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 140:sc= 0.19! USER MOD Set 1.2: A 52 CYS SG : rot -44:sc= -1.03 USER MOD Set 1.3: A 65 HIS :FLIP no HD1:sc= -1.91 F(o=-5!,f=-2.7) USER MOD Set 2.1: A 21 CYS SG : rot 30:sc= -0.774 USER MOD Set 2.2: A 24 CYS SG : rot -86:sc= 0.992 USER MOD Set 2.3: A 37 HIS : no HD1:sc= -1.65 K(o=-0.9,f=-4.3) USER MOD Set 2.4: A 41 HIS : no HE2:sc= 0.54 K(o=-0.9,f=-3.7) 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= -0.184 X(o=-0.18,f=-0.43) USER MOD Single : A 31 SER OG : rot 180:sc= -0.127 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 LYS NZ :NH3+ 155:sc= -0.11 (180deg=-0.626) USER MOD Single : A 58 GLN : amide:sc= -0.166 K(o=-0.17,f=-2.5) USER MOD Single : A 60 SER OG : rot 180:sc= 0.00728 USER MOD Single : A 61 HIS : no HD1:sc= -1.27 X(o=-1.3,f=-0.81) USER MOD Single : A 66 HIS :FLIP no HD1:sc= -1.77 F(o=-2.4!,f=-1.8) USER MOD ----------------------------------------------------------------- ATOM 285 N TYR A 19 10.135 9.718 14.740 1.00 0.00 N ATOM 286 CA TYR A 19 10.680 9.247 13.472 1.00 0.00 C ATOM 287 C TYR A 19 9.624 8.486 12.675 1.00 0.00 C ATOM 288 O TYR A 19 9.033 7.524 13.164 1.00 0.00 O ATOM 289 CB TYR A 19 11.895 8.350 13.716 1.00 0.00 C ATOM 290 CG TYR A 19 13.115 9.102 14.197 1.00 0.00 C ATOM 291 CD1 TYR A 19 13.118 9.745 15.429 1.00 0.00 C ATOM 292 CD2 TYR A 19 14.265 9.169 13.421 1.00 0.00 C ATOM 293 CE1 TYR A 19 14.231 10.434 15.873 1.00 0.00 C ATOM 294 CE2 TYR A 19 15.383 9.854 13.857 1.00 0.00 C ATOM 295 CZ TYR A 19 15.360 10.485 15.083 1.00 0.00 C ATOM 296 OH TYR A 19 16.471 11.169 15.522 1.00 0.00 O ATOM 0 HA TYR A 19 10.990 10.117 12.893 1.00 0.00 H new ATOM 0 HB2 TYR A 19 11.633 7.590 14.452 1.00 0.00 H new ATOM 0 HB3 TYR A 19 12.142 7.827 12.792 1.00 0.00 H new ATOM 0 HD1 TYR A 19 12.235 9.706 16.050 1.00 0.00 H new ATOM 0 HD2 TYR A 19 14.286 8.677 12.460 1.00 0.00 H new ATOM 0 HE1 TYR A 19 14.216 10.929 16.833 1.00 0.00 H new ATOM 0 HE2 TYR A 19 16.269 9.895 13.241 1.00 0.00 H new ATOM 0 HH TYR A 19 17.180 11.107 14.849 1.00 0.00 H new ATOM 306 N LYS A 20 9.394 8.925 11.442 1.00 0.00 N ATOM 307 CA LYS A 20 8.412 8.287 10.573 1.00 0.00 C ATOM 308 C LYS A 20 9.055 7.832 9.267 1.00 0.00 C ATOM 309 O LYS A 20 10.143 8.285 8.908 1.00 0.00 O ATOM 310 CB LYS A 20 7.259 9.249 10.278 1.00 0.00 C ATOM 311 CG LYS A 20 6.044 8.574 9.667 1.00 0.00 C ATOM 312 CD LYS A 20 4.785 9.399 9.873 1.00 0.00 C ATOM 313 CE LYS A 20 3.632 8.878 9.028 1.00 0.00 C ATOM 314 NZ LYS A 20 2.461 9.797 9.060 1.00 0.00 N ATOM 0 H LYS A 20 9.875 9.721 11.022 1.00 0.00 H new ATOM 0 HA LYS A 20 8.022 7.410 11.090 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.963 9.742 11.204 1.00 0.00 H new ATOM 0 HB3 LYS A 20 7.611 10.027 9.601 1.00 0.00 H new ATOM 0 HG2 LYS A 20 6.209 8.421 8.601 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.911 7.588 10.113 1.00 0.00 H new ATOM 0 HD2 LYS A 20 4.504 9.379 10.926 1.00 0.00 H new ATOM 0 HD3 LYS A 20 4.984 10.439 9.616 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.965 8.750 7.998 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.332 7.895 9.390 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.697 9.406 8.472 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.127 9.899 10.039 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.740 10.728 8.691 1.00 0.00 H new ATOM 328 N CYS A 21 8.377 6.935 8.559 1.00 0.00 N ATOM 329 CA CYS A 21 8.881 6.419 7.292 1.00 0.00 C ATOM 330 C CYS A 21 8.036 6.923 6.125 1.00 0.00 C ATOM 331 O CYS A 21 7.167 6.211 5.622 1.00 0.00 O ATOM 332 CB CYS A 21 8.889 4.890 7.308 1.00 0.00 C ATOM 333 SG CYS A 21 9.865 4.138 5.966 1.00 0.00 S ATOM 0 H CYS A 21 7.476 6.550 8.842 1.00 0.00 H new ATOM 0 HA CYS A 21 9.901 6.779 7.161 1.00 0.00 H new ATOM 0 HB2 CYS A 21 9.284 4.549 8.265 1.00 0.00 H new ATOM 0 HB3 CYS A 21 7.862 4.531 7.241 1.00 0.00 H new ATOM 0 HG CYS A 21 10.842 4.932 5.642 1.00 0.00 H new ATOM 338 N ASP A 22 8.298 8.154 5.701 1.00 0.00 N ATOM 339 CA ASP A 22 7.564 8.753 4.592 1.00 0.00 C ATOM 340 C ASP A 22 7.243 7.709 3.526 1.00 0.00 C ATOM 341 O ASP A 22 6.178 7.746 2.911 1.00 0.00 O ATOM 342 CB ASP A 22 8.371 9.897 3.977 1.00 0.00 C ATOM 343 CG ASP A 22 7.539 10.756 3.045 1.00 0.00 C ATOM 344 OD1 ASP A 22 6.632 11.458 3.537 1.00 0.00 O ATOM 345 OD2 ASP A 22 7.795 10.725 1.822 1.00 0.00 O ATOM 0 H ASP A 22 9.013 8.757 6.108 1.00 0.00 H new ATOM 0 HA ASP A 22 6.626 9.149 4.981 1.00 0.00 H new ATOM 0 HB2 ASP A 22 8.779 10.520 4.773 1.00 0.00 H new ATOM 0 HB3 ASP A 22 9.218 9.486 3.428 1.00 0.00 H new ATOM 350 N GLU A 23 8.171 6.782 3.314 1.00 0.00 N ATOM 351 CA GLU A 23 7.987 5.731 2.321 1.00 0.00 C ATOM 352 C GLU A 23 6.587 5.132 2.416 1.00 0.00 C ATOM 353 O GLU A 23 5.850 5.087 1.430 1.00 0.00 O ATOM 354 CB GLU A 23 9.037 4.633 2.507 1.00 0.00 C ATOM 355 CG GLU A 23 10.467 5.140 2.438 1.00 0.00 C ATOM 356 CD GLU A 23 10.881 5.528 1.032 1.00 0.00 C ATOM 357 OE1 GLU A 23 10.859 4.651 0.143 1.00 0.00 O ATOM 358 OE2 GLU A 23 11.227 6.709 0.820 1.00 0.00 O ATOM 0 H GLU A 23 9.058 6.737 3.816 1.00 0.00 H new ATOM 0 HA GLU A 23 8.107 6.175 1.333 1.00 0.00 H new ATOM 0 HB2 GLU A 23 8.878 4.150 3.471 1.00 0.00 H new ATOM 0 HB3 GLU A 23 8.893 3.871 1.741 1.00 0.00 H new ATOM 0 HG2 GLU A 23 10.575 6.003 3.096 1.00 0.00 H new ATOM 0 HG3 GLU A 23 11.140 4.369 2.811 1.00 0.00 H new ATOM 365 N CYS A 24 6.226 4.673 3.609 1.00 0.00 N ATOM 366 CA CYS A 24 4.915 4.075 3.835 1.00 0.00 C ATOM 367 C CYS A 24 4.087 4.928 4.792 1.00 0.00 C ATOM 368 O CYS A 24 2.897 5.150 4.571 1.00 0.00 O ATOM 369 CB CYS A 24 5.066 2.660 4.396 1.00 0.00 C ATOM 370 SG CYS A 24 6.414 2.481 5.609 1.00 0.00 S ATOM 0 H CYS A 24 6.823 4.704 4.435 1.00 0.00 H new ATOM 0 HA CYS A 24 4.396 4.025 2.878 1.00 0.00 H new ATOM 0 HB2 CYS A 24 4.128 2.365 4.865 1.00 0.00 H new ATOM 0 HB3 CYS A 24 5.240 1.970 3.570 1.00 0.00 H new ATOM 0 HG CYS A 24 7.529 2.240 4.986 1.00 0.00 H new ATOM 375 N GLY A 25 4.725 5.403 5.857 1.00 0.00 N ATOM 376 CA GLY A 25 4.033 6.225 6.832 1.00 0.00 C ATOM 377 C GLY A 25 3.986 5.583 8.204 1.00 0.00 C ATOM 378 O GLY A 25 3.009 5.738 8.938 1.00 0.00 O ATOM 0 H GLY A 25 5.710 5.233 6.062 1.00 0.00 H new ATOM 0 HA2 GLY A 25 4.529 7.193 6.904 1.00 0.00 H new ATOM 0 HA3 GLY A 25 3.016 6.413 6.487 1.00 0.00 H new ATOM 382 N LYS A 26 5.043 4.858 8.553 1.00 0.00 N ATOM 383 CA LYS A 26 5.120 4.188 9.846 1.00 0.00 C ATOM 384 C LYS A 26 6.125 4.882 10.759 1.00 0.00 C ATOM 385 O LYS A 26 7.113 5.451 10.293 1.00 0.00 O ATOM 386 CB LYS A 26 5.512 2.720 9.661 1.00 0.00 C ATOM 387 CG LYS A 26 4.323 1.791 9.487 1.00 0.00 C ATOM 388 CD LYS A 26 4.673 0.593 8.620 1.00 0.00 C ATOM 389 CE LYS A 26 3.430 -0.040 8.016 1.00 0.00 C ATOM 390 NZ LYS A 26 3.762 -1.229 7.182 1.00 0.00 N ATOM 0 H LYS A 26 5.859 4.719 7.958 1.00 0.00 H new ATOM 0 HA LYS A 26 4.136 4.239 10.312 1.00 0.00 H new ATOM 0 HB2 LYS A 26 6.161 2.633 8.790 1.00 0.00 H new ATOM 0 HB3 LYS A 26 6.093 2.396 10.525 1.00 0.00 H new ATOM 0 HG2 LYS A 26 3.983 1.447 10.464 1.00 0.00 H new ATOM 0 HG3 LYS A 26 3.495 2.338 9.036 1.00 0.00 H new ATOM 0 HD2 LYS A 26 5.348 0.904 7.823 1.00 0.00 H new ATOM 0 HD3 LYS A 26 5.205 -0.147 9.218 1.00 0.00 H new ATOM 0 HE2 LYS A 26 2.748 -0.335 8.814 1.00 0.00 H new ATOM 0 HE3 LYS A 26 2.907 0.697 7.406 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 2.888 -1.632 6.788 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 4.392 -0.943 6.405 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 4.238 -1.943 7.769 1.00 0.00 H new ATOM 404 N SER A 27 5.868 4.831 12.062 1.00 0.00 N ATOM 405 CA SER A 27 6.750 5.457 13.040 1.00 0.00 C ATOM 406 C SER A 27 7.339 4.415 13.986 1.00 0.00 C ATOM 407 O SER A 27 6.685 3.429 14.328 1.00 0.00 O ATOM 408 CB SER A 27 5.989 6.515 13.841 1.00 0.00 C ATOM 409 OG SER A 27 4.857 5.954 14.482 1.00 0.00 O ATOM 0 H SER A 27 5.056 4.363 12.465 1.00 0.00 H new ATOM 0 HA SER A 27 7.567 5.937 12.501 1.00 0.00 H new ATOM 0 HB2 SER A 27 6.651 6.957 14.586 1.00 0.00 H new ATOM 0 HB3 SER A 27 5.673 7.320 13.178 1.00 0.00 H new ATOM 0 HG SER A 27 4.389 6.650 14.988 1.00 0.00 H new ATOM 415 N PHE A 28 8.580 4.640 14.405 1.00 0.00 N ATOM 416 CA PHE A 28 9.260 3.720 15.311 1.00 0.00 C ATOM 417 C PHE A 28 9.783 4.456 16.541 1.00 0.00 C ATOM 418 O PHE A 28 9.933 5.678 16.529 1.00 0.00 O ATOM 419 CB PHE A 28 10.415 3.022 14.590 1.00 0.00 C ATOM 420 CG PHE A 28 9.987 2.265 13.366 1.00 0.00 C ATOM 421 CD1 PHE A 28 9.588 2.938 12.222 1.00 0.00 C ATOM 422 CD2 PHE A 28 9.984 0.879 13.358 1.00 0.00 C ATOM 423 CE1 PHE A 28 9.194 2.244 11.094 1.00 0.00 C ATOM 424 CE2 PHE A 28 9.591 0.180 12.232 1.00 0.00 C ATOM 425 CZ PHE A 28 9.195 0.863 11.099 1.00 0.00 C ATOM 0 H PHE A 28 9.135 5.451 14.132 1.00 0.00 H new ATOM 0 HA PHE A 28 8.539 2.971 15.637 1.00 0.00 H new ATOM 0 HB2 PHE A 28 11.158 3.767 14.305 1.00 0.00 H new ATOM 0 HB3 PHE A 28 10.902 2.334 15.281 1.00 0.00 H new ATOM 0 HD1 PHE A 28 9.585 4.018 12.212 1.00 0.00 H new ATOM 0 HD2 PHE A 28 10.292 0.339 14.241 1.00 0.00 H new ATOM 0 HE1 PHE A 28 8.886 2.781 10.209 1.00 0.00 H new ATOM 0 HE2 PHE A 28 9.594 -0.900 12.238 1.00 0.00 H new ATOM 0 HZ PHE A 28 8.887 0.318 10.219 1.00 0.00 H new ATOM 435 N SER A 29 10.059 3.703 17.600 1.00 0.00 N ATOM 436 CA SER A 29 10.562 4.283 18.840 1.00 0.00 C ATOM 437 C SER A 29 12.070 4.503 18.765 1.00 0.00 C ATOM 438 O SER A 29 12.590 5.496 19.274 1.00 0.00 O ATOM 439 CB SER A 29 10.225 3.376 20.026 1.00 0.00 C ATOM 440 OG SER A 29 8.842 3.071 20.058 1.00 0.00 O ATOM 0 H SER A 29 9.943 2.690 17.625 1.00 0.00 H new ATOM 0 HA SER A 29 10.078 5.249 18.982 1.00 0.00 H new ATOM 0 HB2 SER A 29 10.802 2.454 19.958 1.00 0.00 H new ATOM 0 HB3 SER A 29 10.514 3.866 20.956 1.00 0.00 H new ATOM 0 HG SER A 29 8.653 2.489 20.824 1.00 0.00 H new ATOM 446 N HIS A 30 12.766 3.568 18.127 1.00 0.00 N ATOM 447 CA HIS A 30 14.215 3.658 17.984 1.00 0.00 C ATOM 448 C HIS A 30 14.600 3.964 16.540 1.00 0.00 C ATOM 449 O HIS A 30 14.250 3.221 15.623 1.00 0.00 O ATOM 450 CB HIS A 30 14.876 2.355 18.436 1.00 0.00 C ATOM 451 CG HIS A 30 16.208 2.555 19.090 1.00 0.00 C ATOM 452 ND1 HIS A 30 17.321 1.804 18.774 1.00 0.00 N ATOM 453 CD2 HIS A 30 16.603 3.427 20.046 1.00 0.00 C ATOM 454 CE1 HIS A 30 18.343 2.206 19.510 1.00 0.00 C ATOM 455 NE2 HIS A 30 17.934 3.190 20.289 1.00 0.00 N ATOM 0 H HIS A 30 12.351 2.740 17.701 1.00 0.00 H new ATOM 0 HA HIS A 30 14.568 4.473 18.616 1.00 0.00 H new ATOM 0 HB2 HIS A 30 14.212 1.843 19.132 1.00 0.00 H new ATOM 0 HB3 HIS A 30 14.999 1.701 17.573 1.00 0.00 H new ATOM 0 HD2 HIS A 30 15.986 4.171 20.528 1.00 0.00 H new ATOM 0 HE1 HIS A 30 19.343 1.799 19.479 1.00 0.00 H new ATOM 0 HE2 HIS A 30 18.512 3.693 20.962 1.00 0.00 H new ATOM 463 N SER A 31 15.323 5.063 16.345 1.00 0.00 N ATOM 464 CA SER A 31 15.751 5.469 15.012 1.00 0.00 C ATOM 465 C SER A 31 16.441 4.316 14.288 1.00 0.00 C ATOM 466 O SER A 31 16.081 3.972 13.162 1.00 0.00 O ATOM 467 CB SER A 31 16.697 6.669 15.101 1.00 0.00 C ATOM 468 OG SER A 31 17.833 6.365 15.892 1.00 0.00 O ATOM 0 H SER A 31 15.624 5.687 17.093 1.00 0.00 H new ATOM 0 HA SER A 31 14.866 5.754 14.444 1.00 0.00 H new ATOM 0 HB2 SER A 31 17.014 6.961 14.100 1.00 0.00 H new ATOM 0 HB3 SER A 31 16.169 7.521 15.529 1.00 0.00 H new ATOM 0 HG SER A 31 18.423 7.147 15.932 1.00 0.00 H new ATOM 474 N SER A 32 17.434 3.724 14.943 1.00 0.00 N ATOM 475 CA SER A 32 18.178 2.613 14.362 1.00 0.00 C ATOM 476 C SER A 32 17.232 1.610 13.708 1.00 0.00 C ATOM 477 O SER A 32 17.465 1.162 12.585 1.00 0.00 O ATOM 478 CB SER A 32 19.016 1.915 15.436 1.00 0.00 C ATOM 479 OG SER A 32 20.307 2.492 15.529 1.00 0.00 O ATOM 0 H SER A 32 17.742 3.995 15.877 1.00 0.00 H new ATOM 0 HA SER A 32 18.842 3.013 13.596 1.00 0.00 H new ATOM 0 HB2 SER A 32 18.512 1.987 16.400 1.00 0.00 H new ATOM 0 HB3 SER A 32 19.104 0.854 15.201 1.00 0.00 H new ATOM 0 HG SER A 32 20.822 2.030 16.223 1.00 0.00 H new ATOM 485 N ASP A 33 16.165 1.262 14.418 1.00 0.00 N ATOM 486 CA ASP A 33 15.183 0.313 13.907 1.00 0.00 C ATOM 487 C ASP A 33 14.607 0.789 12.578 1.00 0.00 C ATOM 488 O ASP A 33 14.743 0.118 11.554 1.00 0.00 O ATOM 489 CB ASP A 33 14.057 0.116 14.923 1.00 0.00 C ATOM 490 CG ASP A 33 14.430 -0.864 16.019 1.00 0.00 C ATOM 491 OD1 ASP A 33 15.494 -0.677 16.645 1.00 0.00 O ATOM 492 OD2 ASP A 33 13.658 -1.817 16.250 1.00 0.00 O ATOM 0 H ASP A 33 15.958 1.623 15.349 1.00 0.00 H new ATOM 0 HA ASP A 33 15.686 -0.640 13.744 1.00 0.00 H new ATOM 0 HB2 ASP A 33 13.803 1.077 15.370 1.00 0.00 H new ATOM 0 HB3 ASP A 33 13.165 -0.242 14.408 1.00 0.00 H new ATOM 497 N LEU A 34 13.963 1.951 12.600 1.00 0.00 N ATOM 498 CA LEU A 34 13.365 2.518 11.396 1.00 0.00 C ATOM 499 C LEU A 34 14.249 2.266 10.179 1.00 0.00 C ATOM 500 O LEU A 34 13.753 2.013 9.081 1.00 0.00 O ATOM 501 CB LEU A 34 13.138 4.020 11.574 1.00 0.00 C ATOM 502 CG LEU A 34 12.965 4.829 10.288 1.00 0.00 C ATOM 503 CD1 LEU A 34 11.595 4.577 9.679 1.00 0.00 C ATOM 504 CD2 LEU A 34 13.164 6.313 10.561 1.00 0.00 C ATOM 0 H LEU A 34 13.842 2.519 13.438 1.00 0.00 H new ATOM 0 HA LEU A 34 12.405 2.029 11.232 1.00 0.00 H new ATOM 0 HB2 LEU A 34 12.251 4.163 12.191 1.00 0.00 H new ATOM 0 HB3 LEU A 34 13.982 4.432 12.128 1.00 0.00 H new ATOM 0 HG LEU A 34 13.722 4.506 9.574 1.00 0.00 H new ATOM 0 HD11 LEU A 34 11.490 5.161 8.765 1.00 0.00 H new ATOM 0 HD12 LEU A 34 11.489 3.517 9.447 1.00 0.00 H new ATOM 0 HD13 LEU A 34 10.822 4.872 10.388 1.00 0.00 H new ATOM 0 HD21 LEU A 34 13.037 6.874 9.635 1.00 0.00 H new ATOM 0 HD22 LEU A 34 12.430 6.650 11.293 1.00 0.00 H new ATOM 0 HD23 LEU A 34 14.168 6.480 10.951 1.00 0.00 H new ATOM 516 N SER A 35 15.561 2.334 10.382 1.00 0.00 N ATOM 517 CA SER A 35 16.514 2.115 9.300 1.00 0.00 C ATOM 518 C SER A 35 16.365 0.712 8.721 1.00 0.00 C ATOM 519 O SER A 35 16.142 0.543 7.522 1.00 0.00 O ATOM 520 CB SER A 35 17.944 2.322 9.803 1.00 0.00 C ATOM 521 OG SER A 35 18.088 3.587 10.425 1.00 0.00 O ATOM 0 H SER A 35 15.988 2.539 11.285 1.00 0.00 H new ATOM 0 HA SER A 35 16.305 2.838 8.512 1.00 0.00 H new ATOM 0 HB2 SER A 35 18.201 1.534 10.511 1.00 0.00 H new ATOM 0 HB3 SER A 35 18.641 2.242 8.969 1.00 0.00 H new ATOM 0 HG SER A 35 19.010 3.694 10.739 1.00 0.00 H new ATOM 527 N LYS A 36 16.490 -0.293 9.581 1.00 0.00 N ATOM 528 CA LYS A 36 16.368 -1.683 9.157 1.00 0.00 C ATOM 529 C LYS A 36 15.011 -1.937 8.510 1.00 0.00 C ATOM 530 O LYS A 36 14.895 -2.739 7.582 1.00 0.00 O ATOM 531 CB LYS A 36 16.559 -2.620 10.352 1.00 0.00 C ATOM 532 CG LYS A 36 15.264 -2.967 11.066 1.00 0.00 C ATOM 533 CD LYS A 36 15.521 -3.781 12.322 1.00 0.00 C ATOM 534 CE LYS A 36 14.409 -3.595 13.344 1.00 0.00 C ATOM 535 NZ LYS A 36 14.279 -4.775 14.243 1.00 0.00 N ATOM 0 H LYS A 36 16.676 -0.171 10.576 1.00 0.00 H new ATOM 0 HA LYS A 36 17.145 -1.882 8.419 1.00 0.00 H new ATOM 0 HB2 LYS A 36 17.033 -3.540 10.010 1.00 0.00 H new ATOM 0 HB3 LYS A 36 17.242 -2.155 11.062 1.00 0.00 H new ATOM 0 HG2 LYS A 36 14.735 -2.051 11.327 1.00 0.00 H new ATOM 0 HG3 LYS A 36 14.616 -3.529 10.393 1.00 0.00 H new ATOM 0 HD2 LYS A 36 15.605 -4.836 12.062 1.00 0.00 H new ATOM 0 HD3 LYS A 36 16.473 -3.484 12.761 1.00 0.00 H new ATOM 0 HE2 LYS A 36 14.609 -2.705 13.940 1.00 0.00 H new ATOM 0 HE3 LYS A 36 13.465 -3.427 12.827 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 13.511 -4.609 14.925 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 14.063 -5.620 13.677 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 15.172 -4.921 14.756 1.00 0.00 H new ATOM 549 N HIS A 37 13.986 -1.249 9.003 1.00 0.00 N ATOM 550 CA HIS A 37 12.637 -1.400 8.470 1.00 0.00 C ATOM 551 C HIS A 37 12.591 -1.025 6.992 1.00 0.00 C ATOM 552 O HIS A 37 12.082 -1.782 6.165 1.00 0.00 O ATOM 553 CB HIS A 37 11.655 -0.532 9.259 1.00 0.00 C ATOM 554 CG HIS A 37 10.467 -0.095 8.459 1.00 0.00 C ATOM 555 ND1 HIS A 37 9.412 -0.931 8.158 1.00 0.00 N ATOM 556 CD2 HIS A 37 10.168 1.100 7.898 1.00 0.00 C ATOM 557 CE1 HIS A 37 8.518 -0.270 7.445 1.00 0.00 C ATOM 558 NE2 HIS A 37 8.953 0.966 7.274 1.00 0.00 N ATOM 0 H HIS A 37 14.064 -0.582 9.771 1.00 0.00 H new ATOM 0 HA HIS A 37 12.348 -2.446 8.570 1.00 0.00 H new ATOM 0 HB2 HIS A 37 11.311 -1.088 10.131 1.00 0.00 H new ATOM 0 HB3 HIS A 37 12.178 0.350 9.629 1.00 0.00 H new ATOM 0 HD2 HIS A 37 10.773 1.994 7.935 1.00 0.00 H new ATOM 0 HE1 HIS A 37 7.590 -0.671 7.066 1.00 0.00 H new ATOM 0 HE2 HIS A 37 8.465 1.701 6.762 1.00 0.00 H new ATOM 566 N ARG A 38 13.126 0.148 6.667 1.00 0.00 N ATOM 567 CA ARG A 38 13.144 0.623 5.289 1.00 0.00 C ATOM 568 C ARG A 38 13.549 -0.495 4.333 1.00 0.00 C ATOM 569 O ARG A 38 13.142 -0.510 3.172 1.00 0.00 O ATOM 570 CB ARG A 38 14.107 1.804 5.147 1.00 0.00 C ATOM 571 CG ARG A 38 13.446 3.157 5.350 1.00 0.00 C ATOM 572 CD ARG A 38 13.354 3.517 6.824 1.00 0.00 C ATOM 573 NE ARG A 38 13.167 4.952 7.027 1.00 0.00 N ATOM 574 CZ ARG A 38 14.149 5.841 6.928 1.00 0.00 C ATOM 575 NH1 ARG A 38 15.379 5.446 6.630 1.00 0.00 N ATOM 576 NH2 ARG A 38 13.901 7.130 7.126 1.00 0.00 N ATOM 0 H ARG A 38 13.552 0.786 7.339 1.00 0.00 H new ATOM 0 HA ARG A 38 12.137 0.951 5.031 1.00 0.00 H new ATOM 0 HB2 ARG A 38 14.915 1.692 5.870 1.00 0.00 H new ATOM 0 HB3 ARG A 38 14.560 1.775 4.156 1.00 0.00 H new ATOM 0 HG2 ARG A 38 14.014 3.923 4.822 1.00 0.00 H new ATOM 0 HG3 ARG A 38 12.447 3.144 4.915 1.00 0.00 H new ATOM 0 HD2 ARG A 38 12.524 2.976 7.278 1.00 0.00 H new ATOM 0 HD3 ARG A 38 14.262 3.194 7.333 1.00 0.00 H new ATOM 0 HE ARG A 38 12.232 5.289 7.257 1.00 0.00 H new ATOM 0 HH11 ARG A 38 15.574 4.457 6.476 1.00 0.00 H new ATOM 0 HH12 ARG A 38 16.131 6.131 6.555 1.00 0.00 H new ATOM 0 HH21 ARG A 38 12.956 7.438 7.354 1.00 0.00 H new ATOM 0 HH22 ARG A 38 14.656 7.812 7.050 1.00 0.00 H new ATOM 590 N ARG A 39 14.354 -1.429 4.830 1.00 0.00 N ATOM 591 CA ARG A 39 14.816 -2.549 4.020 1.00 0.00 C ATOM 592 C ARG A 39 13.639 -3.270 3.369 1.00 0.00 C ATOM 593 O ARG A 39 13.705 -3.664 2.204 1.00 0.00 O ATOM 594 CB ARG A 39 15.617 -3.530 4.878 1.00 0.00 C ATOM 595 CG ARG A 39 16.889 -2.933 5.459 1.00 0.00 C ATOM 596 CD ARG A 39 17.647 -3.948 6.300 1.00 0.00 C ATOM 597 NE ARG A 39 18.107 -5.083 5.505 1.00 0.00 N ATOM 598 CZ ARG A 39 18.948 -6.006 5.960 1.00 0.00 C ATOM 599 NH1 ARG A 39 19.418 -5.928 7.197 1.00 0.00 N ATOM 600 NH2 ARG A 39 19.320 -7.010 5.176 1.00 0.00 N ATOM 0 H ARG A 39 14.699 -1.432 5.790 1.00 0.00 H new ATOM 0 HA ARG A 39 15.460 -2.155 3.233 1.00 0.00 H new ATOM 0 HB2 ARG A 39 14.987 -3.885 5.693 1.00 0.00 H new ATOM 0 HB3 ARG A 39 15.877 -4.400 4.274 1.00 0.00 H new ATOM 0 HG2 ARG A 39 17.528 -2.579 4.650 1.00 0.00 H new ATOM 0 HG3 ARG A 39 16.639 -2.066 6.071 1.00 0.00 H new ATOM 0 HD2 ARG A 39 18.503 -3.463 6.769 1.00 0.00 H new ATOM 0 HD3 ARG A 39 17.004 -4.306 7.104 1.00 0.00 H new ATOM 0 HE ARG A 39 17.764 -5.172 4.548 1.00 0.00 H new ATOM 0 HH11 ARG A 39 19.134 -5.158 7.803 1.00 0.00 H new ATOM 0 HH12 ARG A 39 20.063 -6.638 7.543 1.00 0.00 H new ATOM 0 HH21 ARG A 39 18.960 -7.074 4.224 1.00 0.00 H new ATOM 0 HH22 ARG A 39 19.966 -7.718 5.526 1.00 0.00 H new ATOM 614 N THR A 40 12.562 -3.441 4.130 1.00 0.00 N ATOM 615 CA THR A 40 11.372 -4.116 3.628 1.00 0.00 C ATOM 616 C THR A 40 10.914 -3.514 2.305 1.00 0.00 C ATOM 617 O THR A 40 10.222 -4.164 1.521 1.00 0.00 O ATOM 618 CB THR A 40 10.214 -4.040 4.641 1.00 0.00 C ATOM 619 OG1 THR A 40 9.066 -4.724 4.126 1.00 0.00 O ATOM 620 CG2 THR A 40 9.855 -2.594 4.945 1.00 0.00 C ATOM 0 H THR A 40 12.490 -3.121 5.096 1.00 0.00 H new ATOM 0 HA THR A 40 11.643 -5.160 3.474 1.00 0.00 H new ATOM 0 HB THR A 40 10.537 -4.519 5.565 1.00 0.00 H new ATOM 0 HG1 THR A 40 8.335 -4.672 4.777 1.00 0.00 H new ATOM 0 HG21 THR A 40 9.035 -2.566 5.663 1.00 0.00 H new ATOM 0 HG22 THR A 40 10.722 -2.084 5.365 1.00 0.00 H new ATOM 0 HG23 THR A 40 9.550 -2.094 4.026 1.00 0.00 H new ATOM 628 N HIS A 41 11.306 -2.267 2.061 1.00 0.00 N ATOM 629 CA HIS A 41 10.936 -1.576 0.830 1.00 0.00 C ATOM 630 C HIS A 41 11.840 -2.001 -0.323 1.00 0.00 C ATOM 631 O HIS A 41 12.839 -1.345 -0.619 1.00 0.00 O ATOM 632 CB HIS A 41 11.018 -0.062 1.026 1.00 0.00 C ATOM 633 CG HIS A 41 10.026 0.468 2.015 1.00 0.00 C ATOM 634 ND1 HIS A 41 8.702 0.082 2.034 1.00 0.00 N ATOM 635 CD2 HIS A 41 10.171 1.359 3.023 1.00 0.00 C ATOM 636 CE1 HIS A 41 8.076 0.713 3.011 1.00 0.00 C ATOM 637 NE2 HIS A 41 8.945 1.495 3.626 1.00 0.00 N ATOM 0 H HIS A 41 11.879 -1.715 2.699 1.00 0.00 H new ATOM 0 HA HIS A 41 9.910 -1.848 0.584 1.00 0.00 H new ATOM 0 HB2 HIS A 41 12.023 0.199 1.356 1.00 0.00 H new ATOM 0 HB3 HIS A 41 10.860 0.430 0.066 1.00 0.00 H new ATOM 0 HD1 HIS A 41 8.273 -0.586 1.394 1.00 0.00 H new ATOM 0 HD2 HIS A 41 11.082 1.868 3.301 1.00 0.00 H new ATOM 0 HE1 HIS A 41 7.031 0.608 3.264 1.00 0.00 H new ATOM 703 N PRO A 46 8.972 3.155 -5.899 1.00 0.00 N ATOM 704 CA PRO A 46 9.272 4.181 -4.895 1.00 0.00 C ATOM 705 C PRO A 46 8.026 4.941 -4.454 1.00 0.00 C ATOM 706 O PRO A 46 8.089 5.795 -3.569 1.00 0.00 O ATOM 707 CB PRO A 46 10.241 5.117 -5.623 1.00 0.00 C ATOM 708 CG PRO A 46 9.926 4.938 -7.068 1.00 0.00 C ATOM 709 CD PRO A 46 9.507 3.503 -7.226 1.00 0.00 C ATOM 0 HA PRO A 46 9.680 3.750 -3.981 1.00 0.00 H new ATOM 0 HB2 PRO A 46 10.100 6.152 -5.312 1.00 0.00 H new ATOM 0 HB3 PRO A 46 11.278 4.858 -5.409 1.00 0.00 H new ATOM 0 HG2 PRO A 46 9.130 5.614 -7.380 1.00 0.00 H new ATOM 0 HG3 PRO A 46 10.795 5.161 -7.687 1.00 0.00 H new ATOM 0 HD2 PRO A 46 8.754 3.388 -8.006 1.00 0.00 H new ATOM 0 HD3 PRO A 46 10.349 2.867 -7.499 1.00 0.00 H new ATOM 717 N TYR A 47 6.896 4.627 -5.076 1.00 0.00 N ATOM 718 CA TYR A 47 5.635 5.282 -4.748 1.00 0.00 C ATOM 719 C TYR A 47 4.665 4.303 -4.096 1.00 0.00 C ATOM 720 O TYR A 47 4.578 3.140 -4.491 1.00 0.00 O ATOM 721 CB TYR A 47 5.004 5.879 -6.008 1.00 0.00 C ATOM 722 CG TYR A 47 5.974 6.676 -6.851 1.00 0.00 C ATOM 723 CD1 TYR A 47 6.223 8.016 -6.581 1.00 0.00 C ATOM 724 CD2 TYR A 47 6.642 6.088 -7.918 1.00 0.00 C ATOM 725 CE1 TYR A 47 7.107 8.747 -7.349 1.00 0.00 C ATOM 726 CE2 TYR A 47 7.530 6.811 -8.691 1.00 0.00 C ATOM 727 CZ TYR A 47 7.759 8.141 -8.403 1.00 0.00 C ATOM 728 OH TYR A 47 8.641 8.866 -9.170 1.00 0.00 O ATOM 0 H TYR A 47 6.827 3.923 -5.811 1.00 0.00 H new ATOM 0 HA TYR A 47 5.845 6.083 -4.039 1.00 0.00 H new ATOM 0 HB2 TYR A 47 4.587 5.073 -6.612 1.00 0.00 H new ATOM 0 HB3 TYR A 47 4.173 6.523 -5.718 1.00 0.00 H new ATOM 0 HD1 TYR A 47 5.716 8.494 -5.756 1.00 0.00 H new ATOM 0 HD2 TYR A 47 6.464 5.048 -8.147 1.00 0.00 H new ATOM 0 HE1 TYR A 47 7.287 9.788 -7.126 1.00 0.00 H new ATOM 0 HE2 TYR A 47 8.042 6.338 -9.516 1.00 0.00 H new ATOM 0 HH TYR A 47 9.015 8.291 -9.870 1.00 0.00 H new ATOM 738 N LYS A 48 3.936 4.781 -3.093 1.00 0.00 N ATOM 739 CA LYS A 48 2.969 3.951 -2.385 1.00 0.00 C ATOM 740 C LYS A 48 2.140 4.788 -1.416 1.00 0.00 C ATOM 741 O LYS A 48 2.614 5.793 -0.885 1.00 0.00 O ATOM 742 CB LYS A 48 3.686 2.833 -1.625 1.00 0.00 C ATOM 743 CG LYS A 48 2.757 1.976 -0.783 1.00 0.00 C ATOM 744 CD LYS A 48 3.389 0.638 -0.440 1.00 0.00 C ATOM 745 CE LYS A 48 2.337 -0.447 -0.267 1.00 0.00 C ATOM 746 NZ LYS A 48 2.872 -1.797 -0.598 1.00 0.00 N ATOM 0 H LYS A 48 3.997 5.740 -2.752 1.00 0.00 H new ATOM 0 HA LYS A 48 2.298 3.509 -3.122 1.00 0.00 H new ATOM 0 HB2 LYS A 48 4.206 2.195 -2.340 1.00 0.00 H new ATOM 0 HB3 LYS A 48 4.445 3.274 -0.979 1.00 0.00 H new ATOM 0 HG2 LYS A 48 2.505 2.506 0.135 1.00 0.00 H new ATOM 0 HG3 LYS A 48 1.824 1.811 -1.322 1.00 0.00 H new ATOM 0 HD2 LYS A 48 4.084 0.350 -1.229 1.00 0.00 H new ATOM 0 HD3 LYS A 48 3.970 0.733 0.478 1.00 0.00 H new ATOM 0 HE2 LYS A 48 1.976 -0.442 0.761 1.00 0.00 H new ATOM 0 HE3 LYS A 48 1.482 -0.229 -0.906 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 2.125 -2.508 -0.467 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 3.193 -1.810 -1.587 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 3.672 -2.017 0.029 1.00 0.00 H new ATOM 760 N CYS A 49 0.900 4.366 -1.188 1.00 0.00 N ATOM 761 CA CYS A 49 0.005 5.075 -0.282 1.00 0.00 C ATOM 762 C CYS A 49 -0.070 4.371 1.070 1.00 0.00 C ATOM 763 O CYS A 49 0.268 3.193 1.188 1.00 0.00 O ATOM 764 CB CYS A 49 -1.393 5.182 -0.893 1.00 0.00 C ATOM 765 SG CYS A 49 -2.653 5.843 0.244 1.00 0.00 S ATOM 0 H CYS A 49 0.493 3.536 -1.619 1.00 0.00 H new ATOM 0 HA CYS A 49 0.404 6.078 -0.128 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -1.344 5.820 -1.775 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -1.707 4.194 -1.231 1.00 0.00 H new ATOM 0 HG CYS A 49 -3.439 6.652 -0.402 1.00 0.00 H new ATOM 770 N ASP A 50 -0.516 5.101 2.086 1.00 0.00 N ATOM 771 CA ASP A 50 -0.637 4.547 3.430 1.00 0.00 C ATOM 772 C ASP A 50 -2.085 4.174 3.735 1.00 0.00 C ATOM 773 O ASP A 50 -2.379 3.034 4.090 1.00 0.00 O ATOM 774 CB ASP A 50 -0.127 5.550 4.466 1.00 0.00 C ATOM 775 CG ASP A 50 0.022 4.934 5.843 1.00 0.00 C ATOM 776 OD1 ASP A 50 -0.678 3.939 6.128 1.00 0.00 O ATOM 777 OD2 ASP A 50 0.839 5.446 6.637 1.00 0.00 O ATOM 0 H ASP A 50 -0.800 6.077 2.005 1.00 0.00 H new ATOM 0 HA ASP A 50 -0.029 3.644 3.480 1.00 0.00 H new ATOM 0 HB2 ASP A 50 0.836 5.945 4.142 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -0.816 6.393 4.521 1.00 0.00 H new ATOM 782 N GLU A 51 -2.983 5.144 3.594 1.00 0.00 N ATOM 783 CA GLU A 51 -4.399 4.917 3.857 1.00 0.00 C ATOM 784 C GLU A 51 -4.845 3.566 3.304 1.00 0.00 C ATOM 785 O GLU A 51 -5.231 2.671 4.056 1.00 0.00 O ATOM 786 CB GLU A 51 -5.241 6.036 3.241 1.00 0.00 C ATOM 787 CG GLU A 51 -5.095 7.370 3.954 1.00 0.00 C ATOM 788 CD GLU A 51 -5.640 7.338 5.369 1.00 0.00 C ATOM 789 OE1 GLU A 51 -6.777 6.857 5.555 1.00 0.00 O ATOM 790 OE2 GLU A 51 -4.930 7.794 6.289 1.00 0.00 O ATOM 0 H GLU A 51 -2.755 6.094 3.299 1.00 0.00 H new ATOM 0 HA GLU A 51 -4.546 4.915 4.937 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -4.958 6.159 2.196 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -6.290 5.739 3.254 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -4.042 7.650 3.980 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -5.616 8.141 3.385 1.00 0.00 H new ATOM 797 N CYS A 52 -4.790 3.427 1.984 1.00 0.00 N ATOM 798 CA CYS A 52 -5.189 2.188 1.327 1.00 0.00 C ATOM 799 C CYS A 52 -4.062 1.160 1.376 1.00 0.00 C ATOM 800 O CYS A 52 -4.281 0.000 1.723 1.00 0.00 O ATOM 801 CB CYS A 52 -5.584 2.460 -0.126 1.00 0.00 C ATOM 802 SG CYS A 52 -4.285 3.276 -1.108 1.00 0.00 S ATOM 0 H CYS A 52 -4.473 4.158 1.347 1.00 0.00 H new ATOM 0 HA CYS A 52 -6.050 1.784 1.860 1.00 0.00 H new ATOM 0 HB2 CYS A 52 -5.846 1.516 -0.603 1.00 0.00 H new ATOM 0 HB3 CYS A 52 -6.479 3.082 -0.138 1.00 0.00 H new ATOM 0 HG CYS A 52 -3.752 4.235 -0.411 1.00 0.00 H new ATOM 807 N GLY A 53 -2.856 1.595 1.026 1.00 0.00 N ATOM 808 CA GLY A 53 -1.713 0.701 1.037 1.00 0.00 C ATOM 809 C GLY A 53 -1.479 0.042 -0.308 1.00 0.00 C ATOM 810 O GLY A 53 -1.590 -1.177 -0.439 1.00 0.00 O ATOM 0 H GLY A 53 -2.650 2.551 0.735 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -0.822 1.259 1.325 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -1.865 -0.069 1.794 1.00 0.00 H new ATOM 814 N LYS A 54 -1.157 0.850 -1.313 1.00 0.00 N ATOM 815 CA LYS A 54 -0.908 0.340 -2.656 1.00 0.00 C ATOM 816 C LYS A 54 0.325 0.997 -3.268 1.00 0.00 C ATOM 817 O LYS A 54 0.532 2.202 -3.126 1.00 0.00 O ATOM 818 CB LYS A 54 -2.125 0.583 -3.550 1.00 0.00 C ATOM 819 CG LYS A 54 -2.019 -0.077 -4.914 1.00 0.00 C ATOM 820 CD LYS A 54 -3.363 -0.112 -5.623 1.00 0.00 C ATOM 821 CE LYS A 54 -3.379 -1.147 -6.737 1.00 0.00 C ATOM 822 NZ LYS A 54 -3.190 -2.528 -6.213 1.00 0.00 N ATOM 0 H LYS A 54 -1.062 1.862 -1.222 1.00 0.00 H new ATOM 0 HA LYS A 54 -0.728 -0.732 -2.582 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -3.017 0.212 -3.044 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -2.258 1.656 -3.684 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -1.298 0.465 -5.526 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -1.641 -1.093 -4.799 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -4.149 -0.339 -4.903 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -3.583 0.872 -6.036 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -4.326 -1.089 -7.274 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -2.591 -0.920 -7.455 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -3.611 -3.211 -6.874 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -2.174 -2.725 -6.112 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -3.653 -2.614 -5.286 1.00 0.00 H new ATOM 836 N ALA A 55 1.140 0.198 -3.949 1.00 0.00 N ATOM 837 CA ALA A 55 2.349 0.704 -4.586 1.00 0.00 C ATOM 838 C ALA A 55 2.082 1.104 -6.033 1.00 0.00 C ATOM 839 O ALA A 55 1.147 0.609 -6.662 1.00 0.00 O ATOM 840 CB ALA A 55 3.456 -0.338 -4.520 1.00 0.00 C ATOM 0 H ALA A 55 0.985 -0.802 -4.074 1.00 0.00 H new ATOM 0 HA ALA A 55 2.670 1.594 -4.044 1.00 0.00 H new ATOM 0 HB1 ALA A 55 4.353 0.053 -5.000 1.00 0.00 H new ATOM 0 HB2 ALA A 55 3.674 -0.572 -3.478 1.00 0.00 H new ATOM 0 HB3 ALA A 55 3.135 -1.243 -5.035 1.00 0.00 H new ATOM 846 N PHE A 56 2.909 2.003 -6.555 1.00 0.00 N ATOM 847 CA PHE A 56 2.761 2.471 -7.929 1.00 0.00 C ATOM 848 C PHE A 56 4.124 2.728 -8.566 1.00 0.00 C ATOM 849 O PHE A 56 5.055 3.184 -7.902 1.00 0.00 O ATOM 850 CB PHE A 56 1.920 3.748 -7.967 1.00 0.00 C ATOM 851 CG PHE A 56 0.710 3.696 -7.078 1.00 0.00 C ATOM 852 CD1 PHE A 56 0.807 4.016 -5.734 1.00 0.00 C ATOM 853 CD2 PHE A 56 -0.525 3.326 -7.587 1.00 0.00 C ATOM 854 CE1 PHE A 56 -0.304 3.967 -4.914 1.00 0.00 C ATOM 855 CE2 PHE A 56 -1.640 3.276 -6.772 1.00 0.00 C ATOM 856 CZ PHE A 56 -1.530 3.598 -5.434 1.00 0.00 C ATOM 0 H PHE A 56 3.689 2.422 -6.048 1.00 0.00 H new ATOM 0 HA PHE A 56 2.254 1.692 -8.499 1.00 0.00 H new ATOM 0 HB2 PHE A 56 2.542 4.592 -7.671 1.00 0.00 H new ATOM 0 HB3 PHE A 56 1.600 3.932 -8.993 1.00 0.00 H new ATOM 0 HD1 PHE A 56 1.762 4.307 -5.322 1.00 0.00 H new ATOM 0 HD2 PHE A 56 -0.617 3.074 -8.633 1.00 0.00 H new ATOM 0 HE1 PHE A 56 -0.214 4.217 -3.867 1.00 0.00 H new ATOM 0 HE2 PHE A 56 -2.596 2.985 -7.181 1.00 0.00 H new ATOM 0 HZ PHE A 56 -2.400 3.562 -4.795 1.00 0.00 H new ATOM 866 N ILE A 57 4.232 2.430 -9.856 1.00 0.00 N ATOM 867 CA ILE A 57 5.480 2.629 -10.583 1.00 0.00 C ATOM 868 C ILE A 57 5.697 4.103 -10.910 1.00 0.00 C ATOM 869 O ILE A 57 6.741 4.671 -10.590 1.00 0.00 O ATOM 870 CB ILE A 57 5.505 1.816 -11.891 1.00 0.00 C ATOM 871 CG1 ILE A 57 5.363 0.322 -11.592 1.00 0.00 C ATOM 872 CG2 ILE A 57 6.789 2.088 -12.660 1.00 0.00 C ATOM 873 CD1 ILE A 57 4.841 -0.482 -12.762 1.00 0.00 C ATOM 0 H ILE A 57 3.471 2.050 -10.419 1.00 0.00 H new ATOM 0 HA ILE A 57 6.283 2.281 -9.933 1.00 0.00 H new ATOM 0 HB ILE A 57 4.662 2.125 -12.509 1.00 0.00 H new ATOM 0 HG12 ILE A 57 6.334 -0.074 -11.294 1.00 0.00 H new ATOM 0 HG13 ILE A 57 4.691 0.192 -10.744 1.00 0.00 H new ATOM 0 HG21 ILE A 57 6.791 1.506 -13.582 1.00 0.00 H new ATOM 0 HG22 ILE A 57 6.851 3.149 -12.901 1.00 0.00 H new ATOM 0 HG23 ILE A 57 7.646 1.804 -12.049 1.00 0.00 H new ATOM 0 HD11 ILE A 57 4.766 -1.532 -12.478 1.00 0.00 H new ATOM 0 HD12 ILE A 57 3.856 -0.112 -13.047 1.00 0.00 H new ATOM 0 HD13 ILE A 57 5.524 -0.382 -13.606 1.00 0.00 H new ATOM 885 N GLN A 58 4.704 4.715 -11.546 1.00 0.00 N ATOM 886 CA GLN A 58 4.787 6.123 -11.915 1.00 0.00 C ATOM 887 C GLN A 58 4.005 6.990 -10.934 1.00 0.00 C ATOM 888 O GLN A 58 2.896 6.640 -10.530 1.00 0.00 O ATOM 889 CB GLN A 58 4.257 6.333 -13.334 1.00 0.00 C ATOM 890 CG GLN A 58 5.210 5.853 -14.417 1.00 0.00 C ATOM 891 CD GLN A 58 6.377 6.798 -14.627 1.00 0.00 C ATOM 892 OE1 GLN A 58 6.630 7.683 -13.809 1.00 0.00 O ATOM 893 NE2 GLN A 58 7.097 6.615 -15.728 1.00 0.00 N ATOM 0 H GLN A 58 3.833 4.258 -11.816 1.00 0.00 H new ATOM 0 HA GLN A 58 5.835 6.420 -11.879 1.00 0.00 H new ATOM 0 HB2 GLN A 58 3.307 5.809 -13.439 1.00 0.00 H new ATOM 0 HB3 GLN A 58 4.054 7.393 -13.484 1.00 0.00 H new ATOM 0 HG2 GLN A 58 5.589 4.866 -14.151 1.00 0.00 H new ATOM 0 HG3 GLN A 58 4.664 5.742 -15.354 1.00 0.00 H new ATOM 0 HE21 GLN A 58 6.852 5.869 -16.379 1.00 0.00 H new ATOM 0 HE22 GLN A 58 7.895 7.220 -15.922 1.00 0.00 H new ATOM 902 N ARG A 59 4.589 8.121 -10.554 1.00 0.00 N ATOM 903 CA ARG A 59 3.947 9.037 -9.619 1.00 0.00 C ATOM 904 C ARG A 59 2.528 9.368 -10.071 1.00 0.00 C ATOM 905 O ARG A 59 1.564 9.143 -9.339 1.00 0.00 O ATOM 906 CB ARG A 59 4.765 10.322 -9.487 1.00 0.00 C ATOM 907 CG ARG A 59 4.095 11.386 -8.633 1.00 0.00 C ATOM 908 CD ARG A 59 4.322 11.134 -7.150 1.00 0.00 C ATOM 909 NE ARG A 59 3.954 12.289 -6.336 1.00 0.00 N ATOM 910 CZ ARG A 59 3.748 12.228 -5.025 1.00 0.00 C ATOM 911 NH1 ARG A 59 3.875 11.074 -4.384 1.00 0.00 N ATOM 912 NH2 ARG A 59 3.415 13.322 -4.353 1.00 0.00 N ATOM 0 H ARG A 59 5.507 8.425 -10.879 1.00 0.00 H new ATOM 0 HA ARG A 59 3.895 8.547 -8.647 1.00 0.00 H new ATOM 0 HB2 ARG A 59 5.737 10.081 -9.056 1.00 0.00 H new ATOM 0 HB3 ARG A 59 4.949 10.729 -10.481 1.00 0.00 H new ATOM 0 HG2 ARG A 59 4.485 12.368 -8.900 1.00 0.00 H new ATOM 0 HG3 ARG A 59 3.025 11.401 -8.841 1.00 0.00 H new ATOM 0 HD2 ARG A 59 3.739 10.269 -6.836 1.00 0.00 H new ATOM 0 HD3 ARG A 59 5.371 10.890 -6.980 1.00 0.00 H new ATOM 0 HE ARG A 59 3.849 13.192 -6.799 1.00 0.00 H new ATOM 0 HH11 ARG A 59 4.131 10.231 -4.898 1.00 0.00 H new ATOM 0 HH12 ARG A 59 3.716 11.030 -3.377 1.00 0.00 H new ATOM 0 HH21 ARG A 59 3.317 14.211 -4.843 1.00 0.00 H new ATOM 0 HH22 ARG A 59 3.257 13.274 -3.346 1.00 0.00 H new ATOM 926 N SER A 60 2.408 9.906 -11.281 1.00 0.00 N ATOM 927 CA SER A 60 1.107 10.273 -11.829 1.00 0.00 C ATOM 928 C SER A 60 0.029 9.295 -11.370 1.00 0.00 C ATOM 929 O SER A 60 -1.031 9.701 -10.893 1.00 0.00 O ATOM 930 CB SER A 60 1.165 10.306 -13.357 1.00 0.00 C ATOM 931 OG SER A 60 2.254 11.092 -13.809 1.00 0.00 O ATOM 0 H SER A 60 3.196 10.097 -11.900 1.00 0.00 H new ATOM 0 HA SER A 60 0.852 11.267 -11.461 1.00 0.00 H new ATOM 0 HB2 SER A 60 1.260 9.291 -13.742 1.00 0.00 H new ATOM 0 HB3 SER A 60 0.232 10.710 -13.751 1.00 0.00 H new ATOM 0 HG SER A 60 2.270 11.096 -14.789 1.00 0.00 H new ATOM 937 N HIS A 61 0.308 8.004 -11.519 1.00 0.00 N ATOM 938 CA HIS A 61 -0.637 6.966 -11.120 1.00 0.00 C ATOM 939 C HIS A 61 -1.214 7.259 -9.739 1.00 0.00 C ATOM 940 O HIS A 61 -2.427 7.192 -9.534 1.00 0.00 O ATOM 941 CB HIS A 61 0.045 5.598 -11.121 1.00 0.00 C ATOM 942 CG HIS A 61 0.501 5.157 -12.478 1.00 0.00 C ATOM 943 ND1 HIS A 61 0.809 3.847 -12.780 1.00 0.00 N ATOM 944 CD2 HIS A 61 0.700 5.860 -13.617 1.00 0.00 C ATOM 945 CE1 HIS A 61 1.178 3.764 -14.045 1.00 0.00 C ATOM 946 NE2 HIS A 61 1.121 4.972 -14.576 1.00 0.00 N ATOM 0 H HIS A 61 1.180 7.651 -11.913 1.00 0.00 H new ATOM 0 HA HIS A 61 -1.454 6.956 -11.841 1.00 0.00 H new ATOM 0 HB2 HIS A 61 0.904 5.629 -10.450 1.00 0.00 H new ATOM 0 HB3 HIS A 61 -0.646 4.856 -10.720 1.00 0.00 H new ATOM 0 HD2 HIS A 61 0.555 6.922 -13.748 1.00 0.00 H new ATOM 0 HE1 HIS A 61 1.476 2.862 -14.558 1.00 0.00 H new ATOM 0 HE2 HIS A 61 1.352 5.207 -15.541 1.00 0.00 H new ATOM 954 N LEU A 62 -0.339 7.585 -8.794 1.00 0.00 N ATOM 955 CA LEU A 62 -0.761 7.887 -7.431 1.00 0.00 C ATOM 956 C LEU A 62 -1.384 9.278 -7.350 1.00 0.00 C ATOM 957 O LEU A 62 -2.375 9.484 -6.650 1.00 0.00 O ATOM 958 CB LEU A 62 0.429 7.792 -6.474 1.00 0.00 C ATOM 959 CG LEU A 62 0.149 8.161 -5.017 1.00 0.00 C ATOM 960 CD1 LEU A 62 -0.677 7.077 -4.342 1.00 0.00 C ATOM 961 CD2 LEU A 62 1.452 8.387 -4.265 1.00 0.00 C ATOM 0 H LEU A 62 0.668 7.647 -8.947 1.00 0.00 H new ATOM 0 HA LEU A 62 -1.513 7.154 -7.139 1.00 0.00 H new ATOM 0 HB2 LEU A 62 0.812 6.772 -6.502 1.00 0.00 H new ATOM 0 HB3 LEU A 62 1.222 8.441 -6.846 1.00 0.00 H new ATOM 0 HG LEU A 62 -0.423 9.089 -5.000 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -0.867 7.356 -3.306 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -1.626 6.963 -4.867 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -0.131 6.134 -4.369 1.00 0.00 H new ATOM 0 HD21 LEU A 62 1.234 8.649 -3.230 1.00 0.00 H new ATOM 0 HD22 LEU A 62 2.050 7.476 -4.291 1.00 0.00 H new ATOM 0 HD23 LEU A 62 2.007 9.199 -4.735 1.00 0.00 H new ATOM 973 N ILE A 63 -0.796 10.226 -8.072 1.00 0.00 N ATOM 974 CA ILE A 63 -1.295 11.596 -8.084 1.00 0.00 C ATOM 975 C ILE A 63 -2.820 11.625 -8.048 1.00 0.00 C ATOM 976 O ILE A 63 -3.419 12.182 -7.129 1.00 0.00 O ATOM 977 CB ILE A 63 -0.807 12.362 -9.327 1.00 0.00 C ATOM 978 CG1 ILE A 63 0.722 12.398 -9.363 1.00 0.00 C ATOM 979 CG2 ILE A 63 -1.376 13.773 -9.337 1.00 0.00 C ATOM 980 CD1 ILE A 63 1.342 12.975 -8.110 1.00 0.00 C ATOM 0 H ILE A 63 0.026 10.071 -8.656 1.00 0.00 H new ATOM 0 HA ILE A 63 -0.903 12.083 -7.191 1.00 0.00 H new ATOM 0 HB ILE A 63 -1.160 11.843 -10.218 1.00 0.00 H new ATOM 0 HG12 ILE A 63 1.098 11.386 -9.512 1.00 0.00 H new ATOM 0 HG13 ILE A 63 1.043 12.987 -10.222 1.00 0.00 H new ATOM 0 HG21 ILE A 63 -1.022 14.302 -10.222 1.00 0.00 H new ATOM 0 HG22 ILE A 63 -2.465 13.726 -9.354 1.00 0.00 H new ATOM 0 HG23 ILE A 63 -1.049 14.303 -8.442 1.00 0.00 H new ATOM 0 HD11 ILE A 63 2.428 12.969 -8.206 1.00 0.00 H new ATOM 0 HD12 ILE A 63 0.995 13.999 -7.971 1.00 0.00 H new ATOM 0 HD13 ILE A 63 1.050 12.373 -7.249 1.00 0.00 H new ATOM 992 N GLY A 64 -3.442 11.020 -9.055 1.00 0.00 N ATOM 993 CA GLY A 64 -4.891 10.987 -9.119 1.00 0.00 C ATOM 994 C GLY A 64 -5.500 10.116 -8.038 1.00 0.00 C ATOM 995 O GLY A 64 -6.419 10.537 -7.335 1.00 0.00 O ATOM 0 H GLY A 64 -2.968 10.552 -9.828 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -5.279 12.001 -9.025 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -5.200 10.617 -10.096 1.00 0.00 H new ATOM 999 N HIS A 65 -4.988 8.896 -7.905 1.00 0.00 N ATOM 1000 CA HIS A 65 -5.488 7.962 -6.903 1.00 0.00 C ATOM 1001 C HIS A 65 -5.814 8.687 -5.600 1.00 0.00 C ATOM 1002 O HIS A 65 -6.877 8.482 -5.013 1.00 0.00 O ATOM 1003 CB HIS A 65 -4.460 6.861 -6.643 1.00 0.00 C ATOM 1004 CG HIS A 65 -4.544 6.275 -5.267 1.00 0.00 C ATOM 1005 ND1 HIS A 65 -3.936 6.636 -4.113 1.00 0.00 N flip ATOM 1006 CD2 HIS A 65 -5.325 5.181 -4.961 1.00 0.00 C flip ATOM 1007 CE1 HIS A 65 -4.359 5.764 -3.140 1.00 0.00 C flip ATOM 1008 NE2 HIS A 65 -5.197 4.896 -3.678 1.00 0.00 N flip ATOM 0 H HIS A 65 -4.227 8.532 -8.479 1.00 0.00 H new ATOM 0 HA HIS A 65 -6.403 7.511 -7.287 1.00 0.00 H new ATOM 0 HB2 HIS A 65 -4.598 6.066 -7.376 1.00 0.00 H new ATOM 0 HB3 HIS A 65 -3.460 7.266 -6.796 1.00 0.00 H new ATOM 0 HD2 HIS A 65 -5.945 4.641 -5.661 1.00 0.00 H new ATOM 0 HE1 HIS A 65 -4.056 5.785 -2.104 1.00 0.00 H new ATOM 0 HE2 HIS A 65 -5.665 4.135 -3.186 1.00 0.00 H new ATOM 1016 N HIS A 66 -4.893 9.535 -5.153 1.00 0.00 N ATOM 1017 CA HIS A 66 -5.082 10.290 -3.920 1.00 0.00 C ATOM 1018 C HIS A 66 -6.550 10.659 -3.730 1.00 0.00 C ATOM 1019 O HIS A 66 -7.086 10.564 -2.625 1.00 0.00 O ATOM 1020 CB HIS A 66 -4.224 11.555 -3.934 1.00 0.00 C ATOM 1021 CG HIS A 66 -2.798 11.315 -3.542 1.00 0.00 C ATOM 1022 ND1 HIS A 66 -2.246 11.035 -2.339 1.00 0.00 N flip ATOM 1023 CD2 HIS A 66 -1.754 11.352 -4.442 1.00 0.00 C flip ATOM 1024 CE1 HIS A 66 -0.892 10.909 -2.531 1.00 0.00 C flip ATOM 1025 NE2 HIS A 66 -0.621 11.104 -3.809 1.00 0.00 N flip ATOM 0 H HIS A 66 -4.008 9.716 -5.627 1.00 0.00 H new ATOM 0 HA HIS A 66 -4.772 9.660 -3.086 1.00 0.00 H new ATOM 0 HB2 HIS A 66 -4.249 11.991 -4.933 1.00 0.00 H new ATOM 0 HB3 HIS A 66 -4.660 12.288 -3.255 1.00 0.00 H new ATOM 0 HD2 HIS A 66 -1.848 11.552 -5.499 1.00 0.00 H new ATOM 0 HE1 HIS A 66 -0.167 10.687 -1.762 1.00 0.00 H new ATOM 0 HE2 HIS A 66 0.305 11.069 -4.235 1.00 0.00 H new ATOM 1033 N ARG A 67 -7.194 11.082 -4.813 1.00 0.00 N ATOM 1034 CA ARG A 67 -8.599 11.468 -4.764 1.00 0.00 C ATOM 1035 C ARG A 67 -9.373 10.583 -3.791 1.00 0.00 C ATOM 1036 O ARG A 67 -10.075 11.078 -2.909 1.00 0.00 O ATOM 1037 CB ARG A 67 -9.223 11.378 -6.158 1.00 0.00 C ATOM 1038 CG ARG A 67 -8.737 12.455 -7.114 1.00 0.00 C ATOM 1039 CD ARG A 67 -9.169 12.169 -8.543 1.00 0.00 C ATOM 1040 NE ARG A 67 -10.509 12.678 -8.823 1.00 0.00 N ATOM 1041 CZ ARG A 67 -10.935 12.997 -10.040 1.00 0.00 C ATOM 1042 NH1 ARG A 67 -10.130 12.859 -11.085 1.00 0.00 N ATOM 1043 NH2 ARG A 67 -12.168 13.455 -10.214 1.00 0.00 N ATOM 0 H ARG A 67 -6.765 11.166 -5.735 1.00 0.00 H new ATOM 0 HA ARG A 67 -8.655 12.499 -4.414 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -9.001 10.399 -6.584 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -10.307 11.447 -6.067 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -9.128 13.423 -6.802 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -7.650 12.520 -7.068 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -8.458 12.622 -9.234 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -9.145 11.094 -8.720 1.00 0.00 H new ATOM 0 HE ARG A 67 -11.153 12.795 -8.041 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -9.181 12.507 -10.955 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -10.459 13.105 -12.019 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -12.790 13.562 -9.413 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -12.494 13.700 -11.149 1.00 0.00 H new ATOM 1057 N VAL A 68 -9.240 9.271 -3.958 1.00 0.00 N ATOM 1058 CA VAL A 68 -9.925 8.317 -3.095 1.00 0.00 C ATOM 1059 C VAL A 68 -10.010 8.834 -1.663 1.00 0.00 C ATOM 1060 O VAL A 68 -11.077 8.817 -1.047 1.00 0.00 O ATOM 1061 CB VAL A 68 -9.216 6.950 -3.094 1.00 0.00 C ATOM 1062 CG1 VAL A 68 -9.164 6.375 -4.501 1.00 0.00 C ATOM 1063 CG2 VAL A 68 -7.817 7.077 -2.509 1.00 0.00 C ATOM 0 H VAL A 68 -8.664 8.845 -4.684 1.00 0.00 H new ATOM 0 HA VAL A 68 -10.932 8.195 -3.495 1.00 0.00 H new ATOM 0 HB VAL A 68 -9.786 6.264 -2.468 1.00 0.00 H new ATOM 0 HG11 VAL A 68 -8.660 5.409 -4.481 1.00 0.00 H new ATOM 0 HG12 VAL A 68 -10.178 6.247 -4.879 1.00 0.00 H new ATOM 0 HG13 VAL A 68 -8.617 7.056 -5.153 1.00 0.00 H new ATOM 0 HG21 VAL A 68 -7.330 6.102 -2.516 1.00 0.00 H new ATOM 0 HG22 VAL A 68 -7.235 7.778 -3.107 1.00 0.00 H new ATOM 0 HG23 VAL A 68 -7.883 7.443 -1.484 1.00 0.00 H new