1.00 0.00 H new ATOM 0 HH TYR A 66 -12.546 7.378 -1.987 1.00 0.00 H new ATOM 991 N PRO A 67 -16.521 2.633 -8.547 1.00 0.00 N ATOM 992 CA PRO A 67 -16.882 1.687 -9.607 1.00 0.00 C ATOM 993 C PRO A 67 -15.791 0.653 -9.858 1.00 0.00 C ATOM 994 O PRO A 67 -16.074 -0.529 -10.056 1.00 0.00 O ATOM 995 CB PRO A 67 -17.063 2.583 -10.835 1.00 0.00 C ATOM 996 CG PRO A 67 -16.217 3.778 -10.560 1.00 0.00 C ATOM 997 CD PRO A 67 -16.264 3.985 -9.071 1.00 0.00 C ATOM 0 HA PRO A 67 -17.769 1.107 -9.351 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -16.746 2.075 -11.746 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -18.108 2.861 -10.972 1.00 0.00 H new ATOM 0 HG2 PRO A 67 -15.194 3.618 -10.900 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -16.595 4.654 -11.088 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -15.326 4.391 -8.692 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -17.052 4.683 -8.787 1.00 0.00 H new ATOM 1005 N LYS A 68 -14.541 1.104 -9.848 1.00 0.00 N ATOM 1006 CA LYS A 68 -13.405 0.217 -10.073 1.00 0.00 C ATOM 1007 C LYS A 68 -12.554 0.094 -8.814 1.00 0.00 C ATOM 1008 O LYS A 68 -12.577 0.954 -7.933 1.00 0.00 O ATOM 1009 CB LYS A 68 -12.549 0.735 -11.231 1.00 0.00 C ATOM 1010 CG LYS A 68 -12.353 2.241 -11.217 1.00 0.00 C ATOM 1011 CD LYS A 68 -11.437 2.695 -12.341 1.00 0.00 C ATOM 1012 CE LYS A 68 -10.428 3.725 -11.857 1.00 0.00 C ATOM 1013 NZ LYS A 68 -10.260 4.838 -12.833 1.00 0.00 N ATOM 0 H LYS A 68 -14.289 2.079 -9.686 1.00 0.00 H new ATOM 0 HA LYS A 68 -13.791 -0.770 -10.328 1.00 0.00 H new ATOM 0 HB2 LYS A 68 -11.574 0.250 -11.196 1.00 0.00 H new ATOM 0 HB3 LYS A 68 -13.015 0.447 -12.173 1.00 0.00 H new ATOM 0 HG2 LYS A 68 -13.320 2.735 -11.312 1.00 0.00 H new ATOM 0 HG3 LYS A 68 -11.932 2.545 -10.258 1.00 0.00 H new ATOM 0 HD2 LYS A 68 -10.910 1.834 -12.753 1.00 0.00 H new ATOM 0 HD3 LYS A 68 -12.033 3.120 -13.148 1.00 0.00 H new ATOM 0 HE2 LYS A 68 -10.753 4.129 -10.898 1.00 0.00 H new ATOM 0 HE3 LYS A 68 -9.466 3.240 -11.690 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 -9.564 5.519 -12.467 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 -9.926 4.456 -13.741 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 -11.172 5.317 -12.974 1.00 0.00 H new ATOM 1027 N PRO A 69 -11.782 -1.000 -8.724 1.00 0.00 N ATOM 1028 CA PRO A 69 -10.907 -1.260 -7.577 1.00 0.00 C ATOM 1029 C PRO A 69 -9.723 -0.301 -7.522 1.00 0.00 C ATOM 1030 O PRO A 69 -8.941 -0.208 -8.469 1.00 0.00 O ATOM 1031 CB PRO A 69 -10.424 -2.692 -7.817 1.00 0.00 C ATOM 1032 CG PRO A 69 -10.523 -2.883 -9.292 1.00 0.00 C ATOM 1033 CD PRO A 69 -11.705 -2.066 -9.737 1.00 0.00 C ATOM 0 HA PRO A 69 -11.427 -1.124 -6.629 1.00 0.00 H new ATOM 0 HB2 PRO A 69 -9.400 -2.828 -7.468 1.00 0.00 H new ATOM 0 HB3 PRO A 69 -11.042 -3.413 -7.282 1.00 0.00 H new ATOM 0 HG2 PRO A 69 -9.611 -2.554 -9.790 1.00 0.00 H new ATOM 0 HG3 PRO A 69 -10.660 -3.935 -9.541 1.00 0.00 H new ATOM 0 HD2 PRO A 69 -11.559 -1.660 -10.738 1.00 0.00 H new ATOM 0 HD3 PRO A 69 -12.618 -2.661 -9.765 1.00 0.00 H new ATOM 1041 N VAL A 70 -9.596 0.412 -6.407 1.00 0.00 N ATOM 1042 CA VAL A 70 -8.506 1.364 -6.228 1.00 0.00 C ATOM 1043 C VAL A 70 -7.410 0.783 -5.341 1.00 0.00 C ATOM 1044 O VAL A 70 -7.501 -0.360 -4.893 1.00 0.00 O ATOM 1045 CB VAL A 70 -9.008 2.682 -5.610 1.00 0.00 C ATOM 1046 CG1 VAL A 70 -9.851 3.455 -6.612 1.00 0.00 C ATOM 1047 CG2 VAL A 70 -9.795 2.408 -4.338 1.00 0.00 C ATOM 0 H VAL A 70 -10.235 0.348 -5.614 1.00 0.00 H new ATOM 0 HA VAL A 70 -8.098 1.569 -7.218 1.00 0.00 H new ATOM 0 HB VAL A 70 -8.144 3.293 -5.351 1.00 0.00 H new ATOM 0 HG11 VAL A 70 -10.197 4.383 -6.157 1.00 0.00 H new ATOM 0 HG12 VAL A 70 -9.251 3.684 -7.493 1.00 0.00 H new ATOM 0 HG13 VAL A 70 -10.711 2.853 -6.906 1.00 0.00 H new ATOM 0 HG21 VAL A 70 -10.142 3.351 -3.915 1.00 0.00 H new ATOM 0 HG22 VAL A 70 -10.653 1.777 -4.570 1.00 0.00 H new ATOM 0 HG23 VAL A 70 -9.155 1.900 -3.616 1.00 0.00 H new ATOM 1057 N ARG A 71 -6.376 1.579 -5.090 1.00 0.00 N ATOM 1058 CA ARG A 71 -5.262 1.145 -4.257 1.00 0.00 C ATOM 1059 C ARG A 71 -5.600 1.293 -2.776 1.00 0.00 C ATOM 1060 O ARG A 71 -5.807 2.402 -2.284 1.00 0.00 O ATOM 1061 CB ARG A 71 -4.005 1.952 -4.587 1.00 0.00 C ATOM 1062 CG ARG A 71 -2.726 1.336 -4.044 1.00 0.00 C ATOM 1063 CD ARG A 71 -1.502 1.851 -4.784 1.00 0.00 C ATOM 1064 NE ARG A 71 -1.437 1.346 -6.153 1.00 0.00 N ATOM 1065 CZ ARG A 71 -1.066 0.109 -6.463 1.00 0.00 C ATOM 1066 NH1 ARG A 71 -0.728 -0.745 -5.507 1.00 0.00 N ATOM 1067 NH2 ARG A 71 -1.033 -0.277 -7.732 1.00 0.00 N ATOM 0 H ARG A 71 -6.287 2.528 -5.452 1.00 0.00 H new ATOM 0 HA ARG A 71 -5.074 0.092 -4.466 1.00 0.00 H new ATOM 0 HB2 ARG A 71 -3.920 2.050 -5.669 1.00 0.00 H new ATOM 0 HB3 ARG A 71 -4.113 2.959 -4.183 1.00 0.00 H new ATOM 0 HG2 ARG A 71 -2.633 1.564 -2.982 1.00 0.00 H new ATOM 0 HG3 ARG A 71 -2.777 0.251 -4.134 1.00 0.00 H new ATOM 0 HD2 ARG A 71 -1.520 2.941 -4.800 1.00 0.00 H new ATOM 0 HD3 ARG A 71 -0.602 1.555 -4.245 1.00 0.00 H new ATOM 0 HE ARG A 71 -1.690 1.978 -6.912 1.00 0.00 H new ATOM 0 HH11 ARG A 71 -0.752 -0.453 -4.530 1.00 0.00 H new ATOM 0 HH12 ARG A 71 -0.444 -1.694 -5.748 1.00 0.00 H new ATOM 0 HH21 ARG A 71 -1.293 0.377 -8.471 1.00 0.00 H new ATOM 0 HH22 ARG A 71 -0.748 -1.227 -7.969 1.00 0.00 H new ATOM 1081 N VAL A 72 -5.657 0.167 -2.072 1.00 0.00 N ATOM 1082 CA VAL A 72 -5.970 0.171 -0.648 1.00 0.00 C ATOM 1083 C VAL A 72 -4.785 -0.319 0.177 1.00 0.00 C ATOM 1084 O VAL A 72 -3.734 -0.660 -0.367 1.00 0.00 O ATOM 1085 CB VAL A 72 -7.195 -0.709 -0.340 1.00 0.00 C ATOM 1086 CG1 VAL A 72 -8.463 -0.068 -0.882 1.00 0.00 C ATOM 1087 CG2 VAL A 72 -7.005 -2.105 -0.914 1.00 0.00 C ATOM 0 H VAL A 72 -5.491 -0.760 -2.465 1.00 0.00 H new ATOM 0 HA VAL A 72 -6.196 1.202 -0.377 1.00 0.00 H new ATOM 0 HB VAL A 72 -7.296 -0.797 0.742 1.00 0.00 H new ATOM 0 HG11 VAL A 72 -9.318 -0.704 -0.655 1.00 0.00 H new ATOM 0 HG12 VAL A 72 -8.604 0.908 -0.418 1.00 0.00 H new ATOM 0 HG13 VAL A 72 -8.377 0.052 -1.962 1.00 0.00 H new ATOM 0 HG21 VAL A 72 -7.880 -2.714 -0.687 1.00 0.00 H new ATOM 0 HG22 VAL A 72 -6.878 -2.040 -1.995 1.00 0.00 H new ATOM 0 HG23 VAL A 72 -6.120 -2.563 -0.472 1.00 0.00 H new ATOM 1097 N CYS A 73 -4.961 -0.354 1.494 1.00 0.00 N ATOM 1098 CA CYS A 73 -3.907 -0.803 2.395 1.00 0.00 C ATOM 1099 C CYS A 73 -4.152 -2.241 2.845 1.00 0.00 C ATOM 1100 O CYS A 73 -5.282 -2.728 2.813 1.00 0.00 O ATOM 1101 CB CYS A 73 -3.823 0.117 3.614 1.00 0.00 C ATOM 1102 SG CYS A 73 -5.230 -0.038 4.761 1.00 0.00 S ATOM 0 H CYS A 73 -5.824 -0.076 1.961 1.00 0.00 H new ATOM 0 HA CYS A 73 -2.961 -0.766 1.854 1.00 0.00 H new ATOM 0 HB2 CYS A 73 -2.902 -0.098 4.155 1.00 0.00 H new ATOM 0 HB3 CYS A 73 -3.759 1.150 3.272 1.00 0.00 H new ATOM 0 HG CYS A 73 -5.734 1.138 4.991 1.00 0.00 H new ATOM 1107 N ASP A 74 -3.086 -2.913 3.265 1.00 0.00 N ATOM 1108 CA ASP A 74 -3.185 -4.294 3.723 1.00 0.00 C ATOM 1109 C ASP A 74 -4.183 -4.416 4.870 1.00 0.00 C ATOM 1110 O ASP A 74 -4.772 -5.476 5.083 1.00 0.00 O ATOM 1111 CB ASP A 74 -1.814 -4.806 4.167 1.00 0.00 C ATOM 1112 CG ASP A 74 -1.759 -6.318 4.250 1.00 0.00 C ATOM 1113 OD1 ASP A 74 -2.616 -6.979 3.626 1.00 0.00 O ATOM 1114 OD2 ASP A 74 -0.859 -6.842 4.940 1.00 0.00 O ATOM 0 H ASP A 74 -2.144 -2.524 3.298 1.00 0.00 H new ATOM 0 HA ASP A 74 -3.539 -4.902 2.891 1.00 0.00 H new ATOM 0 HB2 ASP A 74 -1.055 -4.456 3.468 1.00 0.00 H new ATOM 0 HB3 ASP A 74 -1.570 -4.383 5.141 1.00 0.00 H new ATOM 1119 N SER A 75 -4.367 -3.325 5.606 1.00 0.00 N ATOM 1120 CA SER A 75 -5.291 -3.311 6.735 1.00 0.00 C ATOM 1121 C SER A 75 -6.735 -3.416 6.256 1.00 0.00 C ATOM 1122 O SER A 75 -7.608 -3.898 6.979 1.00 0.00 O ATOM 1123 CB SER A 75 -5.105 -2.034 7.557 1.00 0.00 C ATOM 1124 OG SER A 75 -5.191 -2.304 8.945 1.00 0.00 O ATOM 0 H SER A 75 -3.889 -2.439 5.441 1.00 0.00 H new ATOM 0 HA SER A 75 -5.072 -4.174 7.364 1.00 0.00 H new ATOM 0 HB2 SER A 75 -4.136 -1.589 7.329 1.00 0.00 H new ATOM 0 HB3 SER A 75 -5.865 -1.304 7.278 1.00 0.00 H new ATOM 0 HG SER A 75 -5.067 -1.472 9.448 1.00 0.00 H new ATOM 1130 N CYS A 76 -6.981 -2.960 5.032 1.00 0.00 N ATOM 1131 CA CYS A 76 -8.319 -3.001 4.454 1.00 0.00 C ATOM 1132 C CYS A 76 -8.478 -4.210 3.536 1.00 0.00 C ATOM 1133 O CYS A 76 -9.514 -4.876 3.543 1.00 0.00 O ATOM 1134 CB CYS A 76 -8.601 -1.715 3.676 1.00 0.00 C ATOM 1135 SG CYS A 76 -8.860 -0.250 4.728 1.00 0.00 S ATOM 0 H CYS A 76 -6.270 -2.557 4.421 1.00 0.00 H new ATOM 0 HA CYS A 76 -9.037 -3.089 5.269 1.00 0.00 H new ATOM 0 HB2 CYS A 76 -7.767 -1.521 3.001 1.00 0.00 H new ATOM 0 HB3 CYS A 76 -9.485 -1.865 3.056 1.00 0.00 H new ATOM 0 HG CYS A 76 -7.709 0.258 5.055 1.00 0.00 H new ATOM 1140 N HIS A 77 -7.445 -4.486 2.747 1.00 0.00 N ATOM 1141 CA HIS A 77 -7.470 -5.615 1.823 1.00 0.00 C ATOM 1142 C HIS A 77 -7.770 -6.915 2.562 1.00 0.00 C ATOM 1143 O HIS A 77 -8.805 -7.544 2.339 1.00 0.00 O ATOM 1144 CB HIS A 77 -6.134 -5.729 1.088 1.00 0.00 C ATOM 1145 CG HIS A 77 -6.155 -6.708 -0.045 1.00 0.00 C ATOM 1146 ND1 HIS A 77 -5.338 -7.817 -0.096 1.00 0.00 N ATOM 1147 CD2 HIS A 77 -6.902 -6.740 -1.173 1.00 0.00 C ATOM 1148 CE1 HIS A 77 -5.580 -8.489 -1.208 1.00 0.00 C ATOM 1149 NE2 HIS A 77 -6.526 -7.856 -1.879 1.00 0.00 N ATOM 0 H HIS A 77 -6.581 -3.944 2.728 1.00 0.00 H new ATOM 0 HA HIS A 77 -8.263 -5.440 1.096 1.00 0.00 H new ATOM 0 HB2 HIS A 77 -5.855 -4.748 0.704 1.00 0.00 H new ATOM 0 HB3 HIS A 77 -5.362 -6.025 1.798 1.00 0.00 H new ATOM 0 HD2 HIS A 77 -7.654 -6.021 -1.464 1.00 0.00 H new ATOM 0 HE1 HIS A 77 -5.088 -9.400 -1.516 1.00 0.00 H new ATOM 0 HE2 HIS A 77 -6.914 -8.149 -2.776 1.00 0.00 H new ATOM 1157 N THR A 78 -6.857 -7.315 3.442 1.00 0.00 N ATOM 1158 CA THR A 78 -7.023 -8.541 4.212 1.00 0.00 C ATOM 1159 C THR A 78 -8.340 -8.533 4.981 1.00 0.00 C ATOM 1160 O THR A 78 -9.075 -9.522 4.984 1.00 0.00 O ATOM 1161 CB THR A 78 -5.863 -8.742 5.205 1.00 0.00 C ATOM 1162 OG1 THR A 78 -4.609 -8.594 4.530 1.00 0.00 O ATOM 1163 CG2 THR A 78 -5.937 -10.117 5.853 1.00 0.00 C ATOM 0 H THR A 78 -5.995 -6.807 3.639 1.00 0.00 H new ATOM 0 HA THR A 78 -7.027 -9.365 3.498 1.00 0.00 H new ATOM 0 HB THR A 78 -5.947 -7.985 5.985 1.00 0.00 H new ATOM 0 HG1 THR A 78 -4.350 -7.649 4.524 1.00 0.00 H new ATOM 0 HG21 THR A 78 -5.108 -10.236 6.550 1.00 0.00 H new ATOM 0 HG22 THR A 78 -6.880 -10.216 6.391 1.00 0.00 H new ATOM 0 HG23 THR A 78 -5.876 -10.886 5.083 1.00 0.00 H new ATOM 1171 N LEU A 79 -8.633 -7.413 5.632 1.00 0.00 N ATOM 1172 CA LEU A 79 -9.862 -7.277 6.405 1.00 0.00 C ATOM 1173 C LEU A 79 -11.084 -7.581 5.543 1.00 0.00 C ATOM 1174 O LEU A 79 -11.830 -8.523 5.816 1.00 0.00 O ATOM 1175 CB LEU A 79 -9.971 -5.864 6.982 1.00 0.00 C ATOM 1176 CG LEU A 79 -11.276 -5.534 7.707 1.00 0.00 C ATOM 1177 CD1 LEU A 79 -11.416 -6.377 8.965 1.00 0.00 C ATOM 1178 CD2 LEU A 79 -11.338 -4.052 8.046 1.00 0.00 C ATOM 0 H LEU A 79 -8.036 -6.586 5.640 1.00 0.00 H new ATOM 0 HA LEU A 79 -9.829 -7.996 7.223 1.00 0.00 H new ATOM 0 HB2 LEU A 79 -9.145 -5.712 7.676 1.00 0.00 H new ATOM 0 HB3 LEU A 79 -9.840 -5.150 6.169 1.00 0.00 H new ATOM 0 HG LEU A 79 -12.108 -5.769 7.043 1.00 0.00 H new ATOM 0 HD11 LEU A 79 -12.351 -6.128 9.468 1.00 0.00 H new ATOM 0 HD12 LEU A 79 -11.418 -7.433 8.697 1.00 0.00 H new ATOM 0 HD13 LEU A 79 -10.579 -6.174 9.634 1.00 0.00 H new ATOM 0 HD21 LEU A 79 -12.274 -3.836 8.562 1.00 0.00 H new ATOM 0 HD22 LEU A 79 -10.499 -3.791 8.691 1.00 0.00 H new ATOM 0 HD23 LEU A 79 -11.286 -3.466 7.128 1.00 0.00 H new ATOM 1190 N LEU A 80 -11.281 -6.781 4.502 1.00 0.00 N ATOM 1191 CA LEU A 80 -12.411 -6.966 3.598 1.00 0.00 C ATOM 1192 C LEU A 80 -12.454 -8.395 3.066 1.00 0.00 C ATOM 1193 O LEU A 80 -13.526 -8.932 2.783 1.00 0.00 O ATOM 1194 CB LEU A 80 -12.324 -5.978 2.433 1.00 0.00 C ATOM 1195 CG LEU A 80 -12.437 -4.498 2.799 1.00 0.00 C ATOM 1196 CD1 LEU A 80 -11.601 -3.649 1.854 1.00 0.00 C ATOM 1197 CD2 LEU A 80 -13.892 -4.052 2.772 1.00 0.00 C ATOM 0 H LEU A 80 -10.673 -5.998 4.262 1.00 0.00 H new ATOM 0 HA LEU A 80 -13.327 -6.779 4.158 1.00 0.00 H new ATOM 0 HB2 LEU A 80 -11.374 -6.134 1.921 1.00 0.00 H new ATOM 0 HB3 LEU A 80 -13.113 -6.217 1.720 1.00 0.00 H new ATOM 0 HG LEU A 80 -12.054 -4.363 3.811 1.00 0.00 H new ATOM 0 HD11 LEU A 80 -11.694 -2.599 2.130 1.00 0.00 H new ATOM 0 HD12 LEU A 80 -10.556 -3.951 1.922 1.00 0.00 H new ATOM 0 HD13 LEU A 80 -11.953 -3.788 0.832 1.00 0.00 H new ATOM 0 HD21 LEU A 80 -13.954 -2.996 3.035 1.00 0.00 H new ATOM 0 HD22 LEU A 80 -14.300 -4.201 1.772 1.00 0.00 H new ATOM 0 HD23 LEU A 80 -14.466 -4.639 3.489 1.00 0.00 H new ATOM 1209 N LEU A 81 -11.282 -9.007 2.933 1.00 0.00 N ATOM 1210 CA LEU A 81 -11.185 -10.375 2.437 1.00 0.00 C ATOM 1211 C LEU A 81 -11.654 -11.372 3.493 1.00 0.00 C ATOM 1212 O LEU A 81 -12.228 -12.410 3.167 1.00 0.00 O ATOM 1213 CB LEU A 81 -9.746 -10.689 2.027 1.00 0.00 C ATOM 1214 CG LEU A 81 -9.261 -10.042 0.729 1.00 0.00 C ATOM 1215 CD1 LEU A 81 -7.754 -9.842 0.763 1.00 0.00 C ATOM 1216 CD2 LEU A 81 -9.662 -10.886 -0.471 1.00 0.00 C ATOM 0 H LEU A 81 -10.386 -8.577 3.162 1.00 0.00 H new ATOM 0 HA LEU A 81 -11.833 -10.466 1.565 1.00 0.00 H new ATOM 0 HB2 LEU A 81 -9.083 -10.377 2.834 1.00 0.00 H new ATOM 0 HB3 LEU A 81 -9.645 -11.770 1.931 1.00 0.00 H new ATOM 0 HG LEU A 81 -9.735 -9.065 0.634 1.00 0.00 H new ATOM 0 HD11 LEU A 81 -7.427 -9.381 -0.169 1.00 0.00 H new ATOM 0 HD12 LEU A 81 -7.492 -9.195 1.600 1.00 0.00 H new ATOM 0 HD13 LEU A 81 -7.261 -10.807 0.882 1.00 0.00 H new ATOM 0 HD21 LEU A 81 -9.308 -10.410 -1.385 1.00 0.00 H new ATOM 0 HD22 LEU A 81 -9.218 -11.878 -0.383 1.00 0.00 H new ATOM 0 HD23 LEU A 81 -10.748 -10.977 -0.506 1.00 0.00 H new ATOM 1228 N GLN A 82 -11.408 -11.046 4.757 1.00 0.00 N ATOM 1229 CA GLN A 82 -11.807 -11.912 5.861 1.00 0.00 C ATOM 1230 C GLN A 82 -12.988 -11.317 6.620 1.00 0.00 C ATOM 1231 O GLN A 82 -13.049 -11.390 7.848 1.00 0.00 O ATOM 1232 CB GLN A 82 -10.631 -12.133 6.814 1.00 0.00 C ATOM 1233 CG GLN A 82 -10.201 -10.875 7.552 1.00 0.00 C ATOM 1234 CD GLN A 82 -10.378 -10.990 9.053 1.00 0.00 C ATOM 1235 OE1 GLN A 82 -11.042 -10.163 9.677 1.00 0.00 O ATOM 1236 NE2 GLN A 82 -9.782 -12.021 9.642 1.00 0.00 N ATOM 0 H GLN A 82 -10.935 -10.189 5.043 1.00 0.00 H new ATOM 0 HA GLN A 82 -12.113 -12.872 5.445 1.00 0.00 H new ATOM 0 HB2 GLN A 82 -10.903 -12.897 7.543 1.00 0.00 H new ATOM 0 HB3 GLN A 82 -9.783 -12.520 6.248 1.00 0.00 H new ATOM 0 HG2 GLN A 82 -9.155 -10.667 7.328 1.00 0.00 H new ATOM 0 HG3 GLN A 82 -10.780 -10.027 7.186 1.00 0.00 H new ATOM 0 HE21 GLN A 82 -9.241 -12.683 9.086 1.00 0.00 H new ATOM 0 HE22 GLN A 82 -9.866 -12.150 10.650 1.00 0.00 H new