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 49 CYS SG : rot 120:sc= -0.0707 USER MOD Set 1.2: A 52 CYS SG : rot -63:sc= -2.59 USER MOD Set 1.3: A 65 HIS : no HD1:sc= -1 X(o=-3.7,f=-4.1) USER MOD Set 2.1: A 21 CYS SG : rot 14:sc= -1.17 USER MOD Set 2.2: A 24 CYS SG : rot -54:sc= 0.12 USER MOD Set 2.3: A 37 HIS : no HD1:sc= 0.135 K(o=-1.8,f=-6.7) USER MOD Set 2.4: A 41 HIS : no HD1:sc= -0.877 K(o=-1.8,f=-3.7) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -158:sc= -0.737 (180deg=-0.791) 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 K(o=0,f=-1.1) USER MOD Single : A 31 SER OG : rot 180:sc= -0.0182 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 USER MOD Single : A 48 LYS NZ :NH3+ -157:sc= 0 (180deg=-0.000545) USER MOD Single : A 54 LYS NZ :NH3+ -165:sc= -0.0048 (180deg=-0.198) USER MOD Single : A 58 GLN : amide:sc= -0.531 K(o=-0.53,f=-1.2) USER MOD Single : A 60 SER OG : rot 180:sc= 0 USER MOD Single : A 61 HIS : no HD1:sc= -6.13! C(o=-6.1!,f=-8.6!) USER MOD Single : A 66 HIS : no HE2:sc= 1.04 K(o=1,f=-3.7!) USER MOD ----------------------------------------------------------------- ATOM 285 N TYR A 19 9.465 8.392 16.283 1.00 0.00 N ATOM 286 CA TYR A 19 9.964 8.160 14.932 1.00 0.00 C ATOM 287 C TYR A 19 8.813 7.899 13.964 1.00 0.00 C ATOM 288 O TYR A 19 7.832 7.240 14.310 1.00 0.00 O ATOM 289 CB TYR A 19 10.933 6.977 14.919 1.00 0.00 C ATOM 290 CG TYR A 19 12.254 7.270 15.595 1.00 0.00 C ATOM 291 CD1 TYR A 19 12.414 7.083 16.962 1.00 0.00 C ATOM 292 CD2 TYR A 19 13.342 7.733 14.865 1.00 0.00 C ATOM 293 CE1 TYR A 19 13.619 7.349 17.583 1.00 0.00 C ATOM 294 CE2 TYR A 19 14.551 8.001 15.477 1.00 0.00 C ATOM 295 CZ TYR A 19 14.684 7.808 16.837 1.00 0.00 C ATOM 296 OH TYR A 19 15.887 8.074 17.451 1.00 0.00 O ATOM 0 HA TYR A 19 10.492 9.057 14.608 1.00 0.00 H new ATOM 0 HB2 TYR A 19 10.462 6.127 15.413 1.00 0.00 H new ATOM 0 HB3 TYR A 19 11.120 6.682 13.886 1.00 0.00 H new ATOM 0 HD1 TYR A 19 11.582 6.723 17.549 1.00 0.00 H new ATOM 0 HD2 TYR A 19 13.241 7.886 13.801 1.00 0.00 H new ATOM 0 HE1 TYR A 19 13.726 7.198 18.647 1.00 0.00 H new ATOM 0 HE2 TYR A 19 15.387 8.359 14.895 1.00 0.00 H new ATOM 0 HH TYR A 19 16.532 8.388 16.784 1.00 0.00 H new ATOM 306 N LYS A 20 8.941 8.421 12.749 1.00 0.00 N ATOM 307 CA LYS A 20 7.915 8.245 11.728 1.00 0.00 C ATOM 308 C LYS A 20 8.540 8.153 10.339 1.00 0.00 C ATOM 309 O LYS A 20 9.688 8.549 10.137 1.00 0.00 O ATOM 310 CB LYS A 20 6.917 9.404 11.774 1.00 0.00 C ATOM 311 CG LYS A 20 5.706 9.200 10.879 1.00 0.00 C ATOM 312 CD LYS A 20 4.757 10.384 10.946 1.00 0.00 C ATOM 313 CE LYS A 20 3.780 10.382 9.781 1.00 0.00 C ATOM 314 NZ LYS A 20 4.424 10.829 8.515 1.00 0.00 N ATOM 0 H LYS A 20 9.746 8.970 12.447 1.00 0.00 H new ATOM 0 HA LYS A 20 7.389 7.312 11.933 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.580 9.542 12.801 1.00 0.00 H new ATOM 0 HB3 LYS A 20 7.425 10.322 11.480 1.00 0.00 H new ATOM 0 HG2 LYS A 20 6.034 9.053 9.850 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.180 8.294 11.178 1.00 0.00 H new ATOM 0 HD2 LYS A 20 4.205 10.356 11.885 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.330 11.311 10.940 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.376 9.378 9.648 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.939 11.036 10.011 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.695 11.170 7.856 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 5.093 11.598 8.719 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.934 10.031 8.085 1.00 0.00 H new ATOM 328 N CYS A 21 7.776 7.631 9.386 1.00 0.00 N ATOM 329 CA CYS A 21 8.253 7.488 8.016 1.00 0.00 C ATOM 330 C CYS A 21 7.446 8.367 7.064 1.00 0.00 C ATOM 331 O CYS A 21 6.580 7.880 6.337 1.00 0.00 O ATOM 332 CB CYS A 21 8.168 6.026 7.573 1.00 0.00 C ATOM 333 SG CYS A 21 9.211 5.623 6.135 1.00 0.00 S ATOM 0 H CYS A 21 6.823 7.300 9.537 1.00 0.00 H new ATOM 0 HA CYS A 21 9.294 7.810 7.986 1.00 0.00 H new ATOM 0 HB2 CYS A 21 8.456 5.387 8.408 1.00 0.00 H new ATOM 0 HB3 CYS A 21 7.131 5.790 7.334 1.00 0.00 H new ATOM 0 HG CYS A 21 10.064 6.584 5.934 1.00 0.00 H new ATOM 338 N ASP A 22 7.737 9.663 7.074 1.00 0.00 N ATOM 339 CA ASP A 22 7.039 10.610 6.211 1.00 0.00 C ATOM 340 C ASP A 22 6.793 10.008 4.831 1.00 0.00 C ATOM 341 O ASP A 22 5.814 10.340 4.165 1.00 0.00 O ATOM 342 CB ASP A 22 7.845 11.903 6.081 1.00 0.00 C ATOM 343 CG ASP A 22 8.282 12.450 7.426 1.00 0.00 C ATOM 344 OD1 ASP A 22 7.486 12.374 8.385 1.00 0.00 O ATOM 345 OD2 ASP A 22 9.421 12.954 7.519 1.00 0.00 O ATOM 0 H ASP A 22 8.451 10.082 7.670 1.00 0.00 H new ATOM 0 HA ASP A 22 6.075 10.836 6.666 1.00 0.00 H new ATOM 0 HB2 ASP A 22 8.724 11.719 5.464 1.00 0.00 H new ATOM 0 HB3 ASP A 22 7.244 12.652 5.565 1.00 0.00 H new ATOM 350 N GLU A 23 7.690 9.122 4.409 1.00 0.00 N ATOM 351 CA GLU A 23 7.571 8.477 3.107 1.00 0.00 C ATOM 352 C GLU A 23 6.173 7.895 2.915 1.00 0.00 C ATOM 353 O GLU A 23 5.496 8.190 1.929 1.00 0.00 O ATOM 354 CB GLU A 23 8.619 7.371 2.963 1.00 0.00 C ATOM 355 CG GLU A 23 10.013 7.891 2.651 1.00 0.00 C ATOM 356 CD GLU A 23 10.765 8.325 3.894 1.00 0.00 C ATOM 357 OE1 GLU A 23 11.000 7.469 4.773 1.00 0.00 O ATOM 358 OE2 GLU A 23 11.119 9.518 3.988 1.00 0.00 O ATOM 0 H GLU A 23 8.506 8.835 4.949 1.00 0.00 H new ATOM 0 HA GLU A 23 7.741 9.232 2.339 1.00 0.00 H new ATOM 0 HB2 GLU A 23 8.654 6.793 3.886 1.00 0.00 H new ATOM 0 HB3 GLU A 23 8.309 6.689 2.171 1.00 0.00 H new ATOM 0 HG2 GLU A 23 10.581 7.113 2.140 1.00 0.00 H new ATOM 0 HG3 GLU A 23 9.937 8.734 1.964 1.00 0.00 H new ATOM 365 N CYS A 24 5.748 7.067 3.862 1.00 0.00 N ATOM 366 CA CYS A 24 4.432 6.442 3.799 1.00 0.00 C ATOM 367 C CYS A 24 3.510 7.005 4.876 1.00 0.00 C ATOM 368 O CYS A 24 2.383 7.410 4.593 1.00 0.00 O ATOM 369 CB CYS A 24 4.556 4.925 3.960 1.00 0.00 C ATOM 370 SG CYS A 24 5.603 4.410 5.359 1.00 0.00 S ATOM 0 H CYS A 24 6.296 6.813 4.684 1.00 0.00 H new ATOM 0 HA CYS A 24 3.999 6.663 2.823 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.560 4.501 4.090 1.00 0.00 H new ATOM 0 HB3 CYS A 24 4.964 4.505 3.041 1.00 0.00 H new ATOM 0 HG CYS A 24 6.770 4.974 5.259 1.00 0.00 H new ATOM 375 N GLY A 25 3.997 7.029 6.112 1.00 0.00 N ATOM 376 CA GLY A 25 3.205 7.544 7.213 1.00 0.00 C ATOM 377 C GLY A 25 3.105 6.564 8.365 1.00 0.00 C ATOM 378 O GLY A 25 2.102 6.532 9.079 1.00 0.00 O ATOM 0 H GLY A 25 4.927 6.701 6.371 1.00 0.00 H new ATOM 0 HA2 GLY A 25 3.646 8.475 7.569 1.00 0.00 H new ATOM 0 HA3 GLY A 25 2.203 7.783 6.855 1.00 0.00 H new ATOM 382 N LYS A 26 4.146 5.760 8.547 1.00 0.00 N ATOM 383 CA LYS A 26 4.173 4.772 9.620 1.00 0.00 C ATOM 384 C LYS A 26 5.101 5.218 10.746 1.00 0.00 C ATOM 385 O LYS A 26 6.052 5.965 10.520 1.00 0.00 O ATOM 386 CB LYS A 26 4.625 3.414 9.079 1.00 0.00 C ATOM 387 CG LYS A 26 4.053 2.234 9.846 1.00 0.00 C ATOM 388 CD LYS A 26 4.113 0.955 9.027 1.00 0.00 C ATOM 389 CE LYS A 26 4.188 -0.275 9.919 1.00 0.00 C ATOM 390 NZ LYS A 26 2.848 -0.664 10.440 1.00 0.00 N ATOM 0 H LYS A 26 4.984 5.773 7.965 1.00 0.00 H new ATOM 0 HA LYS A 26 3.164 4.678 10.020 1.00 0.00 H new ATOM 0 HB2 LYS A 26 4.332 3.333 8.032 1.00 0.00 H new ATOM 0 HB3 LYS A 26 5.713 3.364 9.110 1.00 0.00 H new ATOM 0 HG2 LYS A 26 4.608 2.099 10.775 1.00 0.00 H new ATOM 0 HG3 LYS A 26 3.019 2.444 10.120 1.00 0.00 H new ATOM 0 HD2 LYS A 26 3.232 0.889 8.388 1.00 0.00 H new ATOM 0 HD3 LYS A 26 4.982 0.983 8.370 1.00 0.00 H new ATOM 0 HE2 LYS A 26 4.615 -1.106 9.357 1.00 0.00 H new ATOM 0 HE3 LYS A 26 4.859 -0.077 10.755 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 2.941 -1.506 11.043 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 2.452 0.119 10.998 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 2.214 -0.877 9.643 1.00 0.00 H new ATOM 404 N SER A 27 4.818 4.752 11.958 1.00 0.00 N ATOM 405 CA SER A 27 5.627 5.104 13.120 1.00 0.00 C ATOM 406 C SER A 27 6.122 3.852 13.837 1.00 0.00 C ATOM 407 O SER A 27 5.614 2.753 13.614 1.00 0.00 O ATOM 408 CB SER A 27 4.818 5.973 14.085 1.00 0.00 C ATOM 409 OG SER A 27 3.572 5.372 14.391 1.00 0.00 O ATOM 0 H SER A 27 4.035 4.130 12.161 1.00 0.00 H new ATOM 0 HA SER A 27 6.493 5.668 12.773 1.00 0.00 H new ATOM 0 HB2 SER A 27 5.386 6.128 15.003 1.00 0.00 H new ATOM 0 HB3 SER A 27 4.652 6.955 13.643 1.00 0.00 H new ATOM 0 HG SER A 27 3.075 5.946 15.011 1.00 0.00 H new ATOM 415 N PHE A 28 7.117 4.027 14.700 1.00 0.00 N ATOM 416 CA PHE A 28 7.683 2.912 15.450 1.00 0.00 C ATOM 417 C PHE A 28 8.212 3.379 16.803 1.00 0.00 C ATOM 418 O PHE A 28 8.176 4.568 17.119 1.00 0.00 O ATOM 419 CB PHE A 28 8.808 2.250 14.651 1.00 0.00 C ATOM 420 CG PHE A 28 8.395 1.833 13.269 1.00 0.00 C ATOM 421 CD1 PHE A 28 8.227 2.775 12.267 1.00 0.00 C ATOM 422 CD2 PHE A 28 8.175 0.497 12.971 1.00 0.00 C ATOM 423 CE1 PHE A 28 7.848 2.394 10.994 1.00 0.00 C ATOM 424 CE2 PHE A 28 7.796 0.110 11.699 1.00 0.00 C ATOM 425 CZ PHE A 28 7.631 1.060 10.710 1.00 0.00 C ATOM 0 H PHE A 28 7.548 4.930 14.897 1.00 0.00 H new ATOM 0 HA PHE A 28 6.891 2.183 15.621 1.00 0.00 H new ATOM 0 HB2 PHE A 28 9.647 2.942 14.578 1.00 0.00 H new ATOM 0 HB3 PHE A 28 9.163 1.375 15.195 1.00 0.00 H new ATOM 0 HD1 PHE A 28 8.394 3.820 12.484 1.00 0.00 H new ATOM 0 HD2 PHE A 28 8.301 -0.250 13.741 1.00 0.00 H new ATOM 0 HE1 PHE A 28 7.722 3.139 10.222 1.00 0.00 H new ATOM 0 HE2 PHE A 28 7.629 -0.934 11.479 1.00 0.00 H new ATOM 0 HZ PHE A 28 7.333 0.760 9.716 1.00 0.00 H new ATOM 435 N SER A 29 8.703 2.434 17.599 1.00 0.00 N ATOM 436 CA SER A 29 9.235 2.747 18.919 1.00 0.00 C ATOM 437 C SER A 29 10.759 2.810 18.889 1.00 0.00 C ATOM 438 O SER A 29 11.368 3.690 19.500 1.00 0.00 O ATOM 439 CB SER A 29 8.777 1.702 19.938 1.00 0.00 C ATOM 440 OG SER A 29 7.363 1.610 19.974 1.00 0.00 O ATOM 0 H SER A 29 8.743 1.445 17.352 1.00 0.00 H new ATOM 0 HA SER A 29 8.853 3.724 19.215 1.00 0.00 H new ATOM 0 HB2 SER A 29 9.201 0.731 19.683 1.00 0.00 H new ATOM 0 HB3 SER A 29 9.153 1.965 20.927 1.00 0.00 H new ATOM 0 HG SER A 29 7.096 0.934 20.632 1.00 0.00 H new ATOM 446 N HIS A 30 11.371 1.871 18.175 1.00 0.00 N ATOM 447 CA HIS A 30 12.824 1.819 18.064 1.00 0.00 C ATOM 448 C HIS A 30 13.285 2.350 16.710 1.00 0.00 C ATOM 449 O HIS A 30 12.672 2.068 15.681 1.00 0.00 O ATOM 450 CB HIS A 30 13.321 0.386 18.259 1.00 0.00 C ATOM 451 CG HIS A 30 14.689 0.303 18.861 1.00 0.00 C ATOM 452 ND1 HIS A 30 15.818 0.007 18.126 1.00 0.00 N ATOM 453 CD2 HIS A 30 15.108 0.481 20.135 1.00 0.00 C ATOM 454 CE1 HIS A 30 16.872 0.005 18.923 1.00 0.00 C ATOM 455 NE2 HIS A 30 16.468 0.290 20.148 1.00 0.00 N ATOM 0 H HIS A 30 10.883 1.135 17.664 1.00 0.00 H new ATOM 0 HA HIS A 30 13.246 2.451 18.845 1.00 0.00 H new ATOM 0 HB2 HIS A 30 12.619 -0.149 18.898 1.00 0.00 H new ATOM 0 HB3 HIS A 30 13.326 -0.122 17.295 1.00 0.00 H new ATOM 0 HD2 HIS A 30 14.488 0.728 20.984 1.00 0.00 H new ATOM 0 HE1 HIS A 30 17.890 -0.195 18.624 1.00 0.00 H new ATOM 0 HE2 HIS A 30 17.068 0.357 20.970 1.00 0.00 H new ATOM 463 N SER A 31 14.367 3.121 16.720 1.00 0.00 N ATOM 464 CA SER A 31 14.908 3.696 15.493 1.00 0.00 C ATOM 465 C SER A 31 15.394 2.601 14.549 1.00 0.00 C ATOM 466 O SER A 31 15.094 2.618 13.355 1.00 0.00 O ATOM 467 CB SER A 31 16.056 4.654 15.817 1.00 0.00 C ATOM 468 OG SER A 31 17.081 3.995 16.539 1.00 0.00 O ATOM 0 H SER A 31 14.887 3.362 17.564 1.00 0.00 H new ATOM 0 HA SER A 31 14.111 4.251 14.998 1.00 0.00 H new ATOM 0 HB2 SER A 31 16.464 5.064 14.893 1.00 0.00 H new ATOM 0 HB3 SER A 31 15.679 5.495 16.400 1.00 0.00 H new ATOM 0 HG SER A 31 17.804 4.628 16.732 1.00 0.00 H new ATOM 474 N SER A 32 16.146 1.650 15.093 1.00 0.00 N ATOM 475 CA SER A 32 16.678 0.549 14.299 1.00 0.00 C ATOM 476 C SER A 32 15.571 -0.124 13.492 1.00 0.00 C ATOM 477 O SER A 32 15.725 -0.376 12.297 1.00 0.00 O ATOM 478 CB SER A 32 17.360 -0.478 15.205 1.00 0.00 C ATOM 479 OG SER A 32 18.314 -1.239 14.486 1.00 0.00 O ATOM 0 H SER A 32 16.401 1.620 16.080 1.00 0.00 H new ATOM 0 HA SER A 32 17.413 0.956 13.605 1.00 0.00 H new ATOM 0 HB2 SER A 32 17.848 0.032 16.035 1.00 0.00 H new ATOM 0 HB3 SER A 32 16.611 -1.142 15.636 1.00 0.00 H new ATOM 0 HG SER A 32 18.737 -1.887 15.088 1.00 0.00 H new ATOM 485 N ASP A 33 14.456 -0.411 14.155 1.00 0.00 N ATOM 486 CA ASP A 33 13.322 -1.053 13.501 1.00 0.00 C ATOM 487 C ASP A 33 12.850 -0.234 12.303 1.00 0.00 C ATOM 488 O ASP A 33 12.754 -0.745 11.187 1.00 0.00 O ATOM 489 CB ASP A 33 12.172 -1.238 14.492 1.00 0.00 C ATOM 490 CG ASP A 33 12.473 -2.295 15.537 1.00 0.00 C ATOM 491 OD1 ASP A 33 13.061 -3.336 15.175 1.00 0.00 O ATOM 492 OD2 ASP A 33 12.121 -2.081 16.716 1.00 0.00 O ATOM 0 H ASP A 33 14.313 -0.209 15.145 1.00 0.00 H new ATOM 0 HA ASP A 33 13.646 -2.031 13.145 1.00 0.00 H new ATOM 0 HB2 ASP A 33 11.967 -0.289 14.988 1.00 0.00 H new ATOM 0 HB3 ASP A 33 11.269 -1.515 13.948 1.00 0.00 H new ATOM 497 N LEU A 34 12.556 1.040 12.543 1.00 0.00 N ATOM 498 CA LEU A 34 12.093 1.930 11.484 1.00 0.00 C ATOM 499 C LEU A 34 13.056 1.916 10.301 1.00 0.00 C ATOM 500 O LEU A 34 12.634 1.885 9.145 1.00 0.00 O ATOM 501 CB LEU A 34 11.944 3.356 12.019 1.00 0.00 C ATOM 502 CG LEU A 34 11.930 4.468 10.970 1.00 0.00 C ATOM 503 CD1 LEU A 34 10.544 4.609 10.360 1.00 0.00 C ATOM 504 CD2 LEU A 34 12.382 5.785 11.583 1.00 0.00 C ATOM 0 H LEU A 34 12.630 1.479 13.461 1.00 0.00 H new ATOM 0 HA LEU A 34 11.122 1.573 11.142 1.00 0.00 H new ATOM 0 HB2 LEU A 34 11.019 3.413 12.592 1.00 0.00 H new ATOM 0 HB3 LEU A 34 12.761 3.549 12.714 1.00 0.00 H new ATOM 0 HG LEU A 34 12.628 4.202 10.176 1.00 0.00 H new ATOM 0 HD11 LEU A 34 10.553 5.405 9.616 1.00 0.00 H new ATOM 0 HD12 LEU A 34 10.259 3.671 9.884 1.00 0.00 H new ATOM 0 HD13 LEU A 34 9.825 4.852 11.142 1.00 0.00 H new ATOM 0 HD21 LEU A 34 12.366 6.565 10.822 1.00 0.00 H new ATOM 0 HD22 LEU A 34 11.709 6.058 12.396 1.00 0.00 H new ATOM 0 HD23 LEU A 34 13.395 5.677 11.971 1.00 0.00 H new ATOM 516 N SER A 35 14.351 1.938 10.598 1.00 0.00 N ATOM 517 CA SER A 35 15.374 1.929 9.559 1.00 0.00 C ATOM 518 C SER A 35 15.138 0.788 8.574 1.00 0.00 C ATOM 519 O SER A 35 15.146 0.989 7.359 1.00 0.00 O ATOM 520 CB SER A 35 16.764 1.800 10.184 1.00 0.00 C ATOM 521 OG SER A 35 17.746 1.539 9.195 1.00 0.00 O ATOM 0 H SER A 35 14.717 1.962 11.550 1.00 0.00 H new ATOM 0 HA SER A 35 15.314 2.872 9.016 1.00 0.00 H new ATOM 0 HB2 SER A 35 17.014 2.718 10.716 1.00 0.00 H new ATOM 0 HB3 SER A 35 16.762 0.996 10.920 1.00 0.00 H new ATOM 0 HG SER A 35 18.626 1.462 9.620 1.00 0.00 H new ATOM 527 N LYS A 36 14.929 -0.411 9.107 1.00 0.00 N ATOM 528 CA LYS A 36 14.690 -1.586 8.277 1.00 0.00 C ATOM 529 C LYS A 36 13.381 -1.450 7.506 1.00 0.00 C ATOM 530 O LYS A 36 13.228 -2.007 6.418 1.00 0.00 O ATOM 531 CB LYS A 36 14.655 -2.848 9.142 1.00 0.00 C ATOM 532 CG LYS A 36 15.943 -3.096 9.908 1.00 0.00 C ATOM 533 CD LYS A 36 15.879 -4.389 10.703 1.00 0.00 C ATOM 534 CE LYS A 36 15.288 -4.165 12.086 1.00 0.00 C ATOM 535 NZ LYS A 36 15.369 -5.390 12.929 1.00 0.00 N ATOM 0 H LYS A 36 14.920 -0.595 10.110 1.00 0.00 H new ATOM 0 HA LYS A 36 15.507 -1.666 7.560 1.00 0.00 H new ATOM 0 HB2 LYS A 36 13.830 -2.770 9.850 1.00 0.00 H new ATOM 0 HB3 LYS A 36 14.449 -3.709 8.506 1.00 0.00 H new ATOM 0 HG2 LYS A 36 16.780 -3.138 9.211 1.00 0.00 H new ATOM 0 HG3 LYS A 36 16.132 -2.262 10.583 1.00 0.00 H new ATOM 0 HD2 LYS A 36 15.277 -5.120 10.163 1.00 0.00 H new ATOM 0 HD3 LYS A 36 16.880 -4.809 10.798 1.00 0.00 H new ATOM 0 HE2 LYS A 36 15.817 -3.349 12.579 1.00 0.00 H new ATOM 0 HE3 LYS A 36 14.246 -3.858 11.990 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 14.956 -5.196 13.864 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 14.843 -6.162 12.471 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 16.365 -5.669 13.042 1.00 0.00 H new ATOM 549 N HIS A 37 12.439 -0.704 8.074 1.00 0.00 N ATOM 550 CA HIS A 37 11.143 -0.492 7.438 1.00 0.00 C ATOM 551 C HIS A 37 11.287 0.365 6.184 1.00 0.00 C ATOM 552 O HIS A 37 10.646 0.104 5.166 1.00 0.00 O ATOM 553 CB HIS A 37 10.174 0.172 8.416 1.00 0.00 C ATOM 554 CG HIS A 37 9.139 1.025 7.748 1.00 0.00 C ATOM 555 ND1 HIS A 37 7.944 0.525 7.274 1.00 0.00 N ATOM 556 CD2 HIS A 37 9.126 2.350 7.476 1.00 0.00 C ATOM 557 CE1 HIS A 37 7.241 1.507 6.739 1.00 0.00 C ATOM 558 NE2 HIS A 37 7.936 2.625 6.849 1.00 0.00 N ATOM 0 H HIS A 37 12.549 -0.236 8.974 1.00 0.00 H new ATOM 0 HA HIS A 37 10.745 -1.464 7.148 1.00 0.00 H new ATOM 0 HB2 HIS A 37 9.674 -0.601 9.000 1.00 0.00 H new ATOM 0 HB3 HIS A 37 10.741 0.785 9.117 1.00 0.00 H new ATOM 0 HD2 HIS A 37 9.906 3.059 7.709 1.00 0.00 H new ATOM 0 HE1 HIS A 37 6.264 1.412 6.288 1.00 0.00 H new ATOM 0 HE2 HIS A 37 7.637 3.543 6.521 1.00 0.00 H new ATOM 566 N ARG A 38 12.131 1.388 6.267 1.00 0.00 N ATOM 567 CA ARG A 38 12.356 2.285 5.139 1.00 0.00 C ATOM 568 C ARG A 38 12.956 1.530 3.956 1.00 0.00 C ATOM 569 O ARG A 38 12.642 1.816 2.801 1.00 0.00 O ATOM 570 CB ARG A 38 13.283 3.431 5.549 1.00 0.00 C ATOM 571 CG ARG A 38 12.544 4.659 6.056 1.00 0.00 C ATOM 572 CD ARG A 38 12.333 4.601 7.560 1.00 0.00 C ATOM 573 NE ARG A 38 13.504 5.071 8.296 1.00 0.00 N ATOM 574 CZ ARG A 38 13.857 6.349 8.377 1.00 0.00 C ATOM 575 NH1 ARG A 38 13.133 7.280 7.771 1.00 0.00 N ATOM 576 NH2 ARG A 38 14.937 6.698 9.065 1.00 0.00 N ATOM 0 H ARG A 38 12.670 1.617 7.102 1.00 0.00 H new ATOM 0 HA ARG A 38 11.393 2.696 4.836 1.00 0.00 H new ATOM 0 HB2 ARG A 38 13.961 3.079 6.326 1.00 0.00 H new ATOM 0 HB3 ARG A 38 13.897 3.714 4.694 1.00 0.00 H new ATOM 0 HG2 ARG A 38 13.109 5.556 5.801 1.00 0.00 H new ATOM 0 HG3 ARG A 38 11.579 4.737 5.555 1.00 0.00 H new ATOM 0 HD2 ARG A 38 11.469 5.208 7.828 1.00 0.00 H new ATOM 0 HD3 ARG A 38 12.107 3.576 7.855 1.00 0.00 H new ATOM 0 HE ARG A 38 14.082 4.380 8.774 1.00 0.00 H new ATOM 0 HH11 ARG A 38 12.303 7.016 7.241 1.00 0.00 H new ATOM 0 HH12 ARG A 38 13.406 8.261 7.835 1.00 0.00 H new ATOM 0 HH21 ARG A 38 15.497 5.985 9.532 1.00 0.00 H new ATOM 0 HH22 ARG A 38 15.207 7.680 9.127 1.00 0.00 H new ATOM 590 N ARG A 39 13.821 0.566 4.253 1.00 0.00 N ATOM 591 CA ARG A 39 14.466 -0.228 3.215 1.00 0.00 C ATOM 592 C ARG A 39 13.428 -0.907 2.326 1.00 0.00 C ATOM 593 O ARG A 39 13.580 -0.962 1.105 1.00 0.00 O ATOM 594 CB ARG A 39 15.382 -1.280 3.842 1.00 0.00 C ATOM 595 CG ARG A 39 16.645 -0.700 4.458 1.00 0.00 C ATOM 596 CD ARG A 39 17.635 -1.791 4.832 1.00 0.00 C ATOM 597 NE ARG A 39 16.986 -2.911 5.509 1.00 0.00 N ATOM 598 CZ ARG A 39 17.600 -4.054 5.793 1.00 0.00 C ATOM 599 NH1 ARG A 39 18.872 -4.227 5.461 1.00 0.00 N ATOM 600 NH2 ARG A 39 16.942 -5.026 6.411 1.00 0.00 N ATOM 0 H ARG A 39 14.091 0.316 5.204 1.00 0.00 H new ATOM 0 HA ARG A 39 15.064 0.443 2.599 1.00 0.00 H new ATOM 0 HB2 ARG A 39 14.828 -1.820 4.610 1.00 0.00 H new ATOM 0 HB3 ARG A 39 15.661 -2.007 3.080 1.00 0.00 H new ATOM 0 HG2 ARG A 39 17.111 -0.011 3.754 1.00 0.00 H new ATOM 0 HG3 ARG A 39 16.386 -0.123 5.345 1.00 0.00 H new ATOM 0 HD2 ARG A 39 18.134 -2.151 3.932 1.00 0.00 H new ATOM 0 HD3 ARG A 39 18.406 -1.374 5.479 1.00 0.00 H new ATOM 0 HE ARG A 39 16.007 -2.810 5.778 1.00 0.00 H new ATOM 0 HH11 ARG A 39 19.381 -3.481 4.986 1.00 0.00 H new ATOM 0 HH12 ARG A 39 19.341 -5.106 5.680 1.00 0.00 H new ATOM 0 HH21 ARG A 39 15.964 -4.896 6.669 1.00 0.00 H new ATOM 0 HH22 ARG A 39 17.414 -5.903 6.629 1.00 0.00 H new ATOM 614 N THR A 40 12.373 -1.425 2.947 1.00 0.00 N ATOM 615 CA THR A 40 11.311 -2.102 2.213 1.00 0.00 C ATOM 616 C THR A 40 10.818 -1.251 1.048 1.00 0.00 C ATOM 617 O THR A 40 10.196 -1.758 0.115 1.00 0.00 O ATOM 618 CB THR A 40 10.119 -2.435 3.131 1.00 0.00 C ATOM 619 OG1 THR A 40 9.362 -3.516 2.577 1.00 0.00 O ATOM 620 CG2 THR A 40 9.220 -1.221 3.313 1.00 0.00 C ATOM 0 H THR A 40 12.231 -1.389 3.956 1.00 0.00 H new ATOM 0 HA THR A 40 11.735 -3.029 1.828 1.00 0.00 H new ATOM 0 HB THR A 40 10.510 -2.727 4.106 1.00 0.00 H new ATOM 0 HG1 THR A 40 8.607 -3.723 3.167 1.00 0.00 H new ATOM 0 HG21 THR A 40 8.386 -1.481 3.965 1.00 0.00 H new ATOM 0 HG22 THR A 40 9.792 -0.409 3.762 1.00 0.00 H new ATOM 0 HG23 THR A 40 8.837 -0.903 2.343 1.00 0.00 H new ATOM 628 N HIS A 41 11.101 0.047 1.109 1.00 0.00 N ATOM 629 CA HIS A 41 10.687 0.969 0.057 1.00 0.00 C ATOM 630 C HIS A 41 11.518 0.760 -1.206 1.00 0.00 C ATOM 631 O HIS A 41 11.020 0.911 -2.322 1.00 0.00 O ATOM 632 CB HIS A 41 10.820 2.415 0.535 1.00 0.00 C ATOM 633 CG HIS A 41 9.864 2.773 1.631 1.00 0.00 C ATOM 634 ND1 HIS A 41 8.522 2.460 1.591 1.00 0.00 N ATOM 635 CD2 HIS A 41 10.063 3.420 2.803 1.00 0.00 C ATOM 636 CE1 HIS A 41 7.937 2.901 2.690 1.00 0.00 C ATOM 637 NE2 HIS A 41 8.850 3.487 3.443 1.00 0.00 N ATOM 0 H HIS A 41 11.615 0.483 1.875 1.00 0.00 H new ATOM 0 HA HIS A 41 9.642 0.767 -0.178 1.00 0.00 H new ATOM 0 HB2 HIS A 41 11.839 2.582 0.884 1.00 0.00 H new ATOM 0 HB3 HIS A 41 10.659 3.085 -0.310 1.00 0.00 H new ATOM 0 HD2 HIS A 41 11.002 3.811 3.167 1.00 0.00 H new ATOM 0 HE1 HIS A 41 6.889 2.800 2.932 1.00 0.00 H new ATOM 0 HE2 HIS A 41 8.682 3.919 4.352 1.00 0.00 H new ATOM 703 N PRO A 46 6.579 1.383 -11.101 1.00 0.00 N ATOM 704 CA PRO A 46 6.019 2.176 -12.199 1.00 0.00 C ATOM 705 C PRO A 46 5.103 3.289 -11.701 1.00 0.00 C ATOM 706 O PRO A 46 4.596 4.088 -12.489 1.00 0.00 O ATOM 707 CB PRO A 46 5.222 1.149 -13.008 1.00 0.00 C ATOM 708 CG PRO A 46 4.875 0.082 -12.028 1.00 0.00 C ATOM 709 CD PRO A 46 6.024 0.020 -11.059 1.00 0.00 C ATOM 0 HA PRO A 46 6.795 2.682 -12.774 1.00 0.00 H new ATOM 0 HB2 PRO A 46 4.327 1.595 -13.441 1.00 0.00 H new ATOM 0 HB3 PRO A 46 5.812 0.751 -13.834 1.00 0.00 H new ATOM 0 HG2 PRO A 46 3.942 0.313 -11.513 1.00 0.00 H new ATOM 0 HG3 PRO A 46 4.734 -0.876 -12.528 1.00 0.00 H new ATOM 0 HD2 PRO A 46 5.690 -0.247 -10.056 1.00 0.00 H new ATOM 0 HD3 PRO A 46 6.762 -0.724 -11.358 1.00 0.00 H new ATOM 717 N TYR A 47 4.895 3.336 -10.390 1.00 0.00 N ATOM 718 CA TYR A 47 4.038 4.350 -9.788 1.00 0.00 C ATOM 719 C TYR A 47 4.623 4.843 -8.468 1.00 0.00 C ATOM 720 O TYR A 47 4.983 4.049 -7.598 1.00 0.00 O ATOM 721 CB TYR A 47 2.633 3.790 -9.558 1.00 0.00 C ATOM 722 CG TYR A 47 2.027 3.152 -10.787 1.00 0.00 C ATOM 723 CD1 TYR A 47 1.364 3.918 -11.737 1.00 0.00 C ATOM 724 CD2 TYR A 47 2.120 1.782 -11.000 1.00 0.00 C ATOM 725 CE1 TYR A 47 0.808 3.339 -12.861 1.00 0.00 C ATOM 726 CE2 TYR A 47 1.568 1.194 -12.122 1.00 0.00 C ATOM 727 CZ TYR A 47 0.913 1.977 -13.049 1.00 0.00 C ATOM 728 OH TYR A 47 0.362 1.396 -14.169 1.00 0.00 O ATOM 0 H TYR A 47 5.308 2.684 -9.724 1.00 0.00 H new ATOM 0 HA TYR A 47 3.978 5.193 -10.476 1.00 0.00 H new ATOM 0 HB2 TYR A 47 2.672 3.051 -8.757 1.00 0.00 H new ATOM 0 HB3 TYR A 47 1.981 4.595 -9.218 1.00 0.00 H new ATOM 0 HD1 TYR A 47 1.282 4.985 -11.594 1.00 0.00 H new ATOM 0 HD2 TYR A 47 2.633 1.166 -10.276 1.00 0.00 H new ATOM 0 HE1 TYR A 47 0.294 3.950 -13.589 1.00 0.00 H new ATOM 0 HE2 TYR A 47 1.649 0.128 -12.272 1.00 0.00 H new ATOM 0 HH TYR A 47 0.525 0.430 -14.150 1.00 0.00 H new ATOM 738 N LYS A 48 4.716 6.161 -8.325 1.00 0.00 N ATOM 739 CA LYS A 48 5.255 6.764 -7.112 1.00 0.00 C ATOM 740 C LYS A 48 4.591 8.108 -6.831 1.00 0.00 C ATOM 741 O LYS A 48 4.400 8.920 -7.738 1.00 0.00 O ATOM 742 CB LYS A 48 6.769 6.948 -7.239 1.00 0.00 C ATOM 743 CG LYS A 48 7.461 7.223 -5.915 1.00 0.00 C ATOM 744 CD LYS A 48 8.780 7.949 -6.115 1.00 0.00 C ATOM 745 CE LYS A 48 9.670 7.839 -4.887 1.00 0.00 C ATOM 746 NZ LYS A 48 10.357 6.520 -4.817 1.00 0.00 N ATOM 0 H LYS A 48 4.425 6.832 -9.035 1.00 0.00 H new ATOM 0 HA LYS A 48 5.045 6.094 -6.279 1.00 0.00 H new ATOM 0 HB2 LYS A 48 7.199 6.051 -7.685 1.00 0.00 H new ATOM 0 HB3 LYS A 48 6.970 7.773 -7.923 1.00 0.00 H new ATOM 0 HG2 LYS A 48 6.808 7.821 -5.280 1.00 0.00 H new ATOM 0 HG3 LYS A 48 7.638 6.282 -5.394 1.00 0.00 H new ATOM 0 HD2 LYS A 48 9.298 7.533 -6.979 1.00 0.00 H new ATOM 0 HD3 LYS A 48 8.589 9.000 -6.334 1.00 0.00 H new ATOM 0 HE2 LYS A 48 10.414 8.636 -4.905 1.00 0.00 H new ATOM 0 HE3 LYS A 48 9.069 7.984 -3.989 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 10.625 6.320 -3.832 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 9.716 5.776 -5.159 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 11.210 6.541 -5.411 1.00 0.00 H new ATOM 760 N CYS A 49 4.241 8.338 -5.570 1.00 0.00 N ATOM 761 CA CYS A 49 3.599 9.584 -5.169 1.00 0.00 C ATOM 762 C CYS A 49 4.640 10.650 -4.836 1.00 0.00 C ATOM 763 O CYS A 49 5.814 10.342 -4.628 1.00 0.00 O ATOM 764 CB CYS A 49 2.690 9.349 -3.961 1.00 0.00 C ATOM 765 SG CYS A 49 1.700 10.801 -3.481 1.00 0.00 S ATOM 0 H CYS A 49 4.391 7.677 -4.808 1.00 0.00 H new ATOM 0 HA CYS A 49 2.996 9.938 -6.005 1.00 0.00 H new ATOM 0 HB2 CYS A 49 2.017 8.521 -4.182 1.00 0.00 H new ATOM 0 HB3 CYS A 49 3.303 9.044 -3.113 1.00 0.00 H new ATOM 0 HG CYS A 49 0.436 10.509 -3.558 1.00 0.00 H new ATOM 770 N ASP A 50 4.201 11.902 -4.787 1.00 0.00 N ATOM 771 CA ASP A 50 5.094 13.014 -4.477 1.00 0.00 C ATOM 772 C ASP A 50 4.790 13.586 -3.096 1.00 0.00 C ATOM 773 O ASP A 50 5.701 13.919 -2.339 1.00 0.00 O ATOM 774 CB ASP A 50 4.965 14.109 -5.537 1.00 0.00 C ATOM 775 CG ASP A 50 5.871 15.293 -5.259 1.00 0.00 C ATOM 776 OD1 ASP A 50 7.040 15.260 -5.697 1.00 0.00 O ATOM 777 OD2 ASP A 50 5.411 16.251 -4.603 1.00 0.00 O ATOM 0 H ASP A 50 3.233 12.174 -4.958 1.00 0.00 H new ATOM 0 HA ASP A 50 6.117 12.638 -4.477 1.00 0.00 H new ATOM 0 HB2 ASP A 50 5.205 13.693 -6.516 1.00 0.00 H new ATOM 0 HB3 ASP A 50 3.930 14.449 -5.580 1.00 0.00 H new ATOM 782 N GLU A 51 3.505 13.699 -2.777 1.00 0.00 N ATOM 783 CA GLU A 51 3.082 14.233 -1.488 1.00 0.00 C ATOM 784 C GLU A 51 3.659 13.408 -0.342 1.00 0.00 C ATOM 785 O GLU A 51 4.288 13.945 0.571 1.00 0.00 O ATOM 786 CB GLU A 51 1.555 14.256 -1.396 1.00 0.00 C ATOM 787 CG GLU A 51 0.906 15.281 -2.311 1.00 0.00 C ATOM 788 CD GLU A 51 -0.608 15.272 -2.216 1.00 0.00 C ATOM 789 OE1 GLU A 51 -1.131 15.104 -1.095 1.00 0.00 O ATOM 790 OE2 GLU A 51 -1.268 15.432 -3.264 1.00 0.00 O ATOM 0 H GLU A 51 2.739 13.428 -3.393 1.00 0.00 H new ATOM 0 HA GLU A 51 3.459 15.252 -1.405 1.00 0.00 H new ATOM 0 HB2 GLU A 51 1.170 13.266 -1.642 1.00 0.00 H new ATOM 0 HB3 GLU A 51 1.264 14.465 -0.366 1.00 0.00 H new ATOM 0 HG2 GLU A 51 1.276 16.274 -2.058 1.00 0.00 H new ATOM 0 HG3 GLU A 51 1.203 15.083 -3.341 1.00 0.00 H new ATOM 797 N CYS A 52 3.441 12.098 -0.395 1.00 0.00 N ATOM 798 CA CYS A 52 3.937 11.197 0.638 1.00 0.00 C ATOM 799 C CYS A 52 5.224 10.511 0.189 1.00 0.00 C ATOM 800 O CYS A 52 6.156 10.341 0.974 1.00 0.00 O ATOM 801 CB CYS A 52 2.878 10.146 0.980 1.00 0.00 C ATOM 802 SG CYS A 52 2.595 8.921 -0.338 1.00 0.00 S ATOM 0 H CYS A 52 2.924 11.637 -1.143 1.00 0.00 H new ATOM 0 HA CYS A 52 4.152 11.788 1.528 1.00 0.00 H new ATOM 0 HB2 CYS A 52 3.179 9.624 1.888 1.00 0.00 H new ATOM 0 HB3 CYS A 52 1.938 10.651 1.200 1.00 0.00 H new ATOM 0 HG CYS A 52 2.139 9.521 -1.397 1.00 0.00 H new ATOM 807 N GLY A 53 5.267 10.118 -1.080 1.00 0.00 N ATOM 808 CA GLY A 53 6.443 9.455 -1.612 1.00 0.00 C ATOM 809 C GLY A 53 6.342 7.945 -1.535 1.00 0.00 C ATOM 810 O GLY A 53 7.339 7.259 -1.307 1.00 0.00 O ATOM 0 H GLY A 53 4.508 10.247 -1.749 1.00 0.00 H new ATOM 0 HA2 GLY A 53 6.586 9.754 -2.650 1.00 0.00 H new ATOM 0 HA3 GLY A 53 7.323 9.786 -1.061 1.00 0.00 H new ATOM 814 N LYS A 54 5.135 7.424 -1.724 1.00 0.00 N ATOM 815 CA LYS A 54 4.906 5.985 -1.675 1.00 0.00 C ATOM 816 C LYS A 54 5.084 5.358 -3.054 1.00 0.00 C ATOM 817 O LYS A 54 4.862 6.008 -4.075 1.00 0.00 O ATOM 818 CB LYS A 54 3.501 5.689 -1.146 1.00 0.00 C ATOM 819 CG LYS A 54 3.348 4.291 -0.573 1.00 0.00 C ATOM 820 CD LYS A 54 3.866 4.212 0.853 1.00 0.00 C ATOM 821 CE LYS A 54 3.569 2.859 1.481 1.00 0.00 C ATOM 822 NZ LYS A 54 2.109 2.655 1.694 1.00 0.00 N ATOM 0 H LYS A 54 4.299 7.977 -1.913 1.00 0.00 H new ATOM 0 HA LYS A 54 5.642 5.548 -0.999 1.00 0.00 H new ATOM 0 HB2 LYS A 54 3.251 6.418 -0.375 1.00 0.00 H new ATOM 0 HB3 LYS A 54 2.782 5.822 -1.955 1.00 0.00 H new ATOM 0 HG2 LYS A 54 2.298 4.001 -0.596 1.00 0.00 H new ATOM 0 HG3 LYS A 54 3.889 3.580 -1.197 1.00 0.00 H new ATOM 0 HD2 LYS A 54 4.941 4.389 0.861 1.00 0.00 H new ATOM 0 HD3 LYS A 54 3.409 5.000 1.451 1.00 0.00 H new ATOM 0 HE2 LYS A 54 3.956 2.068 0.839 1.00 0.00 H new ATOM 0 HE3 LYS A 54 4.090 2.779 2.435 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 1.961 1.855 2.342 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 1.695 3.515 2.106 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 1.650 2.452 0.783 1.00 0.00 H new ATOM 836 N ALA A 55 5.484 4.090 -3.076 1.00 0.00 N ATOM 837 CA ALA A 55 5.687 3.375 -4.329 1.00 0.00 C ATOM 838 C ALA A 55 4.764 2.165 -4.427 1.00 0.00 C ATOM 839 O ALA A 55 4.546 1.457 -3.444 1.00 0.00 O ATOM 840 CB ALA A 55 7.141 2.944 -4.461 1.00 0.00 C ATOM 0 H ALA A 55 5.674 3.538 -2.240 1.00 0.00 H new ATOM 0 HA ALA A 55 5.444 4.052 -5.148 1.00 0.00 H new ATOM 0 HB1 ALA A 55 7.278 2.411 -5.402 1.00 0.00 H new ATOM 0 HB2 ALA A 55 7.784 3.824 -4.445 1.00 0.00 H new ATOM 0 HB3 ALA A 55 7.403 2.288 -3.631 1.00 0.00 H new ATOM 846 N PHE A 56 4.224 1.934 -5.619 1.00 0.00 N ATOM 847 CA PHE A 56 3.322 0.811 -5.845 1.00 0.00 C ATOM 848 C PHE A 56 3.576 0.175 -7.209 1.00 0.00 C ATOM 849 O PHE A 56 4.096 0.822 -8.119 1.00 0.00 O ATOM 850 CB PHE A 56 1.866 1.270 -5.746 1.00 0.00 C ATOM 851 CG PHE A 56 1.628 2.279 -4.660 1.00 0.00 C ATOM 852 CD1 PHE A 56 1.364 1.870 -3.362 1.00 0.00 C ATOM 853 CD2 PHE A 56 1.667 3.636 -4.936 1.00 0.00 C ATOM 854 CE1 PHE A 56 1.145 2.797 -2.360 1.00 0.00 C ATOM 855 CE2 PHE A 56 1.450 4.567 -3.937 1.00 0.00 C ATOM 856 CZ PHE A 56 1.187 4.146 -2.648 1.00 0.00 C ATOM 0 H PHE A 56 4.395 2.510 -6.443 1.00 0.00 H new ATOM 0 HA PHE A 56 3.513 0.064 -5.075 1.00 0.00 H new ATOM 0 HB2 PHE A 56 1.563 1.698 -6.701 1.00 0.00 H new ATOM 0 HB3 PHE A 56 1.231 0.402 -5.570 1.00 0.00 H new ATOM 0 HD1 PHE A 56 1.329 0.816 -3.131 1.00 0.00 H new ATOM 0 HD2 PHE A 56 1.869 3.970 -5.943 1.00 0.00 H new ATOM 0 HE1 PHE A 56 0.941 2.466 -1.352 1.00 0.00 H new ATOM 0 HE2 PHE A 56 1.486 5.622 -4.164 1.00 0.00 H new ATOM 0 HZ PHE A 56 1.014 4.871 -1.867 1.00 0.00 H new ATOM 866 N ILE A 57 3.206 -1.094 -7.342 1.00 0.00 N ATOM 867 CA ILE A 57 3.392 -1.816 -8.594 1.00 0.00 C ATOM 868 C ILE A 57 2.162 -1.695 -9.487 1.00 0.00 C ATOM 869 O ILE A 57 2.263 -1.292 -10.646 1.00 0.00 O ATOM 870 CB ILE A 57 3.687 -3.307 -8.345 1.00 0.00 C ATOM 871 CG1 ILE A 57 3.122 -3.742 -6.991 1.00 0.00 C ATOM 872 CG2 ILE A 57 5.184 -3.570 -8.409 1.00 0.00 C ATOM 873 CD1 ILE A 57 3.092 -5.243 -6.802 1.00 0.00 C ATOM 0 H ILE A 57 2.776 -1.643 -6.598 1.00 0.00 H new ATOM 0 HA ILE A 57 4.247 -1.363 -9.095 1.00 0.00 H new ATOM 0 HB ILE A 57 3.202 -3.893 -9.126 1.00 0.00 H new ATOM 0 HG12 ILE A 57 3.720 -3.296 -6.197 1.00 0.00 H new ATOM 0 HG13 ILE A 57 2.110 -3.351 -6.886 1.00 0.00 H new ATOM 0 HG21 ILE A 57 5.375 -4.628 -8.231 1.00 0.00 H new ATOM 0 HG22 ILE A 57 5.560 -3.294 -9.394 1.00 0.00 H new ATOM 0 HG23 ILE A 57 5.691 -2.977 -7.648 1.00 0.00 H new ATOM 0 HD11 ILE A 57 2.680 -5.478 -5.821 1.00 0.00 H new ATOM 0 HD12 ILE A 57 2.470 -5.695 -7.575 1.00 0.00 H new ATOM 0 HD13 ILE A 57 4.105 -5.639 -6.874 1.00 0.00 H new ATOM 885 N GLN A 58 1.003 -2.044 -8.939 1.00 0.00 N ATOM 886 CA GLN A 58 -0.247 -1.973 -9.687 1.00 0.00 C ATOM 887 C GLN A 58 -0.817 -0.559 -9.660 1.00 0.00 C ATOM 888 O GLN A 58 -0.587 0.196 -8.715 1.00 0.00 O ATOM 889 CB GLN A 58 -1.266 -2.958 -9.112 1.00 0.00 C ATOM 890 CG GLN A 58 -2.481 -3.166 -10.002 1.00 0.00 C ATOM 891 CD GLN A 58 -2.106 -3.439 -11.446 1.00 0.00 C ATOM 892 OE1 GLN A 58 -1.103 -4.095 -11.725 1.00 0.00 O ATOM 893 NE2 GLN A 58 -2.913 -2.936 -12.372 1.00 0.00 N ATOM 0 H GLN A 58 0.903 -2.379 -7.981 1.00 0.00 H new ATOM 0 HA GLN A 58 -0.038 -2.241 -10.723 1.00 0.00 H new ATOM 0 HB2 GLN A 58 -0.778 -3.919 -8.948 1.00 0.00 H new ATOM 0 HB3 GLN A 58 -1.597 -2.598 -8.138 1.00 0.00 H new ATOM 0 HG2 GLN A 58 -3.069 -4.000 -9.619 1.00 0.00 H new ATOM 0 HG3 GLN A 58 -3.116 -2.281 -9.956 1.00 0.00 H new ATOM 0 HE21 GLN A 58 -3.734 -2.398 -12.095 1.00 0.00 H new ATOM 0 HE22 GLN A 58 -2.712 -3.088 -13.360 1.00 0.00 H new ATOM 902 N ARG A 59 -1.562 -0.207 -10.703 1.00 0.00 N ATOM 903 CA ARG A 59 -2.164 1.117 -10.800 1.00 0.00 C ATOM 904 C ARG A 59 -3.175 1.338 -9.679 1.00 0.00 C ATOM 905 O ARG A 59 -3.189 2.390 -9.040 1.00 0.00 O ATOM 906 CB ARG A 59 -2.845 1.293 -12.158 1.00 0.00 C ATOM 907 CG ARG A 59 -3.627 2.591 -12.284 1.00 0.00 C ATOM 908 CD ARG A 59 -2.758 3.714 -12.828 1.00 0.00 C ATOM 909 NE ARG A 59 -3.551 4.758 -13.470 1.00 0.00 N ATOM 910 CZ ARG A 59 -4.267 5.655 -12.800 1.00 0.00 C ATOM 911 NH1 ARG A 59 -4.288 5.634 -11.474 1.00 0.00 N ATOM 912 NH2 ARG A 59 -4.963 6.574 -13.456 1.00 0.00 N ATOM 0 H ARG A 59 -1.763 -0.821 -11.493 1.00 0.00 H new ATOM 0 HA ARG A 59 -1.370 1.857 -10.701 1.00 0.00 H new ATOM 0 HB2 ARG A 59 -2.088 1.257 -12.942 1.00 0.00 H new ATOM 0 HB3 ARG A 59 -3.520 0.454 -12.328 1.00 0.00 H new ATOM 0 HG2 ARG A 59 -4.482 2.439 -12.943 1.00 0.00 H new ATOM 0 HG3 ARG A 59 -4.022 2.875 -11.309 1.00 0.00 H new ATOM 0 HD2 ARG A 59 -2.177 4.149 -12.015 1.00 0.00 H new ATOM 0 HD3 ARG A 59 -2.046 3.306 -13.546 1.00 0.00 H new ATOM 0 HE ARG A 59 -3.556 4.801 -14.489 1.00 0.00 H new ATOM 0 HH11 ARG A 59 -3.754 4.929 -10.967 1.00 0.00 H new ATOM 0 HH12 ARG A 59 -4.838 6.323 -10.962 1.00 0.00 H new ATOM 0 HH21 ARG A 59 -4.949 6.593 -14.476 1.00 0.00 H new ATOM 0 HH22 ARG A 59 -5.512 7.262 -12.941 1.00 0.00 H new ATOM 926 N SER A 60 -4.020 0.339 -9.446 1.00 0.00 N ATOM 927 CA SER A 60 -5.038 0.426 -8.405 1.00 0.00 C ATOM 928 C SER A 60 -4.408 0.756 -7.056 1.00 0.00 C ATOM 929 O SER A 60 -4.933 1.569 -6.295 1.00 0.00 O ATOM 930 CB SER A 60 -5.814 -0.890 -8.311 1.00 0.00 C ATOM 931 OG SER A 60 -6.593 -0.938 -7.128 1.00 0.00 O ATOM 0 H SER A 60 -4.020 -0.540 -9.964 1.00 0.00 H new ATOM 0 HA SER A 60 -5.727 1.228 -8.670 1.00 0.00 H new ATOM 0 HB2 SER A 60 -6.461 -0.997 -9.181 1.00 0.00 H new ATOM 0 HB3 SER A 60 -5.118 -1.729 -8.326 1.00 0.00 H new ATOM 0 HG SER A 60 -7.080 -1.787 -7.092 1.00 0.00 H new ATOM 937 N HIS A 61 -3.278 0.119 -6.766 1.00 0.00 N ATOM 938 CA HIS A 61 -2.574 0.345 -5.508 1.00 0.00 C ATOM 939 C HIS A 61 -2.403 1.837 -5.242 1.00 0.00 C ATOM 940 O HIS A 61 -2.285 2.264 -4.092 1.00 0.00 O ATOM 941 CB HIS A 61 -1.208 -0.341 -5.533 1.00 0.00 C ATOM 942 CG HIS A 61 -1.279 -1.806 -5.833 1.00 0.00 C ATOM 943 ND1 HIS A 61 -0.163 -2.581 -6.070 1.00 0.00 N ATOM 944 CD2 HIS A 61 -2.341 -2.640 -5.931 1.00 0.00 C ATOM 945 CE1 HIS A 61 -0.535 -3.826 -6.303 1.00 0.00 C ATOM 946 NE2 HIS A 61 -1.852 -3.889 -6.224 1.00 0.00 N ATOM 0 H HIS A 61 -2.830 -0.557 -7.384 1.00 0.00 H new ATOM 0 HA HIS A 61 -3.172 -0.083 -4.703 1.00 0.00 H new ATOM 0 HB2 HIS A 61 -0.580 0.144 -6.280 1.00 0.00 H new ATOM 0 HB3 HIS A 61 -0.722 -0.199 -4.568 1.00 0.00 H new ATOM 0 HD2 HIS A 61 -3.379 -2.373 -5.803 1.00 0.00 H new ATOM 0 HE1 HIS A 61 0.125 -4.652 -6.521 1.00 0.00 H new ATOM 0 HE2 HIS A 61 -2.414 -4.729 -6.359 1.00 0.00 H new ATOM 954 N LEU A 62 -2.389 2.626 -6.310 1.00 0.00 N ATOM 955 CA LEU A 62 -2.232 4.072 -6.192 1.00 0.00 C ATOM 956 C LEU A 62 -3.588 4.769 -6.192 1.00 0.00 C ATOM 957 O LEU A 62 -3.804 5.726 -5.447 1.00 0.00 O ATOM 958 CB LEU A 62 -1.371 4.606 -7.339 1.00 0.00 C ATOM 959 CG LEU A 62 -1.146 6.118 -7.361 1.00 0.00 C ATOM 960 CD1 LEU A 62 -0.150 6.525 -6.287 1.00 0.00 C ATOM 961 CD2 LEU A 62 -0.666 6.566 -8.734 1.00 0.00 C ATOM 0 H LEU A 62 -2.484 2.289 -7.268 1.00 0.00 H new ATOM 0 HA LEU A 62 -1.736 4.283 -5.244 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -0.399 4.115 -7.296 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -1.835 4.314 -8.281 1.00 0.00 H new ATOM 0 HG LEU A 62 -2.096 6.610 -7.152 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -0.002 7.605 -6.318 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -0.534 6.239 -5.308 1.00 0.00 H new ATOM 0 HD13 LEU A 62 0.801 6.024 -6.464 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -0.511 7.645 -8.731 1.00 0.00 H new ATOM 0 HD22 LEU A 62 0.272 6.065 -8.973 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -1.415 6.309 -9.483 1.00 0.00 H new ATOM 973 N ILE A 63 -4.498 4.282 -7.028 1.00 0.00 N ATOM 974 CA ILE A 63 -5.835 4.857 -7.121 1.00 0.00 C ATOM 975 C ILE A 63 -6.474 4.988 -5.743 1.00 0.00 C ATOM 976 O ILE A 63 -7.126 5.987 -5.442 1.00 0.00 O ATOM 977 CB ILE A 63 -6.751 4.008 -8.021 1.00 0.00 C ATOM 978 CG1 ILE A 63 -6.206 3.970 -9.450 1.00 0.00 C ATOM 979 CG2 ILE A 63 -8.169 4.560 -8.004 1.00 0.00 C ATOM 980 CD1 ILE A 63 -7.139 3.300 -10.435 1.00 0.00 C ATOM 0 H ILE A 63 -4.335 3.491 -7.651 1.00 0.00 H new ATOM 0 HA ILE A 63 -5.723 5.847 -7.562 1.00 0.00 H new ATOM 0 HB ILE A 63 -6.773 2.989 -7.634 1.00 0.00 H new ATOM 0 HG12 ILE A 63 -6.010 4.989 -9.783 1.00 0.00 H new ATOM 0 HG13 ILE A 63 -5.251 3.445 -9.452 1.00 0.00 H new ATOM 0 HG21 ILE A 63 -8.805 3.949 -8.645 1.00 0.00 H new ATOM 0 HG22 ILE A 63 -8.555 4.540 -6.985 1.00 0.00 H new ATOM 0 HG23 ILE A 63 -8.164 5.587 -8.370 1.00 0.00 H new ATOM 0 HD11 ILE A 63 -6.688 3.309 -11.427 1.00 0.00 H new ATOM 0 HD12 ILE A 63 -7.315 2.270 -10.126 1.00 0.00 H new ATOM 0 HD13 ILE A 63 -8.087 3.838 -10.462 1.00 0.00 H new ATOM 992 N GLY A 64 -6.280 3.972 -4.908 1.00 0.00 N ATOM 993 CA GLY A 64 -6.843 3.993 -3.570 1.00 0.00 C ATOM 994 C GLY A 64 -6.083 4.915 -2.637 1.00 0.00 C ATOM 995 O GLY A 64 -6.685 5.674 -1.876 1.00 0.00 O ATOM 0 H GLY A 64 -5.743 3.135 -5.134 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -7.884 4.311 -3.622 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -6.838 2.983 -3.161 1.00 0.00 H new ATOM 999 N HIS A 65 -4.757 4.850 -2.693 1.00 0.00 N ATOM 1000 CA HIS A 65 -3.913 5.685 -1.844 1.00 0.00 C ATOM 1001 C HIS A 65 -4.365 7.141 -1.896 1.00 0.00 C ATOM 1002 O HIS A 65 -4.155 7.900 -0.949 1.00 0.00 O ATOM 1003 CB HIS A 65 -2.451 5.576 -2.278 1.00 0.00 C ATOM 1004 CG HIS A 65 -1.599 6.711 -1.800 1.00 0.00 C ATOM 1005 ND1 HIS A 65 -1.254 6.889 -0.477 1.00 0.00 N ATOM 1006 CD2 HIS A 65 -1.020 7.730 -2.478 1.00 0.00 C ATOM 1007 CE1 HIS A 65 -0.501 7.968 -0.361 1.00 0.00 C ATOM 1008 NE2 HIS A 65 -0.344 8.496 -1.561 1.00 0.00 N ATOM 0 H HIS A 65 -4.243 4.228 -3.317 1.00 0.00 H new ATOM 0 HA HIS A 65 -4.006 5.330 -0.818 1.00 0.00 H new ATOM 0 HB2 HIS A 65 -2.038 4.639 -1.903 1.00 0.00 H new ATOM 0 HB3 HIS A 65 -2.406 5.532 -3.366 1.00 0.00 H new ATOM 0 HD2 HIS A 65 -1.079 7.907 -3.542 1.00 0.00 H new ATOM 0 HE1 HIS A 65 -0.085 8.353 0.558 1.00 0.00 H new ATOM 0 HE2 HIS A 65 0.193 9.337 -1.772 1.00 0.00 H new ATOM 1016 N HIS A 66 -4.985 7.525 -3.007 1.00 0.00 N ATOM 1017 CA HIS A 66 -5.465 8.891 -3.181 1.00 0.00 C ATOM 1018 C HIS A 66 -6.363 9.304 -2.019 1.00 0.00 C ATOM 1019 O HIS A 66 -6.379 10.467 -1.617 1.00 0.00 O ATOM 1020 CB HIS A 66 -6.227 9.022 -4.500 1.00 0.00 C ATOM 1021 CG HIS A 66 -5.341 9.270 -5.682 1.00 0.00 C ATOM 1022 ND1 HIS A 66 -4.429 8.346 -6.146 1.00 0.00 N ATOM 1023 CD2 HIS A 66 -5.232 10.346 -6.496 1.00 0.00 C ATOM 1024 CE1 HIS A 66 -3.796 8.844 -7.194 1.00 0.00 C ATOM 1025 NE2 HIS A 66 -4.265 10.056 -7.427 1.00 0.00 N ATOM 0 H HIS A 66 -5.167 6.910 -3.800 1.00 0.00 H new ATOM 0 HA HIS A 66 -4.600 9.554 -3.202 1.00 0.00 H new ATOM 0 HB2 HIS A 66 -6.800 8.111 -4.671 1.00 0.00 H new ATOM 0 HB3 HIS A 66 -6.944 9.839 -4.416 1.00 0.00 H new ATOM 0 HD1 HIS A 66 -4.268 7.423 -5.744 1.00 0.00 H new ATOM 0 HD2 HIS A 66 -5.800 11.262 -6.426 1.00 0.00 H new ATOM 0 HE1 HIS A 66 -3.026 8.344 -7.763 1.00 0.00 H new ATOM 1033 N ARG A 67 -7.109 8.343 -1.483 1.00 0.00 N ATOM 1034 CA ARG A 67 -8.011 8.607 -0.369 1.00 0.00 C ATOM 1035 C ARG A 67 -7.284 8.461 0.965 1.00 0.00 C ATOM 1036 O ARG A 67 -7.894 8.138 1.984 1.00 0.00 O ATOM 1037 CB ARG A 67 -9.208 7.656 -0.416 1.00 0.00 C ATOM 1038 CG ARG A 67 -10.391 8.203 -1.198 1.00 0.00 C ATOM 1039 CD ARG A 67 -11.382 7.106 -1.550 1.00 0.00 C ATOM 1040 NE ARG A 67 -12.299 6.822 -0.448 1.00 0.00 N ATOM 1041 CZ ARG A 67 -12.017 5.987 0.546 1.00 0.00 C ATOM 1042 NH1 ARG A 67 -10.851 5.357 0.576 1.00 0.00 N ATOM 1043 NH2 ARG A 67 -12.903 5.782 1.512 1.00 0.00 N ATOM 0 H ARG A 67 -7.106 7.374 -1.803 1.00 0.00 H new ATOM 0 HA ARG A 67 -8.368 9.633 -0.459 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -8.894 6.712 -0.862 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -9.527 7.437 0.603 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -10.892 8.972 -0.611 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -10.035 8.680 -2.111 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -11.953 7.402 -2.430 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -10.839 6.198 -1.813 1.00 0.00 H new ATOM 0 HE ARG A 67 -13.205 7.291 -0.442 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -10.168 5.513 -0.165 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -10.637 4.716 1.340 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -13.801 6.266 1.492 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -12.686 5.141 2.275 1.00 0.00 H new ATOM 1057 N VAL A 68 -5.976 8.701 0.950 1.00 0.00 N ATOM 1058 CA VAL A 68 -5.166 8.597 2.157 1.00 0.00 C ATOM 1059 C VAL A 68 -4.811 9.976 2.701 1.00 0.00 C ATOM 1060 O VAL A 68 -5.082 10.286 3.861 1.00 0.00 O ATOM 1061 CB VAL A 68 -3.868 7.810 1.896 1.00 0.00 C ATOM 1062 CG1 VAL A 68 -2.982 7.816 3.132 1.00 0.00 C ATOM 1063 CG2 VAL A 68 -4.186 6.386 1.465 1.00 0.00 C ATOM 0 H VAL A 68 -5.455 8.969 0.115 1.00 0.00 H new ATOM 0 HA VAL A 68 -5.764 8.062 2.894 1.00 0.00 H new ATOM 0 HB VAL A 68 -3.325 8.298 1.087 1.00 0.00 H new ATOM 0 HG11 VAL A 68 -2.070 7.255 2.928 1.00 0.00 H new ATOM 0 HG12 VAL A 68 -2.726 8.843 3.391 1.00 0.00 H new ATOM 0 HG13 VAL A 68 -3.514 7.354 3.963 1.00 0.00 H new ATOM 0 HG21 VAL A 68 -3.257 5.844 1.285 1.00 0.00 H new ATOM 0 HG22 VAL A 68 -4.751 5.886 2.251 1.00 0.00 H new ATOM 0 HG23 VAL A 68 -4.778 6.406 0.550 1.00 0.00 H new