USER MOD reduce.3.24.130724 H: found=0, std=0, add=340, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 333 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 45 CYS SG : rot -137:sc= 0.44 USER MOD Set 1.2: A 48 CYS SG : rot 134:sc= -0.483 USER MOD Set 1.3: A 50 HIS :FLIP no HD1:sc= 0.0937 F(o=-2,f=1.7) USER MOD Set 1.4: A 67 CYS SG : rot -46:sc= 0.656 USER MOD Set 1.5: A 70 CYS SG : rot 82:sc= 1.02 USER MOD Set 2.1: A 28 CYS SG : rot 143:sc= -0.8! USER MOD Set 2.2: A 31 CYS SG : rot -62:sc= -0.855 USER MOD Set 2.3: A 53 CYS SG : rot -122:sc= -0.807 USER MOD Set 2.4: A 56 CYS SG : rot 142:sc= -1.09 USER MOD Set 3.1: A 27 THR OG1 : rot 180:sc= 0 USER MOD Set 3.2: A 32 GLN : amide:sc= -0.946 K(o=-0.95,f=-2.2!) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 THR OG1 : rot 180:sc= 0.00333 USER MOD Single : A 43 ASN :FLIP amide:sc= -3.47! C(o=-4.6!,f=-3.5!) USER MOD Single : A 44 THR OG1 : rot 53:sc= 1.13 USER MOD Single : A 49 ASN : amide:sc= 0 X(o=0,f=-0.011) USER MOD Single : A 59 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 64 THR OG1 : rot -38:sc= 0.0404 USER MOD Single : A 68 LYS NZ :NH3+ 160:sc= 0 (180deg=-0.513) USER MOD Single : A 71 SER OG : rot 130:sc= -0.0745 USER MOD ----------------------------------------------------------------- ATOM 365 N ARG A 26 -7.525 -10.096 -2.417 1.00 0.00 N ATOM 366 CA ARG A 26 -6.716 -8.886 -2.344 1.00 0.00 C ATOM 367 C ARG A 26 -6.697 -8.330 -0.923 1.00 0.00 C ATOM 368 O ARG A 26 -7.530 -7.501 -0.557 1.00 0.00 O ATOM 369 CB ARG A 26 -7.254 -7.828 -3.309 1.00 0.00 C ATOM 370 CG ARG A 26 -6.878 -8.080 -4.760 1.00 0.00 C ATOM 371 CD ARG A 26 -7.229 -9.497 -5.188 1.00 0.00 C ATOM 372 NE ARG A 26 -8.670 -9.736 -5.161 1.00 0.00 N ATOM 373 CZ ARG A 26 -9.520 -9.203 -6.031 1.00 0.00 C ATOM 374 NH1 ARG A 26 -9.076 -8.405 -6.993 1.00 0.00 N ATOM 375 NH2 ARG A 26 -10.817 -9.468 -5.941 1.00 0.00 N ATOM 0 HA ARG A 26 -5.696 -9.143 -2.629 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -8.340 -7.791 -3.225 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -6.877 -6.850 -3.009 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -7.396 -7.366 -5.401 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -5.809 -7.912 -4.895 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -6.851 -9.676 -6.194 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -6.731 -10.208 -4.529 1.00 0.00 H new ATOM 0 HE ARG A 26 -9.044 -10.346 -4.434 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -8.080 -8.199 -7.066 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -9.731 -7.997 -7.660 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -11.162 -10.082 -5.203 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -11.469 -9.058 -6.610 1.00 0.00 H new ATOM 389 N THR A 27 -5.739 -8.793 -0.125 1.00 0.00 N ATOM 390 CA THR A 27 -5.612 -8.345 1.256 1.00 0.00 C ATOM 391 C THR A 27 -4.264 -7.674 1.494 1.00 0.00 C ATOM 392 O THR A 27 -3.222 -8.189 1.088 1.00 0.00 O ATOM 393 CB THR A 27 -5.771 -9.516 2.244 1.00 0.00 C ATOM 394 OG1 THR A 27 -5.265 -10.721 1.661 1.00 0.00 O ATOM 395 CG2 THR A 27 -7.231 -9.706 2.627 1.00 0.00 C ATOM 0 H THR A 27 -5.040 -9.478 -0.412 1.00 0.00 H new ATOM 0 HA THR A 27 -6.410 -7.623 1.429 1.00 0.00 H new ATOM 0 HB THR A 27 -5.203 -9.282 3.144 1.00 0.00 H new ATOM 0 HG1 THR A 27 -5.368 -11.460 2.296 1.00 0.00 H new ATOM 0 HG21 THR A 27 -7.319 -10.538 3.325 1.00 0.00 H new ATOM 0 HG22 THR A 27 -7.605 -8.797 3.097 1.00 0.00 H new ATOM 0 HG23 THR A 27 -7.817 -9.919 1.733 1.00 0.00 H new ATOM 403 N CYS A 28 -4.291 -6.522 2.156 1.00 0.00 N ATOM 404 CA CYS A 28 -3.071 -5.780 2.449 1.00 0.00 C ATOM 405 C CYS A 28 -2.006 -6.696 3.044 1.00 0.00 C ATOM 406 O CYS A 28 -2.312 -7.591 3.832 1.00 0.00 O ATOM 407 CB CYS A 28 -3.367 -4.630 3.414 1.00 0.00 C ATOM 408 SG CYS A 28 -1.984 -3.466 3.632 1.00 0.00 S ATOM 0 H CYS A 28 -5.145 -6.082 2.500 1.00 0.00 H new ATOM 0 HA CYS A 28 -2.691 -5.371 1.513 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -4.236 -4.081 3.052 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -3.635 -5.045 4.386 1.00 0.00 H new ATOM 0 HG CYS A 28 -2.447 -2.256 3.734 1.00 0.00 H new ATOM 413 N ALA A 29 -0.754 -6.467 2.662 1.00 0.00 N ATOM 414 CA ALA A 29 0.356 -7.269 3.159 1.00 0.00 C ATOM 415 C ALA A 29 0.964 -6.649 4.413 1.00 0.00 C ATOM 416 O ALA A 29 2.050 -7.036 4.844 1.00 0.00 O ATOM 417 CB ALA A 29 1.417 -7.429 2.080 1.00 0.00 C ATOM 0 H ALA A 29 -0.483 -5.732 2.009 1.00 0.00 H new ATOM 0 HA ALA A 29 -0.030 -8.254 3.423 1.00 0.00 H new ATOM 0 HB1 ALA A 29 2.240 -8.030 2.466 1.00 0.00 H new ATOM 0 HB2 ALA A 29 0.981 -7.924 1.212 1.00 0.00 H new ATOM 0 HB3 ALA A 29 1.790 -6.447 1.788 1.00 0.00 H new ATOM 423 N ARG A 30 0.257 -5.685 4.993 1.00 0.00 N ATOM 424 CA ARG A 30 0.728 -5.011 6.196 1.00 0.00 C ATOM 425 C ARG A 30 -0.351 -5.007 7.275 1.00 0.00 C ATOM 426 O ARG A 30 -0.066 -5.215 8.455 1.00 0.00 O ATOM 427 CB ARG A 30 1.145 -3.575 5.872 1.00 0.00 C ATOM 428 CG ARG A 30 2.213 -3.479 4.794 1.00 0.00 C ATOM 429 CD ARG A 30 3.607 -3.649 5.376 1.00 0.00 C ATOM 430 NE ARG A 30 3.913 -2.627 6.374 1.00 0.00 N ATOM 431 CZ ARG A 30 3.700 -2.783 7.675 1.00 0.00 C ATOM 432 NH1 ARG A 30 3.184 -3.915 8.135 1.00 0.00 N ATOM 433 NH2 ARG A 30 4.003 -1.806 8.521 1.00 0.00 N ATOM 0 H ARG A 30 -0.644 -5.353 4.649 1.00 0.00 H new ATOM 0 HA ARG A 30 1.593 -5.557 6.573 1.00 0.00 H new ATOM 0 HB2 ARG A 30 0.267 -3.014 5.552 1.00 0.00 H new ATOM 0 HB3 ARG A 30 1.514 -3.099 6.781 1.00 0.00 H new ATOM 0 HG2 ARG A 30 2.038 -4.244 4.037 1.00 0.00 H new ATOM 0 HG3 ARG A 30 2.141 -2.513 4.294 1.00 0.00 H new ATOM 0 HD2 ARG A 30 3.692 -4.636 5.830 1.00 0.00 H new ATOM 0 HD3 ARG A 30 4.343 -3.603 4.573 1.00 0.00 H new ATOM 0 HE ARG A 30 4.312 -1.745 6.053 1.00 0.00 H new ATOM 0 HH11 ARG A 30 2.950 -4.668 7.489 1.00 0.00 H new ATOM 0 HH12 ARG A 30 3.021 -4.032 9.135 1.00 0.00 H new ATOM 0 HH21 ARG A 30 4.400 -0.934 8.172 1.00 0.00 H new ATOM 0 HH22 ARG A 30 3.839 -1.927 9.520 1.00 0.00 H new ATOM 447 N CYS A 31 -1.592 -4.768 6.863 1.00 0.00 N ATOM 448 CA CYS A 31 -2.714 -4.736 7.793 1.00 0.00 C ATOM 449 C CYS A 31 -3.706 -5.854 7.487 1.00 0.00 C ATOM 450 O CYS A 31 -4.575 -6.166 8.301 1.00 0.00 O ATOM 451 CB CYS A 31 -3.420 -3.381 7.726 1.00 0.00 C ATOM 452 SG CYS A 31 -4.122 -2.987 6.091 1.00 0.00 S ATOM 0 H CYS A 31 -1.846 -4.594 5.891 1.00 0.00 H new ATOM 0 HA CYS A 31 -2.324 -4.886 8.800 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.220 -3.363 8.467 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -2.712 -2.600 8.003 1.00 0.00 H new ATOM 0 HG CYS A 31 -3.167 -2.929 5.211 1.00 0.00 H new ATOM 457 N GLN A 32 -3.569 -6.454 6.309 1.00 0.00 N ATOM 458 CA GLN A 32 -4.454 -7.537 5.895 1.00 0.00 C ATOM 459 C GLN A 32 -5.906 -7.071 5.862 1.00 0.00 C ATOM 460 O GLN A 32 -6.791 -7.734 6.401 1.00 0.00 O ATOM 461 CB GLN A 32 -4.309 -8.730 6.841 1.00 0.00 C ATOM 462 CG GLN A 32 -3.082 -9.583 6.562 1.00 0.00 C ATOM 463 CD GLN A 32 -3.122 -10.232 5.192 1.00 0.00 C ATOM 464 OE1 GLN A 32 -4.184 -10.624 4.708 1.00 0.00 O ATOM 465 NE2 GLN A 32 -1.961 -10.348 4.558 1.00 0.00 N ATOM 0 H GLN A 32 -2.854 -6.209 5.624 1.00 0.00 H new ATOM 0 HA GLN A 32 -4.168 -7.843 4.889 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -4.262 -8.366 7.867 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -5.200 -9.354 6.765 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -2.188 -8.964 6.641 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -3.001 -10.358 7.325 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.104 -10.009 4.996 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.926 -10.776 3.633 1.00 0.00 H new ATOM 474 N GLU A 33 -6.141 -5.928 5.227 1.00 0.00 N ATOM 475 CA GLU A 33 -7.486 -5.374 5.126 1.00 0.00 C ATOM 476 C GLU A 33 -8.185 -5.869 3.863 1.00 0.00 C ATOM 477 O GLU A 33 -7.601 -6.603 3.065 1.00 0.00 O ATOM 478 CB GLU A 33 -7.434 -3.845 5.127 1.00 0.00 C ATOM 479 CG GLU A 33 -7.526 -3.233 6.515 1.00 0.00 C ATOM 480 CD GLU A 33 -7.755 -1.735 6.478 1.00 0.00 C ATOM 481 OE1 GLU A 33 -6.856 -1.009 6.004 1.00 0.00 O ATOM 482 OE2 GLU A 33 -8.833 -1.288 6.922 1.00 0.00 O ATOM 0 H GLU A 33 -5.418 -5.368 4.775 1.00 0.00 H new ATOM 0 HA GLU A 33 -8.056 -5.711 5.992 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -6.505 -3.521 4.657 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -8.251 -3.462 4.515 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -8.339 -3.708 7.064 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -6.607 -3.443 7.062 1.00 0.00 H new ATOM 489 N SER A 34 -9.439 -5.463 3.689 1.00 0.00 N ATOM 490 CA SER A 34 -10.219 -5.868 2.526 1.00 0.00 C ATOM 491 C SER A 34 -10.067 -4.859 1.392 1.00 0.00 C ATOM 492 O SER A 34 -10.710 -3.809 1.389 1.00 0.00 O ATOM 493 CB SER A 34 -11.695 -6.012 2.901 1.00 0.00 C ATOM 494 OG SER A 34 -12.484 -6.316 1.764 1.00 0.00 O ATOM 0 H SER A 34 -9.936 -4.854 4.339 1.00 0.00 H new ATOM 0 HA SER A 34 -9.842 -6.832 2.184 1.00 0.00 H new ATOM 0 HB2 SER A 34 -11.809 -6.799 3.647 1.00 0.00 H new ATOM 0 HB3 SER A 34 -12.049 -5.087 3.356 1.00 0.00 H new ATOM 0 HG SER A 34 -13.423 -6.404 2.031 1.00 0.00 H new ATOM 500 N LEU A 35 -9.212 -5.186 0.429 1.00 0.00 N ATOM 501 CA LEU A 35 -8.974 -4.310 -0.713 1.00 0.00 C ATOM 502 C LEU A 35 -10.057 -4.488 -1.771 1.00 0.00 C ATOM 503 O LEU A 35 -9.795 -4.376 -2.968 1.00 0.00 O ATOM 504 CB LEU A 35 -7.599 -4.593 -1.321 1.00 0.00 C ATOM 505 CG LEU A 35 -6.418 -4.569 -0.350 1.00 0.00 C ATOM 506 CD1 LEU A 35 -5.286 -5.445 -0.864 1.00 0.00 C ATOM 507 CD2 LEU A 35 -5.935 -3.142 -0.134 1.00 0.00 C ATOM 0 H LEU A 35 -8.672 -6.051 0.416 1.00 0.00 H new ATOM 0 HA LEU A 35 -9.003 -3.279 -0.360 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -7.630 -5.572 -1.800 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -7.413 -3.860 -2.106 1.00 0.00 H new ATOM 0 HG LEU A 35 -6.752 -4.968 0.608 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -4.454 -5.415 -0.160 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -5.638 -6.471 -0.967 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -4.953 -5.077 -1.834 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -5.094 -3.144 0.560 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -5.619 -2.717 -1.087 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -6.746 -2.542 0.280 1.00 0.00 H new ATOM 519 N GLY A 36 -11.278 -4.765 -1.321 1.00 0.00 N ATOM 520 CA GLY A 36 -12.383 -4.953 -2.243 1.00 0.00 C ATOM 521 C GLY A 36 -12.439 -3.875 -3.308 1.00 0.00 C ATOM 522 O GLY A 36 -11.785 -3.983 -4.345 1.00 0.00 O ATOM 0 H GLY A 36 -11.521 -4.862 -0.335 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -12.291 -5.928 -2.722 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -13.320 -4.958 -1.686 1.00 0.00 H new ATOM 526 N ARG A 37 -13.225 -2.834 -3.053 1.00 0.00 N ATOM 527 CA ARG A 37 -13.366 -1.734 -3.999 1.00 0.00 C ATOM 528 C ARG A 37 -12.004 -1.283 -4.516 1.00 0.00 C ATOM 529 O ARG A 37 -11.849 -0.966 -5.696 1.00 0.00 O ATOM 530 CB ARG A 37 -14.089 -0.557 -3.342 1.00 0.00 C ATOM 531 CG ARG A 37 -14.379 0.590 -4.296 1.00 0.00 C ATOM 532 CD ARG A 37 -15.736 0.430 -4.964 1.00 0.00 C ATOM 533 NE ARG A 37 -16.097 1.602 -5.757 1.00 0.00 N ATOM 534 CZ ARG A 37 -16.984 1.575 -6.745 1.00 0.00 C ATOM 535 NH1 ARG A 37 -17.599 0.443 -7.059 1.00 0.00 N ATOM 536 NH2 ARG A 37 -17.260 2.684 -7.421 1.00 0.00 N ATOM 0 H ARG A 37 -13.774 -2.729 -2.199 1.00 0.00 H new ATOM 0 HA ARG A 37 -13.957 -2.089 -4.844 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -15.028 -0.910 -2.916 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -13.484 -0.186 -2.515 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -14.349 1.534 -3.752 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -13.601 0.637 -5.058 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -15.723 -0.451 -5.605 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -16.497 0.259 -4.203 1.00 0.00 H new ATOM 0 HE ARG A 37 -15.643 2.489 -5.540 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -17.391 -0.411 -6.541 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -18.280 0.426 -7.818 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -16.791 3.557 -7.182 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -17.941 2.663 -8.180 1.00 0.00 H new ATOM 550 N LEU A 38 -11.018 -1.256 -3.626 1.00 0.00 N ATOM 551 CA LEU A 38 -9.668 -0.843 -3.991 1.00 0.00 C ATOM 552 C LEU A 38 -9.101 -1.743 -5.085 1.00 0.00 C ATOM 553 O LEU A 38 -9.431 -2.926 -5.163 1.00 0.00 O ATOM 554 CB LEU A 38 -8.754 -0.875 -2.765 1.00 0.00 C ATOM 555 CG LEU A 38 -8.770 0.375 -1.884 1.00 0.00 C ATOM 556 CD1 LEU A 38 -7.903 0.170 -0.651 1.00 0.00 C ATOM 557 CD2 LEU A 38 -8.300 1.589 -2.673 1.00 0.00 C ATOM 0 H LEU A 38 -11.129 -1.515 -2.646 1.00 0.00 H new ATOM 0 HA LEU A 38 -9.717 0.177 -4.373 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -9.033 -1.732 -2.151 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -7.732 -1.044 -3.103 1.00 0.00 H new ATOM 0 HG LEU A 38 -9.794 0.553 -1.557 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -7.926 1.070 -0.036 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -8.283 -0.673 -0.075 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -6.877 -0.033 -0.957 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -8.318 2.469 -2.031 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -7.284 1.420 -3.029 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -8.961 1.748 -3.525 1.00 0.00 H new ATOM 569 N SER A 39 -8.243 -1.174 -5.926 1.00 0.00 N ATOM 570 CA SER A 39 -7.631 -1.924 -7.017 1.00 0.00 C ATOM 571 C SER A 39 -6.228 -2.388 -6.636 1.00 0.00 C ATOM 572 O SER A 39 -5.368 -1.596 -6.251 1.00 0.00 O ATOM 573 CB SER A 39 -7.571 -1.067 -8.283 1.00 0.00 C ATOM 574 OG SER A 39 -8.865 -0.866 -8.824 1.00 0.00 O ATOM 0 H SER A 39 -7.956 -0.197 -5.873 1.00 0.00 H new ATOM 0 HA SER A 39 -8.246 -2.803 -7.211 1.00 0.00 H new ATOM 0 HB2 SER A 39 -7.116 -0.104 -8.053 1.00 0.00 H new ATOM 0 HB3 SER A 39 -6.935 -1.551 -9.024 1.00 0.00 H new ATOM 0 HG SER A 39 -8.800 -0.314 -9.631 1.00 0.00 H new ATOM 580 N PRO A 40 -5.991 -3.704 -6.747 1.00 0.00 N ATOM 581 CA PRO A 40 -4.694 -4.304 -6.420 1.00 0.00 C ATOM 582 C PRO A 40 -3.610 -3.925 -7.423 1.00 0.00 C ATOM 583 O PRO A 40 -2.528 -3.476 -7.044 1.00 0.00 O ATOM 584 CB PRO A 40 -4.974 -5.808 -6.479 1.00 0.00 C ATOM 585 CG PRO A 40 -6.136 -5.940 -7.403 1.00 0.00 C ATOM 586 CD PRO A 40 -6.970 -4.706 -7.200 1.00 0.00 C ATOM 0 HA PRO A 40 -4.320 -3.963 -5.455 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -4.109 -6.358 -6.850 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -5.206 -6.207 -5.491 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -5.804 -6.020 -8.438 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -6.710 -6.840 -7.182 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -7.463 -4.398 -8.122 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -7.753 -4.867 -6.459 1.00 0.00 H new ATOM 594 N LYS A 41 -3.907 -4.107 -8.705 1.00 0.00 N ATOM 595 CA LYS A 41 -2.959 -3.782 -9.765 1.00 0.00 C ATOM 596 C LYS A 41 -2.164 -2.528 -9.418 1.00 0.00 C ATOM 597 O LYS A 41 -0.935 -2.559 -9.344 1.00 0.00 O ATOM 598 CB LYS A 41 -3.694 -3.583 -11.092 1.00 0.00 C ATOM 599 CG LYS A 41 -2.869 -3.965 -12.308 1.00 0.00 C ATOM 600 CD LYS A 41 -1.772 -2.949 -12.580 1.00 0.00 C ATOM 601 CE LYS A 41 -0.717 -3.506 -13.523 1.00 0.00 C ATOM 602 NZ LYS A 41 -1.062 -3.256 -14.950 1.00 0.00 N ATOM 0 H LYS A 41 -4.798 -4.478 -9.036 1.00 0.00 H new ATOM 0 HA LYS A 41 -2.264 -4.615 -9.864 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -4.609 -4.176 -11.083 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -3.992 -2.538 -11.179 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -2.425 -4.948 -12.153 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -3.519 -4.042 -13.180 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -2.208 -2.048 -13.012 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -1.304 -2.657 -11.640 1.00 0.00 H new ATOM 0 HE2 LYS A 41 0.248 -3.052 -13.298 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -0.611 -4.578 -13.357 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -0.319 -3.651 -15.561 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -1.971 -3.711 -15.172 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -1.138 -2.232 -15.115 1.00 0.00 H new ATOM 616 N THR A 42 -2.873 -1.424 -9.204 1.00 0.00 N ATOM 617 CA THR A 42 -2.234 -0.159 -8.864 1.00 0.00 C ATOM 618 C THR A 42 -1.746 -0.160 -7.420 1.00 0.00 C ATOM 619 O THR A 42 -0.752 0.486 -7.091 1.00 0.00 O ATOM 620 CB THR A 42 -3.194 1.028 -9.068 1.00 0.00 C ATOM 621 OG1 THR A 42 -4.444 0.765 -8.419 1.00 0.00 O ATOM 622 CG2 THR A 42 -3.431 1.285 -10.549 1.00 0.00 C ATOM 0 H THR A 42 -3.891 -1.381 -9.260 1.00 0.00 H new ATOM 0 HA THR A 42 -1.381 -0.046 -9.533 1.00 0.00 H new ATOM 0 HB THR A 42 -2.737 1.915 -8.630 1.00 0.00 H new ATOM 0 HG1 THR A 42 -5.048 1.525 -8.552 1.00 0.00 H new ATOM 0 HG21 THR A 42 -4.112 2.128 -10.668 1.00 0.00 H new ATOM 0 HG22 THR A 42 -2.483 1.514 -11.035 1.00 0.00 H new ATOM 0 HG23 THR A 42 -3.868 0.398 -11.007 1.00 0.00 H new ATOM 630 N ASN A 43 -2.451 -0.890 -6.562 1.00 0.00 N ATOM 631 CA ASN A 43 -2.088 -0.975 -5.152 1.00 0.00 C ATOM 632 C ASN A 43 -0.985 -2.007 -4.935 1.00 0.00 C ATOM 633 O ASN A 43 -0.987 -2.736 -3.943 1.00 0.00 O ATOM 634 CB ASN A 43 -3.313 -1.336 -4.310 1.00 0.00 C ATOM 635 CG ASN A 43 -4.318 -0.204 -4.236 1.00 0.00 C ATOM 636 OD1 ASN A 43 -5.481 -0.482 -3.659 1.00 0.00 O flip ATOM 637 ND2 ASN A 43 -4.052 0.908 -4.693 1.00 0.00 N flip ATOM 0 H ASN A 43 -3.277 -1.431 -6.818 1.00 0.00 H new ATOM 0 HA ASN A 43 -1.715 0.000 -4.839 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -3.794 -2.218 -4.733 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -2.993 -1.600 -3.302 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -3.145 1.077 -5.128 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -4.739 1.660 -4.636 1.00 0.00 H new ATOM 644 N THR A 44 -0.042 -2.063 -5.871 1.00 0.00 N ATOM 645 CA THR A 44 1.066 -3.005 -5.784 1.00 0.00 C ATOM 646 C THR A 44 2.389 -2.279 -5.567 1.00 0.00 C ATOM 647 O THR A 44 2.896 -1.610 -6.467 1.00 0.00 O ATOM 648 CB THR A 44 1.170 -3.870 -7.054 1.00 0.00 C ATOM 649 OG1 THR A 44 -0.052 -4.587 -7.260 1.00 0.00 O ATOM 650 CG2 THR A 44 2.328 -4.851 -6.948 1.00 0.00 C ATOM 0 H THR A 44 -0.024 -1.466 -6.698 1.00 0.00 H new ATOM 0 HA THR A 44 0.865 -3.651 -4.930 1.00 0.00 H new ATOM 0 HB THR A 44 1.351 -3.210 -7.902 1.00 0.00 H new ATOM 0 HG1 THR A 44 -0.805 -3.959 -7.253 1.00 0.00 H new ATOM 0 HG21 THR A 44 2.381 -5.451 -7.857 1.00 0.00 H new ATOM 0 HG22 THR A 44 3.260 -4.301 -6.821 1.00 0.00 H new ATOM 0 HG23 THR A 44 2.173 -5.505 -6.090 1.00 0.00 H new ATOM 658 N CYS A 45 2.944 -2.417 -4.367 1.00 0.00 N ATOM 659 CA CYS A 45 4.209 -1.774 -4.031 1.00 0.00 C ATOM 660 C CYS A 45 5.313 -2.212 -4.990 1.00 0.00 C ATOM 661 O CYS A 45 5.751 -3.362 -4.965 1.00 0.00 O ATOM 662 CB CYS A 45 4.608 -2.107 -2.592 1.00 0.00 C ATOM 663 SG CYS A 45 6.330 -1.681 -2.180 1.00 0.00 S ATOM 0 H CYS A 45 2.537 -2.968 -3.611 1.00 0.00 H new ATOM 0 HA CYS A 45 4.076 -0.696 -4.124 1.00 0.00 H new ATOM 0 HB2 CYS A 45 3.941 -1.579 -1.910 1.00 0.00 H new ATOM 0 HB3 CYS A 45 4.458 -3.173 -2.422 1.00 0.00 H new ATOM 0 HG CYS A 45 6.861 -2.643 -1.485 1.00 0.00 H new ATOM 668 N ARG A 46 5.757 -1.286 -5.834 1.00 0.00 N ATOM 669 CA ARG A 46 6.808 -1.576 -6.802 1.00 0.00 C ATOM 670 C ARG A 46 8.097 -1.989 -6.097 1.00 0.00 C ATOM 671 O ARG A 46 8.992 -2.571 -6.708 1.00 0.00 O ATOM 672 CB ARG A 46 7.067 -0.355 -7.686 1.00 0.00 C ATOM 673 CG ARG A 46 5.813 0.197 -8.345 1.00 0.00 C ATOM 674 CD ARG A 46 6.154 1.135 -9.493 1.00 0.00 C ATOM 675 NE ARG A 46 6.266 0.425 -10.764 1.00 0.00 N ATOM 676 CZ ARG A 46 6.919 0.903 -11.817 1.00 0.00 C ATOM 677 NH1 ARG A 46 7.517 2.085 -11.751 1.00 0.00 N ATOM 678 NH2 ARG A 46 6.977 0.197 -12.940 1.00 0.00 N ATOM 0 H ARG A 46 5.405 -0.329 -5.867 1.00 0.00 H new ATOM 0 HA ARG A 46 6.474 -2.404 -7.427 1.00 0.00 H new ATOM 0 HB2 ARG A 46 7.525 0.429 -7.083 1.00 0.00 H new ATOM 0 HB3 ARG A 46 7.786 -0.623 -8.460 1.00 0.00 H new ATOM 0 HG2 ARG A 46 5.203 -0.627 -8.716 1.00 0.00 H new ATOM 0 HG3 ARG A 46 5.215 0.729 -7.605 1.00 0.00 H new ATOM 0 HD2 ARG A 46 5.386 1.904 -9.574 1.00 0.00 H new ATOM 0 HD3 ARG A 46 7.093 1.645 -9.278 1.00 0.00 H new ATOM 0 HE ARG A 46 5.818 -0.488 -10.848 1.00 0.00 H new ATOM 0 HH11 ARG A 46 7.476 2.630 -10.890 1.00 0.00 H new ATOM 0 HH12 ARG A 46 8.018 2.449 -12.562 1.00 0.00 H new ATOM 0 HH21 ARG A 46 6.520 -0.713 -12.994 1.00 0.00 H new ATOM 0 HH22 ARG A 46 7.479 0.565 -13.748 1.00 0.00 H new ATOM 692 N GLY A 47 8.184 -1.683 -4.806 1.00 0.00 N ATOM 693 CA GLY A 47 9.366 -2.030 -4.039 1.00 0.00 C ATOM 694 C GLY A 47 9.527 -3.527 -3.865 1.00 0.00 C ATOM 695 O GLY A 47 10.504 -4.113 -4.331 1.00 0.00 O ATOM 0 H GLY A 47 7.457 -1.201 -4.278 1.00 0.00 H new ATOM 0 HA2 GLY A 47 10.249 -1.628 -4.537 1.00 0.00 H new ATOM 0 HA3 GLY A 47 9.310 -1.558 -3.058 1.00 0.00 H new ATOM 699 N CYS A 48 8.565 -4.149 -3.191 1.00 0.00 N ATOM 700 CA CYS A 48 8.604 -5.587 -2.954 1.00 0.00 C ATOM 701 C CYS A 48 7.583 -6.310 -3.828 1.00 0.00 C ATOM 702 O CYS A 48 7.440 -7.529 -3.752 1.00 0.00 O ATOM 703 CB CYS A 48 8.334 -5.889 -1.479 1.00 0.00 C ATOM 704 SG CYS A 48 6.808 -5.132 -0.832 1.00 0.00 S ATOM 0 H CYS A 48 7.749 -3.679 -2.799 1.00 0.00 H new ATOM 0 HA CYS A 48 9.599 -5.947 -3.215 1.00 0.00 H new ATOM 0 HB2 CYS A 48 8.276 -6.969 -1.345 1.00 0.00 H new ATOM 0 HB3 CYS A 48 9.180 -5.539 -0.887 1.00 0.00 H new ATOM 0 HG CYS A 48 6.140 -6.015 -0.151 1.00 0.00 H new ATOM 709 N ASN A 49 6.877 -5.548 -4.657 1.00 0.00 N ATOM 710 CA ASN A 49 5.869 -6.116 -5.545 1.00 0.00 C ATOM 711 C ASN A 49 4.806 -6.869 -4.751 1.00 0.00 C ATOM 712 O ASN A 49 4.376 -7.954 -5.143 1.00 0.00 O ATOM 713 CB ASN A 49 6.524 -7.055 -6.560 1.00 0.00 C ATOM 714 CG ASN A 49 7.543 -6.345 -7.431 1.00 0.00 C ATOM 715 OD1 ASN A 49 8.698 -6.173 -7.040 1.00 0.00 O ATOM 716 ND2 ASN A 49 7.119 -5.928 -8.618 1.00 0.00 N ATOM 0 H ASN A 49 6.984 -4.536 -4.732 1.00 0.00 H new ATOM 0 HA ASN A 49 5.387 -5.296 -6.077 1.00 0.00 H new ATOM 0 HB2 ASN A 49 7.010 -7.875 -6.031 1.00 0.00 H new ATOM 0 HB3 ASN A 49 5.754 -7.496 -7.193 1.00 0.00 H new ATOM 0 HD21 ASN A 49 7.759 -5.444 -9.247 1.00 0.00 H new ATOM 0 HD22 ASN A 49 6.153 -6.092 -8.901 1.00 0.00 H new ATOM 723 N HIS A 50 4.386 -6.285 -3.633 1.00 0.00 N ATOM 724 CA HIS A 50 3.372 -6.900 -2.784 1.00 0.00 C ATOM 725 C HIS A 50 2.034 -6.180 -2.927 1.00 0.00 C ATOM 726 O HIS A 50 1.901 -5.247 -3.720 1.00 0.00 O ATOM 727 CB HIS A 50 3.821 -6.882 -1.323 1.00 0.00 C ATOM 728 CG HIS A 50 4.702 -8.035 -0.953 1.00 0.00 C ATOM 729 ND1 HIS A 50 5.762 -8.106 -0.114 1.00 0.00 N flip ATOM 730 CD2 HIS A 50 4.537 -9.304 -1.468 1.00 0.00 C flip ATOM 731 CE1 HIS A 50 6.213 -9.403 -0.136 1.00 0.00 C flip ATOM 732 NE2 HIS A 50 5.457 -10.105 -0.960 1.00 0.00 N flip ATOM 0 H HIS A 50 4.732 -5.387 -3.294 1.00 0.00 H new ATOM 0 HA HIS A 50 3.244 -7.934 -3.104 1.00 0.00 H new ATOM 0 HB2 HIS A 50 4.353 -5.951 -1.126 1.00 0.00 H new ATOM 0 HB3 HIS A 50 2.940 -6.888 -0.681 1.00 0.00 H new ATOM 0 HD2 HIS A 50 3.775 -9.597 -2.175 1.00 0.00 H new ATOM 0 HE1 HIS A 50 7.050 -9.786 0.429 1.00 0.00 H new ATOM 0 HE2 HIS A 50 5.565 -11.098 -1.169 1.00 0.00 H new ATOM 740 N LEU A 51 1.047 -6.619 -2.154 1.00 0.00 N ATOM 741 CA LEU A 51 -0.281 -6.017 -2.194 1.00 0.00 C ATOM 742 C LEU A 51 -0.602 -5.315 -0.878 1.00 0.00 C ATOM 743 O LEU A 51 -0.642 -5.945 0.179 1.00 0.00 O ATOM 744 CB LEU A 51 -1.338 -7.084 -2.487 1.00 0.00 C ATOM 745 CG LEU A 51 -2.789 -6.603 -2.506 1.00 0.00 C ATOM 746 CD1 LEU A 51 -3.037 -5.701 -3.704 1.00 0.00 C ATOM 747 CD2 LEU A 51 -3.743 -7.789 -2.523 1.00 0.00 C ATOM 0 H LEU A 51 1.141 -7.389 -1.492 1.00 0.00 H new ATOM 0 HA LEU A 51 -0.292 -5.275 -2.992 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -1.113 -7.534 -3.454 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -1.247 -7.872 -1.739 1.00 0.00 H new ATOM 0 HG LEU A 51 -2.972 -6.026 -1.599 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -4.075 -5.369 -3.700 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -2.378 -4.834 -3.649 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -2.836 -6.252 -4.622 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -4.772 -7.428 -2.536 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -3.558 -8.392 -3.412 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -3.583 -8.397 -1.633 1.00 0.00 H new ATOM 759 N VAL A 52 -0.830 -4.008 -0.951 1.00 0.00 N ATOM 760 CA VAL A 52 -1.150 -3.221 0.234 1.00 0.00 C ATOM 761 C VAL A 52 -2.270 -2.227 -0.053 1.00 0.00 C ATOM 762 O VAL A 52 -2.693 -2.065 -1.198 1.00 0.00 O ATOM 763 CB VAL A 52 0.082 -2.454 0.748 1.00 0.00 C ATOM 764 CG1 VAL A 52 0.884 -3.316 1.711 1.00 0.00 C ATOM 765 CG2 VAL A 52 0.947 -1.994 -0.416 1.00 0.00 C ATOM 0 H VAL A 52 -0.799 -3.472 -1.818 1.00 0.00 H new ATOM 0 HA VAL A 52 -1.478 -3.923 1.001 1.00 0.00 H new ATOM 0 HB VAL A 52 -0.260 -1.571 1.287 1.00 0.00 H new ATOM 0 HG11 VAL A 52 1.751 -2.757 2.064 1.00 0.00 H new ATOM 0 HG12 VAL A 52 0.259 -3.591 2.561 1.00 0.00 H new ATOM 0 HG13 VAL A 52 1.218 -4.219 1.200 1.00 0.00 H new ATOM 0 HG21 VAL A 52 1.813 -1.454 -0.034 1.00 0.00 H new ATOM 0 HG22 VAL A 52 1.282 -2.861 -0.985 1.00 0.00 H new ATOM 0 HG23 VAL A 52 0.366 -1.337 -1.064 1.00 0.00 H new ATOM 775 N CYS A 53 -2.747 -1.563 0.995 1.00 0.00 N ATOM 776 CA CYS A 53 -3.818 -0.584 0.858 1.00 0.00 C ATOM 777 C CYS A 53 -3.251 0.823 0.691 1.00 0.00 C ATOM 778 O CYS A 53 -2.036 1.018 0.693 1.00 0.00 O ATOM 779 CB CYS A 53 -4.742 -0.633 2.077 1.00 0.00 C ATOM 780 SG CYS A 53 -3.984 -0.003 3.609 1.00 0.00 S ATOM 0 H CYS A 53 -2.408 -1.686 1.949 1.00 0.00 H new ATOM 0 HA CYS A 53 -4.392 -0.833 -0.034 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -5.640 -0.053 1.863 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -5.059 -1.663 2.238 1.00 0.00 H new ATOM 0 HG CYS A 53 -4.005 -0.933 4.517 1.00 0.00 H new ATOM 785 N ARG A 54 -4.141 1.800 0.548 1.00 0.00 N ATOM 786 CA ARG A 54 -3.730 3.189 0.380 1.00 0.00 C ATOM 787 C ARG A 54 -3.441 3.838 1.731 1.00 0.00 C ATOM 788 O ARG A 54 -3.575 5.051 1.889 1.00 0.00 O ATOM 789 CB ARG A 54 -4.814 3.978 -0.356 1.00 0.00 C ATOM 790 CG ARG A 54 -5.182 3.392 -1.709 1.00 0.00 C ATOM 791 CD ARG A 54 -6.258 4.215 -2.399 1.00 0.00 C ATOM 792 NE ARG A 54 -7.454 4.356 -1.572 1.00 0.00 N ATOM 793 CZ ARG A 54 -8.361 5.310 -1.749 1.00 0.00 C ATOM 794 NH1 ARG A 54 -8.209 6.203 -2.717 1.00 0.00 N ATOM 795 NH2 ARG A 54 -9.423 5.373 -0.955 1.00 0.00 N ATOM 0 H ARG A 54 -5.151 1.655 0.545 1.00 0.00 H new ATOM 0 HA ARG A 54 -2.815 3.202 -0.213 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -5.707 4.020 0.267 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -4.474 5.004 -0.495 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -4.295 3.348 -2.341 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -5.533 2.368 -1.580 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -5.863 5.203 -2.636 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -6.525 3.743 -3.345 1.00 0.00 H new ATOM 0 HE ARG A 54 -7.600 3.685 -0.818 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -7.394 6.159 -3.328 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -8.907 6.934 -2.850 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -9.543 4.688 -0.208 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -10.119 6.106 -1.092 1.00 0.00 H new ATOM 809 N ASP A 55 -3.045 3.021 2.701 1.00 0.00 N ATOM 810 CA ASP A 55 -2.737 3.515 4.038 1.00 0.00 C ATOM 811 C ASP A 55 -1.362 3.035 4.491 1.00 0.00 C ATOM 812 O ASP A 55 -0.691 3.698 5.283 1.00 0.00 O ATOM 813 CB ASP A 55 -3.805 3.057 5.033 1.00 0.00 C ATOM 814 CG ASP A 55 -3.762 3.841 6.329 1.00 0.00 C ATOM 815 OD1 ASP A 55 -3.833 5.087 6.272 1.00 0.00 O ATOM 816 OD2 ASP A 55 -3.658 3.210 7.402 1.00 0.00 O ATOM 0 H ASP A 55 -2.930 2.014 2.586 1.00 0.00 H new ATOM 0 HA ASP A 55 -2.728 4.604 4.003 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -4.790 3.164 4.579 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -3.667 1.997 5.248 1.00 0.00 H new ATOM 821 N CYS A 56 -0.949 1.878 3.985 1.00 0.00 N ATOM 822 CA CYS A 56 0.345 1.307 4.338 1.00 0.00 C ATOM 823 C CYS A 56 1.383 1.602 3.259 1.00 0.00 C ATOM 824 O CYS A 56 2.397 0.912 3.153 1.00 0.00 O ATOM 825 CB CYS A 56 0.221 -0.204 4.542 1.00 0.00 C ATOM 826 SG CYS A 56 -0.870 -0.681 5.920 1.00 0.00 S ATOM 0 H CYS A 56 -1.492 1.317 3.329 1.00 0.00 H new ATOM 0 HA CYS A 56 0.674 1.767 5.270 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -0.154 -0.654 3.623 1.00 0.00 H new ATOM 0 HB3 CYS A 56 1.214 -0.619 4.718 1.00 0.00 H new ATOM 0 HG CYS A 56 -1.545 -1.742 5.592 1.00 0.00 H new ATOM 831 N ARG A 57 1.122 2.633 2.461 1.00 0.00 N ATOM 832 CA ARG A 57 2.032 3.019 1.390 1.00 0.00 C ATOM 833 C ARG A 57 2.572 4.428 1.616 1.00 0.00 C ATOM 834 O ARG A 57 2.069 5.167 2.464 1.00 0.00 O ATOM 835 CB ARG A 57 1.322 2.945 0.037 1.00 0.00 C ATOM 836 CG ARG A 57 0.056 3.782 -0.033 1.00 0.00 C ATOM 837 CD ARG A 57 -0.579 3.719 -1.414 1.00 0.00 C ATOM 838 NE ARG A 57 0.240 4.385 -2.423 1.00 0.00 N ATOM 839 CZ ARG A 57 -0.243 4.859 -3.566 1.00 0.00 C ATOM 840 NH1 ARG A 57 -1.534 4.740 -3.843 1.00 0.00 N ATOM 841 NH2 ARG A 57 0.565 5.453 -4.434 1.00 0.00 N ATOM 0 H ARG A 57 0.288 3.215 2.536 1.00 0.00 H new ATOM 0 HA ARG A 57 2.870 2.322 1.392 1.00 0.00 H new ATOM 0 HB2 ARG A 57 2.009 3.275 -0.743 1.00 0.00 H new ATOM 0 HB3 ARG A 57 1.072 1.906 -0.176 1.00 0.00 H new ATOM 0 HG2 ARG A 57 -0.656 3.429 0.713 1.00 0.00 H new ATOM 0 HG3 ARG A 57 0.289 4.818 0.214 1.00 0.00 H new ATOM 0 HD2 ARG A 57 -0.728 2.677 -1.698 1.00 0.00 H new ATOM 0 HD3 ARG A 57 -1.564 4.184 -1.382 1.00 0.00 H new ATOM 0 HE ARG A 57 1.238 4.492 -2.240 1.00 0.00 H new ATOM 0 HH11 ARG A 57 -2.158 4.284 -3.178 1.00 0.00 H new ATOM 0 HH12 ARG A 57 -1.903 5.105 -4.721 1.00 0.00 H new ATOM 0 HH21 ARG A 57 1.559 5.546 -4.224 1.00 0.00 H new ATOM 0 HH22 ARG A 57 0.193 5.816 -5.311 1.00 0.00 H new ATOM 855 N ILE A 58 3.597 4.794 0.854 1.00 0.00 N ATOM 856 CA ILE A 58 4.203 6.114 0.971 1.00 0.00 C ATOM 857 C ILE A 58 4.409 6.748 -0.400 1.00 0.00 C ATOM 858 O ILE A 58 5.076 6.179 -1.264 1.00 0.00 O ATOM 859 CB ILE A 58 5.557 6.048 1.702 1.00 0.00 C ATOM 860 CG1 ILE A 58 5.349 5.699 3.178 1.00 0.00 C ATOM 861 CG2 ILE A 58 6.298 7.370 1.565 1.00 0.00 C ATOM 862 CD1 ILE A 58 5.460 4.219 3.470 1.00 0.00 C ATOM 0 H ILE A 58 4.025 4.194 0.149 1.00 0.00 H new ATOM 0 HA ILE A 58 3.514 6.727 1.552 1.00 0.00 H new ATOM 0 HB ILE A 58 6.162 5.265 1.244 1.00 0.00 H new ATOM 0 HG12 ILE A 58 6.085 6.236 3.777 1.00 0.00 H new ATOM 0 HG13 ILE A 58 4.366 6.050 3.491 1.00 0.00 H new ATOM 0 HG21 ILE A 58 7.253 7.308 2.087 1.00 0.00 H new ATOM 0 HG22 ILE A 58 6.474 7.581 0.510 1.00 0.00 H new ATOM 0 HG23 ILE A 58 5.699 8.170 2.000 1.00 0.00 H new ATOM 0 HD11 ILE A 58 5.302 4.045 4.534 1.00 0.00 H new ATOM 0 HD12 ILE A 58 4.706 3.678 2.898 1.00 0.00 H new ATOM 0 HD13 ILE A 58 6.452 3.866 3.188 1.00 0.00 H new ATOM 874 N GLN A 59 3.833 7.931 -0.591 1.00 0.00 N ATOM 875 CA GLN A 59 3.954 8.643 -1.858 1.00 0.00 C ATOM 876 C GLN A 59 5.363 9.199 -2.036 1.00 0.00 C ATOM 877 O GLN A 59 5.859 9.941 -1.189 1.00 0.00 O ATOM 878 CB GLN A 59 2.932 9.779 -1.928 1.00 0.00 C ATOM 879 CG GLN A 59 1.604 9.365 -2.542 1.00 0.00 C ATOM 880 CD GLN A 59 1.582 9.527 -4.049 1.00 0.00 C ATOM 881 OE1 GLN A 59 1.190 10.573 -4.567 1.00 0.00 O ATOM 882 NE2 GLN A 59 2.004 8.489 -4.762 1.00 0.00 N ATOM 0 H GLN A 59 3.279 8.416 0.115 1.00 0.00 H new ATOM 0 HA GLN A 59 3.757 7.936 -2.664 1.00 0.00 H new ATOM 0 HB2 GLN A 59 2.755 10.160 -0.922 1.00 0.00 H new ATOM 0 HB3 GLN A 59 3.352 10.599 -2.510 1.00 0.00 H new ATOM 0 HG2 GLN A 59 1.400 8.325 -2.289 1.00 0.00 H new ATOM 0 HG3 GLN A 59 0.804 9.962 -2.105 1.00 0.00 H new ATOM 0 HE21 GLN A 59 2.320 7.641 -4.291 1.00 0.00 H new ATOM 0 HE22 GLN A 59 2.012 8.539 -5.781 1.00 0.00 H new ATOM 891 N GLU A 60 6.001 8.836 -3.144 1.00 0.00 N ATOM 892 CA GLU A 60 7.354 9.298 -3.433 1.00 0.00 C ATOM 893 C GLU A 60 7.328 10.511 -4.359 1.00 0.00 C ATOM 894 O GLU A 60 6.358 10.732 -5.082 1.00 0.00 O ATOM 895 CB GLU A 60 8.176 8.175 -4.067 1.00 0.00 C ATOM 896 CG GLU A 60 8.622 7.112 -3.077 1.00 0.00 C ATOM 897 CD GLU A 60 9.933 6.460 -3.472 1.00 0.00 C ATOM 898 OE1 GLU A 60 10.942 7.184 -3.595 1.00 0.00 O ATOM 899 OE2 GLU A 60 9.949 5.225 -3.659 1.00 0.00 O ATOM 0 H GLU A 60 5.603 8.224 -3.856 1.00 0.00 H new ATOM 0 HA GLU A 60 7.819 9.591 -2.492 1.00 0.00 H new ATOM 0 HB2 GLU A 60 7.585 7.703 -4.852 1.00 0.00 H new ATOM 0 HB3 GLU A 60 9.056 8.606 -4.545 1.00 0.00 H new ATOM 0 HG2 GLU A 60 8.727 7.562 -2.090 1.00 0.00 H new ATOM 0 HG3 GLU A 60 7.849 6.347 -2.998 1.00 0.00 H new ATOM 938 N THR A 64 5.793 7.115 -8.052 1.00 0.00 N ATOM 939 CA THR A 64 5.974 5.796 -7.459 1.00 0.00 C ATOM 940 C THR A 64 5.675 5.820 -5.965 1.00 0.00 C ATOM 941 O THR A 64 5.579 6.887 -5.358 1.00 0.00 O ATOM 942 CB THR A 64 7.406 5.274 -7.677 1.00 0.00 C ATOM 943 OG1 THR A 64 8.348 6.149 -7.045 1.00 0.00 O ATOM 944 CG2 THR A 64 7.724 5.165 -9.160 1.00 0.00 C ATOM 0 HA THR A 64 5.272 5.126 -7.956 1.00 0.00 H new ATOM 0 HB THR A 64 7.478 4.281 -7.233 1.00 0.00 H new ATOM 0 HG1 THR A 64 8.054 7.078 -7.152 1.00 0.00 H new ATOM 0 HG21 THR A 64 8.741 4.794 -9.288 1.00 0.00 H new ATOM 0 HG22 THR A 64 7.024 4.476 -9.632 1.00 0.00 H new ATOM 0 HG23 THR A 64 7.635 6.147 -9.624 1.00 0.00 H new ATOM 952 N TRP A 65 5.529 4.638 -5.377 1.00 0.00 N ATOM 953 CA TRP A 65 5.241 4.524 -3.952 1.00 0.00 C ATOM 954 C TRP A 65 5.678 3.165 -3.415 1.00 0.00 C ATOM 955 O TRP A 65 5.867 2.218 -4.178 1.00 0.00 O ATOM 956 CB TRP A 65 3.748 4.731 -3.694 1.00 0.00 C ATOM 957 CG TRP A 65 2.889 3.646 -4.270 1.00 0.00 C ATOM 958 CD1 TRP A 65 2.234 3.669 -5.468 1.00 0.00 C ATOM 959 CD2 TRP A 65 2.591 2.380 -3.671 1.00 0.00 C ATOM 960 NE1 TRP A 65 1.547 2.493 -5.650 1.00 0.00 N ATOM 961 CE2 TRP A 65 1.750 1.686 -4.563 1.00 0.00 C ATOM 962 CE3 TRP A 65 2.954 1.765 -2.470 1.00 0.00 C ATOM 963 CZ2 TRP A 65 1.268 0.409 -4.288 1.00 0.00 C ATOM 964 CZ3 TRP A 65 2.474 0.498 -2.199 1.00 0.00 C ATOM 965 CH2 TRP A 65 1.639 -0.170 -3.105 1.00 0.00 C ATOM 0 H TRP A 65 5.605 3.745 -5.865 1.00 0.00 H new ATOM 0 HA TRP A 65 5.804 5.298 -3.430 1.00 0.00 H new ATOM 0 HB2 TRP A 65 3.577 4.788 -2.619 1.00 0.00 H new ATOM 0 HB3 TRP A 65 3.443 5.689 -4.116 1.00 0.00 H new ATOM 0 HD1 TRP A 65 2.253 4.490 -6.169 1.00 0.00 H new ATOM 0 HE1 TRP A 65 0.978 2.259 -6.463 1.00 0.00 H new ATOM 0 HE3 TRP A 65 3.598 2.271 -1.766 1.00 0.00 H new ATOM 0 HZ2 TRP A 65 0.624 -0.107 -4.984 1.00 0.00 H new ATOM 0 HZ3 TRP A 65 2.747 0.014 -1.273 1.00 0.00 H new ATOM 0 HH2 TRP A 65 1.282 -1.160 -2.865 1.00 0.00 H new ATOM 976 N ARG A 66 5.837 3.077 -2.099 1.00 0.00 N ATOM 977 CA ARG A 66 6.254 1.834 -1.461 1.00 0.00 C ATOM 978 C ARG A 66 5.545 1.645 -0.123 1.00 0.00 C ATOM 979 O ARG A 66 5.005 2.595 0.445 1.00 0.00 O ATOM 980 CB ARG A 66 7.769 1.824 -1.253 1.00 0.00 C ATOM 981 CG ARG A 66 8.552 1.427 -2.494 1.00 0.00 C ATOM 982 CD ARG A 66 10.052 1.492 -2.251 1.00 0.00 C ATOM 983 NE ARG A 66 10.571 2.849 -2.397 1.00 0.00 N ATOM 984 CZ ARG A 66 11.689 3.274 -1.819 1.00 0.00 C ATOM 985 NH1 ARG A 66 12.401 2.452 -1.060 1.00 0.00 N ATOM 986 NH2 ARG A 66 12.097 4.524 -2.000 1.00 0.00 N ATOM 0 H ARG A 66 5.683 3.852 -1.453 1.00 0.00 H new ATOM 0 HA ARG A 66 5.980 1.009 -2.118 1.00 0.00 H new ATOM 0 HB2 ARG A 66 8.090 2.815 -0.933 1.00 0.00 H new ATOM 0 HB3 ARG A 66 8.012 1.134 -0.445 1.00 0.00 H new ATOM 0 HG2 ARG A 66 8.274 0.416 -2.793 1.00 0.00 H new ATOM 0 HG3 ARG A 66 8.287 2.088 -3.319 1.00 0.00 H new ATOM 0 HD2 ARG A 66 10.273 1.125 -1.249 1.00 0.00 H new ATOM 0 HD3 ARG A 66 10.562 0.831 -2.952 1.00 0.00 H new ATOM 0 HE ARG A 66 10.047 3.506 -2.974 1.00 0.00 H new ATOM 0 HH11 ARG A 66 12.091 1.491 -0.919 1.00 0.00 H new ATOM 0 HH12 ARG A 66 13.259 2.781 -0.617 1.00 0.00 H new ATOM 0 HH21 ARG A 66 11.552 5.159 -2.583 1.00 0.00 H new ATOM 0 HH22 ARG A 66 12.956 4.850 -1.556 1.00 0.00 H new ATOM 1000 N CYS A 67 5.550 0.413 0.375 1.00 0.00 N ATOM 1001 CA CYS A 67 4.907 0.098 1.645 1.00 0.00 C ATOM 1002 C CYS A 67 5.697 0.681 2.813 1.00 0.00 C ATOM 1003 O CYS A 67 6.850 1.084 2.659 1.00 0.00 O ATOM 1004 CB CYS A 67 4.773 -1.417 1.811 1.00 0.00 C ATOM 1005 SG CYS A 67 6.359 -2.313 1.771 1.00 0.00 S ATOM 0 H CYS A 67 5.993 -0.384 -0.082 1.00 0.00 H new ATOM 0 HA CYS A 67 3.913 0.545 1.642 1.00 0.00 H new ATOM 0 HB2 CYS A 67 4.274 -1.625 2.757 1.00 0.00 H new ATOM 0 HB3 CYS A 67 4.130 -1.803 1.020 1.00 0.00 H new ATOM 0 HG CYS A 67 7.074 -1.885 0.773 1.00 0.00 H new ATOM 1010 N LYS A 68 5.068 0.722 3.983 1.00 0.00 N ATOM 1011 CA LYS A 68 5.711 1.253 5.179 1.00 0.00 C ATOM 1012 C LYS A 68 7.008 0.509 5.476 1.00 0.00 C ATOM 1013 O LYS A 68 8.003 1.111 5.882 1.00 0.00 O ATOM 1014 CB LYS A 68 4.766 1.151 6.379 1.00 0.00 C ATOM 1015 CG LYS A 68 3.397 1.762 6.129 1.00 0.00 C ATOM 1016 CD LYS A 68 3.470 3.277 6.046 1.00 0.00 C ATOM 1017 CE LYS A 68 3.194 3.923 7.395 1.00 0.00 C ATOM 1018 NZ LYS A 68 4.437 4.078 8.200 1.00 0.00 N ATOM 0 H LYS A 68 4.113 0.394 4.128 1.00 0.00 H new ATOM 0 HA LYS A 68 5.948 2.301 4.998 1.00 0.00 H new ATOM 0 HB2 LYS A 68 4.643 0.101 6.646 1.00 0.00 H new ATOM 0 HB3 LYS A 68 5.225 1.646 7.235 1.00 0.00 H new ATOM 0 HG2 LYS A 68 2.984 1.365 5.201 1.00 0.00 H new ATOM 0 HG3 LYS A 68 2.717 1.473 6.930 1.00 0.00 H new ATOM 0 HD2 LYS A 68 4.457 3.576 5.693 1.00 0.00 H new ATOM 0 HD3 LYS A 68 2.747 3.638 5.314 1.00 0.00 H new ATOM 0 HE2 LYS A 68 2.736 4.900 7.243 1.00 0.00 H new ATOM 0 HE3 LYS A 68 2.476 3.317 7.948 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 4.288 4.800 8.933 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 4.674 3.171 8.650 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 5.218 4.371 7.579 1.00 0.00 H new ATOM 1032 N VAL A 69 6.992 -0.805 5.271 1.00 0.00 N ATOM 1033 CA VAL A 69 8.168 -1.631 5.514 1.00 0.00 C ATOM 1034 C VAL A 69 9.297 -1.277 4.552 1.00 0.00 C ATOM 1035 O VAL A 69 10.473 -1.311 4.917 1.00 0.00 O ATOM 1036 CB VAL A 69 7.840 -3.129 5.374 1.00 0.00 C ATOM 1037 CG1 VAL A 69 9.071 -3.975 5.663 1.00 0.00 C ATOM 1038 CG2 VAL A 69 6.692 -3.511 6.296 1.00 0.00 C ATOM 0 H VAL A 69 6.177 -1.320 4.937 1.00 0.00 H new ATOM 0 HA VAL A 69 8.490 -1.431 6.536 1.00 0.00 H new ATOM 0 HB VAL A 69 7.530 -3.321 4.347 1.00 0.00 H new ATOM 0 HG11 VAL A 69 8.820 -5.031 5.559 1.00 0.00 H new ATOM 0 HG12 VAL A 69 9.862 -3.719 4.958 1.00 0.00 H new ATOM 0 HG13 VAL A 69 9.415 -3.782 6.679 1.00 0.00 H new ATOM 0 HG21 VAL A 69 6.473 -4.573 6.184 1.00 0.00 H new ATOM 0 HG22 VAL A 69 6.971 -3.305 7.329 1.00 0.00 H new ATOM 0 HG23 VAL A 69 5.808 -2.929 6.036 1.00 0.00 H new ATOM 1048 N CYS A 70 8.933 -0.937 3.320 1.00 0.00 N ATOM 1049 CA CYS A 70 9.914 -0.576 2.304 1.00 0.00 C ATOM 1050 C CYS A 70 10.373 0.868 2.480 1.00 0.00 C ATOM 1051 O CYS A 70 11.544 1.129 2.757 1.00 0.00 O ATOM 1052 CB CYS A 70 9.324 -0.768 0.905 1.00 0.00 C ATOM 1053 SG CYS A 70 9.343 -2.494 0.321 1.00 0.00 S ATOM 0 H CYS A 70 7.965 -0.904 3.001 1.00 0.00 H new ATOM 0 HA CYS A 70 10.778 -1.230 2.420 1.00 0.00 H new ATOM 0 HB2 CYS A 70 8.296 -0.406 0.903 1.00 0.00 H new ATOM 0 HB3 CYS A 70 9.880 -0.151 0.200 1.00 0.00 H new ATOM 0 HG CYS A 70 8.319 -3.129 0.810 1.00 0.00 H new ATOM 1058 N SER A 71 9.443 1.803 2.318 1.00 0.00 N ATOM 1059 CA SER A 71 9.752 3.222 2.456 1.00 0.00 C ATOM 1060 C SER A 71 10.301 3.526 3.846 1.00 0.00 C ATOM 1061 O SER A 71 11.256 4.286 3.996 1.00 0.00 O ATOM 1062 CB SER A 71 8.504 4.066 2.192 1.00 0.00 C ATOM 1063 OG SER A 71 8.847 5.415 1.926 1.00 0.00 O ATOM 0 H SER A 71 8.469 1.604 2.091 1.00 0.00 H new ATOM 0 HA SER A 71 10.515 3.475 1.720 1.00 0.00 H new ATOM 0 HB2 SER A 71 7.955 3.654 1.346 1.00 0.00 H new ATOM 0 HB3 SER A 71 7.841 4.020 3.056 1.00 0.00 H new ATOM 0 HG SER A 71 8.399 5.711 1.106 1.00 0.00 H new