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 157:sc= 0.0691 USER MOD Set 1.2: A 52 CYS SG : rot -42:sc= -0.19 USER MOD Set 1.3: A 55 HIS : no HD1:sc= -4.46! X(o=-2.5!,f=-2.8) USER MOD Set 1.4: A 73 CYS SG : rot -46:sc= 1.86 USER MOD Set 1.5: A 76 CYS SG : rot 66:sc= 0.24 USER MOD Set 2.1: A 24 CYS SG : rot 95:sc= 0.505 USER MOD Set 2.2: A 29 CYS SG : rot 62:sc= 0.337 USER MOD Set 2.3: A 61 CYS SG : rot -5:sc= -4.55! USER MOD Single : A 23 HIS : no HD1:sc= 0 X(o=0,f=-0.012) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 GLN : amide:sc= -0.815 K(o=-0.82,f=-4.6!) USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 51 THR OG1 : rot 176:sc= -0.951 USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 57 THR OG1 : rot -90:sc= -0.207 USER MOD Single : A 58 HIS :FLIP no HE2:sc= -7! C(o=-7.9!,f=-7!) USER MOD Single : A 62 SER OG : rot -177:sc= 1.14 USER MOD Single : A 63 SER OG : rot 180:sc= 0 USER MOD Single : A 67 ASN : amide:sc= -0.176 X(o=-0.18,f=0) 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= -1.82! C(o=-1.8!,f=-6.8!) USER MOD ----------------------------------------------------------------- ATOM 294 N ARG A 22 -3.472 10.476 -0.805 1.00 0.00 N ATOM 295 CA ARG A 22 -2.045 10.237 -0.628 1.00 0.00 C ATOM 296 C ARG A 22 -1.737 9.817 0.806 1.00 0.00 C ATOM 297 O ARG A 22 -1.533 10.660 1.681 1.00 0.00 O ATOM 298 CB ARG A 22 -1.247 11.493 -0.985 1.00 0.00 C ATOM 299 CG ARG A 22 -1.662 12.123 -2.305 1.00 0.00 C ATOM 300 CD ARG A 22 -1.076 13.516 -2.466 1.00 0.00 C ATOM 301 NE ARG A 22 -1.769 14.287 -3.495 1.00 0.00 N ATOM 302 CZ ARG A 22 -1.402 14.304 -4.771 1.00 0.00 C ATOM 303 NH1 ARG A 22 -0.355 13.597 -5.174 1.00 0.00 N ATOM 304 NH2 ARG A 22 -2.084 15.030 -5.648 1.00 0.00 N ATOM 0 HA ARG A 22 -1.753 9.427 -1.296 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -1.366 12.227 -0.188 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -0.188 11.240 -1.030 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -1.333 11.491 -3.130 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -2.749 12.176 -2.358 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -1.135 14.046 -1.515 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -0.019 13.437 -2.722 1.00 0.00 H new ATOM 0 HE ARG A 22 -2.579 14.842 -3.218 1.00 0.00 H new ATOM 0 HH11 ARG A 22 0.171 13.038 -4.503 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -0.076 13.613 -6.155 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -2.890 15.575 -5.342 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -1.802 15.043 -6.628 1.00 0.00 H new ATOM 318 N HIS A 23 -1.707 8.509 1.041 1.00 0.00 N ATOM 319 CA HIS A 23 -1.425 7.977 2.369 1.00 0.00 C ATOM 320 C HIS A 23 -0.826 6.577 2.278 1.00 0.00 C ATOM 321 O HIS A 23 -1.505 5.624 1.894 1.00 0.00 O ATOM 322 CB HIS A 23 -2.701 7.945 3.211 1.00 0.00 C ATOM 323 CG HIS A 23 -2.483 7.461 4.611 1.00 0.00 C ATOM 324 ND1 HIS A 23 -2.930 6.237 5.063 1.00 0.00 N ATOM 325 CD2 HIS A 23 -1.859 8.043 5.662 1.00 0.00 C ATOM 326 CE1 HIS A 23 -2.592 6.089 6.332 1.00 0.00 C ATOM 327 NE2 HIS A 23 -1.941 7.171 6.719 1.00 0.00 N ATOM 0 H HIS A 23 -1.875 7.798 0.329 1.00 0.00 H new ATOM 0 HA HIS A 23 -0.699 8.633 2.849 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -3.130 8.947 3.244 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -3.433 7.301 2.723 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -1.385 9.013 5.668 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -2.811 5.229 6.948 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -1.561 7.332 7.652 1.00 0.00 H new ATOM 336 N CYS A 24 0.449 6.459 2.632 1.00 0.00 N ATOM 337 CA CYS A 24 1.140 5.176 2.589 1.00 0.00 C ATOM 338 C CYS A 24 0.226 4.050 3.063 1.00 0.00 C ATOM 339 O CYS A 24 -0.061 3.928 4.254 1.00 0.00 O ATOM 340 CB CYS A 24 2.401 5.223 3.455 1.00 0.00 C ATOM 341 SG CYS A 24 3.096 3.585 3.846 1.00 0.00 S ATOM 0 H CYS A 24 1.025 7.237 2.952 1.00 0.00 H new ATOM 0 HA CYS A 24 1.424 4.979 1.555 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.159 5.815 2.942 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.170 5.740 4.387 1.00 0.00 H new ATOM 0 HG CYS A 24 4.027 3.292 2.987 1.00 0.00 H new ATOM 346 N ASP A 25 -0.228 3.229 2.122 1.00 0.00 N ATOM 347 CA ASP A 25 -1.108 2.111 2.442 1.00 0.00 C ATOM 348 C ASP A 25 -0.449 0.782 2.089 1.00 0.00 C ATOM 349 O ASP A 25 -1.112 -0.149 1.634 1.00 0.00 O ATOM 350 CB ASP A 25 -2.436 2.250 1.696 1.00 0.00 C ATOM 351 CG ASP A 25 -2.283 2.056 0.201 1.00 0.00 C ATOM 352 OD1 ASP A 25 -1.836 3.004 -0.478 1.00 0.00 O ATOM 353 OD2 ASP A 25 -2.611 0.956 -0.292 1.00 0.00 O ATOM 0 H ASP A 25 -0.001 3.317 1.131 1.00 0.00 H new ATOM 0 HA ASP A 25 -1.299 2.127 3.515 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -3.145 1.519 2.084 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -2.857 3.236 1.890 1.00 0.00 H new ATOM 358 N ALA A 26 0.861 0.702 2.302 1.00 0.00 N ATOM 359 CA ALA A 26 1.609 -0.514 2.007 1.00 0.00 C ATOM 360 C ALA A 26 1.736 -1.395 3.245 1.00 0.00 C ATOM 361 O ALA A 26 1.452 -0.975 4.367 1.00 0.00 O ATOM 362 CB ALA A 26 2.986 -0.166 1.461 1.00 0.00 C ATOM 0 H ALA A 26 1.425 1.464 2.677 1.00 0.00 H new ATOM 0 HA ALA A 26 1.060 -1.074 1.250 1.00 0.00 H new ATOM 0 HB1 ALA A 26 3.534 -1.083 1.245 1.00 0.00 H new ATOM 0 HB2 ALA A 26 2.878 0.416 0.546 1.00 0.00 H new ATOM 0 HB3 ALA A 26 3.534 0.418 2.200 1.00 0.00 H new ATOM 368 N PRO A 27 2.171 -2.647 3.040 1.00 0.00 N ATOM 369 CA PRO A 27 2.345 -3.613 4.128 1.00 0.00 C ATOM 370 C PRO A 27 3.511 -3.253 5.043 1.00 0.00 C ATOM 371 O PRO A 27 3.370 -3.237 6.266 1.00 0.00 O ATOM 372 CB PRO A 27 2.627 -4.927 3.395 1.00 0.00 C ATOM 373 CG PRO A 27 3.200 -4.513 2.084 1.00 0.00 C ATOM 374 CD PRO A 27 2.528 -3.215 1.729 1.00 0.00 C ATOM 0 HA PRO A 27 1.473 -3.652 4.781 1.00 0.00 H new ATOM 0 HB2 PRO A 27 3.326 -5.550 3.954 1.00 0.00 H new ATOM 0 HB3 PRO A 27 1.716 -5.510 3.262 1.00 0.00 H new ATOM 0 HG2 PRO A 27 4.280 -4.387 2.153 1.00 0.00 H new ATOM 0 HG3 PRO A 27 3.015 -5.269 1.321 1.00 0.00 H new ATOM 0 HD2 PRO A 27 3.195 -2.556 1.173 1.00 0.00 H new ATOM 0 HD3 PRO A 27 1.647 -3.375 1.107 1.00 0.00 H new ATOM 382 N ILE A 28 4.660 -2.963 4.442 1.00 0.00 N ATOM 383 CA ILE A 28 5.849 -2.602 5.203 1.00 0.00 C ATOM 384 C ILE A 28 6.507 -1.350 4.634 1.00 0.00 C ATOM 385 O ILE A 28 6.591 -1.178 3.417 1.00 0.00 O ATOM 386 CB ILE A 28 6.879 -3.747 5.218 1.00 0.00 C ATOM 387 CG1 ILE A 28 6.257 -5.013 5.811 1.00 0.00 C ATOM 388 CG2 ILE A 28 8.115 -3.339 6.004 1.00 0.00 C ATOM 389 CD1 ILE A 28 5.930 -4.893 7.283 1.00 0.00 C ATOM 0 H ILE A 28 4.792 -2.971 3.431 1.00 0.00 H new ATOM 0 HA ILE A 28 5.521 -2.406 6.224 1.00 0.00 H new ATOM 0 HB ILE A 28 7.180 -3.958 4.192 1.00 0.00 H new ATOM 0 HG12 ILE A 28 5.345 -5.251 5.263 1.00 0.00 H new ATOM 0 HG13 ILE A 28 6.943 -5.847 5.666 1.00 0.00 H new ATOM 0 HG21 ILE A 28 8.833 -4.159 6.005 1.00 0.00 H new ATOM 0 HG22 ILE A 28 8.567 -2.462 5.541 1.00 0.00 H new ATOM 0 HG23 ILE A 28 7.832 -3.103 7.030 1.00 0.00 H new ATOM 0 HD11 ILE A 28 5.492 -5.827 7.636 1.00 0.00 H new ATOM 0 HD12 ILE A 28 6.842 -4.685 7.843 1.00 0.00 H new ATOM 0 HD13 ILE A 28 5.219 -4.080 7.433 1.00 0.00 H new ATOM 401 N CYS A 29 6.974 -0.478 5.521 1.00 0.00 N ATOM 402 CA CYS A 29 7.626 0.759 5.108 1.00 0.00 C ATOM 403 C CYS A 29 9.088 0.775 5.545 1.00 0.00 C ATOM 404 O CYS A 29 9.455 0.160 6.547 1.00 0.00 O ATOM 405 CB CYS A 29 6.894 1.967 5.695 1.00 0.00 C ATOM 406 SG CYS A 29 7.011 3.474 4.678 1.00 0.00 S ATOM 0 H CYS A 29 6.913 -0.605 6.531 1.00 0.00 H new ATOM 0 HA CYS A 29 7.589 0.814 4.020 1.00 0.00 H new ATOM 0 HB2 CYS A 29 5.843 1.712 5.828 1.00 0.00 H new ATOM 0 HB3 CYS A 29 7.298 2.177 6.685 1.00 0.00 H new ATOM 0 HG CYS A 29 6.466 3.258 3.518 1.00 0.00 H new ATOM 411 N LEU A 30 9.918 1.484 4.787 1.00 0.00 N ATOM 412 CA LEU A 30 11.341 1.581 5.096 1.00 0.00 C ATOM 413 C LEU A 30 11.743 3.029 5.359 1.00 0.00 C ATOM 414 O LEU A 30 12.581 3.305 6.218 1.00 0.00 O ATOM 415 CB LEU A 30 12.173 1.010 3.946 1.00 0.00 C ATOM 416 CG LEU A 30 11.751 -0.367 3.433 1.00 0.00 C ATOM 417 CD1 LEU A 30 12.116 -0.524 1.964 1.00 0.00 C ATOM 418 CD2 LEU A 30 12.395 -1.467 4.264 1.00 0.00 C ATOM 0 H LEU A 30 9.631 2.000 3.955 1.00 0.00 H new ATOM 0 HA LEU A 30 11.532 1.000 5.998 1.00 0.00 H new ATOM 0 HB2 LEU A 30 12.137 1.713 3.114 1.00 0.00 H new ATOM 0 HB3 LEU A 30 13.212 0.953 4.269 1.00 0.00 H new ATOM 0 HG LEU A 30 10.669 -0.453 3.529 1.00 0.00 H new ATOM 0 HD11 LEU A 30 11.808 -1.510 1.616 1.00 0.00 H new ATOM 0 HD12 LEU A 30 11.608 0.242 1.379 1.00 0.00 H new ATOM 0 HD13 LEU A 30 13.194 -0.417 1.843 1.00 0.00 H new ATOM 0 HD21 LEU A 30 12.083 -2.440 3.884 1.00 0.00 H new ATOM 0 HD22 LEU A 30 13.480 -1.383 4.200 1.00 0.00 H new ATOM 0 HD23 LEU A 30 12.084 -1.367 5.304 1.00 0.00 H new ATOM 430 N TYR A 31 11.139 3.949 4.616 1.00 0.00 N ATOM 431 CA TYR A 31 11.434 5.369 4.769 1.00 0.00 C ATOM 432 C TYR A 31 11.279 5.804 6.223 1.00 0.00 C ATOM 433 O TYR A 31 10.167 5.881 6.743 1.00 0.00 O ATOM 434 CB TYR A 31 10.515 6.202 3.874 1.00 0.00 C ATOM 435 CG TYR A 31 11.131 7.505 3.418 1.00 0.00 C ATOM 436 CD1 TYR A 31 12.374 7.529 2.798 1.00 0.00 C ATOM 437 CD2 TYR A 31 10.469 8.712 3.606 1.00 0.00 C ATOM 438 CE1 TYR A 31 12.941 8.718 2.381 1.00 0.00 C ATOM 439 CE2 TYR A 31 11.028 9.905 3.191 1.00 0.00 C ATOM 440 CZ TYR A 31 12.264 9.903 2.579 1.00 0.00 C ATOM 441 OH TYR A 31 12.825 11.089 2.163 1.00 0.00 O ATOM 0 H TYR A 31 10.442 3.737 3.902 1.00 0.00 H new ATOM 0 HA TYR A 31 12.469 5.534 4.468 1.00 0.00 H new ATOM 0 HB2 TYR A 31 10.243 5.613 2.998 1.00 0.00 H new ATOM 0 HB3 TYR A 31 9.592 6.415 4.414 1.00 0.00 H new ATOM 0 HD1 TYR A 31 12.906 6.603 2.639 1.00 0.00 H new ATOM 0 HD2 TYR A 31 9.501 8.718 4.085 1.00 0.00 H new ATOM 0 HE1 TYR A 31 13.909 8.719 1.903 1.00 0.00 H new ATOM 0 HE2 TYR A 31 10.500 10.834 3.345 1.00 0.00 H new ATOM 0 HH TYR A 31 12.220 11.830 2.376 1.00 0.00 H new ATOM 451 N GLU A 32 12.404 6.089 6.872 1.00 0.00 N ATOM 452 CA GLU A 32 12.393 6.517 8.266 1.00 0.00 C ATOM 453 C GLU A 32 11.241 7.481 8.530 1.00 0.00 C ATOM 454 O GLU A 32 10.532 7.358 9.528 1.00 0.00 O ATOM 455 CB GLU A 32 13.723 7.182 8.628 1.00 0.00 C ATOM 456 CG GLU A 32 14.804 6.196 9.038 1.00 0.00 C ATOM 457 CD GLU A 32 14.309 5.167 10.035 1.00 0.00 C ATOM 458 OE1 GLU A 32 13.866 5.569 11.131 1.00 0.00 O ATOM 459 OE2 GLU A 32 14.364 3.960 9.719 1.00 0.00 O ATOM 0 H GLU A 32 13.333 6.031 6.455 1.00 0.00 H new ATOM 0 HA GLU A 32 12.255 5.634 8.890 1.00 0.00 H new ATOM 0 HB2 GLU A 32 14.075 7.760 7.774 1.00 0.00 H new ATOM 0 HB3 GLU A 32 13.557 7.887 9.443 1.00 0.00 H new ATOM 0 HG2 GLU A 32 15.180 5.685 8.151 1.00 0.00 H new ATOM 0 HG3 GLU A 32 15.642 6.742 9.471 1.00 0.00 H new ATOM 466 N GLN A 33 11.061 8.441 7.628 1.00 0.00 N ATOM 467 CA GLN A 33 9.996 9.427 7.765 1.00 0.00 C ATOM 468 C GLN A 33 8.675 8.756 8.126 1.00 0.00 C ATOM 469 O GLN A 33 7.959 9.211 9.017 1.00 0.00 O ATOM 470 CB GLN A 33 9.840 10.223 6.467 1.00 0.00 C ATOM 471 CG GLN A 33 9.314 11.634 6.679 1.00 0.00 C ATOM 472 CD GLN A 33 10.354 12.559 7.279 1.00 0.00 C ATOM 473 OE1 GLN A 33 10.968 12.244 8.299 1.00 0.00 O ATOM 474 NE2 GLN A 33 10.557 13.710 6.648 1.00 0.00 N ATOM 0 H GLN A 33 11.639 8.557 6.795 1.00 0.00 H new ATOM 0 HA GLN A 33 10.268 10.109 8.571 1.00 0.00 H new ATOM 0 HB2 GLN A 33 10.806 10.276 5.964 1.00 0.00 H new ATOM 0 HB3 GLN A 33 9.163 9.688 5.801 1.00 0.00 H new ATOM 0 HG2 GLN A 33 8.979 12.040 5.725 1.00 0.00 H new ATOM 0 HG3 GLN A 33 8.443 11.599 7.334 1.00 0.00 H new ATOM 0 HE21 GLN A 33 10.026 13.930 5.806 1.00 0.00 H new ATOM 0 HE22 GLN A 33 11.244 14.373 7.006 1.00 0.00 H new ATOM 483 N GLY A 34 8.359 7.670 7.427 1.00 0.00 N ATOM 484 CA GLY A 34 7.124 6.953 7.688 1.00 0.00 C ATOM 485 C GLY A 34 5.902 7.844 7.577 1.00 0.00 C ATOM 486 O GLY A 34 5.136 7.979 8.531 1.00 0.00 O ATOM 0 H GLY A 34 8.936 7.274 6.685 1.00 0.00 H new ATOM 0 HA2 GLY A 34 7.032 6.126 6.984 1.00 0.00 H new ATOM 0 HA3 GLY A 34 7.164 6.519 8.687 1.00 0.00 H new ATOM 490 N ARG A 35 5.721 8.455 6.411 1.00 0.00 N ATOM 491 CA ARG A 35 4.585 9.340 6.181 1.00 0.00 C ATOM 492 C ARG A 35 4.294 9.473 4.689 1.00 0.00 C ATOM 493 O ARG A 35 4.920 8.810 3.862 1.00 0.00 O ATOM 494 CB ARG A 35 4.856 10.720 6.784 1.00 0.00 C ATOM 495 CG ARG A 35 5.851 11.548 5.987 1.00 0.00 C ATOM 496 CD ARG A 35 6.354 12.738 6.789 1.00 0.00 C ATOM 497 NE ARG A 35 5.356 13.801 6.874 1.00 0.00 N ATOM 498 CZ ARG A 35 5.596 14.993 7.409 1.00 0.00 C ATOM 499 NH1 ARG A 35 6.794 15.273 7.903 1.00 0.00 N ATOM 500 NH2 ARG A 35 4.636 15.909 7.450 1.00 0.00 N ATOM 0 H ARG A 35 6.346 8.354 5.611 1.00 0.00 H new ATOM 0 HA ARG A 35 3.712 8.904 6.667 1.00 0.00 H new ATOM 0 HB2 ARG A 35 3.916 11.267 6.855 1.00 0.00 H new ATOM 0 HB3 ARG A 35 5.231 10.596 7.800 1.00 0.00 H new ATOM 0 HG2 ARG A 35 6.694 10.923 5.694 1.00 0.00 H new ATOM 0 HG3 ARG A 35 5.381 11.899 5.069 1.00 0.00 H new ATOM 0 HD2 ARG A 35 6.622 12.411 7.794 1.00 0.00 H new ATOM 0 HD3 ARG A 35 7.261 13.128 6.328 1.00 0.00 H new ATOM 0 HE ARG A 35 4.424 13.618 6.502 1.00 0.00 H new ATOM 0 HH11 ARG A 35 7.535 14.572 7.873 1.00 0.00 H new ATOM 0 HH12 ARG A 35 6.975 16.189 8.313 1.00 0.00 H new ATOM 0 HH21 ARG A 35 3.713 15.698 7.071 1.00 0.00 H new ATOM 0 HH22 ARG A 35 4.821 16.824 7.861 1.00 0.00 H new ATOM 514 N ASP A 36 3.340 10.334 4.353 1.00 0.00 N ATOM 515 CA ASP A 36 2.965 10.555 2.961 1.00 0.00 C ATOM 516 C ASP A 36 3.987 11.443 2.257 1.00 0.00 C ATOM 517 O ASP A 36 3.625 12.371 1.534 1.00 0.00 O ATOM 518 CB ASP A 36 1.577 11.191 2.878 1.00 0.00 C ATOM 519 CG ASP A 36 1.118 11.397 1.448 1.00 0.00 C ATOM 520 OD1 ASP A 36 0.745 10.399 0.795 1.00 0.00 O ATOM 521 OD2 ASP A 36 1.131 12.555 0.982 1.00 0.00 O ATOM 0 H ASP A 36 2.812 10.890 5.025 1.00 0.00 H new ATOM 0 HA ASP A 36 2.943 9.588 2.459 1.00 0.00 H new ATOM 0 HB2 ASP A 36 0.859 10.558 3.399 1.00 0.00 H new ATOM 0 HB3 ASP A 36 1.589 12.151 3.394 1.00 0.00 H new ATOM 526 N SER A 37 5.266 11.152 2.476 1.00 0.00 N ATOM 527 CA SER A 37 6.341 11.927 1.867 1.00 0.00 C ATOM 528 C SER A 37 6.937 11.186 0.674 1.00 0.00 C ATOM 529 O SER A 37 7.350 10.031 0.790 1.00 0.00 O ATOM 530 CB SER A 37 7.433 12.221 2.897 1.00 0.00 C ATOM 531 OG SER A 37 8.279 13.270 2.458 1.00 0.00 O ATOM 0 H SER A 37 5.583 10.386 3.070 1.00 0.00 H new ATOM 0 HA SER A 37 5.921 12.869 1.514 1.00 0.00 H new ATOM 0 HB2 SER A 37 6.976 12.492 3.849 1.00 0.00 H new ATOM 0 HB3 SER A 37 8.024 11.322 3.072 1.00 0.00 H new ATOM 0 HG SER A 37 8.967 13.440 3.134 1.00 0.00 H new ATOM 537 N PHE A 38 6.979 11.858 -0.471 1.00 0.00 N ATOM 538 CA PHE A 38 7.523 11.263 -1.687 1.00 0.00 C ATOM 539 C PHE A 38 8.228 12.315 -2.538 1.00 0.00 C ATOM 540 O PHE A 38 8.011 13.514 -2.366 1.00 0.00 O ATOM 541 CB PHE A 38 6.410 10.597 -2.497 1.00 0.00 C ATOM 542 CG PHE A 38 5.459 9.790 -1.660 1.00 0.00 C ATOM 543 CD1 PHE A 38 4.520 10.415 -0.857 1.00 0.00 C ATOM 544 CD2 PHE A 38 5.507 8.405 -1.675 1.00 0.00 C ATOM 545 CE1 PHE A 38 3.643 9.676 -0.085 1.00 0.00 C ATOM 546 CE2 PHE A 38 4.633 7.660 -0.906 1.00 0.00 C ATOM 547 CZ PHE A 38 3.701 8.296 -0.109 1.00 0.00 C ATOM 0 H PHE A 38 6.643 12.815 -0.583 1.00 0.00 H new ATOM 0 HA PHE A 38 8.253 10.507 -1.397 1.00 0.00 H new ATOM 0 HB2 PHE A 38 5.850 11.365 -3.030 1.00 0.00 H new ATOM 0 HB3 PHE A 38 6.858 9.949 -3.250 1.00 0.00 H new ATOM 0 HD1 PHE A 38 4.472 11.494 -0.833 1.00 0.00 H new ATOM 0 HD2 PHE A 38 6.235 7.902 -2.294 1.00 0.00 H new ATOM 0 HE1 PHE A 38 2.914 10.176 0.535 1.00 0.00 H new ATOM 0 HE2 PHE A 38 4.679 6.581 -0.928 1.00 0.00 H new ATOM 0 HZ PHE A 38 3.019 7.715 0.494 1.00 0.00 H new ATOM 557 N GLU A 39 9.073 11.857 -3.456 1.00 0.00 N ATOM 558 CA GLU A 39 9.810 12.758 -4.334 1.00 0.00 C ATOM 559 C GLU A 39 9.255 12.711 -5.754 1.00 0.00 C ATOM 560 O GLU A 39 8.560 11.766 -6.129 1.00 0.00 O ATOM 561 CB GLU A 39 11.296 12.394 -4.343 1.00 0.00 C ATOM 562 CG GLU A 39 12.213 13.584 -4.568 1.00 0.00 C ATOM 563 CD GLU A 39 12.237 14.534 -3.387 1.00 0.00 C ATOM 564 OE1 GLU A 39 11.334 15.392 -3.296 1.00 0.00 O ATOM 565 OE2 GLU A 39 13.159 14.420 -2.552 1.00 0.00 O ATOM 0 H GLU A 39 9.264 10.867 -3.611 1.00 0.00 H new ATOM 0 HA GLU A 39 9.693 13.772 -3.951 1.00 0.00 H new ATOM 0 HB2 GLU A 39 11.552 11.923 -3.394 1.00 0.00 H new ATOM 0 HB3 GLU A 39 11.476 11.655 -5.124 1.00 0.00 H new ATOM 0 HG2 GLU A 39 13.224 13.227 -4.763 1.00 0.00 H new ATOM 0 HG3 GLU A 39 11.889 14.124 -5.457 1.00 0.00 H new ATOM 572 N ASP A 40 9.565 13.737 -6.539 1.00 0.00 N ATOM 573 CA ASP A 40 9.098 13.813 -7.918 1.00 0.00 C ATOM 574 C ASP A 40 9.016 12.423 -8.542 1.00 0.00 C ATOM 575 O ASP A 40 8.035 12.088 -9.205 1.00 0.00 O ATOM 576 CB ASP A 40 10.027 14.702 -8.745 1.00 0.00 C ATOM 577 CG ASP A 40 9.309 15.376 -9.898 1.00 0.00 C ATOM 578 OD1 ASP A 40 8.168 15.843 -9.695 1.00 0.00 O ATOM 579 OD2 ASP A 40 9.888 15.438 -11.002 1.00 0.00 O ATOM 0 H ASP A 40 10.138 14.528 -6.244 1.00 0.00 H new ATOM 0 HA ASP A 40 8.099 14.249 -7.913 1.00 0.00 H new ATOM 0 HB2 ASP A 40 10.466 15.463 -8.100 1.00 0.00 H new ATOM 0 HB3 ASP A 40 10.849 14.101 -9.134 1.00 0.00 H new ATOM 584 N GLU A 41 10.052 11.620 -8.324 1.00 0.00 N ATOM 585 CA GLU A 41 10.097 10.267 -8.866 1.00 0.00 C ATOM 586 C GLU A 41 11.157 9.430 -8.155 1.00 0.00 C ATOM 587 O GLU A 41 11.933 9.945 -7.351 1.00 0.00 O ATOM 588 CB GLU A 41 10.386 10.306 -10.369 1.00 0.00 C ATOM 589 CG GLU A 41 11.787 10.786 -10.707 1.00 0.00 C ATOM 590 CD GLU A 41 12.026 10.878 -12.202 1.00 0.00 C ATOM 591 OE1 GLU A 41 11.693 11.927 -12.792 1.00 0.00 O ATOM 592 OE2 GLU A 41 12.547 9.902 -12.781 1.00 0.00 O ATOM 0 H GLU A 41 10.871 11.883 -7.776 1.00 0.00 H new ATOM 0 HA GLU A 41 9.124 9.805 -8.701 1.00 0.00 H new ATOM 0 HB2 GLU A 41 10.243 9.308 -10.784 1.00 0.00 H new ATOM 0 HB3 GLU A 41 9.660 10.960 -10.853 1.00 0.00 H new ATOM 0 HG2 GLU A 41 11.951 11.764 -10.256 1.00 0.00 H new ATOM 0 HG3 GLU A 41 12.516 10.106 -10.267 1.00 0.00 H new ATOM 599 N GLY A 42 11.182 8.136 -8.458 1.00 0.00 N ATOM 600 CA GLY A 42 12.149 7.248 -7.839 1.00 0.00 C ATOM 601 C GLY A 42 11.492 6.170 -7.000 1.00 0.00 C ATOM 602 O GLY A 42 10.324 5.841 -7.204 1.00 0.00 O ATOM 0 H GLY A 42 10.550 7.687 -9.121 1.00 0.00 H new ATOM 0 HA2 GLY A 42 12.757 6.781 -8.614 1.00 0.00 H new ATOM 0 HA3 GLY A 42 12.824 7.831 -7.212 1.00 0.00 H new ATOM 606 N ARG A 43 12.245 5.618 -6.054 1.00 0.00 N ATOM 607 CA ARG A 43 11.730 4.569 -5.183 1.00 0.00 C ATOM 608 C ARG A 43 10.704 5.131 -4.202 1.00 0.00 C ATOM 609 O ARG A 43 9.648 4.537 -3.985 1.00 0.00 O ATOM 610 CB ARG A 43 12.875 3.906 -4.415 1.00 0.00 C ATOM 611 CG ARG A 43 13.603 4.850 -3.472 1.00 0.00 C ATOM 612 CD ARG A 43 14.974 4.312 -3.095 1.00 0.00 C ATOM 613 NE ARG A 43 15.907 4.357 -4.217 1.00 0.00 N ATOM 614 CZ ARG A 43 17.226 4.430 -4.074 1.00 0.00 C ATOM 615 NH1 ARG A 43 17.764 4.466 -2.863 1.00 0.00 N ATOM 616 NH2 ARG A 43 18.010 4.467 -5.144 1.00 0.00 N ATOM 0 H ARG A 43 13.214 5.880 -5.871 1.00 0.00 H new ATOM 0 HA ARG A 43 11.240 3.822 -5.807 1.00 0.00 H new ATOM 0 HB2 ARG A 43 12.479 3.067 -3.842 1.00 0.00 H new ATOM 0 HB3 ARG A 43 13.590 3.496 -5.128 1.00 0.00 H new ATOM 0 HG2 ARG A 43 13.711 5.826 -3.945 1.00 0.00 H new ATOM 0 HG3 ARG A 43 13.008 4.996 -2.571 1.00 0.00 H new ATOM 0 HD2 ARG A 43 15.376 4.894 -2.266 1.00 0.00 H new ATOM 0 HD3 ARG A 43 14.877 3.284 -2.746 1.00 0.00 H new ATOM 0 HE ARG A 43 15.525 4.331 -5.163 1.00 0.00 H new ATOM 0 HH11 ARG A 43 17.165 4.438 -2.038 1.00 0.00 H new ATOM 0 HH12 ARG A 43 18.777 4.522 -2.756 1.00 0.00 H new ATOM 0 HH21 ARG A 43 17.600 4.439 -6.078 1.00 0.00 H new ATOM 0 HH22 ARG A 43 19.022 4.523 -5.033 1.00 0.00 H new ATOM 630 N TRP A 44 11.024 6.278 -3.614 1.00 0.00 N ATOM 631 CA TRP A 44 10.131 6.920 -2.656 1.00 0.00 C ATOM 632 C TRP A 44 9.116 7.808 -3.368 1.00 0.00 C ATOM 633 O TRP A 44 8.850 8.930 -2.937 1.00 0.00 O ATOM 634 CB TRP A 44 10.935 7.747 -1.652 1.00 0.00 C ATOM 635 CG TRP A 44 12.125 7.020 -1.101 1.00 0.00 C ATOM 636 CD1 TRP A 44 13.432 7.403 -1.189 1.00 0.00 C ATOM 637 CD2 TRP A 44 12.114 5.784 -0.378 1.00 0.00 C ATOM 638 NE1 TRP A 44 14.236 6.479 -0.565 1.00 0.00 N ATOM 639 CE2 TRP A 44 13.451 5.477 -0.059 1.00 0.00 C ATOM 640 CE3 TRP A 44 11.105 4.908 0.032 1.00 0.00 C ATOM 641 CZ2 TRP A 44 13.803 4.331 0.650 1.00 0.00 C ATOM 642 CZ3 TRP A 44 11.456 3.771 0.735 1.00 0.00 C ATOM 643 CH2 TRP A 44 12.795 3.491 1.039 1.00 0.00 C ATOM 0 H TRP A 44 11.894 6.782 -3.783 1.00 0.00 H new ATOM 0 HA TRP A 44 9.591 6.139 -2.122 1.00 0.00 H new ATOM 0 HB2 TRP A 44 11.270 8.665 -2.134 1.00 0.00 H new ATOM 0 HB3 TRP A 44 10.283 8.039 -0.828 1.00 0.00 H new ATOM 0 HD1 TRP A 44 13.783 8.300 -1.677 1.00 0.00 H new ATOM 0 HE1 TRP A 44 15.252 6.531 -0.491 1.00 0.00 H new ATOM 0 HE3 TRP A 44 10.070 5.116 -0.196 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 14.834 4.113 0.884 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 10.685 3.086 1.056 1.00 0.00 H new ATOM 0 HH2 TRP A 44 13.036 2.595 1.591 1.00 0.00 H new ATOM 654 N ARG A 45 8.554 7.299 -4.459 1.00 0.00 N ATOM 655 CA ARG A 45 7.569 8.047 -5.231 1.00 0.00 C ATOM 656 C ARG A 45 6.150 7.637 -4.846 1.00 0.00 C ATOM 657 O ARG A 45 5.881 6.463 -4.586 1.00 0.00 O ATOM 658 CB ARG A 45 7.787 7.824 -6.729 1.00 0.00 C ATOM 659 CG ARG A 45 7.482 6.406 -7.184 1.00 0.00 C ATOM 660 CD ARG A 45 7.651 6.255 -8.687 1.00 0.00 C ATOM 661 NE ARG A 45 6.488 6.746 -9.421 1.00 0.00 N ATOM 662 CZ ARG A 45 6.330 6.600 -10.732 1.00 0.00 C ATOM 663 NH1 ARG A 45 7.257 5.979 -11.449 1.00 0.00 N ATOM 664 NH2 ARG A 45 5.244 7.075 -11.328 1.00 0.00 N ATOM 0 H ARG A 45 8.764 6.372 -4.828 1.00 0.00 H new ATOM 0 HA ARG A 45 7.696 9.106 -5.006 1.00 0.00 H new ATOM 0 HB2 ARG A 45 7.159 8.519 -7.286 1.00 0.00 H new ATOM 0 HB3 ARG A 45 8.822 8.061 -6.976 1.00 0.00 H new ATOM 0 HG2 ARG A 45 8.143 5.708 -6.670 1.00 0.00 H new ATOM 0 HG3 ARG A 45 6.462 6.144 -6.903 1.00 0.00 H new ATOM 0 HD2 ARG A 45 8.539 6.800 -9.008 1.00 0.00 H new ATOM 0 HD3 ARG A 45 7.816 5.205 -8.930 1.00 0.00 H new ATOM 0 HE ARG A 45 5.756 7.228 -8.898 1.00 0.00 H new ATOM 0 HH11 ARG A 45 8.093 5.612 -10.994 1.00 0.00 H new ATOM 0 HH12 ARG A 45 7.134 5.868 -12.455 1.00 0.00 H new ATOM 0 HH21 ARG A 45 4.529 7.553 -10.780 1.00 0.00 H new ATOM 0 HH22 ARG A 45 5.124 6.962 -12.335 1.00 0.00 H new ATOM 678 N LEU A 46 5.248 8.611 -4.810 1.00 0.00 N ATOM 679 CA LEU A 46 3.857 8.352 -4.456 1.00 0.00 C ATOM 680 C LEU A 46 3.112 7.697 -5.615 1.00 0.00 C ATOM 681 O LEU A 46 2.737 8.364 -6.580 1.00 0.00 O ATOM 682 CB LEU A 46 3.160 9.655 -4.059 1.00 0.00 C ATOM 683 CG LEU A 46 1.637 9.591 -3.935 1.00 0.00 C ATOM 684 CD1 LEU A 46 1.236 8.889 -2.647 1.00 0.00 C ATOM 685 CD2 LEU A 46 1.038 10.989 -3.992 1.00 0.00 C ATOM 0 H LEU A 46 5.455 9.587 -5.022 1.00 0.00 H new ATOM 0 HA LEU A 46 3.846 7.667 -3.608 1.00 0.00 H new ATOM 0 HB2 LEU A 46 3.569 9.986 -3.104 1.00 0.00 H new ATOM 0 HB3 LEU A 46 3.413 10.418 -4.795 1.00 0.00 H new ATOM 0 HG LEU A 46 1.247 9.016 -4.775 1.00 0.00 H new ATOM 0 HD11 LEU A 46 0.149 8.853 -2.576 1.00 0.00 H new ATOM 0 HD12 LEU A 46 1.634 7.874 -2.647 1.00 0.00 H new ATOM 0 HD13 LEU A 46 1.637 9.436 -1.794 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -0.046 10.924 -3.902 1.00 0.00 H new ATOM 0 HD22 LEU A 46 1.435 11.588 -3.173 1.00 0.00 H new ATOM 0 HD23 LEU A 46 1.296 11.457 -4.942 1.00 0.00 H new ATOM 697 N ILE A 47 2.901 6.389 -5.512 1.00 0.00 N ATOM 698 CA ILE A 47 2.199 5.645 -6.551 1.00 0.00 C ATOM 699 C ILE A 47 0.737 5.428 -6.178 1.00 0.00 C ATOM 700 O ILE A 47 0.428 4.917 -5.100 1.00 0.00 O ATOM 701 CB ILE A 47 2.860 4.278 -6.808 1.00 0.00 C ATOM 702 CG1 ILE A 47 4.310 4.465 -7.258 1.00 0.00 C ATOM 703 CG2 ILE A 47 2.073 3.498 -7.851 1.00 0.00 C ATOM 704 CD1 ILE A 47 5.071 3.166 -7.402 1.00 0.00 C ATOM 0 H ILE A 47 3.206 5.823 -4.720 1.00 0.00 H new ATOM 0 HA ILE A 47 2.255 6.243 -7.461 1.00 0.00 H new ATOM 0 HB ILE A 47 2.858 3.709 -5.878 1.00 0.00 H new ATOM 0 HG12 ILE A 47 4.320 4.990 -8.213 1.00 0.00 H new ATOM 0 HG13 ILE A 47 4.826 5.101 -6.539 1.00 0.00 H new ATOM 0 HG21 ILE A 47 2.552 2.534 -8.022 1.00 0.00 H new ATOM 0 HG22 ILE A 47 1.055 3.339 -7.495 1.00 0.00 H new ATOM 0 HG23 ILE A 47 2.047 4.061 -8.784 1.00 0.00 H new ATOM 0 HD11 ILE A 47 6.091 3.376 -7.724 1.00 0.00 H new ATOM 0 HD12 ILE A 47 5.092 2.648 -6.443 1.00 0.00 H new ATOM 0 HD13 ILE A 47 4.579 2.536 -8.143 1.00 0.00 H new ATOM 716 N LEU A 48 -0.161 5.819 -7.075 1.00 0.00 N ATOM 717 CA LEU A 48 -1.593 5.665 -6.842 1.00 0.00 C ATOM 718 C LEU A 48 -2.129 4.422 -7.544 1.00 0.00 C ATOM 719 O LEU A 48 -1.731 4.110 -8.667 1.00 0.00 O ATOM 720 CB LEU A 48 -2.345 6.904 -7.330 1.00 0.00 C ATOM 721 CG LEU A 48 -2.368 8.096 -6.373 1.00 0.00 C ATOM 722 CD1 LEU A 48 -2.957 9.320 -7.057 1.00 0.00 C ATOM 723 CD2 LEU A 48 -3.155 7.755 -5.116 1.00 0.00 C ATOM 0 H LEU A 48 0.077 6.245 -7.971 1.00 0.00 H new ATOM 0 HA LEU A 48 -1.751 5.550 -5.770 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -1.899 7.228 -8.271 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -3.374 6.618 -7.547 1.00 0.00 H new ATOM 0 HG LEU A 48 -1.342 8.325 -6.085 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -2.965 10.158 -6.360 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -2.352 9.577 -7.927 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -3.977 9.103 -7.375 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -3.161 8.615 -4.446 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -4.179 7.498 -5.386 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -2.689 6.907 -4.614 1.00 0.00 H new ATOM 735 N CYS A 49 -3.036 3.716 -6.877 1.00 0.00 N ATOM 736 CA CYS A 49 -3.629 2.507 -7.437 1.00 0.00 C ATOM 737 C CYS A 49 -4.070 2.736 -8.879 1.00 0.00 C ATOM 738 O CYS A 49 -4.266 3.873 -9.306 1.00 0.00 O ATOM 739 CB CYS A 49 -4.823 2.061 -6.591 1.00 0.00 C ATOM 740 SG CYS A 49 -5.639 0.549 -7.196 1.00 0.00 S ATOM 0 H CYS A 49 -3.377 3.961 -5.947 1.00 0.00 H new ATOM 0 HA CYS A 49 -2.872 1.722 -7.427 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -4.488 1.895 -5.567 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -5.555 2.868 -6.560 1.00 0.00 H new ATOM 0 HG CYS A 49 -6.275 -0.023 -6.217 1.00 0.00 H new ATOM 745 N ALA A 50 -4.224 1.646 -9.625 1.00 0.00 N ATOM 746 CA ALA A 50 -4.644 1.727 -11.018 1.00 0.00 C ATOM 747 C ALA A 50 -6.061 1.193 -11.196 1.00 0.00 C ATOM 748 O ALA A 50 -6.898 1.825 -11.841 1.00 0.00 O ATOM 749 CB ALA A 50 -3.673 0.963 -11.907 1.00 0.00 C ATOM 0 H ALA A 50 -4.064 0.697 -9.287 1.00 0.00 H new ATOM 0 HA ALA A 50 -4.640 2.776 -11.313 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -3.999 1.032 -12.945 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -2.676 1.393 -11.810 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -3.648 -0.084 -11.603 1.00 0.00 H new ATOM 755 N THR A 51 -6.324 0.023 -10.622 1.00 0.00 N ATOM 756 CA THR A 51 -7.639 -0.598 -10.719 1.00 0.00 C ATOM 757 C THR A 51 -8.742 0.396 -10.373 1.00 0.00 C ATOM 758 O THR A 51 -9.588 0.715 -11.209 1.00 0.00 O ATOM 759 CB THR A 51 -7.753 -1.819 -9.788 1.00 0.00 C ATOM 760 OG1 THR A 51 -6.753 -2.787 -10.124 1.00 0.00 O ATOM 761 CG2 THR A 51 -9.133 -2.451 -9.892 1.00 0.00 C ATOM 0 H THR A 51 -5.643 -0.514 -10.085 1.00 0.00 H new ATOM 0 HA THR A 51 -7.759 -0.926 -11.752 1.00 0.00 H new ATOM 0 HB THR A 51 -7.601 -1.482 -8.763 1.00 0.00 H new ATOM 0 HG1 THR A 51 -6.789 -3.530 -9.486 1.00 0.00 H new ATOM 0 HG21 THR A 51 -9.190 -3.312 -9.226 1.00 0.00 H new ATOM 0 HG22 THR A 51 -9.890 -1.720 -9.607 1.00 0.00 H new ATOM 0 HG23 THR A 51 -9.309 -2.774 -10.918 1.00 0.00 H new ATOM 769 N CYS A 52 -8.728 0.882 -9.136 1.00 0.00 N ATOM 770 CA CYS A 52 -9.727 1.840 -8.679 1.00 0.00 C ATOM 771 C CYS A 52 -9.135 3.244 -8.592 1.00 0.00 C ATOM 772 O CYS A 52 -9.749 4.216 -9.029 1.00 0.00 O ATOM 773 CB CYS A 52 -10.279 1.422 -7.315 1.00 0.00 C ATOM 774 SG CYS A 52 -9.088 1.591 -5.948 1.00 0.00 S ATOM 0 H CYS A 52 -8.035 0.628 -8.432 1.00 0.00 H new ATOM 0 HA CYS A 52 -10.541 1.852 -9.404 1.00 0.00 H new ATOM 0 HB2 CYS A 52 -11.160 2.024 -7.092 1.00 0.00 H new ATOM 0 HB3 CYS A 52 -10.607 0.384 -7.370 1.00 0.00 H new ATOM 0 HG CYS A 52 -7.919 1.178 -6.338 1.00 0.00 H new ATOM 779 N GLY A 53 -7.937 3.341 -8.023 1.00 0.00 N ATOM 780 CA GLY A 53 -7.282 4.628 -7.889 1.00 0.00 C ATOM 781 C GLY A 53 -7.674 5.348 -6.614 1.00 0.00 C ATOM 782 O GLY A 53 -7.851 6.567 -6.611 1.00 0.00 O ATOM 0 H GLY A 53 -7.409 2.551 -7.653 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -6.201 4.486 -7.905 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -7.534 5.251 -8.747 1.00 0.00 H new ATOM 786 N SER A 54 -7.814 4.594 -5.529 1.00 0.00 N ATOM 787 CA SER A 54 -8.194 5.167 -4.243 1.00 0.00 C ATOM 788 C SER A 54 -7.184 4.795 -3.162 1.00 0.00 C ATOM 789 O SER A 54 -7.547 4.565 -2.008 1.00 0.00 O ATOM 790 CB SER A 54 -9.590 4.687 -3.840 1.00 0.00 C ATOM 791 OG SER A 54 -10.589 5.290 -4.643 1.00 0.00 O ATOM 0 H SER A 54 -7.670 3.584 -5.515 1.00 0.00 H new ATOM 0 HA SER A 54 -8.206 6.252 -4.346 1.00 0.00 H new ATOM 0 HB2 SER A 54 -9.647 3.603 -3.937 1.00 0.00 H new ATOM 0 HB3 SER A 54 -9.770 4.923 -2.791 1.00 0.00 H new ATOM 0 HG SER A 54 -11.471 4.965 -4.366 1.00 0.00 H new ATOM 797 N HIS A 55 -5.912 4.737 -3.545 1.00 0.00 N ATOM 798 CA HIS A 55 -4.847 4.393 -2.609 1.00 0.00 C ATOM 799 C HIS A 55 -3.506 4.942 -3.087 1.00 0.00 C ATOM 800 O HIS A 55 -3.195 4.899 -4.276 1.00 0.00 O ATOM 801 CB HIS A 55 -4.759 2.876 -2.439 1.00 0.00 C ATOM 802 CG HIS A 55 -5.806 2.314 -1.527 1.00 0.00 C ATOM 803 ND1 HIS A 55 -5.550 1.947 -0.223 1.00 0.00 N ATOM 804 CD2 HIS A 55 -7.119 2.059 -1.737 1.00 0.00 C ATOM 805 CE1 HIS A 55 -6.659 1.488 0.329 1.00 0.00 C ATOM 806 NE2 HIS A 55 -7.626 1.546 -0.569 1.00 0.00 N ATOM 0 H HIS A 55 -5.594 4.924 -4.496 1.00 0.00 H new ATOM 0 HA HIS A 55 -5.083 4.846 -1.646 1.00 0.00 H new ATOM 0 HB2 HIS A 55 -4.849 2.403 -3.417 1.00 0.00 H new ATOM 0 HB3 HIS A 55 -3.774 2.619 -2.050 1.00 0.00 H new ATOM 0 HD2 HIS A 55 -7.666 2.228 -2.653 1.00 0.00 H new ATOM 0 HE1 HIS A 55 -6.758 1.127 1.342 1.00 0.00 H new ATOM 0 HE2 HIS A 55 -8.593 1.257 -0.419 1.00 0.00 H new ATOM 815 N GLY A 56 -2.716 5.459 -2.150 1.00 0.00 N ATOM 816 CA GLY A 56 -1.418 6.009 -2.496 1.00 0.00 C ATOM 817 C GLY A 56 -0.332 5.585 -1.527 1.00 0.00 C ATOM 818 O GLY A 56 -0.460 5.774 -0.317 1.00 0.00 O ATOM 0 H GLY A 56 -2.952 5.507 -1.159 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -1.148 5.689 -3.502 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -1.481 7.097 -2.513 1.00 0.00 H new ATOM 822 N THR A 57 0.741 5.009 -2.059 1.00 0.00 N ATOM 823 CA THR A 57 1.853 4.554 -1.233 1.00 0.00 C ATOM 824 C THR A 57 3.165 4.594 -2.008 1.00 0.00 C ATOM 825 O THR A 57 3.175 4.796 -3.223 1.00 0.00 O ATOM 826 CB THR A 57 1.619 3.123 -0.715 1.00 0.00 C ATOM 827 OG1 THR A 57 2.265 2.948 0.551 1.00 0.00 O ATOM 828 CG2 THR A 57 2.146 2.095 -1.705 1.00 0.00 C ATOM 0 H THR A 57 0.864 4.846 -3.058 1.00 0.00 H new ATOM 0 HA THR A 57 1.915 5.234 -0.383 1.00 0.00 H new ATOM 0 HB THR A 57 0.545 2.974 -0.598 1.00 0.00 H new ATOM 0 HG1 THR A 57 3.179 2.625 0.410 1.00 0.00 H new ATOM 0 HG21 THR A 57 1.969 1.092 -1.317 1.00 0.00 H new ATOM 0 HG22 THR A 57 1.631 2.211 -2.659 1.00 0.00 H new ATOM 0 HG23 THR A 57 3.216 2.245 -1.850 1.00 0.00 H new ATOM 836 N HIS A 58 4.272 4.398 -1.298 1.00 0.00 N ATOM 837 CA HIS A 58 5.591 4.410 -1.921 1.00 0.00 C ATOM 838 C HIS A 58 5.776 3.195 -2.825 1.00 0.00 C ATOM 839 O HIS A 58 4.977 2.259 -2.795 1.00 0.00 O ATOM 840 CB HIS A 58 6.683 4.435 -0.851 1.00 0.00 C ATOM 841 CG HIS A 58 6.439 5.442 0.231 1.00 0.00 C ATOM 842 ND1 HIS A 58 6.887 6.711 0.377 1.00 0.00 N flip ATOM 843 CD2 HIS A 58 5.648 5.187 1.332 1.00 0.00 C flip ATOM 844 CE1 HIS A 58 6.364 7.195 1.550 1.00 0.00 C flip ATOM 845 NE2 HIS A 58 5.620 6.256 2.107 1.00 0.00 N flip ATOM 0 H HIS A 58 4.282 4.229 -0.292 1.00 0.00 H new ATOM 0 HA HIS A 58 5.669 5.310 -2.531 1.00 0.00 H new ATOM 0 HB2 HIS A 58 6.764 3.445 -0.403 1.00 0.00 H new ATOM 0 HB3 HIS A 58 7.641 4.649 -1.326 1.00 0.00 H new ATOM 0 HD1 HIS A 58 7.499 7.214 -0.265 1.00 0.00 H new ATOM 0 HD2 HIS A 58 5.132 4.259 1.529 1.00 0.00 H new ATOM 0 HE1 HIS A 58 6.533 8.183 1.952 1.00 0.00 H new ATOM 853 N ARG A 59 6.835 3.216 -3.628 1.00 0.00 N ATOM 854 CA ARG A 59 7.124 2.118 -4.542 1.00 0.00 C ATOM 855 C ARG A 59 7.632 0.897 -3.780 1.00 0.00 C ATOM 856 O ARG A 59 6.973 -0.143 -3.744 1.00 0.00 O ATOM 857 CB ARG A 59 8.158 2.550 -5.582 1.00 0.00 C ATOM 858 CG ARG A 59 8.029 1.821 -6.909 1.00 0.00 C ATOM 859 CD ARG A 59 8.891 0.569 -6.944 1.00 0.00 C ATOM 860 NE ARG A 59 9.352 0.259 -8.294 1.00 0.00 N ATOM 861 CZ ARG A 59 10.150 1.053 -8.999 1.00 0.00 C ATOM 862 NH1 ARG A 59 10.574 2.199 -8.483 1.00 0.00 N ATOM 863 NH2 ARG A 59 10.527 0.702 -10.221 1.00 0.00 N ATOM 0 H ARG A 59 7.507 3.982 -3.664 1.00 0.00 H new ATOM 0 HA ARG A 59 6.199 1.849 -5.051 1.00 0.00 H new ATOM 0 HB2 ARG A 59 8.061 3.622 -5.755 1.00 0.00 H new ATOM 0 HB3 ARG A 59 9.157 2.381 -5.180 1.00 0.00 H new ATOM 0 HG2 ARG A 59 6.986 1.551 -7.077 1.00 0.00 H new ATOM 0 HG3 ARG A 59 8.320 2.487 -7.721 1.00 0.00 H new ATOM 0 HD2 ARG A 59 9.752 0.703 -6.289 1.00 0.00 H new ATOM 0 HD3 ARG A 59 8.321 -0.274 -6.553 1.00 0.00 H new ATOM 0 HE ARG A 59 9.044 -0.616 -8.719 1.00 0.00 H new ATOM 0 HH11 ARG A 59 10.287 2.472 -7.543 1.00 0.00 H new ATOM 0 HH12 ARG A 59 11.187 2.807 -9.026 1.00 0.00 H new ATOM 0 HH21 ARG A 59 10.204 -0.179 -10.621 1.00 0.00 H new ATOM 0 HH22 ARG A 59 11.140 1.313 -10.761 1.00 0.00 H new ATOM 877 N ASP A 60 8.807 1.030 -3.175 1.00 0.00 N ATOM 878 CA ASP A 60 9.403 -0.062 -2.414 1.00 0.00 C ATOM 879 C ASP A 60 8.506 -0.465 -1.248 1.00 0.00 C ATOM 880 O ASP A 60 8.291 -1.651 -0.997 1.00 0.00 O ATOM 881 CB ASP A 60 10.784 0.344 -1.896 1.00 0.00 C ATOM 882 CG ASP A 60 11.720 -0.839 -1.755 1.00 0.00 C ATOM 883 OD1 ASP A 60 11.268 -1.900 -1.276 1.00 0.00 O ATOM 884 OD2 ASP A 60 12.905 -0.705 -2.124 1.00 0.00 O ATOM 0 H ASP A 60 9.366 1.883 -3.197 1.00 0.00 H new ATOM 0 HA ASP A 60 9.510 -0.919 -3.078 1.00 0.00 H new ATOM 0 HB2 ASP A 60 11.224 1.073 -2.577 1.00 0.00 H new ATOM 0 HB3 ASP A 60 10.676 0.835 -0.929 1.00 0.00 H new ATOM 889 N CYS A 61 7.986 0.530 -0.537 1.00 0.00 N ATOM 890 CA CYS A 61 7.114 0.281 0.604 1.00 0.00 C ATOM 891 C CYS A 61 6.062 -0.772 0.265 1.00 0.00 C ATOM 892 O CYS A 61 5.733 -1.624 1.091 1.00 0.00 O ATOM 893 CB CYS A 61 6.431 1.577 1.044 1.00 0.00 C ATOM 894 SG CYS A 61 5.523 1.443 2.617 1.00 0.00 S ATOM 0 H CYS A 61 8.154 1.517 -0.731 1.00 0.00 H new ATOM 0 HA CYS A 61 7.728 -0.094 1.423 1.00 0.00 H new ATOM 0 HB2 CYS A 61 7.185 2.359 1.138 1.00 0.00 H new ATOM 0 HB3 CYS A 61 5.739 1.893 0.263 1.00 0.00 H new ATOM 0 HG CYS A 61 5.534 0.207 3.020 1.00 0.00 H new ATOM 899 N SER A 62 5.539 -0.706 -0.955 1.00 0.00 N ATOM 900 CA SER A 62 4.522 -1.650 -1.402 1.00 0.00 C ATOM 901 C SER A 62 5.164 -2.930 -1.929 1.00 0.00 C ATOM 902 O SER A 62 4.622 -3.591 -2.815 1.00 0.00 O ATOM 903 CB SER A 62 3.652 -1.018 -2.490 1.00 0.00 C ATOM 904 OG SER A 62 2.621 -1.901 -2.896 1.00 0.00 O ATOM 0 H SER A 62 5.803 -0.009 -1.651 1.00 0.00 H new ATOM 0 HA SER A 62 3.895 -1.903 -0.547 1.00 0.00 H new ATOM 0 HB2 SER A 62 3.216 -0.091 -2.118 1.00 0.00 H new ATOM 0 HB3 SER A 62 4.271 -0.757 -3.349 1.00 0.00 H new ATOM 0 HG SER A 62 2.107 -1.491 -3.623 1.00 0.00 H new ATOM 910 N SER A 63 6.323 -3.275 -1.376 1.00 0.00 N ATOM 911 CA SER A 63 7.042 -4.473 -1.791 1.00 0.00 C ATOM 912 C SER A 63 6.863 -4.724 -3.285 1.00 0.00 C ATOM 913 O SER A 63 6.582 -5.846 -3.710 1.00 0.00 O ATOM 914 CB SER A 63 6.555 -5.687 -0.997 1.00 0.00 C ATOM 915 OG SER A 63 7.546 -6.698 -0.952 1.00 0.00 O ATOM 0 H SER A 63 6.784 -2.741 -0.639 1.00 0.00 H new ATOM 0 HA SER A 63 8.102 -4.318 -1.590 1.00 0.00 H new ATOM 0 HB2 SER A 63 6.296 -5.382 0.017 1.00 0.00 H new ATOM 0 HB3 SER A 63 5.647 -6.083 -1.453 1.00 0.00 H new ATOM 0 HG SER A 63 7.211 -7.462 -0.438 1.00 0.00 H new ATOM 921 N LEU A 64 7.027 -3.671 -4.079 1.00 0.00 N ATOM 922 CA LEU A 64 6.883 -3.775 -5.527 1.00 0.00 C ATOM 923 C LEU A 64 8.193 -4.215 -6.174 1.00 0.00 C ATOM 924 O LEU A 64 9.178 -4.481 -5.485 1.00 0.00 O ATOM 925 CB LEU A 64 6.438 -2.434 -6.113 1.00 0.00 C ATOM 926 CG LEU A 64 5.002 -2.010 -5.803 1.00 0.00 C ATOM 927 CD1 LEU A 64 4.758 -0.579 -6.258 1.00 0.00 C ATOM 928 CD2 LEU A 64 4.012 -2.958 -6.464 1.00 0.00 C ATOM 0 H LEU A 64 7.260 -2.736 -3.744 1.00 0.00 H new ATOM 0 HA LEU A 64 6.123 -4.527 -5.738 1.00 0.00 H new ATOM 0 HB2 LEU A 64 7.112 -1.659 -5.747 1.00 0.00 H new ATOM 0 HB3 LEU A 64 6.558 -2.476 -7.196 1.00 0.00 H new ATOM 0 HG LEU A 64 4.854 -2.057 -4.724 1.00 0.00 H new ATOM 0 HD11 LEU A 64 3.731 -0.295 -6.029 1.00 0.00 H new ATOM 0 HD12 LEU A 64 5.444 0.090 -5.738 1.00 0.00 H new ATOM 0 HD13 LEU A 64 4.924 -0.506 -7.333 1.00 0.00 H new ATOM 0 HD21 LEU A 64 2.995 -2.641 -6.233 1.00 0.00 H new ATOM 0 HD22 LEU A 64 4.160 -2.944 -7.544 1.00 0.00 H new ATOM 0 HD23 LEU A 64 4.171 -3.969 -6.089 1.00 0.00 H new ATOM 940 N ARG A 65 8.196 -4.289 -7.500 1.00 0.00 N ATOM 941 CA ARG A 65 9.385 -4.696 -8.240 1.00 0.00 C ATOM 942 C ARG A 65 9.951 -3.529 -9.045 1.00 0.00 C ATOM 943 O ARG A 65 9.271 -2.537 -9.308 1.00 0.00 O ATOM 944 CB ARG A 65 9.056 -5.862 -9.174 1.00 0.00 C ATOM 945 CG ARG A 65 9.262 -7.227 -8.539 1.00 0.00 C ATOM 946 CD ARG A 65 8.467 -7.368 -7.250 1.00 0.00 C ATOM 947 NE ARG A 65 8.069 -8.750 -7.000 1.00 0.00 N ATOM 948 CZ ARG A 65 7.413 -9.141 -5.913 1.00 0.00 C ATOM 949 NH1 ARG A 65 7.082 -8.258 -4.981 1.00 0.00 N ATOM 950 NH2 ARG A 65 7.085 -10.417 -5.757 1.00 0.00 N ATOM 0 H ARG A 65 7.389 -4.073 -8.085 1.00 0.00 H new ATOM 0 HA ARG A 65 10.138 -5.017 -7.520 1.00 0.00 H new ATOM 0 HB2 ARG A 65 8.019 -5.775 -9.499 1.00 0.00 H new ATOM 0 HB3 ARG A 65 9.677 -5.788 -10.066 1.00 0.00 H new ATOM 0 HG2 ARG A 65 8.961 -8.005 -9.240 1.00 0.00 H new ATOM 0 HG3 ARG A 65 10.322 -7.377 -8.332 1.00 0.00 H new ATOM 0 HD2 ARG A 65 9.065 -7.006 -6.414 1.00 0.00 H new ATOM 0 HD3 ARG A 65 7.578 -6.739 -7.302 1.00 0.00 H new ATOM 0 HE ARG A 65 8.308 -9.454 -7.698 1.00 0.00 H new ATOM 0 HH11 ARG A 65 7.331 -7.276 -5.098 1.00 0.00 H new ATOM 0 HH12 ARG A 65 6.578 -8.561 -4.147 1.00 0.00 H new ATOM 0 HH21 ARG A 65 7.337 -11.099 -6.472 1.00 0.00 H new ATOM 0 HH22 ARG A 65 6.581 -10.716 -4.922 1.00 0.00 H new ATOM 964 N PRO A 66 11.225 -3.649 -9.446 1.00 0.00 N ATOM 965 CA PRO A 66 11.910 -2.615 -10.226 1.00 0.00 C ATOM 966 C PRO A 66 11.370 -2.509 -11.649 1.00 0.00 C ATOM 967 O PRO A 66 11.499 -1.470 -12.295 1.00 0.00 O ATOM 968 CB PRO A 66 13.366 -3.087 -10.241 1.00 0.00 C ATOM 969 CG PRO A 66 13.287 -4.563 -10.052 1.00 0.00 C ATOM 970 CD PRO A 66 12.095 -4.805 -9.168 1.00 0.00 C ATOM 0 HA PRO A 66 11.774 -1.623 -9.795 1.00 0.00 H new ATOM 0 HB2 PRO A 66 13.855 -2.834 -11.182 1.00 0.00 H new ATOM 0 HB3 PRO A 66 13.943 -2.616 -9.445 1.00 0.00 H new ATOM 0 HG2 PRO A 66 13.173 -5.073 -11.008 1.00 0.00 H new ATOM 0 HG3 PRO A 66 14.198 -4.947 -9.592 1.00 0.00 H new ATOM 0 HD2 PRO A 66 11.601 -5.747 -9.408 1.00 0.00 H new ATOM 0 HD3 PRO A 66 12.377 -4.852 -8.116 1.00 0.00 H new ATOM 978 N ASN A 67 10.765 -3.590 -12.129 1.00 0.00 N ATOM 979 CA ASN A 67 10.205 -3.618 -13.475 1.00 0.00 C ATOM 980 C ASN A 67 8.680 -3.627 -13.431 1.00 0.00 C ATOM 981 O ASN A 67 8.032 -4.380 -14.156 1.00 0.00 O ATOM 982 CB ASN A 67 10.711 -4.847 -14.235 1.00 0.00 C ATOM 983 CG ASN A 67 12.223 -4.872 -14.352 1.00 0.00 C ATOM 984 OD1 ASN A 67 12.803 -4.187 -15.194 1.00 0.00 O ATOM 985 ND2 ASN A 67 12.868 -5.666 -13.504 1.00 0.00 N ATOM 0 H ASN A 67 10.650 -4.458 -11.606 1.00 0.00 H new ATOM 0 HA ASN A 67 10.530 -2.717 -13.995 1.00 0.00 H new ATOM 0 HB2 ASN A 67 10.374 -5.750 -13.726 1.00 0.00 H new ATOM 0 HB3 ASN A 67 10.272 -4.860 -15.232 1.00 0.00 H new ATOM 0 HD21 ASN A 67 13.886 -5.725 -13.535 1.00 0.00 H new ATOM 0 HD22 ASN A 67 12.345 -6.216 -12.822 1.00 0.00 H new ATOM 992 N SER A 68 8.115 -2.782 -12.574 1.00 0.00 N ATOM 993 CA SER A 68 6.666 -2.694 -12.432 1.00 0.00 C ATOM 994 C SER A 68 6.123 -1.465 -13.156 1.00 0.00 C ATOM 995 O SER A 68 6.748 -0.405 -13.158 1.00 0.00 O ATOM 996 CB SER A 68 6.280 -2.641 -10.952 1.00 0.00 C ATOM 997 OG SER A 68 4.874 -2.707 -10.790 1.00 0.00 O ATOM 0 H SER A 68 8.638 -2.149 -11.968 1.00 0.00 H new ATOM 0 HA SER A 68 6.226 -3.583 -12.883 1.00 0.00 H new ATOM 0 HB2 SER A 68 6.750 -3.468 -10.420 1.00 0.00 H new ATOM 0 HB3 SER A 68 6.658 -1.721 -10.507 1.00 0.00 H new ATOM 0 HG SER A 68 4.653 -2.673 -9.836 1.00 0.00 H new ATOM 1003 N LYS A 69 4.954 -1.617 -13.770 1.00 0.00 N ATOM 1004 CA LYS A 69 4.324 -0.521 -14.496 1.00 0.00 C ATOM 1005 C LYS A 69 3.224 0.125 -13.660 1.00 0.00 C ATOM 1006 O LYS A 69 3.186 1.346 -13.503 1.00 0.00 O ATOM 1007 CB LYS A 69 3.742 -1.027 -15.819 1.00 0.00 C ATOM 1008 CG LYS A 69 3.376 0.084 -16.787 1.00 0.00 C ATOM 1009 CD LYS A 69 2.516 -0.432 -17.929 1.00 0.00 C ATOM 1010 CE LYS A 69 1.847 0.708 -18.681 1.00 0.00 C ATOM 1011 NZ LYS A 69 0.548 1.093 -18.063 1.00 0.00 N ATOM 0 H LYS A 69 4.424 -2.489 -13.779 1.00 0.00 H new ATOM 0 HA LYS A 69 5.087 0.230 -14.704 1.00 0.00 H new ATOM 0 HB2 LYS A 69 4.466 -1.688 -16.295 1.00 0.00 H new ATOM 0 HB3 LYS A 69 2.854 -1.623 -15.611 1.00 0.00 H new ATOM 0 HG2 LYS A 69 2.841 0.870 -16.254 1.00 0.00 H new ATOM 0 HG3 LYS A 69 4.285 0.532 -17.188 1.00 0.00 H new ATOM 0 HD2 LYS A 69 3.132 -1.011 -18.617 1.00 0.00 H new ATOM 0 HD3 LYS A 69 1.755 -1.107 -17.537 1.00 0.00 H new ATOM 0 HE2 LYS A 69 2.512 1.572 -18.697 1.00 0.00 H new ATOM 0 HE3 LYS A 69 1.683 0.413 -19.717 1.00 0.00 H new ATOM 0 HZ1 LYS A 69 0.124 1.873 -18.604 1.00 0.00 H new ATOM 0 HZ2 LYS A 69 -0.096 0.276 -18.070 1.00 0.00 H new ATOM 0 HZ3 LYS A 69 0.708 1.399 -17.082 1.00 0.00 H new ATOM 1025 N LYS A 70 2.332 -0.701 -13.124 1.00 0.00 N ATOM 1026 CA LYS A 70 1.233 -0.210 -12.300 1.00 0.00 C ATOM 1027 C LYS A 70 1.108 -1.027 -11.018 1.00 0.00 C ATOM 1028 O LYS A 70 1.507 -2.190 -10.970 1.00 0.00 O ATOM 1029 CB LYS A 70 -0.081 -0.265 -13.082 1.00 0.00 C ATOM 1030 CG LYS A 70 -0.591 -1.677 -13.316 1.00 0.00 C ATOM 1031 CD LYS A 70 -1.979 -1.673 -13.935 1.00 0.00 C ATOM 1032 CE LYS A 70 -2.579 -3.070 -13.966 1.00 0.00 C ATOM 1033 NZ LYS A 70 -2.036 -3.882 -15.090 1.00 0.00 N ATOM 0 H LYS A 70 2.348 -1.714 -13.245 1.00 0.00 H new ATOM 0 HA LYS A 70 1.446 0.825 -12.032 1.00 0.00 H new ATOM 0 HB2 LYS A 70 -0.840 0.301 -12.542 1.00 0.00 H new ATOM 0 HB3 LYS A 70 0.058 0.226 -14.045 1.00 0.00 H new ATOM 0 HG2 LYS A 70 0.099 -2.210 -13.970 1.00 0.00 H new ATOM 0 HG3 LYS A 70 -0.615 -2.218 -12.370 1.00 0.00 H new ATOM 0 HD2 LYS A 70 -2.630 -1.009 -13.367 1.00 0.00 H new ATOM 0 HD3 LYS A 70 -1.925 -1.276 -14.949 1.00 0.00 H new ATOM 0 HE2 LYS A 70 -2.374 -3.574 -13.022 1.00 0.00 H new ATOM 0 HE3 LYS A 70 -3.663 -2.998 -14.060 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 -2.470 -4.827 -15.077 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 -2.253 -3.414 -15.993 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 -1.005 -3.973 -14.986 1.00 0.00 H new ATOM 1047 N TRP A 71 0.552 -0.410 -9.982 1.00 0.00 N ATOM 1048 CA TRP A 71 0.373 -1.081 -8.699 1.00 0.00 C ATOM 1049 C TRP A 71 -1.088 -1.042 -8.263 1.00 0.00 C ATOM 1050 O TRP A 71 -1.790 -0.060 -8.503 1.00 0.00 O ATOM 1051 CB TRP A 71 1.254 -0.429 -7.632 1.00 0.00 C ATOM 1052 CG TRP A 71 0.681 -0.521 -6.250 1.00 0.00 C ATOM 1053 CD1 TRP A 71 0.750 -1.591 -5.404 1.00 0.00 C ATOM 1054 CD2 TRP A 71 -0.050 0.495 -5.556 1.00 0.00 C ATOM 1055 NE1 TRP A 71 0.106 -1.301 -4.226 1.00 0.00 N ATOM 1056 CE2 TRP A 71 -0.393 -0.027 -4.293 1.00 0.00 C ATOM 1057 CE3 TRP A 71 -0.446 1.796 -5.877 1.00 0.00 C ATOM 1058 CZ2 TRP A 71 -1.114 0.707 -3.355 1.00 0.00 C ATOM 1059 CZ3 TRP A 71 -1.162 2.524 -4.945 1.00 0.00 C ATOM 1060 CH2 TRP A 71 -1.489 1.978 -3.696 1.00 0.00 C ATOM 0 H TRP A 71 0.217 0.553 -10.005 1.00 0.00 H new ATOM 0 HA TRP A 71 0.669 -2.123 -8.818 1.00 0.00 H new ATOM 0 HB2 TRP A 71 2.236 -0.903 -7.643 1.00 0.00 H new ATOM 0 HB3 TRP A 71 1.404 0.620 -7.886 1.00 0.00 H new ATOM 0 HD1 TRP A 71 1.239 -2.527 -5.628 1.00 0.00 H new ATOM 0 HE1 TRP A 71 0.014 -1.932 -3.430 1.00 0.00 H new ATOM 0 HE3 TRP A 71 -0.197 2.225 -6.836 1.00 0.00 H new ATOM 0 HZ2 TRP A 71 -1.368 0.288 -2.393 1.00 0.00 H new ATOM 0 HZ3 TRP A 71 -1.475 3.530 -5.183 1.00 0.00 H new ATOM 0 HH2 TRP A 71 -2.048 2.572 -2.989 1.00 0.00 H new ATOM 1071 N GLU A 72 -1.538 -2.115 -7.621 1.00 0.00 N ATOM 1072 CA GLU A 72 -2.916 -2.201 -7.152 1.00 0.00 C ATOM 1073 C GLU A 72 -2.978 -2.143 -5.629 1.00 0.00 C ATOM 1074 O GLU A 72 -2.059 -2.590 -4.941 1.00 0.00 O ATOM 1075 CB GLU A 72 -3.568 -3.493 -7.651 1.00 0.00 C ATOM 1076 CG GLU A 72 -3.727 -3.550 -9.161 1.00 0.00 C ATOM 1077 CD GLU A 72 -3.803 -4.971 -9.686 1.00 0.00 C ATOM 1078 OE1 GLU A 72 -2.759 -5.655 -9.698 1.00 0.00 O ATOM 1079 OE2 GLU A 72 -4.907 -5.398 -10.085 1.00 0.00 O ATOM 0 H GLU A 72 -0.969 -2.936 -7.414 1.00 0.00 H new ATOM 0 HA GLU A 72 -3.463 -1.347 -7.553 1.00 0.00 H new ATOM 0 HB2 GLU A 72 -2.968 -4.342 -7.325 1.00 0.00 H new ATOM 0 HB3 GLU A 72 -4.548 -3.598 -7.187 1.00 0.00 H new ATOM 0 HG2 GLU A 72 -4.630 -3.012 -9.448 1.00 0.00 H new ATOM 0 HG3 GLU A 72 -2.888 -3.037 -9.631 1.00 0.00 H new ATOM 1086 N CYS A 73 -4.067 -1.589 -5.107 1.00 0.00 N ATOM 1087 CA CYS A 73 -4.250 -1.471 -3.665 1.00 0.00 C ATOM 1088 C CYS A 73 -4.694 -2.800 -3.062 1.00 0.00 C ATOM 1089 O CYS A 73 -5.143 -3.697 -3.774 1.00 0.00 O ATOM 1090 CB CYS A 73 -5.280 -0.385 -3.348 1.00 0.00 C ATOM 1091 SG CYS A 73 -6.999 -0.861 -3.717 1.00 0.00 S ATOM 0 H CYS A 73 -4.837 -1.214 -5.661 1.00 0.00 H new ATOM 0 HA CYS A 73 -3.292 -1.194 -3.224 1.00 0.00 H new ATOM 0 HB2 CYS A 73 -5.205 -0.125 -2.292 1.00 0.00 H new ATOM 0 HB3 CYS A 73 -5.033 0.512 -3.916 1.00 0.00 H new ATOM 0 HG CYS A 73 -7.054 -1.411 -4.894 1.00 0.00 H new ATOM 1096 N ASN A 74 -4.563 -2.919 -1.745 1.00 0.00 N ATOM 1097 CA ASN A 74 -4.951 -4.139 -1.045 1.00 0.00 C ATOM 1098 C ASN A 74 -6.383 -4.534 -1.393 1.00 0.00 C ATOM 1099 O ASN A 74 -6.627 -5.620 -1.918 1.00 0.00 O ATOM 1100 CB ASN A 74 -4.815 -3.949 0.467 1.00 0.00 C ATOM 1101 CG ASN A 74 -5.459 -5.076 1.251 1.00 0.00 C ATOM 1102 OD1 ASN A 74 -6.630 -5.397 1.049 1.00 0.00 O ATOM 1103 ND2 ASN A 74 -4.694 -5.683 2.151 1.00 0.00 N ATOM 0 H ASN A 74 -4.191 -2.186 -1.141 1.00 0.00 H new ATOM 0 HA ASN A 74 -4.284 -4.940 -1.365 1.00 0.00 H new ATOM 0 HB2 ASN A 74 -3.759 -3.885 0.729 1.00 0.00 H new ATOM 0 HB3 ASN A 74 -5.273 -3.002 0.754 1.00 0.00 H new ATOM 0 HD21 ASN A 74 -5.072 -6.449 2.708 1.00 0.00 H new ATOM 0 HD22 ASN A 74 -3.728 -5.383 2.285 1.00 0.00 H new ATOM 1110 N GLU A 75 -7.325 -3.644 -1.097 1.00 0.00 N ATOM 1111 CA GLU A 75 -8.732 -3.901 -1.378 1.00 0.00 C ATOM 1112 C GLU A 75 -8.905 -4.542 -2.752 1.00 0.00 C ATOM 1113 O GLU A 75 -9.699 -5.466 -2.923 1.00 0.00 O ATOM 1114 CB GLU A 75 -9.535 -2.600 -1.305 1.00 0.00 C ATOM 1115 CG GLU A 75 -11.040 -2.813 -1.295 1.00 0.00 C ATOM 1116 CD GLU A 75 -11.481 -3.807 -0.238 1.00 0.00 C ATOM 1117 OE1 GLU A 75 -10.734 -3.998 0.745 1.00 0.00 O ATOM 1118 OE2 GLU A 75 -12.571 -4.395 -0.394 1.00 0.00 O ATOM 0 H GLU A 75 -7.139 -2.740 -0.663 1.00 0.00 H new ATOM 0 HA GLU A 75 -9.106 -4.594 -0.624 1.00 0.00 H new ATOM 0 HB2 GLU A 75 -9.248 -2.056 -0.405 1.00 0.00 H new ATOM 0 HB3 GLU A 75 -9.271 -1.972 -2.156 1.00 0.00 H new ATOM 0 HG2 GLU A 75 -11.537 -1.859 -1.121 1.00 0.00 H new ATOM 0 HG3 GLU A 75 -11.360 -3.165 -2.276 1.00 0.00 H new ATOM 1125 N CYS A 76 -8.154 -4.043 -3.729 1.00 0.00 N ATOM 1126 CA CYS A 76 -8.223 -4.564 -5.089 1.00 0.00 C ATOM 1127 C CYS A 76 -7.554 -5.933 -5.181 1.00 0.00 C ATOM 1128 O CYS A 76 -8.116 -6.874 -5.743 1.00 0.00 O ATOM 1129 CB CYS A 76 -7.557 -3.592 -6.064 1.00 0.00 C ATOM 1130 SG CYS A 76 -8.532 -2.090 -6.399 1.00 0.00 S ATOM 0 H CYS A 76 -7.491 -3.278 -3.604 1.00 0.00 H new ATOM 0 HA CYS A 76 -9.274 -4.674 -5.357 1.00 0.00 H new ATOM 0 HB2 CYS A 76 -6.586 -3.300 -5.663 1.00 0.00 H new ATOM 0 HB3 CYS A 76 -7.371 -4.109 -7.005 1.00 0.00 H new ATOM 0 HG CYS A 76 -8.615 -1.376 -5.316 1.00 0.00 H new ATOM 1135 N LEU A 77 -6.352 -6.036 -4.626 1.00 0.00 N ATOM 1136 CA LEU A 77 -5.605 -7.289 -4.645 1.00 0.00 C ATOM 1137 C LEU A 77 -6.396 -8.404 -3.968 1.00 0.00 C ATOM 1138 O LEU A 77 -7.236 -8.164 -3.101 1.00 0.00 O ATOM 1139 CB LEU A 77 -4.255 -7.111 -3.949 1.00 0.00 C ATOM 1140 CG LEU A 77 -3.269 -6.161 -4.629 1.00 0.00 C ATOM 1141 CD1 LEU A 77 -2.303 -5.575 -3.611 1.00 0.00 C ATOM 1142 CD2 LEU A 77 -2.510 -6.881 -5.734 1.00 0.00 C ATOM 0 H LEU A 77 -5.873 -5.267 -4.157 1.00 0.00 H new ATOM 0 HA LEU A 77 -5.436 -7.568 -5.685 1.00 0.00 H new ATOM 0 HB2 LEU A 77 -4.436 -6.751 -2.936 1.00 0.00 H new ATOM 0 HB3 LEU A 77 -3.783 -8.089 -3.860 1.00 0.00 H new ATOM 0 HG LEU A 77 -3.833 -5.343 -5.077 1.00 0.00 H new ATOM 0 HD11 LEU A 77 -1.609 -4.901 -4.114 1.00 0.00 H new ATOM 0 HD12 LEU A 77 -2.862 -5.023 -2.855 1.00 0.00 H new ATOM 0 HD13 LEU A 77 -1.745 -6.380 -3.133 1.00 0.00 H new ATOM 0 HD21 LEU A 77 -1.813 -6.189 -6.207 1.00 0.00 H new ATOM 0 HD22 LEU A 77 -1.958 -7.719 -5.309 1.00 0.00 H new ATOM 0 HD23 LEU A 77 -3.215 -7.251 -6.478 1.00 0.00 H new