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 USER MOD Set 1.2: A 61 HIS :FLIP no HD1:sc= -4.02! C(o=-4.7!,f=-4!) USER MOD Set 2.1: A 49 CYS SG : rot 120:sc= 0.42 USER MOD Set 2.2: A 52 CYS SG : rot -66:sc= -1.62 USER MOD Set 2.3: A 65 HIS : no HD1:sc= 0.112 K(o=-1.1,f=-5.2) USER MOD Set 3.1: A 21 CYS SG : rot 140:sc= -0.67 USER MOD Set 3.2: A 24 CYS SG : rot 80:sc= -1.14 USER MOD Set 3.3: A 37 HIS : no HD1:sc= -0.298 K(o=-2.8,f=-7.2) USER MOD Set 3.4: A 41 HIS : no HE2:sc= -0.729 K(o=-2.8,f=-6.4!) USER MOD Set 4.1: A 32 SER OG : rot 180:sc= 0 USER MOD Set 4.2: A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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+ -173:sc= 0 (180deg=-0.0412) 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= -0.668 K(o=-0.67,f=-3.8!) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 40 THR OG1 : rot -26:sc= 0.17 USER MOD Single : A 47 TYR OH : rot 180:sc=-0.000485 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 LYS NZ :NH3+ -116:sc= 0.215 (180deg=-0.131) USER MOD Single : A 58 GLN : amide:sc= -0.437 X(o=-0.44,f=-0.44) USER MOD Single : A 66 HIS : no HD1:sc= -1.54 X(o=-1.5,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 285 N TYR A 19 6.914 9.752 9.154 1.00 0.00 N ATOM 286 CA TYR A 19 7.672 8.591 8.704 1.00 0.00 C ATOM 287 C TYR A 19 7.381 7.376 9.580 1.00 0.00 C ATOM 288 O TYR A 19 8.009 7.182 10.622 1.00 0.00 O ATOM 289 CB TYR A 19 9.170 8.897 8.718 1.00 0.00 C ATOM 290 CG TYR A 19 9.524 10.222 8.081 1.00 0.00 C ATOM 291 CD1 TYR A 19 8.952 10.610 6.875 1.00 0.00 C ATOM 292 CD2 TYR A 19 10.429 11.086 8.684 1.00 0.00 C ATOM 293 CE1 TYR A 19 9.272 11.819 6.289 1.00 0.00 C ATOM 294 CE2 TYR A 19 10.754 12.298 8.106 1.00 0.00 C ATOM 295 CZ TYR A 19 10.173 12.660 6.909 1.00 0.00 C ATOM 296 OH TYR A 19 10.496 13.865 6.329 1.00 0.00 O ATOM 0 HA TYR A 19 7.364 8.362 7.684 1.00 0.00 H new ATOM 0 HB2 TYR A 19 9.523 8.893 9.749 1.00 0.00 H new ATOM 0 HB3 TYR A 19 9.700 8.100 8.197 1.00 0.00 H new ATOM 0 HD1 TYR A 19 8.245 9.955 6.388 1.00 0.00 H new ATOM 0 HD2 TYR A 19 10.887 10.805 9.621 1.00 0.00 H new ATOM 0 HE1 TYR A 19 8.820 12.104 5.351 1.00 0.00 H new ATOM 0 HE2 TYR A 19 11.459 12.958 8.589 1.00 0.00 H new ATOM 0 HH TYR A 19 11.143 14.337 6.894 1.00 0.00 H new ATOM 306 N LYS A 20 6.425 6.560 9.151 1.00 0.00 N ATOM 307 CA LYS A 20 6.050 5.363 9.893 1.00 0.00 C ATOM 308 C LYS A 20 5.708 4.219 8.944 1.00 0.00 C ATOM 309 O LYS A 20 5.161 4.438 7.863 1.00 0.00 O ATOM 310 CB LYS A 20 4.856 5.656 10.805 1.00 0.00 C ATOM 311 CG LYS A 20 4.178 4.406 11.340 1.00 0.00 C ATOM 312 CD LYS A 20 2.838 4.730 11.980 1.00 0.00 C ATOM 313 CE LYS A 20 1.945 3.501 12.056 1.00 0.00 C ATOM 314 NZ LYS A 20 1.196 3.281 10.788 1.00 0.00 N ATOM 0 H LYS A 20 5.895 6.706 8.292 1.00 0.00 H new ATOM 0 HA LYS A 20 6.902 5.063 10.504 1.00 0.00 H new ATOM 0 HB2 LYS A 20 5.192 6.265 11.645 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.125 6.248 10.254 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.032 3.694 10.528 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.826 3.925 12.073 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.999 5.127 12.982 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.338 5.509 11.405 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.553 2.623 12.276 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.240 3.615 12.879 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.599 2.434 10.880 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.597 4.108 10.591 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.869 3.147 10.006 1.00 0.00 H new ATOM 328 N CYS A 21 6.033 2.998 9.355 1.00 0.00 N ATOM 329 CA CYS A 21 5.760 1.818 8.542 1.00 0.00 C ATOM 330 C CYS A 21 4.417 1.199 8.916 1.00 0.00 C ATOM 331 O CYS A 21 4.037 1.176 10.087 1.00 0.00 O ATOM 332 CB CYS A 21 6.876 0.786 8.714 1.00 0.00 C ATOM 333 SG CYS A 21 6.704 -0.679 7.645 1.00 0.00 S ATOM 0 H CYS A 21 6.486 2.799 10.247 1.00 0.00 H new ATOM 0 HA CYS A 21 5.719 2.128 7.498 1.00 0.00 H new ATOM 0 HB2 CYS A 21 7.833 1.264 8.506 1.00 0.00 H new ATOM 0 HB3 CYS A 21 6.900 0.463 9.755 1.00 0.00 H new ATOM 0 HG CYS A 21 7.872 -1.023 7.189 1.00 0.00 H new ATOM 338 N ASP A 22 3.703 0.698 7.914 1.00 0.00 N ATOM 339 CA ASP A 22 2.403 0.077 8.137 1.00 0.00 C ATOM 340 C ASP A 22 2.545 -1.430 8.326 1.00 0.00 C ATOM 341 O ASP A 22 1.698 -2.070 8.947 1.00 0.00 O ATOM 342 CB ASP A 22 1.466 0.370 6.964 1.00 0.00 C ATOM 343 CG ASP A 22 0.085 -0.222 7.164 1.00 0.00 C ATOM 344 OD1 ASP A 22 -0.434 -0.147 8.297 1.00 0.00 O ATOM 345 OD2 ASP A 22 -0.476 -0.762 6.188 1.00 0.00 O ATOM 0 H ASP A 22 4.003 0.710 6.939 1.00 0.00 H new ATOM 0 HA ASP A 22 1.977 0.500 9.047 1.00 0.00 H new ATOM 0 HB2 ASP A 22 1.380 1.449 6.832 1.00 0.00 H new ATOM 0 HB3 ASP A 22 1.900 -0.030 6.047 1.00 0.00 H new ATOM 350 N GLU A 23 3.623 -1.990 7.785 1.00 0.00 N ATOM 351 CA GLU A 23 3.875 -3.422 7.893 1.00 0.00 C ATOM 352 C GLU A 23 4.003 -3.843 9.354 1.00 0.00 C ATOM 353 O GLU A 23 3.240 -4.679 9.840 1.00 0.00 O ATOM 354 CB GLU A 23 5.146 -3.798 7.129 1.00 0.00 C ATOM 355 CG GLU A 23 5.025 -3.625 5.624 1.00 0.00 C ATOM 356 CD GLU A 23 3.882 -4.428 5.034 1.00 0.00 C ATOM 357 OE1 GLU A 23 4.066 -5.642 4.805 1.00 0.00 O ATOM 358 OE2 GLU A 23 2.804 -3.842 4.801 1.00 0.00 O ATOM 0 H GLU A 23 4.335 -1.474 7.268 1.00 0.00 H new ATOM 0 HA GLU A 23 3.027 -3.948 7.454 1.00 0.00 H new ATOM 0 HB2 GLU A 23 5.972 -3.186 7.491 1.00 0.00 H new ATOM 0 HB3 GLU A 23 5.398 -4.836 7.348 1.00 0.00 H new ATOM 0 HG2 GLU A 23 4.879 -2.570 5.394 1.00 0.00 H new ATOM 0 HG3 GLU A 23 5.959 -3.928 5.151 1.00 0.00 H new ATOM 365 N CYS A 24 4.973 -3.259 10.049 1.00 0.00 N ATOM 366 CA CYS A 24 5.203 -3.573 11.454 1.00 0.00 C ATOM 367 C CYS A 24 4.508 -2.560 12.359 1.00 0.00 C ATOM 368 O CYS A 24 3.793 -2.931 13.289 1.00 0.00 O ATOM 369 CB CYS A 24 6.704 -3.596 11.753 1.00 0.00 C ATOM 370 SG CYS A 24 7.582 -2.077 11.266 1.00 0.00 S ATOM 0 H CYS A 24 5.613 -2.565 9.662 1.00 0.00 H new ATOM 0 HA CYS A 24 4.784 -4.559 11.654 1.00 0.00 H new ATOM 0 HB2 CYS A 24 6.848 -3.760 12.821 1.00 0.00 H new ATOM 0 HB3 CYS A 24 7.154 -4.444 11.237 1.00 0.00 H new ATOM 0 HG CYS A 24 7.397 -1.160 12.169 1.00 0.00 H new ATOM 375 N GLY A 25 4.724 -1.279 12.078 1.00 0.00 N ATOM 376 CA GLY A 25 4.111 -0.232 12.875 1.00 0.00 C ATOM 377 C GLY A 25 5.130 0.576 13.653 1.00 0.00 C ATOM 378 O GLY A 25 4.905 0.924 14.812 1.00 0.00 O ATOM 0 H GLY A 25 5.312 -0.947 11.313 1.00 0.00 H new ATOM 0 HA2 GLY A 25 3.546 0.433 12.222 1.00 0.00 H new ATOM 0 HA3 GLY A 25 3.399 -0.678 13.569 1.00 0.00 H new ATOM 382 N LYS A 26 6.258 0.875 13.016 1.00 0.00 N ATOM 383 CA LYS A 26 7.317 1.646 13.655 1.00 0.00 C ATOM 384 C LYS A 26 7.436 3.032 13.027 1.00 0.00 C ATOM 385 O LYS A 26 6.956 3.263 11.917 1.00 0.00 O ATOM 386 CB LYS A 26 8.653 0.908 13.543 1.00 0.00 C ATOM 387 CG LYS A 26 8.928 -0.031 14.704 1.00 0.00 C ATOM 388 CD LYS A 26 9.819 -1.189 14.287 1.00 0.00 C ATOM 389 CE LYS A 26 10.210 -2.049 15.478 1.00 0.00 C ATOM 390 NZ LYS A 26 11.214 -1.372 16.345 1.00 0.00 N ATOM 0 H LYS A 26 6.462 0.594 12.057 1.00 0.00 H new ATOM 0 HA LYS A 26 7.061 1.764 14.708 1.00 0.00 H new ATOM 0 HB2 LYS A 26 8.667 0.338 12.614 1.00 0.00 H new ATOM 0 HB3 LYS A 26 9.458 1.640 13.480 1.00 0.00 H new ATOM 0 HG2 LYS A 26 9.403 0.521 15.515 1.00 0.00 H new ATOM 0 HG3 LYS A 26 7.985 -0.417 15.091 1.00 0.00 H new ATOM 0 HD2 LYS A 26 9.300 -1.801 13.550 1.00 0.00 H new ATOM 0 HD3 LYS A 26 10.717 -0.803 13.805 1.00 0.00 H new ATOM 0 HE2 LYS A 26 9.322 -2.282 16.065 1.00 0.00 H new ATOM 0 HE3 LYS A 26 10.616 -2.997 15.124 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 11.543 -2.033 17.077 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 12.022 -1.066 15.766 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 10.779 -0.543 16.798 1.00 0.00 H new ATOM 404 N SER A 27 8.078 3.948 13.744 1.00 0.00 N ATOM 405 CA SER A 27 8.258 5.311 13.257 1.00 0.00 C ATOM 406 C SER A 27 9.733 5.699 13.259 1.00 0.00 C ATOM 407 O SER A 27 10.552 5.066 13.927 1.00 0.00 O ATOM 408 CB SER A 27 7.460 6.292 14.119 1.00 0.00 C ATOM 409 OG SER A 27 7.918 6.282 15.460 1.00 0.00 O ATOM 0 H SER A 27 8.482 3.772 14.664 1.00 0.00 H new ATOM 0 HA SER A 27 7.890 5.356 12.232 1.00 0.00 H new ATOM 0 HB2 SER A 27 7.549 7.298 13.708 1.00 0.00 H new ATOM 0 HB3 SER A 27 6.403 6.029 14.091 1.00 0.00 H new ATOM 0 HG SER A 27 7.393 6.918 15.990 1.00 0.00 H new ATOM 415 N PHE A 28 10.065 6.743 12.508 1.00 0.00 N ATOM 416 CA PHE A 28 11.442 7.216 12.421 1.00 0.00 C ATOM 417 C PHE A 28 11.487 8.733 12.267 1.00 0.00 C ATOM 418 O PHE A 28 10.536 9.348 11.785 1.00 0.00 O ATOM 419 CB PHE A 28 12.159 6.551 11.244 1.00 0.00 C ATOM 420 CG PHE A 28 12.124 5.050 11.292 1.00 0.00 C ATOM 421 CD1 PHE A 28 10.964 4.361 10.978 1.00 0.00 C ATOM 422 CD2 PHE A 28 13.252 4.329 11.650 1.00 0.00 C ATOM 423 CE1 PHE A 28 10.929 2.980 11.021 1.00 0.00 C ATOM 424 CE2 PHE A 28 13.222 2.948 11.694 1.00 0.00 C ATOM 425 CZ PHE A 28 12.059 2.272 11.380 1.00 0.00 C ATOM 0 H PHE A 28 9.399 7.278 11.950 1.00 0.00 H new ATOM 0 HA PHE A 28 11.951 6.947 13.346 1.00 0.00 H new ATOM 0 HB2 PHE A 28 11.702 6.888 10.313 1.00 0.00 H new ATOM 0 HB3 PHE A 28 13.197 6.882 11.227 1.00 0.00 H new ATOM 0 HD1 PHE A 28 10.077 4.909 10.696 1.00 0.00 H new ATOM 0 HD2 PHE A 28 14.164 4.852 11.897 1.00 0.00 H new ATOM 0 HE1 PHE A 28 10.018 2.455 10.774 1.00 0.00 H new ATOM 0 HE2 PHE A 28 14.108 2.397 11.974 1.00 0.00 H new ATOM 0 HZ PHE A 28 12.034 1.193 11.415 1.00 0.00 H new ATOM 435 N SER A 29 12.600 9.331 12.682 1.00 0.00 N ATOM 436 CA SER A 29 12.768 10.777 12.594 1.00 0.00 C ATOM 437 C SER A 29 13.117 11.198 11.170 1.00 0.00 C ATOM 438 O SER A 29 12.674 12.244 10.694 1.00 0.00 O ATOM 439 CB SER A 29 13.862 11.243 13.558 1.00 0.00 C ATOM 440 OG SER A 29 13.571 10.849 14.888 1.00 0.00 O ATOM 0 H SER A 29 13.398 8.837 13.082 1.00 0.00 H new ATOM 0 HA SER A 29 11.824 11.246 12.872 1.00 0.00 H new ATOM 0 HB2 SER A 29 14.822 10.825 13.253 1.00 0.00 H new ATOM 0 HB3 SER A 29 13.956 12.328 13.509 1.00 0.00 H new ATOM 0 HG SER A 29 14.285 11.157 15.484 1.00 0.00 H new ATOM 446 N HIS A 30 13.914 10.376 10.494 1.00 0.00 N ATOM 447 CA HIS A 30 14.322 10.662 9.124 1.00 0.00 C ATOM 448 C HIS A 30 13.637 9.714 8.144 1.00 0.00 C ATOM 449 O HIS A 30 13.418 8.542 8.450 1.00 0.00 O ATOM 450 CB HIS A 30 15.840 10.547 8.987 1.00 0.00 C ATOM 451 CG HIS A 30 16.418 11.449 7.940 1.00 0.00 C ATOM 452 ND1 HIS A 30 16.869 10.994 6.720 1.00 0.00 N ATOM 453 CD2 HIS A 30 16.614 12.788 7.936 1.00 0.00 C ATOM 454 CE1 HIS A 30 17.320 12.013 6.011 1.00 0.00 C ATOM 455 NE2 HIS A 30 17.177 13.114 6.727 1.00 0.00 N ATOM 0 H HIS A 30 14.290 9.507 10.873 1.00 0.00 H new ATOM 0 HA HIS A 30 14.020 11.682 8.886 1.00 0.00 H new ATOM 0 HB2 HIS A 30 16.301 10.777 9.947 1.00 0.00 H new ATOM 0 HB3 HIS A 30 16.098 9.515 8.748 1.00 0.00 H new ATOM 0 HD2 HIS A 30 16.372 13.473 8.735 1.00 0.00 H new ATOM 0 HE1 HIS A 30 17.735 11.956 5.016 1.00 0.00 H new ATOM 0 HE2 HIS A 30 17.442 14.053 6.430 1.00 0.00 H new ATOM 463 N SER A 31 13.302 10.229 6.966 1.00 0.00 N ATOM 464 CA SER A 31 12.638 9.430 5.943 1.00 0.00 C ATOM 465 C SER A 31 13.617 8.455 5.295 1.00 0.00 C ATOM 466 O SER A 31 13.247 7.342 4.923 1.00 0.00 O ATOM 467 CB SER A 31 12.022 10.337 4.876 1.00 0.00 C ATOM 468 OG SER A 31 13.023 11.062 4.183 1.00 0.00 O ATOM 0 H SER A 31 13.480 11.196 6.696 1.00 0.00 H new ATOM 0 HA SER A 31 11.845 8.857 6.423 1.00 0.00 H new ATOM 0 HB2 SER A 31 11.449 9.736 4.170 1.00 0.00 H new ATOM 0 HB3 SER A 31 11.324 11.031 5.343 1.00 0.00 H new ATOM 0 HG SER A 31 12.604 11.633 3.506 1.00 0.00 H new ATOM 474 N SER A 32 14.868 8.884 5.163 1.00 0.00 N ATOM 475 CA SER A 32 15.901 8.052 4.556 1.00 0.00 C ATOM 476 C SER A 32 16.053 6.736 5.314 1.00 0.00 C ATOM 477 O SER A 32 16.203 5.674 4.710 1.00 0.00 O ATOM 478 CB SER A 32 17.237 8.797 4.532 1.00 0.00 C ATOM 479 OG SER A 32 18.049 8.353 3.460 1.00 0.00 O ATOM 0 H SER A 32 15.191 9.802 5.468 1.00 0.00 H new ATOM 0 HA SER A 32 15.599 7.829 3.533 1.00 0.00 H new ATOM 0 HB2 SER A 32 17.058 9.868 4.437 1.00 0.00 H new ATOM 0 HB3 SER A 32 17.760 8.643 5.476 1.00 0.00 H new ATOM 0 HG SER A 32 18.896 8.846 3.466 1.00 0.00 H new ATOM 485 N ASP A 33 16.014 6.816 6.639 1.00 0.00 N ATOM 486 CA ASP A 33 16.146 5.632 7.480 1.00 0.00 C ATOM 487 C ASP A 33 14.942 4.710 7.314 1.00 0.00 C ATOM 488 O ASP A 33 15.093 3.498 7.151 1.00 0.00 O ATOM 489 CB ASP A 33 16.294 6.038 8.948 1.00 0.00 C ATOM 490 CG ASP A 33 17.741 6.248 9.347 1.00 0.00 C ATOM 491 OD1 ASP A 33 18.462 5.242 9.513 1.00 0.00 O ATOM 492 OD2 ASP A 33 18.153 7.418 9.494 1.00 0.00 O ATOM 0 H ASP A 33 15.892 7.688 7.154 1.00 0.00 H new ATOM 0 HA ASP A 33 17.040 5.092 7.167 1.00 0.00 H new ATOM 0 HB2 ASP A 33 15.734 6.956 9.126 1.00 0.00 H new ATOM 0 HB3 ASP A 33 15.854 5.268 9.581 1.00 0.00 H new ATOM 497 N LEU A 34 13.748 5.290 7.356 1.00 0.00 N ATOM 498 CA LEU A 34 12.518 4.520 7.211 1.00 0.00 C ATOM 499 C LEU A 34 12.496 3.775 5.880 1.00 0.00 C ATOM 500 O LEU A 34 12.090 2.614 5.814 1.00 0.00 O ATOM 501 CB LEU A 34 11.301 5.442 7.312 1.00 0.00 C ATOM 502 CG LEU A 34 10.026 4.947 6.629 1.00 0.00 C ATOM 503 CD1 LEU A 34 9.387 3.828 7.437 1.00 0.00 C ATOM 504 CD2 LEU A 34 9.045 6.095 6.435 1.00 0.00 C ATOM 0 H LEU A 34 13.605 6.291 7.489 1.00 0.00 H new ATOM 0 HA LEU A 34 12.480 3.788 8.017 1.00 0.00 H new ATOM 0 HB2 LEU A 34 11.083 5.609 8.367 1.00 0.00 H new ATOM 0 HB3 LEU A 34 11.566 6.409 6.885 1.00 0.00 H new ATOM 0 HG LEU A 34 10.292 4.553 5.648 1.00 0.00 H new ATOM 0 HD11 LEU A 34 8.481 3.489 6.935 1.00 0.00 H new ATOM 0 HD12 LEU A 34 10.087 2.997 7.524 1.00 0.00 H new ATOM 0 HD13 LEU A 34 9.135 4.196 8.432 1.00 0.00 H new ATOM 0 HD21 LEU A 34 8.143 5.725 5.947 1.00 0.00 H new ATOM 0 HD22 LEU A 34 8.785 6.519 7.405 1.00 0.00 H new ATOM 0 HD23 LEU A 34 9.503 6.864 5.814 1.00 0.00 H new ATOM 516 N SER A 35 12.938 4.448 4.823 1.00 0.00 N ATOM 517 CA SER A 35 12.968 3.850 3.493 1.00 0.00 C ATOM 518 C SER A 35 13.764 2.548 3.501 1.00 0.00 C ATOM 519 O SER A 35 13.351 1.550 2.910 1.00 0.00 O ATOM 520 CB SER A 35 13.575 4.827 2.485 1.00 0.00 C ATOM 521 OG SER A 35 13.750 4.211 1.220 1.00 0.00 O ATOM 0 H SER A 35 13.280 5.408 4.861 1.00 0.00 H new ATOM 0 HA SER A 35 11.943 3.627 3.198 1.00 0.00 H new ATOM 0 HB2 SER A 35 12.928 5.698 2.383 1.00 0.00 H new ATOM 0 HB3 SER A 35 14.536 5.186 2.854 1.00 0.00 H new ATOM 0 HG SER A 35 14.138 4.856 0.593 1.00 0.00 H new ATOM 527 N LYS A 36 14.908 2.566 4.175 1.00 0.00 N ATOM 528 CA LYS A 36 15.764 1.389 4.263 1.00 0.00 C ATOM 529 C LYS A 36 15.126 0.316 5.139 1.00 0.00 C ATOM 530 O LYS A 36 15.426 -0.870 5.003 1.00 0.00 O ATOM 531 CB LYS A 36 17.136 1.771 4.824 1.00 0.00 C ATOM 532 CG LYS A 36 17.826 2.877 4.044 1.00 0.00 C ATOM 533 CD LYS A 36 18.835 3.619 4.903 1.00 0.00 C ATOM 534 CE LYS A 36 19.959 4.204 4.062 1.00 0.00 C ATOM 535 NZ LYS A 36 19.491 5.345 3.227 1.00 0.00 N ATOM 0 H LYS A 36 15.265 3.384 4.669 1.00 0.00 H new ATOM 0 HA LYS A 36 15.889 0.986 3.258 1.00 0.00 H new ATOM 0 HB2 LYS A 36 17.020 2.087 5.861 1.00 0.00 H new ATOM 0 HB3 LYS A 36 17.776 0.888 4.829 1.00 0.00 H new ATOM 0 HG2 LYS A 36 18.329 2.452 3.176 1.00 0.00 H new ATOM 0 HG3 LYS A 36 17.081 3.578 3.669 1.00 0.00 H new ATOM 0 HD2 LYS A 36 18.333 4.418 5.448 1.00 0.00 H new ATOM 0 HD3 LYS A 36 19.251 2.939 5.647 1.00 0.00 H new ATOM 0 HE2 LYS A 36 20.765 4.539 4.715 1.00 0.00 H new ATOM 0 HE3 LYS A 36 20.372 3.428 3.418 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 20.286 5.716 2.669 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 18.739 5.020 2.586 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 19.120 6.097 3.843 1.00 0.00 H new ATOM 549 N HIS A 37 14.242 0.741 6.038 1.00 0.00 N ATOM 550 CA HIS A 37 13.560 -0.184 6.935 1.00 0.00 C ATOM 551 C HIS A 37 12.543 -1.030 6.173 1.00 0.00 C ATOM 552 O HIS A 37 12.576 -2.259 6.231 1.00 0.00 O ATOM 553 CB HIS A 37 12.862 0.583 8.058 1.00 0.00 C ATOM 554 CG HIS A 37 11.666 -0.126 8.615 1.00 0.00 C ATOM 555 ND1 HIS A 37 11.756 -1.124 9.563 1.00 0.00 N ATOM 556 CD2 HIS A 37 10.346 0.024 8.354 1.00 0.00 C ATOM 557 CE1 HIS A 37 10.544 -1.558 9.859 1.00 0.00 C ATOM 558 NE2 HIS A 37 9.671 -0.877 9.139 1.00 0.00 N ATOM 0 H HIS A 37 13.982 1.719 6.164 1.00 0.00 H new ATOM 0 HA HIS A 37 14.308 -0.848 7.368 1.00 0.00 H new ATOM 0 HB2 HIS A 37 13.575 0.762 8.863 1.00 0.00 H new ATOM 0 HB3 HIS A 37 12.553 1.559 7.683 1.00 0.00 H new ATOM 0 HD2 HIS A 37 9.906 0.723 7.658 1.00 0.00 H new ATOM 0 HE1 HIS A 37 10.307 -2.337 10.569 1.00 0.00 H new ATOM 0 HE2 HIS A 37 8.659 -1.001 9.163 1.00 0.00 H new ATOM 566 N ARG A 38 11.642 -0.363 5.460 1.00 0.00 N ATOM 567 CA ARG A 38 10.615 -1.053 4.689 1.00 0.00 C ATOM 568 C ARG A 38 11.200 -2.261 3.963 1.00 0.00 C ATOM 569 O ARG A 38 10.503 -3.244 3.712 1.00 0.00 O ATOM 570 CB ARG A 38 9.978 -0.098 3.678 1.00 0.00 C ATOM 571 CG ARG A 38 8.757 0.632 4.216 1.00 0.00 C ATOM 572 CD ARG A 38 9.154 1.830 5.065 1.00 0.00 C ATOM 573 NE ARG A 38 9.427 3.011 4.251 1.00 0.00 N ATOM 574 CZ ARG A 38 8.488 3.688 3.599 1.00 0.00 C ATOM 575 NH1 ARG A 38 7.221 3.302 3.666 1.00 0.00 N ATOM 576 NH2 ARG A 38 8.816 4.753 2.879 1.00 0.00 N ATOM 0 H ARG A 38 11.602 0.654 5.400 1.00 0.00 H new ATOM 0 HA ARG A 38 9.849 -1.402 5.382 1.00 0.00 H new ATOM 0 HB2 ARG A 38 10.721 0.636 3.366 1.00 0.00 H new ATOM 0 HB3 ARG A 38 9.692 -0.661 2.789 1.00 0.00 H new ATOM 0 HG2 ARG A 38 8.134 0.964 3.385 1.00 0.00 H new ATOM 0 HG3 ARG A 38 8.155 -0.054 4.812 1.00 0.00 H new ATOM 0 HD2 ARG A 38 8.355 2.054 5.772 1.00 0.00 H new ATOM 0 HD3 ARG A 38 10.039 1.582 5.651 1.00 0.00 H new ATOM 0 HE ARG A 38 10.392 3.334 4.179 1.00 0.00 H new ATOM 0 HH11 ARG A 38 6.966 2.484 4.219 1.00 0.00 H new ATOM 0 HH12 ARG A 38 6.502 3.823 3.165 1.00 0.00 H new ATOM 0 HH21 ARG A 38 9.790 5.052 2.826 1.00 0.00 H new ATOM 0 HH22 ARG A 38 8.095 5.272 2.379 1.00 0.00 H new ATOM 590 N ARG A 39 12.484 -2.180 3.629 1.00 0.00 N ATOM 591 CA ARG A 39 13.162 -3.265 2.931 1.00 0.00 C ATOM 592 C ARG A 39 13.047 -4.570 3.713 1.00 0.00 C ATOM 593 O ARG A 39 12.772 -5.627 3.143 1.00 0.00 O ATOM 594 CB ARG A 39 14.636 -2.917 2.713 1.00 0.00 C ATOM 595 CG ARG A 39 14.852 -1.741 1.776 1.00 0.00 C ATOM 596 CD ARG A 39 16.332 -1.480 1.541 1.00 0.00 C ATOM 597 NE ARG A 39 16.846 -2.234 0.401 1.00 0.00 N ATOM 598 CZ ARG A 39 16.762 -1.815 -0.856 1.00 0.00 C ATOM 599 NH1 ARG A 39 16.186 -0.653 -1.133 1.00 0.00 N ATOM 600 NH2 ARG A 39 17.254 -2.557 -1.839 1.00 0.00 N ATOM 0 H ARG A 39 13.075 -1.374 3.831 1.00 0.00 H new ATOM 0 HA ARG A 39 12.680 -3.398 1.963 1.00 0.00 H new ATOM 0 HB2 ARG A 39 15.094 -2.692 3.676 1.00 0.00 H new ATOM 0 HB3 ARG A 39 15.151 -3.790 2.312 1.00 0.00 H new ATOM 0 HG2 ARG A 39 14.361 -1.938 0.823 1.00 0.00 H new ATOM 0 HG3 ARG A 39 14.386 -0.849 2.196 1.00 0.00 H new ATOM 0 HD2 ARG A 39 16.490 -0.415 1.372 1.00 0.00 H new ATOM 0 HD3 ARG A 39 16.894 -1.748 2.436 1.00 0.00 H new ATOM 0 HE ARG A 39 17.294 -3.132 0.580 1.00 0.00 H new ATOM 0 HH11 ARG A 39 15.807 -0.079 -0.380 1.00 0.00 H new ATOM 0 HH12 ARG A 39 16.122 -0.333 -2.099 1.00 0.00 H new ATOM 0 HH21 ARG A 39 17.698 -3.451 -1.630 1.00 0.00 H new ATOM 0 HH22 ARG A 39 17.189 -2.233 -2.804 1.00 0.00 H new ATOM 614 N THR A 40 13.258 -4.490 5.023 1.00 0.00 N ATOM 615 CA THR A 40 13.180 -5.664 5.883 1.00 0.00 C ATOM 616 C THR A 40 11.881 -6.429 5.653 1.00 0.00 C ATOM 617 O THR A 40 11.759 -7.594 6.032 1.00 0.00 O ATOM 618 CB THR A 40 13.278 -5.278 7.371 1.00 0.00 C ATOM 619 OG1 THR A 40 13.295 -6.458 8.183 1.00 0.00 O ATOM 620 CG2 THR A 40 12.110 -4.392 7.779 1.00 0.00 C ATOM 0 H THR A 40 13.484 -3.624 5.512 1.00 0.00 H new ATOM 0 HA THR A 40 14.025 -6.302 5.624 1.00 0.00 H new ATOM 0 HB THR A 40 14.204 -4.722 7.519 1.00 0.00 H new ATOM 0 HG1 THR A 40 12.844 -7.188 7.709 1.00 0.00 H new ATOM 0 HG21 THR A 40 12.201 -4.133 8.834 1.00 0.00 H new ATOM 0 HG22 THR A 40 12.117 -3.482 7.180 1.00 0.00 H new ATOM 0 HG23 THR A 40 11.174 -4.926 7.616 1.00 0.00 H new ATOM 628 N HIS A 41 10.912 -5.766 5.029 1.00 0.00 N ATOM 629 CA HIS A 41 9.622 -6.384 4.747 1.00 0.00 C ATOM 630 C HIS A 41 9.480 -6.691 3.259 1.00 0.00 C ATOM 631 O HIS A 41 8.873 -7.691 2.876 1.00 0.00 O ATOM 632 CB HIS A 41 8.484 -5.469 5.202 1.00 0.00 C ATOM 633 CG HIS A 41 8.613 -5.014 6.623 1.00 0.00 C ATOM 634 ND1 HIS A 41 8.523 -5.872 7.699 1.00 0.00 N ATOM 635 CD2 HIS A 41 8.829 -3.783 7.142 1.00 0.00 C ATOM 636 CE1 HIS A 41 8.675 -5.187 8.819 1.00 0.00 C ATOM 637 NE2 HIS A 41 8.863 -3.917 8.508 1.00 0.00 N ATOM 0 H HIS A 41 10.996 -4.801 4.709 1.00 0.00 H new ATOM 0 HA HIS A 41 9.567 -7.322 5.300 1.00 0.00 H new ATOM 0 HB2 HIS A 41 8.449 -4.595 4.551 1.00 0.00 H new ATOM 0 HB3 HIS A 41 7.536 -5.994 5.082 1.00 0.00 H new ATOM 0 HD1 HIS A 41 8.364 -6.878 7.640 1.00 0.00 H new ATOM 0 HD2 HIS A 41 8.952 -2.866 6.585 1.00 0.00 H new ATOM 0 HE1 HIS A 41 8.650 -5.596 9.818 1.00 0.00 H new ATOM 703 N PRO A 46 9.613 2.733 -2.812 1.00 0.00 N ATOM 704 CA PRO A 46 9.684 3.357 -1.487 1.00 0.00 C ATOM 705 C PRO A 46 8.360 3.990 -1.072 1.00 0.00 C ATOM 706 O PRO A 46 8.245 4.553 0.016 1.00 0.00 O ATOM 707 CB PRO A 46 10.761 4.431 -1.658 1.00 0.00 C ATOM 708 CG PRO A 46 10.747 4.753 -3.113 1.00 0.00 C ATOM 709 CD PRO A 46 10.397 3.471 -3.817 1.00 0.00 C ATOM 0 HA PRO A 46 9.908 2.631 -0.706 1.00 0.00 H new ATOM 0 HB2 PRO A 46 10.541 5.312 -1.055 1.00 0.00 H new ATOM 0 HB3 PRO A 46 11.738 4.065 -1.343 1.00 0.00 H new ATOM 0 HG2 PRO A 46 10.017 5.531 -3.333 1.00 0.00 H new ATOM 0 HG3 PRO A 46 11.718 5.125 -3.440 1.00 0.00 H new ATOM 0 HD2 PRO A 46 9.818 3.655 -4.722 1.00 0.00 H new ATOM 0 HD3 PRO A 46 11.289 2.920 -4.115 1.00 0.00 H new ATOM 717 N TYR A 47 7.365 3.893 -1.946 1.00 0.00 N ATOM 718 CA TYR A 47 6.049 4.458 -1.671 1.00 0.00 C ATOM 719 C TYR A 47 4.948 3.444 -1.965 1.00 0.00 C ATOM 720 O TYR A 47 5.042 2.665 -2.913 1.00 0.00 O ATOM 721 CB TYR A 47 5.829 5.722 -2.505 1.00 0.00 C ATOM 722 CG TYR A 47 6.969 6.712 -2.416 1.00 0.00 C ATOM 723 CD1 TYR A 47 7.062 7.601 -1.353 1.00 0.00 C ATOM 724 CD2 TYR A 47 7.953 6.757 -3.395 1.00 0.00 C ATOM 725 CE1 TYR A 47 8.101 8.507 -1.268 1.00 0.00 C ATOM 726 CE2 TYR A 47 8.997 7.659 -3.318 1.00 0.00 C ATOM 727 CZ TYR A 47 9.066 8.532 -2.253 1.00 0.00 C ATOM 728 OH TYR A 47 10.103 9.433 -2.172 1.00 0.00 O ATOM 0 H TYR A 47 7.444 3.429 -2.851 1.00 0.00 H new ATOM 0 HA TYR A 47 6.007 4.716 -0.613 1.00 0.00 H new ATOM 0 HB2 TYR A 47 5.685 5.439 -3.548 1.00 0.00 H new ATOM 0 HB3 TYR A 47 4.910 6.208 -2.177 1.00 0.00 H new ATOM 0 HD1 TYR A 47 6.309 7.584 -0.579 1.00 0.00 H new ATOM 0 HD2 TYR A 47 7.901 6.075 -4.231 1.00 0.00 H new ATOM 0 HE1 TYR A 47 8.157 9.192 -0.435 1.00 0.00 H new ATOM 0 HE2 TYR A 47 9.754 7.680 -4.088 1.00 0.00 H new ATOM 0 HH TYR A 47 10.696 9.319 -2.944 1.00 0.00 H new ATOM 738 N LYS A 48 3.903 3.460 -1.144 1.00 0.00 N ATOM 739 CA LYS A 48 2.782 2.545 -1.314 1.00 0.00 C ATOM 740 C LYS A 48 1.560 3.031 -0.540 1.00 0.00 C ATOM 741 O LYS A 48 1.605 3.180 0.681 1.00 0.00 O ATOM 742 CB LYS A 48 3.168 1.140 -0.846 1.00 0.00 C ATOM 743 CG LYS A 48 2.289 0.043 -1.423 1.00 0.00 C ATOM 744 CD LYS A 48 2.388 -1.237 -0.611 1.00 0.00 C ATOM 745 CE LYS A 48 1.408 -2.289 -1.105 1.00 0.00 C ATOM 746 NZ LYS A 48 1.775 -3.654 -0.636 1.00 0.00 N ATOM 0 H LYS A 48 3.810 4.098 -0.353 1.00 0.00 H new ATOM 0 HA LYS A 48 2.530 2.513 -2.374 1.00 0.00 H new ATOM 0 HB2 LYS A 48 4.204 0.946 -1.122 1.00 0.00 H new ATOM 0 HB3 LYS A 48 3.115 1.101 0.242 1.00 0.00 H new ATOM 0 HG2 LYS A 48 1.253 0.381 -1.446 1.00 0.00 H new ATOM 0 HG3 LYS A 48 2.583 -0.155 -2.454 1.00 0.00 H new ATOM 0 HD2 LYS A 48 3.404 -1.629 -0.670 1.00 0.00 H new ATOM 0 HD3 LYS A 48 2.191 -1.019 0.439 1.00 0.00 H new ATOM 0 HE2 LYS A 48 0.405 -2.043 -0.756 1.00 0.00 H new ATOM 0 HE3 LYS A 48 1.379 -2.275 -2.195 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 1.082 -4.342 -0.994 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 2.722 -3.900 -0.990 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 1.778 -3.675 0.404 1.00 0.00 H new ATOM 760 N CYS A 49 0.469 3.276 -1.259 1.00 0.00 N ATOM 761 CA CYS A 49 -0.765 3.744 -0.641 1.00 0.00 C ATOM 762 C CYS A 49 -1.400 2.645 0.206 1.00 0.00 C ATOM 763 O CYS A 49 -1.085 1.466 0.049 1.00 0.00 O ATOM 764 CB CYS A 49 -1.751 4.212 -1.713 1.00 0.00 C ATOM 765 SG CYS A 49 -3.163 5.161 -1.061 1.00 0.00 S ATOM 0 H CYS A 49 0.415 3.158 -2.271 1.00 0.00 H new ATOM 0 HA CYS A 49 -0.521 4.584 0.010 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -1.218 4.827 -2.438 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -2.129 3.341 -2.249 1.00 0.00 H new ATOM 0 HG CYS A 49 -3.167 6.350 -1.587 1.00 0.00 H new ATOM 770 N ASP A 50 -2.297 3.041 1.103 1.00 0.00 N ATOM 771 CA ASP A 50 -2.978 2.090 1.974 1.00 0.00 C ATOM 772 C ASP A 50 -4.429 1.901 1.543 1.00 0.00 C ATOM 773 O ASP A 50 -4.917 0.775 1.454 1.00 0.00 O ATOM 774 CB ASP A 50 -2.923 2.567 3.427 1.00 0.00 C ATOM 775 CG ASP A 50 -3.469 1.537 4.395 1.00 0.00 C ATOM 776 OD1 ASP A 50 -2.745 0.566 4.699 1.00 0.00 O ATOM 777 OD2 ASP A 50 -4.622 1.700 4.849 1.00 0.00 O ATOM 0 H ASP A 50 -2.569 4.014 1.246 1.00 0.00 H new ATOM 0 HA ASP A 50 -2.466 1.131 1.894 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -1.891 2.799 3.691 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -3.493 3.491 3.525 1.00 0.00 H new ATOM 782 N GLU A 51 -5.111 3.010 1.276 1.00 0.00 N ATOM 783 CA GLU A 51 -6.507 2.964 0.856 1.00 0.00 C ATOM 784 C GLU A 51 -6.685 2.032 -0.339 1.00 0.00 C ATOM 785 O GLU A 51 -7.421 1.048 -0.269 1.00 0.00 O ATOM 786 CB GLU A 51 -7.001 4.368 0.500 1.00 0.00 C ATOM 787 CG GLU A 51 -7.138 5.288 1.702 1.00 0.00 C ATOM 788 CD GLU A 51 -8.063 4.725 2.764 1.00 0.00 C ATOM 789 OE1 GLU A 51 -9.244 4.473 2.449 1.00 0.00 O ATOM 790 OE2 GLU A 51 -7.605 4.538 3.911 1.00 0.00 O ATOM 0 H GLU A 51 -4.721 3.950 1.343 1.00 0.00 H new ATOM 0 HA GLU A 51 -7.098 2.578 1.687 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -6.310 4.817 -0.214 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -7.967 4.289 0.002 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -6.154 5.461 2.137 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -7.515 6.256 1.373 1.00 0.00 H new ATOM 797 N CYS A 52 -6.006 2.350 -1.436 1.00 0.00 N ATOM 798 CA CYS A 52 -6.088 1.544 -2.648 1.00 0.00 C ATOM 799 C CYS A 52 -5.110 0.374 -2.590 1.00 0.00 C ATOM 800 O CYS A 52 -5.418 -0.728 -3.042 1.00 0.00 O ATOM 801 CB CYS A 52 -5.799 2.405 -3.879 1.00 0.00 C ATOM 802 SG CYS A 52 -4.073 2.976 -3.998 1.00 0.00 S ATOM 0 H CYS A 52 -5.392 3.161 -1.510 1.00 0.00 H new ATOM 0 HA CYS A 52 -7.100 1.145 -2.722 1.00 0.00 H new ATOM 0 HB2 CYS A 52 -6.044 1.834 -4.774 1.00 0.00 H new ATOM 0 HB3 CYS A 52 -6.458 3.273 -3.865 1.00 0.00 H new ATOM 0 HG CYS A 52 -3.818 3.793 -3.020 1.00 0.00 H new ATOM 807 N GLY A 53 -3.930 0.623 -2.031 1.00 0.00 N ATOM 808 CA GLY A 53 -2.925 -0.418 -1.924 1.00 0.00 C ATOM 809 C GLY A 53 -2.069 -0.527 -3.170 1.00 0.00 C ATOM 810 O GLY A 53 -1.842 -1.623 -3.683 1.00 0.00 O ATOM 0 H GLY A 53 -3.652 1.527 -1.650 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -2.286 -0.215 -1.065 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -3.415 -1.374 -1.738 1.00 0.00 H new ATOM 814 N LYS A 54 -1.592 0.612 -3.660 1.00 0.00 N ATOM 815 CA LYS A 54 -0.756 0.642 -4.854 1.00 0.00 C ATOM 816 C LYS A 54 0.625 1.208 -4.537 1.00 0.00 C ATOM 817 O LYS A 54 0.786 1.986 -3.598 1.00 0.00 O ATOM 818 CB LYS A 54 -1.423 1.478 -5.948 1.00 0.00 C ATOM 819 CG LYS A 54 -0.921 1.161 -7.347 1.00 0.00 C ATOM 820 CD LYS A 54 -1.244 2.281 -8.322 1.00 0.00 C ATOM 821 CE LYS A 54 -0.515 2.096 -9.644 1.00 0.00 C ATOM 822 NZ LYS A 54 0.953 2.303 -9.502 1.00 0.00 N ATOM 0 H LYS A 54 -1.770 1.528 -3.248 1.00 0.00 H new ATOM 0 HA LYS A 54 -0.637 -0.381 -5.210 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -2.500 1.315 -5.912 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -1.253 2.535 -5.741 1.00 0.00 H new ATOM 0 HG2 LYS A 54 0.157 1.000 -7.320 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -1.373 0.232 -7.695 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -2.319 2.312 -8.499 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -0.966 3.239 -7.883 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -0.705 1.093 -10.026 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -0.911 2.797 -10.378 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 1.243 3.128 -10.065 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 1.185 2.467 -8.502 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 1.457 1.458 -9.840 1.00 0.00 H new ATOM 836 N ALA A 55 1.617 0.813 -5.329 1.00 0.00 N ATOM 837 CA ALA A 55 2.982 1.284 -5.135 1.00 0.00 C ATOM 838 C ALA A 55 3.370 2.300 -6.204 1.00 0.00 C ATOM 839 O ALA A 55 2.970 2.180 -7.362 1.00 0.00 O ATOM 840 CB ALA A 55 3.952 0.112 -5.142 1.00 0.00 C ATOM 0 H ALA A 55 1.500 0.168 -6.111 1.00 0.00 H new ATOM 0 HA ALA A 55 3.034 1.778 -4.165 1.00 0.00 H new ATOM 0 HB1 ALA A 55 4.968 0.480 -4.996 1.00 0.00 H new ATOM 0 HB2 ALA A 55 3.696 -0.577 -4.337 1.00 0.00 H new ATOM 0 HB3 ALA A 55 3.888 -0.408 -6.098 1.00 0.00 H new ATOM 846 N PHE A 56 4.150 3.300 -5.809 1.00 0.00 N ATOM 847 CA PHE A 56 4.591 4.338 -6.734 1.00 0.00 C ATOM 848 C PHE A 56 6.099 4.551 -6.635 1.00 0.00 C ATOM 849 O PHE A 56 6.696 4.349 -5.577 1.00 0.00 O ATOM 850 CB PHE A 56 3.859 5.651 -6.446 1.00 0.00 C ATOM 851 CG PHE A 56 2.378 5.484 -6.261 1.00 0.00 C ATOM 852 CD1 PHE A 56 1.860 5.080 -5.041 1.00 0.00 C ATOM 853 CD2 PHE A 56 1.504 5.730 -7.307 1.00 0.00 C ATOM 854 CE1 PHE A 56 0.498 4.925 -4.868 1.00 0.00 C ATOM 855 CE2 PHE A 56 0.140 5.577 -7.140 1.00 0.00 C ATOM 856 CZ PHE A 56 -0.363 5.175 -5.919 1.00 0.00 C ATOM 0 H PHE A 56 4.490 3.414 -4.854 1.00 0.00 H new ATOM 0 HA PHE A 56 4.354 4.012 -7.747 1.00 0.00 H new ATOM 0 HB2 PHE A 56 4.280 6.103 -5.548 1.00 0.00 H new ATOM 0 HB3 PHE A 56 4.038 6.345 -7.267 1.00 0.00 H new ATOM 0 HD1 PHE A 56 2.529 4.884 -4.216 1.00 0.00 H new ATOM 0 HD2 PHE A 56 1.892 6.045 -8.264 1.00 0.00 H new ATOM 0 HE1 PHE A 56 0.107 4.609 -3.912 1.00 0.00 H new ATOM 0 HE2 PHE A 56 -0.531 5.772 -7.964 1.00 0.00 H new ATOM 0 HZ PHE A 56 -1.428 5.056 -5.786 1.00 0.00 H new ATOM 866 N ILE A 57 6.706 4.959 -7.743 1.00 0.00 N ATOM 867 CA ILE A 57 8.143 5.200 -7.782 1.00 0.00 C ATOM 868 C ILE A 57 8.472 6.631 -7.371 1.00 0.00 C ATOM 869 O ILE A 57 9.237 6.858 -6.434 1.00 0.00 O ATOM 870 CB ILE A 57 8.721 4.934 -9.184 1.00 0.00 C ATOM 871 CG1 ILE A 57 8.453 3.488 -9.605 1.00 0.00 C ATOM 872 CG2 ILE A 57 10.214 5.230 -9.207 1.00 0.00 C ATOM 873 CD1 ILE A 57 7.111 3.292 -10.274 1.00 0.00 C ATOM 0 H ILE A 57 6.225 5.130 -8.626 1.00 0.00 H new ATOM 0 HA ILE A 57 8.598 4.508 -7.074 1.00 0.00 H new ATOM 0 HB ILE A 57 8.228 5.597 -9.895 1.00 0.00 H new ATOM 0 HG12 ILE A 57 9.240 3.165 -10.286 1.00 0.00 H new ATOM 0 HG13 ILE A 57 8.509 2.846 -8.726 1.00 0.00 H new ATOM 0 HG21 ILE A 57 10.608 5.037 -10.205 1.00 0.00 H new ATOM 0 HG22 ILE A 57 10.382 6.275 -8.946 1.00 0.00 H new ATOM 0 HG23 ILE A 57 10.723 4.590 -8.486 1.00 0.00 H new ATOM 0 HD11 ILE A 57 6.989 2.243 -10.545 1.00 0.00 H new ATOM 0 HD12 ILE A 57 6.316 3.584 -9.588 1.00 0.00 H new ATOM 0 HD13 ILE A 57 7.059 3.907 -11.172 1.00 0.00 H new ATOM 885 N GLN A 58 7.888 7.593 -8.079 1.00 0.00 N ATOM 886 CA GLN A 58 8.118 9.003 -7.787 1.00 0.00 C ATOM 887 C GLN A 58 7.209 9.481 -6.660 1.00 0.00 C ATOM 888 O GLN A 58 6.189 8.857 -6.365 1.00 0.00 O ATOM 889 CB GLN A 58 7.887 9.849 -9.040 1.00 0.00 C ATOM 890 CG GLN A 58 9.131 10.020 -9.897 1.00 0.00 C ATOM 891 CD GLN A 58 10.285 10.641 -9.134 1.00 0.00 C ATOM 892 OE1 GLN A 58 10.136 11.689 -8.506 1.00 0.00 O ATOM 893 NE2 GLN A 58 11.444 9.995 -9.185 1.00 0.00 N ATOM 0 H GLN A 58 7.253 7.422 -8.858 1.00 0.00 H new ATOM 0 HA GLN A 58 9.153 9.118 -7.466 1.00 0.00 H new ATOM 0 HB2 GLN A 58 7.103 9.387 -9.640 1.00 0.00 H new ATOM 0 HB3 GLN A 58 7.523 10.832 -8.742 1.00 0.00 H new ATOM 0 HG2 GLN A 58 9.437 9.048 -10.284 1.00 0.00 H new ATOM 0 HG3 GLN A 58 8.892 10.645 -10.758 1.00 0.00 H new ATOM 0 HE21 GLN A 58 11.522 9.129 -9.718 1.00 0.00 H new ATOM 0 HE22 GLN A 58 12.256 10.365 -8.691 1.00 0.00 H new ATOM 902 N ARG A 59 7.584 10.592 -6.035 1.00 0.00 N ATOM 903 CA ARG A 59 6.802 11.153 -4.939 1.00 0.00 C ATOM 904 C ARG A 59 5.502 11.763 -5.456 1.00 0.00 C ATOM 905 O ARG A 59 4.411 11.317 -5.101 1.00 0.00 O ATOM 906 CB ARG A 59 7.615 12.214 -4.196 1.00 0.00 C ATOM 907 CG ARG A 59 6.994 12.644 -2.877 1.00 0.00 C ATOM 908 CD ARG A 59 7.486 11.785 -1.723 1.00 0.00 C ATOM 909 NE ARG A 59 8.875 12.075 -1.379 1.00 0.00 N ATOM 910 CZ ARG A 59 9.430 11.742 -0.219 1.00 0.00 C ATOM 911 NH1 ARG A 59 8.717 11.110 0.704 1.00 0.00 N ATOM 912 NH2 ARG A 59 10.701 12.040 0.021 1.00 0.00 N ATOM 0 H ARG A 59 8.424 11.122 -6.268 1.00 0.00 H new ATOM 0 HA ARG A 59 6.556 10.345 -4.250 1.00 0.00 H new ATOM 0 HB2 ARG A 59 8.616 11.826 -4.007 1.00 0.00 H new ATOM 0 HB3 ARG A 59 7.727 13.088 -4.837 1.00 0.00 H new ATOM 0 HG2 ARG A 59 7.236 13.689 -2.683 1.00 0.00 H new ATOM 0 HG3 ARG A 59 5.908 12.576 -2.946 1.00 0.00 H new ATOM 0 HD2 ARG A 59 6.854 11.953 -0.851 1.00 0.00 H new ATOM 0 HD3 ARG A 59 7.390 10.732 -1.988 1.00 0.00 H new ATOM 0 HE ARG A 59 9.451 12.560 -2.067 1.00 0.00 H new ATOM 0 HH11 ARG A 59 7.740 10.879 0.524 1.00 0.00 H new ATOM 0 HH12 ARG A 59 9.146 10.855 1.594 1.00 0.00 H new ATOM 0 HH21 ARG A 59 11.253 12.526 -0.686 1.00 0.00 H new ATOM 0 HH22 ARG A 59 11.125 11.784 0.912 1.00 0.00 H new ATOM 926 N SER A 60 5.627 12.786 -6.296 1.00 0.00 N ATOM 927 CA SER A 60 4.462 13.460 -6.858 1.00 0.00 C ATOM 928 C SER A 60 3.386 12.451 -7.247 1.00 0.00 C ATOM 929 O SER A 60 2.194 12.689 -7.049 1.00 0.00 O ATOM 930 CB SER A 60 4.866 14.288 -8.079 1.00 0.00 C ATOM 931 OG SER A 60 5.463 13.474 -9.073 1.00 0.00 O ATOM 0 H SER A 60 6.523 13.166 -6.602 1.00 0.00 H new ATOM 0 HA SER A 60 4.054 14.124 -6.096 1.00 0.00 H new ATOM 0 HB2 SER A 60 3.988 14.786 -8.491 1.00 0.00 H new ATOM 0 HB3 SER A 60 5.563 15.070 -7.778 1.00 0.00 H new ATOM 0 HG SER A 60 5.710 14.027 -9.843 1.00 0.00 H new ATOM 937 N HIS A 61 3.815 11.322 -7.803 1.00 0.00 N ATOM 938 CA HIS A 61 2.889 10.275 -8.221 1.00 0.00 C ATOM 939 C HIS A 61 1.893 9.956 -7.110 1.00 0.00 C ATOM 940 O HIS A 61 0.694 9.820 -7.357 1.00 0.00 O ATOM 941 CB HIS A 61 3.657 9.012 -8.611 1.00 0.00 C ATOM 942 CG HIS A 61 4.544 9.194 -9.804 1.00 0.00 C ATOM 943 ND1 HIS A 61 5.054 10.316 -10.365 1.00 0.00 N flip ATOM 944 CD2 HIS A 61 5.005 8.143 -10.567 1.00 0.00 C flip ATOM 945 CE1 HIS A 61 5.806 9.926 -11.445 1.00 0.00 C flip ATOM 946 NE2 HIS A 61 5.761 8.609 -11.545 1.00 0.00 N flip ATOM 0 H HIS A 61 4.798 11.109 -7.974 1.00 0.00 H new ATOM 0 HA HIS A 61 2.336 10.637 -9.088 1.00 0.00 H new ATOM 0 HB2 HIS A 61 4.263 8.689 -7.764 1.00 0.00 H new ATOM 0 HB3 HIS A 61 2.945 8.213 -8.817 1.00 0.00 H new ATOM 0 HD2 HIS A 61 4.783 7.101 -10.393 1.00 0.00 H new ATOM 0 HE1 HIS A 61 6.347 10.588 -12.106 1.00 0.00 H new ATOM 0 HE2 HIS A 61 6.230 8.048 -12.256 1.00 0.00 H new ATOM 954 N LEU A 62 2.397 9.838 -5.886 1.00 0.00 N ATOM 955 CA LEU A 62 1.551 9.534 -4.737 1.00 0.00 C ATOM 956 C LEU A 62 0.930 10.805 -4.167 1.00 0.00 C ATOM 957 O LEU A 62 -0.261 10.841 -3.857 1.00 0.00 O ATOM 958 CB LEU A 62 2.364 8.820 -3.656 1.00 0.00 C ATOM 959 CG LEU A 62 1.611 8.471 -2.371 1.00 0.00 C ATOM 960 CD1 LEU A 62 0.758 7.228 -2.574 1.00 0.00 C ATOM 961 CD2 LEU A 62 2.585 8.270 -1.220 1.00 0.00 C ATOM 0 H LEU A 62 3.386 9.948 -5.664 1.00 0.00 H new ATOM 0 HA LEU A 62 0.747 8.878 -5.071 1.00 0.00 H new ATOM 0 HB2 LEU A 62 2.765 7.899 -4.080 1.00 0.00 H new ATOM 0 HB3 LEU A 62 3.216 9.449 -3.395 1.00 0.00 H new ATOM 0 HG LEU A 62 0.952 9.302 -2.121 1.00 0.00 H new ATOM 0 HD11 LEU A 62 0.230 6.994 -1.650 1.00 0.00 H new ATOM 0 HD12 LEU A 62 0.035 7.409 -3.370 1.00 0.00 H new ATOM 0 HD13 LEU A 62 1.397 6.389 -2.848 1.00 0.00 H new ATOM 0 HD21 LEU A 62 2.032 8.022 -0.314 1.00 0.00 H new ATOM 0 HD22 LEU A 62 3.270 7.457 -1.461 1.00 0.00 H new ATOM 0 HD23 LEU A 62 3.153 9.187 -1.059 1.00 0.00 H new ATOM 973 N ILE A 63 1.745 11.847 -4.033 1.00 0.00 N ATOM 974 CA ILE A 63 1.274 13.121 -3.503 1.00 0.00 C ATOM 975 C ILE A 63 -0.062 13.514 -4.124 1.00 0.00 C ATOM 976 O ILE A 63 -1.003 13.875 -3.419 1.00 0.00 O ATOM 977 CB ILE A 63 2.296 14.246 -3.754 1.00 0.00 C ATOM 978 CG1 ILE A 63 3.638 13.900 -3.106 1.00 0.00 C ATOM 979 CG2 ILE A 63 1.768 15.569 -3.219 1.00 0.00 C ATOM 980 CD1 ILE A 63 4.750 14.858 -3.472 1.00 0.00 C ATOM 0 H ILE A 63 2.734 11.834 -4.284 1.00 0.00 H new ATOM 0 HA ILE A 63 1.147 12.990 -2.428 1.00 0.00 H new ATOM 0 HB ILE A 63 2.449 14.346 -4.829 1.00 0.00 H new ATOM 0 HG12 ILE A 63 3.518 13.892 -2.023 1.00 0.00 H new ATOM 0 HG13 ILE A 63 3.926 12.891 -3.402 1.00 0.00 H new ATOM 0 HG21 ILE A 63 2.501 16.355 -3.403 1.00 0.00 H new ATOM 0 HG22 ILE A 63 0.834 15.818 -3.723 1.00 0.00 H new ATOM 0 HG23 ILE A 63 1.590 15.483 -2.147 1.00 0.00 H new ATOM 0 HD11 ILE A 63 5.672 14.552 -2.977 1.00 0.00 H new ATOM 0 HD12 ILE A 63 4.898 14.849 -4.552 1.00 0.00 H new ATOM 0 HD13 ILE A 63 4.483 15.865 -3.151 1.00 0.00 H new ATOM 992 N GLY A 64 -0.137 13.441 -5.449 1.00 0.00 N ATOM 993 CA GLY A 64 -1.363 13.791 -6.143 1.00 0.00 C ATOM 994 C GLY A 64 -2.406 12.693 -6.067 1.00 0.00 C ATOM 995 O GLY A 64 -3.592 12.966 -5.882 1.00 0.00 O ATOM 0 H GLY A 64 0.629 13.146 -6.054 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -1.771 14.706 -5.714 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -1.138 14.002 -7.188 1.00 0.00 H new ATOM 999 N HIS A 65 -1.964 11.448 -6.213 1.00 0.00 N ATOM 1000 CA HIS A 65 -2.868 10.305 -6.161 1.00 0.00 C ATOM 1001 C HIS A 65 -3.730 10.350 -4.903 1.00 0.00 C ATOM 1002 O HIS A 65 -4.946 10.166 -4.964 1.00 0.00 O ATOM 1003 CB HIS A 65 -2.075 8.998 -6.204 1.00 0.00 C ATOM 1004 CG HIS A 65 -2.782 7.848 -5.555 1.00 0.00 C ATOM 1005 ND1 HIS A 65 -3.770 7.120 -6.185 1.00 0.00 N ATOM 1006 CD2 HIS A 65 -2.637 7.299 -4.327 1.00 0.00 C ATOM 1007 CE1 HIS A 65 -4.203 6.175 -5.370 1.00 0.00 C ATOM 1008 NE2 HIS A 65 -3.532 6.261 -4.236 1.00 0.00 N ATOM 0 H HIS A 65 -0.986 11.205 -6.368 1.00 0.00 H new ATOM 0 HA HIS A 65 -3.523 10.352 -7.031 1.00 0.00 H new ATOM 0 HB2 HIS A 65 -1.864 8.745 -7.243 1.00 0.00 H new ATOM 0 HB3 HIS A 65 -1.115 9.149 -5.711 1.00 0.00 H new ATOM 0 HD2 HIS A 65 -1.946 7.618 -3.561 1.00 0.00 H new ATOM 0 HE1 HIS A 65 -4.975 5.454 -5.593 1.00 0.00 H new ATOM 0 HE2 HIS A 65 -3.658 5.655 -3.425 1.00 0.00 H new ATOM 1016 N HIS A 66 -3.092 10.596 -3.763 1.00 0.00 N ATOM 1017 CA HIS A 66 -3.800 10.666 -2.490 1.00 0.00 C ATOM 1018 C HIS A 66 -5.169 11.316 -2.665 1.00 0.00 C ATOM 1019 O HIS A 66 -6.127 10.963 -1.976 1.00 0.00 O ATOM 1020 CB HIS A 66 -2.978 11.449 -1.467 1.00 0.00 C ATOM 1021 CG HIS A 66 -2.025 10.598 -0.685 1.00 0.00 C ATOM 1022 ND1 HIS A 66 -0.658 10.770 -0.722 1.00 0.00 N ATOM 1023 CD2 HIS A 66 -2.250 9.564 0.159 1.00 0.00 C ATOM 1024 CE1 HIS A 66 -0.082 9.878 0.064 1.00 0.00 C ATOM 1025 NE2 HIS A 66 -1.027 9.134 0.611 1.00 0.00 N ATOM 0 H HIS A 66 -2.086 10.750 -3.695 1.00 0.00 H new ATOM 0 HA HIS A 66 -3.944 9.649 -2.126 1.00 0.00 H new ATOM 0 HB2 HIS A 66 -2.417 12.228 -1.984 1.00 0.00 H new ATOM 0 HB3 HIS A 66 -3.656 11.950 -0.776 1.00 0.00 H new ATOM 0 HD2 HIS A 66 -3.212 9.154 0.427 1.00 0.00 H new ATOM 0 HE1 HIS A 66 0.980 9.775 0.231 1.00 0.00 H new ATOM 0 HE2 HIS A 66 -0.873 8.365 1.263 1.00 0.00 H new ATOM 1033 N ARG A 67 -5.254 12.266 -3.590 1.00 0.00 N ATOM 1034 CA ARG A 67 -6.505 12.966 -3.853 1.00 0.00 C ATOM 1035 C ARG A 67 -7.675 11.988 -3.904 1.00 0.00 C ATOM 1036 O ARG A 67 -8.659 12.143 -3.180 1.00 0.00 O ATOM 1037 CB ARG A 67 -6.415 13.738 -5.171 1.00 0.00 C ATOM 1038 CG ARG A 67 -5.500 14.950 -5.106 1.00 0.00 C ATOM 1039 CD ARG A 67 -6.137 16.088 -4.325 1.00 0.00 C ATOM 1040 NE ARG A 67 -7.406 16.511 -4.912 1.00 0.00 N ATOM 1041 CZ ARG A 67 -8.287 17.280 -4.281 1.00 0.00 C ATOM 1042 NH1 ARG A 67 -8.038 17.708 -3.051 1.00 0.00 N ATOM 1043 NH2 ARG A 67 -9.419 17.623 -4.882 1.00 0.00 N ATOM 0 H ARG A 67 -4.471 12.569 -4.170 1.00 0.00 H new ATOM 0 HA ARG A 67 -6.676 13.669 -3.038 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -6.059 13.066 -5.952 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -7.414 14.063 -5.461 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -4.556 14.670 -4.638 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -5.268 15.286 -6.116 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -6.301 15.773 -3.294 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -5.452 16.935 -4.294 1.00 0.00 H new ATOM 0 HE ARG A 67 -7.628 16.199 -5.857 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -7.168 17.447 -2.587 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -8.716 18.298 -2.569 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -9.613 17.296 -5.829 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -10.095 18.213 -4.397 1.00 0.00 H new ATOM 1057 N VAL A 68 -7.562 10.981 -4.764 1.00 0.00 N ATOM 1058 CA VAL A 68 -8.609 9.978 -4.908 1.00 0.00 C ATOM 1059 C VAL A 68 -9.237 9.640 -3.560 1.00 0.00 C ATOM 1060 O VAL A 68 -10.432 9.359 -3.472 1.00 0.00 O ATOM 1061 CB VAL A 68 -8.065 8.686 -5.547 1.00 0.00 C ATOM 1062 CG1 VAL A 68 -7.250 9.008 -6.791 1.00 0.00 C ATOM 1063 CG2 VAL A 68 -7.233 7.904 -4.542 1.00 0.00 C ATOM 0 H VAL A 68 -6.755 10.839 -5.372 1.00 0.00 H new ATOM 0 HA VAL A 68 -9.369 10.406 -5.562 1.00 0.00 H new ATOM 0 HB VAL A 68 -8.910 8.065 -5.846 1.00 0.00 H new ATOM 0 HG11 VAL A 68 -6.874 8.083 -7.229 1.00 0.00 H new ATOM 0 HG12 VAL A 68 -7.881 9.523 -7.516 1.00 0.00 H new ATOM 0 HG13 VAL A 68 -6.411 9.649 -6.520 1.00 0.00 H new ATOM 0 HG21 VAL A 68 -6.857 6.995 -5.010 1.00 0.00 H new ATOM 0 HG22 VAL A 68 -6.394 8.515 -4.210 1.00 0.00 H new ATOM 0 HG23 VAL A 68 -7.852 7.641 -3.684 1.00 0.00 H new