USER MOD reduce.3.24.130724 H: found=0, std=0, add=363, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 354 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 60 SER OG : rot 180:sc= -0.165 USER MOD Set 1.2: A 61 HIS :FLIP no HD1:sc= -2.4! C(o=-4.1!,f=-2.6!) USER MOD Set 2.1: A 49 CYS SG : rot 135:sc= 0.552 USER MOD Set 2.2: A 52 CYS SG : rot -59:sc= -1.44 USER MOD Set 2.3: A 65 HIS : no HD1:sc= -1.45 K(o=-2.3,f=-5.7!) USER MOD Set 3.1: A 21 CYS SG : rot -134:sc= -0.845 USER MOD Set 3.2: A 24 CYS SG : rot -130:sc= -0.362 USER MOD Set 3.3: A 37 HIS : no HE2:sc= -0.589 K(o=-1.4,f=-7.1!) USER MOD Set 3.4: A 41 HIS : no HE2:sc= 0.356 K(o=-1.4,f=-3.2) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 HIS : no HD1:sc= -0.193 K(o=-0.19,f=-1.1) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD Single : A 47 TYR OH : rot 180:sc= -0.0254 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 GLN : amide:sc= -0.487 K(o=-0.49,f=-1.3) USER MOD Single : A 66 HIS : no HE2:sc= -1.57! X(o=-1.6!,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 285 N TYR A 19 8.173 10.657 12.418 1.00 0.00 N ATOM 286 CA TYR A 19 8.180 9.859 11.197 1.00 0.00 C ATOM 287 C TYR A 19 7.764 8.419 11.485 1.00 0.00 C ATOM 288 O TYR A 19 8.153 7.839 12.498 1.00 0.00 O ATOM 289 CB TYR A 19 9.569 9.882 10.556 1.00 0.00 C ATOM 290 CG TYR A 19 10.006 11.258 10.107 1.00 0.00 C ATOM 291 CD1 TYR A 19 10.594 12.147 10.999 1.00 0.00 C ATOM 292 CD2 TYR A 19 9.832 11.668 8.791 1.00 0.00 C ATOM 293 CE1 TYR A 19 10.994 13.405 10.593 1.00 0.00 C ATOM 294 CE2 TYR A 19 10.231 12.924 8.376 1.00 0.00 C ATOM 295 CZ TYR A 19 10.810 13.789 9.281 1.00 0.00 C ATOM 296 OH TYR A 19 11.209 15.041 8.872 1.00 0.00 O ATOM 0 HA TYR A 19 7.460 10.294 10.504 1.00 0.00 H new ATOM 0 HB2 TYR A 19 10.296 9.494 11.270 1.00 0.00 H new ATOM 0 HB3 TYR A 19 9.575 9.210 9.698 1.00 0.00 H new ATOM 0 HD1 TYR A 19 10.741 11.849 12.027 1.00 0.00 H new ATOM 0 HD2 TYR A 19 9.377 10.994 8.080 1.00 0.00 H new ATOM 0 HE1 TYR A 19 11.448 14.084 11.299 1.00 0.00 H new ATOM 0 HE2 TYR A 19 10.090 13.227 7.349 1.00 0.00 H new ATOM 0 HH TYR A 19 11.009 15.153 7.919 1.00 0.00 H new ATOM 306 N LYS A 20 6.971 7.849 10.585 1.00 0.00 N ATOM 307 CA LYS A 20 6.502 6.477 10.738 1.00 0.00 C ATOM 308 C LYS A 20 6.475 5.757 9.394 1.00 0.00 C ATOM 309 O LYS A 20 6.140 6.350 8.368 1.00 0.00 O ATOM 310 CB LYS A 20 5.106 6.460 11.365 1.00 0.00 C ATOM 311 CG LYS A 20 4.704 5.105 11.921 1.00 0.00 C ATOM 312 CD LYS A 20 3.534 5.221 12.883 1.00 0.00 C ATOM 313 CE LYS A 20 2.680 3.963 12.875 1.00 0.00 C ATOM 314 NZ LYS A 20 1.529 4.068 13.815 1.00 0.00 N ATOM 0 H LYS A 20 6.639 8.316 9.741 1.00 0.00 H new ATOM 0 HA LYS A 20 7.196 5.954 11.396 1.00 0.00 H new ATOM 0 HB2 LYS A 20 5.068 7.198 12.167 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.377 6.766 10.615 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.437 4.439 11.101 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.554 4.654 12.433 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.907 5.403 13.891 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.921 6.080 12.610 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.310 3.782 11.866 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.295 3.105 13.148 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.971 3.191 13.780 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.883 4.215 14.782 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.928 4.871 13.540 1.00 0.00 H new ATOM 328 N CYS A 21 6.830 4.477 9.406 1.00 0.00 N ATOM 329 CA CYS A 21 6.846 3.676 8.188 1.00 0.00 C ATOM 330 C CYS A 21 5.521 2.942 8.002 1.00 0.00 C ATOM 331 O CYS A 21 5.421 1.744 8.265 1.00 0.00 O ATOM 332 CB CYS A 21 7.998 2.669 8.230 1.00 0.00 C ATOM 333 SG CYS A 21 8.357 1.883 6.626 1.00 0.00 S ATOM 0 H CYS A 21 7.111 3.972 10.246 1.00 0.00 H new ATOM 0 HA CYS A 21 6.990 4.349 7.342 1.00 0.00 H new ATOM 0 HB2 CYS A 21 8.896 3.175 8.584 1.00 0.00 H new ATOM 0 HB3 CYS A 21 7.762 1.893 8.958 1.00 0.00 H new ATOM 0 HG CYS A 21 8.503 0.602 6.794 1.00 0.00 H new ATOM 338 N ASP A 22 4.508 3.670 7.546 1.00 0.00 N ATOM 339 CA ASP A 22 3.189 3.089 7.323 1.00 0.00 C ATOM 340 C ASP A 22 3.305 1.645 6.844 1.00 0.00 C ATOM 341 O ASP A 22 2.491 0.795 7.202 1.00 0.00 O ATOM 342 CB ASP A 22 2.409 3.917 6.301 1.00 0.00 C ATOM 343 CG ASP A 22 2.646 5.406 6.461 1.00 0.00 C ATOM 344 OD1 ASP A 22 3.771 5.862 6.168 1.00 0.00 O ATOM 345 OD2 ASP A 22 1.707 6.115 6.880 1.00 0.00 O ATOM 0 H ASP A 22 4.575 4.663 7.324 1.00 0.00 H new ATOM 0 HA ASP A 22 2.651 3.097 8.271 1.00 0.00 H new ATOM 0 HB2 ASP A 22 2.697 3.612 5.295 1.00 0.00 H new ATOM 0 HB3 ASP A 22 1.344 3.708 6.405 1.00 0.00 H new ATOM 350 N GLU A 23 4.322 1.377 6.030 1.00 0.00 N ATOM 351 CA GLU A 23 4.543 0.036 5.501 1.00 0.00 C ATOM 352 C GLU A 23 4.451 -1.009 6.609 1.00 0.00 C ATOM 353 O GLU A 23 3.652 -1.943 6.532 1.00 0.00 O ATOM 354 CB GLU A 23 5.909 -0.048 4.818 1.00 0.00 C ATOM 355 CG GLU A 23 6.037 0.850 3.599 1.00 0.00 C ATOM 356 CD GLU A 23 4.918 0.637 2.597 1.00 0.00 C ATOM 357 OE1 GLU A 23 4.990 -0.344 1.827 1.00 0.00 O ATOM 358 OE2 GLU A 23 3.972 1.451 2.584 1.00 0.00 O ATOM 0 H GLU A 23 5.005 2.070 5.723 1.00 0.00 H new ATOM 0 HA GLU A 23 3.764 -0.169 4.767 1.00 0.00 H new ATOM 0 HB2 GLU A 23 6.683 0.219 5.538 1.00 0.00 H new ATOM 0 HB3 GLU A 23 6.094 -1.080 4.519 1.00 0.00 H new ATOM 0 HG2 GLU A 23 6.040 1.892 3.919 1.00 0.00 H new ATOM 0 HG3 GLU A 23 6.995 0.663 3.114 1.00 0.00 H new ATOM 365 N CYS A 24 5.274 -0.844 7.639 1.00 0.00 N ATOM 366 CA CYS A 24 5.288 -1.772 8.763 1.00 0.00 C ATOM 367 C CYS A 24 4.579 -1.170 9.974 1.00 0.00 C ATOM 368 O CYS A 24 3.763 -1.827 10.618 1.00 0.00 O ATOM 369 CB CYS A 24 6.727 -2.139 9.131 1.00 0.00 C ATOM 370 SG CYS A 24 7.778 -0.708 9.540 1.00 0.00 S ATOM 0 H CYS A 24 5.940 -0.076 7.718 1.00 0.00 H new ATOM 0 HA CYS A 24 4.756 -2.675 8.463 1.00 0.00 H new ATOM 0 HB2 CYS A 24 6.711 -2.819 9.982 1.00 0.00 H new ATOM 0 HB3 CYS A 24 7.177 -2.681 8.299 1.00 0.00 H new ATOM 0 HG CYS A 24 8.890 -0.781 8.870 1.00 0.00 H new ATOM 375 N GLY A 25 4.899 0.084 10.276 1.00 0.00 N ATOM 376 CA GLY A 25 4.284 0.754 11.408 1.00 0.00 C ATOM 377 C GLY A 25 5.284 1.084 12.498 1.00 0.00 C ATOM 378 O GLY A 25 4.955 1.049 13.684 1.00 0.00 O ATOM 0 H GLY A 25 5.573 0.648 9.758 1.00 0.00 H new ATOM 0 HA2 GLY A 25 3.806 1.672 11.067 1.00 0.00 H new ATOM 0 HA3 GLY A 25 3.499 0.120 11.819 1.00 0.00 H new ATOM 382 N LYS A 26 6.509 1.406 12.098 1.00 0.00 N ATOM 383 CA LYS A 26 7.562 1.744 13.049 1.00 0.00 C ATOM 384 C LYS A 26 7.914 3.225 12.967 1.00 0.00 C ATOM 385 O LYS A 26 7.744 3.857 11.924 1.00 0.00 O ATOM 386 CB LYS A 26 8.808 0.897 12.784 1.00 0.00 C ATOM 387 CG LYS A 26 9.661 0.666 14.019 1.00 0.00 C ATOM 388 CD LYS A 26 10.804 -0.294 13.737 1.00 0.00 C ATOM 389 CE LYS A 26 11.587 -0.617 15.000 1.00 0.00 C ATOM 390 NZ LYS A 26 11.011 -1.781 15.728 1.00 0.00 N ATOM 0 H LYS A 26 6.798 1.440 11.120 1.00 0.00 H new ATOM 0 HA LYS A 26 7.193 1.532 14.052 1.00 0.00 H new ATOM 0 HB2 LYS A 26 8.502 -0.067 12.379 1.00 0.00 H new ATOM 0 HB3 LYS A 26 9.414 1.386 12.021 1.00 0.00 H new ATOM 0 HG2 LYS A 26 10.062 1.618 14.368 1.00 0.00 H new ATOM 0 HG3 LYS A 26 9.040 0.268 14.822 1.00 0.00 H new ATOM 0 HD2 LYS A 26 10.409 -1.215 13.307 1.00 0.00 H new ATOM 0 HD3 LYS A 26 11.473 0.143 12.995 1.00 0.00 H new ATOM 0 HE2 LYS A 26 12.624 -0.829 14.740 1.00 0.00 H new ATOM 0 HE3 LYS A 26 11.594 0.254 15.655 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 11.573 -1.969 16.583 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 10.029 -1.570 15.999 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 11.028 -2.619 15.112 1.00 0.00 H new ATOM 404 N SER A 27 8.408 3.774 14.073 1.00 0.00 N ATOM 405 CA SER A 27 8.782 5.182 14.126 1.00 0.00 C ATOM 406 C SER A 27 10.245 5.341 14.527 1.00 0.00 C ATOM 407 O SER A 27 10.745 4.622 15.393 1.00 0.00 O ATOM 408 CB SER A 27 7.887 5.933 15.114 1.00 0.00 C ATOM 409 OG SER A 27 7.860 5.283 16.373 1.00 0.00 O ATOM 0 H SER A 27 8.558 3.265 14.944 1.00 0.00 H new ATOM 0 HA SER A 27 8.648 5.605 13.131 1.00 0.00 H new ATOM 0 HB2 SER A 27 8.250 6.953 15.236 1.00 0.00 H new ATOM 0 HB3 SER A 27 6.875 6.001 14.714 1.00 0.00 H new ATOM 0 HG SER A 27 7.283 5.783 16.987 1.00 0.00 H new ATOM 415 N PHE A 28 10.927 6.287 13.891 1.00 0.00 N ATOM 416 CA PHE A 28 12.334 6.540 14.179 1.00 0.00 C ATOM 417 C PHE A 28 12.544 7.980 14.638 1.00 0.00 C ATOM 418 O PHE A 28 11.832 8.889 14.212 1.00 0.00 O ATOM 419 CB PHE A 28 13.189 6.258 12.942 1.00 0.00 C ATOM 420 CG PHE A 28 12.976 4.887 12.366 1.00 0.00 C ATOM 421 CD1 PHE A 28 11.833 4.598 11.638 1.00 0.00 C ATOM 422 CD2 PHE A 28 13.917 3.888 12.553 1.00 0.00 C ATOM 423 CE1 PHE A 28 11.633 3.337 11.106 1.00 0.00 C ATOM 424 CE2 PHE A 28 13.723 2.626 12.023 1.00 0.00 C ATOM 425 CZ PHE A 28 12.579 2.350 11.300 1.00 0.00 C ATOM 0 H PHE A 28 10.528 6.891 13.173 1.00 0.00 H new ATOM 0 HA PHE A 28 12.640 5.872 14.984 1.00 0.00 H new ATOM 0 HB2 PHE A 28 12.966 7.003 12.178 1.00 0.00 H new ATOM 0 HB3 PHE A 28 14.241 6.374 13.203 1.00 0.00 H new ATOM 0 HD1 PHE A 28 11.090 5.366 11.484 1.00 0.00 H new ATOM 0 HD2 PHE A 28 14.812 4.097 13.119 1.00 0.00 H new ATOM 0 HE1 PHE A 28 10.738 3.125 10.540 1.00 0.00 H new ATOM 0 HE2 PHE A 28 14.465 1.856 12.174 1.00 0.00 H new ATOM 0 HZ PHE A 28 12.425 1.364 10.887 1.00 0.00 H new ATOM 435 N SER A 29 13.527 8.179 15.511 1.00 0.00 N ATOM 436 CA SER A 29 13.830 9.507 16.032 1.00 0.00 C ATOM 437 C SER A 29 14.548 10.352 14.984 1.00 0.00 C ATOM 438 O SER A 29 14.280 11.546 14.842 1.00 0.00 O ATOM 439 CB SER A 29 14.689 9.400 17.293 1.00 0.00 C ATOM 440 OG SER A 29 14.044 8.620 18.285 1.00 0.00 O ATOM 0 H SER A 29 14.127 7.437 15.872 1.00 0.00 H new ATOM 0 HA SER A 29 12.888 9.995 16.283 1.00 0.00 H new ATOM 0 HB2 SER A 29 15.652 8.954 17.044 1.00 0.00 H new ATOM 0 HB3 SER A 29 14.891 10.397 17.685 1.00 0.00 H new ATOM 0 HG SER A 29 14.614 8.565 19.080 1.00 0.00 H new ATOM 446 N HIS A 30 15.461 9.723 14.251 1.00 0.00 N ATOM 447 CA HIS A 30 16.219 10.416 13.215 1.00 0.00 C ATOM 448 C HIS A 30 15.741 10.003 11.825 1.00 0.00 C ATOM 449 O HIS A 30 15.909 8.854 11.417 1.00 0.00 O ATOM 450 CB HIS A 30 17.712 10.121 13.362 1.00 0.00 C ATOM 451 CG HIS A 30 18.585 11.310 13.103 1.00 0.00 C ATOM 452 ND1 HIS A 30 19.668 11.277 12.250 1.00 0.00 N ATOM 453 CD2 HIS A 30 18.529 12.572 13.589 1.00 0.00 C ATOM 454 CE1 HIS A 30 20.242 12.467 12.224 1.00 0.00 C ATOM 455 NE2 HIS A 30 19.570 13.271 13.027 1.00 0.00 N ATOM 0 H HIS A 30 15.694 8.735 14.355 1.00 0.00 H new ATOM 0 HA HIS A 30 16.055 11.487 13.334 1.00 0.00 H new ATOM 0 HB2 HIS A 30 17.904 9.752 14.370 1.00 0.00 H new ATOM 0 HB3 HIS A 30 17.986 9.322 12.673 1.00 0.00 H new ATOM 0 HD2 HIS A 30 17.802 12.958 14.288 1.00 0.00 H new ATOM 0 HE1 HIS A 30 21.113 12.736 11.644 1.00 0.00 H new ATOM 0 HE2 HIS A 30 19.788 14.252 13.202 1.00 0.00 H new ATOM 463 N SER A 31 15.146 10.948 11.105 1.00 0.00 N ATOM 464 CA SER A 31 14.640 10.681 9.763 1.00 0.00 C ATOM 465 C SER A 31 15.612 9.804 8.980 1.00 0.00 C ATOM 466 O SER A 31 15.217 9.089 8.060 1.00 0.00 O ATOM 467 CB SER A 31 14.403 11.994 9.014 1.00 0.00 C ATOM 468 OG SER A 31 15.452 12.916 9.256 1.00 0.00 O ATOM 0 H SER A 31 15.002 11.905 11.428 1.00 0.00 H new ATOM 0 HA SER A 31 13.693 10.149 9.858 1.00 0.00 H new ATOM 0 HB2 SER A 31 14.327 11.798 7.945 1.00 0.00 H new ATOM 0 HB3 SER A 31 13.453 12.428 9.327 1.00 0.00 H new ATOM 0 HG SER A 31 15.278 13.746 8.765 1.00 0.00 H new ATOM 474 N SER A 32 16.887 9.865 9.354 1.00 0.00 N ATOM 475 CA SER A 32 17.918 9.080 8.685 1.00 0.00 C ATOM 476 C SER A 32 17.650 7.586 8.843 1.00 0.00 C ATOM 477 O SER A 32 17.508 6.863 7.857 1.00 0.00 O ATOM 478 CB SER A 32 19.297 9.425 9.249 1.00 0.00 C ATOM 479 OG SER A 32 19.777 10.646 8.712 1.00 0.00 O ATOM 0 H SER A 32 17.230 10.450 10.116 1.00 0.00 H new ATOM 0 HA SER A 32 17.896 9.325 7.623 1.00 0.00 H new ATOM 0 HB2 SER A 32 19.241 9.499 10.335 1.00 0.00 H new ATOM 0 HB3 SER A 32 19.998 8.623 9.020 1.00 0.00 H new ATOM 0 HG SER A 32 20.659 10.845 9.090 1.00 0.00 H new ATOM 485 N ASP A 33 17.583 7.132 10.089 1.00 0.00 N ATOM 486 CA ASP A 33 17.332 5.725 10.377 1.00 0.00 C ATOM 487 C ASP A 33 16.212 5.181 9.496 1.00 0.00 C ATOM 488 O ASP A 33 16.399 4.205 8.768 1.00 0.00 O ATOM 489 CB ASP A 33 16.972 5.541 11.853 1.00 0.00 C ATOM 490 CG ASP A 33 18.104 5.940 12.779 1.00 0.00 C ATOM 491 OD1 ASP A 33 18.896 6.828 12.400 1.00 0.00 O ATOM 492 OD2 ASP A 33 18.197 5.365 13.883 1.00 0.00 O ATOM 0 H ASP A 33 17.699 7.718 10.916 1.00 0.00 H new ATOM 0 HA ASP A 33 18.243 5.167 10.161 1.00 0.00 H new ATOM 0 HB2 ASP A 33 16.089 6.136 12.086 1.00 0.00 H new ATOM 0 HB3 ASP A 33 16.710 4.498 12.033 1.00 0.00 H new ATOM 497 N LEU A 34 15.048 5.817 9.568 1.00 0.00 N ATOM 498 CA LEU A 34 13.897 5.397 8.777 1.00 0.00 C ATOM 499 C LEU A 34 14.300 5.121 7.332 1.00 0.00 C ATOM 500 O LEU A 34 14.162 4.000 6.842 1.00 0.00 O ATOM 501 CB LEU A 34 12.806 6.469 8.819 1.00 0.00 C ATOM 502 CG LEU A 34 11.767 6.412 7.698 1.00 0.00 C ATOM 503 CD1 LEU A 34 10.964 5.123 7.779 1.00 0.00 C ATOM 504 CD2 LEU A 34 10.845 7.621 7.765 1.00 0.00 C ATOM 0 H LEU A 34 14.876 6.625 10.166 1.00 0.00 H new ATOM 0 HA LEU A 34 13.508 4.475 9.208 1.00 0.00 H new ATOM 0 HB2 LEU A 34 12.286 6.393 9.774 1.00 0.00 H new ATOM 0 HB3 LEU A 34 13.285 7.448 8.794 1.00 0.00 H new ATOM 0 HG LEU A 34 12.290 6.430 6.742 1.00 0.00 H new ATOM 0 HD11 LEU A 34 10.230 5.100 6.974 1.00 0.00 H new ATOM 0 HD12 LEU A 34 11.635 4.270 7.682 1.00 0.00 H new ATOM 0 HD13 LEU A 34 10.451 5.074 8.739 1.00 0.00 H new ATOM 0 HD21 LEU A 34 10.112 7.565 6.960 1.00 0.00 H new ATOM 0 HD22 LEU A 34 10.330 7.633 8.725 1.00 0.00 H new ATOM 0 HD23 LEU A 34 11.432 8.533 7.657 1.00 0.00 H new ATOM 516 N SER A 35 14.800 6.150 6.656 1.00 0.00 N ATOM 517 CA SER A 35 15.222 6.019 5.266 1.00 0.00 C ATOM 518 C SER A 35 15.928 4.686 5.036 1.00 0.00 C ATOM 519 O SER A 35 15.620 3.962 4.089 1.00 0.00 O ATOM 520 CB SER A 35 16.150 7.173 4.882 1.00 0.00 C ATOM 521 OG SER A 35 16.761 6.939 3.625 1.00 0.00 O ATOM 0 H SER A 35 14.923 7.084 7.048 1.00 0.00 H new ATOM 0 HA SER A 35 14.332 6.053 4.637 1.00 0.00 H new ATOM 0 HB2 SER A 35 15.583 8.103 4.847 1.00 0.00 H new ATOM 0 HB3 SER A 35 16.918 7.296 5.646 1.00 0.00 H new ATOM 0 HG SER A 35 17.348 7.691 3.401 1.00 0.00 H new ATOM 527 N LYS A 36 16.877 4.368 5.910 1.00 0.00 N ATOM 528 CA LYS A 36 17.628 3.122 5.805 1.00 0.00 C ATOM 529 C LYS A 36 16.718 1.918 6.030 1.00 0.00 C ATOM 530 O LYS A 36 16.732 0.963 5.253 1.00 0.00 O ATOM 531 CB LYS A 36 18.773 3.106 6.820 1.00 0.00 C ATOM 532 CG LYS A 36 19.761 4.245 6.639 1.00 0.00 C ATOM 533 CD LYS A 36 21.046 3.996 7.412 1.00 0.00 C ATOM 534 CE LYS A 36 21.965 5.207 7.369 1.00 0.00 C ATOM 535 NZ LYS A 36 22.925 5.216 8.508 1.00 0.00 N ATOM 0 H LYS A 36 17.145 4.956 6.699 1.00 0.00 H new ATOM 0 HA LYS A 36 18.042 3.060 4.799 1.00 0.00 H new ATOM 0 HB2 LYS A 36 18.356 3.154 7.826 1.00 0.00 H new ATOM 0 HB3 LYS A 36 19.305 2.158 6.740 1.00 0.00 H new ATOM 0 HG2 LYS A 36 19.990 4.365 5.580 1.00 0.00 H new ATOM 0 HG3 LYS A 36 19.308 5.178 6.975 1.00 0.00 H new ATOM 0 HD2 LYS A 36 20.808 3.755 8.448 1.00 0.00 H new ATOM 0 HD3 LYS A 36 21.562 3.131 6.994 1.00 0.00 H new ATOM 0 HE2 LYS A 36 22.517 5.211 6.429 1.00 0.00 H new ATOM 0 HE3 LYS A 36 21.367 6.118 7.391 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 23.533 6.057 8.443 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 22.399 5.238 9.405 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 23.514 4.359 8.473 1.00 0.00 H new ATOM 549 N HIS A 37 15.927 1.971 7.098 1.00 0.00 N ATOM 550 CA HIS A 37 15.009 0.886 7.423 1.00 0.00 C ATOM 551 C HIS A 37 14.122 0.548 6.229 1.00 0.00 C ATOM 552 O HIS A 37 14.065 -0.602 5.792 1.00 0.00 O ATOM 553 CB HIS A 37 14.144 1.265 8.625 1.00 0.00 C ATOM 554 CG HIS A 37 12.835 0.537 8.675 1.00 0.00 C ATOM 555 ND1 HIS A 37 12.677 -0.684 9.294 1.00 0.00 N ATOM 556 CD2 HIS A 37 11.620 0.867 8.179 1.00 0.00 C ATOM 557 CE1 HIS A 37 11.420 -1.076 9.175 1.00 0.00 C ATOM 558 NE2 HIS A 37 10.758 -0.152 8.503 1.00 0.00 N ATOM 0 H HIS A 37 15.904 2.753 7.752 1.00 0.00 H new ATOM 0 HA HIS A 37 15.601 0.006 7.674 1.00 0.00 H new ATOM 0 HB2 HIS A 37 14.699 1.061 9.541 1.00 0.00 H new ATOM 0 HB3 HIS A 37 13.953 2.338 8.601 1.00 0.00 H new ATOM 0 HD1 HIS A 37 13.414 -1.204 9.770 1.00 0.00 H new ATOM 0 HD2 HIS A 37 11.374 1.764 7.631 1.00 0.00 H new ATOM 0 HE1 HIS A 37 11.005 -1.995 9.562 1.00 0.00 H new ATOM 566 N ARG A 38 13.431 1.556 5.707 1.00 0.00 N ATOM 567 CA ARG A 38 12.545 1.365 4.565 1.00 0.00 C ATOM 568 C ARG A 38 13.135 0.358 3.582 1.00 0.00 C ATOM 569 O ARG A 38 12.406 -0.393 2.934 1.00 0.00 O ATOM 570 CB ARG A 38 12.295 2.698 3.858 1.00 0.00 C ATOM 571 CG ARG A 38 12.032 3.853 4.810 1.00 0.00 C ATOM 572 CD ARG A 38 11.056 4.855 4.214 1.00 0.00 C ATOM 573 NE ARG A 38 11.334 6.219 4.656 1.00 0.00 N ATOM 574 CZ ARG A 38 12.196 7.027 4.049 1.00 0.00 C ATOM 575 NH1 ARG A 38 12.860 6.610 2.980 1.00 0.00 N ATOM 576 NH2 ARG A 38 12.395 8.255 4.511 1.00 0.00 N ATOM 0 H ARG A 38 13.468 2.513 6.057 1.00 0.00 H new ATOM 0 HA ARG A 38 11.597 0.974 4.934 1.00 0.00 H new ATOM 0 HB2 ARG A 38 13.159 2.939 3.239 1.00 0.00 H new ATOM 0 HB3 ARG A 38 11.442 2.590 3.188 1.00 0.00 H new ATOM 0 HG2 ARG A 38 11.633 3.469 5.749 1.00 0.00 H new ATOM 0 HG3 ARG A 38 12.971 4.354 5.045 1.00 0.00 H new ATOM 0 HD2 ARG A 38 11.108 4.809 3.126 1.00 0.00 H new ATOM 0 HD3 ARG A 38 10.039 4.583 4.496 1.00 0.00 H new ATOM 0 HE ARG A 38 10.839 6.570 5.476 1.00 0.00 H new ATOM 0 HH11 ARG A 38 12.709 5.667 2.622 1.00 0.00 H new ATOM 0 HH12 ARG A 38 13.521 7.232 2.516 1.00 0.00 H new ATOM 0 HH21 ARG A 38 11.886 8.579 5.333 1.00 0.00 H new ATOM 0 HH22 ARG A 38 13.057 8.875 4.044 1.00 0.00 H new ATOM 590 N ARG A 39 14.460 0.349 3.476 1.00 0.00 N ATOM 591 CA ARG A 39 15.148 -0.564 2.571 1.00 0.00 C ATOM 592 C ARG A 39 14.637 -1.991 2.745 1.00 0.00 C ATOM 593 O ARG A 39 14.292 -2.663 1.772 1.00 0.00 O ATOM 594 CB ARG A 39 16.657 -0.518 2.816 1.00 0.00 C ATOM 595 CG ARG A 39 17.292 0.817 2.462 1.00 0.00 C ATOM 596 CD ARG A 39 18.809 0.752 2.542 1.00 0.00 C ATOM 597 NE ARG A 39 19.349 -0.375 1.786 1.00 0.00 N ATOM 598 CZ ARG A 39 20.535 -0.922 2.030 1.00 0.00 C ATOM 599 NH1 ARG A 39 21.300 -0.449 3.004 1.00 0.00 N ATOM 600 NH2 ARG A 39 20.958 -1.945 1.298 1.00 0.00 N ATOM 0 H ARG A 39 15.078 0.964 4.006 1.00 0.00 H new ATOM 0 HA ARG A 39 14.943 -0.245 1.549 1.00 0.00 H new ATOM 0 HB2 ARG A 39 16.853 -0.737 3.866 1.00 0.00 H new ATOM 0 HB3 ARG A 39 17.135 -1.304 2.232 1.00 0.00 H new ATOM 0 HG2 ARG A 39 16.992 1.108 1.455 1.00 0.00 H new ATOM 0 HG3 ARG A 39 16.924 1.587 3.140 1.00 0.00 H new ATOM 0 HD2 ARG A 39 19.232 1.681 2.160 1.00 0.00 H new ATOM 0 HD3 ARG A 39 19.114 0.668 3.585 1.00 0.00 H new ATOM 0 HE ARG A 39 18.785 -0.763 1.030 1.00 0.00 H new ATOM 0 HH11 ARG A 39 20.979 0.337 3.569 1.00 0.00 H new ATOM 0 HH12 ARG A 39 22.210 -0.871 3.189 1.00 0.00 H new ATOM 0 HH21 ARG A 39 20.373 -2.312 0.548 1.00 0.00 H new ATOM 0 HH22 ARG A 39 21.869 -2.364 1.486 1.00 0.00 H new ATOM 614 N THR A 40 14.590 -2.449 3.993 1.00 0.00 N ATOM 615 CA THR A 40 14.123 -3.796 4.295 1.00 0.00 C ATOM 616 C THR A 40 12.871 -4.136 3.495 1.00 0.00 C ATOM 617 O THR A 40 12.570 -5.307 3.262 1.00 0.00 O ATOM 618 CB THR A 40 13.820 -3.962 5.796 1.00 0.00 C ATOM 619 OG1 THR A 40 13.426 -5.311 6.071 1.00 0.00 O ATOM 620 CG2 THR A 40 12.719 -3.007 6.235 1.00 0.00 C ATOM 0 H THR A 40 14.870 -1.906 4.810 1.00 0.00 H new ATOM 0 HA THR A 40 14.926 -4.479 4.016 1.00 0.00 H new ATOM 0 HB THR A 40 14.726 -3.728 6.355 1.00 0.00 H new ATOM 0 HG1 THR A 40 13.237 -5.408 7.028 1.00 0.00 H new ATOM 0 HG21 THR A 40 12.522 -3.143 7.299 1.00 0.00 H new ATOM 0 HG22 THR A 40 13.034 -1.980 6.052 1.00 0.00 H new ATOM 0 HG23 THR A 40 11.811 -3.214 5.669 1.00 0.00 H new ATOM 628 N HIS A 41 12.143 -3.105 3.077 1.00 0.00 N ATOM 629 CA HIS A 41 10.923 -3.296 2.301 1.00 0.00 C ATOM 630 C HIS A 41 11.239 -3.426 0.814 1.00 0.00 C ATOM 631 O HIS A 41 11.250 -2.436 0.081 1.00 0.00 O ATOM 632 CB HIS A 41 9.960 -2.130 2.530 1.00 0.00 C ATOM 633 CG HIS A 41 9.490 -2.011 3.947 1.00 0.00 C ATOM 634 ND1 HIS A 41 9.057 -3.089 4.689 1.00 0.00 N ATOM 635 CD2 HIS A 41 9.388 -0.932 4.758 1.00 0.00 C ATOM 636 CE1 HIS A 41 8.707 -2.679 5.895 1.00 0.00 C ATOM 637 NE2 HIS A 41 8.898 -1.374 5.963 1.00 0.00 N ATOM 0 H HIS A 41 12.377 -2.130 3.263 1.00 0.00 H new ATOM 0 HA HIS A 41 10.450 -4.219 2.636 1.00 0.00 H new ATOM 0 HB2 HIS A 41 10.451 -1.201 2.240 1.00 0.00 H new ATOM 0 HB3 HIS A 41 9.095 -2.250 1.878 1.00 0.00 H new ATOM 0 HD1 HIS A 41 9.014 -4.053 4.358 1.00 0.00 H new ATOM 0 HD2 HIS A 41 9.644 0.086 4.505 1.00 0.00 H new ATOM 0 HE1 HIS A 41 8.329 -3.305 6.690 1.00 0.00 H new ATOM 703 N PRO A 46 7.318 -0.157 -3.575 1.00 0.00 N ATOM 704 CA PRO A 46 7.421 0.355 -2.206 1.00 0.00 C ATOM 705 C PRO A 46 6.293 1.322 -1.862 1.00 0.00 C ATOM 706 O PRO A 46 6.247 1.871 -0.761 1.00 0.00 O ATOM 707 CB PRO A 46 8.768 1.081 -2.199 1.00 0.00 C ATOM 708 CG PRO A 46 9.000 1.462 -3.621 1.00 0.00 C ATOM 709 CD PRO A 46 8.380 0.371 -4.448 1.00 0.00 C ATOM 0 HA PRO A 46 7.347 -0.442 -1.466 1.00 0.00 H new ATOM 0 HB2 PRO A 46 8.741 1.959 -1.553 1.00 0.00 H new ATOM 0 HB3 PRO A 46 9.564 0.436 -1.827 1.00 0.00 H new ATOM 0 HG2 PRO A 46 8.546 2.427 -3.845 1.00 0.00 H new ATOM 0 HG3 PRO A 46 10.066 1.554 -3.832 1.00 0.00 H new ATOM 0 HD2 PRO A 46 7.976 0.757 -5.384 1.00 0.00 H new ATOM 0 HD3 PRO A 46 9.107 -0.399 -4.708 1.00 0.00 H new ATOM 717 N TYR A 47 5.386 1.526 -2.811 1.00 0.00 N ATOM 718 CA TYR A 47 4.259 2.429 -2.609 1.00 0.00 C ATOM 719 C TYR A 47 2.981 1.847 -3.205 1.00 0.00 C ATOM 720 O TYR A 47 2.977 1.349 -4.331 1.00 0.00 O ATOM 721 CB TYR A 47 4.552 3.793 -3.235 1.00 0.00 C ATOM 722 CG TYR A 47 5.893 4.367 -2.837 1.00 0.00 C ATOM 723 CD1 TYR A 47 6.049 5.053 -1.638 1.00 0.00 C ATOM 724 CD2 TYR A 47 7.004 4.222 -3.658 1.00 0.00 C ATOM 725 CE1 TYR A 47 7.272 5.579 -1.271 1.00 0.00 C ATOM 726 CE2 TYR A 47 8.232 4.744 -3.298 1.00 0.00 C ATOM 727 CZ TYR A 47 8.360 5.422 -2.103 1.00 0.00 C ATOM 728 OH TYR A 47 9.581 5.944 -1.740 1.00 0.00 O ATOM 0 H TYR A 47 5.409 1.078 -3.727 1.00 0.00 H new ATOM 0 HA TYR A 47 4.114 2.553 -1.536 1.00 0.00 H new ATOM 0 HB2 TYR A 47 4.513 3.701 -4.320 1.00 0.00 H new ATOM 0 HB3 TYR A 47 3.767 4.492 -2.946 1.00 0.00 H new ATOM 0 HD1 TYR A 47 5.200 5.177 -0.983 1.00 0.00 H new ATOM 0 HD2 TYR A 47 6.907 3.692 -4.594 1.00 0.00 H new ATOM 0 HE1 TYR A 47 7.376 6.111 -0.337 1.00 0.00 H new ATOM 0 HE2 TYR A 47 9.086 4.622 -3.948 1.00 0.00 H new ATOM 0 HH TYR A 47 10.242 5.745 -2.436 1.00 0.00 H new ATOM 738 N LYS A 48 1.895 1.914 -2.442 1.00 0.00 N ATOM 739 CA LYS A 48 0.609 1.397 -2.892 1.00 0.00 C ATOM 740 C LYS A 48 -0.527 1.931 -2.025 1.00 0.00 C ATOM 741 O LYS A 48 -0.354 2.154 -0.827 1.00 0.00 O ATOM 742 CB LYS A 48 0.612 -0.133 -2.861 1.00 0.00 C ATOM 743 CG LYS A 48 -0.749 -0.750 -3.131 1.00 0.00 C ATOM 744 CD LYS A 48 -0.676 -2.267 -3.171 1.00 0.00 C ATOM 745 CE LYS A 48 -1.955 -2.872 -3.729 1.00 0.00 C ATOM 746 NZ LYS A 48 -1.869 -4.355 -3.831 1.00 0.00 N ATOM 0 H LYS A 48 1.881 2.322 -1.507 1.00 0.00 H new ATOM 0 HA LYS A 48 0.449 1.734 -3.916 1.00 0.00 H new ATOM 0 HB2 LYS A 48 1.322 -0.502 -3.602 1.00 0.00 H new ATOM 0 HB3 LYS A 48 0.966 -0.467 -1.886 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -1.450 -0.439 -2.357 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -1.136 -0.378 -4.080 1.00 0.00 H new ATOM 0 HD2 LYS A 48 0.171 -2.576 -3.784 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -0.499 -2.650 -2.166 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -2.794 -2.600 -3.089 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -2.156 -2.451 -4.714 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -2.760 -4.729 -4.215 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -1.084 -4.615 -4.462 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -1.703 -4.759 -2.887 1.00 0.00 H new ATOM 760 N CYS A 49 -1.688 2.133 -2.638 1.00 0.00 N ATOM 761 CA CYS A 49 -2.853 2.640 -1.923 1.00 0.00 C ATOM 762 C CYS A 49 -3.827 1.511 -1.600 1.00 0.00 C ATOM 763 O CYS A 49 -4.200 0.730 -2.476 1.00 0.00 O ATOM 764 CB CYS A 49 -3.558 3.716 -2.751 1.00 0.00 C ATOM 765 SG CYS A 49 -5.123 4.305 -2.028 1.00 0.00 S ATOM 0 H CYS A 49 -1.847 1.953 -3.629 1.00 0.00 H new ATOM 0 HA CYS A 49 -2.510 3.079 -0.986 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -2.885 4.564 -2.873 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -3.757 3.321 -3.747 1.00 0.00 H new ATOM 0 HG CYS A 49 -5.168 5.603 -2.090 1.00 0.00 H new ATOM 770 N ASP A 50 -4.235 1.432 -0.338 1.00 0.00 N ATOM 771 CA ASP A 50 -5.167 0.399 0.100 1.00 0.00 C ATOM 772 C ASP A 50 -6.597 0.756 -0.293 1.00 0.00 C ATOM 773 O ASP A 50 -7.364 -0.104 -0.727 1.00 0.00 O ATOM 774 CB ASP A 50 -5.074 0.209 1.615 1.00 0.00 C ATOM 775 CG ASP A 50 -3.925 -0.695 2.015 1.00 0.00 C ATOM 776 OD1 ASP A 50 -2.787 -0.194 2.125 1.00 0.00 O ATOM 777 OD2 ASP A 50 -4.163 -1.905 2.217 1.00 0.00 O ATOM 0 H ASP A 50 -3.935 2.070 0.399 1.00 0.00 H new ATOM 0 HA ASP A 50 -4.896 -0.534 -0.393 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -4.952 1.181 2.093 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -6.009 -0.212 1.984 1.00 0.00 H new ATOM 782 N GLU A 51 -6.949 2.028 -0.136 1.00 0.00 N ATOM 783 CA GLU A 51 -8.288 2.497 -0.474 1.00 0.00 C ATOM 784 C GLU A 51 -8.721 1.971 -1.840 1.00 0.00 C ATOM 785 O GLU A 51 -9.732 1.280 -1.960 1.00 0.00 O ATOM 786 CB GLU A 51 -8.335 4.026 -0.465 1.00 0.00 C ATOM 787 CG GLU A 51 -8.092 4.635 0.906 1.00 0.00 C ATOM 788 CD GLU A 51 -9.337 4.639 1.772 1.00 0.00 C ATOM 789 OE1 GLU A 51 -10.437 4.870 1.227 1.00 0.00 O ATOM 790 OE2 GLU A 51 -9.212 4.411 2.993 1.00 0.00 O ATOM 0 H GLU A 51 -6.326 2.752 0.223 1.00 0.00 H new ATOM 0 HA GLU A 51 -8.979 2.116 0.278 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -7.588 4.408 -1.160 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -9.308 4.353 -0.831 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -7.304 4.078 1.412 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -7.734 5.657 0.787 1.00 0.00 H new ATOM 797 N CYS A 52 -7.947 2.305 -2.867 1.00 0.00 N ATOM 798 CA CYS A 52 -8.248 1.870 -4.225 1.00 0.00 C ATOM 799 C CYS A 52 -7.573 0.536 -4.531 1.00 0.00 C ATOM 800 O CYS A 52 -8.199 -0.381 -5.062 1.00 0.00 O ATOM 801 CB CYS A 52 -7.795 2.926 -5.235 1.00 0.00 C ATOM 802 SG CYS A 52 -6.021 3.331 -5.141 1.00 0.00 S ATOM 0 H CYS A 52 -7.106 2.876 -2.784 1.00 0.00 H new ATOM 0 HA CYS A 52 -9.327 1.739 -4.306 1.00 0.00 H new ATOM 0 HB2 CYS A 52 -8.024 2.573 -6.241 1.00 0.00 H new ATOM 0 HB3 CYS A 52 -8.374 3.836 -5.077 1.00 0.00 H new ATOM 0 HG CYS A 52 -5.741 3.780 -3.954 1.00 0.00 H new ATOM 807 N GLY A 53 -6.292 0.435 -4.191 1.00 0.00 N ATOM 808 CA GLY A 53 -5.553 -0.790 -4.436 1.00 0.00 C ATOM 809 C GLY A 53 -4.625 -0.678 -5.630 1.00 0.00 C ATOM 810 O GLY A 53 -4.513 -1.608 -6.428 1.00 0.00 O ATOM 0 H GLY A 53 -5.752 1.180 -3.750 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -4.971 -1.043 -3.550 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -6.255 -1.608 -4.601 1.00 0.00 H new ATOM 814 N LYS A 54 -3.959 0.465 -5.754 1.00 0.00 N ATOM 815 CA LYS A 54 -3.036 0.697 -6.859 1.00 0.00 C ATOM 816 C LYS A 54 -1.608 0.859 -6.350 1.00 0.00 C ATOM 817 O LYS A 54 -1.379 1.444 -5.291 1.00 0.00 O ATOM 818 CB LYS A 54 -3.453 1.941 -7.646 1.00 0.00 C ATOM 819 CG LYS A 54 -2.689 2.123 -8.946 1.00 0.00 C ATOM 820 CD LYS A 54 -3.156 3.357 -9.700 1.00 0.00 C ATOM 821 CE LYS A 54 -4.339 3.044 -10.603 1.00 0.00 C ATOM 822 NZ LYS A 54 -4.831 4.257 -11.313 1.00 0.00 N ATOM 0 H LYS A 54 -4.041 1.246 -5.103 1.00 0.00 H new ATOM 0 HA LYS A 54 -3.072 -0.171 -7.518 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -4.519 1.881 -7.866 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -3.306 2.822 -7.021 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -1.623 2.207 -8.734 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -2.821 1.241 -9.573 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -3.435 4.135 -8.989 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -2.335 3.752 -10.298 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -4.049 2.289 -11.333 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -5.147 2.618 -10.008 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -5.637 4.002 -11.918 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -5.132 4.969 -10.617 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -4.068 4.649 -11.901 1.00 0.00 H new ATOM 836 N ALA A 55 -0.650 0.339 -7.111 1.00 0.00 N ATOM 837 CA ALA A 55 0.756 0.429 -6.737 1.00 0.00 C ATOM 838 C ALA A 55 1.497 1.423 -7.626 1.00 0.00 C ATOM 839 O ALA A 55 1.199 1.550 -8.814 1.00 0.00 O ATOM 840 CB ALA A 55 1.412 -0.942 -6.814 1.00 0.00 C ATOM 0 H ALA A 55 -0.822 -0.149 -7.990 1.00 0.00 H new ATOM 0 HA ALA A 55 0.811 0.788 -5.709 1.00 0.00 H new ATOM 0 HB1 ALA A 55 2.462 -0.859 -6.532 1.00 0.00 H new ATOM 0 HB2 ALA A 55 0.906 -1.626 -6.133 1.00 0.00 H new ATOM 0 HB3 ALA A 55 1.339 -1.324 -7.832 1.00 0.00 H new ATOM 846 N PHE A 56 2.462 2.125 -7.043 1.00 0.00 N ATOM 847 CA PHE A 56 3.245 3.109 -7.783 1.00 0.00 C ATOM 848 C PHE A 56 4.735 2.940 -7.503 1.00 0.00 C ATOM 849 O PHE A 56 5.134 2.607 -6.386 1.00 0.00 O ATOM 850 CB PHE A 56 2.802 4.526 -7.413 1.00 0.00 C ATOM 851 CG PHE A 56 1.311 4.695 -7.363 1.00 0.00 C ATOM 852 CD1 PHE A 56 0.585 4.243 -6.272 1.00 0.00 C ATOM 853 CD2 PHE A 56 0.634 5.305 -8.406 1.00 0.00 C ATOM 854 CE1 PHE A 56 -0.787 4.396 -6.224 1.00 0.00 C ATOM 855 CE2 PHE A 56 -0.739 5.462 -8.363 1.00 0.00 C ATOM 856 CZ PHE A 56 -1.450 5.007 -7.270 1.00 0.00 C ATOM 0 H PHE A 56 2.721 2.032 -6.061 1.00 0.00 H new ATOM 0 HA PHE A 56 3.073 2.948 -8.847 1.00 0.00 H new ATOM 0 HB2 PHE A 56 3.222 4.787 -6.442 1.00 0.00 H new ATOM 0 HB3 PHE A 56 3.215 5.228 -8.138 1.00 0.00 H new ATOM 0 HD1 PHE A 56 1.098 3.766 -5.450 1.00 0.00 H new ATOM 0 HD2 PHE A 56 1.185 5.662 -9.263 1.00 0.00 H new ATOM 0 HE1 PHE A 56 -1.341 4.038 -5.369 1.00 0.00 H new ATOM 0 HE2 PHE A 56 -1.255 5.940 -9.183 1.00 0.00 H new ATOM 0 HZ PHE A 56 -2.522 5.129 -7.233 1.00 0.00 H new ATOM 866 N ILE A 57 5.553 3.171 -8.525 1.00 0.00 N ATOM 867 CA ILE A 57 6.999 3.045 -8.389 1.00 0.00 C ATOM 868 C ILE A 57 7.570 4.170 -7.532 1.00 0.00 C ATOM 869 O ILE A 57 8.131 3.925 -6.465 1.00 0.00 O ATOM 870 CB ILE A 57 7.696 3.056 -9.762 1.00 0.00 C ATOM 871 CG1 ILE A 57 7.215 1.877 -10.611 1.00 0.00 C ATOM 872 CG2 ILE A 57 9.207 3.010 -9.589 1.00 0.00 C ATOM 873 CD1 ILE A 57 7.661 1.951 -12.055 1.00 0.00 C ATOM 0 H ILE A 57 5.239 3.446 -9.456 1.00 0.00 H new ATOM 0 HA ILE A 57 7.189 2.088 -7.902 1.00 0.00 H new ATOM 0 HB ILE A 57 7.437 3.981 -10.278 1.00 0.00 H new ATOM 0 HG12 ILE A 57 7.583 0.950 -10.172 1.00 0.00 H new ATOM 0 HG13 ILE A 57 6.126 1.835 -10.577 1.00 0.00 H new ATOM 0 HG21 ILE A 57 9.686 3.018 -10.568 1.00 0.00 H new ATOM 0 HG22 ILE A 57 9.534 3.879 -9.018 1.00 0.00 H new ATOM 0 HG23 ILE A 57 9.485 2.100 -9.057 1.00 0.00 H new ATOM 0 HD11 ILE A 57 7.284 1.084 -12.597 1.00 0.00 H new ATOM 0 HD12 ILE A 57 7.270 2.861 -12.510 1.00 0.00 H new ATOM 0 HD13 ILE A 57 8.750 1.962 -12.099 1.00 0.00 H new ATOM 885 N GLN A 58 7.422 5.402 -8.008 1.00 0.00 N ATOM 886 CA GLN A 58 7.923 6.565 -7.284 1.00 0.00 C ATOM 887 C GLN A 58 6.911 7.038 -6.246 1.00 0.00 C ATOM 888 O GLN A 58 5.704 7.022 -6.490 1.00 0.00 O ATOM 889 CB GLN A 58 8.241 7.700 -8.259 1.00 0.00 C ATOM 890 CG GLN A 58 9.513 7.477 -9.060 1.00 0.00 C ATOM 891 CD GLN A 58 10.755 7.463 -8.191 1.00 0.00 C ATOM 892 OE1 GLN A 58 11.054 6.468 -7.530 1.00 0.00 O ATOM 893 NE2 GLN A 58 11.488 8.571 -8.187 1.00 0.00 N ATOM 0 H GLN A 58 6.960 5.621 -8.891 1.00 0.00 H new ATOM 0 HA GLN A 58 8.837 6.274 -6.766 1.00 0.00 H new ATOM 0 HB2 GLN A 58 7.405 7.821 -8.948 1.00 0.00 H new ATOM 0 HB3 GLN A 58 8.332 8.632 -7.701 1.00 0.00 H new ATOM 0 HG2 GLN A 58 9.439 6.531 -9.596 1.00 0.00 H new ATOM 0 HG3 GLN A 58 9.608 8.262 -9.810 1.00 0.00 H new ATOM 0 HE21 GLN A 58 11.204 9.373 -8.750 1.00 0.00 H new ATOM 0 HE22 GLN A 58 12.335 8.620 -7.621 1.00 0.00 H new ATOM 902 N ARG A 59 7.411 7.457 -5.088 1.00 0.00 N ATOM 903 CA ARG A 59 6.549 7.933 -4.012 1.00 0.00 C ATOM 904 C ARG A 59 5.615 9.032 -4.509 1.00 0.00 C ATOM 905 O ARG A 59 4.405 8.977 -4.293 1.00 0.00 O ATOM 906 CB ARG A 59 7.393 8.454 -2.847 1.00 0.00 C ATOM 907 CG ARG A 59 6.633 8.537 -1.534 1.00 0.00 C ATOM 908 CD ARG A 59 5.677 9.719 -1.516 1.00 0.00 C ATOM 909 NE ARG A 59 5.113 9.948 -0.189 1.00 0.00 N ATOM 910 CZ ARG A 59 5.733 10.634 0.765 1.00 0.00 C ATOM 911 NH1 ARG A 59 6.930 11.157 0.538 1.00 0.00 N ATOM 912 NH2 ARG A 59 5.155 10.799 1.947 1.00 0.00 N ATOM 0 H ARG A 59 8.407 7.477 -4.871 1.00 0.00 H new ATOM 0 HA ARG A 59 5.944 7.095 -3.667 1.00 0.00 H new ATOM 0 HB2 ARG A 59 8.257 7.803 -2.716 1.00 0.00 H new ATOM 0 HB3 ARG A 59 7.774 9.443 -3.100 1.00 0.00 H new ATOM 0 HG2 ARG A 59 6.075 7.614 -1.377 1.00 0.00 H new ATOM 0 HG3 ARG A 59 7.339 8.627 -0.709 1.00 0.00 H new ATOM 0 HD2 ARG A 59 6.203 10.615 -1.846 1.00 0.00 H new ATOM 0 HD3 ARG A 59 4.870 9.543 -2.227 1.00 0.00 H new ATOM 0 HE ARG A 59 4.192 9.560 0.017 1.00 0.00 H new ATOM 0 HH11 ARG A 59 7.377 11.033 -0.371 1.00 0.00 H new ATOM 0 HH12 ARG A 59 7.404 11.683 1.272 1.00 0.00 H new ATOM 0 HH21 ARG A 59 4.234 10.399 2.124 1.00 0.00 H new ATOM 0 HH22 ARG A 59 5.632 11.326 2.679 1.00 0.00 H new ATOM 926 N SER A 60 6.186 10.030 -5.176 1.00 0.00 N ATOM 927 CA SER A 60 5.406 11.145 -5.700 1.00 0.00 C ATOM 928 C SER A 60 4.112 10.649 -6.340 1.00 0.00 C ATOM 929 O SER A 60 3.026 11.142 -6.035 1.00 0.00 O ATOM 930 CB SER A 60 6.225 11.932 -6.724 1.00 0.00 C ATOM 931 OG SER A 60 6.572 11.120 -7.833 1.00 0.00 O ATOM 0 H SER A 60 7.186 10.089 -5.366 1.00 0.00 H new ATOM 0 HA SER A 60 5.152 11.801 -4.868 1.00 0.00 H new ATOM 0 HB2 SER A 60 5.653 12.795 -7.066 1.00 0.00 H new ATOM 0 HB3 SER A 60 7.130 12.316 -6.253 1.00 0.00 H new ATOM 0 HG SER A 60 7.094 11.647 -8.474 1.00 0.00 H new ATOM 937 N HIS A 61 4.238 9.669 -7.230 1.00 0.00 N ATOM 938 CA HIS A 61 3.079 9.105 -7.914 1.00 0.00 C ATOM 939 C HIS A 61 1.905 8.946 -6.952 1.00 0.00 C ATOM 940 O HIS A 61 0.754 9.188 -7.317 1.00 0.00 O ATOM 941 CB HIS A 61 3.434 7.752 -8.531 1.00 0.00 C ATOM 942 CG HIS A 61 4.486 7.836 -9.594 1.00 0.00 C ATOM 943 ND1 HIS A 61 5.432 8.775 -9.831 1.00 0.00 N flip ATOM 944 CD2 HIS A 61 4.646 6.877 -10.572 1.00 0.00 C flip ATOM 945 CE1 HIS A 61 6.141 8.369 -10.935 1.00 0.00 C flip ATOM 946 NE2 HIS A 61 5.647 7.221 -11.363 1.00 0.00 N flip ATOM 0 H HIS A 61 5.129 9.250 -7.494 1.00 0.00 H new ATOM 0 HA HIS A 61 2.786 9.792 -8.707 1.00 0.00 H new ATOM 0 HB2 HIS A 61 3.778 7.082 -7.743 1.00 0.00 H new ATOM 0 HB3 HIS A 61 2.534 7.309 -8.956 1.00 0.00 H new ATOM 0 HD2 HIS A 61 4.047 5.984 -10.675 1.00 0.00 H new ATOM 0 HE1 HIS A 61 6.968 8.902 -11.381 1.00 0.00 H new ATOM 0 HE2 HIS A 61 5.981 6.690 -12.167 1.00 0.00 H new ATOM 954 N LEU A 62 2.204 8.538 -5.724 1.00 0.00 N ATOM 955 CA LEU A 62 1.173 8.346 -4.710 1.00 0.00 C ATOM 956 C LEU A 62 0.742 9.681 -4.112 1.00 0.00 C ATOM 957 O LEU A 62 -0.445 9.917 -3.886 1.00 0.00 O ATOM 958 CB LEU A 62 1.683 7.420 -3.604 1.00 0.00 C ATOM 959 CG LEU A 62 0.626 6.878 -2.641 1.00 0.00 C ATOM 960 CD1 LEU A 62 -0.295 5.901 -3.355 1.00 0.00 C ATOM 961 CD2 LEU A 62 1.288 6.213 -1.443 1.00 0.00 C ATOM 0 H LEU A 62 3.151 8.334 -5.406 1.00 0.00 H new ATOM 0 HA LEU A 62 0.308 7.887 -5.189 1.00 0.00 H new ATOM 0 HB2 LEU A 62 2.188 6.574 -4.070 1.00 0.00 H new ATOM 0 HB3 LEU A 62 2.432 7.959 -3.024 1.00 0.00 H new ATOM 0 HG LEU A 62 0.026 7.714 -2.281 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -1.041 5.526 -2.654 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -0.795 6.409 -4.180 1.00 0.00 H new ATOM 0 HD13 LEU A 62 0.290 5.067 -3.744 1.00 0.00 H new ATOM 0 HD21 LEU A 62 0.521 5.833 -0.768 1.00 0.00 H new ATOM 0 HD22 LEU A 62 1.913 5.387 -1.784 1.00 0.00 H new ATOM 0 HD23 LEU A 62 1.905 6.942 -0.917 1.00 0.00 H new ATOM 973 N ILE A 63 1.714 10.552 -3.859 1.00 0.00 N ATOM 974 CA ILE A 63 1.434 11.864 -3.291 1.00 0.00 C ATOM 975 C ILE A 63 0.252 12.526 -3.991 1.00 0.00 C ATOM 976 O ILE A 63 -0.684 12.993 -3.343 1.00 0.00 O ATOM 977 CB ILE A 63 2.659 12.793 -3.389 1.00 0.00 C ATOM 978 CG1 ILE A 63 3.850 12.181 -2.649 1.00 0.00 C ATOM 979 CG2 ILE A 63 2.329 14.167 -2.826 1.00 0.00 C ATOM 980 CD1 ILE A 63 5.123 12.987 -2.782 1.00 0.00 C ATOM 0 H ILE A 63 2.702 10.372 -4.039 1.00 0.00 H new ATOM 0 HA ILE A 63 1.190 11.707 -2.240 1.00 0.00 H new ATOM 0 HB ILE A 63 2.927 12.907 -4.439 1.00 0.00 H new ATOM 0 HG12 ILE A 63 3.600 12.084 -1.593 1.00 0.00 H new ATOM 0 HG13 ILE A 63 4.025 11.175 -3.029 1.00 0.00 H new ATOM 0 HG21 ILE A 63 3.205 14.811 -2.903 1.00 0.00 H new ATOM 0 HG22 ILE A 63 1.506 14.604 -3.392 1.00 0.00 H new ATOM 0 HG23 ILE A 63 2.039 14.071 -1.780 1.00 0.00 H new ATOM 0 HD11 ILE A 63 5.925 12.494 -2.232 1.00 0.00 H new ATOM 0 HD12 ILE A 63 5.397 13.063 -3.834 1.00 0.00 H new ATOM 0 HD13 ILE A 63 4.965 13.986 -2.375 1.00 0.00 H new ATOM 992 N GLY A 64 0.301 12.560 -5.319 1.00 0.00 N ATOM 993 CA GLY A 64 -0.773 13.165 -6.086 1.00 0.00 C ATOM 994 C GLY A 64 -2.037 12.330 -6.071 1.00 0.00 C ATOM 995 O GLY A 64 -3.128 12.845 -5.823 1.00 0.00 O ATOM 0 H GLY A 64 1.065 12.180 -5.878 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -0.990 14.154 -5.684 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -0.446 13.305 -7.116 1.00 0.00 H new ATOM 999 N HIS A 65 -1.893 11.036 -6.340 1.00 0.00 N ATOM 1000 CA HIS A 65 -3.033 10.127 -6.358 1.00 0.00 C ATOM 1001 C HIS A 65 -3.908 10.328 -5.124 1.00 0.00 C ATOM 1002 O HIS A 65 -5.133 10.402 -5.225 1.00 0.00 O ATOM 1003 CB HIS A 65 -2.555 8.676 -6.427 1.00 0.00 C ATOM 1004 CG HIS A 65 -3.566 7.688 -5.932 1.00 0.00 C ATOM 1005 ND1 HIS A 65 -4.556 7.159 -6.733 1.00 0.00 N ATOM 1006 CD2 HIS A 65 -3.735 7.131 -4.710 1.00 0.00 C ATOM 1007 CE1 HIS A 65 -5.291 6.321 -6.024 1.00 0.00 C ATOM 1008 NE2 HIS A 65 -4.813 6.286 -4.793 1.00 0.00 N ATOM 0 H HIS A 65 -0.998 10.594 -6.548 1.00 0.00 H new ATOM 0 HA HIS A 65 -3.628 10.348 -7.244 1.00 0.00 H new ATOM 0 HB2 HIS A 65 -2.299 8.435 -7.459 1.00 0.00 H new ATOM 0 HB3 HIS A 65 -1.642 8.574 -5.840 1.00 0.00 H new ATOM 0 HD2 HIS A 65 -3.133 7.317 -3.833 1.00 0.00 H new ATOM 0 HE1 HIS A 65 -6.139 5.760 -6.389 1.00 0.00 H new ATOM 0 HE2 HIS A 65 -5.185 5.722 -4.028 1.00 0.00 H new ATOM 1016 N HIS A 66 -3.271 10.414 -3.960 1.00 0.00 N ATOM 1017 CA HIS A 66 -3.992 10.606 -2.707 1.00 0.00 C ATOM 1018 C HIS A 66 -5.159 11.571 -2.894 1.00 0.00 C ATOM 1019 O HIS A 66 -6.223 11.395 -2.300 1.00 0.00 O ATOM 1020 CB HIS A 66 -3.047 11.133 -1.627 1.00 0.00 C ATOM 1021 CG HIS A 66 -2.343 10.051 -0.867 1.00 0.00 C ATOM 1022 ND1 HIS A 66 -0.988 9.817 -0.971 1.00 0.00 N ATOM 1023 CD2 HIS A 66 -2.814 9.139 0.016 1.00 0.00 C ATOM 1024 CE1 HIS A 66 -0.657 8.806 -0.188 1.00 0.00 C ATOM 1025 NE2 HIS A 66 -1.747 8.377 0.422 1.00 0.00 N ATOM 0 H HIS A 66 -2.258 10.354 -3.859 1.00 0.00 H new ATOM 0 HA HIS A 66 -4.389 9.641 -2.393 1.00 0.00 H new ATOM 0 HB2 HIS A 66 -2.304 11.782 -2.091 1.00 0.00 H new ATOM 0 HB3 HIS A 66 -3.614 11.747 -0.927 1.00 0.00 H new ATOM 0 HD1 HIS A 66 -0.342 10.342 -1.560 1.00 0.00 H new ATOM 0 HD2 HIS A 66 -3.838 9.031 0.340 1.00 0.00 H new ATOM 0 HE1 HIS A 66 0.336 8.399 -0.067 1.00 0.00 H new ATOM 1033 N ARG A 67 -4.951 12.590 -3.721 1.00 0.00 N ATOM 1034 CA ARG A 67 -5.985 13.584 -3.984 1.00 0.00 C ATOM 1035 C ARG A 67 -7.334 12.914 -4.228 1.00 0.00 C ATOM 1036 O ARG A 67 -8.324 13.227 -3.567 1.00 0.00 O ATOM 1037 CB ARG A 67 -5.603 14.441 -5.192 1.00 0.00 C ATOM 1038 CG ARG A 67 -4.309 15.216 -5.005 1.00 0.00 C ATOM 1039 CD ARG A 67 -4.515 16.440 -4.125 1.00 0.00 C ATOM 1040 NE ARG A 67 -3.608 17.528 -4.481 1.00 0.00 N ATOM 1041 CZ ARG A 67 -3.276 18.509 -3.649 1.00 0.00 C ATOM 1042 NH1 ARG A 67 -3.772 18.537 -2.420 1.00 0.00 N ATOM 1043 NH2 ARG A 67 -2.444 19.464 -4.046 1.00 0.00 N ATOM 0 H ARG A 67 -4.076 12.749 -4.221 1.00 0.00 H new ATOM 0 HA ARG A 67 -6.070 14.224 -3.106 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -5.508 13.798 -6.067 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -6.411 15.143 -5.398 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -3.556 14.567 -4.557 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -3.925 15.526 -5.977 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -5.546 16.783 -4.216 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -4.361 16.166 -3.081 1.00 0.00 H new ATOM 0 HE ARG A 67 -3.208 17.535 -5.419 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -4.410 17.804 -2.111 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -3.515 19.292 -1.783 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -2.059 19.445 -4.990 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -2.190 20.217 -3.407 1.00 0.00 H new ATOM 1057 N VAL A 68 -7.365 11.989 -5.183 1.00 0.00 N ATOM 1058 CA VAL A 68 -8.592 11.274 -5.514 1.00 0.00 C ATOM 1059 C VAL A 68 -9.393 10.946 -4.260 1.00 0.00 C ATOM 1060 O VAL A 68 -10.618 10.831 -4.305 1.00 0.00 O ATOM 1061 CB VAL A 68 -8.292 9.968 -6.275 1.00 0.00 C ATOM 1062 CG1 VAL A 68 -7.668 10.270 -7.629 1.00 0.00 C ATOM 1063 CG2 VAL A 68 -7.385 9.068 -5.450 1.00 0.00 C ATOM 0 H VAL A 68 -6.555 11.718 -5.740 1.00 0.00 H new ATOM 0 HA VAL A 68 -9.179 11.933 -6.154 1.00 0.00 H new ATOM 0 HB VAL A 68 -9.232 9.442 -6.444 1.00 0.00 H new ATOM 0 HG11 VAL A 68 -7.463 9.336 -8.152 1.00 0.00 H new ATOM 0 HG12 VAL A 68 -8.357 10.873 -8.221 1.00 0.00 H new ATOM 0 HG13 VAL A 68 -6.736 10.818 -7.486 1.00 0.00 H new ATOM 0 HG21 VAL A 68 -7.183 8.150 -6.002 1.00 0.00 H new ATOM 0 HG22 VAL A 68 -6.446 9.584 -5.248 1.00 0.00 H new ATOM 0 HG23 VAL A 68 -7.875 8.824 -4.507 1.00 0.00 H new