USER MOD reduce.3.24.130724 H: found=0, std=0, add=446, rem=0, adj=22 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 45 CYS SG : rot 141:sc= 0.742 USER MOD Set 1.2: A 47 ASN : amide:sc= -0.876 K(o=0.84,f=-1.2!) USER MOD Set 1.3: A 48 CYS SG : rot -52:sc= 0.754 USER MOD Set 1.4: A 73 CYS SG : rot -126:sc= 0.283 USER MOD Set 1.5: A 76 CYS SG : rot 93:sc= -0.0636 USER MOD Set 2.1: A 29 CYS SG : rot -80:sc= 0.42 USER MOD Set 2.2: A 31 GLN :FLIP amide:sc= -0.554 F(o=-0.26,f=0.45) USER MOD Set 2.3: A 32 CYS SG : rot -135:sc= -0.503 USER MOD Set 2.4: A 53 CYS SG : rot -40:sc= 0.78 USER MOD Set 2.5: A 55 THR OG1 : rot 87:sc= 0.291 USER MOD Set 2.6: A 56 CYS SG : rot 150:sc= 0.0179 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0.0664 USER MOD Single : A 28 HIS : no HD1:sc= -0.943 K(o=-0.94,f=-4.6!) 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+ -123:sc= -0.121 (180deg=-0.728) USER MOD Single : A 43 HIS :FLIP no HD1:sc= -0.133 F(o=-0.81,f=-0.13) USER MOD Single : A 44 HIS : no HD1:sc= -1.33 K(o=-1.3,f=-2) USER MOD Single : A 50 HIS : no HD1:sc= -0.0288 K(o=-0.029,f=-0.86) USER MOD Single : A 54 ASN : amide:sc=-0.00266 K(o=-0.0027,f=-1.7!) USER MOD Single : A 57 SER OG : rot -72:sc= 1.28 USER MOD Single : A 58 SER OG : rot -52:sc= 0.908 USER MOD Single : A 59 ASN :FLIP amide:sc= -0.875 F(o=-1.6,f=-0.88) 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= -2.67! C(o=-2.7!,f=-2.5!) USER MOD Single : A 78 THR OG1 : rot 84:sc= 0.384 USER MOD Single : A 82 GLN : amide:sc= 0 X(o=0,f=-0.018) USER MOD ----------------------------------------------------------------- ATOM 358 N ALA A 26 1.969 12.780 8.333 1.00 0.00 N ATOM 359 CA ALA A 26 2.361 11.488 8.884 1.00 0.00 C ATOM 360 C ALA A 26 3.878 11.342 8.917 1.00 0.00 C ATOM 361 O ALA A 26 4.546 11.442 7.887 1.00 0.00 O ATOM 362 CB ALA A 26 1.738 10.359 8.075 1.00 0.00 C ATOM 0 HA ALA A 26 1.995 11.432 9.909 1.00 0.00 H new ATOM 0 HB1 ALA A 26 2.039 9.400 8.497 1.00 0.00 H new ATOM 0 HB2 ALA A 26 0.652 10.445 8.107 1.00 0.00 H new ATOM 0 HB3 ALA A 26 2.077 10.423 7.041 1.00 0.00 H new ATOM 368 N THR A 27 4.419 11.107 10.109 1.00 0.00 N ATOM 369 CA THR A 27 5.858 10.950 10.277 1.00 0.00 C ATOM 370 C THR A 27 6.331 9.604 9.738 1.00 0.00 C ATOM 371 O THR A 27 7.167 9.545 8.836 1.00 0.00 O ATOM 372 CB THR A 27 6.267 11.069 11.757 1.00 0.00 C ATOM 373 OG1 THR A 27 5.210 10.594 12.598 1.00 0.00 O ATOM 374 CG2 THR A 27 6.595 12.511 12.113 1.00 0.00 C ATOM 0 H THR A 27 3.882 11.021 10.972 1.00 0.00 H new ATOM 0 HA THR A 27 6.331 11.752 9.711 1.00 0.00 H new ATOM 0 HB THR A 27 7.157 10.460 11.915 1.00 0.00 H new ATOM 0 HG1 THR A 27 5.479 10.672 13.537 1.00 0.00 H new ATOM 0 HG21 THR A 27 6.881 12.570 13.163 1.00 0.00 H new ATOM 0 HG22 THR A 27 7.420 12.861 11.492 1.00 0.00 H new ATOM 0 HG23 THR A 27 5.720 13.137 11.940 1.00 0.00 H new ATOM 382 N HIS A 28 5.791 8.526 10.296 1.00 0.00 N ATOM 383 CA HIS A 28 6.158 7.180 9.870 1.00 0.00 C ATOM 384 C HIS A 28 4.915 6.328 9.632 1.00 0.00 C ATOM 385 O HIS A 28 3.830 6.644 10.120 1.00 0.00 O ATOM 386 CB HIS A 28 7.052 6.516 10.917 1.00 0.00 C ATOM 387 CG HIS A 28 8.434 7.090 10.975 1.00 0.00 C ATOM 388 ND1 HIS A 28 8.688 8.412 11.272 1.00 0.00 N ATOM 389 CD2 HIS A 28 9.642 6.513 10.773 1.00 0.00 C ATOM 390 CE1 HIS A 28 9.992 8.624 11.249 1.00 0.00 C ATOM 391 NE2 HIS A 28 10.594 7.487 10.949 1.00 0.00 N ATOM 0 H HIS A 28 5.098 8.558 11.044 1.00 0.00 H new ATOM 0 HA HIS A 28 6.708 7.260 8.932 1.00 0.00 H new ATOM 0 HB2 HIS A 28 6.585 6.615 11.897 1.00 0.00 H new ATOM 0 HB3 HIS A 28 7.119 5.450 10.702 1.00 0.00 H new ATOM 0 HD2 HIS A 28 9.823 5.479 10.520 1.00 0.00 H new ATOM 0 HE1 HIS A 28 10.482 9.567 11.443 1.00 0.00 H new ATOM 0 HE2 HIS A 28 11.602 7.354 10.862 1.00 0.00 H new ATOM 399 N CYS A 29 5.080 5.246 8.878 1.00 0.00 N ATOM 400 CA CYS A 29 3.972 4.349 8.573 1.00 0.00 C ATOM 401 C CYS A 29 3.311 3.847 9.854 1.00 0.00 C ATOM 402 O CYS A 29 3.975 3.651 10.872 1.00 0.00 O ATOM 403 CB CYS A 29 4.463 3.163 7.741 1.00 0.00 C ATOM 404 SG CYS A 29 3.188 2.431 6.665 1.00 0.00 S ATOM 0 H CYS A 29 5.971 4.969 8.467 1.00 0.00 H new ATOM 0 HA CYS A 29 3.233 4.907 7.998 1.00 0.00 H new ATOM 0 HB2 CYS A 29 5.301 3.488 7.124 1.00 0.00 H new ATOM 0 HB3 CYS A 29 4.842 2.393 8.413 1.00 0.00 H new ATOM 0 HG CYS A 29 2.428 1.644 7.367 1.00 0.00 H new ATOM 409 N ARG A 30 2.000 3.640 9.795 1.00 0.00 N ATOM 410 CA ARG A 30 1.249 3.162 10.949 1.00 0.00 C ATOM 411 C ARG A 30 1.094 1.644 10.906 1.00 0.00 C ATOM 412 O ARG A 30 0.192 1.085 11.529 1.00 0.00 O ATOM 413 CB ARG A 30 -0.129 3.824 10.998 1.00 0.00 C ATOM 414 CG ARG A 30 -0.160 5.108 11.811 1.00 0.00 C ATOM 415 CD ARG A 30 -0.854 4.903 13.149 1.00 0.00 C ATOM 416 NE ARG A 30 -1.257 6.169 13.755 1.00 0.00 N ATOM 417 CZ ARG A 30 -2.232 6.935 13.278 1.00 0.00 C ATOM 418 NH1 ARG A 30 -2.901 6.564 12.195 1.00 0.00 N ATOM 419 NH2 ARG A 30 -2.541 8.073 13.886 1.00 0.00 N ATOM 0 H ARG A 30 1.436 3.796 8.960 1.00 0.00 H new ATOM 0 HA ARG A 30 1.805 3.429 11.848 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -0.455 4.040 9.981 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -0.846 3.120 11.420 1.00 0.00 H new ATOM 0 HG2 ARG A 30 0.858 5.459 11.978 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -0.676 5.885 11.247 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -1.732 4.272 13.009 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -0.185 4.373 13.827 1.00 0.00 H new ATOM 0 HE ARG A 30 -0.763 6.482 14.590 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -2.667 5.689 11.726 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -3.649 7.154 11.831 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -2.030 8.361 14.720 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -3.290 8.660 13.519 1.00 0.00 H new ATOM 433 N GLN A 31 1.980 0.985 10.167 1.00 0.00 N ATOM 434 CA GLN A 31 1.941 -0.467 10.042 1.00 0.00 C ATOM 435 C GLN A 31 3.347 -1.056 10.091 1.00 0.00 C ATOM 436 O GLN A 31 3.720 -1.721 11.059 1.00 0.00 O ATOM 437 CB GLN A 31 1.252 -0.870 8.737 1.00 0.00 C ATOM 438 CG GLN A 31 0.962 -2.359 8.637 1.00 0.00 C ATOM 439 CD GLN A 31 1.087 -2.883 7.220 1.00 0.00 C ATOM 440 OE1 GLN A 31 0.251 -2.373 6.323 1.00 0.00 O flip ATOM 441 NE2 GLN A 31 1.926 -3.738 6.934 1.00 0.00 N flip ATOM 0 H GLN A 31 2.734 1.433 9.646 1.00 0.00 H new ATOM 0 HA GLN A 31 1.371 -0.863 10.883 1.00 0.00 H new ATOM 0 HB2 GLN A 31 0.316 -0.319 8.645 1.00 0.00 H new ATOM 0 HB3 GLN A 31 1.881 -0.573 7.897 1.00 0.00 H new ATOM 0 HG2 GLN A 31 1.650 -2.904 9.284 1.00 0.00 H new ATOM 0 HG3 GLN A 31 -0.045 -2.555 9.005 1.00 0.00 H new ATOM 0 HE21 GLN A 31 2.549 -4.103 7.655 1.00 0.00 H new ATOM 0 HE22 GLN A 31 1.998 -4.081 5.976 1.00 0.00 H new ATOM 450 N CYS A 32 4.124 -0.808 9.042 1.00 0.00 N ATOM 451 CA CYS A 32 5.489 -1.314 8.964 1.00 0.00 C ATOM 452 C CYS A 32 6.415 -0.526 9.886 1.00 0.00 C ATOM 453 O CYS A 32 7.444 -1.034 10.330 1.00 0.00 O ATOM 454 CB CYS A 32 6.001 -1.240 7.524 1.00 0.00 C ATOM 455 SG CYS A 32 6.352 0.451 6.946 1.00 0.00 S ATOM 0 H CYS A 32 3.831 -0.259 8.234 1.00 0.00 H new ATOM 0 HA CYS A 32 5.483 -2.355 9.287 1.00 0.00 H new ATOM 0 HB2 CYS A 32 6.910 -1.837 7.442 1.00 0.00 H new ATOM 0 HB3 CYS A 32 5.262 -1.692 6.863 1.00 0.00 H new ATOM 0 HG CYS A 32 5.872 0.609 5.748 1.00 0.00 H new ATOM 460 N GLU A 33 6.040 0.718 10.169 1.00 0.00 N ATOM 461 CA GLU A 33 6.837 1.576 11.038 1.00 0.00 C ATOM 462 C GLU A 33 8.207 1.850 10.424 1.00 0.00 C ATOM 463 O GLU A 33 9.240 1.619 11.053 1.00 0.00 O ATOM 464 CB GLU A 33 7.003 0.932 12.416 1.00 0.00 C ATOM 465 CG GLU A 33 7.201 1.937 13.538 1.00 0.00 C ATOM 466 CD GLU A 33 7.053 1.313 14.912 1.00 0.00 C ATOM 467 OE1 GLU A 33 7.847 0.406 15.240 1.00 0.00 O ATOM 468 OE2 GLU A 33 6.145 1.732 15.659 1.00 0.00 O ATOM 0 H GLU A 33 5.190 1.153 9.810 1.00 0.00 H new ATOM 0 HA GLU A 33 6.312 2.524 11.150 1.00 0.00 H new ATOM 0 HB2 GLU A 33 6.123 0.327 12.633 1.00 0.00 H new ATOM 0 HB3 GLU A 33 7.857 0.255 12.391 1.00 0.00 H new ATOM 0 HG2 GLU A 33 8.192 2.383 13.450 1.00 0.00 H new ATOM 0 HG3 GLU A 33 6.477 2.744 13.430 1.00 0.00 H new ATOM 475 N LYS A 34 8.207 2.343 9.190 1.00 0.00 N ATOM 476 CA LYS A 34 9.448 2.649 8.489 1.00 0.00 C ATOM 477 C LYS A 34 9.407 4.056 7.899 1.00 0.00 C ATOM 478 O LYS A 34 8.427 4.443 7.264 1.00 0.00 O ATOM 479 CB LYS A 34 9.697 1.626 7.378 1.00 0.00 C ATOM 480 CG LYS A 34 9.833 0.201 7.883 1.00 0.00 C ATOM 481 CD LYS A 34 10.564 -0.678 6.883 1.00 0.00 C ATOM 482 CE LYS A 34 9.859 -2.012 6.692 1.00 0.00 C ATOM 483 NZ LYS A 34 10.569 -2.880 5.712 1.00 0.00 N ATOM 0 H LYS A 34 7.361 2.539 8.655 1.00 0.00 H new ATOM 0 HA LYS A 34 10.264 2.599 9.210 1.00 0.00 H new ATOM 0 HB2 LYS A 34 8.876 1.672 6.662 1.00 0.00 H new ATOM 0 HB3 LYS A 34 10.604 1.900 6.840 1.00 0.00 H new ATOM 0 HG2 LYS A 34 10.371 0.200 8.831 1.00 0.00 H new ATOM 0 HG3 LYS A 34 8.844 -0.213 8.077 1.00 0.00 H new ATOM 0 HD2 LYS A 34 10.633 -0.162 5.926 1.00 0.00 H new ATOM 0 HD3 LYS A 34 11.584 -0.850 7.226 1.00 0.00 H new ATOM 0 HE2 LYS A 34 9.791 -2.527 7.650 1.00 0.00 H new ATOM 0 HE3 LYS A 34 8.839 -1.838 6.350 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 10.057 -3.779 5.610 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 10.612 -2.400 4.790 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 11.534 -3.068 6.050 1.00 0.00 H new ATOM 497 N GLU A 35 10.478 4.814 8.113 1.00 0.00 N ATOM 498 CA GLU A 35 10.563 6.177 7.601 1.00 0.00 C ATOM 499 C GLU A 35 10.291 6.212 6.100 1.00 0.00 C ATOM 500 O GLU A 35 10.951 5.524 5.322 1.00 0.00 O ATOM 501 CB GLU A 35 11.942 6.771 7.895 1.00 0.00 C ATOM 502 CG GLU A 35 11.969 8.289 7.867 1.00 0.00 C ATOM 503 CD GLU A 35 13.204 8.839 7.180 1.00 0.00 C ATOM 504 OE1 GLU A 35 13.373 8.581 5.970 1.00 0.00 O ATOM 505 OE2 GLU A 35 14.002 9.525 7.852 1.00 0.00 O ATOM 0 H GLU A 35 11.298 4.508 8.637 1.00 0.00 H new ATOM 0 HA GLU A 35 9.803 6.775 8.104 1.00 0.00 H new ATOM 0 HB2 GLU A 35 12.275 6.428 8.875 1.00 0.00 H new ATOM 0 HB3 GLU A 35 12.656 6.390 7.165 1.00 0.00 H new ATOM 0 HG2 GLU A 35 11.079 8.655 7.354 1.00 0.00 H new ATOM 0 HG3 GLU A 35 11.927 8.668 8.888 1.00 0.00 H new ATOM 512 N PHE A 36 9.314 7.020 5.701 1.00 0.00 N ATOM 513 CA PHE A 36 8.952 7.145 4.294 1.00 0.00 C ATOM 514 C PHE A 36 10.125 7.678 3.476 1.00 0.00 C ATOM 515 O PHE A 36 11.007 8.355 4.004 1.00 0.00 O ATOM 516 CB PHE A 36 7.744 8.070 4.136 1.00 0.00 C ATOM 517 CG PHE A 36 6.494 7.538 4.777 1.00 0.00 C ATOM 518 CD1 PHE A 36 5.828 6.452 4.232 1.00 0.00 C ATOM 519 CD2 PHE A 36 5.986 8.123 5.926 1.00 0.00 C ATOM 520 CE1 PHE A 36 4.677 5.962 4.820 1.00 0.00 C ATOM 521 CE2 PHE A 36 4.836 7.637 6.518 1.00 0.00 C ATOM 522 CZ PHE A 36 4.181 6.554 5.965 1.00 0.00 C ATOM 0 H PHE A 36 8.759 7.598 6.332 1.00 0.00 H new ATOM 0 HA PHE A 36 8.693 6.154 3.922 1.00 0.00 H new ATOM 0 HB2 PHE A 36 7.981 9.041 4.571 1.00 0.00 H new ATOM 0 HB3 PHE A 36 7.557 8.233 3.074 1.00 0.00 H new ATOM 0 HD1 PHE A 36 6.212 5.983 3.338 1.00 0.00 H new ATOM 0 HD2 PHE A 36 6.495 8.969 6.364 1.00 0.00 H new ATOM 0 HE1 PHE A 36 4.166 5.116 4.384 1.00 0.00 H new ATOM 0 HE2 PHE A 36 4.450 8.103 7.412 1.00 0.00 H new ATOM 0 HZ PHE A 36 3.283 6.171 6.427 1.00 0.00 H new ATOM 532 N SER A 37 10.128 7.366 2.184 1.00 0.00 N ATOM 533 CA SER A 37 11.194 7.809 1.293 1.00 0.00 C ATOM 534 C SER A 37 10.623 8.318 -0.027 1.00 0.00 C ATOM 535 O SER A 37 9.428 8.185 -0.290 1.00 0.00 O ATOM 536 CB SER A 37 12.176 6.666 1.030 1.00 0.00 C ATOM 537 OG SER A 37 12.067 5.661 2.024 1.00 0.00 O ATOM 0 H SER A 37 9.404 6.808 1.731 1.00 0.00 H new ATOM 0 HA SER A 37 11.723 8.628 1.780 1.00 0.00 H new ATOM 0 HB2 SER A 37 11.981 6.234 0.048 1.00 0.00 H new ATOM 0 HB3 SER A 37 13.194 7.054 1.011 1.00 0.00 H new ATOM 0 HG SER A 37 12.704 4.941 1.832 1.00 0.00 H new ATOM 543 N ILE A 38 11.486 8.901 -0.852 1.00 0.00 N ATOM 544 CA ILE A 38 11.069 9.429 -2.145 1.00 0.00 C ATOM 545 C ILE A 38 10.441 8.339 -3.007 1.00 0.00 C ATOM 546 O ILE A 38 9.336 8.502 -3.525 1.00 0.00 O ATOM 547 CB ILE A 38 12.253 10.052 -2.907 1.00 0.00 C ATOM 548 CG1 ILE A 38 13.018 11.020 -2.002 1.00 0.00 C ATOM 549 CG2 ILE A 38 11.761 10.765 -4.158 1.00 0.00 C ATOM 550 CD1 ILE A 38 14.343 10.475 -1.518 1.00 0.00 C ATOM 0 H ILE A 38 12.478 9.020 -0.648 1.00 0.00 H new ATOM 0 HA ILE A 38 10.328 10.203 -1.946 1.00 0.00 H new ATOM 0 HB ILE A 38 12.931 9.254 -3.210 1.00 0.00 H new ATOM 0 HG12 ILE A 38 13.193 11.950 -2.543 1.00 0.00 H new ATOM 0 HG13 ILE A 38 12.398 11.265 -1.139 1.00 0.00 H new ATOM 0 HG21 ILE A 38 12.609 11.200 -4.686 1.00 0.00 H new ATOM 0 HG22 ILE A 38 11.256 10.051 -4.809 1.00 0.00 H new ATOM 0 HG23 ILE A 38 11.065 11.555 -3.876 1.00 0.00 H new ATOM 0 HD11 ILE A 38 14.830 11.214 -0.882 1.00 0.00 H new ATOM 0 HD12 ILE A 38 14.174 9.561 -0.949 1.00 0.00 H new ATOM 0 HD13 ILE A 38 14.981 10.256 -2.374 1.00 0.00 H new ATOM 562 N SER A 39 11.152 7.225 -3.155 1.00 0.00 N ATOM 563 CA SER A 39 10.666 6.108 -3.955 1.00 0.00 C ATOM 564 C SER A 39 9.560 5.355 -3.222 1.00 0.00 C ATOM 565 O SER A 39 8.629 4.838 -3.841 1.00 0.00 O ATOM 566 CB SER A 39 11.814 5.154 -4.289 1.00 0.00 C ATOM 567 OG SER A 39 11.488 4.331 -5.396 1.00 0.00 O ATOM 0 H SER A 39 12.067 7.073 -2.731 1.00 0.00 H new ATOM 0 HA SER A 39 10.256 6.509 -4.882 1.00 0.00 H new ATOM 0 HB2 SER A 39 12.714 5.727 -4.511 1.00 0.00 H new ATOM 0 HB3 SER A 39 12.038 4.532 -3.423 1.00 0.00 H new ATOM 0 HG SER A 39 12.239 3.732 -5.590 1.00 0.00 H new ATOM 573 N ARG A 40 9.670 5.296 -1.899 1.00 0.00 N ATOM 574 CA ARG A 40 8.681 4.605 -1.080 1.00 0.00 C ATOM 575 C ARG A 40 7.663 5.589 -0.512 1.00 0.00 C ATOM 576 O ARG A 40 7.272 5.490 0.651 1.00 0.00 O ATOM 577 CB ARG A 40 9.369 3.851 0.060 1.00 0.00 C ATOM 578 CG ARG A 40 8.589 2.641 0.548 1.00 0.00 C ATOM 579 CD ARG A 40 9.498 1.440 0.757 1.00 0.00 C ATOM 580 NE ARG A 40 9.374 0.465 -0.324 1.00 0.00 N ATOM 581 CZ ARG A 40 10.003 -0.705 -0.334 1.00 0.00 C ATOM 582 NH1 ARG A 40 10.796 -1.044 0.673 1.00 0.00 N ATOM 583 NH2 ARG A 40 9.838 -1.539 -1.353 1.00 0.00 N ATOM 0 H ARG A 40 10.434 5.718 -1.371 1.00 0.00 H new ATOM 0 HA ARG A 40 8.156 3.891 -1.714 1.00 0.00 H new ATOM 0 HB2 ARG A 40 10.355 3.527 -0.273 1.00 0.00 H new ATOM 0 HB3 ARG A 40 9.523 4.534 0.895 1.00 0.00 H new ATOM 0 HG2 ARG A 40 8.085 2.885 1.483 1.00 0.00 H new ATOM 0 HG3 ARG A 40 7.814 2.390 -0.176 1.00 0.00 H new ATOM 0 HD2 ARG A 40 10.533 1.776 0.825 1.00 0.00 H new ATOM 0 HD3 ARG A 40 9.255 0.962 1.706 1.00 0.00 H new ATOM 0 HE ARG A 40 8.772 0.695 -1.114 1.00 0.00 H new ATOM 0 HH11 ARG A 40 10.924 -0.406 1.458 1.00 0.00 H new ATOM 0 HH12 ARG A 40 11.278 -1.943 0.663 1.00 0.00 H new ATOM 0 HH21 ARG A 40 9.228 -1.282 -2.129 1.00 0.00 H new ATOM 0 HH22 ARG A 40 10.321 -2.437 -1.360 1.00 0.00 H new ATOM 597 N ARG A 41 7.237 6.536 -1.341 1.00 0.00 N ATOM 598 CA ARG A 41 6.266 7.539 -0.921 1.00 0.00 C ATOM 599 C ARG A 41 5.035 6.879 -0.305 1.00 0.00 C ATOM 600 O ARG A 41 4.848 5.667 -0.413 1.00 0.00 O ATOM 601 CB ARG A 41 5.850 8.407 -2.110 1.00 0.00 C ATOM 602 CG ARG A 41 6.721 9.638 -2.299 1.00 0.00 C ATOM 603 CD ARG A 41 6.652 10.156 -3.727 1.00 0.00 C ATOM 604 NE ARG A 41 5.274 10.331 -4.180 1.00 0.00 N ATOM 605 CZ ARG A 41 4.527 11.384 -3.870 1.00 0.00 C ATOM 606 NH1 ARG A 41 5.021 12.352 -3.111 1.00 0.00 N ATOM 607 NH2 ARG A 41 3.282 11.471 -4.321 1.00 0.00 N ATOM 0 H ARG A 41 7.549 6.630 -2.308 1.00 0.00 H new ATOM 0 HA ARG A 41 6.736 8.170 -0.166 1.00 0.00 H new ATOM 0 HB2 ARG A 41 5.884 7.805 -3.018 1.00 0.00 H new ATOM 0 HB3 ARG A 41 4.815 8.722 -1.975 1.00 0.00 H new ATOM 0 HG2 ARG A 41 6.401 10.421 -1.611 1.00 0.00 H new ATOM 0 HG3 ARG A 41 7.754 9.396 -2.048 1.00 0.00 H new ATOM 0 HD2 ARG A 41 7.179 11.108 -3.793 1.00 0.00 H new ATOM 0 HD3 ARG A 41 7.166 9.460 -4.390 1.00 0.00 H new ATOM 0 HE ARG A 41 4.863 9.604 -4.766 1.00 0.00 H new ATOM 0 HH11 ARG A 41 5.978 12.289 -2.763 1.00 0.00 H new ATOM 0 HH12 ARG A 41 4.444 13.160 -2.875 1.00 0.00 H new ATOM 0 HH21 ARG A 41 2.898 10.729 -4.906 1.00 0.00 H new ATOM 0 HH22 ARG A 41 2.709 12.280 -4.083 1.00 0.00 H new ATOM 621 N LYS A 42 4.200 7.685 0.343 1.00 0.00 N ATOM 622 CA LYS A 42 2.987 7.181 0.976 1.00 0.00 C ATOM 623 C LYS A 42 1.758 7.505 0.133 1.00 0.00 C ATOM 624 O LYS A 42 1.821 8.322 -0.786 1.00 0.00 O ATOM 625 CB LYS A 42 2.832 7.781 2.375 1.00 0.00 C ATOM 626 CG LYS A 42 2.715 9.295 2.379 1.00 0.00 C ATOM 627 CD LYS A 42 3.430 9.907 3.572 1.00 0.00 C ATOM 628 CE LYS A 42 3.933 11.308 3.261 1.00 0.00 C ATOM 629 NZ LYS A 42 4.936 11.307 2.160 1.00 0.00 N ATOM 0 H LYS A 42 4.341 8.690 0.443 1.00 0.00 H new ATOM 0 HA LYS A 42 3.073 6.098 1.059 1.00 0.00 H new ATOM 0 HB2 LYS A 42 1.947 7.356 2.847 1.00 0.00 H new ATOM 0 HB3 LYS A 42 3.689 7.490 2.983 1.00 0.00 H new ATOM 0 HG2 LYS A 42 3.136 9.696 1.457 1.00 0.00 H new ATOM 0 HG3 LYS A 42 1.663 9.579 2.399 1.00 0.00 H new ATOM 0 HD2 LYS A 42 2.752 9.944 4.425 1.00 0.00 H new ATOM 0 HD3 LYS A 42 4.269 9.273 3.859 1.00 0.00 H new ATOM 0 HE2 LYS A 42 3.091 11.943 2.984 1.00 0.00 H new ATOM 0 HE3 LYS A 42 4.378 11.741 4.157 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 5.819 11.742 2.495 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 5.124 10.328 1.862 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 4.567 11.850 1.353 1.00 0.00 H new ATOM 643 N HIS A 43 0.641 6.859 0.452 1.00 0.00 N ATOM 644 CA HIS A 43 -0.604 7.081 -0.276 1.00 0.00 C ATOM 645 C HIS A 43 -1.792 7.123 0.680 1.00 0.00 C ATOM 646 O HIS A 43 -1.690 6.702 1.833 1.00 0.00 O ATOM 647 CB HIS A 43 -0.812 5.982 -1.318 1.00 0.00 C ATOM 648 CG HIS A 43 0.150 6.053 -2.464 1.00 0.00 C ATOM 649 ND1 HIS A 43 1.484 5.828 -2.515 1.00 0.00 N flip ATOM 650 CD2 HIS A 43 -0.230 6.392 -3.746 1.00 0.00 C flip ATOM 651 CE1 HIS A 43 1.881 6.032 -3.814 1.00 0.00 C flip ATOM 652 NE2 HIS A 43 0.828 6.370 -4.536 1.00 0.00 N flip ATOM 0 H HIS A 43 0.572 6.178 1.209 1.00 0.00 H new ATOM 0 HA HIS A 43 -0.534 8.044 -0.783 1.00 0.00 H new ATOM 0 HB2 HIS A 43 -0.716 5.010 -0.833 1.00 0.00 H new ATOM 0 HB3 HIS A 43 -1.829 6.046 -1.704 1.00 0.00 H new ATOM 0 HD2 HIS A 43 -1.235 6.637 -4.055 1.00 0.00 H new ATOM 0 HE1 HIS A 43 2.890 5.932 -4.185 1.00 0.00 H new ATOM 0 HE2 HIS A 43 0.831 6.579 -5.534 1.00 0.00 H new ATOM 660 N HIS A 44 -2.919 7.635 0.195 1.00 0.00 N ATOM 661 CA HIS A 44 -4.126 7.732 1.007 1.00 0.00 C ATOM 662 C HIS A 44 -5.096 6.602 0.675 1.00 0.00 C ATOM 663 O HIS A 44 -5.449 6.393 -0.486 1.00 0.00 O ATOM 664 CB HIS A 44 -4.806 9.084 0.787 1.00 0.00 C ATOM 665 CG HIS A 44 -4.664 10.021 1.946 1.00 0.00 C ATOM 666 ND1 HIS A 44 -4.502 11.383 1.798 1.00 0.00 N ATOM 667 CD2 HIS A 44 -4.662 9.787 3.279 1.00 0.00 C ATOM 668 CE1 HIS A 44 -4.405 11.945 2.990 1.00 0.00 C ATOM 669 NE2 HIS A 44 -4.499 10.998 3.906 1.00 0.00 N ATOM 0 H HIS A 44 -3.021 7.989 -0.756 1.00 0.00 H new ATOM 0 HA HIS A 44 -3.838 7.644 2.055 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -4.385 9.553 -0.102 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -5.866 8.921 0.590 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -4.769 8.826 3.760 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -4.272 12.999 3.183 1.00 0.00 H new ATOM 0 HE2 HIS A 44 -4.457 11.143 4.915 1.00 0.00 H new ATOM 677 N CYS A 45 -5.524 5.875 1.703 1.00 0.00 N ATOM 678 CA CYS A 45 -6.451 4.765 1.522 1.00 0.00 C ATOM 679 C CYS A 45 -7.839 5.273 1.140 1.00 0.00 C ATOM 680 O CYS A 45 -8.250 6.357 1.555 1.00 0.00 O ATOM 681 CB CYS A 45 -6.535 3.930 2.800 1.00 0.00 C ATOM 682 SG CYS A 45 -7.280 2.284 2.566 1.00 0.00 S ATOM 0 H CYS A 45 -5.243 6.036 2.670 1.00 0.00 H new ATOM 0 HA CYS A 45 -6.077 4.139 0.712 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -5.532 3.808 3.208 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -7.116 4.478 3.542 1.00 0.00 H new ATOM 0 HG CYS A 45 -6.648 1.414 3.296 1.00 0.00 H new ATOM 687 N ARG A 46 -8.556 4.482 0.349 1.00 0.00 N ATOM 688 CA ARG A 46 -9.896 4.851 -0.089 1.00 0.00 C ATOM 689 C ARG A 46 -10.957 4.145 0.751 1.00 0.00 C ATOM 690 O ARG A 46 -12.112 4.034 0.345 1.00 0.00 O ATOM 691 CB ARG A 46 -10.087 4.504 -1.566 1.00 0.00 C ATOM 692 CG ARG A 46 -9.426 5.491 -2.514 1.00 0.00 C ATOM 693 CD ARG A 46 -7.971 5.130 -2.769 1.00 0.00 C ATOM 694 NE ARG A 46 -7.337 6.045 -3.714 1.00 0.00 N ATOM 695 CZ ARG A 46 -6.222 5.761 -4.377 1.00 0.00 C ATOM 696 NH1 ARG A 46 -5.621 4.592 -4.201 1.00 0.00 N ATOM 697 NH2 ARG A 46 -5.705 6.647 -5.220 1.00 0.00 N ATOM 0 H ARG A 46 -8.231 3.581 -0.002 1.00 0.00 H new ATOM 0 HA ARG A 46 -10.010 5.927 0.042 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -9.683 3.509 -1.752 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -11.154 4.461 -1.785 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -9.969 5.508 -3.459 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -9.485 6.495 -2.094 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -7.423 5.145 -1.827 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -7.912 4.112 -3.155 1.00 0.00 H new ATOM 0 HE ARG A 46 -7.775 6.952 -3.874 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -6.015 3.908 -3.555 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -4.765 4.377 -4.712 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -6.164 7.547 -5.359 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -4.849 6.428 -5.729 1.00 0.00 H new ATOM 711 N ASN A 47 -10.553 3.668 1.925 1.00 0.00 N ATOM 712 CA ASN A 47 -11.468 2.971 2.822 1.00 0.00 C ATOM 713 C ASN A 47 -11.356 3.515 4.243 1.00 0.00 C ATOM 714 O ASN A 47 -12.245 4.220 4.722 1.00 0.00 O ATOM 715 CB ASN A 47 -11.178 1.469 2.814 1.00 0.00 C ATOM 716 CG ASN A 47 -12.124 0.693 3.710 1.00 0.00 C ATOM 717 OD1 ASN A 47 -13.025 1.265 4.324 1.00 0.00 O ATOM 718 ND2 ASN A 47 -11.923 -0.617 3.788 1.00 0.00 N ATOM 0 H ASN A 47 -9.599 3.751 2.277 1.00 0.00 H new ATOM 0 HA ASN A 47 -12.485 3.139 2.467 1.00 0.00 H new ATOM 0 HB2 ASN A 47 -11.256 1.092 1.794 1.00 0.00 H new ATOM 0 HB3 ASN A 47 -10.152 1.298 3.139 1.00 0.00 H new ATOM 0 HD21 ASN A 47 -12.528 -1.192 4.375 1.00 0.00 H new ATOM 0 HD22 ASN A 47 -11.164 -1.049 3.261 1.00 0.00 H new ATOM 725 N CYS A 48 -10.257 3.183 4.912 1.00 0.00 N ATOM 726 CA CYS A 48 -10.027 3.638 6.279 1.00 0.00 C ATOM 727 C CYS A 48 -9.590 5.100 6.299 1.00 0.00 C ATOM 728 O CYS A 48 -9.826 5.816 7.271 1.00 0.00 O ATOM 729 CB CYS A 48 -8.967 2.767 6.956 1.00 0.00 C ATOM 730 SG CYS A 48 -7.336 2.818 6.147 1.00 0.00 S ATOM 0 H CYS A 48 -9.512 2.601 4.530 1.00 0.00 H new ATOM 0 HA CYS A 48 -10.964 3.550 6.828 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -8.857 3.087 7.992 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -9.319 1.735 6.976 1.00 0.00 H new ATOM 0 HG CYS A 48 -7.473 2.567 4.879 1.00 0.00 H new ATOM 735 N GLY A 49 -8.951 5.536 5.218 1.00 0.00 N ATOM 736 CA GLY A 49 -8.491 6.910 5.132 1.00 0.00 C ATOM 737 C GLY A 49 -7.295 7.178 6.023 1.00 0.00 C ATOM 738 O GLY A 49 -7.304 8.115 6.822 1.00 0.00 O ATOM 0 H GLY A 49 -8.744 4.963 4.400 1.00 0.00 H new ATOM 0 HA2 GLY A 49 -8.229 7.138 4.099 1.00 0.00 H new ATOM 0 HA3 GLY A 49 -9.304 7.580 5.410 1.00 0.00 H new ATOM 742 N HIS A 50 -6.262 6.351 5.890 1.00 0.00 N ATOM 743 CA HIS A 50 -5.053 6.503 6.691 1.00 0.00 C ATOM 744 C HIS A 50 -3.825 6.655 5.798 1.00 0.00 C ATOM 745 O HIS A 50 -3.931 6.633 4.572 1.00 0.00 O ATOM 746 CB HIS A 50 -4.878 5.302 7.620 1.00 0.00 C ATOM 747 CG HIS A 50 -5.599 5.443 8.925 1.00 0.00 C ATOM 748 ND1 HIS A 50 -4.957 5.715 10.115 1.00 0.00 N ATOM 749 CD2 HIS A 50 -6.916 5.351 9.223 1.00 0.00 C ATOM 750 CE1 HIS A 50 -5.847 5.782 11.088 1.00 0.00 C ATOM 751 NE2 HIS A 50 -7.044 5.565 10.574 1.00 0.00 N ATOM 0 H HIS A 50 -6.239 5.569 5.235 1.00 0.00 H new ATOM 0 HA HIS A 50 -5.156 7.406 7.293 1.00 0.00 H new ATOM 0 HB2 HIS A 50 -5.235 4.406 7.112 1.00 0.00 H new ATOM 0 HB3 HIS A 50 -3.816 5.156 7.815 1.00 0.00 H new ATOM 0 HD2 HIS A 50 -7.717 5.147 8.528 1.00 0.00 H new ATOM 0 HE1 HIS A 50 -5.633 5.981 12.128 1.00 0.00 H new ATOM 0 HE2 HIS A 50 -7.921 5.558 11.095 1.00 0.00 H new ATOM 759 N ILE A 51 -2.662 6.809 6.422 1.00 0.00 N ATOM 760 CA ILE A 51 -1.415 6.963 5.683 1.00 0.00 C ATOM 761 C ILE A 51 -0.611 5.667 5.684 1.00 0.00 C ATOM 762 O ILE A 51 -0.438 5.032 6.725 1.00 0.00 O ATOM 763 CB ILE A 51 -0.548 8.092 6.272 1.00 0.00 C ATOM 764 CG1 ILE A 51 -1.346 9.396 6.339 1.00 0.00 C ATOM 765 CG2 ILE A 51 0.714 8.279 5.443 1.00 0.00 C ATOM 766 CD1 ILE A 51 -1.760 9.921 4.982 1.00 0.00 C ATOM 0 H ILE A 51 -2.557 6.830 7.436 1.00 0.00 H new ATOM 0 HA ILE A 51 -1.685 7.219 4.659 1.00 0.00 H new ATOM 0 HB ILE A 51 -0.256 7.814 7.285 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -2.238 9.236 6.945 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -0.748 10.153 6.846 1.00 0.00 H new ATOM 0 HG21 ILE A 51 1.316 9.080 5.872 1.00 0.00 H new ATOM 0 HG22 ILE A 51 1.289 7.353 5.442 1.00 0.00 H new ATOM 0 HG23 ILE A 51 0.442 8.538 4.420 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -2.322 10.847 5.106 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -0.872 10.113 4.380 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -2.385 9.182 4.481 1.00 0.00 H new ATOM 778 N PHE A 52 -0.120 5.281 4.511 1.00 0.00 N ATOM 779 CA PHE A 52 0.667 4.061 4.376 1.00 0.00 C ATOM 780 C PHE A 52 1.648 4.173 3.213 1.00 0.00 C ATOM 781 O PHE A 52 1.485 5.011 2.326 1.00 0.00 O ATOM 782 CB PHE A 52 -0.253 2.856 4.168 1.00 0.00 C ATOM 783 CG PHE A 52 -1.130 2.560 5.352 1.00 0.00 C ATOM 784 CD1 PHE A 52 -0.596 2.009 6.505 1.00 0.00 C ATOM 785 CD2 PHE A 52 -2.487 2.834 5.310 1.00 0.00 C ATOM 786 CE1 PHE A 52 -1.401 1.735 7.595 1.00 0.00 C ATOM 787 CE2 PHE A 52 -3.297 2.563 6.397 1.00 0.00 C ATOM 788 CZ PHE A 52 -2.753 2.013 7.541 1.00 0.00 C ATOM 0 H PHE A 52 -0.253 5.795 3.640 1.00 0.00 H new ATOM 0 HA PHE A 52 1.235 3.921 5.296 1.00 0.00 H new ATOM 0 HB2 PHE A 52 -0.882 3.035 3.296 1.00 0.00 H new ATOM 0 HB3 PHE A 52 0.355 1.978 3.948 1.00 0.00 H new ATOM 0 HD1 PHE A 52 0.461 1.791 6.553 1.00 0.00 H new ATOM 0 HD2 PHE A 52 -2.917 3.264 4.418 1.00 0.00 H new ATOM 0 HE1 PHE A 52 -0.973 1.304 8.488 1.00 0.00 H new ATOM 0 HE2 PHE A 52 -4.354 2.781 6.352 1.00 0.00 H new ATOM 0 HZ PHE A 52 -3.383 1.801 8.392 1.00 0.00 H new ATOM 798 N CYS A 53 2.668 3.321 3.223 1.00 0.00 N ATOM 799 CA CYS A 53 3.677 3.323 2.171 1.00 0.00 C ATOM 800 C CYS A 53 3.299 2.355 1.053 1.00 0.00 C ATOM 801 O CYS A 53 2.351 1.582 1.182 1.00 0.00 O ATOM 802 CB CYS A 53 5.044 2.947 2.746 1.00 0.00 C ATOM 803 SG CYS A 53 5.127 1.257 3.420 1.00 0.00 S ATOM 0 H CYS A 53 2.817 2.620 3.949 1.00 0.00 H new ATOM 0 HA CYS A 53 3.730 4.329 1.754 1.00 0.00 H new ATOM 0 HB2 CYS A 53 5.797 3.052 1.965 1.00 0.00 H new ATOM 0 HB3 CYS A 53 5.302 3.654 3.534 1.00 0.00 H new ATOM 0 HG CYS A 53 4.027 0.991 4.060 1.00 0.00 H new ATOM 808 N ASN A 54 4.049 2.404 -0.043 1.00 0.00 N ATOM 809 CA ASN A 54 3.794 1.533 -1.184 1.00 0.00 C ATOM 810 C ASN A 54 3.945 0.066 -0.792 1.00 0.00 C ATOM 811 O ASN A 54 3.341 -0.817 -1.402 1.00 0.00 O ATOM 812 CB ASN A 54 4.748 1.867 -2.332 1.00 0.00 C ATOM 813 CG ASN A 54 4.229 1.386 -3.673 1.00 0.00 C ATOM 814 OD1 ASN A 54 3.166 0.772 -3.756 1.00 0.00 O ATOM 815 ND2 ASN A 54 4.981 1.664 -4.732 1.00 0.00 N ATOM 0 H ASN A 54 4.839 3.038 -0.165 1.00 0.00 H new ATOM 0 HA ASN A 54 2.769 1.699 -1.514 1.00 0.00 H new ATOM 0 HB2 ASN A 54 4.902 2.945 -2.371 1.00 0.00 H new ATOM 0 HB3 ASN A 54 5.720 1.413 -2.137 1.00 0.00 H new ATOM 0 HD21 ASN A 54 4.684 1.366 -5.661 1.00 0.00 H new ATOM 0 HD22 ASN A 54 5.856 2.176 -4.616 1.00 0.00 H new ATOM 822 N THR A 55 4.757 -0.187 0.230 1.00 0.00 N ATOM 823 CA THR A 55 4.989 -1.546 0.703 1.00 0.00 C ATOM 824 C THR A 55 3.792 -2.066 1.491 1.00 0.00 C ATOM 825 O THR A 55 3.566 -3.274 1.573 1.00 0.00 O ATOM 826 CB THR A 55 6.247 -1.626 1.589 1.00 0.00 C ATOM 827 OG1 THR A 55 7.115 -0.522 1.307 1.00 0.00 O ATOM 828 CG2 THR A 55 6.989 -2.933 1.359 1.00 0.00 C ATOM 0 H THR A 55 5.265 0.532 0.746 1.00 0.00 H new ATOM 0 HA THR A 55 5.136 -2.167 -0.181 1.00 0.00 H new ATOM 0 HB THR A 55 5.933 -1.584 2.632 1.00 0.00 H new ATOM 0 HG1 THR A 55 6.851 0.249 1.851 1.00 0.00 H new ATOM 0 HG21 THR A 55 7.873 -2.966 1.995 1.00 0.00 H new ATOM 0 HG22 THR A 55 6.335 -3.770 1.602 1.00 0.00 H new ATOM 0 HG23 THR A 55 7.291 -3.001 0.314 1.00 0.00 H new ATOM 836 N CYS A 56 3.027 -1.147 2.071 1.00 0.00 N ATOM 837 CA CYS A 56 1.853 -1.512 2.854 1.00 0.00 C ATOM 838 C CYS A 56 0.585 -1.411 2.011 1.00 0.00 C ATOM 839 O CYS A 56 -0.403 -2.098 2.271 1.00 0.00 O ATOM 840 CB CYS A 56 1.733 -0.610 4.084 1.00 0.00 C ATOM 841 SG CYS A 56 2.996 -0.923 5.360 1.00 0.00 S ATOM 0 H CYS A 56 3.200 -0.143 2.013 1.00 0.00 H new ATOM 0 HA CYS A 56 1.972 -2.545 3.180 1.00 0.00 H new ATOM 0 HB2 CYS A 56 1.802 0.431 3.767 1.00 0.00 H new ATOM 0 HB3 CYS A 56 0.745 -0.744 4.525 1.00 0.00 H new ATOM 0 HG CYS A 56 3.252 0.181 5.997 1.00 0.00 H new ATOM 846 N SER A 57 0.620 -0.549 0.999 1.00 0.00 N ATOM 847 CA SER A 57 -0.527 -0.355 0.120 1.00 0.00 C ATOM 848 C SER A 57 -0.251 -0.927 -1.267 1.00 0.00 C ATOM 849 O SER A 57 -0.489 -0.270 -2.280 1.00 0.00 O ATOM 850 CB SER A 57 -0.868 1.133 0.012 1.00 0.00 C ATOM 851 OG SER A 57 0.269 1.890 -0.367 1.00 0.00 O ATOM 0 H SER A 57 1.430 0.026 0.768 1.00 0.00 H new ATOM 0 HA SER A 57 -1.377 -0.885 0.550 1.00 0.00 H new ATOM 0 HB2 SER A 57 -1.664 1.275 -0.719 1.00 0.00 H new ATOM 0 HB3 SER A 57 -1.246 1.493 0.969 1.00 0.00 H new ATOM 0 HG SER A 57 0.895 1.939 0.385 1.00 0.00 H new ATOM 857 N SER A 58 0.255 -2.156 -1.304 1.00 0.00 N ATOM 858 CA SER A 58 0.568 -2.816 -2.566 1.00 0.00 C ATOM 859 C SER A 58 -0.549 -3.773 -2.969 1.00 0.00 C ATOM 860 O SER A 58 -0.293 -4.873 -3.458 1.00 0.00 O ATOM 861 CB SER A 58 1.890 -3.576 -2.453 1.00 0.00 C ATOM 862 OG SER A 58 2.228 -4.197 -3.682 1.00 0.00 O ATOM 0 H SER A 58 0.457 -2.714 -0.475 1.00 0.00 H new ATOM 0 HA SER A 58 0.662 -2.050 -3.336 1.00 0.00 H new ATOM 0 HB2 SER A 58 2.684 -2.889 -2.158 1.00 0.00 H new ATOM 0 HB3 SER A 58 1.814 -4.330 -1.670 1.00 0.00 H new ATOM 0 HG SER A 58 1.468 -4.728 -4.000 1.00 0.00 H new ATOM 868 N ASN A 59 -1.791 -3.346 -2.761 1.00 0.00 N ATOM 869 CA ASN A 59 -2.948 -4.164 -3.103 1.00 0.00 C ATOM 870 C ASN A 59 -4.126 -3.291 -3.525 1.00 0.00 C ATOM 871 O ASN A 59 -4.138 -2.086 -3.277 1.00 0.00 O ATOM 872 CB ASN A 59 -3.348 -5.040 -1.914 1.00 0.00 C ATOM 873 CG ASN A 59 -2.156 -5.724 -1.272 1.00 0.00 C ATOM 874 OD1 ASN A 59 -1.457 -5.002 -0.404 1.00 0.00 O flip ATOM 875 ND2 ASN A 59 -1.867 -6.887 -1.554 1.00 0.00 N flip ATOM 0 H ASN A 59 -2.021 -2.438 -2.357 1.00 0.00 H new ATOM 0 HA ASN A 59 -2.674 -4.804 -3.942 1.00 0.00 H new ATOM 0 HB2 ASN A 59 -3.856 -4.427 -1.169 1.00 0.00 H new ATOM 0 HB3 ASN A 59 -4.061 -5.795 -2.246 1.00 0.00 H new ATOM 0 HD21 ASN A 59 -2.433 -7.404 -2.227 1.00 0.00 H new ATOM 0 HD22 ASN A 59 -1.062 -7.333 -1.115 1.00 0.00 H new ATOM 882 N GLU A 60 -5.116 -3.909 -4.163 1.00 0.00 N ATOM 883 CA GLU A 60 -6.298 -3.188 -4.619 1.00 0.00 C ATOM 884 C GLU A 60 -7.561 -4.013 -4.389 1.00 0.00 C ATOM 885 O GLU A 60 -7.495 -5.226 -4.185 1.00 0.00 O ATOM 886 CB GLU A 60 -6.168 -2.837 -6.102 1.00 0.00 C ATOM 887 CG GLU A 60 -4.848 -2.173 -6.457 1.00 0.00 C ATOM 888 CD GLU A 60 -4.695 -1.938 -7.947 1.00 0.00 C ATOM 889 OE1 GLU A 60 -5.682 -2.145 -8.684 1.00 0.00 O ATOM 890 OE2 GLU A 60 -3.589 -1.548 -8.377 1.00 0.00 O ATOM 0 H GLU A 60 -5.122 -4.907 -4.375 1.00 0.00 H new ATOM 0 HA GLU A 60 -6.376 -2.267 -4.041 1.00 0.00 H new ATOM 0 HB2 GLU A 60 -6.278 -3.746 -6.693 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -6.986 -2.173 -6.383 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -4.773 -1.220 -5.933 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -4.026 -2.796 -6.105 1.00 0.00 H new ATOM 897 N LEU A 61 -8.710 -3.347 -4.423 1.00 0.00 N ATOM 898 CA LEU A 61 -9.989 -4.018 -4.218 1.00 0.00 C ATOM 899 C LEU A 61 -11.138 -3.179 -4.770 1.00 0.00 C ATOM 900 O LEU A 61 -11.150 -1.957 -4.630 1.00 0.00 O ATOM 901 CB LEU A 61 -10.211 -4.291 -2.730 1.00 0.00 C ATOM 902 CG LEU A 61 -11.076 -5.506 -2.392 1.00 0.00 C ATOM 903 CD1 LEU A 61 -10.402 -6.787 -2.859 1.00 0.00 C ATOM 904 CD2 LEU A 61 -11.357 -5.563 -0.898 1.00 0.00 C ATOM 0 H LEU A 61 -8.782 -2.343 -4.590 1.00 0.00 H new ATOM 0 HA LEU A 61 -9.965 -4.966 -4.755 1.00 0.00 H new ATOM 0 HB2 LEU A 61 -9.238 -4.420 -2.256 1.00 0.00 H new ATOM 0 HB3 LEU A 61 -10.669 -3.408 -2.284 1.00 0.00 H new ATOM 0 HG LEU A 61 -12.027 -5.408 -2.916 1.00 0.00 H new ATOM 0 HD11 LEU A 61 -11.032 -7.641 -2.610 1.00 0.00 H new ATOM 0 HD12 LEU A 61 -10.254 -6.748 -3.938 1.00 0.00 H new ATOM 0 HD13 LEU A 61 -9.437 -6.892 -2.364 1.00 0.00 H new ATOM 0 HD21 LEU A 61 -11.974 -6.434 -0.677 1.00 0.00 H new ATOM 0 HD22 LEU A 61 -10.416 -5.637 -0.353 1.00 0.00 H new ATOM 0 HD23 LEU A 61 -11.883 -4.659 -0.592 1.00 0.00 H new ATOM 916 N ALA A 62 -12.102 -3.845 -5.396 1.00 0.00 N ATOM 917 CA ALA A 62 -13.257 -3.162 -5.965 1.00 0.00 C ATOM 918 C ALA A 62 -14.302 -2.865 -4.894 1.00 0.00 C ATOM 919 O ALA A 62 -15.042 -3.754 -4.470 1.00 0.00 O ATOM 920 CB ALA A 62 -13.867 -3.996 -7.082 1.00 0.00 C ATOM 0 H ALA A 62 -12.106 -4.857 -5.522 1.00 0.00 H new ATOM 0 HA ALA A 62 -12.918 -2.212 -6.379 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -14.729 -3.473 -7.497 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -13.126 -4.153 -7.865 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -14.184 -4.960 -6.684 1.00 0.00 H new ATOM 926 N LEU A 63 -14.356 -1.611 -4.459 1.00 0.00 N ATOM 927 CA LEU A 63 -15.310 -1.196 -3.437 1.00 0.00 C ATOM 928 C LEU A 63 -16.607 -0.702 -4.070 1.00 0.00 C ATOM 929 O LEU A 63 -16.649 -0.319 -5.239 1.00 0.00 O ATOM 930 CB LEU A 63 -14.705 -0.097 -2.562 1.00 0.00 C ATOM 931 CG LEU A 63 -13.803 -0.569 -1.421 1.00 0.00 C ATOM 932 CD1 LEU A 63 -13.138 0.618 -0.740 1.00 0.00 C ATOM 933 CD2 LEU A 63 -14.599 -1.386 -0.414 1.00 0.00 C ATOM 0 H LEU A 63 -13.750 -0.864 -4.798 1.00 0.00 H new ATOM 0 HA LEU A 63 -15.538 -2.062 -2.816 1.00 0.00 H new ATOM 0 HB2 LEU A 63 -14.129 0.573 -3.201 1.00 0.00 H new ATOM 0 HB3 LEU A 63 -15.519 0.490 -2.136 1.00 0.00 H new ATOM 0 HG LEU A 63 -13.024 -1.205 -1.840 1.00 0.00 H new ATOM 0 HD11 LEU A 63 -12.500 0.263 0.069 1.00 0.00 H new ATOM 0 HD12 LEU A 63 -12.534 1.162 -1.466 1.00 0.00 H new ATOM 0 HD13 LEU A 63 -13.903 1.280 -0.335 1.00 0.00 H new ATOM 0 HD21 LEU A 63 -13.941 -1.713 0.391 1.00 0.00 H new ATOM 0 HD22 LEU A 63 -15.400 -0.773 -0.001 1.00 0.00 H new ATOM 0 HD23 LEU A 63 -15.027 -2.257 -0.910 1.00 0.00 H new ATOM 945 N PRO A 64 -17.691 -0.706 -3.280 1.00 0.00 N ATOM 946 CA PRO A 64 -19.008 -0.258 -3.741 1.00 0.00 C ATOM 947 C PRO A 64 -19.061 1.249 -3.970 1.00 0.00 C ATOM 948 O PRO A 64 -19.968 1.754 -4.630 1.00 0.00 O ATOM 949 CB PRO A 64 -19.940 -0.657 -2.594 1.00 0.00 C ATOM 950 CG PRO A 64 -19.064 -0.697 -1.390 1.00 0.00 C ATOM 951 CD PRO A 64 -17.714 -1.149 -1.875 1.00 0.00 C ATOM 0 HA PRO A 64 -19.276 -0.701 -4.700 1.00 0.00 H new ATOM 0 HB2 PRO A 64 -20.748 0.064 -2.472 1.00 0.00 H new ATOM 0 HB3 PRO A 64 -20.403 -1.626 -2.779 1.00 0.00 H new ATOM 0 HG2 PRO A 64 -19.001 0.285 -0.920 1.00 0.00 H new ATOM 0 HG3 PRO A 64 -19.460 -1.384 -0.642 1.00 0.00 H new ATOM 0 HD2 PRO A 64 -16.907 -0.697 -1.298 1.00 0.00 H new ATOM 0 HD3 PRO A 64 -17.598 -2.230 -1.792 1.00 0.00 H new ATOM 959 N SER A 65 -18.082 1.960 -3.421 1.00 0.00 N ATOM 960 CA SER A 65 -18.019 3.410 -3.563 1.00 0.00 C ATOM 961 C SER A 65 -17.514 3.799 -4.949 1.00 0.00 C ATOM 962 O SER A 65 -18.128 4.612 -5.640 1.00 0.00 O ATOM 963 CB SER A 65 -17.108 4.010 -2.490 1.00 0.00 C ATOM 964 OG SER A 65 -17.657 5.206 -1.965 1.00 0.00 O ATOM 0 H SER A 65 -17.322 1.556 -2.874 1.00 0.00 H new ATOM 0 HA SER A 65 -19.027 3.806 -3.438 1.00 0.00 H new ATOM 0 HB2 SER A 65 -16.964 3.289 -1.686 1.00 0.00 H new ATOM 0 HB3 SER A 65 -16.125 4.213 -2.915 1.00 0.00 H new ATOM 0 HG SER A 65 -17.057 5.568 -1.280 1.00 0.00 H new ATOM 970 N TYR A 66 -16.392 3.212 -5.349 1.00 0.00 N ATOM 971 CA TYR A 66 -15.802 3.497 -6.652 1.00 0.00 C ATOM 972 C TYR A 66 -16.159 2.410 -7.661 1.00 0.00 C ATOM 973 O TYR A 66 -16.426 1.262 -7.307 1.00 0.00 O ATOM 974 CB TYR A 66 -14.282 3.618 -6.531 1.00 0.00 C ATOM 975 CG TYR A 66 -13.835 4.721 -5.599 1.00 0.00 C ATOM 976 CD1 TYR A 66 -13.689 6.026 -6.054 1.00 0.00 C ATOM 977 CD2 TYR A 66 -13.557 4.458 -4.263 1.00 0.00 C ATOM 978 CE1 TYR A 66 -13.280 7.037 -5.206 1.00 0.00 C ATOM 979 CE2 TYR A 66 -13.148 5.463 -3.408 1.00 0.00 C ATOM 980 CZ TYR A 66 -13.011 6.751 -3.883 1.00 0.00 C ATOM 981 OH TYR A 66 -12.603 7.754 -3.035 1.00 0.00 O ATOM 0 H TYR A 66 -15.872 2.536 -4.790 1.00 0.00 H new ATOM 0 HA TYR A 66 -16.208 4.444 -7.007 1.00 0.00 H new ATOM 0 HB2 TYR A 66 -13.877 2.669 -6.178 1.00 0.00 H new ATOM 0 HB3 TYR A 66 -13.860 3.796 -7.520 1.00 0.00 H new ATOM 0 HD1 TYR A 66 -13.899 6.254 -7.089 1.00 0.00 H new ATOM 0 HD2 TYR A 66 -13.662 3.451 -3.887 1.00 0.00 H new ATOM 0 HE1 TYR A 66 -13.171 8.046 -5.576 1.00 0.00 H new ATOM 0 HE2 TYR A 66 -12.936 5.241 -2.372 1.00 0.00 H new ATOM 0 HH TYR A 66 -12.457 7.385 -2.139 1.00 0.00 H new ATOM 991 N PRO A 67 -16.162 2.780 -8.951 1.00 0.00 N ATOM 992 CA PRO A 67 -16.482 1.852 -10.039 1.00 0.00 C ATOM 993 C PRO A 67 -15.398 0.800 -10.243 1.00 0.00 C ATOM 994 O PRO A 67 -15.691 -0.374 -10.469 1.00 0.00 O ATOM 995 CB PRO A 67 -16.580 2.764 -11.265 1.00 0.00 C ATOM 996 CG PRO A 67 -15.729 3.940 -10.931 1.00 0.00 C ATOM 997 CD PRO A 67 -15.853 4.132 -9.445 1.00 0.00 C ATOM 0 HA PRO A 67 -17.391 1.286 -9.837 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -16.223 2.260 -12.163 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -17.611 3.063 -11.455 1.00 0.00 H new ATOM 0 HG2 PRO A 67 -14.692 3.765 -11.217 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -16.062 4.828 -11.468 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -14.930 4.517 -9.011 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -16.643 4.841 -9.196 1.00 0.00 H new ATOM 1005 N LYS A 68 -14.142 1.228 -10.159 1.00 0.00 N ATOM 1006 CA LYS A 68 -13.012 0.323 -10.332 1.00 0.00 C ATOM 1007 C LYS A 68 -12.233 0.171 -9.030 1.00 0.00 C ATOM 1008 O LYS A 68 -12.288 1.022 -8.142 1.00 0.00 O ATOM 1009 CB LYS A 68 -12.085 0.836 -11.437 1.00 0.00 C ATOM 1010 CG LYS A 68 -11.863 2.338 -11.395 1.00 0.00 C ATOM 1011 CD LYS A 68 -10.908 2.792 -12.486 1.00 0.00 C ATOM 1012 CE LYS A 68 -11.642 3.513 -13.605 1.00 0.00 C ATOM 1013 NZ LYS A 68 -11.100 3.155 -14.945 1.00 0.00 N ATOM 0 H LYS A 68 -13.882 2.196 -9.972 1.00 0.00 H new ATOM 0 HA LYS A 68 -13.402 -0.654 -10.618 1.00 0.00 H new ATOM 0 HB2 LYS A 68 -11.122 0.332 -11.355 1.00 0.00 H new ATOM 0 HB3 LYS A 68 -12.504 0.566 -12.406 1.00 0.00 H new ATOM 0 HG2 LYS A 68 -12.818 2.851 -11.510 1.00 0.00 H new ATOM 0 HG3 LYS A 68 -11.464 2.621 -10.421 1.00 0.00 H new ATOM 0 HD2 LYS A 68 -10.154 3.453 -12.059 1.00 0.00 H new ATOM 0 HD3 LYS A 68 -10.381 1.929 -12.892 1.00 0.00 H new ATOM 0 HE2 LYS A 68 -12.702 3.263 -13.564 1.00 0.00 H new ATOM 0 HE3 LYS A 68 -11.562 4.590 -13.457 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 -11.627 3.667 -15.681 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 -10.095 3.416 -14.994 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 -11.199 2.131 -15.097 1.00 0.00 H new ATOM 1027 N PRO A 69 -11.487 -0.938 -8.911 1.00 0.00 N ATOM 1028 CA PRO A 69 -10.681 -1.226 -7.722 1.00 0.00 C ATOM 1029 C PRO A 69 -9.484 -0.289 -7.592 1.00 0.00 C ATOM 1030 O PRO A 69 -8.649 -0.204 -8.492 1.00 0.00 O ATOM 1031 CB PRO A 69 -10.211 -2.664 -7.952 1.00 0.00 C ATOM 1032 CG PRO A 69 -10.233 -2.838 -9.431 1.00 0.00 C ATOM 1033 CD PRO A 69 -11.373 -1.995 -9.930 1.00 0.00 C ATOM 0 HA PRO A 69 -11.249 -1.091 -6.802 1.00 0.00 H new ATOM 0 HB2 PRO A 69 -9.210 -2.823 -7.550 1.00 0.00 H new ATOM 0 HB3 PRO A 69 -10.870 -3.379 -7.459 1.00 0.00 H new ATOM 0 HG2 PRO A 69 -9.290 -2.521 -9.875 1.00 0.00 H new ATOM 0 HG3 PRO A 69 -10.375 -3.885 -9.699 1.00 0.00 H new ATOM 0 HD2 PRO A 69 -11.165 -1.581 -10.917 1.00 0.00 H new ATOM 0 HD3 PRO A 69 -12.293 -2.573 -10.014 1.00 0.00 H new ATOM 1041 N VAL A 70 -9.407 0.412 -6.465 1.00 0.00 N ATOM 1042 CA VAL A 70 -8.312 1.341 -6.216 1.00 0.00 C ATOM 1043 C VAL A 70 -7.277 0.732 -5.277 1.00 0.00 C ATOM 1044 O VAL A 70 -7.448 -0.385 -4.788 1.00 0.00 O ATOM 1045 CB VAL A 70 -8.823 2.663 -5.612 1.00 0.00 C ATOM 1046 CG1 VAL A 70 -9.598 3.460 -6.650 1.00 0.00 C ATOM 1047 CG2 VAL A 70 -9.682 2.390 -4.387 1.00 0.00 C ATOM 0 H VAL A 70 -10.090 0.354 -5.710 1.00 0.00 H new ATOM 0 HA VAL A 70 -7.847 1.547 -7.180 1.00 0.00 H new ATOM 0 HB VAL A 70 -7.964 3.257 -5.301 1.00 0.00 H new ATOM 0 HG11 VAL A 70 -9.951 4.390 -6.205 1.00 0.00 H new ATOM 0 HG12 VAL A 70 -8.948 3.686 -7.495 1.00 0.00 H new ATOM 0 HG13 VAL A 70 -10.451 2.876 -6.995 1.00 0.00 H new ATOM 0 HG21 VAL A 70 -10.035 3.334 -3.972 1.00 0.00 H new ATOM 0 HG22 VAL A 70 -10.537 1.776 -4.671 1.00 0.00 H new ATOM 0 HG23 VAL A 70 -9.091 1.863 -3.638 1.00 0.00 H new ATOM 1057 N ARG A 71 -6.203 1.474 -5.028 1.00 0.00 N ATOM 1058 CA ARG A 71 -5.139 1.007 -4.147 1.00 0.00 C ATOM 1059 C ARG A 71 -5.516 1.211 -2.683 1.00 0.00 C ATOM 1060 O ARG A 71 -5.879 2.314 -2.272 1.00 0.00 O ATOM 1061 CB ARG A 71 -3.833 1.742 -4.456 1.00 0.00 C ATOM 1062 CG ARG A 71 -2.597 0.868 -4.324 1.00 0.00 C ATOM 1063 CD ARG A 71 -1.386 1.514 -4.979 1.00 0.00 C ATOM 1064 NE ARG A 71 -0.226 0.626 -4.983 1.00 0.00 N ATOM 1065 CZ ARG A 71 -0.137 -0.463 -5.739 1.00 0.00 C ATOM 1066 NH1 ARG A 71 -1.134 -0.796 -6.548 1.00 0.00 N ATOM 1067 NH2 ARG A 71 0.950 -1.221 -5.686 1.00 0.00 N ATOM 0 H ARG A 71 -6.046 2.401 -5.424 1.00 0.00 H new ATOM 0 HA ARG A 71 -4.998 -0.060 -4.322 1.00 0.00 H new ATOM 0 HB2 ARG A 71 -3.880 2.139 -5.470 1.00 0.00 H new ATOM 0 HB3 ARG A 71 -3.738 2.595 -3.784 1.00 0.00 H new ATOM 0 HG2 ARG A 71 -2.389 0.687 -3.269 1.00 0.00 H new ATOM 0 HG3 ARG A 71 -2.786 -0.103 -4.783 1.00 0.00 H new ATOM 0 HD2 ARG A 71 -1.633 1.792 -6.004 1.00 0.00 H new ATOM 0 HD3 ARG A 71 -1.136 2.434 -4.451 1.00 0.00 H new ATOM 0 HE ARG A 71 0.558 0.854 -4.372 1.00 0.00 H new ATOM 0 HH11 ARG A 71 -1.972 -0.216 -6.591 1.00 0.00 H new ATOM 0 HH12 ARG A 71 -1.063 -1.633 -7.127 1.00 0.00 H new ATOM 0 HH21 ARG A 71 1.718 -0.968 -5.065 1.00 0.00 H new ATOM 0 HH22 ARG A 71 1.018 -2.057 -6.267 1.00 0.00 H new ATOM 1081 N VAL A 72 -5.429 0.141 -1.900 1.00 0.00 N ATOM 1082 CA VAL A 72 -5.761 0.202 -0.482 1.00 0.00 C ATOM 1083 C VAL A 72 -4.628 -0.358 0.372 1.00 0.00 C ATOM 1084 O VAL A 72 -3.615 -0.823 -0.149 1.00 0.00 O ATOM 1085 CB VAL A 72 -7.054 -0.576 -0.174 1.00 0.00 C ATOM 1086 CG1 VAL A 72 -8.259 0.132 -0.775 1.00 0.00 C ATOM 1087 CG2 VAL A 72 -6.952 -2.004 -0.688 1.00 0.00 C ATOM 0 H VAL A 72 -5.131 -0.779 -2.224 1.00 0.00 H new ATOM 0 HA VAL A 72 -5.912 1.253 -0.237 1.00 0.00 H new ATOM 0 HB VAL A 72 -7.187 -0.613 0.907 1.00 0.00 H new ATOM 0 HG11 VAL A 72 -9.163 -0.432 -0.547 1.00 0.00 H new ATOM 0 HG12 VAL A 72 -8.340 1.134 -0.353 1.00 0.00 H new ATOM 0 HG13 VAL A 72 -8.138 0.202 -1.856 1.00 0.00 H new ATOM 0 HG21 VAL A 72 -7.874 -2.539 -0.462 1.00 0.00 H new ATOM 0 HG22 VAL A 72 -6.795 -1.992 -1.767 1.00 0.00 H new ATOM 0 HG23 VAL A 72 -6.114 -2.506 -0.205 1.00 0.00 H new ATOM 1097 N CYS A 73 -4.808 -0.310 1.688 1.00 0.00 N ATOM 1098 CA CYS A 73 -3.802 -0.812 2.616 1.00 0.00 C ATOM 1099 C CYS A 73 -4.098 -2.257 3.010 1.00 0.00 C ATOM 1100 O CYS A 73 -5.248 -2.695 2.982 1.00 0.00 O ATOM 1101 CB CYS A 73 -3.747 0.068 3.866 1.00 0.00 C ATOM 1102 SG CYS A 73 -5.199 -0.093 4.954 1.00 0.00 S ATOM 0 H CYS A 73 -5.641 0.072 2.135 1.00 0.00 H new ATOM 0 HA CYS A 73 -2.834 -0.781 2.115 1.00 0.00 H new ATOM 0 HB2 CYS A 73 -2.851 -0.182 4.434 1.00 0.00 H new ATOM 0 HB3 CYS A 73 -3.650 1.110 3.560 1.00 0.00 H new ATOM 0 HG CYS A 73 -5.707 1.083 5.177 1.00 0.00 H new ATOM 1107 N ASP A 74 -3.053 -2.990 3.378 1.00 0.00 N ATOM 1108 CA ASP A 74 -3.201 -4.384 3.779 1.00 0.00 C ATOM 1109 C ASP A 74 -4.193 -4.516 4.931 1.00 0.00 C ATOM 1110 O ASP A 74 -4.854 -5.544 5.079 1.00 0.00 O ATOM 1111 CB ASP A 74 -1.846 -4.965 4.187 1.00 0.00 C ATOM 1112 CG ASP A 74 -1.588 -6.323 3.564 1.00 0.00 C ATOM 1113 OD1 ASP A 74 -2.088 -7.330 4.108 1.00 0.00 O ATOM 1114 OD2 ASP A 74 -0.884 -6.380 2.534 1.00 0.00 O ATOM 0 H ASP A 74 -2.095 -2.642 3.407 1.00 0.00 H new ATOM 0 HA ASP A 74 -3.586 -4.943 2.926 1.00 0.00 H new ATOM 0 HB2 ASP A 74 -1.055 -4.276 3.891 1.00 0.00 H new ATOM 0 HB3 ASP A 74 -1.803 -5.052 5.273 1.00 0.00 H new ATOM 1119 N SER A 75 -4.290 -3.469 5.744 1.00 0.00 N ATOM 1120 CA SER A 75 -5.197 -3.470 6.886 1.00 0.00 C ATOM 1121 C SER A 75 -6.650 -3.535 6.425 1.00 0.00 C ATOM 1122 O SER A 75 -7.522 -4.021 7.146 1.00 0.00 O ATOM 1123 CB SER A 75 -4.977 -2.220 7.740 1.00 0.00 C ATOM 1124 OG SER A 75 -5.210 -2.492 9.111 1.00 0.00 O ATOM 0 H SER A 75 -3.752 -2.610 5.633 1.00 0.00 H new ATOM 0 HA SER A 75 -4.984 -4.354 7.487 1.00 0.00 H new ATOM 0 HB2 SER A 75 -3.957 -1.859 7.606 1.00 0.00 H new ATOM 0 HB3 SER A 75 -5.643 -1.425 7.405 1.00 0.00 H new ATOM 0 HG SER A 75 -5.061 -1.678 9.636 1.00 0.00 H new ATOM 1130 N CYS A 76 -6.904 -3.041 5.217 1.00 0.00 N ATOM 1131 CA CYS A 76 -8.250 -3.041 4.658 1.00 0.00 C ATOM 1132 C CYS A 76 -8.440 -4.211 3.698 1.00 0.00 C ATOM 1133 O CYS A 76 -9.499 -4.839 3.668 1.00 0.00 O ATOM 1134 CB CYS A 76 -8.524 -1.722 3.932 1.00 0.00 C ATOM 1135 SG CYS A 76 -8.821 -0.309 5.044 1.00 0.00 S ATOM 0 H CYS A 76 -6.194 -2.636 4.607 1.00 0.00 H new ATOM 0 HA CYS A 76 -8.958 -3.149 5.480 1.00 0.00 H new ATOM 0 HB2 CYS A 76 -7.676 -1.491 3.287 1.00 0.00 H new ATOM 0 HB3 CYS A 76 -9.391 -1.849 3.284 1.00 0.00 H new ATOM 0 HG CYS A 76 -7.702 0.316 5.261 1.00 0.00 H new ATOM 1140 N HIS A 77 -7.406 -4.499 2.913 1.00 0.00 N ATOM 1141 CA HIS A 77 -7.459 -5.595 1.951 1.00 0.00 C ATOM 1142 C HIS A 77 -7.715 -6.924 2.655 1.00 0.00 C ATOM 1143 O HIS A 77 -8.604 -7.683 2.268 1.00 0.00 O ATOM 1144 CB HIS A 77 -6.153 -5.668 1.158 1.00 0.00 C ATOM 1145 CG HIS A 77 -6.225 -6.575 -0.032 1.00 0.00 C ATOM 1146 ND1 HIS A 77 -5.311 -7.579 -0.268 1.00 0.00 N ATOM 1147 CD2 HIS A 77 -7.111 -6.625 -1.054 1.00 0.00 C ATOM 1148 CE1 HIS A 77 -5.630 -8.208 -1.386 1.00 0.00 C ATOM 1149 NE2 HIS A 77 -6.719 -7.648 -1.882 1.00 0.00 N ATOM 0 H HIS A 77 -6.522 -3.989 2.924 1.00 0.00 H new ATOM 0 HA HIS A 77 -8.283 -5.404 1.264 1.00 0.00 H new ATOM 0 HB2 HIS A 77 -5.883 -4.666 0.825 1.00 0.00 H new ATOM 0 HB3 HIS A 77 -5.356 -6.010 1.818 1.00 0.00 H new ATOM 0 HD2 HIS A 77 -7.967 -5.981 -1.192 1.00 0.00 H new ATOM 0 HE1 HIS A 77 -5.092 -9.038 -1.820 1.00 0.00 H new ATOM 0 HE2 HIS A 77 -7.192 -7.930 -2.741 1.00 0.00 H new ATOM 1157 N THR A 78 -6.929 -7.200 3.692 1.00 0.00 N ATOM 1158 CA THR A 78 -7.070 -8.438 4.448 1.00 0.00 C ATOM 1159 C THR A 78 -8.384 -8.465 5.220 1.00 0.00 C ATOM 1160 O THR A 78 -8.981 -9.525 5.414 1.00 0.00 O ATOM 1161 CB THR A 78 -5.904 -8.627 5.437 1.00 0.00 C ATOM 1162 OG1 THR A 78 -4.654 -8.476 4.755 1.00 0.00 O ATOM 1163 CG2 THR A 78 -5.967 -9.999 6.092 1.00 0.00 C ATOM 0 H THR A 78 -6.189 -6.583 4.027 1.00 0.00 H new ATOM 0 HA THR A 78 -7.060 -9.253 3.724 1.00 0.00 H new ATOM 0 HB THR A 78 -5.988 -7.867 6.213 1.00 0.00 H new ATOM 0 HG1 THR A 78 -4.426 -7.525 4.696 1.00 0.00 H new ATOM 0 HG21 THR A 78 -5.134 -10.109 6.786 1.00 0.00 H new ATOM 0 HG22 THR A 78 -6.907 -10.100 6.634 1.00 0.00 H new ATOM 0 HG23 THR A 78 -5.905 -10.771 5.325 1.00 0.00 H new ATOM 1171 N LEU A 79 -8.832 -7.293 5.657 1.00 0.00 N ATOM 1172 CA LEU A 79 -10.078 -7.182 6.408 1.00 0.00 C ATOM 1173 C LEU A 79 -11.279 -7.486 5.517 1.00 0.00 C ATOM 1174 O LEU A 79 -12.083 -8.369 5.821 1.00 0.00 O ATOM 1175 CB LEU A 79 -10.213 -5.780 7.005 1.00 0.00 C ATOM 1176 CG LEU A 79 -11.578 -5.435 7.603 1.00 0.00 C ATOM 1177 CD1 LEU A 79 -11.994 -6.482 8.623 1.00 0.00 C ATOM 1178 CD2 LEU A 79 -11.547 -4.052 8.237 1.00 0.00 C ATOM 0 H LEU A 79 -8.351 -6.406 5.504 1.00 0.00 H new ATOM 0 HA LEU A 79 -10.054 -7.913 7.216 1.00 0.00 H new ATOM 0 HB2 LEU A 79 -9.458 -5.663 7.782 1.00 0.00 H new ATOM 0 HB3 LEU A 79 -9.985 -5.052 6.227 1.00 0.00 H new ATOM 0 HG LEU A 79 -12.315 -5.429 6.800 1.00 0.00 H new ATOM 0 HD11 LEU A 79 -12.967 -6.220 9.038 1.00 0.00 H new ATOM 0 HD12 LEU A 79 -12.056 -7.457 8.139 1.00 0.00 H new ATOM 0 HD13 LEU A 79 -11.257 -6.522 9.425 1.00 0.00 H new ATOM 0 HD21 LEU A 79 -12.526 -3.823 8.658 1.00 0.00 H new ATOM 0 HD22 LEU A 79 -10.798 -4.031 9.029 1.00 0.00 H new ATOM 0 HD23 LEU A 79 -11.295 -3.310 7.479 1.00 0.00 H new ATOM 1190 N LEU A 80 -11.393 -6.752 4.416 1.00 0.00 N ATOM 1191 CA LEU A 80 -12.495 -6.944 3.479 1.00 0.00 C ATOM 1192 C LEU A 80 -12.526 -8.379 2.963 1.00 0.00 C ATOM 1193 O LEU A 80 -13.597 -8.956 2.767 1.00 0.00 O ATOM 1194 CB LEU A 80 -12.368 -5.970 2.306 1.00 0.00 C ATOM 1195 CG LEU A 80 -12.528 -4.487 2.645 1.00 0.00 C ATOM 1196 CD1 LEU A 80 -11.831 -3.625 1.604 1.00 0.00 C ATOM 1197 CD2 LEU A 80 -14.001 -4.119 2.746 1.00 0.00 C ATOM 0 H LEU A 80 -10.736 -6.018 4.150 1.00 0.00 H new ATOM 0 HA LEU A 80 -13.428 -6.747 4.007 1.00 0.00 H new ATOM 0 HB2 LEU A 80 -11.391 -6.113 1.845 1.00 0.00 H new ATOM 0 HB3 LEU A 80 -13.116 -6.234 1.558 1.00 0.00 H new ATOM 0 HG LEU A 80 -12.061 -4.302 3.612 1.00 0.00 H new ATOM 0 HD11 LEU A 80 -11.955 -2.573 1.861 1.00 0.00 H new ATOM 0 HD12 LEU A 80 -10.769 -3.870 1.580 1.00 0.00 H new ATOM 0 HD13 LEU A 80 -12.269 -3.813 0.624 1.00 0.00 H new ATOM 0 HD21 LEU A 80 -14.096 -3.060 2.988 1.00 0.00 H new ATOM 0 HD22 LEU A 80 -14.492 -4.319 1.794 1.00 0.00 H new ATOM 0 HD23 LEU A 80 -14.472 -4.714 3.529 1.00 0.00 H new ATOM 1209 N LEU A 81 -11.347 -8.950 2.746 1.00 0.00 N ATOM 1210 CA LEU A 81 -11.239 -10.319 2.254 1.00 0.00 C ATOM 1211 C LEU A 81 -11.678 -11.317 3.321 1.00 0.00 C ATOM 1212 O LEU A 81 -12.150 -12.409 3.006 1.00 0.00 O ATOM 1213 CB LEU A 81 -9.801 -10.615 1.824 1.00 0.00 C ATOM 1214 CG LEU A 81 -9.334 -9.939 0.535 1.00 0.00 C ATOM 1215 CD1 LEU A 81 -7.816 -9.844 0.501 1.00 0.00 C ATOM 1216 CD2 LEU A 81 -9.850 -10.694 -0.681 1.00 0.00 C ATOM 0 H LEU A 81 -10.452 -8.487 2.903 1.00 0.00 H new ATOM 0 HA LEU A 81 -11.898 -10.423 1.392 1.00 0.00 H new ATOM 0 HB2 LEU A 81 -9.133 -10.315 2.631 1.00 0.00 H new ATOM 0 HB3 LEU A 81 -9.693 -11.693 1.705 1.00 0.00 H new ATOM 0 HG LEU A 81 -9.741 -8.928 0.510 1.00 0.00 H new ATOM 0 HD11 LEU A 81 -7.502 -9.360 -0.424 1.00 0.00 H new ATOM 0 HD12 LEU A 81 -7.469 -9.259 1.353 1.00 0.00 H new ATOM 0 HD13 LEU A 81 -7.388 -10.845 0.550 1.00 0.00 H new ATOM 0 HD21 LEU A 81 -9.508 -10.198 -1.589 1.00 0.00 H new ATOM 0 HD22 LEU A 81 -9.473 -11.716 -0.661 1.00 0.00 H new ATOM 0 HD23 LEU A 81 -10.940 -10.709 -0.665 1.00 0.00 H new ATOM 1228 N GLN A 82 -11.520 -10.933 4.584 1.00 0.00 N ATOM 1229 CA GLN A 82 -11.902 -11.794 5.697 1.00 0.00 C ATOM 1230 C GLN A 82 -13.199 -11.313 6.337 1.00 0.00 C ATOM 1231 O GLN A 82 -13.331 -11.299 7.561 1.00 0.00 O ATOM 1232 CB GLN A 82 -10.787 -11.835 6.744 1.00 0.00 C ATOM 1233 CG GLN A 82 -9.530 -12.543 6.266 1.00 0.00 C ATOM 1234 CD GLN A 82 -9.204 -13.774 7.089 1.00 0.00 C ATOM 1235 OE1 GLN A 82 -10.027 -14.680 7.224 1.00 0.00 O ATOM 1236 NE2 GLN A 82 -7.999 -13.813 7.646 1.00 0.00 N ATOM 0 H GLN A 82 -11.130 -10.032 4.862 1.00 0.00 H new ATOM 0 HA GLN A 82 -12.062 -12.799 5.307 1.00 0.00 H new ATOM 0 HB2 GLN A 82 -10.532 -10.815 7.032 1.00 0.00 H new ATOM 0 HB3 GLN A 82 -11.158 -12.335 7.638 1.00 0.00 H new ATOM 0 HG2 GLN A 82 -9.655 -12.831 5.222 1.00 0.00 H new ATOM 0 HG3 GLN A 82 -8.690 -11.850 6.307 1.00 0.00 H new ATOM 0 HE21 GLN A 82 -7.348 -13.040 7.508 1.00 0.00 H new ATOM 0 HE22 GLN A 82 -7.724 -14.616 8.212 1.00 0.00 H new