USER MOD reduce.3.24.130724 H: found=0, std=0, add=418, rem=0, adj=15 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 159:sc= 0.703 USER MOD Set 1.2: A 52 CYS SG : rot -36:sc= 0.767 USER MOD Set 1.3: A 73 CYS SG : rot -129:sc= 1.14 USER MOD Set 1.4: A 76 CYS SG : rot 86:sc= -2.22 USER MOD Set 2.1: A 31 TYR OH : rot -154:sc=0.000769 USER MOD Set 2.2: A 33 GLN : amide:sc= -0.613 K(o=-0.61,f=-3.4!) USER MOD Set 3.1: A 24 CYS SG : rot 158:sc= 0.0994 USER MOD Set 3.2: A 29 CYS SG : rot -70:sc= 0.436 USER MOD Set 3.3: A 61 CYS SG : rot 128:sc= -6.66! USER MOD Single : A 23 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 51 THR OG1 : rot 180:sc= -0.74 USER MOD Single : A 54 SER OG : rot -51:sc= 0.267 USER MOD Single : A 55 HIS : no HD1:sc= -1.96! C(o=-2!,f=-4.1!) USER MOD Single : A 57 THR OG1 : rot 110:sc= -0.849 USER MOD Single : A 58 HIS : no HD1:sc= -0.395 K(o=-0.39,f=-1.9!) USER MOD Single : A 62 SER OG : rot -81:sc= 0.796 USER MOD Single : A 63 SER OG : rot 180:sc= 0 USER MOD Single : A 67 ASN : amide:sc= -0.653 X(o=-0.65,f=-0.31) USER MOD Single : A 68 SER OG : rot 180:sc= 0 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= -0.149 K(o=-0.15,f=-0.9) USER MOD ----------------------------------------------------------------- ATOM 294 N ARG A 22 -3.545 10.462 -0.600 1.00 0.00 N ATOM 295 CA ARG A 22 -2.102 10.330 -0.440 1.00 0.00 C ATOM 296 C ARG A 22 -1.748 9.909 0.983 1.00 0.00 C ATOM 297 O ARG A 22 -1.352 10.735 1.806 1.00 0.00 O ATOM 298 CB ARG A 22 -1.407 11.650 -0.780 1.00 0.00 C ATOM 299 CG ARG A 22 -2.136 12.875 -0.252 1.00 0.00 C ATOM 300 CD ARG A 22 -1.238 14.103 -0.257 1.00 0.00 C ATOM 301 NE ARG A 22 -1.731 15.145 0.639 1.00 0.00 N ATOM 302 CZ ARG A 22 -1.045 16.242 0.939 1.00 0.00 C ATOM 303 NH1 ARG A 22 0.158 16.439 0.416 1.00 0.00 N ATOM 304 NH2 ARG A 22 -1.561 17.145 1.763 1.00 0.00 N ATOM 0 HA ARG A 22 -1.755 9.557 -1.126 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -0.397 11.635 -0.372 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -1.312 11.733 -1.863 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -3.019 13.066 -0.863 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -2.486 12.683 0.762 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -0.230 13.816 0.041 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -1.170 14.499 -1.270 1.00 0.00 H new ATOM 0 HE ARG A 22 -2.653 15.024 1.058 1.00 0.00 H new ATOM 0 HH11 ARG A 22 0.558 15.747 -0.218 1.00 0.00 H new ATOM 0 HH12 ARG A 22 0.683 17.282 0.648 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -2.486 16.997 2.167 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -1.033 17.987 1.992 1.00 0.00 H new ATOM 318 N HIS A 23 -1.896 8.619 1.267 1.00 0.00 N ATOM 319 CA HIS A 23 -1.592 8.087 2.591 1.00 0.00 C ATOM 320 C HIS A 23 -0.963 6.701 2.489 1.00 0.00 C ATOM 321 O HIS A 23 -1.596 5.753 2.025 1.00 0.00 O ATOM 322 CB HIS A 23 -2.862 8.022 3.441 1.00 0.00 C ATOM 323 CG HIS A 23 -2.670 7.324 4.752 1.00 0.00 C ATOM 324 ND1 HIS A 23 -2.114 7.935 5.856 1.00 0.00 N ATOM 325 CD2 HIS A 23 -2.965 6.059 5.133 1.00 0.00 C ATOM 326 CE1 HIS A 23 -2.074 7.076 6.858 1.00 0.00 C ATOM 327 NE2 HIS A 23 -2.585 5.930 6.446 1.00 0.00 N ATOM 0 H HIS A 23 -2.225 7.923 0.598 1.00 0.00 H new ATOM 0 HA HIS A 23 -0.877 8.757 3.069 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -3.217 9.036 3.627 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -3.641 7.510 2.877 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -3.415 5.294 4.518 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -1.689 7.277 7.847 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -2.682 5.086 7.011 1.00 0.00 H new ATOM 336 N CYS A 24 0.288 6.592 2.923 1.00 0.00 N ATOM 337 CA CYS A 24 1.005 5.323 2.880 1.00 0.00 C ATOM 338 C CYS A 24 0.191 4.216 3.544 1.00 0.00 C ATOM 339 O CYS A 24 -0.075 4.261 4.745 1.00 0.00 O ATOM 340 CB CYS A 24 2.363 5.456 3.571 1.00 0.00 C ATOM 341 SG CYS A 24 3.107 3.868 4.064 1.00 0.00 S ATOM 0 H CYS A 24 0.827 7.368 3.309 1.00 0.00 H new ATOM 0 HA CYS A 24 1.162 5.058 1.834 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.050 5.974 2.902 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.248 6.081 4.456 1.00 0.00 H new ATOM 0 HG CYS A 24 4.393 4.012 4.190 1.00 0.00 H new ATOM 346 N ASP A 25 -0.201 3.223 2.754 1.00 0.00 N ATOM 347 CA ASP A 25 -0.984 2.103 3.264 1.00 0.00 C ATOM 348 C ASP A 25 -0.424 0.775 2.761 1.00 0.00 C ATOM 349 O ASP A 25 -1.174 -0.161 2.488 1.00 0.00 O ATOM 350 CB ASP A 25 -2.448 2.244 2.846 1.00 0.00 C ATOM 351 CG ASP A 25 -3.379 1.416 3.710 1.00 0.00 C ATOM 352 OD1 ASP A 25 -3.276 0.172 3.670 1.00 0.00 O ATOM 353 OD2 ASP A 25 -4.211 2.011 4.427 1.00 0.00 O ATOM 0 H ASP A 25 0.010 3.170 1.758 1.00 0.00 H new ATOM 0 HA ASP A 25 -0.923 2.114 4.352 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -2.740 3.293 2.904 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -2.557 1.940 1.805 1.00 0.00 H new ATOM 358 N ALA A 26 0.897 0.703 2.642 1.00 0.00 N ATOM 359 CA ALA A 26 1.557 -0.509 2.173 1.00 0.00 C ATOM 360 C ALA A 26 1.776 -1.492 3.318 1.00 0.00 C ATOM 361 O ALA A 26 1.599 -1.165 4.492 1.00 0.00 O ATOM 362 CB ALA A 26 2.882 -0.166 1.509 1.00 0.00 C ATOM 0 H ALA A 26 1.532 1.470 2.864 1.00 0.00 H new ATOM 0 HA ALA A 26 0.908 -0.985 1.438 1.00 0.00 H new ATOM 0 HB1 ALA A 26 3.364 -1.081 1.164 1.00 0.00 H new ATOM 0 HB2 ALA A 26 2.703 0.493 0.659 1.00 0.00 H new ATOM 0 HB3 ALA A 26 3.530 0.336 2.228 1.00 0.00 H new ATOM 368 N PRO A 27 2.170 -2.727 2.971 1.00 0.00 N ATOM 369 CA PRO A 27 2.422 -3.783 3.956 1.00 0.00 C ATOM 370 C PRO A 27 3.669 -3.513 4.790 1.00 0.00 C ATOM 371 O PRO A 27 3.666 -3.700 6.007 1.00 0.00 O ATOM 372 CB PRO A 27 2.615 -5.033 3.094 1.00 0.00 C ATOM 373 CG PRO A 27 3.078 -4.516 1.776 1.00 0.00 C ATOM 374 CD PRO A 27 2.401 -3.186 1.591 1.00 0.00 C ATOM 0 HA PRO A 27 1.611 -3.868 4.679 1.00 0.00 H new ATOM 0 HB2 PRO A 27 3.349 -5.708 3.534 1.00 0.00 H new ATOM 0 HB3 PRO A 27 1.685 -5.593 2.995 1.00 0.00 H new ATOM 0 HG2 PRO A 27 4.162 -4.407 1.759 1.00 0.00 H new ATOM 0 HG3 PRO A 27 2.814 -5.203 0.973 1.00 0.00 H new ATOM 0 HD2 PRO A 27 3.029 -2.489 1.035 1.00 0.00 H new ATOM 0 HD3 PRO A 27 1.467 -3.284 1.038 1.00 0.00 H new ATOM 382 N ILE A 28 4.733 -3.072 4.129 1.00 0.00 N ATOM 383 CA ILE A 28 5.987 -2.775 4.810 1.00 0.00 C ATOM 384 C ILE A 28 6.584 -1.462 4.315 1.00 0.00 C ATOM 385 O ILE A 28 6.635 -1.205 3.112 1.00 0.00 O ATOM 386 CB ILE A 28 7.017 -3.902 4.611 1.00 0.00 C ATOM 387 CG1 ILE A 28 6.452 -5.234 5.108 1.00 0.00 C ATOM 388 CG2 ILE A 28 8.314 -3.568 5.333 1.00 0.00 C ATOM 389 CD1 ILE A 28 6.297 -5.300 6.611 1.00 0.00 C ATOM 0 H ILE A 28 4.752 -2.912 3.122 1.00 0.00 H new ATOM 0 HA ILE A 28 5.756 -2.689 5.872 1.00 0.00 H new ATOM 0 HB ILE A 28 7.230 -3.995 3.546 1.00 0.00 H new ATOM 0 HG12 ILE A 28 5.481 -5.404 4.643 1.00 0.00 H new ATOM 0 HG13 ILE A 28 7.107 -6.042 4.782 1.00 0.00 H new ATOM 0 HG21 ILE A 28 9.032 -4.374 5.183 1.00 0.00 H new ATOM 0 HG22 ILE A 28 8.723 -2.639 4.935 1.00 0.00 H new ATOM 0 HG23 ILE A 28 8.117 -3.451 6.399 1.00 0.00 H new ATOM 0 HD11 ILE A 28 5.892 -6.272 6.893 1.00 0.00 H new ATOM 0 HD12 ILE A 28 7.269 -5.162 7.083 1.00 0.00 H new ATOM 0 HD13 ILE A 28 5.618 -4.514 6.942 1.00 0.00 H new ATOM 401 N CYS A 29 7.037 -0.634 5.251 1.00 0.00 N ATOM 402 CA CYS A 29 7.633 0.652 4.911 1.00 0.00 C ATOM 403 C CYS A 29 9.085 0.719 5.375 1.00 0.00 C ATOM 404 O CYS A 29 9.382 0.524 6.555 1.00 0.00 O ATOM 405 CB CYS A 29 6.832 1.792 5.544 1.00 0.00 C ATOM 406 SG CYS A 29 6.912 3.359 4.619 1.00 0.00 S ATOM 0 H CYS A 29 7.002 -0.831 6.251 1.00 0.00 H new ATOM 0 HA CYS A 29 7.611 0.759 3.826 1.00 0.00 H new ATOM 0 HB2 CYS A 29 5.789 1.486 5.629 1.00 0.00 H new ATOM 0 HB3 CYS A 29 7.199 1.961 6.557 1.00 0.00 H new ATOM 0 HG CYS A 29 8.105 3.865 4.725 1.00 0.00 H new ATOM 411 N LEU A 30 9.987 0.994 4.439 1.00 0.00 N ATOM 412 CA LEU A 30 11.409 1.087 4.751 1.00 0.00 C ATOM 413 C LEU A 30 11.818 2.534 5.004 1.00 0.00 C ATOM 414 O LEU A 30 12.767 2.802 5.741 1.00 0.00 O ATOM 415 CB LEU A 30 12.241 0.503 3.608 1.00 0.00 C ATOM 416 CG LEU A 30 11.735 -0.812 3.013 1.00 0.00 C ATOM 417 CD1 LEU A 30 12.073 -0.893 1.533 1.00 0.00 C ATOM 418 CD2 LEU A 30 12.324 -1.998 3.763 1.00 0.00 C ATOM 0 H LEU A 30 9.759 1.156 3.458 1.00 0.00 H new ATOM 0 HA LEU A 30 11.595 0.512 5.659 1.00 0.00 H new ATOM 0 HB2 LEU A 30 12.295 1.243 2.809 1.00 0.00 H new ATOM 0 HB3 LEU A 30 13.258 0.348 3.968 1.00 0.00 H new ATOM 0 HG LEU A 30 10.651 -0.843 3.119 1.00 0.00 H new ATOM 0 HD11 LEU A 30 11.705 -1.835 1.127 1.00 0.00 H new ATOM 0 HD12 LEU A 30 11.603 -0.063 1.006 1.00 0.00 H new ATOM 0 HD13 LEU A 30 13.154 -0.839 1.403 1.00 0.00 H new ATOM 0 HD21 LEU A 30 11.953 -2.925 3.326 1.00 0.00 H new ATOM 0 HD22 LEU A 30 13.411 -1.972 3.689 1.00 0.00 H new ATOM 0 HD23 LEU A 30 12.030 -1.948 4.811 1.00 0.00 H new ATOM 430 N TYR A 31 11.095 3.464 4.390 1.00 0.00 N ATOM 431 CA TYR A 31 11.382 4.885 4.549 1.00 0.00 C ATOM 432 C TYR A 31 11.228 5.313 6.005 1.00 0.00 C ATOM 433 O TYR A 31 10.127 5.295 6.554 1.00 0.00 O ATOM 434 CB TYR A 31 10.455 5.716 3.660 1.00 0.00 C ATOM 435 CG TYR A 31 11.001 7.087 3.331 1.00 0.00 C ATOM 436 CD1 TYR A 31 12.225 7.234 2.691 1.00 0.00 C ATOM 437 CD2 TYR A 31 10.292 8.236 3.660 1.00 0.00 C ATOM 438 CE1 TYR A 31 12.728 8.485 2.390 1.00 0.00 C ATOM 439 CE2 TYR A 31 10.786 9.491 3.361 1.00 0.00 C ATOM 440 CZ TYR A 31 12.005 9.610 2.726 1.00 0.00 C ATOM 441 OH TYR A 31 12.502 10.858 2.427 1.00 0.00 O ATOM 0 H TYR A 31 10.306 3.259 3.777 1.00 0.00 H new ATOM 0 HA TYR A 31 12.415 5.057 4.247 1.00 0.00 H new ATOM 0 HB2 TYR A 31 10.273 5.174 2.732 1.00 0.00 H new ATOM 0 HB3 TYR A 31 9.492 5.828 4.158 1.00 0.00 H new ATOM 0 HD1 TYR A 31 12.793 6.355 2.424 1.00 0.00 H new ATOM 0 HD2 TYR A 31 9.338 8.146 4.158 1.00 0.00 H new ATOM 0 HE1 TYR A 31 13.683 8.581 1.894 1.00 0.00 H new ATOM 0 HE2 TYR A 31 10.221 10.374 3.623 1.00 0.00 H new ATOM 0 HH TYR A 31 12.132 11.516 3.052 1.00 0.00 H new ATOM 451 N GLU A 32 12.340 5.697 6.623 1.00 0.00 N ATOM 452 CA GLU A 32 12.329 6.129 8.016 1.00 0.00 C ATOM 453 C GLU A 32 11.080 6.951 8.320 1.00 0.00 C ATOM 454 O GLU A 32 10.276 6.583 9.176 1.00 0.00 O ATOM 455 CB GLU A 32 13.582 6.950 8.328 1.00 0.00 C ATOM 456 CG GLU A 32 13.999 6.893 9.788 1.00 0.00 C ATOM 457 CD GLU A 32 13.001 7.572 10.706 1.00 0.00 C ATOM 458 OE1 GLU A 32 11.992 6.931 11.065 1.00 0.00 O ATOM 459 OE2 GLU A 32 13.231 8.745 11.067 1.00 0.00 O ATOM 0 H GLU A 32 13.259 5.718 6.182 1.00 0.00 H new ATOM 0 HA GLU A 32 12.320 5.240 8.646 1.00 0.00 H new ATOM 0 HB2 GLU A 32 14.405 6.591 7.710 1.00 0.00 H new ATOM 0 HB3 GLU A 32 13.404 7.989 8.050 1.00 0.00 H new ATOM 0 HG2 GLU A 32 14.114 5.852 10.089 1.00 0.00 H new ATOM 0 HG3 GLU A 32 14.974 7.367 9.903 1.00 0.00 H new ATOM 466 N GLN A 33 10.926 8.066 7.613 1.00 0.00 N ATOM 467 CA GLN A 33 9.776 8.941 7.809 1.00 0.00 C ATOM 468 C GLN A 33 8.471 8.166 7.663 1.00 0.00 C ATOM 469 O GLN A 33 7.465 8.501 8.286 1.00 0.00 O ATOM 470 CB GLN A 33 9.812 10.096 6.807 1.00 0.00 C ATOM 471 CG GLN A 33 10.552 11.322 7.317 1.00 0.00 C ATOM 472 CD GLN A 33 11.189 12.125 6.200 1.00 0.00 C ATOM 473 OE1 GLN A 33 10.866 11.944 5.026 1.00 0.00 O ATOM 474 NE2 GLN A 33 12.101 13.021 6.561 1.00 0.00 N ATOM 0 H GLN A 33 11.582 8.385 6.900 1.00 0.00 H new ATOM 0 HA GLN A 33 9.826 9.344 8.820 1.00 0.00 H new ATOM 0 HB2 GLN A 33 10.285 9.753 5.887 1.00 0.00 H new ATOM 0 HB3 GLN A 33 8.790 10.378 6.554 1.00 0.00 H new ATOM 0 HG2 GLN A 33 9.858 11.958 7.867 1.00 0.00 H new ATOM 0 HG3 GLN A 33 11.324 11.010 8.021 1.00 0.00 H new ATOM 0 HE21 GLN A 33 12.339 13.138 7.546 1.00 0.00 H new ATOM 0 HE22 GLN A 33 12.564 13.592 5.853 1.00 0.00 H new ATOM 483 N GLY A 34 8.495 7.126 6.834 1.00 0.00 N ATOM 484 CA GLY A 34 7.307 6.320 6.621 1.00 0.00 C ATOM 485 C GLY A 34 6.033 7.140 6.671 1.00 0.00 C ATOM 486 O GLY A 34 5.015 6.685 7.192 1.00 0.00 O ATOM 0 H GLY A 34 9.316 6.828 6.307 1.00 0.00 H new ATOM 0 HA2 GLY A 34 7.378 5.823 5.654 1.00 0.00 H new ATOM 0 HA3 GLY A 34 7.262 5.538 7.379 1.00 0.00 H new ATOM 490 N ARG A 35 6.090 8.352 6.129 1.00 0.00 N ATOM 491 CA ARG A 35 4.932 9.238 6.117 1.00 0.00 C ATOM 492 C ARG A 35 4.408 9.428 4.697 1.00 0.00 C ATOM 493 O ARG A 35 4.880 8.785 3.759 1.00 0.00 O ATOM 494 CB ARG A 35 5.295 10.594 6.724 1.00 0.00 C ATOM 495 CG ARG A 35 6.043 11.509 5.767 1.00 0.00 C ATOM 496 CD ARG A 35 6.759 12.626 6.510 1.00 0.00 C ATOM 497 NE ARG A 35 5.822 13.588 7.086 1.00 0.00 N ATOM 498 CZ ARG A 35 5.366 13.514 8.331 1.00 0.00 C ATOM 499 NH1 ARG A 35 5.758 12.529 9.127 1.00 0.00 N ATOM 500 NH2 ARG A 35 4.516 14.428 8.783 1.00 0.00 N ATOM 0 H ARG A 35 6.925 8.743 5.693 1.00 0.00 H new ATOM 0 HA ARG A 35 4.147 8.778 6.717 1.00 0.00 H new ATOM 0 HB2 ARG A 35 4.382 11.092 7.051 1.00 0.00 H new ATOM 0 HB3 ARG A 35 5.906 10.433 7.612 1.00 0.00 H new ATOM 0 HG2 ARG A 35 6.767 10.927 5.197 1.00 0.00 H new ATOM 0 HG3 ARG A 35 5.343 11.938 5.050 1.00 0.00 H new ATOM 0 HD2 ARG A 35 7.373 12.199 7.303 1.00 0.00 H new ATOM 0 HD3 ARG A 35 7.434 13.142 5.827 1.00 0.00 H new ATOM 0 HE ARG A 35 5.501 14.358 6.500 1.00 0.00 H new ATOM 0 HH11 ARG A 35 6.412 11.825 8.784 1.00 0.00 H new ATOM 0 HH12 ARG A 35 5.406 12.475 10.083 1.00 0.00 H new ATOM 0 HH21 ARG A 35 4.213 15.188 8.174 1.00 0.00 H new ATOM 0 HH22 ARG A 35 4.166 14.370 9.739 1.00 0.00 H new ATOM 514 N ASP A 36 3.430 10.314 4.546 1.00 0.00 N ATOM 515 CA ASP A 36 2.841 10.589 3.241 1.00 0.00 C ATOM 516 C ASP A 36 3.746 11.501 2.418 1.00 0.00 C ATOM 517 O ASP A 36 3.280 12.451 1.789 1.00 0.00 O ATOM 518 CB ASP A 36 1.462 11.230 3.404 1.00 0.00 C ATOM 519 CG ASP A 36 1.508 12.498 4.234 1.00 0.00 C ATOM 520 OD1 ASP A 36 1.575 12.391 5.476 1.00 0.00 O ATOM 521 OD2 ASP A 36 1.476 13.597 3.642 1.00 0.00 O ATOM 0 H ASP A 36 3.028 10.854 5.312 1.00 0.00 H new ATOM 0 HA ASP A 36 2.732 9.642 2.712 1.00 0.00 H new ATOM 0 HB2 ASP A 36 1.052 11.458 2.420 1.00 0.00 H new ATOM 0 HB3 ASP A 36 0.786 10.516 3.874 1.00 0.00 H new ATOM 526 N SER A 37 5.042 11.206 2.428 1.00 0.00 N ATOM 527 CA SER A 37 6.013 12.002 1.687 1.00 0.00 C ATOM 528 C SER A 37 6.543 11.230 0.483 1.00 0.00 C ATOM 529 O SER A 37 6.762 10.021 0.553 1.00 0.00 O ATOM 530 CB SER A 37 7.174 12.407 2.598 1.00 0.00 C ATOM 531 OG SER A 37 7.727 13.649 2.199 1.00 0.00 O ATOM 0 H SER A 37 5.444 10.421 2.941 1.00 0.00 H new ATOM 0 HA SER A 37 5.511 12.901 1.328 1.00 0.00 H new ATOM 0 HB2 SER A 37 6.825 12.475 3.628 1.00 0.00 H new ATOM 0 HB3 SER A 37 7.945 11.637 2.573 1.00 0.00 H new ATOM 0 HG SER A 37 8.466 13.886 2.798 1.00 0.00 H new ATOM 537 N PHE A 38 6.746 11.939 -0.623 1.00 0.00 N ATOM 538 CA PHE A 38 7.248 11.321 -1.845 1.00 0.00 C ATOM 539 C PHE A 38 7.979 12.344 -2.710 1.00 0.00 C ATOM 540 O PHE A 38 7.705 13.541 -2.638 1.00 0.00 O ATOM 541 CB PHE A 38 6.098 10.697 -2.637 1.00 0.00 C ATOM 542 CG PHE A 38 5.180 9.855 -1.797 1.00 0.00 C ATOM 543 CD1 PHE A 38 4.248 10.446 -0.960 1.00 0.00 C ATOM 544 CD2 PHE A 38 5.250 8.472 -1.845 1.00 0.00 C ATOM 545 CE1 PHE A 38 3.402 9.675 -0.186 1.00 0.00 C ATOM 546 CE2 PHE A 38 4.406 7.695 -1.074 1.00 0.00 C ATOM 547 CZ PHE A 38 3.481 8.297 -0.242 1.00 0.00 C ATOM 0 H PHE A 38 6.571 12.941 -0.698 1.00 0.00 H new ATOM 0 HA PHE A 38 7.952 10.538 -1.563 1.00 0.00 H new ATOM 0 HB2 PHE A 38 5.520 11.491 -3.109 1.00 0.00 H new ATOM 0 HB3 PHE A 38 6.510 10.083 -3.438 1.00 0.00 H new ATOM 0 HD1 PHE A 38 4.182 11.523 -0.912 1.00 0.00 H new ATOM 0 HD2 PHE A 38 5.972 7.996 -2.492 1.00 0.00 H new ATOM 0 HE1 PHE A 38 2.680 10.149 0.462 1.00 0.00 H new ATOM 0 HE2 PHE A 38 4.469 6.618 -1.122 1.00 0.00 H new ATOM 0 HZ PHE A 38 2.822 7.692 0.363 1.00 0.00 H new ATOM 557 N GLU A 39 8.911 11.862 -3.526 1.00 0.00 N ATOM 558 CA GLU A 39 9.683 12.734 -4.404 1.00 0.00 C ATOM 559 C GLU A 39 9.105 12.733 -5.816 1.00 0.00 C ATOM 560 O GLU A 39 8.200 11.959 -6.128 1.00 0.00 O ATOM 561 CB GLU A 39 11.147 12.292 -4.440 1.00 0.00 C ATOM 562 CG GLU A 39 12.121 13.430 -4.693 1.00 0.00 C ATOM 563 CD GLU A 39 11.811 14.659 -3.860 1.00 0.00 C ATOM 564 OE1 GLU A 39 11.357 14.495 -2.708 1.00 0.00 O ATOM 565 OE2 GLU A 39 12.021 15.784 -4.360 1.00 0.00 O ATOM 0 H GLU A 39 9.150 10.873 -3.597 1.00 0.00 H new ATOM 0 HA GLU A 39 9.627 13.748 -4.008 1.00 0.00 H new ATOM 0 HB2 GLU A 39 11.397 11.815 -3.492 1.00 0.00 H new ATOM 0 HB3 GLU A 39 11.271 11.539 -5.218 1.00 0.00 H new ATOM 0 HG2 GLU A 39 13.134 13.092 -4.473 1.00 0.00 H new ATOM 0 HG3 GLU A 39 12.096 13.696 -5.750 1.00 0.00 H new ATOM 572 N ASP A 40 9.634 13.607 -6.666 1.00 0.00 N ATOM 573 CA ASP A 40 9.172 13.708 -8.045 1.00 0.00 C ATOM 574 C ASP A 40 9.100 12.331 -8.697 1.00 0.00 C ATOM 575 O ASP A 40 8.140 12.015 -9.398 1.00 0.00 O ATOM 576 CB ASP A 40 10.100 14.619 -8.850 1.00 0.00 C ATOM 577 CG ASP A 40 9.388 15.293 -10.007 1.00 0.00 C ATOM 578 OD1 ASP A 40 8.709 14.585 -10.779 1.00 0.00 O ATOM 579 OD2 ASP A 40 9.511 16.529 -10.141 1.00 0.00 O ATOM 0 H ASP A 40 10.383 14.256 -6.424 1.00 0.00 H new ATOM 0 HA ASP A 40 8.170 14.138 -8.036 1.00 0.00 H new ATOM 0 HB2 ASP A 40 10.518 15.380 -8.191 1.00 0.00 H new ATOM 0 HB3 ASP A 40 10.936 14.034 -9.233 1.00 0.00 H new ATOM 584 N GLU A 41 10.124 11.516 -8.460 1.00 0.00 N ATOM 585 CA GLU A 41 10.176 10.173 -9.026 1.00 0.00 C ATOM 586 C GLU A 41 11.303 9.360 -8.394 1.00 0.00 C ATOM 587 O GLU A 41 12.126 9.893 -7.651 1.00 0.00 O ATOM 588 CB GLU A 41 10.371 10.242 -10.542 1.00 0.00 C ATOM 589 CG GLU A 41 11.715 10.816 -10.957 1.00 0.00 C ATOM 590 CD GLU A 41 11.787 11.115 -12.442 1.00 0.00 C ATOM 591 OE1 GLU A 41 11.415 10.233 -13.244 1.00 0.00 O ATOM 592 OE2 GLU A 41 12.217 12.231 -12.802 1.00 0.00 O ATOM 0 H GLU A 41 10.927 11.762 -7.881 1.00 0.00 H new ATOM 0 HA GLU A 41 9.229 9.678 -8.811 1.00 0.00 H new ATOM 0 HB2 GLU A 41 10.269 9.240 -10.959 1.00 0.00 H new ATOM 0 HB3 GLU A 41 9.576 10.850 -10.975 1.00 0.00 H new ATOM 0 HG2 GLU A 41 11.904 11.731 -10.396 1.00 0.00 H new ATOM 0 HG3 GLU A 41 12.504 10.112 -10.693 1.00 0.00 H new ATOM 599 N GLY A 42 11.331 8.065 -8.694 1.00 0.00 N ATOM 600 CA GLY A 42 12.359 7.199 -8.147 1.00 0.00 C ATOM 601 C GLY A 42 11.782 5.981 -7.454 1.00 0.00 C ATOM 602 O GLY A 42 11.044 5.205 -8.060 1.00 0.00 O ATOM 0 H GLY A 42 10.660 7.600 -9.306 1.00 0.00 H new ATOM 0 HA2 GLY A 42 13.023 6.876 -8.949 1.00 0.00 H new ATOM 0 HA3 GLY A 42 12.966 7.763 -7.439 1.00 0.00 H new ATOM 606 N ARG A 43 12.121 5.811 -6.180 1.00 0.00 N ATOM 607 CA ARG A 43 11.634 4.677 -5.404 1.00 0.00 C ATOM 608 C ARG A 43 10.661 5.136 -4.322 1.00 0.00 C ATOM 609 O ARG A 43 9.744 4.405 -3.947 1.00 0.00 O ATOM 610 CB ARG A 43 12.805 3.927 -4.767 1.00 0.00 C ATOM 611 CG ARG A 43 13.678 4.800 -3.882 1.00 0.00 C ATOM 612 CD ARG A 43 14.672 3.969 -3.085 1.00 0.00 C ATOM 613 NE ARG A 43 15.932 3.788 -3.801 1.00 0.00 N ATOM 614 CZ ARG A 43 16.789 2.807 -3.544 1.00 0.00 C ATOM 615 NH1 ARG A 43 16.522 1.921 -2.593 1.00 0.00 N ATOM 616 NH2 ARG A 43 17.915 2.709 -4.238 1.00 0.00 N ATOM 0 H ARG A 43 12.731 6.444 -5.663 1.00 0.00 H new ATOM 0 HA ARG A 43 11.107 4.005 -6.081 1.00 0.00 H new ATOM 0 HB2 ARG A 43 12.416 3.099 -4.175 1.00 0.00 H new ATOM 0 HB3 ARG A 43 13.420 3.494 -5.556 1.00 0.00 H new ATOM 0 HG2 ARG A 43 14.216 5.521 -4.498 1.00 0.00 H new ATOM 0 HG3 ARG A 43 13.049 5.371 -3.199 1.00 0.00 H new ATOM 0 HD2 ARG A 43 14.865 4.454 -2.128 1.00 0.00 H new ATOM 0 HD3 ARG A 43 14.236 2.994 -2.866 1.00 0.00 H new ATOM 0 HE ARG A 43 16.167 4.452 -4.539 1.00 0.00 H new ATOM 0 HH11 ARG A 43 15.657 1.993 -2.058 1.00 0.00 H new ATOM 0 HH12 ARG A 43 17.182 1.168 -2.397 1.00 0.00 H new ATOM 0 HH21 ARG A 43 18.123 3.388 -4.970 1.00 0.00 H new ATOM 0 HH22 ARG A 43 18.572 1.955 -4.039 1.00 0.00 H new ATOM 630 N TRP A 44 10.868 6.350 -3.825 1.00 0.00 N ATOM 631 CA TRP A 44 10.010 6.906 -2.785 1.00 0.00 C ATOM 632 C TRP A 44 8.961 7.836 -3.385 1.00 0.00 C ATOM 633 O TRP A 44 8.565 8.823 -2.764 1.00 0.00 O ATOM 634 CB TRP A 44 10.848 7.662 -1.752 1.00 0.00 C ATOM 635 CG TRP A 44 11.982 6.852 -1.201 1.00 0.00 C ATOM 636 CD1 TRP A 44 13.300 7.207 -1.163 1.00 0.00 C ATOM 637 CD2 TRP A 44 11.898 5.550 -0.611 1.00 0.00 C ATOM 638 NE1 TRP A 44 14.041 6.204 -0.585 1.00 0.00 N ATOM 639 CE2 TRP A 44 13.204 5.177 -0.237 1.00 0.00 C ATOM 640 CE3 TRP A 44 10.847 4.664 -0.360 1.00 0.00 C ATOM 641 CZ2 TRP A 44 13.484 3.957 0.373 1.00 0.00 C ATOM 642 CZ3 TRP A 44 11.126 3.453 0.244 1.00 0.00 C ATOM 643 CH2 TRP A 44 12.435 3.109 0.606 1.00 0.00 C ATOM 0 H TRP A 44 11.622 6.968 -4.125 1.00 0.00 H new ATOM 0 HA TRP A 44 9.498 6.080 -2.292 1.00 0.00 H new ATOM 0 HB2 TRP A 44 11.246 8.567 -2.210 1.00 0.00 H new ATOM 0 HB3 TRP A 44 10.203 7.977 -0.931 1.00 0.00 H new ATOM 0 HD1 TRP A 44 13.701 8.139 -1.533 1.00 0.00 H new ATOM 0 HE1 TRP A 44 15.050 6.222 -0.439 1.00 0.00 H new ATOM 0 HE3 TRP A 44 9.834 4.921 -0.633 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 14.492 3.689 0.652 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 10.321 2.760 0.440 1.00 0.00 H new ATOM 0 HH2 TRP A 44 12.620 2.156 1.078 1.00 0.00 H new ATOM 654 N ARG A 45 8.514 7.516 -4.595 1.00 0.00 N ATOM 655 CA ARG A 45 7.512 8.324 -5.278 1.00 0.00 C ATOM 656 C ARG A 45 6.103 7.867 -4.912 1.00 0.00 C ATOM 657 O ARG A 45 5.874 6.690 -4.629 1.00 0.00 O ATOM 658 CB ARG A 45 7.708 8.244 -6.793 1.00 0.00 C ATOM 659 CG ARG A 45 7.392 6.877 -7.377 1.00 0.00 C ATOM 660 CD ARG A 45 7.860 6.765 -8.819 1.00 0.00 C ATOM 661 NE ARG A 45 6.883 7.314 -9.756 1.00 0.00 N ATOM 662 CZ ARG A 45 5.813 6.649 -10.177 1.00 0.00 C ATOM 663 NH1 ARG A 45 5.584 5.416 -9.747 1.00 0.00 N ATOM 664 NH2 ARG A 45 4.970 7.217 -11.030 1.00 0.00 N ATOM 0 H ARG A 45 8.830 6.702 -5.122 1.00 0.00 H new ATOM 0 HA ARG A 45 7.635 9.358 -4.956 1.00 0.00 H new ATOM 0 HB2 ARG A 45 7.074 8.990 -7.273 1.00 0.00 H new ATOM 0 HB3 ARG A 45 8.740 8.502 -7.031 1.00 0.00 H new ATOM 0 HG2 ARG A 45 7.872 6.104 -6.777 1.00 0.00 H new ATOM 0 HG3 ARG A 45 6.318 6.698 -7.327 1.00 0.00 H new ATOM 0 HD2 ARG A 45 8.808 7.291 -8.934 1.00 0.00 H new ATOM 0 HD3 ARG A 45 8.045 5.718 -9.060 1.00 0.00 H new ATOM 0 HE ARG A 45 7.031 8.260 -10.106 1.00 0.00 H new ATOM 0 HH11 ARG A 45 6.230 4.976 -9.092 1.00 0.00 H new ATOM 0 HH12 ARG A 45 4.762 4.907 -10.072 1.00 0.00 H new ATOM 0 HH21 ARG A 45 5.143 8.165 -11.363 1.00 0.00 H new ATOM 0 HH22 ARG A 45 4.149 6.705 -11.353 1.00 0.00 H new ATOM 678 N LEU A 46 5.162 8.804 -4.918 1.00 0.00 N ATOM 679 CA LEU A 46 3.775 8.498 -4.586 1.00 0.00 C ATOM 680 C LEU A 46 3.113 7.693 -5.700 1.00 0.00 C ATOM 681 O LEU A 46 2.854 8.213 -6.785 1.00 0.00 O ATOM 682 CB LEU A 46 2.992 9.789 -4.341 1.00 0.00 C ATOM 683 CG LEU A 46 1.715 9.652 -3.511 1.00 0.00 C ATOM 684 CD1 LEU A 46 1.436 10.936 -2.744 1.00 0.00 C ATOM 685 CD2 LEU A 46 0.535 9.295 -4.403 1.00 0.00 C ATOM 0 H LEU A 46 5.334 9.782 -5.149 1.00 0.00 H new ATOM 0 HA LEU A 46 3.769 7.898 -3.676 1.00 0.00 H new ATOM 0 HB2 LEU A 46 3.650 10.501 -3.843 1.00 0.00 H new ATOM 0 HB3 LEU A 46 2.729 10.220 -5.307 1.00 0.00 H new ATOM 0 HG LEU A 46 1.858 8.846 -2.791 1.00 0.00 H new ATOM 0 HD11 LEU A 46 0.524 10.820 -2.159 1.00 0.00 H new ATOM 0 HD12 LEU A 46 2.270 11.149 -2.076 1.00 0.00 H new ATOM 0 HD13 LEU A 46 1.314 11.760 -3.447 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -0.365 9.202 -3.795 1.00 0.00 H new ATOM 0 HD22 LEU A 46 0.391 10.079 -5.147 1.00 0.00 H new ATOM 0 HD23 LEU A 46 0.733 8.349 -4.907 1.00 0.00 H new ATOM 697 N ILE A 47 2.841 6.422 -5.422 1.00 0.00 N ATOM 698 CA ILE A 47 2.207 5.546 -6.399 1.00 0.00 C ATOM 699 C ILE A 47 0.750 5.281 -6.036 1.00 0.00 C ATOM 700 O ILE A 47 0.456 4.687 -4.998 1.00 0.00 O ATOM 701 CB ILE A 47 2.948 4.201 -6.515 1.00 0.00 C ATOM 702 CG1 ILE A 47 4.403 4.430 -6.930 1.00 0.00 C ATOM 703 CG2 ILE A 47 2.244 3.292 -7.511 1.00 0.00 C ATOM 704 CD1 ILE A 47 5.113 3.167 -7.365 1.00 0.00 C ATOM 0 H ILE A 47 3.050 5.977 -4.529 1.00 0.00 H new ATOM 0 HA ILE A 47 2.252 6.060 -7.359 1.00 0.00 H new ATOM 0 HB ILE A 47 2.940 3.713 -5.540 1.00 0.00 H new ATOM 0 HG12 ILE A 47 4.430 5.152 -7.746 1.00 0.00 H new ATOM 0 HG13 ILE A 47 4.945 4.873 -6.095 1.00 0.00 H new ATOM 0 HG21 ILE A 47 2.780 2.345 -7.582 1.00 0.00 H new ATOM 0 HG22 ILE A 47 1.223 3.107 -7.176 1.00 0.00 H new ATOM 0 HG23 ILE A 47 2.224 3.771 -8.490 1.00 0.00 H new ATOM 0 HD11 ILE A 47 6.139 3.405 -7.645 1.00 0.00 H new ATOM 0 HD12 ILE A 47 5.117 2.451 -6.543 1.00 0.00 H new ATOM 0 HD13 ILE A 47 4.594 2.734 -8.221 1.00 0.00 H new ATOM 716 N LEU A 48 -0.159 5.724 -6.898 1.00 0.00 N ATOM 717 CA LEU A 48 -1.587 5.533 -6.669 1.00 0.00 C ATOM 718 C LEU A 48 -2.094 4.293 -7.398 1.00 0.00 C ATOM 719 O LEU A 48 -1.606 3.949 -8.475 1.00 0.00 O ATOM 720 CB LEU A 48 -2.367 6.765 -7.132 1.00 0.00 C ATOM 721 CG LEU A 48 -2.215 8.018 -6.270 1.00 0.00 C ATOM 722 CD1 LEU A 48 -2.688 9.249 -7.028 1.00 0.00 C ATOM 723 CD2 LEU A 48 -2.983 7.865 -4.965 1.00 0.00 C ATOM 0 H LEU A 48 0.067 6.218 -7.761 1.00 0.00 H new ATOM 0 HA LEU A 48 -1.743 5.392 -5.599 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -2.055 7.007 -8.148 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -3.425 6.505 -7.177 1.00 0.00 H new ATOM 0 HG LEU A 48 -1.159 8.146 -6.034 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -2.572 10.131 -6.398 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -2.094 9.369 -7.934 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -3.738 9.130 -7.296 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -2.863 8.767 -4.364 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -4.040 7.711 -5.181 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -2.596 7.008 -4.414 1.00 0.00 H new ATOM 735 N CYS A 49 -3.078 3.625 -6.804 1.00 0.00 N ATOM 736 CA CYS A 49 -3.654 2.424 -7.397 1.00 0.00 C ATOM 737 C CYS A 49 -4.137 2.696 -8.818 1.00 0.00 C ATOM 738 O CYS A 49 -4.506 3.821 -9.154 1.00 0.00 O ATOM 739 CB CYS A 49 -4.814 1.913 -6.540 1.00 0.00 C ATOM 740 SG CYS A 49 -5.724 0.518 -7.277 1.00 0.00 S ATOM 0 H CYS A 49 -3.493 3.895 -5.912 1.00 0.00 H new ATOM 0 HA CYS A 49 -2.877 1.660 -7.437 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -4.427 1.607 -5.568 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -5.509 2.733 -6.362 1.00 0.00 H new ATOM 0 HG CYS A 49 -6.359 -0.127 -6.344 1.00 0.00 H new ATOM 745 N ALA A 50 -4.133 1.658 -9.648 1.00 0.00 N ATOM 746 CA ALA A 50 -4.573 1.785 -11.032 1.00 0.00 C ATOM 747 C ALA A 50 -6.001 1.277 -11.202 1.00 0.00 C ATOM 748 O ALA A 50 -6.805 1.880 -11.913 1.00 0.00 O ATOM 749 CB ALA A 50 -3.629 1.031 -11.957 1.00 0.00 C ATOM 0 H ALA A 50 -3.830 0.720 -9.386 1.00 0.00 H new ATOM 0 HA ALA A 50 -4.557 2.842 -11.297 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -3.970 1.134 -12.987 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -2.624 1.442 -11.864 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -3.617 -0.024 -11.683 1.00 0.00 H new ATOM 755 N THR A 51 -6.310 0.163 -10.546 1.00 0.00 N ATOM 756 CA THR A 51 -7.640 -0.427 -10.626 1.00 0.00 C ATOM 757 C THR A 51 -8.712 0.574 -10.211 1.00 0.00 C ATOM 758 O THR A 51 -9.500 1.034 -11.037 1.00 0.00 O ATOM 759 CB THR A 51 -7.753 -1.681 -9.739 1.00 0.00 C ATOM 760 OG1 THR A 51 -6.935 -2.731 -10.267 1.00 0.00 O ATOM 761 CG2 THR A 51 -9.197 -2.152 -9.649 1.00 0.00 C ATOM 0 H THR A 51 -5.657 -0.349 -9.953 1.00 0.00 H new ATOM 0 HA THR A 51 -7.797 -0.712 -11.666 1.00 0.00 H new ATOM 0 HB THR A 51 -7.409 -1.422 -8.738 1.00 0.00 H new ATOM 0 HG1 THR A 51 -7.011 -3.524 -9.696 1.00 0.00 H new ATOM 0 HG21 THR A 51 -9.252 -3.039 -9.017 1.00 0.00 H new ATOM 0 HG22 THR A 51 -9.811 -1.361 -9.218 1.00 0.00 H new ATOM 0 HG23 THR A 51 -9.564 -2.394 -10.647 1.00 0.00 H new ATOM 769 N CYS A 52 -8.736 0.908 -8.925 1.00 0.00 N ATOM 770 CA CYS A 52 -9.711 1.856 -8.398 1.00 0.00 C ATOM 771 C CYS A 52 -9.076 3.227 -8.184 1.00 0.00 C ATOM 772 O CYS A 52 -9.742 4.255 -8.294 1.00 0.00 O ATOM 773 CB CYS A 52 -10.295 1.340 -7.082 1.00 0.00 C ATOM 774 SG CYS A 52 -9.131 1.392 -5.681 1.00 0.00 S ATOM 0 H CYS A 52 -8.091 0.536 -8.228 1.00 0.00 H new ATOM 0 HA CYS A 52 -10.514 1.958 -9.128 1.00 0.00 H new ATOM 0 HB2 CYS A 52 -11.176 1.931 -6.831 1.00 0.00 H new ATOM 0 HB3 CYS A 52 -10.631 0.313 -7.224 1.00 0.00 H new ATOM 0 HG CYS A 52 -7.934 1.109 -6.101 1.00 0.00 H new ATOM 779 N GLY A 53 -7.783 3.232 -7.876 1.00 0.00 N ATOM 780 CA GLY A 53 -7.079 4.481 -7.651 1.00 0.00 C ATOM 781 C GLY A 53 -7.554 5.197 -6.402 1.00 0.00 C ATOM 782 O GLY A 53 -7.708 6.418 -6.399 1.00 0.00 O ATOM 0 H GLY A 53 -7.210 2.394 -7.778 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -6.010 4.282 -7.568 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -7.216 5.133 -8.514 1.00 0.00 H new ATOM 786 N SER A 54 -7.788 4.436 -5.338 1.00 0.00 N ATOM 787 CA SER A 54 -8.254 5.004 -4.079 1.00 0.00 C ATOM 788 C SER A 54 -7.229 4.780 -2.970 1.00 0.00 C ATOM 789 O SER A 54 -7.582 4.683 -1.794 1.00 0.00 O ATOM 790 CB SER A 54 -9.596 4.386 -3.681 1.00 0.00 C ATOM 791 OG SER A 54 -10.230 5.151 -2.671 1.00 0.00 O ATOM 0 H SER A 54 -7.662 3.424 -5.323 1.00 0.00 H new ATOM 0 HA SER A 54 -8.384 6.077 -4.219 1.00 0.00 H new ATOM 0 HB2 SER A 54 -10.244 4.323 -4.555 1.00 0.00 H new ATOM 0 HB3 SER A 54 -9.440 3.367 -3.326 1.00 0.00 H new ATOM 0 HG SER A 54 -9.603 5.303 -1.933 1.00 0.00 H new ATOM 797 N HIS A 55 -5.959 4.699 -3.354 1.00 0.00 N ATOM 798 CA HIS A 55 -4.882 4.488 -2.394 1.00 0.00 C ATOM 799 C HIS A 55 -3.579 5.104 -2.894 1.00 0.00 C ATOM 800 O HIS A 55 -3.401 5.315 -4.092 1.00 0.00 O ATOM 801 CB HIS A 55 -4.687 2.993 -2.135 1.00 0.00 C ATOM 802 CG HIS A 55 -5.684 2.416 -1.178 1.00 0.00 C ATOM 803 ND1 HIS A 55 -5.362 2.044 0.110 1.00 0.00 N ATOM 804 CD2 HIS A 55 -7.003 2.149 -1.327 1.00 0.00 C ATOM 805 CE1 HIS A 55 -6.439 1.571 0.712 1.00 0.00 C ATOM 806 NE2 HIS A 55 -7.449 1.625 -0.138 1.00 0.00 N ATOM 0 H HIS A 55 -5.651 4.776 -4.323 1.00 0.00 H new ATOM 0 HA HIS A 55 -5.160 4.978 -1.461 1.00 0.00 H new ATOM 0 HB2 HIS A 55 -4.752 2.457 -3.082 1.00 0.00 H new ATOM 0 HB3 HIS A 55 -3.683 2.828 -1.744 1.00 0.00 H new ATOM 0 HD2 HIS A 55 -7.594 2.317 -2.215 1.00 0.00 H new ATOM 0 HE1 HIS A 55 -6.486 1.203 1.726 1.00 0.00 H new ATOM 0 HE2 HIS A 55 -8.405 1.326 0.057 1.00 0.00 H new ATOM 815 N GLY A 56 -2.671 5.390 -1.966 1.00 0.00 N ATOM 816 CA GLY A 56 -1.397 5.980 -2.332 1.00 0.00 C ATOM 817 C GLY A 56 -0.276 5.563 -1.401 1.00 0.00 C ATOM 818 O GLY A 56 -0.324 5.829 -0.199 1.00 0.00 O ATOM 0 H GLY A 56 -2.795 5.224 -0.967 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -1.145 5.689 -3.352 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -1.487 7.066 -2.323 1.00 0.00 H new ATOM 822 N THR A 57 0.738 4.906 -1.955 1.00 0.00 N ATOM 823 CA THR A 57 1.875 4.448 -1.166 1.00 0.00 C ATOM 824 C THR A 57 3.173 4.558 -1.957 1.00 0.00 C ATOM 825 O THR A 57 3.158 4.799 -3.165 1.00 0.00 O ATOM 826 CB THR A 57 1.689 2.990 -0.706 1.00 0.00 C ATOM 827 OG1 THR A 57 2.499 2.733 0.447 1.00 0.00 O ATOM 828 CG2 THR A 57 2.060 2.020 -1.819 1.00 0.00 C ATOM 0 H THR A 57 0.795 4.679 -2.948 1.00 0.00 H new ATOM 0 HA THR A 57 1.931 5.093 -0.289 1.00 0.00 H new ATOM 0 HB THR A 57 0.639 2.843 -0.452 1.00 0.00 H new ATOM 0 HG1 THR A 57 1.924 2.624 1.233 1.00 0.00 H new ATOM 0 HG21 THR A 57 1.921 0.996 -1.471 1.00 0.00 H new ATOM 0 HG22 THR A 57 1.423 2.199 -2.685 1.00 0.00 H new ATOM 0 HG23 THR A 57 3.103 2.169 -2.099 1.00 0.00 H new ATOM 836 N HIS A 58 4.297 4.380 -1.270 1.00 0.00 N ATOM 837 CA HIS A 58 5.605 4.458 -1.910 1.00 0.00 C ATOM 838 C HIS A 58 5.793 3.316 -2.904 1.00 0.00 C ATOM 839 O HIS A 58 4.878 2.526 -3.137 1.00 0.00 O ATOM 840 CB HIS A 58 6.714 4.421 -0.857 1.00 0.00 C ATOM 841 CG HIS A 58 6.500 5.381 0.272 1.00 0.00 C ATOM 842 ND1 HIS A 58 5.598 5.154 1.291 1.00 0.00 N ATOM 843 CD2 HIS A 58 7.077 6.575 0.542 1.00 0.00 C ATOM 844 CE1 HIS A 58 5.629 6.168 2.137 1.00 0.00 C ATOM 845 NE2 HIS A 58 6.519 7.044 1.705 1.00 0.00 N ATOM 0 H HIS A 58 4.328 4.181 -0.270 1.00 0.00 H new ATOM 0 HA HIS A 58 5.661 5.401 -2.453 1.00 0.00 H new ATOM 0 HB2 HIS A 58 6.788 3.411 -0.455 1.00 0.00 H new ATOM 0 HB3 HIS A 58 7.667 4.644 -1.337 1.00 0.00 H new ATOM 0 HD2 HIS A 58 7.836 7.067 -0.048 1.00 0.00 H new ATOM 0 HE1 HIS A 58 5.029 6.265 3.030 1.00 0.00 H new ATOM 0 HE2 HIS A 58 6.753 7.925 2.162 1.00 0.00 H new ATOM 853 N ARG A 59 6.985 3.235 -3.487 1.00 0.00 N ATOM 854 CA ARG A 59 7.291 2.191 -4.457 1.00 0.00 C ATOM 855 C ARG A 59 7.775 0.924 -3.758 1.00 0.00 C ATOM 856 O ARG A 59 7.118 -0.116 -3.811 1.00 0.00 O ATOM 857 CB ARG A 59 8.353 2.678 -5.444 1.00 0.00 C ATOM 858 CG ARG A 59 8.276 2.004 -6.804 1.00 0.00 C ATOM 859 CD ARG A 59 9.157 0.766 -6.863 1.00 0.00 C ATOM 860 NE ARG A 59 10.577 1.105 -6.875 1.00 0.00 N ATOM 861 CZ ARG A 59 11.548 0.207 -6.748 1.00 0.00 C ATOM 862 NH1 ARG A 59 11.253 -1.077 -6.600 1.00 0.00 N ATOM 863 NH2 ARG A 59 12.818 0.594 -6.769 1.00 0.00 N ATOM 0 H ARG A 59 7.754 3.880 -3.304 1.00 0.00 H new ATOM 0 HA ARG A 59 6.377 1.958 -5.003 1.00 0.00 H new ATOM 0 HB2 ARG A 59 8.248 3.755 -5.575 1.00 0.00 H new ATOM 0 HB3 ARG A 59 9.341 2.504 -5.017 1.00 0.00 H new ATOM 0 HG2 ARG A 59 7.243 1.727 -7.016 1.00 0.00 H new ATOM 0 HG3 ARG A 59 8.583 2.708 -7.578 1.00 0.00 H new ATOM 0 HD2 ARG A 59 8.944 0.128 -6.005 1.00 0.00 H new ATOM 0 HD3 ARG A 59 8.914 0.190 -7.756 1.00 0.00 H new ATOM 0 HE ARG A 59 10.838 2.085 -6.987 1.00 0.00 H new ATOM 0 HH11 ARG A 59 10.278 -1.378 -6.583 1.00 0.00 H new ATOM 0 HH12 ARG A 59 12.001 -1.764 -6.503 1.00 0.00 H new ATOM 0 HH21 ARG A 59 13.049 1.581 -6.883 1.00 0.00 H new ATOM 0 HH22 ARG A 59 13.563 -0.096 -6.671 1.00 0.00 H new ATOM 877 N ASP A 60 8.927 1.018 -3.104 1.00 0.00 N ATOM 878 CA ASP A 60 9.499 -0.120 -2.393 1.00 0.00 C ATOM 879 C ASP A 60 8.623 -0.517 -1.209 1.00 0.00 C ATOM 880 O ASP A 60 8.572 -1.686 -0.825 1.00 0.00 O ATOM 881 CB ASP A 60 10.912 0.211 -1.910 1.00 0.00 C ATOM 882 CG ASP A 60 11.797 -1.017 -1.825 1.00 0.00 C ATOM 883 OD1 ASP A 60 11.536 -1.989 -2.564 1.00 0.00 O ATOM 884 OD2 ASP A 60 12.752 -1.005 -1.021 1.00 0.00 O ATOM 0 H ASP A 60 9.484 1.871 -3.051 1.00 0.00 H new ATOM 0 HA ASP A 60 9.548 -0.962 -3.084 1.00 0.00 H new ATOM 0 HB2 ASP A 60 11.364 0.935 -2.588 1.00 0.00 H new ATOM 0 HB3 ASP A 60 10.856 0.684 -0.929 1.00 0.00 H new ATOM 889 N CYS A 61 7.935 0.464 -0.633 1.00 0.00 N ATOM 890 CA CYS A 61 7.063 0.218 0.508 1.00 0.00 C ATOM 891 C CYS A 61 5.986 -0.806 0.160 1.00 0.00 C ATOM 892 O CYS A 61 5.636 -1.656 0.978 1.00 0.00 O ATOM 893 CB CYS A 61 6.410 1.523 0.968 1.00 0.00 C ATOM 894 SG CYS A 61 5.466 1.376 2.519 1.00 0.00 S ATOM 0 H CYS A 61 7.965 1.437 -0.939 1.00 0.00 H new ATOM 0 HA CYS A 61 7.672 -0.182 1.319 1.00 0.00 H new ATOM 0 HB2 CYS A 61 7.185 2.279 1.097 1.00 0.00 H new ATOM 0 HB3 CYS A 61 5.744 1.880 0.182 1.00 0.00 H new ATOM 0 HG CYS A 61 5.853 2.296 3.352 1.00 0.00 H new ATOM 899 N SER A 62 5.467 -0.719 -1.061 1.00 0.00 N ATOM 900 CA SER A 62 4.429 -1.635 -1.517 1.00 0.00 C ATOM 901 C SER A 62 5.040 -2.932 -2.040 1.00 0.00 C ATOM 902 O SER A 62 4.470 -3.594 -2.906 1.00 0.00 O ATOM 903 CB SER A 62 3.584 -0.979 -2.611 1.00 0.00 C ATOM 904 OG SER A 62 4.342 -0.027 -3.338 1.00 0.00 O ATOM 0 H SER A 62 5.749 -0.023 -1.752 1.00 0.00 H new ATOM 0 HA SER A 62 3.789 -1.872 -0.667 1.00 0.00 H new ATOM 0 HB2 SER A 62 3.206 -1.743 -3.290 1.00 0.00 H new ATOM 0 HB3 SER A 62 2.717 -0.493 -2.163 1.00 0.00 H new ATOM 0 HG SER A 62 4.376 0.815 -2.838 1.00 0.00 H new ATOM 910 N SER A 63 6.204 -3.287 -1.507 1.00 0.00 N ATOM 911 CA SER A 63 6.896 -4.502 -1.921 1.00 0.00 C ATOM 912 C SER A 63 6.770 -4.712 -3.427 1.00 0.00 C ATOM 913 O SER A 63 6.565 -5.833 -3.895 1.00 0.00 O ATOM 914 CB SER A 63 6.333 -5.714 -1.177 1.00 0.00 C ATOM 915 OG SER A 63 7.035 -5.939 0.034 1.00 0.00 O ATOM 0 H SER A 63 6.688 -2.751 -0.787 1.00 0.00 H new ATOM 0 HA SER A 63 7.952 -4.391 -1.674 1.00 0.00 H new ATOM 0 HB2 SER A 63 5.276 -5.556 -0.964 1.00 0.00 H new ATOM 0 HB3 SER A 63 6.402 -6.598 -1.811 1.00 0.00 H new ATOM 0 HG SER A 63 6.656 -6.718 0.492 1.00 0.00 H new ATOM 921 N LEU A 64 6.893 -3.625 -4.182 1.00 0.00 N ATOM 922 CA LEU A 64 6.793 -3.689 -5.636 1.00 0.00 C ATOM 923 C LEU A 64 8.111 -4.145 -6.253 1.00 0.00 C ATOM 924 O LEU A 64 9.052 -4.496 -5.542 1.00 0.00 O ATOM 925 CB LEU A 64 6.398 -2.322 -6.199 1.00 0.00 C ATOM 926 CG LEU A 64 4.971 -1.861 -5.904 1.00 0.00 C ATOM 927 CD1 LEU A 64 4.758 -0.436 -6.393 1.00 0.00 C ATOM 928 CD2 LEU A 64 3.963 -2.803 -6.546 1.00 0.00 C ATOM 0 H LEU A 64 7.062 -2.690 -3.811 1.00 0.00 H new ATOM 0 HA LEU A 64 6.023 -4.417 -5.892 1.00 0.00 H new ATOM 0 HB2 LEU A 64 7.088 -1.576 -5.805 1.00 0.00 H new ATOM 0 HB3 LEU A 64 6.535 -2.343 -7.280 1.00 0.00 H new ATOM 0 HG LEU A 64 4.820 -1.879 -4.825 1.00 0.00 H new ATOM 0 HD11 LEU A 64 3.736 -0.125 -6.174 1.00 0.00 H new ATOM 0 HD12 LEU A 64 5.456 0.231 -5.887 1.00 0.00 H new ATOM 0 HD13 LEU A 64 4.928 -0.391 -7.469 1.00 0.00 H new ATOM 0 HD21 LEU A 64 2.952 -2.459 -6.326 1.00 0.00 H new ATOM 0 HD22 LEU A 64 4.114 -2.817 -7.625 1.00 0.00 H new ATOM 0 HD23 LEU A 64 4.099 -3.808 -6.148 1.00 0.00 H new ATOM 940 N ARG A 65 8.171 -4.135 -7.581 1.00 0.00 N ATOM 941 CA ARG A 65 9.374 -4.547 -8.294 1.00 0.00 C ATOM 942 C ARG A 65 9.987 -3.372 -9.050 1.00 0.00 C ATOM 943 O ARG A 65 9.327 -2.371 -9.332 1.00 0.00 O ATOM 944 CB ARG A 65 9.052 -5.682 -9.268 1.00 0.00 C ATOM 945 CG ARG A 65 9.099 -7.062 -8.632 1.00 0.00 C ATOM 946 CD ARG A 65 8.609 -8.134 -9.592 1.00 0.00 C ATOM 947 NE ARG A 65 8.508 -9.441 -8.948 1.00 0.00 N ATOM 948 CZ ARG A 65 9.559 -10.202 -8.661 1.00 0.00 C ATOM 949 NH1 ARG A 65 10.783 -9.788 -8.960 1.00 0.00 N ATOM 950 NH2 ARG A 65 9.386 -11.379 -8.074 1.00 0.00 N ATOM 0 H ARG A 65 7.401 -3.846 -8.184 1.00 0.00 H new ATOM 0 HA ARG A 65 10.098 -4.902 -7.560 1.00 0.00 H new ATOM 0 HB2 ARG A 65 8.060 -5.518 -9.688 1.00 0.00 H new ATOM 0 HB3 ARG A 65 9.759 -5.649 -10.097 1.00 0.00 H new ATOM 0 HG2 ARG A 65 10.120 -7.287 -8.324 1.00 0.00 H new ATOM 0 HG3 ARG A 65 8.485 -7.070 -7.732 1.00 0.00 H new ATOM 0 HD2 ARG A 65 7.634 -7.848 -9.987 1.00 0.00 H new ATOM 0 HD3 ARG A 65 9.290 -8.200 -10.440 1.00 0.00 H new ATOM 0 HE ARG A 65 7.580 -9.789 -8.705 1.00 0.00 H new ATOM 0 HH11 ARG A 65 10.919 -8.884 -9.411 1.00 0.00 H new ATOM 0 HH12 ARG A 65 11.588 -10.374 -8.739 1.00 0.00 H new ATOM 0 HH21 ARG A 65 8.446 -11.700 -7.843 1.00 0.00 H new ATOM 0 HH22 ARG A 65 10.193 -11.963 -7.854 1.00 0.00 H new ATOM 964 N PRO A 66 11.280 -3.494 -9.386 1.00 0.00 N ATOM 965 CA PRO A 66 12.010 -2.452 -10.114 1.00 0.00 C ATOM 966 C PRO A 66 11.545 -2.320 -11.561 1.00 0.00 C ATOM 967 O PRO A 66 12.087 -1.525 -12.327 1.00 0.00 O ATOM 968 CB PRO A 66 13.462 -2.933 -10.061 1.00 0.00 C ATOM 969 CG PRO A 66 13.365 -4.411 -9.900 1.00 0.00 C ATOM 970 CD PRO A 66 12.128 -4.658 -9.082 1.00 0.00 C ATOM 0 HA PRO A 66 11.857 -1.466 -9.676 1.00 0.00 H new ATOM 0 HB2 PRO A 66 14.000 -2.668 -10.971 1.00 0.00 H new ATOM 0 HB3 PRO A 66 14.000 -2.478 -9.229 1.00 0.00 H new ATOM 0 HG2 PRO A 66 13.297 -4.905 -10.869 1.00 0.00 H new ATOM 0 HG3 PRO A 66 14.249 -4.808 -9.401 1.00 0.00 H new ATOM 0 HD2 PRO A 66 11.642 -5.593 -9.361 1.00 0.00 H new ATOM 0 HD3 PRO A 66 12.356 -4.722 -8.018 1.00 0.00 H new ATOM 978 N ASN A 67 10.537 -3.106 -11.927 1.00 0.00 N ATOM 979 CA ASN A 67 9.999 -3.077 -13.282 1.00 0.00 C ATOM 980 C ASN A 67 8.506 -2.764 -13.268 1.00 0.00 C ATOM 981 O ASN A 67 8.013 -2.002 -14.099 1.00 0.00 O ATOM 982 CB ASN A 67 10.245 -4.416 -13.979 1.00 0.00 C ATOM 983 CG ASN A 67 9.851 -5.598 -13.116 1.00 0.00 C ATOM 984 OD1 ASN A 67 8.714 -6.068 -13.168 1.00 0.00 O ATOM 985 ND2 ASN A 67 10.792 -6.085 -12.315 1.00 0.00 N ATOM 0 H ASN A 67 10.077 -3.770 -11.304 1.00 0.00 H new ATOM 0 HA ASN A 67 10.512 -2.289 -13.833 1.00 0.00 H new ATOM 0 HB2 ASN A 67 9.681 -4.446 -14.911 1.00 0.00 H new ATOM 0 HB3 ASN A 67 11.300 -4.497 -14.242 1.00 0.00 H new ATOM 0 HD21 ASN A 67 10.586 -6.880 -11.710 1.00 0.00 H new ATOM 0 HD22 ASN A 67 11.721 -5.664 -12.305 1.00 0.00 H new ATOM 992 N SER A 68 7.792 -3.359 -12.318 1.00 0.00 N ATOM 993 CA SER A 68 6.354 -3.147 -12.197 1.00 0.00 C ATOM 994 C SER A 68 5.984 -1.712 -12.559 1.00 0.00 C ATOM 995 O SER A 68 6.566 -0.758 -12.042 1.00 0.00 O ATOM 996 CB SER A 68 5.889 -3.462 -10.774 1.00 0.00 C ATOM 997 OG SER A 68 4.540 -3.897 -10.763 1.00 0.00 O ATOM 0 H SER A 68 8.185 -3.991 -11.621 1.00 0.00 H new ATOM 0 HA SER A 68 5.853 -3.820 -12.893 1.00 0.00 H new ATOM 0 HB2 SER A 68 6.527 -4.233 -10.342 1.00 0.00 H new ATOM 0 HB3 SER A 68 5.994 -2.575 -10.149 1.00 0.00 H new ATOM 0 HG SER A 68 4.267 -4.094 -9.843 1.00 0.00 H new ATOM 1003 N LYS A 69 5.011 -1.566 -13.452 1.00 0.00 N ATOM 1004 CA LYS A 69 4.560 -0.249 -13.885 1.00 0.00 C ATOM 1005 C LYS A 69 3.424 0.255 -13.000 1.00 0.00 C ATOM 1006 O LYS A 69 3.581 1.232 -12.267 1.00 0.00 O ATOM 1007 CB LYS A 69 4.101 -0.298 -15.344 1.00 0.00 C ATOM 1008 CG LYS A 69 5.212 -0.018 -16.341 1.00 0.00 C ATOM 1009 CD LYS A 69 4.695 -0.028 -17.770 1.00 0.00 C ATOM 1010 CE LYS A 69 5.665 0.659 -18.719 1.00 0.00 C ATOM 1011 NZ LYS A 69 5.539 2.142 -18.664 1.00 0.00 N ATOM 0 H LYS A 69 4.519 -2.345 -13.890 1.00 0.00 H new ATOM 0 HA LYS A 69 5.399 0.441 -13.798 1.00 0.00 H new ATOM 0 HB2 LYS A 69 3.678 -1.281 -15.550 1.00 0.00 H new ATOM 0 HB3 LYS A 69 3.302 0.429 -15.489 1.00 0.00 H new ATOM 0 HG2 LYS A 69 5.662 0.950 -16.123 1.00 0.00 H new ATOM 0 HG3 LYS A 69 5.997 -0.766 -16.232 1.00 0.00 H new ATOM 0 HD2 LYS A 69 4.536 -1.057 -18.093 1.00 0.00 H new ATOM 0 HD3 LYS A 69 3.728 0.473 -17.812 1.00 0.00 H new ATOM 0 HE2 LYS A 69 6.686 0.372 -18.466 1.00 0.00 H new ATOM 0 HE3 LYS A 69 5.481 0.316 -19.737 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 6.217 2.573 -19.325 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 4.572 2.418 -18.930 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 5.740 2.472 -17.698 1.00 0.00 H new ATOM 1025 N LYS A 70 2.281 -0.417 -13.073 1.00 0.00 N ATOM 1026 CA LYS A 70 1.119 -0.040 -12.277 1.00 0.00 C ATOM 1027 C LYS A 70 1.008 -0.911 -11.029 1.00 0.00 C ATOM 1028 O LYS A 70 1.446 -2.061 -11.023 1.00 0.00 O ATOM 1029 CB LYS A 70 -0.158 -0.162 -13.112 1.00 0.00 C ATOM 1030 CG LYS A 70 -0.480 -1.587 -13.527 1.00 0.00 C ATOM 1031 CD LYS A 70 -1.658 -1.636 -14.485 1.00 0.00 C ATOM 1032 CE LYS A 70 -2.371 -2.978 -14.424 1.00 0.00 C ATOM 1033 NZ LYS A 70 -3.105 -3.274 -15.685 1.00 0.00 N ATOM 0 H LYS A 70 2.134 -1.227 -13.676 1.00 0.00 H new ATOM 0 HA LYS A 70 1.245 0.997 -11.965 1.00 0.00 H new ATOM 0 HB2 LYS A 70 -0.995 0.239 -12.541 1.00 0.00 H new ATOM 0 HB3 LYS A 70 -0.058 0.454 -14.006 1.00 0.00 H new ATOM 0 HG2 LYS A 70 0.394 -2.035 -14.000 1.00 0.00 H new ATOM 0 HG3 LYS A 70 -0.704 -2.183 -12.642 1.00 0.00 H new ATOM 0 HD2 LYS A 70 -2.360 -0.839 -14.241 1.00 0.00 H new ATOM 0 HD3 LYS A 70 -1.309 -1.454 -15.502 1.00 0.00 H new ATOM 0 HE2 LYS A 70 -1.644 -3.767 -14.233 1.00 0.00 H new ATOM 0 HE3 LYS A 70 -3.070 -2.980 -13.588 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 -3.577 -4.197 -15.603 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 -3.817 -2.535 -15.854 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 -2.434 -3.297 -16.480 1.00 0.00 H new ATOM 1047 N TRP A 71 0.419 -0.355 -9.977 1.00 0.00 N ATOM 1048 CA TRP A 71 0.250 -1.082 -8.724 1.00 0.00 C ATOM 1049 C TRP A 71 -1.214 -1.098 -8.297 1.00 0.00 C ATOM 1050 O TRP A 71 -1.966 -0.172 -8.597 1.00 0.00 O ATOM 1051 CB TRP A 71 1.108 -0.453 -7.625 1.00 0.00 C ATOM 1052 CG TRP A 71 0.550 -0.653 -6.248 1.00 0.00 C ATOM 1053 CD1 TRP A 71 0.601 -1.795 -5.501 1.00 0.00 C ATOM 1054 CD2 TRP A 71 -0.144 0.317 -5.456 1.00 0.00 C ATOM 1055 NE1 TRP A 71 -0.020 -1.593 -4.292 1.00 0.00 N ATOM 1056 CE2 TRP A 71 -0.485 -0.306 -4.239 1.00 0.00 C ATOM 1057 CE3 TRP A 71 -0.510 1.651 -5.655 1.00 0.00 C ATOM 1058 CZ2 TRP A 71 -1.173 0.361 -3.229 1.00 0.00 C ATOM 1059 CZ3 TRP A 71 -1.193 2.311 -4.652 1.00 0.00 C ATOM 1060 CH2 TRP A 71 -1.519 1.666 -3.451 1.00 0.00 C ATOM 0 H TRP A 71 0.051 0.596 -9.966 1.00 0.00 H new ATOM 0 HA TRP A 71 0.574 -2.111 -8.883 1.00 0.00 H new ATOM 0 HB2 TRP A 71 2.111 -0.879 -7.668 1.00 0.00 H new ATOM 0 HB3 TRP A 71 1.207 0.615 -7.818 1.00 0.00 H new ATOM 0 HD1 TRP A 71 1.061 -2.720 -5.814 1.00 0.00 H new ATOM 0 HE1 TRP A 71 -0.119 -2.289 -3.553 1.00 0.00 H new ATOM 0 HE3 TRP A 71 -0.263 2.157 -6.577 1.00 0.00 H new ATOM 0 HZ2 TRP A 71 -1.425 -0.134 -2.303 1.00 0.00 H new ATOM 0 HZ3 TRP A 71 -1.481 3.342 -4.796 1.00 0.00 H new ATOM 0 HH2 TRP A 71 -2.054 2.210 -2.686 1.00 0.00 H new ATOM 1071 N GLU A 72 -1.610 -2.155 -7.595 1.00 0.00 N ATOM 1072 CA GLU A 72 -2.985 -2.289 -7.128 1.00 0.00 C ATOM 1073 C GLU A 72 -3.048 -2.250 -5.603 1.00 0.00 C ATOM 1074 O GLU A 72 -2.214 -2.845 -4.921 1.00 0.00 O ATOM 1075 CB GLU A 72 -3.597 -3.594 -7.641 1.00 0.00 C ATOM 1076 CG GLU A 72 -3.929 -3.568 -9.123 1.00 0.00 C ATOM 1077 CD GLU A 72 -3.833 -4.938 -9.767 1.00 0.00 C ATOM 1078 OE1 GLU A 72 -4.651 -5.816 -9.420 1.00 0.00 O ATOM 1079 OE2 GLU A 72 -2.940 -5.132 -10.617 1.00 0.00 O ATOM 0 H GLU A 72 -0.999 -2.930 -7.337 1.00 0.00 H new ATOM 0 HA GLU A 72 -3.558 -1.449 -7.520 1.00 0.00 H new ATOM 0 HB2 GLU A 72 -2.903 -4.412 -7.447 1.00 0.00 H new ATOM 0 HB3 GLU A 72 -4.505 -3.806 -7.077 1.00 0.00 H new ATOM 0 HG2 GLU A 72 -4.937 -3.177 -9.259 1.00 0.00 H new ATOM 0 HG3 GLU A 72 -3.250 -2.883 -9.632 1.00 0.00 H new ATOM 1086 N CYS A 73 -4.043 -1.545 -5.076 1.00 0.00 N ATOM 1087 CA CYS A 73 -4.217 -1.426 -3.633 1.00 0.00 C ATOM 1088 C CYS A 73 -4.652 -2.756 -3.026 1.00 0.00 C ATOM 1089 O CYS A 73 -4.992 -3.696 -3.744 1.00 0.00 O ATOM 1090 CB CYS A 73 -5.248 -0.343 -3.310 1.00 0.00 C ATOM 1091 SG CYS A 73 -6.963 -0.807 -3.714 1.00 0.00 S ATOM 0 H CYS A 73 -4.742 -1.047 -5.627 1.00 0.00 H new ATOM 0 HA CYS A 73 -3.258 -1.145 -3.198 1.00 0.00 H new ATOM 0 HB2 CYS A 73 -5.188 -0.104 -2.248 1.00 0.00 H new ATOM 0 HB3 CYS A 73 -4.990 0.564 -3.856 1.00 0.00 H new ATOM 0 HG CYS A 73 -7.508 0.129 -4.433 1.00 0.00 H new ATOM 1096 N ASN A 74 -4.638 -2.828 -1.699 1.00 0.00 N ATOM 1097 CA ASN A 74 -5.031 -4.043 -0.995 1.00 0.00 C ATOM 1098 C ASN A 74 -6.455 -4.448 -1.362 1.00 0.00 C ATOM 1099 O ASN A 74 -6.696 -5.566 -1.815 1.00 0.00 O ATOM 1100 CB ASN A 74 -4.920 -3.839 0.517 1.00 0.00 C ATOM 1101 CG ASN A 74 -5.497 -5.002 1.301 1.00 0.00 C ATOM 1102 OD1 ASN A 74 -6.711 -5.108 1.473 1.00 0.00 O ATOM 1103 ND2 ASN A 74 -4.626 -5.882 1.781 1.00 0.00 N ATOM 0 H ASN A 74 -4.359 -2.059 -1.090 1.00 0.00 H new ATOM 0 HA ASN A 74 -4.356 -4.843 -1.298 1.00 0.00 H new ATOM 0 HB2 ASN A 74 -3.872 -3.706 0.787 1.00 0.00 H new ATOM 0 HB3 ASN A 74 -5.440 -2.922 0.796 1.00 0.00 H new ATOM 0 HD21 ASN A 74 -4.955 -6.685 2.316 1.00 0.00 H new ATOM 0 HD22 ASN A 74 -3.628 -5.755 1.614 1.00 0.00 H new ATOM 1110 N GLU A 75 -7.396 -3.529 -1.162 1.00 0.00 N ATOM 1111 CA GLU A 75 -8.796 -3.791 -1.472 1.00 0.00 C ATOM 1112 C GLU A 75 -8.933 -4.500 -2.816 1.00 0.00 C ATOM 1113 O GLU A 75 -9.741 -5.416 -2.969 1.00 0.00 O ATOM 1114 CB GLU A 75 -9.591 -2.484 -1.489 1.00 0.00 C ATOM 1115 CG GLU A 75 -9.644 -1.786 -0.141 1.00 0.00 C ATOM 1116 CD GLU A 75 -10.476 -0.519 -0.172 1.00 0.00 C ATOM 1117 OE1 GLU A 75 -9.954 0.524 -0.618 1.00 0.00 O ATOM 1118 OE2 GLU A 75 -11.651 -0.571 0.250 1.00 0.00 O ATOM 0 H GLU A 75 -7.214 -2.598 -0.787 1.00 0.00 H new ATOM 0 HA GLU A 75 -9.197 -4.442 -0.695 1.00 0.00 H new ATOM 0 HB2 GLU A 75 -9.148 -1.809 -2.221 1.00 0.00 H new ATOM 0 HB3 GLU A 75 -10.608 -2.692 -1.821 1.00 0.00 H new ATOM 0 HG2 GLU A 75 -10.057 -2.469 0.601 1.00 0.00 H new ATOM 0 HG3 GLU A 75 -8.630 -1.543 0.178 1.00 0.00 H new ATOM 1125 N CYS A 76 -8.137 -4.069 -3.789 1.00 0.00 N ATOM 1126 CA CYS A 76 -8.168 -4.660 -5.122 1.00 0.00 C ATOM 1127 C CYS A 76 -7.458 -6.010 -5.135 1.00 0.00 C ATOM 1128 O CYS A 76 -8.019 -7.015 -5.574 1.00 0.00 O ATOM 1129 CB CYS A 76 -7.516 -3.718 -6.135 1.00 0.00 C ATOM 1130 SG CYS A 76 -8.510 -2.243 -6.527 1.00 0.00 S ATOM 0 H CYS A 76 -7.462 -3.312 -3.679 1.00 0.00 H new ATOM 0 HA CYS A 76 -9.211 -4.815 -5.400 1.00 0.00 H new ATOM 0 HB2 CYS A 76 -6.549 -3.398 -5.747 1.00 0.00 H new ATOM 0 HB3 CYS A 76 -7.324 -4.269 -7.056 1.00 0.00 H new ATOM 0 HG CYS A 76 -8.262 -1.309 -5.657 1.00 0.00 H new ATOM 1135 N LEU A 77 -6.221 -6.026 -4.651 1.00 0.00 N ATOM 1136 CA LEU A 77 -5.433 -7.253 -4.606 1.00 0.00 C ATOM 1137 C LEU A 77 -6.231 -8.391 -3.978 1.00 0.00 C ATOM 1138 O LEU A 77 -7.095 -8.180 -3.126 1.00 0.00 O ATOM 1139 CB LEU A 77 -4.142 -7.024 -3.816 1.00 0.00 C ATOM 1140 CG LEU A 77 -3.077 -6.170 -4.505 1.00 0.00 C ATOM 1141 CD1 LEU A 77 -1.917 -5.900 -3.560 1.00 0.00 C ATOM 1142 CD2 LEU A 77 -2.586 -6.851 -5.774 1.00 0.00 C ATOM 0 H LEU A 77 -5.742 -5.204 -4.284 1.00 0.00 H new ATOM 0 HA LEU A 77 -5.182 -7.532 -5.629 1.00 0.00 H new ATOM 0 HB2 LEU A 77 -4.399 -6.553 -2.867 1.00 0.00 H new ATOM 0 HB3 LEU A 77 -3.705 -7.995 -3.582 1.00 0.00 H new ATOM 0 HG LEU A 77 -3.526 -5.215 -4.779 1.00 0.00 H new ATOM 0 HD11 LEU A 77 -1.169 -5.291 -4.067 1.00 0.00 H new ATOM 0 HD12 LEU A 77 -2.281 -5.370 -2.680 1.00 0.00 H new ATOM 0 HD13 LEU A 77 -1.469 -6.846 -3.255 1.00 0.00 H new ATOM 0 HD21 LEU A 77 -1.829 -6.229 -6.251 1.00 0.00 H new ATOM 0 HD22 LEU A 77 -2.154 -7.820 -5.523 1.00 0.00 H new ATOM 0 HD23 LEU A 77 -3.423 -6.993 -6.458 1.00 0.00 H new