USER MOD reduce.3.24.130724 H: found=0, std=0, add=418, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 411 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 49 CYS SG : rot 160:sc= 0.0143 USER MOD Set 1.2: A 52 CYS SG : rot -39:sc= 1.12 USER MOD Set 1.3: A 54 SER OG : rot -73:sc= 1.03 USER MOD Set 1.4: A 55 HIS : no HE2:sc= -7.88! C(o=-8.4!,f=-11!) USER MOD Set 1.5: A 73 CYS SG : rot -127:sc= -2.21! USER MOD Set 1.6: A 76 CYS SG : rot 86:sc= -0.515 USER MOD Set 2.1: A 24 CYS SG : rot 47:sc= 0.21 USER MOD Set 2.2: A 29 CYS SG : rot 61:sc= 0.374 USER MOD Set 2.3: A 57 THR OG1 : rot -81:sc= -0.0232 USER MOD Set 2.4: A 61 CYS SG : rot -4:sc= -5.3! USER MOD Single : A 23 HIS :FLIP no HD1:sc= -0.0991 F(o=-0.85,f=-0.099) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 GLN : amide:sc= 0 X(o=0,f=-0.19) USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 51 THR OG1 : rot 160:sc= -0.0376 USER MOD Single : A 58 HIS : no HD1:sc= -3.19 K(o=-3.2,f=-5!) USER MOD Single : A 62 SER OG : rot 161:sc= 0.655 USER MOD Single : A 63 SER OG : rot 180:sc= 0 USER MOD Single : A 67 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 68 SER OG : rot 180:sc= -0.308 USER MOD Single : A 69 LYS NZ :NH3+ 152:sc=-0.00371 (180deg=-0.591) USER MOD Single : A 70 LYS NZ :NH3+ 157:sc= -8.67! (180deg=-11.3!) USER MOD Single : A 74 ASN : amide:sc= -0.16 K(o=-0.16,f=-1.9!) USER MOD ----------------------------------------------------------------- ATOM 294 N ARG A 22 -3.185 11.173 -0.407 1.00 0.00 N ATOM 295 CA ARG A 22 -1.785 10.805 -0.231 1.00 0.00 C ATOM 296 C ARG A 22 -1.537 10.271 1.177 1.00 0.00 C ATOM 297 O ARG A 22 -1.239 11.033 2.098 1.00 0.00 O ATOM 298 CB ARG A 22 -0.882 12.010 -0.498 1.00 0.00 C ATOM 299 CG ARG A 22 -1.130 12.671 -1.844 1.00 0.00 C ATOM 300 CD ARG A 22 -2.260 13.685 -1.766 1.00 0.00 C ATOM 301 NE ARG A 22 -1.802 14.978 -1.263 1.00 0.00 N ATOM 302 CZ ARG A 22 -1.084 15.833 -1.983 1.00 0.00 C ATOM 303 NH1 ARG A 22 -0.745 15.535 -3.229 1.00 0.00 N ATOM 304 NH2 ARG A 22 -0.704 16.990 -1.455 1.00 0.00 N ATOM 0 HA ARG A 22 -1.549 10.017 -0.947 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -1.030 12.747 0.292 1.00 0.00 H new ATOM 0 HB3 ARG A 22 0.159 11.692 -0.445 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -0.219 13.165 -2.181 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -1.373 11.910 -2.585 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -2.699 13.816 -2.755 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -3.047 13.302 -1.117 1.00 0.00 H new ATOM 0 HE ARG A 22 -2.047 15.238 -0.308 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -1.035 14.647 -3.638 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -0.194 16.194 -3.779 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -0.963 17.223 -0.496 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -0.153 17.646 -2.008 1.00 0.00 H new ATOM 318 N HIS A 23 -1.662 8.958 1.337 1.00 0.00 N ATOM 319 CA HIS A 23 -1.450 8.322 2.633 1.00 0.00 C ATOM 320 C HIS A 23 -0.864 6.924 2.463 1.00 0.00 C ATOM 321 O HIS A 23 -1.522 6.023 1.942 1.00 0.00 O ATOM 322 CB HIS A 23 -2.766 8.245 3.408 1.00 0.00 C ATOM 323 CG HIS A 23 -3.120 9.517 4.115 1.00 0.00 C ATOM 324 ND1 HIS A 23 -3.614 10.685 3.643 1.00 0.00 N flip ATOM 325 CD2 HIS A 23 -2.973 9.687 5.476 1.00 0.00 C flip ATOM 326 CE1 HIS A 23 -3.757 11.531 4.716 1.00 0.00 C flip ATOM 327 NE2 HIS A 23 -3.364 10.904 5.810 1.00 0.00 N flip ATOM 0 H HIS A 23 -1.909 8.313 0.586 1.00 0.00 H new ATOM 0 HA HIS A 23 -0.740 8.928 3.196 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -3.570 7.986 2.718 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -2.701 7.439 4.139 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -2.597 8.942 6.161 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -4.130 12.544 4.672 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -3.363 11.293 6.753 1.00 0.00 H new ATOM 336 N CYS A 24 0.376 6.750 2.906 1.00 0.00 N ATOM 337 CA CYS A 24 1.052 5.462 2.802 1.00 0.00 C ATOM 338 C CYS A 24 0.181 4.343 3.364 1.00 0.00 C ATOM 339 O CYS A 24 -0.069 4.283 4.568 1.00 0.00 O ATOM 340 CB CYS A 24 2.390 5.503 3.543 1.00 0.00 C ATOM 341 SG CYS A 24 3.111 3.862 3.868 1.00 0.00 S ATOM 0 H CYS A 24 0.934 7.485 3.341 1.00 0.00 H new ATOM 0 HA CYS A 24 1.235 5.261 1.747 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.099 6.090 2.959 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.252 6.022 4.492 1.00 0.00 H new ATOM 0 HG CYS A 24 3.060 3.144 2.786 1.00 0.00 H new ATOM 346 N ASP A 25 -0.279 3.460 2.485 1.00 0.00 N ATOM 347 CA ASP A 25 -1.121 2.342 2.893 1.00 0.00 C ATOM 348 C ASP A 25 -0.505 1.013 2.468 1.00 0.00 C ATOM 349 O ASP A 25 -1.215 0.079 2.094 1.00 0.00 O ATOM 350 CB ASP A 25 -2.521 2.484 2.293 1.00 0.00 C ATOM 351 CG ASP A 25 -3.429 1.327 2.659 1.00 0.00 C ATOM 352 OD1 ASP A 25 -3.580 1.050 3.868 1.00 0.00 O ATOM 353 OD2 ASP A 25 -3.990 0.698 1.737 1.00 0.00 O ATOM 0 H ASP A 25 -0.083 3.497 1.485 1.00 0.00 H new ATOM 0 HA ASP A 25 -1.197 2.355 3.980 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -2.968 3.416 2.639 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -2.443 2.551 1.208 1.00 0.00 H new ATOM 358 N ALA A 26 0.821 0.936 2.525 1.00 0.00 N ATOM 359 CA ALA A 26 1.532 -0.279 2.147 1.00 0.00 C ATOM 360 C ALA A 26 1.661 -1.231 3.331 1.00 0.00 C ATOM 361 O ALA A 26 1.386 -0.876 4.477 1.00 0.00 O ATOM 362 CB ALA A 26 2.907 0.066 1.593 1.00 0.00 C ATOM 0 H ALA A 26 1.424 1.700 2.829 1.00 0.00 H new ATOM 0 HA ALA A 26 0.955 -0.782 1.371 1.00 0.00 H new ATOM 0 HB1 ALA A 26 3.427 -0.850 1.315 1.00 0.00 H new ATOM 0 HB2 ALA A 26 2.796 0.702 0.715 1.00 0.00 H new ATOM 0 HB3 ALA A 26 3.483 0.594 2.353 1.00 0.00 H new ATOM 368 N PRO A 27 2.089 -2.471 3.050 1.00 0.00 N ATOM 369 CA PRO A 27 2.263 -3.500 4.079 1.00 0.00 C ATOM 370 C PRO A 27 3.436 -3.200 5.006 1.00 0.00 C ATOM 371 O PRO A 27 3.341 -3.380 6.221 1.00 0.00 O ATOM 372 CB PRO A 27 2.534 -4.770 3.269 1.00 0.00 C ATOM 373 CG PRO A 27 3.102 -4.283 1.980 1.00 0.00 C ATOM 374 CD PRO A 27 2.436 -2.963 1.706 1.00 0.00 C ATOM 0 HA PRO A 27 1.394 -3.572 4.733 1.00 0.00 H new ATOM 0 HB2 PRO A 27 3.233 -5.428 3.786 1.00 0.00 H new ATOM 0 HB3 PRO A 27 1.619 -5.340 3.108 1.00 0.00 H new ATOM 0 HG2 PRO A 27 4.184 -4.167 2.049 1.00 0.00 H new ATOM 0 HG3 PRO A 27 2.908 -4.992 1.175 1.00 0.00 H new ATOM 0 HD2 PRO A 27 3.104 -2.276 1.187 1.00 0.00 H new ATOM 0 HD3 PRO A 27 1.551 -3.081 1.080 1.00 0.00 H new ATOM 382 N ILE A 28 4.540 -2.741 4.427 1.00 0.00 N ATOM 383 CA ILE A 28 5.730 -2.414 5.202 1.00 0.00 C ATOM 384 C ILE A 28 6.427 -1.177 4.645 1.00 0.00 C ATOM 385 O ILE A 28 6.563 -1.021 3.431 1.00 0.00 O ATOM 386 CB ILE A 28 6.729 -3.587 5.222 1.00 0.00 C ATOM 387 CG1 ILE A 28 6.044 -4.860 5.722 1.00 0.00 C ATOM 388 CG2 ILE A 28 7.928 -3.246 6.093 1.00 0.00 C ATOM 389 CD1 ILE A 28 5.678 -4.813 7.189 1.00 0.00 C ATOM 0 H ILE A 28 4.635 -2.587 3.423 1.00 0.00 H new ATOM 0 HA ILE A 28 5.397 -2.213 6.220 1.00 0.00 H new ATOM 0 HB ILE A 28 7.082 -3.763 4.206 1.00 0.00 H new ATOM 0 HG12 ILE A 28 5.141 -5.031 5.136 1.00 0.00 H new ATOM 0 HG13 ILE A 28 6.703 -5.710 5.547 1.00 0.00 H new ATOM 0 HG21 ILE A 28 8.625 -4.084 6.097 1.00 0.00 H new ATOM 0 HG22 ILE A 28 8.426 -2.362 5.696 1.00 0.00 H new ATOM 0 HG23 ILE A 28 7.593 -3.047 7.111 1.00 0.00 H new ATOM 0 HD11 ILE A 28 5.196 -5.748 7.474 1.00 0.00 H new ATOM 0 HD12 ILE A 28 6.580 -4.673 7.785 1.00 0.00 H new ATOM 0 HD13 ILE A 28 4.993 -3.984 7.367 1.00 0.00 H new ATOM 401 N CYS A 29 6.869 -0.301 5.541 1.00 0.00 N ATOM 402 CA CYS A 29 7.554 0.923 5.140 1.00 0.00 C ATOM 403 C CYS A 29 9.018 0.891 5.568 1.00 0.00 C ATOM 404 O CYS A 29 9.371 0.265 6.569 1.00 0.00 O ATOM 405 CB CYS A 29 6.859 2.143 5.749 1.00 0.00 C ATOM 406 SG CYS A 29 6.999 3.656 4.743 1.00 0.00 S ATOM 0 H CYS A 29 6.765 -0.415 6.549 1.00 0.00 H new ATOM 0 HA CYS A 29 7.513 0.995 4.053 1.00 0.00 H new ATOM 0 HB2 CYS A 29 5.804 1.912 5.894 1.00 0.00 H new ATOM 0 HB3 CYS A 29 7.282 2.334 6.735 1.00 0.00 H new ATOM 0 HG CYS A 29 6.454 3.456 3.580 1.00 0.00 H new ATOM 411 N LEU A 30 9.866 1.571 4.804 1.00 0.00 N ATOM 412 CA LEU A 30 11.293 1.622 5.104 1.00 0.00 C ATOM 413 C LEU A 30 11.754 3.061 5.313 1.00 0.00 C ATOM 414 O LEU A 30 12.711 3.317 6.045 1.00 0.00 O ATOM 415 CB LEU A 30 12.095 0.977 3.972 1.00 0.00 C ATOM 416 CG LEU A 30 11.613 -0.398 3.507 1.00 0.00 C ATOM 417 CD1 LEU A 30 11.919 -0.599 2.031 1.00 0.00 C ATOM 418 CD2 LEU A 30 12.253 -1.498 4.341 1.00 0.00 C ATOM 0 H LEU A 30 9.591 2.094 3.973 1.00 0.00 H new ATOM 0 HA LEU A 30 11.466 1.067 6.026 1.00 0.00 H new ATOM 0 HB2 LEU A 30 12.085 1.652 3.116 1.00 0.00 H new ATOM 0 HB3 LEU A 30 13.132 0.886 4.294 1.00 0.00 H new ATOM 0 HG LEU A 30 10.533 -0.449 3.644 1.00 0.00 H new ATOM 0 HD11 LEU A 30 11.569 -1.583 1.718 1.00 0.00 H new ATOM 0 HD12 LEU A 30 11.413 0.169 1.447 1.00 0.00 H new ATOM 0 HD13 LEU A 30 12.995 -0.528 1.869 1.00 0.00 H new ATOM 0 HD21 LEU A 30 11.898 -2.469 3.996 1.00 0.00 H new ATOM 0 HD22 LEU A 30 13.337 -1.450 4.237 1.00 0.00 H new ATOM 0 HD23 LEU A 30 11.983 -1.364 5.388 1.00 0.00 H new ATOM 430 N TYR A 31 11.067 3.997 4.667 1.00 0.00 N ATOM 431 CA TYR A 31 11.407 5.410 4.782 1.00 0.00 C ATOM 432 C TYR A 31 11.327 5.873 6.233 1.00 0.00 C ATOM 433 O TYR A 31 10.242 5.982 6.803 1.00 0.00 O ATOM 434 CB TYR A 31 10.470 6.253 3.914 1.00 0.00 C ATOM 435 CG TYR A 31 11.084 7.554 3.449 1.00 0.00 C ATOM 436 CD1 TYR A 31 12.349 7.583 2.876 1.00 0.00 C ATOM 437 CD2 TYR A 31 10.397 8.755 3.581 1.00 0.00 C ATOM 438 CE1 TYR A 31 12.914 8.770 2.451 1.00 0.00 C ATOM 439 CE2 TYR A 31 10.953 9.946 3.157 1.00 0.00 C ATOM 440 CZ TYR A 31 12.212 9.949 2.593 1.00 0.00 C ATOM 441 OH TYR A 31 12.770 11.133 2.169 1.00 0.00 O ATOM 0 H TYR A 31 10.272 3.803 4.059 1.00 0.00 H new ATOM 0 HA TYR A 31 12.432 5.541 4.434 1.00 0.00 H new ATOM 0 HB2 TYR A 31 10.172 5.670 3.043 1.00 0.00 H new ATOM 0 HB3 TYR A 31 9.563 6.470 4.478 1.00 0.00 H new ATOM 0 HD1 TYR A 31 12.901 6.662 2.761 1.00 0.00 H new ATOM 0 HD2 TYR A 31 9.411 8.757 4.023 1.00 0.00 H new ATOM 0 HE1 TYR A 31 13.900 8.775 2.010 1.00 0.00 H new ATOM 0 HE2 TYR A 31 10.405 10.870 3.266 1.00 0.00 H new ATOM 0 HH TYR A 31 12.146 11.869 2.340 1.00 0.00 H new ATOM 451 N GLU A 32 12.486 6.145 6.825 1.00 0.00 N ATOM 452 CA GLU A 32 12.548 6.597 8.210 1.00 0.00 C ATOM 453 C GLU A 32 11.444 7.608 8.503 1.00 0.00 C ATOM 454 O GLU A 32 10.926 7.671 9.618 1.00 0.00 O ATOM 455 CB GLU A 32 13.915 7.218 8.507 1.00 0.00 C ATOM 456 CG GLU A 32 14.251 8.402 7.616 1.00 0.00 C ATOM 457 CD GLU A 32 15.498 9.138 8.070 1.00 0.00 C ATOM 458 OE1 GLU A 32 16.488 8.465 8.425 1.00 0.00 O ATOM 459 OE2 GLU A 32 15.482 10.386 8.070 1.00 0.00 O ATOM 0 H GLU A 32 13.394 6.060 6.368 1.00 0.00 H new ATOM 0 HA GLU A 32 12.403 5.730 8.854 1.00 0.00 H new ATOM 0 HB2 GLU A 32 13.941 7.539 9.548 1.00 0.00 H new ATOM 0 HB3 GLU A 32 14.685 6.455 8.389 1.00 0.00 H new ATOM 0 HG2 GLU A 32 14.391 8.054 6.593 1.00 0.00 H new ATOM 0 HG3 GLU A 32 13.409 9.094 7.605 1.00 0.00 H new ATOM 466 N GLN A 33 11.090 8.397 7.494 1.00 0.00 N ATOM 467 CA GLN A 33 10.048 9.407 7.644 1.00 0.00 C ATOM 468 C GLN A 33 8.780 8.797 8.234 1.00 0.00 C ATOM 469 O GLN A 33 8.315 9.213 9.294 1.00 0.00 O ATOM 470 CB GLN A 33 9.736 10.052 6.293 1.00 0.00 C ATOM 471 CG GLN A 33 9.305 11.506 6.398 1.00 0.00 C ATOM 472 CD GLN A 33 10.475 12.468 6.329 1.00 0.00 C ATOM 473 OE1 GLN A 33 11.031 12.711 5.257 1.00 0.00 O ATOM 474 NE2 GLN A 33 10.855 13.022 7.474 1.00 0.00 N ATOM 0 H GLN A 33 11.509 8.357 6.565 1.00 0.00 H new ATOM 0 HA GLN A 33 10.414 10.172 8.328 1.00 0.00 H new ATOM 0 HB2 GLN A 33 10.619 9.988 5.657 1.00 0.00 H new ATOM 0 HB3 GLN A 33 8.947 9.483 5.801 1.00 0.00 H new ATOM 0 HG2 GLN A 33 8.605 11.733 5.594 1.00 0.00 H new ATOM 0 HG3 GLN A 33 8.771 11.656 7.336 1.00 0.00 H new ATOM 0 HE21 GLN A 33 10.366 12.792 8.339 1.00 0.00 H new ATOM 0 HE22 GLN A 33 11.636 13.678 7.489 1.00 0.00 H new ATOM 483 N GLY A 34 8.226 7.808 7.539 1.00 0.00 N ATOM 484 CA GLY A 34 7.017 7.158 8.010 1.00 0.00 C ATOM 485 C GLY A 34 5.783 8.014 7.809 1.00 0.00 C ATOM 486 O GLY A 34 4.938 8.115 8.700 1.00 0.00 O ATOM 0 H GLY A 34 8.593 7.446 6.659 1.00 0.00 H new ATOM 0 HA2 GLY A 34 6.889 6.212 7.484 1.00 0.00 H new ATOM 0 HA3 GLY A 34 7.124 6.923 9.069 1.00 0.00 H new ATOM 490 N ARG A 35 5.678 8.633 6.638 1.00 0.00 N ATOM 491 CA ARG A 35 4.539 9.488 6.325 1.00 0.00 C ATOM 492 C ARG A 35 4.333 9.588 4.816 1.00 0.00 C ATOM 493 O ARG A 35 5.018 8.921 4.041 1.00 0.00 O ATOM 494 CB ARG A 35 4.743 10.884 6.916 1.00 0.00 C ATOM 495 CG ARG A 35 5.749 11.728 6.150 1.00 0.00 C ATOM 496 CD ARG A 35 6.173 12.950 6.949 1.00 0.00 C ATOM 497 NE ARG A 35 6.947 13.890 6.143 1.00 0.00 N ATOM 498 CZ ARG A 35 7.179 15.148 6.500 1.00 0.00 C ATOM 499 NH1 ARG A 35 6.699 15.615 7.644 1.00 0.00 N ATOM 500 NH2 ARG A 35 7.893 15.942 5.712 1.00 0.00 N ATOM 0 H ARG A 35 6.368 8.559 5.890 1.00 0.00 H new ATOM 0 HA ARG A 35 3.649 9.041 6.768 1.00 0.00 H new ATOM 0 HB2 ARG A 35 3.785 11.404 6.936 1.00 0.00 H new ATOM 0 HB3 ARG A 35 5.075 10.787 7.950 1.00 0.00 H new ATOM 0 HG2 ARG A 35 6.625 11.125 5.912 1.00 0.00 H new ATOM 0 HG3 ARG A 35 5.313 12.045 5.202 1.00 0.00 H new ATOM 0 HD2 ARG A 35 5.288 13.452 7.341 1.00 0.00 H new ATOM 0 HD3 ARG A 35 6.766 12.634 7.807 1.00 0.00 H new ATOM 0 HE ARG A 35 7.331 13.562 5.257 1.00 0.00 H new ATOM 0 HH11 ARG A 35 6.150 15.008 8.252 1.00 0.00 H new ATOM 0 HH12 ARG A 35 6.879 16.582 7.916 1.00 0.00 H new ATOM 0 HH21 ARG A 35 8.264 15.586 4.831 1.00 0.00 H new ATOM 0 HH22 ARG A 35 8.070 16.908 5.987 1.00 0.00 H new ATOM 514 N ASP A 36 3.385 10.424 4.408 1.00 0.00 N ATOM 515 CA ASP A 36 3.088 10.612 2.993 1.00 0.00 C ATOM 516 C ASP A 36 4.155 11.474 2.324 1.00 0.00 C ATOM 517 O ASP A 36 3.840 12.409 1.589 1.00 0.00 O ATOM 518 CB ASP A 36 1.712 11.256 2.819 1.00 0.00 C ATOM 519 CG ASP A 36 1.575 12.548 3.599 1.00 0.00 C ATOM 520 OD1 ASP A 36 1.954 13.610 3.061 1.00 0.00 O ATOM 521 OD2 ASP A 36 1.087 12.499 4.747 1.00 0.00 O ATOM 0 H ASP A 36 2.809 10.983 5.037 1.00 0.00 H new ATOM 0 HA ASP A 36 3.085 9.632 2.515 1.00 0.00 H new ATOM 0 HB2 ASP A 36 1.538 11.453 1.761 1.00 0.00 H new ATOM 0 HB3 ASP A 36 0.943 10.556 3.144 1.00 0.00 H new ATOM 526 N SER A 37 5.418 11.152 2.586 1.00 0.00 N ATOM 527 CA SER A 37 6.531 11.900 2.014 1.00 0.00 C ATOM 528 C SER A 37 7.102 11.178 0.797 1.00 0.00 C ATOM 529 O SER A 37 7.682 10.099 0.917 1.00 0.00 O ATOM 530 CB SER A 37 7.628 12.105 3.061 1.00 0.00 C ATOM 531 OG SER A 37 8.337 13.309 2.827 1.00 0.00 O ATOM 0 H SER A 37 5.696 10.379 3.190 1.00 0.00 H new ATOM 0 HA SER A 37 6.157 12.873 1.695 1.00 0.00 H new ATOM 0 HB2 SER A 37 7.185 12.128 4.057 1.00 0.00 H new ATOM 0 HB3 SER A 37 8.319 11.262 3.038 1.00 0.00 H new ATOM 0 HG SER A 37 9.031 13.418 3.510 1.00 0.00 H new ATOM 537 N PHE A 38 6.934 11.782 -0.375 1.00 0.00 N ATOM 538 CA PHE A 38 7.431 11.197 -1.615 1.00 0.00 C ATOM 539 C PHE A 38 8.192 12.233 -2.437 1.00 0.00 C ATOM 540 O PHE A 38 7.986 13.436 -2.283 1.00 0.00 O ATOM 541 CB PHE A 38 6.272 10.629 -2.436 1.00 0.00 C ATOM 542 CG PHE A 38 5.288 9.841 -1.619 1.00 0.00 C ATOM 543 CD1 PHE A 38 4.204 10.466 -1.024 1.00 0.00 C ATOM 544 CD2 PHE A 38 5.448 8.475 -1.446 1.00 0.00 C ATOM 545 CE1 PHE A 38 3.297 9.744 -0.271 1.00 0.00 C ATOM 546 CE2 PHE A 38 4.543 7.748 -0.695 1.00 0.00 C ATOM 547 CZ PHE A 38 3.467 8.383 -0.106 1.00 0.00 C ATOM 0 H PHE A 38 6.458 12.676 -0.492 1.00 0.00 H new ATOM 0 HA PHE A 38 8.115 10.388 -1.358 1.00 0.00 H new ATOM 0 HB2 PHE A 38 5.749 11.449 -2.928 1.00 0.00 H new ATOM 0 HB3 PHE A 38 6.673 9.990 -3.222 1.00 0.00 H new ATOM 0 HD1 PHE A 38 4.066 11.530 -1.150 1.00 0.00 H new ATOM 0 HD2 PHE A 38 6.288 7.973 -1.903 1.00 0.00 H new ATOM 0 HE1 PHE A 38 2.456 10.243 0.188 1.00 0.00 H new ATOM 0 HE2 PHE A 38 4.677 6.684 -0.569 1.00 0.00 H new ATOM 0 HZ PHE A 38 2.760 7.817 0.482 1.00 0.00 H new ATOM 557 N GLU A 39 9.073 11.755 -3.310 1.00 0.00 N ATOM 558 CA GLU A 39 9.866 12.639 -4.156 1.00 0.00 C ATOM 559 C GLU A 39 9.331 12.650 -5.585 1.00 0.00 C ATOM 560 O GLU A 39 8.627 11.730 -6.002 1.00 0.00 O ATOM 561 CB GLU A 39 11.333 12.204 -4.153 1.00 0.00 C ATOM 562 CG GLU A 39 12.309 13.352 -4.350 1.00 0.00 C ATOM 563 CD GLU A 39 12.433 14.230 -3.120 1.00 0.00 C ATOM 564 OE1 GLU A 39 11.409 14.443 -2.437 1.00 0.00 O ATOM 565 OE2 GLU A 39 13.554 14.705 -2.841 1.00 0.00 O ATOM 0 H GLU A 39 9.255 10.761 -3.450 1.00 0.00 H new ATOM 0 HA GLU A 39 9.793 13.648 -3.751 1.00 0.00 H new ATOM 0 HB2 GLU A 39 11.554 11.708 -3.208 1.00 0.00 H new ATOM 0 HB3 GLU A 39 11.487 11.468 -4.942 1.00 0.00 H new ATOM 0 HG2 GLU A 39 13.290 12.950 -4.605 1.00 0.00 H new ATOM 0 HG3 GLU A 39 11.984 13.960 -5.194 1.00 0.00 H new ATOM 572 N ASP A 40 9.669 13.697 -6.329 1.00 0.00 N ATOM 573 CA ASP A 40 9.224 13.828 -7.712 1.00 0.00 C ATOM 574 C ASP A 40 9.195 12.469 -8.405 1.00 0.00 C ATOM 575 O ASP A 40 8.256 12.156 -9.136 1.00 0.00 O ATOM 576 CB ASP A 40 10.140 14.785 -8.476 1.00 0.00 C ATOM 577 CG ASP A 40 9.412 15.522 -9.584 1.00 0.00 C ATOM 578 OD1 ASP A 40 8.202 15.786 -9.426 1.00 0.00 O ATOM 579 OD2 ASP A 40 10.053 15.834 -10.609 1.00 0.00 O ATOM 0 H ASP A 40 10.250 14.468 -5.998 1.00 0.00 H new ATOM 0 HA ASP A 40 8.212 14.233 -7.705 1.00 0.00 H new ATOM 0 HB2 ASP A 40 10.566 15.509 -7.781 1.00 0.00 H new ATOM 0 HB3 ASP A 40 10.972 14.225 -8.902 1.00 0.00 H new ATOM 584 N GLU A 41 10.229 11.669 -8.170 1.00 0.00 N ATOM 585 CA GLU A 41 10.322 10.345 -8.774 1.00 0.00 C ATOM 586 C GLU A 41 11.379 9.498 -8.069 1.00 0.00 C ATOM 587 O GLU A 41 12.223 10.019 -7.342 1.00 0.00 O ATOM 588 CB GLU A 41 10.656 10.461 -10.262 1.00 0.00 C ATOM 589 CG GLU A 41 12.069 10.949 -10.533 1.00 0.00 C ATOM 590 CD GLU A 41 12.529 10.648 -11.946 1.00 0.00 C ATOM 591 OE1 GLU A 41 12.206 9.555 -12.456 1.00 0.00 O ATOM 592 OE2 GLU A 41 13.214 11.506 -12.542 1.00 0.00 O ATOM 0 H GLU A 41 11.014 11.914 -7.566 1.00 0.00 H new ATOM 0 HA GLU A 41 9.355 9.855 -8.663 1.00 0.00 H new ATOM 0 HB2 GLU A 41 10.520 9.487 -10.733 1.00 0.00 H new ATOM 0 HB3 GLU A 41 9.948 11.144 -10.732 1.00 0.00 H new ATOM 0 HG2 GLU A 41 12.117 12.024 -10.360 1.00 0.00 H new ATOM 0 HG3 GLU A 41 12.753 10.481 -9.825 1.00 0.00 H new ATOM 599 N GLY A 42 11.324 8.188 -8.291 1.00 0.00 N ATOM 600 CA GLY A 42 12.280 7.290 -7.671 1.00 0.00 C ATOM 601 C GLY A 42 11.610 6.218 -6.834 1.00 0.00 C ATOM 602 O GLY A 42 10.432 5.916 -7.027 1.00 0.00 O ATOM 0 H GLY A 42 10.634 7.733 -8.889 1.00 0.00 H new ATOM 0 HA2 GLY A 42 12.885 6.817 -8.445 1.00 0.00 H new ATOM 0 HA3 GLY A 42 12.960 7.865 -7.043 1.00 0.00 H new ATOM 606 N ARG A 43 12.362 5.640 -5.903 1.00 0.00 N ATOM 607 CA ARG A 43 11.835 4.593 -5.036 1.00 0.00 C ATOM 608 C ARG A 43 10.821 5.165 -4.049 1.00 0.00 C ATOM 609 O ARG A 43 9.873 4.485 -3.655 1.00 0.00 O ATOM 610 CB ARG A 43 12.973 3.909 -4.277 1.00 0.00 C ATOM 611 CG ARG A 43 13.797 4.862 -3.427 1.00 0.00 C ATOM 612 CD ARG A 43 15.084 4.210 -2.948 1.00 0.00 C ATOM 613 NE ARG A 43 16.001 3.933 -4.050 1.00 0.00 N ATOM 614 CZ ARG A 43 16.761 4.859 -4.624 1.00 0.00 C ATOM 615 NH1 ARG A 43 16.714 6.115 -4.201 1.00 0.00 N ATOM 616 NH2 ARG A 43 17.571 4.530 -5.623 1.00 0.00 N ATOM 0 H ARG A 43 13.338 5.879 -5.730 1.00 0.00 H new ATOM 0 HA ARG A 43 11.331 3.856 -5.662 1.00 0.00 H new ATOM 0 HB2 ARG A 43 12.556 3.132 -3.636 1.00 0.00 H new ATOM 0 HB3 ARG A 43 13.629 3.414 -4.992 1.00 0.00 H new ATOM 0 HG2 ARG A 43 14.034 5.755 -4.005 1.00 0.00 H new ATOM 0 HG3 ARG A 43 13.210 5.185 -2.567 1.00 0.00 H new ATOM 0 HD2 ARG A 43 15.573 4.862 -2.225 1.00 0.00 H new ATOM 0 HD3 ARG A 43 14.848 3.280 -2.430 1.00 0.00 H new ATOM 0 HE ARG A 43 16.061 2.976 -4.398 1.00 0.00 H new ATOM 0 HH11 ARG A 43 16.093 6.372 -3.433 1.00 0.00 H new ATOM 0 HH12 ARG A 43 17.299 6.824 -4.643 1.00 0.00 H new ATOM 0 HH21 ARG A 43 17.610 3.565 -5.951 1.00 0.00 H new ATOM 0 HH22 ARG A 43 18.154 5.242 -6.063 1.00 0.00 H new ATOM 630 N TRP A 44 11.028 6.415 -3.654 1.00 0.00 N ATOM 631 CA TRP A 44 10.133 7.077 -2.712 1.00 0.00 C ATOM 632 C TRP A 44 9.090 7.911 -3.447 1.00 0.00 C ATOM 633 O TRP A 44 8.662 8.958 -2.960 1.00 0.00 O ATOM 634 CB TRP A 44 10.931 7.965 -1.755 1.00 0.00 C ATOM 635 CG TRP A 44 12.096 7.262 -1.126 1.00 0.00 C ATOM 636 CD1 TRP A 44 13.415 7.597 -1.243 1.00 0.00 C ATOM 637 CD2 TRP A 44 12.047 6.105 -0.285 1.00 0.00 C ATOM 638 NE1 TRP A 44 14.189 6.718 -0.525 1.00 0.00 N ATOM 639 CE2 TRP A 44 13.373 5.793 0.073 1.00 0.00 C ATOM 640 CE3 TRP A 44 11.012 5.302 0.202 1.00 0.00 C ATOM 641 CZ2 TRP A 44 13.688 4.713 0.893 1.00 0.00 C ATOM 642 CZ3 TRP A 44 11.326 4.231 1.016 1.00 0.00 C ATOM 643 CH2 TRP A 44 12.655 3.945 1.356 1.00 0.00 C ATOM 0 H TRP A 44 11.808 6.991 -3.971 1.00 0.00 H new ATOM 0 HA TRP A 44 9.618 6.307 -2.138 1.00 0.00 H new ATOM 0 HB2 TRP A 44 11.292 8.839 -2.297 1.00 0.00 H new ATOM 0 HB3 TRP A 44 10.268 8.329 -0.970 1.00 0.00 H new ATOM 0 HD1 TRP A 44 13.794 8.431 -1.816 1.00 0.00 H new ATOM 0 HE1 TRP A 44 15.206 6.749 -0.449 1.00 0.00 H new ATOM 0 HE3 TRP A 44 9.985 5.515 -0.054 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 14.712 4.489 1.154 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 10.534 3.603 1.397 1.00 0.00 H new ATOM 0 HH2 TRP A 44 12.868 3.102 1.996 1.00 0.00 H new ATOM 654 N ARG A 45 8.683 7.441 -4.622 1.00 0.00 N ATOM 655 CA ARG A 45 7.690 8.145 -5.425 1.00 0.00 C ATOM 656 C ARG A 45 6.277 7.744 -5.015 1.00 0.00 C ATOM 657 O ARG A 45 6.019 6.585 -4.686 1.00 0.00 O ATOM 658 CB ARG A 45 7.904 7.852 -6.911 1.00 0.00 C ATOM 659 CG ARG A 45 7.405 6.482 -7.340 1.00 0.00 C ATOM 660 CD ARG A 45 7.166 6.421 -8.840 1.00 0.00 C ATOM 661 NE ARG A 45 5.818 6.855 -9.198 1.00 0.00 N ATOM 662 CZ ARG A 45 5.259 6.619 -10.379 1.00 0.00 C ATOM 663 NH1 ARG A 45 5.929 5.957 -11.313 1.00 0.00 N ATOM 664 NH2 ARG A 45 4.028 7.045 -10.629 1.00 0.00 N ATOM 0 H ARG A 45 9.026 6.576 -5.039 1.00 0.00 H new ATOM 0 HA ARG A 45 7.811 9.214 -5.252 1.00 0.00 H new ATOM 0 HB2 ARG A 45 7.395 8.615 -7.500 1.00 0.00 H new ATOM 0 HB3 ARG A 45 8.967 7.930 -7.138 1.00 0.00 H new ATOM 0 HG2 ARG A 45 8.133 5.723 -7.055 1.00 0.00 H new ATOM 0 HG3 ARG A 45 6.480 6.249 -6.813 1.00 0.00 H new ATOM 0 HD2 ARG A 45 7.896 7.050 -9.349 1.00 0.00 H new ATOM 0 HD3 ARG A 45 7.324 5.401 -9.191 1.00 0.00 H new ATOM 0 HE ARG A 45 5.276 7.368 -8.502 1.00 0.00 H new ATOM 0 HH11 ARG A 45 6.876 5.628 -11.125 1.00 0.00 H new ATOM 0 HH12 ARG A 45 5.497 5.777 -12.219 1.00 0.00 H new ATOM 0 HH21 ARG A 45 3.510 7.555 -9.914 1.00 0.00 H new ATOM 0 HH22 ARG A 45 3.600 6.863 -11.537 1.00 0.00 H new ATOM 678 N LEU A 46 5.364 8.709 -5.035 1.00 0.00 N ATOM 679 CA LEU A 46 3.975 8.457 -4.665 1.00 0.00 C ATOM 680 C LEU A 46 3.251 7.684 -5.763 1.00 0.00 C ATOM 681 O LEU A 46 3.009 8.210 -6.850 1.00 0.00 O ATOM 682 CB LEU A 46 3.252 9.777 -4.393 1.00 0.00 C ATOM 683 CG LEU A 46 2.046 9.701 -3.456 1.00 0.00 C ATOM 684 CD1 LEU A 46 1.675 11.086 -2.951 1.00 0.00 C ATOM 685 CD2 LEU A 46 0.863 9.053 -4.160 1.00 0.00 C ATOM 0 H LEU A 46 5.560 9.673 -5.303 1.00 0.00 H new ATOM 0 HA LEU A 46 3.970 7.853 -3.757 1.00 0.00 H new ATOM 0 HB2 LEU A 46 3.970 10.481 -3.972 1.00 0.00 H new ATOM 0 HB3 LEU A 46 2.921 10.190 -5.346 1.00 0.00 H new ATOM 0 HG LEU A 46 2.315 9.084 -2.599 1.00 0.00 H new ATOM 0 HD11 LEU A 46 0.815 11.012 -2.286 1.00 0.00 H new ATOM 0 HD12 LEU A 46 2.518 11.513 -2.408 1.00 0.00 H new ATOM 0 HD13 LEU A 46 1.426 11.727 -3.797 1.00 0.00 H new ATOM 0 HD21 LEU A 46 0.014 9.007 -3.478 1.00 0.00 H new ATOM 0 HD22 LEU A 46 0.593 9.643 -5.036 1.00 0.00 H new ATOM 0 HD23 LEU A 46 1.133 8.044 -4.471 1.00 0.00 H new ATOM 697 N ILE A 47 2.907 6.435 -5.471 1.00 0.00 N ATOM 698 CA ILE A 47 2.207 5.591 -6.431 1.00 0.00 C ATOM 699 C ILE A 47 0.746 5.404 -6.037 1.00 0.00 C ATOM 700 O ILE A 47 0.442 4.951 -4.933 1.00 0.00 O ATOM 701 CB ILE A 47 2.874 4.208 -6.557 1.00 0.00 C ATOM 702 CG1 ILE A 47 4.324 4.357 -7.022 1.00 0.00 C ATOM 703 CG2 ILE A 47 2.091 3.328 -7.520 1.00 0.00 C ATOM 704 CD1 ILE A 47 5.013 3.037 -7.286 1.00 0.00 C ATOM 0 H ILE A 47 3.102 5.985 -4.577 1.00 0.00 H new ATOM 0 HA ILE A 47 2.259 6.100 -7.394 1.00 0.00 H new ATOM 0 HB ILE A 47 2.874 3.731 -5.577 1.00 0.00 H new ATOM 0 HG12 ILE A 47 4.345 4.957 -7.932 1.00 0.00 H new ATOM 0 HG13 ILE A 47 4.885 4.905 -6.265 1.00 0.00 H new ATOM 0 HG21 ILE A 47 2.575 2.354 -7.598 1.00 0.00 H new ATOM 0 HG22 ILE A 47 1.074 3.199 -7.150 1.00 0.00 H new ATOM 0 HG23 ILE A 47 2.063 3.799 -8.502 1.00 0.00 H new ATOM 0 HD11 ILE A 47 6.037 3.220 -7.612 1.00 0.00 H new ATOM 0 HD12 ILE A 47 5.024 2.443 -6.372 1.00 0.00 H new ATOM 0 HD13 ILE A 47 4.476 2.495 -8.064 1.00 0.00 H new ATOM 716 N LEU A 48 -0.156 5.754 -6.948 1.00 0.00 N ATOM 717 CA LEU A 48 -1.587 5.624 -6.697 1.00 0.00 C ATOM 718 C LEU A 48 -2.162 4.421 -7.437 1.00 0.00 C ATOM 719 O LEU A 48 -1.799 4.151 -8.583 1.00 0.00 O ATOM 720 CB LEU A 48 -2.318 6.898 -7.125 1.00 0.00 C ATOM 721 CG LEU A 48 -2.112 8.122 -6.233 1.00 0.00 C ATOM 722 CD1 LEU A 48 -2.823 9.333 -6.816 1.00 0.00 C ATOM 723 CD2 LEU A 48 -2.605 7.841 -4.821 1.00 0.00 C ATOM 0 H LEU A 48 0.078 6.130 -7.867 1.00 0.00 H new ATOM 0 HA LEU A 48 -1.731 5.472 -5.627 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -2.000 7.153 -8.136 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -3.385 6.682 -7.171 1.00 0.00 H new ATOM 0 HG LEU A 48 -1.045 8.340 -6.188 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -2.665 10.195 -6.167 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -2.424 9.547 -7.807 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -3.891 9.127 -6.892 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -2.451 8.723 -4.199 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -3.667 7.598 -4.848 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -2.051 7.001 -4.403 1.00 0.00 H new ATOM 735 N CYS A 49 -3.063 3.701 -6.776 1.00 0.00 N ATOM 736 CA CYS A 49 -3.691 2.527 -7.371 1.00 0.00 C ATOM 737 C CYS A 49 -4.189 2.832 -8.780 1.00 0.00 C ATOM 738 O CYS A 49 -4.360 3.993 -9.152 1.00 0.00 O ATOM 739 CB CYS A 49 -4.853 2.048 -6.499 1.00 0.00 C ATOM 740 SG CYS A 49 -5.698 0.566 -7.136 1.00 0.00 S ATOM 0 H CYS A 49 -3.375 3.910 -5.828 1.00 0.00 H new ATOM 0 HA CYS A 49 -2.943 1.737 -7.433 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -4.479 1.837 -5.497 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -5.579 2.855 -6.405 1.00 0.00 H new ATOM 0 HG CYS A 49 -6.354 -0.008 -6.171 1.00 0.00 H new ATOM 745 N ALA A 50 -4.420 1.782 -9.561 1.00 0.00 N ATOM 746 CA ALA A 50 -4.901 1.936 -10.928 1.00 0.00 C ATOM 747 C ALA A 50 -6.348 1.473 -11.057 1.00 0.00 C ATOM 748 O ALA A 50 -7.203 2.204 -11.558 1.00 0.00 O ATOM 749 CB ALA A 50 -4.010 1.165 -11.891 1.00 0.00 C ATOM 0 H ALA A 50 -4.282 0.814 -9.270 1.00 0.00 H new ATOM 0 HA ALA A 50 -4.862 2.995 -11.183 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -4.381 1.289 -12.908 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -2.991 1.546 -11.828 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -4.019 0.107 -11.628 1.00 0.00 H new ATOM 755 N THR A 51 -6.617 0.254 -10.601 1.00 0.00 N ATOM 756 CA THR A 51 -7.960 -0.307 -10.667 1.00 0.00 C ATOM 757 C THR A 51 -9.000 0.696 -10.182 1.00 0.00 C ATOM 758 O THR A 51 -9.858 1.136 -10.948 1.00 0.00 O ATOM 759 CB THR A 51 -8.074 -1.593 -9.827 1.00 0.00 C ATOM 760 OG1 THR A 51 -7.173 -2.587 -10.328 1.00 0.00 O ATOM 761 CG2 THR A 51 -9.496 -2.132 -9.851 1.00 0.00 C ATOM 0 H THR A 51 -5.922 -0.364 -10.182 1.00 0.00 H new ATOM 0 HA THR A 51 -8.150 -0.547 -11.713 1.00 0.00 H new ATOM 0 HB THR A 51 -7.812 -1.352 -8.797 1.00 0.00 H new ATOM 0 HG1 THR A 51 -7.008 -3.258 -9.634 1.00 0.00 H new ATOM 0 HG21 THR A 51 -9.551 -3.040 -9.251 1.00 0.00 H new ATOM 0 HG22 THR A 51 -10.175 -1.385 -9.441 1.00 0.00 H new ATOM 0 HG23 THR A 51 -9.782 -2.358 -10.878 1.00 0.00 H new ATOM 769 N CYS A 52 -8.919 1.056 -8.906 1.00 0.00 N ATOM 770 CA CYS A 52 -9.852 2.009 -8.318 1.00 0.00 C ATOM 771 C CYS A 52 -9.207 3.384 -8.173 1.00 0.00 C ATOM 772 O CYS A 52 -9.819 4.404 -8.486 1.00 0.00 O ATOM 773 CB CYS A 52 -10.329 1.511 -6.952 1.00 0.00 C ATOM 774 SG CYS A 52 -9.040 1.523 -5.665 1.00 0.00 S ATOM 0 H CYS A 52 -8.215 0.701 -8.258 1.00 0.00 H new ATOM 0 HA CYS A 52 -10.709 2.098 -8.985 1.00 0.00 H new ATOM 0 HB2 CYS A 52 -11.163 2.131 -6.622 1.00 0.00 H new ATOM 0 HB3 CYS A 52 -10.710 0.496 -7.060 1.00 0.00 H new ATOM 0 HG CYS A 52 -7.907 1.149 -6.182 1.00 0.00 H new ATOM 779 N GLY A 53 -7.966 3.402 -7.696 1.00 0.00 N ATOM 780 CA GLY A 53 -7.258 4.657 -7.518 1.00 0.00 C ATOM 781 C GLY A 53 -7.659 5.373 -6.244 1.00 0.00 C ATOM 782 O GLY A 53 -7.864 6.587 -6.245 1.00 0.00 O ATOM 0 H GLY A 53 -7.438 2.571 -7.430 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -6.185 4.466 -7.501 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -7.453 5.305 -8.372 1.00 0.00 H new ATOM 786 N SER A 54 -7.774 4.621 -5.155 1.00 0.00 N ATOM 787 CA SER A 54 -8.160 5.191 -3.869 1.00 0.00 C ATOM 788 C SER A 54 -7.118 4.874 -2.800 1.00 0.00 C ATOM 789 O SER A 54 -7.447 4.715 -1.624 1.00 0.00 O ATOM 790 CB SER A 54 -9.527 4.656 -3.440 1.00 0.00 C ATOM 791 OG SER A 54 -9.543 3.239 -3.439 1.00 0.00 O ATOM 0 H SER A 54 -7.605 3.615 -5.137 1.00 0.00 H new ATOM 0 HA SER A 54 -8.221 6.273 -3.982 1.00 0.00 H new ATOM 0 HB2 SER A 54 -9.770 5.026 -2.444 1.00 0.00 H new ATOM 0 HB3 SER A 54 -10.296 5.031 -4.115 1.00 0.00 H new ATOM 0 HG SER A 54 -9.561 2.911 -4.362 1.00 0.00 H new ATOM 797 N HIS A 55 -5.860 4.782 -3.218 1.00 0.00 N ATOM 798 CA HIS A 55 -4.768 4.485 -2.297 1.00 0.00 C ATOM 799 C HIS A 55 -3.451 5.057 -2.812 1.00 0.00 C ATOM 800 O HIS A 55 -3.196 5.067 -4.016 1.00 0.00 O ATOM 801 CB HIS A 55 -4.638 2.974 -2.099 1.00 0.00 C ATOM 802 CG HIS A 55 -5.865 2.338 -1.520 1.00 0.00 C ATOM 803 ND1 HIS A 55 -6.873 1.805 -2.295 1.00 0.00 N ATOM 804 CD2 HIS A 55 -6.242 2.151 -0.234 1.00 0.00 C ATOM 805 CE1 HIS A 55 -7.817 1.318 -1.511 1.00 0.00 C ATOM 806 NE2 HIS A 55 -7.459 1.515 -0.255 1.00 0.00 N ATOM 0 H HIS A 55 -5.571 4.909 -4.188 1.00 0.00 H new ATOM 0 HA HIS A 55 -4.996 4.952 -1.339 1.00 0.00 H new ATOM 0 HB2 HIS A 55 -4.416 2.508 -3.059 1.00 0.00 H new ATOM 0 HB3 HIS A 55 -3.791 2.773 -1.443 1.00 0.00 H new ATOM 0 HD1 HIS A 55 -6.887 1.789 -3.315 1.00 0.00 H new ATOM 0 HD2 HIS A 55 -5.689 2.447 0.645 1.00 0.00 H new ATOM 0 HE1 HIS A 55 -8.727 0.840 -1.841 1.00 0.00 H new ATOM 815 N GLY A 56 -2.618 5.534 -1.892 1.00 0.00 N ATOM 816 CA GLY A 56 -1.339 6.103 -2.273 1.00 0.00 C ATOM 817 C GLY A 56 -0.223 5.705 -1.327 1.00 0.00 C ATOM 818 O GLY A 56 -0.306 5.941 -0.121 1.00 0.00 O ATOM 0 H GLY A 56 -2.806 5.536 -0.890 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -1.087 5.780 -3.283 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -1.421 7.190 -2.297 1.00 0.00 H new ATOM 822 N THR A 57 0.826 5.098 -1.874 1.00 0.00 N ATOM 823 CA THR A 57 1.962 4.664 -1.071 1.00 0.00 C ATOM 824 C THR A 57 3.249 4.676 -1.887 1.00 0.00 C ATOM 825 O THR A 57 3.218 4.798 -3.112 1.00 0.00 O ATOM 826 CB THR A 57 1.740 3.248 -0.503 1.00 0.00 C ATOM 827 OG1 THR A 57 2.467 3.092 0.720 1.00 0.00 O ATOM 828 CG2 THR A 57 2.185 2.190 -1.502 1.00 0.00 C ATOM 0 H THR A 57 0.912 4.896 -2.870 1.00 0.00 H new ATOM 0 HA THR A 57 2.053 5.369 -0.245 1.00 0.00 H new ATOM 0 HB THR A 57 0.675 3.119 -0.311 1.00 0.00 H new ATOM 0 HG1 THR A 57 3.405 2.889 0.520 1.00 0.00 H new ATOM 0 HG21 THR A 57 2.019 1.199 -1.080 1.00 0.00 H new ATOM 0 HG22 THR A 57 1.610 2.294 -2.422 1.00 0.00 H new ATOM 0 HG23 THR A 57 3.245 2.319 -1.720 1.00 0.00 H new ATOM 836 N HIS A 58 4.380 4.548 -1.201 1.00 0.00 N ATOM 837 CA HIS A 58 5.680 4.543 -1.864 1.00 0.00 C ATOM 838 C HIS A 58 5.817 3.332 -2.782 1.00 0.00 C ATOM 839 O HIS A 58 4.929 2.482 -2.840 1.00 0.00 O ATOM 840 CB HIS A 58 6.804 4.543 -0.828 1.00 0.00 C ATOM 841 CG HIS A 58 6.579 5.500 0.301 1.00 0.00 C ATOM 842 ND1 HIS A 58 5.688 5.260 1.326 1.00 0.00 N ATOM 843 CD2 HIS A 58 7.136 6.705 0.565 1.00 0.00 C ATOM 844 CE1 HIS A 58 5.706 6.276 2.169 1.00 0.00 C ATOM 845 NE2 HIS A 58 6.577 7.167 1.731 1.00 0.00 N ATOM 0 H HIS A 58 4.423 4.446 -0.187 1.00 0.00 H new ATOM 0 HA HIS A 58 5.755 5.446 -2.470 1.00 0.00 H new ATOM 0 HB2 HIS A 58 6.914 3.537 -0.424 1.00 0.00 H new ATOM 0 HB3 HIS A 58 7.743 4.792 -1.323 1.00 0.00 H new ATOM 0 HD2 HIS A 58 7.882 7.210 -0.031 1.00 0.00 H new ATOM 0 HE1 HIS A 58 5.109 6.364 3.065 1.00 0.00 H new ATOM 0 HE2 HIS A 58 6.798 8.053 2.185 1.00 0.00 H new ATOM 853 N ARG A 59 6.935 3.262 -3.497 1.00 0.00 N ATOM 854 CA ARG A 59 7.187 2.156 -4.413 1.00 0.00 C ATOM 855 C ARG A 59 7.695 0.930 -3.660 1.00 0.00 C ATOM 856 O ARG A 59 6.993 -0.074 -3.543 1.00 0.00 O ATOM 857 CB ARG A 59 8.204 2.571 -5.479 1.00 0.00 C ATOM 858 CG ARG A 59 8.220 1.656 -6.693 1.00 0.00 C ATOM 859 CD ARG A 59 9.145 0.468 -6.482 1.00 0.00 C ATOM 860 NE ARG A 59 10.532 0.881 -6.290 1.00 0.00 N ATOM 861 CZ ARG A 59 11.311 1.322 -7.272 1.00 0.00 C ATOM 862 NH1 ARG A 59 10.840 1.407 -8.508 1.00 0.00 N ATOM 863 NH2 ARG A 59 12.563 1.679 -7.018 1.00 0.00 N ATOM 0 H ARG A 59 7.680 3.957 -3.460 1.00 0.00 H new ATOM 0 HA ARG A 59 6.246 1.898 -4.898 1.00 0.00 H new ATOM 0 HB2 ARG A 59 7.983 3.588 -5.804 1.00 0.00 H new ATOM 0 HB3 ARG A 59 9.199 2.587 -5.034 1.00 0.00 H new ATOM 0 HG2 ARG A 59 7.210 1.301 -6.896 1.00 0.00 H new ATOM 0 HG3 ARG A 59 8.542 2.218 -7.570 1.00 0.00 H new ATOM 0 HD2 ARG A 59 8.813 -0.100 -5.613 1.00 0.00 H new ATOM 0 HD3 ARG A 59 9.081 -0.198 -7.342 1.00 0.00 H new ATOM 0 HE ARG A 59 10.925 0.828 -5.350 1.00 0.00 H new ATOM 0 HH11 ARG A 59 9.878 1.134 -8.707 1.00 0.00 H new ATOM 0 HH12 ARG A 59 11.440 1.746 -9.260 1.00 0.00 H new ATOM 0 HH21 ARG A 59 12.929 1.615 -6.068 1.00 0.00 H new ATOM 0 HH22 ARG A 59 13.160 2.017 -7.773 1.00 0.00 H new ATOM 877 N ASP A 60 8.919 1.021 -3.151 1.00 0.00 N ATOM 878 CA ASP A 60 9.521 -0.080 -2.408 1.00 0.00 C ATOM 879 C ASP A 60 8.664 -0.456 -1.203 1.00 0.00 C ATOM 880 O ASP A 60 8.629 -1.616 -0.791 1.00 0.00 O ATOM 881 CB ASP A 60 10.931 0.297 -1.949 1.00 0.00 C ATOM 882 CG ASP A 60 10.990 1.684 -1.340 1.00 0.00 C ATOM 883 OD1 ASP A 60 10.739 2.665 -2.071 1.00 0.00 O ATOM 884 OD2 ASP A 60 11.286 1.788 -0.131 1.00 0.00 O ATOM 0 H ASP A 60 9.513 1.845 -3.239 1.00 0.00 H new ATOM 0 HA ASP A 60 9.582 -0.943 -3.071 1.00 0.00 H new ATOM 0 HB2 ASP A 60 11.279 -0.433 -1.218 1.00 0.00 H new ATOM 0 HB3 ASP A 60 11.612 0.247 -2.799 1.00 0.00 H new ATOM 889 N CYS A 61 7.976 0.532 -0.642 1.00 0.00 N ATOM 890 CA CYS A 61 7.120 0.307 0.516 1.00 0.00 C ATOM 891 C CYS A 61 6.037 -0.720 0.201 1.00 0.00 C ATOM 892 O CYS A 61 5.673 -1.535 1.049 1.00 0.00 O ATOM 893 CB CYS A 61 6.477 1.621 0.965 1.00 0.00 C ATOM 894 SG CYS A 61 5.494 1.484 2.493 1.00 0.00 S ATOM 0 H CYS A 61 7.995 1.497 -0.971 1.00 0.00 H new ATOM 0 HA CYS A 61 7.740 -0.081 1.324 1.00 0.00 H new ATOM 0 HB2 CYS A 61 7.260 2.364 1.115 1.00 0.00 H new ATOM 0 HB3 CYS A 61 5.836 1.991 0.165 1.00 0.00 H new ATOM 0 HG CYS A 61 5.461 0.243 2.878 1.00 0.00 H new ATOM 899 N SER A 62 5.526 -0.676 -1.025 1.00 0.00 N ATOM 900 CA SER A 62 4.482 -1.600 -1.453 1.00 0.00 C ATOM 901 C SER A 62 5.083 -2.925 -1.910 1.00 0.00 C ATOM 902 O SER A 62 4.425 -3.719 -2.582 1.00 0.00 O ATOM 903 CB SER A 62 3.657 -0.983 -2.584 1.00 0.00 C ATOM 904 OG SER A 62 2.858 -1.962 -3.225 1.00 0.00 O ATOM 0 H SER A 62 5.818 -0.010 -1.740 1.00 0.00 H new ATOM 0 HA SER A 62 3.830 -1.792 -0.601 1.00 0.00 H new ATOM 0 HB2 SER A 62 3.020 -0.194 -2.185 1.00 0.00 H new ATOM 0 HB3 SER A 62 4.322 -0.518 -3.312 1.00 0.00 H new ATOM 0 HG SER A 62 2.138 -1.522 -3.724 1.00 0.00 H new ATOM 910 N SER A 63 6.339 -3.157 -1.541 1.00 0.00 N ATOM 911 CA SER A 63 7.032 -4.383 -1.916 1.00 0.00 C ATOM 912 C SER A 63 6.928 -4.629 -3.419 1.00 0.00 C ATOM 913 O SER A 63 6.582 -5.726 -3.858 1.00 0.00 O ATOM 914 CB SER A 63 6.453 -5.575 -1.152 1.00 0.00 C ATOM 915 OG SER A 63 7.439 -6.571 -0.937 1.00 0.00 O ATOM 0 H SER A 63 6.897 -2.511 -0.982 1.00 0.00 H new ATOM 0 HA SER A 63 8.084 -4.270 -1.656 1.00 0.00 H new ATOM 0 HB2 SER A 63 6.056 -5.239 -0.194 1.00 0.00 H new ATOM 0 HB3 SER A 63 5.619 -5.999 -1.711 1.00 0.00 H new ATOM 0 HG SER A 63 7.044 -7.321 -0.446 1.00 0.00 H new ATOM 921 N LEU A 64 7.229 -3.599 -4.202 1.00 0.00 N ATOM 922 CA LEU A 64 7.170 -3.701 -5.656 1.00 0.00 C ATOM 923 C LEU A 64 8.557 -3.944 -6.242 1.00 0.00 C ATOM 924 O LEU A 64 9.534 -4.091 -5.508 1.00 0.00 O ATOM 925 CB LEU A 64 6.569 -2.426 -6.252 1.00 0.00 C ATOM 926 CG LEU A 64 5.165 -2.058 -5.771 1.00 0.00 C ATOM 927 CD1 LEU A 64 4.839 -0.616 -6.128 1.00 0.00 C ATOM 928 CD2 LEU A 64 4.131 -3.003 -6.366 1.00 0.00 C ATOM 0 H LEU A 64 7.516 -2.684 -3.855 1.00 0.00 H new ATOM 0 HA LEU A 64 6.535 -4.549 -5.910 1.00 0.00 H new ATOM 0 HB2 LEU A 64 7.237 -1.594 -6.029 1.00 0.00 H new ATOM 0 HB3 LEU A 64 6.544 -2.533 -7.336 1.00 0.00 H new ATOM 0 HG LEU A 64 5.137 -2.158 -4.686 1.00 0.00 H new ATOM 0 HD11 LEU A 64 3.836 -0.372 -5.778 1.00 0.00 H new ATOM 0 HD12 LEU A 64 5.561 0.049 -5.653 1.00 0.00 H new ATOM 0 HD13 LEU A 64 4.886 -0.489 -7.210 1.00 0.00 H new ATOM 0 HD21 LEU A 64 3.138 -2.725 -6.012 1.00 0.00 H new ATOM 0 HD22 LEU A 64 4.160 -2.936 -7.454 1.00 0.00 H new ATOM 0 HD23 LEU A 64 4.353 -4.025 -6.059 1.00 0.00 H new ATOM 940 N ARG A 65 8.635 -3.984 -7.568 1.00 0.00 N ATOM 941 CA ARG A 65 9.902 -4.209 -8.253 1.00 0.00 C ATOM 942 C ARG A 65 10.482 -2.895 -8.768 1.00 0.00 C ATOM 943 O ARG A 65 9.787 -1.887 -8.890 1.00 0.00 O ATOM 944 CB ARG A 65 9.712 -5.186 -9.415 1.00 0.00 C ATOM 945 CG ARG A 65 9.946 -6.638 -9.034 1.00 0.00 C ATOM 946 CD ARG A 65 9.067 -7.057 -7.866 1.00 0.00 C ATOM 947 NE ARG A 65 8.738 -8.479 -7.911 1.00 0.00 N ATOM 948 CZ ARG A 65 9.535 -9.433 -7.443 1.00 0.00 C ATOM 949 NH1 ARG A 65 10.701 -9.118 -6.897 1.00 0.00 N ATOM 950 NH2 ARG A 65 9.165 -10.705 -7.520 1.00 0.00 N ATOM 0 H ARG A 65 7.835 -3.863 -8.190 1.00 0.00 H new ATOM 0 HA ARG A 65 10.602 -4.639 -7.537 1.00 0.00 H new ATOM 0 HB2 ARG A 65 8.700 -5.080 -9.806 1.00 0.00 H new ATOM 0 HB3 ARG A 65 10.395 -4.916 -10.221 1.00 0.00 H new ATOM 0 HG2 ARG A 65 9.741 -7.278 -9.892 1.00 0.00 H new ATOM 0 HG3 ARG A 65 10.994 -6.782 -8.772 1.00 0.00 H new ATOM 0 HD2 ARG A 65 9.577 -6.833 -6.929 1.00 0.00 H new ATOM 0 HD3 ARG A 65 8.148 -6.472 -7.876 1.00 0.00 H new ATOM 0 HE ARG A 65 7.847 -8.755 -8.324 1.00 0.00 H new ATOM 0 HH11 ARG A 65 10.988 -8.141 -6.835 1.00 0.00 H new ATOM 0 HH12 ARG A 65 11.311 -9.852 -6.538 1.00 0.00 H new ATOM 0 HH21 ARG A 65 8.268 -10.951 -7.939 1.00 0.00 H new ATOM 0 HH22 ARG A 65 9.778 -11.437 -7.160 1.00 0.00 H new ATOM 964 N PRO A 66 11.787 -2.905 -9.077 1.00 0.00 N ATOM 965 CA PRO A 66 12.490 -1.722 -9.584 1.00 0.00 C ATOM 966 C PRO A 66 12.057 -1.353 -10.999 1.00 0.00 C ATOM 967 O PRO A 66 12.400 -0.285 -11.504 1.00 0.00 O ATOM 968 CB PRO A 66 13.960 -2.149 -9.568 1.00 0.00 C ATOM 969 CG PRO A 66 13.924 -3.635 -9.675 1.00 0.00 C ATOM 970 CD PRO A 66 12.678 -4.072 -8.956 1.00 0.00 C ATOM 0 HA PRO A 66 12.283 -0.836 -8.984 1.00 0.00 H new ATOM 0 HB2 PRO A 66 14.510 -1.706 -10.398 1.00 0.00 H new ATOM 0 HB3 PRO A 66 14.455 -1.830 -8.651 1.00 0.00 H new ATOM 0 HG2 PRO A 66 13.904 -3.951 -10.718 1.00 0.00 H new ATOM 0 HG3 PRO A 66 14.811 -4.080 -9.224 1.00 0.00 H new ATOM 0 HD2 PRO A 66 12.241 -4.960 -9.413 1.00 0.00 H new ATOM 0 HD3 PRO A 66 12.881 -4.317 -7.913 1.00 0.00 H new ATOM 978 N ASN A 67 11.302 -2.244 -11.633 1.00 0.00 N ATOM 979 CA ASN A 67 10.823 -2.011 -12.990 1.00 0.00 C ATOM 980 C ASN A 67 9.346 -2.375 -13.116 1.00 0.00 C ATOM 981 O ASN A 67 8.932 -3.004 -14.090 1.00 0.00 O ATOM 982 CB ASN A 67 11.646 -2.824 -13.991 1.00 0.00 C ATOM 983 CG ASN A 67 12.869 -2.072 -14.480 1.00 0.00 C ATOM 984 OD1 ASN A 67 13.973 -2.260 -13.968 1.00 0.00 O ATOM 985 ND2 ASN A 67 12.677 -1.215 -15.475 1.00 0.00 N ATOM 0 H ASN A 67 11.009 -3.133 -11.229 1.00 0.00 H new ATOM 0 HA ASN A 67 10.938 -0.950 -13.211 1.00 0.00 H new ATOM 0 HB2 ASN A 67 11.960 -3.758 -13.525 1.00 0.00 H new ATOM 0 HB3 ASN A 67 11.020 -3.087 -14.843 1.00 0.00 H new ATOM 0 HD21 ASN A 67 13.462 -0.680 -15.846 1.00 0.00 H new ATOM 0 HD22 ASN A 67 11.744 -1.091 -15.869 1.00 0.00 H new ATOM 992 N SER A 68 8.557 -1.974 -12.124 1.00 0.00 N ATOM 993 CA SER A 68 7.127 -2.260 -12.121 1.00 0.00 C ATOM 994 C SER A 68 6.386 -1.332 -13.078 1.00 0.00 C ATOM 995 O SER A 68 6.934 -0.331 -13.542 1.00 0.00 O ATOM 996 CB SER A 68 6.559 -2.114 -10.708 1.00 0.00 C ATOM 997 OG SER A 68 5.148 -2.240 -10.711 1.00 0.00 O ATOM 0 H SER A 68 8.884 -1.450 -11.312 1.00 0.00 H new ATOM 0 HA SER A 68 6.986 -3.287 -12.457 1.00 0.00 H new ATOM 0 HB2 SER A 68 6.994 -2.873 -10.058 1.00 0.00 H new ATOM 0 HB3 SER A 68 6.840 -1.144 -10.298 1.00 0.00 H new ATOM 0 HG SER A 68 4.809 -2.145 -9.796 1.00 0.00 H new ATOM 1003 N LYS A 69 5.135 -1.670 -13.371 1.00 0.00 N ATOM 1004 CA LYS A 69 4.315 -0.869 -14.271 1.00 0.00 C ATOM 1005 C LYS A 69 3.182 -0.185 -13.512 1.00 0.00 C ATOM 1006 O LYS A 69 3.056 1.040 -13.534 1.00 0.00 O ATOM 1007 CB LYS A 69 3.740 -1.745 -15.387 1.00 0.00 C ATOM 1008 CG LYS A 69 4.798 -2.493 -16.179 1.00 0.00 C ATOM 1009 CD LYS A 69 4.188 -3.254 -17.343 1.00 0.00 C ATOM 1010 CE LYS A 69 3.752 -4.652 -16.929 1.00 0.00 C ATOM 1011 NZ LYS A 69 2.344 -4.673 -16.444 1.00 0.00 N ATOM 0 H LYS A 69 4.666 -2.495 -12.997 1.00 0.00 H new ATOM 0 HA LYS A 69 4.949 -0.100 -14.712 1.00 0.00 H new ATOM 0 HB2 LYS A 69 3.047 -2.465 -14.952 1.00 0.00 H new ATOM 0 HB3 LYS A 69 3.163 -1.119 -16.068 1.00 0.00 H new ATOM 0 HG2 LYS A 69 5.540 -1.788 -16.553 1.00 0.00 H new ATOM 0 HG3 LYS A 69 5.321 -3.188 -15.523 1.00 0.00 H new ATOM 0 HD2 LYS A 69 3.330 -2.704 -17.729 1.00 0.00 H new ATOM 0 HD3 LYS A 69 4.913 -3.323 -18.154 1.00 0.00 H new ATOM 0 HE2 LYS A 69 3.854 -5.330 -17.776 1.00 0.00 H new ATOM 0 HE3 LYS A 69 4.412 -5.021 -16.144 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 1.931 -5.611 -16.619 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 2.325 -4.471 -15.424 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 1.792 -3.951 -16.950 1.00 0.00 H new ATOM 1025 N LYS A 70 2.361 -0.984 -12.839 1.00 0.00 N ATOM 1026 CA LYS A 70 1.240 -0.456 -12.070 1.00 0.00 C ATOM 1027 C LYS A 70 1.094 -1.195 -10.744 1.00 0.00 C ATOM 1028 O LYS A 70 1.549 -2.330 -10.602 1.00 0.00 O ATOM 1029 CB LYS A 70 -0.057 -0.572 -12.875 1.00 0.00 C ATOM 1030 CG LYS A 70 -0.554 -1.999 -13.026 1.00 0.00 C ATOM 1031 CD LYS A 70 -2.070 -2.058 -13.094 1.00 0.00 C ATOM 1032 CE LYS A 70 -2.682 -2.288 -11.721 1.00 0.00 C ATOM 1033 NZ LYS A 70 -2.291 -1.224 -10.755 1.00 0.00 N ATOM 0 H LYS A 70 2.451 -2.000 -12.810 1.00 0.00 H new ATOM 0 HA LYS A 70 1.439 0.595 -11.861 1.00 0.00 H new ATOM 0 HB2 LYS A 70 -0.830 0.024 -12.390 1.00 0.00 H new ATOM 0 HB3 LYS A 70 0.100 -0.144 -13.865 1.00 0.00 H new ATOM 0 HG2 LYS A 70 -0.131 -2.439 -13.929 1.00 0.00 H new ATOM 0 HG3 LYS A 70 -0.203 -2.598 -12.186 1.00 0.00 H new ATOM 0 HD2 LYS A 70 -2.453 -1.127 -13.513 1.00 0.00 H new ATOM 0 HD3 LYS A 70 -2.374 -2.859 -13.768 1.00 0.00 H new ATOM 0 HE2 LYS A 70 -3.768 -2.319 -11.808 1.00 0.00 H new ATOM 0 HE3 LYS A 70 -2.365 -3.259 -11.340 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 -2.993 -1.176 -9.989 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 -1.357 -1.444 -10.355 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 -2.250 -0.308 -11.245 1.00 0.00 H new ATOM 1047 N TRP A 71 0.458 -0.544 -9.776 1.00 0.00 N ATOM 1048 CA TRP A 71 0.252 -1.141 -8.462 1.00 0.00 C ATOM 1049 C TRP A 71 -1.226 -1.138 -8.088 1.00 0.00 C ATOM 1050 O TRP A 71 -1.965 -0.223 -8.450 1.00 0.00 O ATOM 1051 CB TRP A 71 1.059 -0.385 -7.404 1.00 0.00 C ATOM 1052 CG TRP A 71 0.484 -0.499 -6.025 1.00 0.00 C ATOM 1053 CD1 TRP A 71 0.551 -1.582 -5.195 1.00 0.00 C ATOM 1054 CD2 TRP A 71 -0.248 0.508 -5.316 1.00 0.00 C ATOM 1055 NE1 TRP A 71 -0.095 -1.309 -4.014 1.00 0.00 N ATOM 1056 CE2 TRP A 71 -0.593 -0.034 -4.062 1.00 0.00 C ATOM 1057 CE3 TRP A 71 -0.643 1.814 -5.617 1.00 0.00 C ATOM 1058 CZ2 TRP A 71 -1.314 0.686 -3.114 1.00 0.00 C ATOM 1059 CZ3 TRP A 71 -1.359 2.527 -4.675 1.00 0.00 C ATOM 1060 CH2 TRP A 71 -1.689 1.962 -3.435 1.00 0.00 C ATOM 0 H TRP A 71 0.077 0.397 -9.877 1.00 0.00 H new ATOM 0 HA TRP A 71 0.595 -2.175 -8.502 1.00 0.00 H new ATOM 0 HB2 TRP A 71 2.081 -0.765 -7.396 1.00 0.00 H new ATOM 0 HB3 TRP A 71 1.112 0.668 -7.682 1.00 0.00 H new ATOM 0 HD1 TRP A 71 1.040 -2.515 -5.432 1.00 0.00 H new ATOM 0 HE1 TRP A 71 -0.189 -1.952 -3.228 1.00 0.00 H new ATOM 0 HE3 TRP A 71 -0.393 2.258 -6.569 1.00 0.00 H new ATOM 0 HZ2 TRP A 71 -1.569 0.253 -2.158 1.00 0.00 H new ATOM 0 HZ3 TRP A 71 -1.670 3.537 -4.898 1.00 0.00 H new ATOM 0 HH2 TRP A 71 -2.250 2.545 -2.720 1.00 0.00 H new ATOM 1071 N GLU A 72 -1.650 -2.168 -7.363 1.00 0.00 N ATOM 1072 CA GLU A 72 -3.042 -2.284 -6.942 1.00 0.00 C ATOM 1073 C GLU A 72 -3.151 -2.287 -5.420 1.00 0.00 C ATOM 1074 O GLU A 72 -2.373 -2.948 -4.732 1.00 0.00 O ATOM 1075 CB GLU A 72 -3.666 -3.559 -7.512 1.00 0.00 C ATOM 1076 CG GLU A 72 -4.232 -3.386 -8.912 1.00 0.00 C ATOM 1077 CD GLU A 72 -4.721 -4.692 -9.508 1.00 0.00 C ATOM 1078 OE1 GLU A 72 -4.158 -5.751 -9.160 1.00 0.00 O ATOM 1079 OE2 GLU A 72 -5.667 -4.654 -10.323 1.00 0.00 O ATOM 0 H GLU A 72 -1.051 -2.934 -7.055 1.00 0.00 H new ATOM 0 HA GLU A 72 -3.585 -1.420 -7.326 1.00 0.00 H new ATOM 0 HB2 GLU A 72 -2.912 -4.346 -7.529 1.00 0.00 H new ATOM 0 HB3 GLU A 72 -4.462 -3.893 -6.846 1.00 0.00 H new ATOM 0 HG2 GLU A 72 -5.056 -2.674 -8.881 1.00 0.00 H new ATOM 0 HG3 GLU A 72 -3.466 -2.959 -9.560 1.00 0.00 H new ATOM 1086 N CYS A 73 -4.123 -1.544 -4.901 1.00 0.00 N ATOM 1087 CA CYS A 73 -4.335 -1.459 -3.461 1.00 0.00 C ATOM 1088 C CYS A 73 -4.817 -2.795 -2.903 1.00 0.00 C ATOM 1089 O CYS A 73 -5.272 -3.663 -3.647 1.00 0.00 O ATOM 1090 CB CYS A 73 -5.352 -0.363 -3.138 1.00 0.00 C ATOM 1091 SG CYS A 73 -7.062 -0.769 -3.617 1.00 0.00 S ATOM 0 H CYS A 73 -4.776 -0.992 -5.457 1.00 0.00 H new ATOM 0 HA CYS A 73 -3.383 -1.211 -2.993 1.00 0.00 H new ATOM 0 HB2 CYS A 73 -5.324 -0.161 -2.067 1.00 0.00 H new ATOM 0 HB3 CYS A 73 -5.053 0.555 -3.643 1.00 0.00 H new ATOM 0 HG CYS A 73 -7.544 0.186 -4.355 1.00 0.00 H new ATOM 1096 N ASN A 74 -4.714 -2.952 -1.587 1.00 0.00 N ATOM 1097 CA ASN A 74 -5.138 -4.182 -0.928 1.00 0.00 C ATOM 1098 C ASN A 74 -6.554 -4.564 -1.349 1.00 0.00 C ATOM 1099 O ASN A 74 -6.784 -5.654 -1.872 1.00 0.00 O ATOM 1100 CB ASN A 74 -5.072 -4.020 0.592 1.00 0.00 C ATOM 1101 CG ASN A 74 -4.854 -5.341 1.305 1.00 0.00 C ATOM 1102 OD1 ASN A 74 -4.316 -6.287 0.731 1.00 0.00 O ATOM 1103 ND2 ASN A 74 -5.273 -5.410 2.563 1.00 0.00 N ATOM 0 H ASN A 74 -4.341 -2.243 -0.956 1.00 0.00 H new ATOM 0 HA ASN A 74 -4.460 -4.980 -1.231 1.00 0.00 H new ATOM 0 HB2 ASN A 74 -4.264 -3.335 0.847 1.00 0.00 H new ATOM 0 HB3 ASN A 74 -5.998 -3.567 0.947 1.00 0.00 H new ATOM 0 HD21 ASN A 74 -5.154 -6.273 3.094 1.00 0.00 H new ATOM 0 HD22 ASN A 74 -5.714 -4.600 2.999 1.00 0.00 H new ATOM 1110 N GLU A 75 -7.499 -3.657 -1.118 1.00 0.00 N ATOM 1111 CA GLU A 75 -8.892 -3.900 -1.474 1.00 0.00 C ATOM 1112 C GLU A 75 -8.996 -4.578 -2.837 1.00 0.00 C ATOM 1113 O GLU A 75 -9.782 -5.508 -3.023 1.00 0.00 O ATOM 1114 CB GLU A 75 -9.675 -2.585 -1.485 1.00 0.00 C ATOM 1115 CG GLU A 75 -11.171 -2.769 -1.675 1.00 0.00 C ATOM 1116 CD GLU A 75 -11.742 -3.861 -0.790 1.00 0.00 C ATOM 1117 OE1 GLU A 75 -11.345 -3.933 0.392 1.00 0.00 O ATOM 1118 OE2 GLU A 75 -12.584 -4.642 -1.279 1.00 0.00 O ATOM 0 H GLU A 75 -7.325 -2.749 -0.687 1.00 0.00 H new ATOM 0 HA GLU A 75 -9.321 -4.564 -0.724 1.00 0.00 H new ATOM 0 HB2 GLU A 75 -9.498 -2.059 -0.547 1.00 0.00 H new ATOM 0 HB3 GLU A 75 -9.291 -1.950 -2.284 1.00 0.00 H new ATOM 0 HG2 GLU A 75 -11.679 -1.829 -1.459 1.00 0.00 H new ATOM 0 HG3 GLU A 75 -11.374 -3.009 -2.719 1.00 0.00 H new ATOM 1125 N CYS A 76 -8.198 -4.105 -3.788 1.00 0.00 N ATOM 1126 CA CYS A 76 -8.199 -4.663 -5.135 1.00 0.00 C ATOM 1127 C CYS A 76 -7.479 -6.009 -5.167 1.00 0.00 C ATOM 1128 O CYS A 76 -8.059 -7.027 -5.548 1.00 0.00 O ATOM 1129 CB CYS A 76 -7.532 -3.693 -6.113 1.00 0.00 C ATOM 1130 SG CYS A 76 -8.506 -2.190 -6.448 1.00 0.00 S ATOM 0 H CYS A 76 -7.542 -3.336 -3.651 1.00 0.00 H new ATOM 0 HA CYS A 76 -9.235 -4.817 -5.436 1.00 0.00 H new ATOM 0 HB2 CYS A 76 -6.560 -3.402 -5.714 1.00 0.00 H new ATOM 0 HB3 CYS A 76 -7.348 -4.211 -7.054 1.00 0.00 H new ATOM 0 HG CYS A 76 -8.254 -1.297 -5.537 1.00 0.00 H new ATOM 1135 N LEU A 77 -6.213 -6.006 -4.765 1.00 0.00 N ATOM 1136 CA LEU A 77 -5.413 -7.226 -4.747 1.00 0.00 C ATOM 1137 C LEU A 77 -6.264 -8.428 -4.350 1.00 0.00 C ATOM 1138 O LEU A 77 -7.279 -8.303 -3.666 1.00 0.00 O ATOM 1139 CB LEU A 77 -4.239 -7.075 -3.778 1.00 0.00 C ATOM 1140 CG LEU A 77 -3.069 -6.222 -4.269 1.00 0.00 C ATOM 1141 CD1 LEU A 77 -2.071 -5.988 -3.146 1.00 0.00 C ATOM 1142 CD2 LEU A 77 -2.390 -6.884 -5.459 1.00 0.00 C ATOM 0 H LEU A 77 -5.718 -5.173 -4.447 1.00 0.00 H new ATOM 0 HA LEU A 77 -5.027 -7.394 -5.752 1.00 0.00 H new ATOM 0 HB2 LEU A 77 -4.613 -6.643 -2.850 1.00 0.00 H new ATOM 0 HB3 LEU A 77 -3.862 -8.069 -3.538 1.00 0.00 H new ATOM 0 HG LEU A 77 -3.458 -5.255 -4.589 1.00 0.00 H new ATOM 0 HD11 LEU A 77 -1.245 -5.379 -3.514 1.00 0.00 H new ATOM 0 HD12 LEU A 77 -2.564 -5.471 -2.323 1.00 0.00 H new ATOM 0 HD13 LEU A 77 -1.687 -6.946 -2.795 1.00 0.00 H new ATOM 0 HD21 LEU A 77 -1.560 -6.263 -5.796 1.00 0.00 H new ATOM 0 HD22 LEU A 77 -2.015 -7.864 -5.165 1.00 0.00 H new ATOM 0 HD23 LEU A 77 -3.109 -6.999 -6.270 1.00 0.00 H new