USER MOD reduce.3.24.130724 H: found=0, std=0, add=418, rem=0, adj=16 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 -155:sc= 0.546 USER MOD Set 1.2: A 52 CYS SG : rot 180:sc= -0.129 USER MOD Set 1.3: A 55 HIS : no HE2:sc= -1.48 K(o=0.9,f=0.2) USER MOD Set 1.4: A 73 CYS SG : rot -43:sc= 1.7 USER MOD Set 1.5: A 76 CYS SG : rot 68:sc= 0.262 USER MOD Set 2.1: A 24 CYS SG : rot 89:sc= 0.191 USER MOD Set 2.2: A 29 CYS SG : rot 55:sc= 0.304 USER MOD Set 2.3: A 61 CYS SG : rot -1:sc= -5.31! USER MOD Single : A 23 HIS : no HD1:sc= -0.0782 X(o=-0.078,f=-0.082) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 GLN : amide:sc= -0.351 X(o=-0.35,f=-0.57) USER MOD Single : A 37 SER OG : rot 9:sc= -0.262 USER MOD Single : A 51 THR OG1 : rot 180:sc= -0.439 USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 57 THR OG1 : rot -80:sc= -0.334 USER MOD Single : A 58 HIS : no HD1:sc= -4.53! C(o=-4.5!,f=-5.4!) USER MOD Single : A 62 SER OG : rot 166:sc= 0.912 USER MOD Single : A 63 SER OG : rot 180:sc= 0 USER MOD Single : A 67 ASN : amide:sc= -0.217 K(o=-0.22,f=-3.8!) USER MOD Single : A 68 SER OG : rot -74:sc= 0.0224 USER MOD Single : A 69 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 70 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 74 ASN : amide:sc= -1.56! C(o=-1.6!,f=-4.7!) USER MOD ----------------------------------------------------------------- ATOM 294 N ARG A 22 -3.376 10.550 -0.500 1.00 0.00 N ATOM 295 CA ARG A 22 -2.002 10.125 -0.255 1.00 0.00 C ATOM 296 C ARG A 22 -1.849 9.567 1.157 1.00 0.00 C ATOM 297 O ARG A 22 -1.561 10.304 2.100 1.00 0.00 O ATOM 298 CB ARG A 22 -1.040 11.297 -0.458 1.00 0.00 C ATOM 299 CG ARG A 22 -1.630 12.644 -0.073 1.00 0.00 C ATOM 300 CD ARG A 22 -0.544 13.650 0.271 1.00 0.00 C ATOM 301 NE ARG A 22 0.021 14.275 -0.922 1.00 0.00 N ATOM 302 CZ ARG A 22 1.227 14.832 -0.959 1.00 0.00 C ATOM 303 NH1 ARG A 22 1.990 14.841 0.125 1.00 0.00 N ATOM 304 NH2 ARG A 22 1.671 15.381 -2.083 1.00 0.00 N ATOM 0 HA ARG A 22 -1.760 9.336 -0.967 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -0.139 11.123 0.131 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -0.736 11.329 -1.504 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -2.234 13.026 -0.896 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -2.296 12.520 0.781 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -0.957 14.420 0.923 1.00 0.00 H new ATOM 0 HD3 ARG A 22 0.249 13.151 0.829 1.00 0.00 H new ATOM 0 HE ARG A 22 -0.541 14.284 -1.773 1.00 0.00 H new ATOM 0 HH11 ARG A 22 1.652 14.420 0.990 1.00 0.00 H new ATOM 0 HH12 ARG A 22 2.915 15.269 0.094 1.00 0.00 H new ATOM 0 HH21 ARG A 22 1.086 15.376 -2.919 1.00 0.00 H new ATOM 0 HH22 ARG A 22 2.597 15.808 -2.111 1.00 0.00 H new ATOM 318 N HIS A 23 -2.045 8.259 1.295 1.00 0.00 N ATOM 319 CA HIS A 23 -1.928 7.601 2.591 1.00 0.00 C ATOM 320 C HIS A 23 -1.269 6.233 2.449 1.00 0.00 C ATOM 321 O HIS A 23 -1.860 5.301 1.903 1.00 0.00 O ATOM 322 CB HIS A 23 -3.306 7.451 3.236 1.00 0.00 C ATOM 323 CG HIS A 23 -3.966 8.759 3.551 1.00 0.00 C ATOM 324 ND1 HIS A 23 -4.855 9.377 2.698 1.00 0.00 N ATOM 325 CD2 HIS A 23 -3.862 9.565 4.633 1.00 0.00 C ATOM 326 CE1 HIS A 23 -5.269 10.508 3.241 1.00 0.00 C ATOM 327 NE2 HIS A 23 -4.682 10.645 4.416 1.00 0.00 N ATOM 0 H HIS A 23 -2.285 7.635 0.525 1.00 0.00 H new ATOM 0 HA HIS A 23 -1.301 8.222 3.230 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -3.951 6.880 2.568 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -3.207 6.873 4.155 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -3.248 9.391 5.505 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -5.968 11.202 2.799 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -4.816 11.426 5.058 1.00 0.00 H new ATOM 336 N CYS A 24 -0.040 6.119 2.943 1.00 0.00 N ATOM 337 CA CYS A 24 0.701 4.866 2.870 1.00 0.00 C ATOM 338 C CYS A 24 -0.137 3.707 3.401 1.00 0.00 C ATOM 339 O CYS A 24 -0.297 3.546 4.611 1.00 0.00 O ATOM 340 CB CYS A 24 2.004 4.973 3.663 1.00 0.00 C ATOM 341 SG CYS A 24 2.807 3.372 3.994 1.00 0.00 S ATOM 0 H CYS A 24 0.463 6.880 3.398 1.00 0.00 H new ATOM 0 HA CYS A 24 0.936 4.672 1.823 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.699 5.609 3.115 1.00 0.00 H new ATOM 0 HB3 CYS A 24 1.799 5.468 4.612 1.00 0.00 H new ATOM 0 HG CYS A 24 3.614 3.081 3.017 1.00 0.00 H new ATOM 346 N ASP A 25 -0.669 2.902 2.488 1.00 0.00 N ATOM 347 CA ASP A 25 -1.490 1.756 2.864 1.00 0.00 C ATOM 348 C ASP A 25 -0.801 0.448 2.489 1.00 0.00 C ATOM 349 O ASP A 25 -1.454 -0.579 2.308 1.00 0.00 O ATOM 350 CB ASP A 25 -2.859 1.838 2.187 1.00 0.00 C ATOM 351 CG ASP A 25 -3.798 0.739 2.644 1.00 0.00 C ATOM 352 OD1 ASP A 25 -3.793 0.418 3.851 1.00 0.00 O ATOM 353 OD2 ASP A 25 -4.539 0.201 1.795 1.00 0.00 O ATOM 0 H ASP A 25 -0.547 3.021 1.482 1.00 0.00 H new ATOM 0 HA ASP A 25 -1.626 1.777 3.945 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -3.309 2.808 2.400 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -2.731 1.776 1.106 1.00 0.00 H new ATOM 358 N ALA A 26 0.522 0.494 2.374 1.00 0.00 N ATOM 359 CA ALA A 26 1.300 -0.688 2.022 1.00 0.00 C ATOM 360 C ALA A 26 1.442 -1.627 3.215 1.00 0.00 C ATOM 361 O ALA A 26 1.129 -1.276 4.352 1.00 0.00 O ATOM 362 CB ALA A 26 2.670 -0.282 1.500 1.00 0.00 C ATOM 0 H ALA A 26 1.078 1.337 2.519 1.00 0.00 H new ATOM 0 HA ALA A 26 0.768 -1.222 1.235 1.00 0.00 H new ATOM 0 HB1 ALA A 26 3.240 -1.174 1.241 1.00 0.00 H new ATOM 0 HB2 ALA A 26 2.552 0.342 0.614 1.00 0.00 H new ATOM 0 HB3 ALA A 26 3.202 0.277 2.270 1.00 0.00 H new ATOM 368 N PRO A 27 1.926 -2.850 2.951 1.00 0.00 N ATOM 369 CA PRO A 27 2.121 -3.865 3.991 1.00 0.00 C ATOM 370 C PRO A 27 3.261 -3.511 4.940 1.00 0.00 C ATOM 371 O PRO A 27 3.102 -3.558 6.160 1.00 0.00 O ATOM 372 CB PRO A 27 2.459 -5.128 3.195 1.00 0.00 C ATOM 373 CG PRO A 27 3.034 -4.626 1.915 1.00 0.00 C ATOM 374 CD PRO A 27 2.320 -3.336 1.619 1.00 0.00 C ATOM 0 HA PRO A 27 1.243 -3.969 4.629 1.00 0.00 H new ATOM 0 HB2 PRO A 27 3.172 -5.755 3.731 1.00 0.00 H new ATOM 0 HB3 PRO A 27 1.571 -5.735 3.019 1.00 0.00 H new ATOM 0 HG2 PRO A 27 4.108 -4.466 2.006 1.00 0.00 H new ATOM 0 HG3 PRO A 27 2.886 -5.347 1.111 1.00 0.00 H new ATOM 0 HD2 PRO A 27 2.970 -2.625 1.108 1.00 0.00 H new ATOM 0 HD3 PRO A 27 1.454 -3.495 0.977 1.00 0.00 H new ATOM 382 N ILE A 28 4.409 -3.157 4.372 1.00 0.00 N ATOM 383 CA ILE A 28 5.575 -2.794 5.168 1.00 0.00 C ATOM 384 C ILE A 28 6.244 -1.538 4.621 1.00 0.00 C ATOM 385 O ILE A 28 6.393 -1.378 3.409 1.00 0.00 O ATOM 386 CB ILE A 28 6.607 -3.937 5.208 1.00 0.00 C ATOM 387 CG1 ILE A 28 5.955 -5.225 5.716 1.00 0.00 C ATOM 388 CG2 ILE A 28 7.788 -3.552 6.086 1.00 0.00 C ATOM 389 CD1 ILE A 28 5.546 -5.162 7.171 1.00 0.00 C ATOM 0 H ILE A 28 4.557 -3.114 3.364 1.00 0.00 H new ATOM 0 HA ILE A 28 5.219 -2.601 6.180 1.00 0.00 H new ATOM 0 HB ILE A 28 6.973 -4.113 4.196 1.00 0.00 H new ATOM 0 HG12 ILE A 28 5.076 -5.442 5.109 1.00 0.00 H new ATOM 0 HG13 ILE A 28 6.650 -6.053 5.578 1.00 0.00 H new ATOM 0 HG21 ILE A 28 8.509 -4.369 6.105 1.00 0.00 H new ATOM 0 HG22 ILE A 28 8.264 -2.657 5.684 1.00 0.00 H new ATOM 0 HG23 ILE A 28 7.439 -3.353 7.099 1.00 0.00 H new ATOM 0 HD11 ILE A 28 5.091 -6.109 7.462 1.00 0.00 H new ATOM 0 HD12 ILE A 28 6.425 -4.976 7.788 1.00 0.00 H new ATOM 0 HD13 ILE A 28 4.827 -4.355 7.312 1.00 0.00 H new ATOM 401 N CYS A 29 6.649 -0.650 5.523 1.00 0.00 N ATOM 402 CA CYS A 29 7.305 0.592 5.132 1.00 0.00 C ATOM 403 C CYS A 29 8.788 0.560 5.491 1.00 0.00 C ATOM 404 O CYS A 29 9.191 -0.090 6.456 1.00 0.00 O ATOM 405 CB CYS A 29 6.630 1.785 5.812 1.00 0.00 C ATOM 406 SG CYS A 29 6.688 3.325 4.841 1.00 0.00 S ATOM 0 H CYS A 29 6.534 -0.768 6.530 1.00 0.00 H new ATOM 0 HA CYS A 29 7.213 0.698 4.051 1.00 0.00 H new ATOM 0 HB2 CYS A 29 5.589 1.534 6.013 1.00 0.00 H new ATOM 0 HB3 CYS A 29 7.108 1.958 6.776 1.00 0.00 H new ATOM 0 HG CYS A 29 6.193 3.111 3.658 1.00 0.00 H new ATOM 411 N LEU A 30 9.595 1.267 4.708 1.00 0.00 N ATOM 412 CA LEU A 30 11.034 1.321 4.942 1.00 0.00 C ATOM 413 C LEU A 30 11.488 2.752 5.213 1.00 0.00 C ATOM 414 O LEU A 30 12.453 2.980 5.943 1.00 0.00 O ATOM 415 CB LEU A 30 11.788 0.753 3.738 1.00 0.00 C ATOM 416 CG LEU A 30 11.363 -0.641 3.276 1.00 0.00 C ATOM 417 CD1 LEU A 30 11.560 -0.790 1.776 1.00 0.00 C ATOM 418 CD2 LEU A 30 12.141 -1.712 4.027 1.00 0.00 C ATOM 0 H LEU A 30 9.278 1.811 3.906 1.00 0.00 H new ATOM 0 HA LEU A 30 11.258 0.716 5.821 1.00 0.00 H new ATOM 0 HB2 LEU A 30 11.669 1.443 2.902 1.00 0.00 H new ATOM 0 HB3 LEU A 30 12.850 0.725 3.980 1.00 0.00 H new ATOM 0 HG LEU A 30 10.303 -0.768 3.496 1.00 0.00 H new ATOM 0 HD11 LEU A 30 11.252 -1.789 1.466 1.00 0.00 H new ATOM 0 HD12 LEU A 30 10.958 -0.046 1.254 1.00 0.00 H new ATOM 0 HD13 LEU A 30 12.612 -0.642 1.531 1.00 0.00 H new ATOM 0 HD21 LEU A 30 11.825 -2.698 3.685 1.00 0.00 H new ATOM 0 HD22 LEU A 30 13.207 -1.587 3.838 1.00 0.00 H new ATOM 0 HD23 LEU A 30 11.948 -1.620 5.096 1.00 0.00 H new ATOM 430 N TYR A 31 10.786 3.712 4.622 1.00 0.00 N ATOM 431 CA TYR A 31 11.117 5.121 4.799 1.00 0.00 C ATOM 432 C TYR A 31 11.126 5.496 6.277 1.00 0.00 C ATOM 433 O TYR A 31 10.079 5.550 6.921 1.00 0.00 O ATOM 434 CB TYR A 31 10.119 6.000 4.044 1.00 0.00 C ATOM 435 CG TYR A 31 10.694 7.326 3.600 1.00 0.00 C ATOM 436 CD1 TYR A 31 11.832 7.381 2.804 1.00 0.00 C ATOM 437 CD2 TYR A 31 10.100 8.524 3.977 1.00 0.00 C ATOM 438 CE1 TYR A 31 12.361 8.590 2.397 1.00 0.00 C ATOM 439 CE2 TYR A 31 10.621 9.738 3.574 1.00 0.00 C ATOM 440 CZ TYR A 31 11.752 9.766 2.784 1.00 0.00 C ATOM 441 OH TYR A 31 12.276 10.973 2.380 1.00 0.00 O ATOM 0 H TYR A 31 9.984 3.540 4.016 1.00 0.00 H new ATOM 0 HA TYR A 31 12.115 5.287 4.394 1.00 0.00 H new ATOM 0 HB2 TYR A 31 9.760 5.458 3.169 1.00 0.00 H new ATOM 0 HB3 TYR A 31 9.255 6.184 4.682 1.00 0.00 H new ATOM 0 HD1 TYR A 31 12.311 6.462 2.498 1.00 0.00 H new ATOM 0 HD2 TYR A 31 9.215 8.506 4.596 1.00 0.00 H new ATOM 0 HE1 TYR A 31 13.246 8.615 1.779 1.00 0.00 H new ATOM 0 HE2 TYR A 31 10.146 10.660 3.875 1.00 0.00 H new ATOM 0 HH TYR A 31 11.729 11.703 2.737 1.00 0.00 H new ATOM 451 N GLU A 32 12.317 5.757 6.808 1.00 0.00 N ATOM 452 CA GLU A 32 12.463 6.128 8.210 1.00 0.00 C ATOM 453 C GLU A 32 11.317 7.031 8.656 1.00 0.00 C ATOM 454 O GLU A 32 10.722 6.819 9.713 1.00 0.00 O ATOM 455 CB GLU A 32 13.802 6.833 8.438 1.00 0.00 C ATOM 456 CG GLU A 32 14.994 5.892 8.434 1.00 0.00 C ATOM 457 CD GLU A 32 15.269 5.303 7.064 1.00 0.00 C ATOM 458 OE1 GLU A 32 15.239 6.063 6.074 1.00 0.00 O ATOM 459 OE2 GLU A 32 15.514 4.081 6.983 1.00 0.00 O ATOM 0 H GLU A 32 13.194 5.718 6.288 1.00 0.00 H new ATOM 0 HA GLU A 32 12.436 5.215 8.805 1.00 0.00 H new ATOM 0 HB2 GLU A 32 13.942 7.587 7.663 1.00 0.00 H new ATOM 0 HB3 GLU A 32 13.768 7.359 9.392 1.00 0.00 H new ATOM 0 HG2 GLU A 32 15.878 6.430 8.778 1.00 0.00 H new ATOM 0 HG3 GLU A 32 14.816 5.084 9.144 1.00 0.00 H new ATOM 466 N GLN A 33 11.015 8.039 7.844 1.00 0.00 N ATOM 467 CA GLN A 33 9.942 8.975 8.155 1.00 0.00 C ATOM 468 C GLN A 33 8.724 8.243 8.709 1.00 0.00 C ATOM 469 O GLN A 33 8.299 8.489 9.836 1.00 0.00 O ATOM 470 CB GLN A 33 9.551 9.769 6.908 1.00 0.00 C ATOM 471 CG GLN A 33 9.059 11.175 7.211 1.00 0.00 C ATOM 472 CD GLN A 33 10.178 12.197 7.220 1.00 0.00 C ATOM 473 OE1 GLN A 33 11.330 11.870 7.511 1.00 0.00 O ATOM 474 NE2 GLN A 33 9.847 13.442 6.901 1.00 0.00 N ATOM 0 H GLN A 33 11.498 8.228 6.966 1.00 0.00 H new ATOM 0 HA GLN A 33 10.306 9.665 8.917 1.00 0.00 H new ATOM 0 HB2 GLN A 33 10.412 9.830 6.242 1.00 0.00 H new ATOM 0 HB3 GLN A 33 8.771 9.228 6.373 1.00 0.00 H new ATOM 0 HG2 GLN A 33 8.315 11.463 6.468 1.00 0.00 H new ATOM 0 HG3 GLN A 33 8.560 11.180 8.180 1.00 0.00 H new ATOM 0 HE21 GLN A 33 8.881 13.669 6.667 1.00 0.00 H new ATOM 0 HE22 GLN A 33 10.559 14.172 6.890 1.00 0.00 H new ATOM 483 N GLY A 34 8.166 7.341 7.906 1.00 0.00 N ATOM 484 CA GLY A 34 7.002 6.587 8.333 1.00 0.00 C ATOM 485 C GLY A 34 5.716 7.377 8.191 1.00 0.00 C ATOM 486 O GLY A 34 4.954 7.511 9.148 1.00 0.00 O ATOM 0 H GLY A 34 8.500 7.120 6.968 1.00 0.00 H new ATOM 0 HA2 GLY A 34 6.930 5.672 7.745 1.00 0.00 H new ATOM 0 HA3 GLY A 34 7.128 6.288 9.374 1.00 0.00 H new ATOM 490 N ARG A 35 5.475 7.903 6.994 1.00 0.00 N ATOM 491 CA ARG A 35 4.274 8.686 6.732 1.00 0.00 C ATOM 492 C ARG A 35 4.035 8.830 5.232 1.00 0.00 C ATOM 493 O ARG A 35 4.752 8.244 4.420 1.00 0.00 O ATOM 494 CB ARG A 35 4.390 10.069 7.375 1.00 0.00 C ATOM 495 CG ARG A 35 5.165 11.069 6.533 1.00 0.00 C ATOM 496 CD ARG A 35 5.699 12.215 7.378 1.00 0.00 C ATOM 497 NE ARG A 35 6.117 13.350 6.561 1.00 0.00 N ATOM 498 CZ ARG A 35 5.278 14.089 5.844 1.00 0.00 C ATOM 499 NH1 ARG A 35 3.981 13.813 5.845 1.00 0.00 N ATOM 500 NH2 ARG A 35 5.735 15.106 5.125 1.00 0.00 N ATOM 0 H ARG A 35 6.096 7.801 6.191 1.00 0.00 H new ATOM 0 HA ARG A 35 3.426 8.159 7.169 1.00 0.00 H new ATOM 0 HB2 ARG A 35 3.389 10.460 7.559 1.00 0.00 H new ATOM 0 HB3 ARG A 35 4.877 9.970 8.345 1.00 0.00 H new ATOM 0 HG2 ARG A 35 5.994 10.564 6.038 1.00 0.00 H new ATOM 0 HG3 ARG A 35 4.519 11.464 5.749 1.00 0.00 H new ATOM 0 HD2 ARG A 35 4.929 12.537 8.079 1.00 0.00 H new ATOM 0 HD3 ARG A 35 6.544 11.865 7.971 1.00 0.00 H new ATOM 0 HE ARG A 35 7.108 13.589 6.539 1.00 0.00 H new ATOM 0 HH11 ARG A 35 3.626 13.032 6.397 1.00 0.00 H new ATOM 0 HH12 ARG A 35 3.338 14.382 5.294 1.00 0.00 H new ATOM 0 HH21 ARG A 35 6.732 15.321 5.122 1.00 0.00 H new ATOM 0 HH22 ARG A 35 5.089 15.673 4.575 1.00 0.00 H new ATOM 514 N ASP A 36 3.024 9.612 4.871 1.00 0.00 N ATOM 515 CA ASP A 36 2.691 9.833 3.468 1.00 0.00 C ATOM 516 C ASP A 36 3.661 10.822 2.829 1.00 0.00 C ATOM 517 O ASP A 36 3.249 11.743 2.123 1.00 0.00 O ATOM 518 CB ASP A 36 1.257 10.349 3.338 1.00 0.00 C ATOM 519 CG ASP A 36 0.999 11.566 4.205 1.00 0.00 C ATOM 520 OD1 ASP A 36 0.979 11.417 5.445 1.00 0.00 O ATOM 521 OD2 ASP A 36 0.815 12.667 3.644 1.00 0.00 O ATOM 0 H ASP A 36 2.421 10.104 5.530 1.00 0.00 H new ATOM 0 HA ASP A 36 2.775 8.880 2.945 1.00 0.00 H new ATOM 0 HB2 ASP A 36 1.057 10.600 2.296 1.00 0.00 H new ATOM 0 HB3 ASP A 36 0.562 9.556 3.614 1.00 0.00 H new ATOM 526 N SER A 37 4.951 10.625 3.082 1.00 0.00 N ATOM 527 CA SER A 37 5.980 11.502 2.535 1.00 0.00 C ATOM 528 C SER A 37 6.604 10.893 1.283 1.00 0.00 C ATOM 529 O SER A 37 7.220 9.829 1.338 1.00 0.00 O ATOM 530 CB SER A 37 7.064 11.767 3.582 1.00 0.00 C ATOM 531 OG SER A 37 7.903 10.636 3.744 1.00 0.00 O ATOM 0 H SER A 37 5.308 9.866 3.662 1.00 0.00 H new ATOM 0 HA SER A 37 5.510 12.447 2.262 1.00 0.00 H new ATOM 0 HB2 SER A 37 7.662 12.627 3.281 1.00 0.00 H new ATOM 0 HB3 SER A 37 6.600 12.019 4.535 1.00 0.00 H new ATOM 0 HG SER A 37 7.699 9.975 3.050 1.00 0.00 H new ATOM 537 N PHE A 38 6.438 11.576 0.155 1.00 0.00 N ATOM 538 CA PHE A 38 6.984 11.103 -1.112 1.00 0.00 C ATOM 539 C PHE A 38 7.692 12.233 -1.855 1.00 0.00 C ATOM 540 O PHE A 38 7.435 13.410 -1.605 1.00 0.00 O ATOM 541 CB PHE A 38 5.870 10.522 -1.986 1.00 0.00 C ATOM 542 CG PHE A 38 4.899 9.664 -1.227 1.00 0.00 C ATOM 543 CD1 PHE A 38 3.829 10.233 -0.555 1.00 0.00 C ATOM 544 CD2 PHE A 38 5.056 8.288 -1.185 1.00 0.00 C ATOM 545 CE1 PHE A 38 2.933 9.446 0.144 1.00 0.00 C ATOM 546 CE2 PHE A 38 4.163 7.496 -0.488 1.00 0.00 C ATOM 547 CZ PHE A 38 3.101 8.076 0.178 1.00 0.00 C ATOM 0 H PHE A 38 5.930 12.458 0.092 1.00 0.00 H new ATOM 0 HA PHE A 38 7.712 10.321 -0.896 1.00 0.00 H new ATOM 0 HB2 PHE A 38 5.327 11.340 -2.460 1.00 0.00 H new ATOM 0 HB3 PHE A 38 6.317 9.931 -2.785 1.00 0.00 H new ATOM 0 HD1 PHE A 38 3.693 11.304 -0.578 1.00 0.00 H new ATOM 0 HD2 PHE A 38 5.885 7.829 -1.703 1.00 0.00 H new ATOM 0 HE1 PHE A 38 2.103 9.902 0.663 1.00 0.00 H new ATOM 0 HE2 PHE A 38 4.296 6.424 -0.464 1.00 0.00 H new ATOM 0 HZ PHE A 38 2.403 7.459 0.724 1.00 0.00 H new ATOM 557 N GLU A 39 8.584 11.864 -2.768 1.00 0.00 N ATOM 558 CA GLU A 39 9.330 12.846 -3.546 1.00 0.00 C ATOM 559 C GLU A 39 8.777 12.950 -4.965 1.00 0.00 C ATOM 560 O GLU A 39 8.095 12.045 -5.444 1.00 0.00 O ATOM 561 CB GLU A 39 10.813 12.474 -3.591 1.00 0.00 C ATOM 562 CG GLU A 39 11.738 13.672 -3.727 1.00 0.00 C ATOM 563 CD GLU A 39 11.880 14.449 -2.432 1.00 0.00 C ATOM 564 OE1 GLU A 39 10.844 14.746 -1.801 1.00 0.00 O ATOM 565 OE2 GLU A 39 13.028 14.759 -2.050 1.00 0.00 O ATOM 0 H GLU A 39 8.808 10.893 -2.987 1.00 0.00 H new ATOM 0 HA GLU A 39 9.221 13.815 -3.060 1.00 0.00 H new ATOM 0 HB2 GLU A 39 11.070 11.929 -2.683 1.00 0.00 H new ATOM 0 HB3 GLU A 39 10.984 11.797 -4.428 1.00 0.00 H new ATOM 0 HG2 GLU A 39 12.721 13.332 -4.052 1.00 0.00 H new ATOM 0 HG3 GLU A 39 11.357 14.335 -4.504 1.00 0.00 H new ATOM 572 N ASP A 40 9.077 14.060 -5.630 1.00 0.00 N ATOM 573 CA ASP A 40 8.611 14.284 -6.994 1.00 0.00 C ATOM 574 C ASP A 40 8.626 12.984 -7.793 1.00 0.00 C ATOM 575 O ASP A 40 7.720 12.720 -8.583 1.00 0.00 O ATOM 576 CB ASP A 40 9.481 15.333 -7.687 1.00 0.00 C ATOM 577 CG ASP A 40 8.713 16.127 -8.726 1.00 0.00 C ATOM 578 OD1 ASP A 40 7.589 16.576 -8.419 1.00 0.00 O ATOM 579 OD2 ASP A 40 9.237 16.298 -9.847 1.00 0.00 O ATOM 0 H ASP A 40 9.641 14.819 -5.247 1.00 0.00 H new ATOM 0 HA ASP A 40 7.585 14.649 -6.946 1.00 0.00 H new ATOM 0 HB2 ASP A 40 9.887 16.015 -6.940 1.00 0.00 H new ATOM 0 HB3 ASP A 40 10.329 14.841 -8.164 1.00 0.00 H new ATOM 584 N GLU A 41 9.662 12.178 -7.582 1.00 0.00 N ATOM 585 CA GLU A 41 9.795 10.907 -8.285 1.00 0.00 C ATOM 586 C GLU A 41 10.858 10.031 -7.629 1.00 0.00 C ATOM 587 O GLU A 41 11.654 10.504 -6.819 1.00 0.00 O ATOM 588 CB GLU A 41 10.150 11.146 -9.754 1.00 0.00 C ATOM 589 CG GLU A 41 11.418 11.961 -9.948 1.00 0.00 C ATOM 590 CD GLU A 41 11.149 13.451 -10.015 1.00 0.00 C ATOM 591 OE1 GLU A 41 10.091 13.840 -10.553 1.00 0.00 O ATOM 592 OE2 GLU A 41 11.996 14.229 -9.529 1.00 0.00 O ATOM 0 H GLU A 41 10.420 12.382 -6.931 1.00 0.00 H new ATOM 0 HA GLU A 41 8.838 10.389 -8.230 1.00 0.00 H new ATOM 0 HB2 GLU A 41 10.267 10.184 -10.252 1.00 0.00 H new ATOM 0 HB3 GLU A 41 9.320 11.659 -10.241 1.00 0.00 H new ATOM 0 HG2 GLU A 41 12.106 11.756 -9.128 1.00 0.00 H new ATOM 0 HG3 GLU A 41 11.913 11.643 -10.866 1.00 0.00 H new ATOM 599 N GLY A 42 10.864 8.750 -7.985 1.00 0.00 N ATOM 600 CA GLY A 42 11.832 7.828 -7.421 1.00 0.00 C ATOM 601 C GLY A 42 11.180 6.725 -6.611 1.00 0.00 C ATOM 602 O GLY A 42 9.955 6.608 -6.584 1.00 0.00 O ATOM 0 H GLY A 42 10.216 8.335 -8.654 1.00 0.00 H new ATOM 0 HA2 GLY A 42 12.419 7.385 -8.226 1.00 0.00 H new ATOM 0 HA3 GLY A 42 12.526 8.379 -6.786 1.00 0.00 H new ATOM 606 N ARG A 43 12.000 5.914 -5.950 1.00 0.00 N ATOM 607 CA ARG A 43 11.495 4.813 -5.138 1.00 0.00 C ATOM 608 C ARG A 43 10.431 5.303 -4.160 1.00 0.00 C ATOM 609 O ARG A 43 9.399 4.657 -3.976 1.00 0.00 O ATOM 610 CB ARG A 43 12.640 4.150 -4.372 1.00 0.00 C ATOM 611 CG ARG A 43 13.281 5.053 -3.331 1.00 0.00 C ATOM 612 CD ARG A 43 14.515 4.410 -2.719 1.00 0.00 C ATOM 613 NE ARG A 43 15.640 4.389 -3.650 1.00 0.00 N ATOM 614 CZ ARG A 43 16.899 4.190 -3.277 1.00 0.00 C ATOM 615 NH1 ARG A 43 17.192 3.994 -1.998 1.00 0.00 N ATOM 616 NH2 ARG A 43 17.868 4.184 -4.183 1.00 0.00 N ATOM 0 H ARG A 43 13.016 5.999 -5.961 1.00 0.00 H new ATOM 0 HA ARG A 43 11.041 4.080 -5.805 1.00 0.00 H new ATOM 0 HB2 ARG A 43 12.265 3.252 -3.880 1.00 0.00 H new ATOM 0 HB3 ARG A 43 13.403 3.830 -5.082 1.00 0.00 H new ATOM 0 HG2 ARG A 43 13.554 6.003 -3.791 1.00 0.00 H new ATOM 0 HG3 ARG A 43 12.558 5.275 -2.546 1.00 0.00 H new ATOM 0 HD2 ARG A 43 14.799 4.955 -1.819 1.00 0.00 H new ATOM 0 HD3 ARG A 43 14.279 3.391 -2.413 1.00 0.00 H new ATOM 0 HE ARG A 43 15.448 4.535 -4.641 1.00 0.00 H new ATOM 0 HH11 ARG A 43 16.450 3.996 -1.299 1.00 0.00 H new ATOM 0 HH12 ARG A 43 18.160 3.841 -1.714 1.00 0.00 H new ATOM 0 HH21 ARG A 43 17.647 4.332 -5.168 1.00 0.00 H new ATOM 0 HH22 ARG A 43 18.834 4.031 -3.895 1.00 0.00 H new ATOM 630 N TRP A 44 10.689 6.447 -3.537 1.00 0.00 N ATOM 631 CA TRP A 44 9.754 7.023 -2.577 1.00 0.00 C ATOM 632 C TRP A 44 8.719 7.894 -3.281 1.00 0.00 C ATOM 633 O TRP A 44 8.322 8.939 -2.767 1.00 0.00 O ATOM 634 CB TRP A 44 10.507 7.847 -1.532 1.00 0.00 C ATOM 635 CG TRP A 44 11.712 7.148 -0.979 1.00 0.00 C ATOM 636 CD1 TRP A 44 13.002 7.595 -1.005 1.00 0.00 C ATOM 637 CD2 TRP A 44 11.738 5.877 -0.321 1.00 0.00 C ATOM 638 NE1 TRP A 44 13.829 6.678 -0.402 1.00 0.00 N ATOM 639 CE2 TRP A 44 13.078 5.616 0.027 1.00 0.00 C ATOM 640 CE3 TRP A 44 10.760 4.935 0.011 1.00 0.00 C ATOM 641 CZ2 TRP A 44 13.461 4.452 0.688 1.00 0.00 C ATOM 642 CZ3 TRP A 44 11.143 3.780 0.666 1.00 0.00 C ATOM 643 CH2 TRP A 44 12.483 3.547 1.000 1.00 0.00 C ATOM 0 H TRP A 44 11.538 6.994 -3.679 1.00 0.00 H new ATOM 0 HA TRP A 44 9.234 6.205 -2.078 1.00 0.00 H new ATOM 0 HB2 TRP A 44 10.817 8.791 -1.979 1.00 0.00 H new ATOM 0 HB3 TRP A 44 9.829 8.089 -0.714 1.00 0.00 H new ATOM 0 HD1 TRP A 44 13.325 8.531 -1.436 1.00 0.00 H new ATOM 0 HE1 TRP A 44 14.839 6.773 -0.292 1.00 0.00 H new ATOM 0 HE3 TRP A 44 9.724 5.107 -0.240 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 14.494 4.270 0.946 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 10.396 3.044 0.925 1.00 0.00 H new ATOM 0 HH2 TRP A 44 12.750 2.635 1.514 1.00 0.00 H new ATOM 654 N ARG A 45 8.287 7.456 -4.459 1.00 0.00 N ATOM 655 CA ARG A 45 7.298 8.198 -5.233 1.00 0.00 C ATOM 656 C ARG A 45 5.886 7.711 -4.921 1.00 0.00 C ATOM 657 O ARG A 45 5.620 6.508 -4.911 1.00 0.00 O ATOM 658 CB ARG A 45 7.579 8.053 -6.730 1.00 0.00 C ATOM 659 CG ARG A 45 7.359 6.645 -7.258 1.00 0.00 C ATOM 660 CD ARG A 45 7.950 6.473 -8.649 1.00 0.00 C ATOM 661 NE ARG A 45 7.311 5.385 -9.384 1.00 0.00 N ATOM 662 CZ ARG A 45 7.736 4.947 -10.564 1.00 0.00 C ATOM 663 NH1 ARG A 45 8.795 5.500 -11.138 1.00 0.00 N ATOM 664 NH2 ARG A 45 7.101 3.952 -11.171 1.00 0.00 N ATOM 0 H ARG A 45 8.606 6.592 -4.898 1.00 0.00 H new ATOM 0 HA ARG A 45 7.371 9.250 -4.956 1.00 0.00 H new ATOM 0 HB2 ARG A 45 6.938 8.742 -7.280 1.00 0.00 H new ATOM 0 HB3 ARG A 45 8.609 8.349 -6.928 1.00 0.00 H new ATOM 0 HG2 ARG A 45 7.813 5.925 -6.577 1.00 0.00 H new ATOM 0 HG3 ARG A 45 6.291 6.428 -7.286 1.00 0.00 H new ATOM 0 HD2 ARG A 45 7.839 7.402 -9.208 1.00 0.00 H new ATOM 0 HD3 ARG A 45 9.019 6.276 -8.567 1.00 0.00 H new ATOM 0 HE ARG A 45 6.494 4.937 -8.969 1.00 0.00 H new ATOM 0 HH11 ARG A 45 9.286 6.264 -10.674 1.00 0.00 H new ATOM 0 HH12 ARG A 45 9.119 5.162 -12.044 1.00 0.00 H new ATOM 0 HH21 ARG A 45 6.286 3.523 -10.731 1.00 0.00 H new ATOM 0 HH22 ARG A 45 7.428 3.616 -12.077 1.00 0.00 H new ATOM 678 N LEU A 46 4.985 8.653 -4.665 1.00 0.00 N ATOM 679 CA LEU A 46 3.599 8.320 -4.351 1.00 0.00 C ATOM 680 C LEU A 46 2.929 7.616 -5.526 1.00 0.00 C ATOM 681 O LEU A 46 2.572 8.248 -6.520 1.00 0.00 O ATOM 682 CB LEU A 46 2.820 9.586 -3.989 1.00 0.00 C ATOM 683 CG LEU A 46 1.309 9.420 -3.826 1.00 0.00 C ATOM 684 CD1 LEU A 46 0.991 8.633 -2.565 1.00 0.00 C ATOM 685 CD2 LEU A 46 0.624 10.779 -3.796 1.00 0.00 C ATOM 0 H LEU A 46 5.188 9.652 -4.669 1.00 0.00 H new ATOM 0 HA LEU A 46 3.598 7.643 -3.497 1.00 0.00 H new ATOM 0 HB2 LEU A 46 3.224 9.984 -3.058 1.00 0.00 H new ATOM 0 HB3 LEU A 46 3.002 10.334 -4.761 1.00 0.00 H new ATOM 0 HG LEU A 46 0.930 8.862 -4.682 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -0.089 8.525 -2.466 1.00 0.00 H new ATOM 0 HD12 LEU A 46 1.450 7.646 -2.626 1.00 0.00 H new ATOM 0 HD13 LEU A 46 1.384 9.162 -1.697 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -0.451 10.642 -3.679 1.00 0.00 H new ATOM 0 HD22 LEU A 46 1.008 11.362 -2.959 1.00 0.00 H new ATOM 0 HD23 LEU A 46 0.823 11.308 -4.728 1.00 0.00 H new ATOM 697 N ILE A 47 2.760 6.303 -5.403 1.00 0.00 N ATOM 698 CA ILE A 47 2.129 5.514 -6.454 1.00 0.00 C ATOM 699 C ILE A 47 0.652 5.280 -6.154 1.00 0.00 C ATOM 700 O ILE A 47 0.301 4.682 -5.136 1.00 0.00 O ATOM 701 CB ILE A 47 2.827 4.152 -6.630 1.00 0.00 C ATOM 702 CG1 ILE A 47 4.279 4.352 -7.070 1.00 0.00 C ATOM 703 CG2 ILE A 47 2.075 3.298 -7.640 1.00 0.00 C ATOM 704 CD1 ILE A 47 5.003 3.058 -7.369 1.00 0.00 C ATOM 0 H ILE A 47 3.051 5.764 -4.587 1.00 0.00 H new ATOM 0 HA ILE A 47 2.224 6.085 -7.378 1.00 0.00 H new ATOM 0 HB ILE A 47 2.825 3.633 -5.672 1.00 0.00 H new ATOM 0 HG12 ILE A 47 4.297 4.983 -7.959 1.00 0.00 H new ATOM 0 HG13 ILE A 47 4.817 4.888 -6.288 1.00 0.00 H new ATOM 0 HG21 ILE A 47 2.580 2.339 -7.753 1.00 0.00 H new ATOM 0 HG22 ILE A 47 1.056 3.132 -7.289 1.00 0.00 H new ATOM 0 HG23 ILE A 47 2.049 3.810 -8.602 1.00 0.00 H new ATOM 0 HD11 ILE A 47 6.026 3.276 -7.675 1.00 0.00 H new ATOM 0 HD12 ILE A 47 5.016 2.434 -6.476 1.00 0.00 H new ATOM 0 HD13 ILE A 47 4.489 2.531 -8.172 1.00 0.00 H new ATOM 716 N LEU A 48 -0.209 5.754 -7.048 1.00 0.00 N ATOM 717 CA LEU A 48 -1.650 5.596 -6.881 1.00 0.00 C ATOM 718 C LEU A 48 -2.142 4.330 -7.575 1.00 0.00 C ATOM 719 O LEU A 48 -1.660 3.970 -8.650 1.00 0.00 O ATOM 720 CB LEU A 48 -2.385 6.816 -7.439 1.00 0.00 C ATOM 721 CG LEU A 48 -2.359 8.071 -6.567 1.00 0.00 C ATOM 722 CD1 LEU A 48 -3.062 9.223 -7.269 1.00 0.00 C ATOM 723 CD2 LEU A 48 -3.002 7.795 -5.216 1.00 0.00 C ATOM 0 H LEU A 48 0.065 6.251 -7.896 1.00 0.00 H new ATOM 0 HA LEU A 48 -1.860 5.510 -5.815 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -1.954 7.063 -8.409 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -3.425 6.540 -7.613 1.00 0.00 H new ATOM 0 HG LEU A 48 -1.319 8.354 -6.401 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -3.034 10.108 -6.633 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -2.558 9.437 -8.211 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -4.099 8.951 -7.466 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -2.975 8.700 -4.608 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -4.037 7.487 -5.362 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -2.455 7.000 -4.708 1.00 0.00 H new ATOM 735 N CYS A 49 -3.106 3.658 -6.955 1.00 0.00 N ATOM 736 CA CYS A 49 -3.667 2.433 -7.512 1.00 0.00 C ATOM 737 C CYS A 49 -4.115 2.648 -8.955 1.00 0.00 C ATOM 738 O CYS A 49 -4.437 3.766 -9.356 1.00 0.00 O ATOM 739 CB CYS A 49 -4.848 1.956 -6.665 1.00 0.00 C ATOM 740 SG CYS A 49 -5.726 0.518 -7.358 1.00 0.00 S ATOM 0 H CYS A 49 -3.516 3.942 -6.065 1.00 0.00 H new ATOM 0 HA CYS A 49 -2.890 1.669 -7.501 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -4.488 1.702 -5.668 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -5.554 2.778 -6.549 1.00 0.00 H new ATOM 0 HG CYS A 49 -6.950 0.505 -6.921 1.00 0.00 H new ATOM 745 N ALA A 50 -4.134 1.568 -9.730 1.00 0.00 N ATOM 746 CA ALA A 50 -4.545 1.638 -11.127 1.00 0.00 C ATOM 747 C ALA A 50 -5.970 1.126 -11.305 1.00 0.00 C ATOM 748 O ALA A 50 -6.781 1.744 -11.997 1.00 0.00 O ATOM 749 CB ALA A 50 -3.584 0.844 -12.000 1.00 0.00 C ATOM 0 H ALA A 50 -3.870 0.635 -9.414 1.00 0.00 H new ATOM 0 HA ALA A 50 -4.520 2.683 -11.436 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -3.903 0.905 -13.041 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -2.580 1.256 -11.904 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -3.580 -0.199 -11.682 1.00 0.00 H new ATOM 755 N THR A 51 -6.271 -0.007 -10.678 1.00 0.00 N ATOM 756 CA THR A 51 -7.598 -0.602 -10.769 1.00 0.00 C ATOM 757 C THR A 51 -8.681 0.413 -10.421 1.00 0.00 C ATOM 758 O THR A 51 -9.473 0.809 -11.277 1.00 0.00 O ATOM 759 CB THR A 51 -7.733 -1.820 -9.835 1.00 0.00 C ATOM 760 OG1 THR A 51 -6.518 -2.578 -9.840 1.00 0.00 O ATOM 761 CG2 THR A 51 -8.892 -2.706 -10.266 1.00 0.00 C ATOM 0 H THR A 51 -5.613 -0.531 -10.101 1.00 0.00 H new ATOM 0 HA THR A 51 -7.728 -0.928 -11.801 1.00 0.00 H new ATOM 0 HB THR A 51 -7.930 -1.457 -8.826 1.00 0.00 H new ATOM 0 HG1 THR A 51 -6.611 -3.349 -9.243 1.00 0.00 H new ATOM 0 HG21 THR A 51 -8.968 -3.559 -9.592 1.00 0.00 H new ATOM 0 HG22 THR A 51 -9.819 -2.134 -10.233 1.00 0.00 H new ATOM 0 HG23 THR A 51 -8.721 -3.061 -11.282 1.00 0.00 H new ATOM 769 N CYS A 52 -8.711 0.832 -9.161 1.00 0.00 N ATOM 770 CA CYS A 52 -9.696 1.801 -8.699 1.00 0.00 C ATOM 771 C CYS A 52 -9.075 3.189 -8.568 1.00 0.00 C ATOM 772 O CYS A 52 -9.708 4.196 -8.881 1.00 0.00 O ATOM 773 CB CYS A 52 -10.282 1.364 -7.355 1.00 0.00 C ATOM 774 SG CYS A 52 -9.113 1.474 -5.963 1.00 0.00 S ATOM 0 H CYS A 52 -8.063 0.515 -8.440 1.00 0.00 H new ATOM 0 HA CYS A 52 -10.496 1.848 -9.438 1.00 0.00 H new ATOM 0 HB2 CYS A 52 -11.153 1.980 -7.133 1.00 0.00 H new ATOM 0 HB3 CYS A 52 -10.632 0.335 -7.441 1.00 0.00 H new ATOM 0 HG CYS A 52 -9.701 1.085 -4.871 1.00 0.00 H new ATOM 779 N GLY A 53 -7.830 3.232 -8.103 1.00 0.00 N ATOM 780 CA GLY A 53 -7.143 4.500 -7.938 1.00 0.00 C ATOM 781 C GLY A 53 -7.635 5.273 -6.731 1.00 0.00 C ATOM 782 O GLY A 53 -7.773 6.496 -6.782 1.00 0.00 O ATOM 0 H GLY A 53 -7.285 2.412 -7.838 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -6.073 4.320 -7.838 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -7.282 5.105 -8.834 1.00 0.00 H new ATOM 786 N SER A 54 -7.901 4.560 -5.641 1.00 0.00 N ATOM 787 CA SER A 54 -8.385 5.187 -4.417 1.00 0.00 C ATOM 788 C SER A 54 -7.405 4.966 -3.269 1.00 0.00 C ATOM 789 O SER A 54 -7.773 5.054 -2.097 1.00 0.00 O ATOM 790 CB SER A 54 -9.760 4.630 -4.043 1.00 0.00 C ATOM 791 OG SER A 54 -10.769 5.148 -4.893 1.00 0.00 O ATOM 0 H SER A 54 -7.789 3.548 -5.581 1.00 0.00 H new ATOM 0 HA SER A 54 -8.471 6.259 -4.597 1.00 0.00 H new ATOM 0 HB2 SER A 54 -9.746 3.542 -4.111 1.00 0.00 H new ATOM 0 HB3 SER A 54 -9.988 4.882 -3.007 1.00 0.00 H new ATOM 0 HG SER A 54 -11.638 4.775 -4.634 1.00 0.00 H new ATOM 797 N HIS A 55 -6.154 4.678 -3.614 1.00 0.00 N ATOM 798 CA HIS A 55 -5.119 4.445 -2.613 1.00 0.00 C ATOM 799 C HIS A 55 -3.805 5.099 -3.028 1.00 0.00 C ATOM 800 O HIS A 55 -3.611 5.442 -4.193 1.00 0.00 O ATOM 801 CB HIS A 55 -4.912 2.944 -2.404 1.00 0.00 C ATOM 802 CG HIS A 55 -5.946 2.314 -1.523 1.00 0.00 C ATOM 803 ND1 HIS A 55 -5.691 1.923 -0.225 1.00 0.00 N ATOM 804 CD2 HIS A 55 -7.243 2.009 -1.759 1.00 0.00 C ATOM 805 CE1 HIS A 55 -6.787 1.403 0.298 1.00 0.00 C ATOM 806 NE2 HIS A 55 -7.744 1.444 -0.612 1.00 0.00 N ATOM 0 H HIS A 55 -5.833 4.600 -4.579 1.00 0.00 H new ATOM 0 HA HIS A 55 -5.447 4.893 -1.675 1.00 0.00 H new ATOM 0 HB2 HIS A 55 -4.920 2.446 -3.374 1.00 0.00 H new ATOM 0 HB3 HIS A 55 -3.926 2.779 -1.969 1.00 0.00 H new ATOM 0 HD1 HIS A 55 -4.797 2.020 0.256 1.00 0.00 H new ATOM 0 HD2 HIS A 55 -7.784 2.178 -2.678 1.00 0.00 H new ATOM 0 HE1 HIS A 55 -6.884 1.011 1.300 1.00 0.00 H new ATOM 815 N GLY A 56 -2.904 5.269 -2.065 1.00 0.00 N ATOM 816 CA GLY A 56 -1.620 5.882 -2.350 1.00 0.00 C ATOM 817 C GLY A 56 -0.534 5.423 -1.398 1.00 0.00 C ATOM 818 O GLY A 56 -0.661 5.569 -0.181 1.00 0.00 O ATOM 0 H GLY A 56 -3.041 4.993 -1.093 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -1.327 5.644 -3.373 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -1.717 6.966 -2.290 1.00 0.00 H new ATOM 822 N THR A 57 0.539 4.865 -1.950 1.00 0.00 N ATOM 823 CA THR A 57 1.651 4.380 -1.142 1.00 0.00 C ATOM 824 C THR A 57 2.964 4.457 -1.911 1.00 0.00 C ATOM 825 O THR A 57 2.973 4.646 -3.128 1.00 0.00 O ATOM 826 CB THR A 57 1.421 2.927 -0.684 1.00 0.00 C ATOM 827 OG1 THR A 57 2.127 2.681 0.537 1.00 0.00 O ATOM 828 CG2 THR A 57 1.883 1.945 -1.750 1.00 0.00 C ATOM 0 H THR A 57 0.661 4.738 -2.955 1.00 0.00 H new ATOM 0 HA THR A 57 1.709 5.025 -0.265 1.00 0.00 H new ATOM 0 HB THR A 57 0.353 2.785 -0.520 1.00 0.00 H new ATOM 0 HG1 THR A 57 3.071 2.509 0.340 1.00 0.00 H new ATOM 0 HG21 THR A 57 1.711 0.926 -1.405 1.00 0.00 H new ATOM 0 HG22 THR A 57 1.323 2.116 -2.669 1.00 0.00 H new ATOM 0 HG23 THR A 57 2.947 2.089 -1.941 1.00 0.00 H new ATOM 836 N HIS A 58 4.074 4.307 -1.195 1.00 0.00 N ATOM 837 CA HIS A 58 5.395 4.358 -1.811 1.00 0.00 C ATOM 838 C HIS A 58 5.588 3.194 -2.778 1.00 0.00 C ATOM 839 O HIS A 58 4.689 2.376 -2.967 1.00 0.00 O ATOM 840 CB HIS A 58 6.483 4.332 -0.738 1.00 0.00 C ATOM 841 CG HIS A 58 6.212 5.251 0.413 1.00 0.00 C ATOM 842 ND1 HIS A 58 5.344 4.938 1.438 1.00 0.00 N ATOM 843 CD2 HIS A 58 6.702 6.479 0.700 1.00 0.00 C ATOM 844 CE1 HIS A 58 5.310 5.936 2.303 1.00 0.00 C ATOM 845 NE2 HIS A 58 6.126 6.883 1.879 1.00 0.00 N ATOM 0 H HIS A 58 4.085 4.149 -0.187 1.00 0.00 H new ATOM 0 HA HIS A 58 5.472 5.290 -2.372 1.00 0.00 H new ATOM 0 HB2 HIS A 58 6.587 3.314 -0.363 1.00 0.00 H new ATOM 0 HB3 HIS A 58 7.436 4.603 -1.192 1.00 0.00 H new ATOM 0 HD2 HIS A 58 7.414 7.038 0.111 1.00 0.00 H new ATOM 0 HE1 HIS A 58 4.716 5.971 3.204 1.00 0.00 H new ATOM 0 HE2 HIS A 58 6.300 7.771 2.351 1.00 0.00 H new ATOM 853 N ARG A 59 6.768 3.127 -3.388 1.00 0.00 N ATOM 854 CA ARG A 59 7.078 2.065 -4.336 1.00 0.00 C ATOM 855 C ARG A 59 7.617 0.833 -3.615 1.00 0.00 C ATOM 856 O ARG A 59 6.962 -0.209 -3.571 1.00 0.00 O ATOM 857 CB ARG A 59 8.099 2.554 -5.366 1.00 0.00 C ATOM 858 CG ARG A 59 8.052 1.790 -6.680 1.00 0.00 C ATOM 859 CD ARG A 59 8.982 0.587 -6.658 1.00 0.00 C ATOM 860 NE ARG A 59 10.359 0.955 -6.979 1.00 0.00 N ATOM 861 CZ ARG A 59 10.808 1.109 -8.220 1.00 0.00 C ATOM 862 NH1 ARG A 59 9.994 0.929 -9.251 1.00 0.00 N ATOM 863 NH2 ARG A 59 12.074 1.444 -8.431 1.00 0.00 N ATOM 0 H ARG A 59 7.524 3.796 -3.242 1.00 0.00 H new ATOM 0 HA ARG A 59 6.157 1.790 -4.850 1.00 0.00 H new ATOM 0 HB2 ARG A 59 7.925 3.612 -5.564 1.00 0.00 H new ATOM 0 HB3 ARG A 59 9.100 2.470 -4.942 1.00 0.00 H new ATOM 0 HG2 ARG A 59 7.032 1.459 -6.873 1.00 0.00 H new ATOM 0 HG3 ARG A 59 8.333 2.453 -7.498 1.00 0.00 H new ATOM 0 HD2 ARG A 59 8.951 0.123 -5.672 1.00 0.00 H new ATOM 0 HD3 ARG A 59 8.629 -0.157 -7.372 1.00 0.00 H new ATOM 0 HE ARG A 59 11.011 1.102 -6.209 1.00 0.00 H new ATOM 0 HH11 ARG A 59 9.020 0.672 -9.093 1.00 0.00 H new ATOM 0 HH12 ARG A 59 10.342 1.048 -10.202 1.00 0.00 H new ATOM 0 HH21 ARG A 59 12.703 1.583 -7.640 1.00 0.00 H new ATOM 0 HH22 ARG A 59 12.418 1.562 -9.384 1.00 0.00 H new ATOM 877 N ASP A 60 8.814 0.959 -3.053 1.00 0.00 N ATOM 878 CA ASP A 60 9.441 -0.144 -2.334 1.00 0.00 C ATOM 879 C ASP A 60 8.586 -0.573 -1.145 1.00 0.00 C ATOM 880 O ASP A 60 8.700 -1.699 -0.659 1.00 0.00 O ATOM 881 CB ASP A 60 10.836 0.259 -1.855 1.00 0.00 C ATOM 882 CG ASP A 60 11.773 -0.927 -1.739 1.00 0.00 C ATOM 883 OD1 ASP A 60 11.434 -2.006 -2.268 1.00 0.00 O ATOM 884 OD2 ASP A 60 12.847 -0.775 -1.119 1.00 0.00 O ATOM 0 H ASP A 60 9.370 1.814 -3.081 1.00 0.00 H new ATOM 0 HA ASP A 60 9.530 -0.988 -3.018 1.00 0.00 H new ATOM 0 HB2 ASP A 60 11.259 0.986 -2.548 1.00 0.00 H new ATOM 0 HB3 ASP A 60 10.756 0.751 -0.886 1.00 0.00 H new ATOM 889 N CYS A 61 7.731 0.332 -0.681 1.00 0.00 N ATOM 890 CA CYS A 61 6.857 0.049 0.452 1.00 0.00 C ATOM 891 C CYS A 61 5.792 -0.977 0.074 1.00 0.00 C ATOM 892 O CYS A 61 5.421 -1.828 0.882 1.00 0.00 O ATOM 893 CB CYS A 61 6.191 1.335 0.943 1.00 0.00 C ATOM 894 SG CYS A 61 5.207 1.130 2.463 1.00 0.00 S ATOM 0 H CYS A 61 7.624 1.268 -1.072 1.00 0.00 H new ATOM 0 HA CYS A 61 7.467 -0.365 1.255 1.00 0.00 H new ATOM 0 HB2 CYS A 61 6.961 2.086 1.120 1.00 0.00 H new ATOM 0 HB3 CYS A 61 5.545 1.721 0.154 1.00 0.00 H new ATOM 0 HG CYS A 61 5.248 -0.113 2.842 1.00 0.00 H new ATOM 899 N SER A 62 5.304 -0.888 -1.159 1.00 0.00 N ATOM 900 CA SER A 62 4.279 -1.805 -1.643 1.00 0.00 C ATOM 901 C SER A 62 4.903 -3.107 -2.134 1.00 0.00 C ATOM 902 O SER A 62 4.307 -3.834 -2.929 1.00 0.00 O ATOM 903 CB SER A 62 3.475 -1.155 -2.771 1.00 0.00 C ATOM 904 OG SER A 62 2.528 -2.061 -3.310 1.00 0.00 O ATOM 0 H SER A 62 5.602 -0.190 -1.841 1.00 0.00 H new ATOM 0 HA SER A 62 3.610 -2.033 -0.813 1.00 0.00 H new ATOM 0 HB2 SER A 62 2.962 -0.270 -2.393 1.00 0.00 H new ATOM 0 HB3 SER A 62 4.151 -0.820 -3.558 1.00 0.00 H new ATOM 0 HG SER A 62 1.886 -1.571 -3.865 1.00 0.00 H new ATOM 910 N SER A 63 6.108 -3.396 -1.654 1.00 0.00 N ATOM 911 CA SER A 63 6.817 -4.609 -2.046 1.00 0.00 C ATOM 912 C SER A 63 6.708 -4.840 -3.550 1.00 0.00 C ATOM 913 O SER A 63 6.531 -5.970 -4.006 1.00 0.00 O ATOM 914 CB SER A 63 6.258 -5.817 -1.292 1.00 0.00 C ATOM 915 OG SER A 63 7.255 -6.807 -1.105 1.00 0.00 O ATOM 0 H SER A 63 6.614 -2.807 -0.993 1.00 0.00 H new ATOM 0 HA SER A 63 7.869 -4.484 -1.790 1.00 0.00 H new ATOM 0 HB2 SER A 63 5.871 -5.498 -0.324 1.00 0.00 H new ATOM 0 HB3 SER A 63 5.420 -6.240 -1.846 1.00 0.00 H new ATOM 0 HG SER A 63 6.873 -7.568 -0.620 1.00 0.00 H new ATOM 921 N LEU A 64 6.815 -3.760 -4.317 1.00 0.00 N ATOM 922 CA LEU A 64 6.729 -3.842 -5.771 1.00 0.00 C ATOM 923 C LEU A 64 8.102 -4.100 -6.384 1.00 0.00 C ATOM 924 O LEU A 64 9.112 -4.125 -5.680 1.00 0.00 O ATOM 925 CB LEU A 64 6.137 -2.552 -6.341 1.00 0.00 C ATOM 926 CG LEU A 64 4.712 -2.216 -5.901 1.00 0.00 C ATOM 927 CD1 LEU A 64 4.422 -0.738 -6.114 1.00 0.00 C ATOM 928 CD2 LEU A 64 3.705 -3.073 -6.655 1.00 0.00 C ATOM 0 H LEU A 64 6.961 -2.817 -3.956 1.00 0.00 H new ATOM 0 HA LEU A 64 6.076 -4.677 -6.025 1.00 0.00 H new ATOM 0 HB2 LEU A 64 6.787 -1.723 -6.062 1.00 0.00 H new ATOM 0 HB3 LEU A 64 6.154 -2.618 -7.429 1.00 0.00 H new ATOM 0 HG LEU A 64 4.620 -2.434 -4.837 1.00 0.00 H new ATOM 0 HD11 LEU A 64 3.403 -0.517 -5.795 1.00 0.00 H new ATOM 0 HD12 LEU A 64 5.122 -0.142 -5.529 1.00 0.00 H new ATOM 0 HD13 LEU A 64 4.532 -0.494 -7.171 1.00 0.00 H new ATOM 0 HD21 LEU A 64 2.696 -2.820 -6.329 1.00 0.00 H new ATOM 0 HD22 LEU A 64 3.798 -2.887 -7.725 1.00 0.00 H new ATOM 0 HD23 LEU A 64 3.899 -4.126 -6.452 1.00 0.00 H new ATOM 940 N ARG A 65 8.132 -4.288 -7.699 1.00 0.00 N ATOM 941 CA ARG A 65 9.381 -4.542 -8.407 1.00 0.00 C ATOM 942 C ARG A 65 9.860 -3.287 -9.131 1.00 0.00 C ATOM 943 O ARG A 65 9.094 -2.357 -9.387 1.00 0.00 O ATOM 944 CB ARG A 65 9.201 -5.684 -9.408 1.00 0.00 C ATOM 945 CG ARG A 65 9.450 -7.060 -8.813 1.00 0.00 C ATOM 946 CD ARG A 65 9.543 -8.126 -9.894 1.00 0.00 C ATOM 947 NE ARG A 65 10.854 -8.139 -10.538 1.00 0.00 N ATOM 948 CZ ARG A 65 11.292 -9.141 -11.292 1.00 0.00 C ATOM 949 NH1 ARG A 65 10.528 -10.205 -11.496 1.00 0.00 N ATOM 950 NH2 ARG A 65 12.497 -9.080 -11.845 1.00 0.00 N ATOM 0 H ARG A 65 7.305 -4.269 -8.296 1.00 0.00 H new ATOM 0 HA ARG A 65 10.135 -4.827 -7.673 1.00 0.00 H new ATOM 0 HB2 ARG A 65 8.188 -5.649 -9.808 1.00 0.00 H new ATOM 0 HB3 ARG A 65 9.881 -5.532 -10.246 1.00 0.00 H new ATOM 0 HG2 ARG A 65 10.374 -7.046 -8.234 1.00 0.00 H new ATOM 0 HG3 ARG A 65 8.645 -7.310 -8.122 1.00 0.00 H new ATOM 0 HD2 ARG A 65 9.344 -9.104 -9.456 1.00 0.00 H new ATOM 0 HD3 ARG A 65 8.772 -7.950 -10.644 1.00 0.00 H new ATOM 0 HE ARG A 65 11.466 -7.335 -10.401 1.00 0.00 H new ATOM 0 HH11 ARG A 65 9.601 -10.256 -11.073 1.00 0.00 H new ATOM 0 HH12 ARG A 65 10.867 -10.973 -12.076 1.00 0.00 H new ATOM 0 HH21 ARG A 65 13.088 -8.263 -11.691 1.00 0.00 H new ATOM 0 HH22 ARG A 65 12.832 -9.850 -12.424 1.00 0.00 H new ATOM 964 N PRO A 66 11.158 -3.258 -9.469 1.00 0.00 N ATOM 965 CA PRO A 66 11.768 -2.123 -10.168 1.00 0.00 C ATOM 966 C PRO A 66 11.289 -2.005 -11.611 1.00 0.00 C ATOM 967 O PRO A 66 11.688 -1.094 -12.335 1.00 0.00 O ATOM 968 CB PRO A 66 13.264 -2.445 -10.127 1.00 0.00 C ATOM 969 CG PRO A 66 13.330 -3.928 -10.005 1.00 0.00 C ATOM 970 CD PRO A 66 12.128 -4.331 -9.196 1.00 0.00 C ATOM 0 HA PRO A 66 11.509 -1.171 -9.704 1.00 0.00 H new ATOM 0 HB2 PRO A 66 13.768 -2.099 -11.030 1.00 0.00 H new ATOM 0 HB3 PRO A 66 13.751 -1.956 -9.283 1.00 0.00 H new ATOM 0 HG2 PRO A 66 13.316 -4.401 -10.987 1.00 0.00 H new ATOM 0 HG3 PRO A 66 14.253 -4.239 -9.514 1.00 0.00 H new ATOM 0 HD2 PRO A 66 11.746 -5.305 -9.502 1.00 0.00 H new ATOM 0 HD3 PRO A 66 12.363 -4.400 -8.134 1.00 0.00 H new ATOM 978 N ASN A 67 10.430 -2.932 -12.022 1.00 0.00 N ATOM 979 CA ASN A 67 9.896 -2.932 -13.379 1.00 0.00 C ATOM 980 C ASN A 67 8.398 -2.644 -13.374 1.00 0.00 C ATOM 981 O ASN A 67 7.846 -2.152 -14.358 1.00 0.00 O ATOM 982 CB ASN A 67 10.166 -4.277 -14.057 1.00 0.00 C ATOM 983 CG ASN A 67 9.839 -5.453 -13.158 1.00 0.00 C ATOM 984 OD1 ASN A 67 10.718 -6.011 -12.501 1.00 0.00 O ATOM 985 ND2 ASN A 67 8.568 -5.836 -13.124 1.00 0.00 N ATOM 0 H ASN A 67 10.089 -3.693 -11.435 1.00 0.00 H new ATOM 0 HA ASN A 67 10.398 -2.143 -13.940 1.00 0.00 H new ATOM 0 HB2 ASN A 67 9.575 -4.346 -14.970 1.00 0.00 H new ATOM 0 HB3 ASN A 67 11.214 -4.329 -14.351 1.00 0.00 H new ATOM 0 HD21 ASN A 67 8.288 -6.621 -12.537 1.00 0.00 H new ATOM 0 HD22 ASN A 67 7.872 -5.345 -13.685 1.00 0.00 H new ATOM 992 N SER A 68 7.745 -2.955 -12.259 1.00 0.00 N ATOM 993 CA SER A 68 6.310 -2.733 -12.126 1.00 0.00 C ATOM 994 C SER A 68 5.973 -1.253 -12.275 1.00 0.00 C ATOM 995 O SER A 68 6.349 -0.430 -11.439 1.00 0.00 O ATOM 996 CB SER A 68 5.816 -3.246 -10.772 1.00 0.00 C ATOM 997 OG SER A 68 4.425 -3.516 -10.805 1.00 0.00 O ATOM 0 H SER A 68 8.187 -3.362 -11.434 1.00 0.00 H new ATOM 0 HA SER A 68 5.807 -3.284 -12.921 1.00 0.00 H new ATOM 0 HB2 SER A 68 6.359 -4.152 -10.503 1.00 0.00 H new ATOM 0 HB3 SER A 68 6.028 -2.506 -10.000 1.00 0.00 H new ATOM 0 HG SER A 68 3.928 -2.672 -10.793 1.00 0.00 H new ATOM 1003 N LYS A 69 5.260 -0.919 -13.346 1.00 0.00 N ATOM 1004 CA LYS A 69 4.870 0.461 -13.606 1.00 0.00 C ATOM 1005 C LYS A 69 3.548 0.791 -12.922 1.00 0.00 C ATOM 1006 O LYS A 69 3.345 1.908 -12.444 1.00 0.00 O ATOM 1007 CB LYS A 69 4.751 0.703 -15.113 1.00 0.00 C ATOM 1008 CG LYS A 69 3.510 0.085 -15.732 1.00 0.00 C ATOM 1009 CD LYS A 69 2.335 1.048 -15.708 1.00 0.00 C ATOM 1010 CE LYS A 69 1.135 0.483 -16.453 1.00 0.00 C ATOM 1011 NZ LYS A 69 1.285 0.617 -17.929 1.00 0.00 N ATOM 0 H LYS A 69 4.941 -1.586 -14.048 1.00 0.00 H new ATOM 0 HA LYS A 69 5.642 1.114 -13.199 1.00 0.00 H new ATOM 0 HB2 LYS A 69 4.744 1.777 -15.301 1.00 0.00 H new ATOM 0 HB3 LYS A 69 5.634 0.299 -15.608 1.00 0.00 H new ATOM 0 HG2 LYS A 69 3.722 -0.206 -16.761 1.00 0.00 H new ATOM 0 HG3 LYS A 69 3.247 -0.824 -15.191 1.00 0.00 H new ATOM 0 HD2 LYS A 69 2.057 1.259 -14.675 1.00 0.00 H new ATOM 0 HD3 LYS A 69 2.631 1.996 -16.158 1.00 0.00 H new ATOM 0 HE2 LYS A 69 1.009 -0.568 -16.195 1.00 0.00 H new ATOM 0 HE3 LYS A 69 0.231 1.000 -16.131 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 0.447 0.221 -18.401 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 1.380 1.622 -18.179 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 2.133 0.102 -18.240 1.00 0.00 H new ATOM 1025 N LYS A 70 2.650 -0.187 -12.876 1.00 0.00 N ATOM 1026 CA LYS A 70 1.347 -0.003 -12.247 1.00 0.00 C ATOM 1027 C LYS A 70 1.230 -0.845 -10.981 1.00 0.00 C ATOM 1028 O LYS A 70 1.721 -1.972 -10.927 1.00 0.00 O ATOM 1029 CB LYS A 70 0.229 -0.374 -13.224 1.00 0.00 C ATOM 1030 CG LYS A 70 0.270 -1.825 -13.672 1.00 0.00 C ATOM 1031 CD LYS A 70 -0.952 -2.187 -14.499 1.00 0.00 C ATOM 1032 CE LYS A 70 -2.102 -2.654 -13.620 1.00 0.00 C ATOM 1033 NZ LYS A 70 -1.925 -4.065 -13.178 1.00 0.00 N ATOM 0 H LYS A 70 2.801 -1.117 -13.267 1.00 0.00 H new ATOM 0 HA LYS A 70 1.249 1.048 -11.974 1.00 0.00 H new ATOM 0 HB2 LYS A 70 -0.734 -0.175 -12.754 1.00 0.00 H new ATOM 0 HB3 LYS A 70 0.295 0.270 -14.101 1.00 0.00 H new ATOM 0 HG2 LYS A 70 1.172 -2.001 -14.258 1.00 0.00 H new ATOM 0 HG3 LYS A 70 0.325 -2.475 -12.799 1.00 0.00 H new ATOM 0 HD2 LYS A 70 -1.267 -1.322 -15.083 1.00 0.00 H new ATOM 0 HD3 LYS A 70 -0.693 -2.973 -15.208 1.00 0.00 H new ATOM 0 HE2 LYS A 70 -2.177 -2.007 -12.746 1.00 0.00 H new ATOM 0 HE3 LYS A 70 -3.039 -2.560 -14.168 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 -2.729 -4.345 -12.581 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 -1.879 -4.686 -14.011 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 -1.043 -4.150 -12.633 1.00 0.00 H new ATOM 1047 N TRP A 71 0.577 -0.290 -9.966 1.00 0.00 N ATOM 1048 CA TRP A 71 0.395 -0.992 -8.700 1.00 0.00 C ATOM 1049 C TRP A 71 -1.083 -1.084 -8.337 1.00 0.00 C ATOM 1050 O TRP A 71 -1.888 -0.257 -8.763 1.00 0.00 O ATOM 1051 CB TRP A 71 1.164 -0.281 -7.585 1.00 0.00 C ATOM 1052 CG TRP A 71 0.641 -0.589 -6.214 1.00 0.00 C ATOM 1053 CD1 TRP A 71 0.804 -1.752 -5.516 1.00 0.00 C ATOM 1054 CD2 TRP A 71 -0.131 0.279 -5.377 1.00 0.00 C ATOM 1055 NE1 TRP A 71 0.179 -1.659 -4.296 1.00 0.00 N ATOM 1056 CE2 TRP A 71 -0.401 -0.423 -4.186 1.00 0.00 C ATOM 1057 CE3 TRP A 71 -0.619 1.581 -5.517 1.00 0.00 C ATOM 1058 CZ2 TRP A 71 -1.137 0.135 -3.144 1.00 0.00 C ATOM 1059 CZ3 TRP A 71 -1.350 2.133 -4.482 1.00 0.00 C ATOM 1060 CH2 TRP A 71 -1.603 1.411 -3.308 1.00 0.00 C ATOM 0 H TRP A 71 0.165 0.643 -9.995 1.00 0.00 H new ATOM 0 HA TRP A 71 0.785 -2.003 -8.813 1.00 0.00 H new ATOM 0 HB2 TRP A 71 2.214 -0.567 -7.638 1.00 0.00 H new ATOM 0 HB3 TRP A 71 1.118 0.795 -7.751 1.00 0.00 H new ATOM 0 HD1 TRP A 71 1.345 -2.617 -5.871 1.00 0.00 H new ATOM 0 HE1 TRP A 71 0.151 -2.392 -3.587 1.00 0.00 H new ATOM 0 HE3 TRP A 71 -0.428 2.146 -6.418 1.00 0.00 H new ATOM 0 HZ2 TRP A 71 -1.333 -0.420 -2.238 1.00 0.00 H new ATOM 0 HZ3 TRP A 71 -1.733 3.138 -4.580 1.00 0.00 H new ATOM 0 HH2 TRP A 71 -2.177 1.871 -2.517 1.00 0.00 H new ATOM 1071 N GLU A 72 -1.432 -2.095 -7.547 1.00 0.00 N ATOM 1072 CA GLU A 72 -2.814 -2.294 -7.128 1.00 0.00 C ATOM 1073 C GLU A 72 -2.940 -2.209 -5.609 1.00 0.00 C ATOM 1074 O GLU A 72 -2.159 -2.816 -4.876 1.00 0.00 O ATOM 1075 CB GLU A 72 -3.329 -3.648 -7.619 1.00 0.00 C ATOM 1076 CG GLU A 72 -3.390 -3.764 -9.132 1.00 0.00 C ATOM 1077 CD GLU A 72 -3.178 -5.185 -9.617 1.00 0.00 C ATOM 1078 OE1 GLU A 72 -2.012 -5.561 -9.861 1.00 0.00 O ATOM 1079 OE2 GLU A 72 -4.177 -5.922 -9.753 1.00 0.00 O ATOM 0 H GLU A 72 -0.777 -2.788 -7.185 1.00 0.00 H new ATOM 0 HA GLU A 72 -3.418 -1.502 -7.570 1.00 0.00 H new ATOM 0 HB2 GLU A 72 -2.685 -4.436 -7.228 1.00 0.00 H new ATOM 0 HB3 GLU A 72 -4.325 -3.819 -7.210 1.00 0.00 H new ATOM 0 HG2 GLU A 72 -4.358 -3.405 -9.481 1.00 0.00 H new ATOM 0 HG3 GLU A 72 -2.632 -3.117 -9.573 1.00 0.00 H new ATOM 1086 N CYS A 73 -3.928 -1.451 -5.145 1.00 0.00 N ATOM 1087 CA CYS A 73 -4.157 -1.285 -3.715 1.00 0.00 C ATOM 1088 C CYS A 73 -4.529 -2.615 -3.065 1.00 0.00 C ATOM 1089 O CYS A 73 -4.791 -3.601 -3.752 1.00 0.00 O ATOM 1090 CB CYS A 73 -5.264 -0.258 -3.470 1.00 0.00 C ATOM 1091 SG CYS A 73 -6.943 -0.879 -3.811 1.00 0.00 S ATOM 0 H CYS A 73 -4.583 -0.942 -5.739 1.00 0.00 H new ATOM 0 HA CYS A 73 -3.232 -0.927 -3.264 1.00 0.00 H new ATOM 0 HB2 CYS A 73 -5.214 0.073 -2.433 1.00 0.00 H new ATOM 0 HB3 CYS A 73 -5.078 0.617 -4.093 1.00 0.00 H new ATOM 0 HG CYS A 73 -6.936 -1.566 -4.915 1.00 0.00 H new ATOM 1096 N ASN A 74 -4.550 -2.633 -1.736 1.00 0.00 N ATOM 1097 CA ASN A 74 -4.889 -3.841 -0.993 1.00 0.00 C ATOM 1098 C ASN A 74 -6.304 -4.305 -1.327 1.00 0.00 C ATOM 1099 O ASN A 74 -6.511 -5.444 -1.745 1.00 0.00 O ATOM 1100 CB ASN A 74 -4.763 -3.592 0.511 1.00 0.00 C ATOM 1101 CG ASN A 74 -5.250 -4.769 1.334 1.00 0.00 C ATOM 1102 OD1 ASN A 74 -5.841 -5.710 0.804 1.00 0.00 O ATOM 1103 ND2 ASN A 74 -5.002 -4.721 2.638 1.00 0.00 N ATOM 0 H ASN A 74 -4.336 -1.825 -1.152 1.00 0.00 H new ATOM 0 HA ASN A 74 -4.190 -4.625 -1.284 1.00 0.00 H new ATOM 0 HB2 ASN A 74 -3.721 -3.387 0.757 1.00 0.00 H new ATOM 0 HB3 ASN A 74 -5.335 -2.703 0.779 1.00 0.00 H new ATOM 0 HD21 ASN A 74 -5.305 -5.484 3.243 1.00 0.00 H new ATOM 0 HD22 ASN A 74 -4.509 -3.921 3.034 1.00 0.00 H new ATOM 1110 N GLU A 75 -7.273 -3.414 -1.139 1.00 0.00 N ATOM 1111 CA GLU A 75 -8.668 -3.733 -1.420 1.00 0.00 C ATOM 1112 C GLU A 75 -8.801 -4.465 -2.752 1.00 0.00 C ATOM 1113 O GLU A 75 -9.615 -5.378 -2.894 1.00 0.00 O ATOM 1114 CB GLU A 75 -9.512 -2.457 -1.439 1.00 0.00 C ATOM 1115 CG GLU A 75 -10.998 -2.713 -1.627 1.00 0.00 C ATOM 1116 CD GLU A 75 -11.314 -3.360 -2.961 1.00 0.00 C ATOM 1117 OE1 GLU A 75 -10.720 -2.945 -3.978 1.00 0.00 O ATOM 1118 OE2 GLU A 75 -12.156 -4.283 -2.988 1.00 0.00 O ATOM 0 H GLU A 75 -7.118 -2.467 -0.794 1.00 0.00 H new ATOM 0 HA GLU A 75 -9.031 -4.388 -0.628 1.00 0.00 H new ATOM 0 HB2 GLU A 75 -9.360 -1.917 -0.504 1.00 0.00 H new ATOM 0 HB3 GLU A 75 -9.159 -1.810 -2.242 1.00 0.00 H new ATOM 0 HG2 GLU A 75 -11.357 -3.354 -0.822 1.00 0.00 H new ATOM 0 HG3 GLU A 75 -11.538 -1.770 -1.548 1.00 0.00 H new ATOM 1125 N CYS A 76 -7.996 -4.056 -3.728 1.00 0.00 N ATOM 1126 CA CYS A 76 -8.024 -4.669 -5.050 1.00 0.00 C ATOM 1127 C CYS A 76 -7.250 -5.985 -5.055 1.00 0.00 C ATOM 1128 O CYS A 76 -7.755 -7.013 -5.507 1.00 0.00 O ATOM 1129 CB CYS A 76 -7.435 -3.715 -6.090 1.00 0.00 C ATOM 1130 SG CYS A 76 -8.465 -2.249 -6.422 1.00 0.00 S ATOM 0 H CYS A 76 -7.316 -3.302 -3.627 1.00 0.00 H new ATOM 0 HA CYS A 76 -9.063 -4.877 -5.305 1.00 0.00 H new ATOM 0 HB2 CYS A 76 -6.453 -3.386 -5.751 1.00 0.00 H new ATOM 0 HB3 CYS A 76 -7.285 -4.259 -7.023 1.00 0.00 H new ATOM 0 HG CYS A 76 -8.474 -1.479 -5.375 1.00 0.00 H new ATOM 1135 N LEU A 77 -6.022 -5.944 -4.549 1.00 0.00 N ATOM 1136 CA LEU A 77 -5.178 -7.133 -4.495 1.00 0.00 C ATOM 1137 C LEU A 77 -5.979 -8.350 -4.043 1.00 0.00 C ATOM 1138 O LEU A 77 -6.996 -8.235 -3.359 1.00 0.00 O ATOM 1139 CB LEU A 77 -4.000 -6.902 -3.546 1.00 0.00 C ATOM 1140 CG LEU A 77 -2.819 -6.119 -4.120 1.00 0.00 C ATOM 1141 CD1 LEU A 77 -1.786 -5.842 -3.038 1.00 0.00 C ATOM 1142 CD2 LEU A 77 -2.190 -6.876 -5.280 1.00 0.00 C ATOM 0 H LEU A 77 -5.589 -5.101 -4.171 1.00 0.00 H new ATOM 0 HA LEU A 77 -4.797 -7.325 -5.498 1.00 0.00 H new ATOM 0 HB2 LEU A 77 -4.367 -6.374 -2.666 1.00 0.00 H new ATOM 0 HB3 LEU A 77 -3.637 -7.872 -3.207 1.00 0.00 H new ATOM 0 HG LEU A 77 -3.188 -5.164 -4.494 1.00 0.00 H new ATOM 0 HD11 LEU A 77 -0.953 -5.284 -3.465 1.00 0.00 H new ATOM 0 HD12 LEU A 77 -2.243 -5.257 -2.240 1.00 0.00 H new ATOM 0 HD13 LEU A 77 -1.421 -6.786 -2.633 1.00 0.00 H new ATOM 0 HD21 LEU A 77 -1.351 -6.304 -5.676 1.00 0.00 H new ATOM 0 HD22 LEU A 77 -1.835 -7.846 -4.932 1.00 0.00 H new ATOM 0 HD23 LEU A 77 -2.932 -7.022 -6.065 1.00 0.00 H new