USER MOD reduce.3.24.130724 H: found=0, std=0, add=363, rem=0, adj=16 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 58 GLN :FLIP amide:sc= -0.179 X(o=-4,f=-3.7) USER MOD Set 1.2: A 61 HIS : no HD1:sc= -3.5! C(o=-3.7!,f=-4!) USER MOD Set 2.1: A 49 CYS SG : rot -155:sc= -0.997 USER MOD Set 2.2: A 52 CYS SG : rot -171:sc= -1.06 USER MOD Set 2.3: A 65 HIS :FLIP no HE2:sc= -1.33 F(o=-5.1,f=-3.4) USER MOD Set 3.1: A 21 CYS SG : rot 18:sc= -1.64 USER MOD Set 3.2: A 24 CYS SG : rot -56:sc= -0.458 USER MOD Set 3.3: A 37 HIS : no HD1:sc= -2.12 K(o=-5.3,f=-9.9!) USER MOD Set 3.4: A 41 HIS : no HD1:sc= -1.1 X(o=-5.3,f=-5.8) USER MOD Set 4.1: A 30 HIS : no HD1:sc=8.78e-05 K(o=8.8e-05,f=-2.1) USER MOD Set 4.2: A 32 SER OG : rot 180:sc= 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+ 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 31 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= -0.186 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 LYS NZ :NH3+ -174:sc= 0.705 (180deg=0.664) USER MOD Single : A 60 SER OG : rot 180:sc= 0 USER MOD Single : A 66 HIS : no HD1:sc= -2.47! X(o=-2.5!,f=-2) USER MOD ----------------------------------------------------------------- ATOM 285 N TYR A 19 11.815 9.509 13.852 1.00 0.00 N ATOM 286 CA TYR A 19 12.106 8.848 12.584 1.00 0.00 C ATOM 287 C TYR A 19 10.827 8.614 11.786 1.00 0.00 C ATOM 288 O TYR A 19 9.803 8.208 12.336 1.00 0.00 O ATOM 289 CB TYR A 19 12.818 7.517 12.830 1.00 0.00 C ATOM 290 CG TYR A 19 13.956 7.613 13.821 1.00 0.00 C ATOM 291 CD1 TYR A 19 14.975 8.541 13.649 1.00 0.00 C ATOM 292 CD2 TYR A 19 14.013 6.775 14.927 1.00 0.00 C ATOM 293 CE1 TYR A 19 16.018 8.632 14.551 1.00 0.00 C ATOM 294 CE2 TYR A 19 15.051 6.859 15.835 1.00 0.00 C ATOM 295 CZ TYR A 19 16.051 7.789 15.643 1.00 0.00 C ATOM 296 OH TYR A 19 17.087 7.876 16.544 1.00 0.00 O ATOM 0 HA TYR A 19 12.760 9.500 12.005 1.00 0.00 H new ATOM 0 HB2 TYR A 19 12.093 6.788 13.192 1.00 0.00 H new ATOM 0 HB3 TYR A 19 13.203 7.140 11.883 1.00 0.00 H new ATOM 0 HD1 TYR A 19 14.952 9.203 12.796 1.00 0.00 H new ATOM 0 HD2 TYR A 19 13.232 6.045 15.080 1.00 0.00 H new ATOM 0 HE1 TYR A 19 16.803 9.359 14.402 1.00 0.00 H new ATOM 0 HE2 TYR A 19 15.079 6.200 16.690 1.00 0.00 H new ATOM 0 HH TYR A 19 16.959 7.213 17.255 1.00 0.00 H new ATOM 306 N LYS A 20 10.894 8.874 10.485 1.00 0.00 N ATOM 307 CA LYS A 20 9.744 8.691 9.607 1.00 0.00 C ATOM 308 C LYS A 20 10.178 8.161 8.244 1.00 0.00 C ATOM 309 O LYS A 20 10.965 8.797 7.542 1.00 0.00 O ATOM 310 CB LYS A 20 8.991 10.012 9.437 1.00 0.00 C ATOM 311 CG LYS A 20 7.693 9.877 8.659 1.00 0.00 C ATOM 312 CD LYS A 20 6.918 11.184 8.636 1.00 0.00 C ATOM 313 CE LYS A 20 5.575 11.023 7.941 1.00 0.00 C ATOM 314 NZ LYS A 20 4.798 12.293 7.935 1.00 0.00 N ATOM 0 H LYS A 20 11.733 9.212 10.015 1.00 0.00 H new ATOM 0 HA LYS A 20 9.081 7.958 10.067 1.00 0.00 H new ATOM 0 HB2 LYS A 20 8.773 10.426 10.422 1.00 0.00 H new ATOM 0 HB3 LYS A 20 9.638 10.726 8.927 1.00 0.00 H new ATOM 0 HG2 LYS A 20 7.911 9.564 7.638 1.00 0.00 H new ATOM 0 HG3 LYS A 20 7.078 9.096 9.107 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.761 11.533 9.657 1.00 0.00 H new ATOM 0 HD3 LYS A 20 7.505 11.947 8.124 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.734 10.690 6.915 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.997 10.246 8.442 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.889 12.142 7.452 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.624 12.598 8.914 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 5.338 13.028 7.434 1.00 0.00 H new ATOM 328 N CYS A 21 9.660 6.994 7.876 1.00 0.00 N ATOM 329 CA CYS A 21 9.993 6.380 6.596 1.00 0.00 C ATOM 330 C CYS A 21 9.389 7.170 5.439 1.00 0.00 C ATOM 331 O CYS A 21 8.404 6.748 4.833 1.00 0.00 O ATOM 332 CB CYS A 21 9.494 4.934 6.556 1.00 0.00 C ATOM 333 SG CYS A 21 10.168 3.953 5.177 1.00 0.00 S ATOM 0 H CYS A 21 9.008 6.455 8.446 1.00 0.00 H new ATOM 0 HA CYS A 21 11.078 6.387 6.490 1.00 0.00 H new ATOM 0 HB2 CYS A 21 9.752 4.446 7.496 1.00 0.00 H new ATOM 0 HB3 CYS A 21 8.406 4.938 6.487 1.00 0.00 H new ATOM 0 HG CYS A 21 11.225 4.542 4.702 1.00 0.00 H new ATOM 338 N ASP A 22 9.986 8.318 5.139 1.00 0.00 N ATOM 339 CA ASP A 22 9.508 9.167 4.054 1.00 0.00 C ATOM 340 C ASP A 22 8.960 8.325 2.906 1.00 0.00 C ATOM 341 O ASP A 22 8.014 8.725 2.228 1.00 0.00 O ATOM 342 CB ASP A 22 10.636 10.068 3.548 1.00 0.00 C ATOM 343 CG ASP A 22 11.859 9.281 3.123 1.00 0.00 C ATOM 344 OD1 ASP A 22 12.533 8.708 4.005 1.00 0.00 O ATOM 345 OD2 ASP A 22 12.143 9.237 1.908 1.00 0.00 O ATOM 0 H ASP A 22 10.802 8.682 5.632 1.00 0.00 H new ATOM 0 HA ASP A 22 8.702 9.790 4.442 1.00 0.00 H new ATOM 0 HB2 ASP A 22 10.276 10.657 2.705 1.00 0.00 H new ATOM 0 HB3 ASP A 22 10.915 10.771 4.333 1.00 0.00 H new ATOM 350 N GLU A 23 9.561 7.159 2.694 1.00 0.00 N ATOM 351 CA GLU A 23 9.134 6.262 1.627 1.00 0.00 C ATOM 352 C GLU A 23 7.621 6.059 1.660 1.00 0.00 C ATOM 353 O GLU A 23 6.938 6.234 0.651 1.00 0.00 O ATOM 354 CB GLU A 23 9.843 4.912 1.750 1.00 0.00 C ATOM 355 CG GLU A 23 11.359 5.018 1.746 1.00 0.00 C ATOM 356 CD GLU A 23 12.038 3.675 1.928 1.00 0.00 C ATOM 357 OE1 GLU A 23 11.844 3.050 2.992 1.00 0.00 O ATOM 358 OE2 GLU A 23 12.765 3.249 1.006 1.00 0.00 O ATOM 0 H GLU A 23 10.345 6.813 3.247 1.00 0.00 H new ATOM 0 HA GLU A 23 9.402 6.719 0.674 1.00 0.00 H new ATOM 0 HB2 GLU A 23 9.524 4.426 2.672 1.00 0.00 H new ATOM 0 HB3 GLU A 23 9.530 4.270 0.926 1.00 0.00 H new ATOM 0 HG2 GLU A 23 11.686 5.462 0.806 1.00 0.00 H new ATOM 0 HG3 GLU A 23 11.675 5.691 2.543 1.00 0.00 H new ATOM 365 N CYS A 24 7.105 5.688 2.827 1.00 0.00 N ATOM 366 CA CYS A 24 5.675 5.460 2.993 1.00 0.00 C ATOM 367 C CYS A 24 5.036 6.582 3.807 1.00 0.00 C ATOM 368 O CYS A 24 4.024 7.155 3.406 1.00 0.00 O ATOM 369 CB CYS A 24 5.429 4.114 3.678 1.00 0.00 C ATOM 370 SG CYS A 24 6.495 3.809 5.123 1.00 0.00 S ATOM 0 H CYS A 24 7.656 5.539 3.672 1.00 0.00 H new ATOM 0 HA CYS A 24 5.217 5.446 2.004 1.00 0.00 H new ATOM 0 HB2 CYS A 24 4.386 4.063 3.992 1.00 0.00 H new ATOM 0 HB3 CYS A 24 5.582 3.316 2.952 1.00 0.00 H new ATOM 0 HG CYS A 24 7.742 3.903 4.770 1.00 0.00 H new ATOM 375 N GLY A 25 5.636 6.890 4.953 1.00 0.00 N ATOM 376 CA GLY A 25 5.112 7.942 5.804 1.00 0.00 C ATOM 377 C GLY A 25 4.804 7.453 7.206 1.00 0.00 C ATOM 378 O GLY A 25 3.951 8.014 7.894 1.00 0.00 O ATOM 0 H GLY A 25 6.475 6.430 5.307 1.00 0.00 H new ATOM 0 HA2 GLY A 25 5.835 8.756 5.857 1.00 0.00 H new ATOM 0 HA3 GLY A 25 4.205 8.349 5.357 1.00 0.00 H new ATOM 382 N LYS A 26 5.500 6.404 7.631 1.00 0.00 N ATOM 383 CA LYS A 26 5.297 5.838 8.960 1.00 0.00 C ATOM 384 C LYS A 26 6.420 6.254 9.905 1.00 0.00 C ATOM 385 O LYS A 26 7.540 6.522 9.473 1.00 0.00 O ATOM 386 CB LYS A 26 5.221 4.312 8.881 1.00 0.00 C ATOM 387 CG LYS A 26 4.342 3.690 9.952 1.00 0.00 C ATOM 388 CD LYS A 26 4.408 2.173 9.916 1.00 0.00 C ATOM 389 CE LYS A 26 3.611 1.553 11.053 1.00 0.00 C ATOM 390 NZ LYS A 26 4.355 1.602 12.342 1.00 0.00 N ATOM 0 H LYS A 26 6.210 5.928 7.074 1.00 0.00 H new ATOM 0 HA LYS A 26 4.355 6.222 9.352 1.00 0.00 H new ATOM 0 HB2 LYS A 26 4.841 4.026 7.900 1.00 0.00 H new ATOM 0 HB3 LYS A 26 6.227 3.902 8.965 1.00 0.00 H new ATOM 0 HG2 LYS A 26 4.656 4.045 10.933 1.00 0.00 H new ATOM 0 HG3 LYS A 26 3.311 4.014 9.811 1.00 0.00 H new ATOM 0 HD2 LYS A 26 4.022 1.814 8.962 1.00 0.00 H new ATOM 0 HD3 LYS A 26 5.447 1.851 9.981 1.00 0.00 H new ATOM 0 HE2 LYS A 26 2.662 2.079 11.161 1.00 0.00 H new ATOM 0 HE3 LYS A 26 3.375 0.517 10.809 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 3.779 1.170 13.092 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 5.249 1.079 12.247 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 4.558 2.592 12.588 1.00 0.00 H new ATOM 404 N SER A 27 6.111 6.303 11.197 1.00 0.00 N ATOM 405 CA SER A 27 7.094 6.688 12.203 1.00 0.00 C ATOM 406 C SER A 27 7.294 5.571 13.223 1.00 0.00 C ATOM 407 O SER A 27 6.341 4.902 13.623 1.00 0.00 O ATOM 408 CB SER A 27 6.653 7.969 12.914 1.00 0.00 C ATOM 409 OG SER A 27 5.516 7.736 13.727 1.00 0.00 O ATOM 0 H SER A 27 5.189 6.081 11.571 1.00 0.00 H new ATOM 0 HA SER A 27 8.042 6.869 11.697 1.00 0.00 H new ATOM 0 HB2 SER A 27 7.471 8.348 13.527 1.00 0.00 H new ATOM 0 HB3 SER A 27 6.425 8.738 12.176 1.00 0.00 H new ATOM 0 HG SER A 27 5.255 8.570 14.172 1.00 0.00 H new ATOM 415 N PHE A 28 8.541 5.374 13.639 1.00 0.00 N ATOM 416 CA PHE A 28 8.868 4.337 14.611 1.00 0.00 C ATOM 417 C PHE A 28 9.530 4.940 15.846 1.00 0.00 C ATOM 418 O PHE A 28 10.138 6.008 15.779 1.00 0.00 O ATOM 419 CB PHE A 28 9.790 3.292 13.982 1.00 0.00 C ATOM 420 CG PHE A 28 9.242 2.689 12.720 1.00 0.00 C ATOM 421 CD1 PHE A 28 9.326 3.372 11.517 1.00 0.00 C ATOM 422 CD2 PHE A 28 8.641 1.441 12.737 1.00 0.00 C ATOM 423 CE1 PHE A 28 8.822 2.820 10.354 1.00 0.00 C ATOM 424 CE2 PHE A 28 8.136 0.884 11.577 1.00 0.00 C ATOM 425 CZ PHE A 28 8.226 1.575 10.384 1.00 0.00 C ATOM 0 H PHE A 28 9.341 5.919 13.318 1.00 0.00 H new ATOM 0 HA PHE A 28 7.940 3.854 14.917 1.00 0.00 H new ATOM 0 HB2 PHE A 28 10.754 3.753 13.766 1.00 0.00 H new ATOM 0 HB3 PHE A 28 9.972 2.497 14.706 1.00 0.00 H new ATOM 0 HD1 PHE A 28 9.790 4.347 11.488 1.00 0.00 H new ATOM 0 HD2 PHE A 28 8.566 0.897 13.667 1.00 0.00 H new ATOM 0 HE1 PHE A 28 8.894 3.362 9.423 1.00 0.00 H new ATOM 0 HE2 PHE A 28 7.671 -0.091 11.603 1.00 0.00 H new ATOM 0 HZ PHE A 28 7.831 1.142 9.477 1.00 0.00 H new ATOM 435 N SER A 29 9.408 4.247 16.973 1.00 0.00 N ATOM 436 CA SER A 29 9.991 4.714 18.226 1.00 0.00 C ATOM 437 C SER A 29 11.487 4.421 18.271 1.00 0.00 C ATOM 438 O SER A 29 12.281 5.249 18.720 1.00 0.00 O ATOM 439 CB SER A 29 9.293 4.053 19.416 1.00 0.00 C ATOM 440 OG SER A 29 7.899 4.305 19.395 1.00 0.00 O ATOM 0 H SER A 29 8.910 3.359 17.045 1.00 0.00 H new ATOM 0 HA SER A 29 9.848 5.793 18.285 1.00 0.00 H new ATOM 0 HB2 SER A 29 9.472 2.978 19.395 1.00 0.00 H new ATOM 0 HB3 SER A 29 9.719 4.429 20.346 1.00 0.00 H new ATOM 0 HG SER A 29 7.476 3.870 20.165 1.00 0.00 H new ATOM 446 N HIS A 30 11.866 3.236 17.803 1.00 0.00 N ATOM 447 CA HIS A 30 13.267 2.832 17.790 1.00 0.00 C ATOM 448 C HIS A 30 13.811 2.804 16.364 1.00 0.00 C ATOM 449 O HIS A 30 13.228 2.177 15.480 1.00 0.00 O ATOM 450 CB HIS A 30 13.430 1.456 18.437 1.00 0.00 C ATOM 451 CG HIS A 30 14.732 1.283 19.157 1.00 0.00 C ATOM 452 ND1 HIS A 30 15.875 0.816 18.543 1.00 0.00 N ATOM 453 CD2 HIS A 30 15.068 1.518 20.446 1.00 0.00 C ATOM 454 CE1 HIS A 30 16.858 0.770 19.424 1.00 0.00 C ATOM 455 NE2 HIS A 30 16.395 1.192 20.587 1.00 0.00 N ATOM 0 H HIS A 30 11.223 2.539 17.428 1.00 0.00 H new ATOM 0 HA HIS A 30 13.836 3.564 18.363 1.00 0.00 H new ATOM 0 HB2 HIS A 30 12.612 1.294 19.139 1.00 0.00 H new ATOM 0 HB3 HIS A 30 13.345 0.689 17.667 1.00 0.00 H new ATOM 0 HD2 HIS A 30 14.415 1.892 21.220 1.00 0.00 H new ATOM 0 HE1 HIS A 30 17.868 0.443 19.227 1.00 0.00 H new ATOM 0 HE2 HIS A 30 16.935 1.264 21.449 1.00 0.00 H new ATOM 463 N SER A 31 14.930 3.488 16.149 1.00 0.00 N ATOM 464 CA SER A 31 15.549 3.546 14.831 1.00 0.00 C ATOM 465 C SER A 31 15.673 2.150 14.227 1.00 0.00 C ATOM 466 O SER A 31 15.472 1.960 13.028 1.00 0.00 O ATOM 467 CB SER A 31 16.930 4.199 14.920 1.00 0.00 C ATOM 468 OG SER A 31 17.774 3.489 15.809 1.00 0.00 O ATOM 0 H SER A 31 15.426 4.010 16.871 1.00 0.00 H new ATOM 0 HA SER A 31 14.911 4.148 14.184 1.00 0.00 H new ATOM 0 HB2 SER A 31 17.385 4.231 13.930 1.00 0.00 H new ATOM 0 HB3 SER A 31 16.827 5.230 15.257 1.00 0.00 H new ATOM 0 HG SER A 31 18.651 3.925 15.847 1.00 0.00 H new ATOM 474 N SER A 32 16.006 1.176 15.068 1.00 0.00 N ATOM 475 CA SER A 32 16.162 -0.202 14.619 1.00 0.00 C ATOM 476 C SER A 32 14.938 -0.657 13.829 1.00 0.00 C ATOM 477 O SER A 32 15.043 -1.031 12.661 1.00 0.00 O ATOM 478 CB SER A 32 16.384 -1.129 15.816 1.00 0.00 C ATOM 479 OG SER A 32 17.633 -0.874 16.434 1.00 0.00 O ATOM 0 H SER A 32 16.173 1.316 16.064 1.00 0.00 H new ATOM 0 HA SER A 32 17.033 -0.249 13.966 1.00 0.00 H new ATOM 0 HB2 SER A 32 15.581 -0.991 16.541 1.00 0.00 H new ATOM 0 HB3 SER A 32 16.342 -2.168 15.488 1.00 0.00 H new ATOM 0 HG SER A 32 17.750 -1.478 17.197 1.00 0.00 H new ATOM 485 N ASP A 33 13.778 -0.622 14.476 1.00 0.00 N ATOM 486 CA ASP A 33 12.533 -1.030 13.835 1.00 0.00 C ATOM 487 C ASP A 33 12.452 -0.488 12.411 1.00 0.00 C ATOM 488 O ASP A 33 12.331 -1.250 11.451 1.00 0.00 O ATOM 489 CB ASP A 33 11.333 -0.542 14.648 1.00 0.00 C ATOM 490 CG ASP A 33 11.272 -1.173 16.025 1.00 0.00 C ATOM 491 OD1 ASP A 33 12.305 -1.168 16.727 1.00 0.00 O ATOM 492 OD2 ASP A 33 10.191 -1.672 16.402 1.00 0.00 O ATOM 0 H ASP A 33 13.674 -0.316 15.443 1.00 0.00 H new ATOM 0 HA ASP A 33 12.515 -2.119 13.792 1.00 0.00 H new ATOM 0 HB2 ASP A 33 11.384 0.542 14.750 1.00 0.00 H new ATOM 0 HB3 ASP A 33 10.415 -0.769 14.107 1.00 0.00 H new ATOM 497 N LEU A 34 12.519 0.832 12.281 1.00 0.00 N ATOM 498 CA LEU A 34 12.452 1.477 10.974 1.00 0.00 C ATOM 499 C LEU A 34 13.335 0.752 9.964 1.00 0.00 C ATOM 500 O LEU A 34 12.857 0.283 8.931 1.00 0.00 O ATOM 501 CB LEU A 34 12.880 2.942 11.084 1.00 0.00 C ATOM 502 CG LEU A 34 13.366 3.597 9.791 1.00 0.00 C ATOM 503 CD1 LEU A 34 12.234 3.685 8.778 1.00 0.00 C ATOM 504 CD2 LEU A 34 13.937 4.979 10.075 1.00 0.00 C ATOM 0 H LEU A 34 12.620 1.477 13.065 1.00 0.00 H new ATOM 0 HA LEU A 34 11.420 1.432 10.626 1.00 0.00 H new ATOM 0 HB2 LEU A 34 12.037 3.518 11.465 1.00 0.00 H new ATOM 0 HB3 LEU A 34 13.676 3.013 11.825 1.00 0.00 H new ATOM 0 HG LEU A 34 14.157 2.978 9.369 1.00 0.00 H new ATOM 0 HD11 LEU A 34 12.599 4.154 7.864 1.00 0.00 H new ATOM 0 HD12 LEU A 34 11.870 2.683 8.551 1.00 0.00 H new ATOM 0 HD13 LEU A 34 11.421 4.281 9.192 1.00 0.00 H new ATOM 0 HD21 LEU A 34 14.278 5.430 9.143 1.00 0.00 H new ATOM 0 HD22 LEU A 34 13.166 5.607 10.521 1.00 0.00 H new ATOM 0 HD23 LEU A 34 14.777 4.891 10.764 1.00 0.00 H new ATOM 516 N SER A 35 14.625 0.661 10.271 1.00 0.00 N ATOM 517 CA SER A 35 15.575 -0.006 9.388 1.00 0.00 C ATOM 518 C SER A 35 14.999 -1.317 8.861 1.00 0.00 C ATOM 519 O SER A 35 14.967 -1.554 7.654 1.00 0.00 O ATOM 520 CB SER A 35 16.888 -0.273 10.127 1.00 0.00 C ATOM 521 OG SER A 35 17.818 -0.939 9.290 1.00 0.00 O ATOM 0 H SER A 35 15.036 1.040 11.124 1.00 0.00 H new ATOM 0 HA SER A 35 15.770 0.651 8.541 1.00 0.00 H new ATOM 0 HB2 SER A 35 17.314 0.670 10.471 1.00 0.00 H new ATOM 0 HB3 SER A 35 16.694 -0.877 11.013 1.00 0.00 H new ATOM 0 HG SER A 35 18.649 -1.097 9.785 1.00 0.00 H new ATOM 527 N LYS A 36 14.546 -2.167 9.777 1.00 0.00 N ATOM 528 CA LYS A 36 13.970 -3.454 9.407 1.00 0.00 C ATOM 529 C LYS A 36 12.728 -3.266 8.541 1.00 0.00 C ATOM 530 O LYS A 36 12.481 -4.041 7.617 1.00 0.00 O ATOM 531 CB LYS A 36 13.613 -4.255 10.661 1.00 0.00 C ATOM 532 CG LYS A 36 14.790 -4.483 11.594 1.00 0.00 C ATOM 533 CD LYS A 36 14.521 -5.618 12.566 1.00 0.00 C ATOM 534 CE LYS A 36 15.607 -5.714 13.627 1.00 0.00 C ATOM 535 NZ LYS A 36 15.182 -6.552 14.782 1.00 0.00 N ATOM 0 H LYS A 36 14.567 -1.987 10.781 1.00 0.00 H new ATOM 0 HA LYS A 36 14.714 -4.004 8.830 1.00 0.00 H new ATOM 0 HB2 LYS A 36 12.826 -3.732 11.204 1.00 0.00 H new ATOM 0 HB3 LYS A 36 13.206 -5.221 10.361 1.00 0.00 H new ATOM 0 HG2 LYS A 36 15.681 -4.708 11.008 1.00 0.00 H new ATOM 0 HG3 LYS A 36 14.997 -3.568 12.150 1.00 0.00 H new ATOM 0 HD2 LYS A 36 13.554 -5.465 13.046 1.00 0.00 H new ATOM 0 HD3 LYS A 36 14.461 -6.559 12.020 1.00 0.00 H new ATOM 0 HE2 LYS A 36 16.510 -6.136 13.185 1.00 0.00 H new ATOM 0 HE3 LYS A 36 15.861 -4.714 13.978 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 15.950 -6.592 15.483 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 14.335 -6.136 15.220 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 14.964 -7.514 14.452 1.00 0.00 H new ATOM 549 N HIS A 37 11.951 -2.231 8.845 1.00 0.00 N ATOM 550 CA HIS A 37 10.736 -1.940 8.092 1.00 0.00 C ATOM 551 C HIS A 37 11.067 -1.561 6.652 1.00 0.00 C ATOM 552 O HIS A 37 10.603 -2.201 5.709 1.00 0.00 O ATOM 553 CB HIS A 37 9.954 -0.811 8.763 1.00 0.00 C ATOM 554 CG HIS A 37 9.107 -0.022 7.812 1.00 0.00 C ATOM 555 ND1 HIS A 37 7.775 -0.297 7.585 1.00 0.00 N ATOM 556 CD2 HIS A 37 9.410 1.040 7.028 1.00 0.00 C ATOM 557 CE1 HIS A 37 7.295 0.561 6.702 1.00 0.00 C ATOM 558 NE2 HIS A 37 8.267 1.383 6.349 1.00 0.00 N ATOM 0 H HIS A 37 12.141 -1.580 9.607 1.00 0.00 H new ATOM 0 HA HIS A 37 10.121 -2.840 8.079 1.00 0.00 H new ATOM 0 HB2 HIS A 37 9.317 -1.233 9.540 1.00 0.00 H new ATOM 0 HB3 HIS A 37 10.655 -0.138 9.257 1.00 0.00 H new ATOM 0 HD2 HIS A 37 10.371 1.526 6.951 1.00 0.00 H new ATOM 0 HE1 HIS A 37 6.281 0.586 6.332 1.00 0.00 H new ATOM 0 HE2 HIS A 37 8.182 2.149 5.680 1.00 0.00 H new ATOM 566 N ARG A 38 11.872 -0.515 6.491 1.00 0.00 N ATOM 567 CA ARG A 38 12.263 -0.049 5.166 1.00 0.00 C ATOM 568 C ARG A 38 12.419 -1.221 4.201 1.00 0.00 C ATOM 569 O ARG A 38 12.059 -1.125 3.028 1.00 0.00 O ATOM 570 CB ARG A 38 13.572 0.739 5.244 1.00 0.00 C ATOM 571 CG ARG A 38 13.664 1.647 6.460 1.00 0.00 C ATOM 572 CD ARG A 38 14.500 2.883 6.169 1.00 0.00 C ATOM 573 NE ARG A 38 15.183 3.375 7.362 1.00 0.00 N ATOM 574 CZ ARG A 38 16.358 2.916 7.778 1.00 0.00 C ATOM 575 NH1 ARG A 38 16.977 1.959 7.100 1.00 0.00 N ATOM 576 NH2 ARG A 38 16.917 3.414 8.874 1.00 0.00 N ATOM 0 H ARG A 38 12.266 0.025 7.261 1.00 0.00 H new ATOM 0 HA ARG A 38 11.475 0.605 4.792 1.00 0.00 H new ATOM 0 HB2 ARG A 38 14.407 0.039 5.260 1.00 0.00 H new ATOM 0 HB3 ARG A 38 13.678 1.342 4.342 1.00 0.00 H new ATOM 0 HG2 ARG A 38 12.663 1.948 6.768 1.00 0.00 H new ATOM 0 HG3 ARG A 38 14.102 1.098 7.293 1.00 0.00 H new ATOM 0 HD2 ARG A 38 15.236 2.650 5.400 1.00 0.00 H new ATOM 0 HD3 ARG A 38 13.859 3.668 5.769 1.00 0.00 H new ATOM 0 HE ARG A 38 14.733 4.112 7.906 1.00 0.00 H new ATOM 0 HH11 ARG A 38 16.551 1.574 6.257 1.00 0.00 H new ATOM 0 HH12 ARG A 38 17.879 1.608 7.421 1.00 0.00 H new ATOM 0 HH21 ARG A 38 16.444 4.150 9.398 1.00 0.00 H new ATOM 0 HH22 ARG A 38 17.819 3.060 9.192 1.00 0.00 H new ATOM 590 N ARG A 39 12.959 -2.326 4.704 1.00 0.00 N ATOM 591 CA ARG A 39 13.165 -3.516 3.887 1.00 0.00 C ATOM 592 C ARG A 39 11.872 -3.927 3.189 1.00 0.00 C ATOM 593 O ARG A 39 11.856 -4.173 1.983 1.00 0.00 O ATOM 594 CB ARG A 39 13.680 -4.670 4.750 1.00 0.00 C ATOM 595 CG ARG A 39 15.050 -4.414 5.355 1.00 0.00 C ATOM 596 CD ARG A 39 15.766 -5.715 5.685 1.00 0.00 C ATOM 597 NE ARG A 39 15.954 -6.551 4.503 1.00 0.00 N ATOM 598 CZ ARG A 39 16.803 -7.571 4.452 1.00 0.00 C ATOM 599 NH1 ARG A 39 17.538 -7.880 5.512 1.00 0.00 N ATOM 600 NH2 ARG A 39 16.918 -8.286 3.340 1.00 0.00 N ATOM 0 H ARG A 39 13.262 -2.422 5.673 1.00 0.00 H new ATOM 0 HA ARG A 39 13.909 -3.279 3.126 1.00 0.00 H new ATOM 0 HB2 ARG A 39 12.967 -4.858 5.553 1.00 0.00 H new ATOM 0 HB3 ARG A 39 13.723 -5.575 4.144 1.00 0.00 H new ATOM 0 HG2 ARG A 39 15.653 -3.832 4.658 1.00 0.00 H new ATOM 0 HG3 ARG A 39 14.943 -3.817 6.260 1.00 0.00 H new ATOM 0 HD2 ARG A 39 16.736 -5.492 6.129 1.00 0.00 H new ATOM 0 HD3 ARG A 39 15.192 -6.265 6.431 1.00 0.00 H new ATOM 0 HE ARG A 39 15.403 -6.340 3.671 1.00 0.00 H new ATOM 0 HH11 ARG A 39 17.452 -7.334 6.369 1.00 0.00 H new ATOM 0 HH12 ARG A 39 18.189 -8.664 5.470 1.00 0.00 H new ATOM 0 HH21 ARG A 39 16.354 -8.052 2.523 1.00 0.00 H new ATOM 0 HH22 ARG A 39 17.571 -9.069 3.302 1.00 0.00 H new ATOM 614 N THR A 40 10.788 -3.999 3.956 1.00 0.00 N ATOM 615 CA THR A 40 9.491 -4.381 3.412 1.00 0.00 C ATOM 616 C THR A 40 9.291 -3.809 2.014 1.00 0.00 C ATOM 617 O THR A 40 8.644 -4.425 1.166 1.00 0.00 O ATOM 618 CB THR A 40 8.340 -3.905 4.319 1.00 0.00 C ATOM 619 OG1 THR A 40 7.097 -4.444 3.855 1.00 0.00 O ATOM 620 CG2 THR A 40 8.263 -2.386 4.343 1.00 0.00 C ATOM 0 H THR A 40 10.783 -3.798 4.956 1.00 0.00 H new ATOM 0 HA THR A 40 9.478 -5.470 3.361 1.00 0.00 H new ATOM 0 HB THR A 40 8.534 -4.259 5.332 1.00 0.00 H new ATOM 0 HG1 THR A 40 6.370 -4.138 4.437 1.00 0.00 H new ATOM 0 HG21 THR A 40 7.443 -2.073 4.990 1.00 0.00 H new ATOM 0 HG22 THR A 40 9.200 -1.980 4.724 1.00 0.00 H new ATOM 0 HG23 THR A 40 8.090 -2.014 3.333 1.00 0.00 H new ATOM 628 N HIS A 41 9.852 -2.627 1.777 1.00 0.00 N ATOM 629 CA HIS A 41 9.736 -1.972 0.479 1.00 0.00 C ATOM 630 C HIS A 41 10.386 -2.815 -0.615 1.00 0.00 C ATOM 631 O HIS A 41 9.749 -3.155 -1.613 1.00 0.00 O ATOM 632 CB HIS A 41 10.382 -0.587 0.523 1.00 0.00 C ATOM 633 CG HIS A 41 9.577 0.426 1.278 1.00 0.00 C ATOM 634 ND1 HIS A 41 8.317 0.827 0.888 1.00 0.00 N ATOM 635 CD2 HIS A 41 9.859 1.118 2.406 1.00 0.00 C ATOM 636 CE1 HIS A 41 7.859 1.724 1.743 1.00 0.00 C ATOM 637 NE2 HIS A 41 8.775 1.918 2.674 1.00 0.00 N ATOM 0 H HIS A 41 10.391 -2.104 2.467 1.00 0.00 H new ATOM 0 HA HIS A 41 8.676 -1.863 0.248 1.00 0.00 H new ATOM 0 HB2 HIS A 41 11.368 -0.669 0.980 1.00 0.00 H new ATOM 0 HB3 HIS A 41 10.532 -0.233 -0.497 1.00 0.00 H new ATOM 0 HD2 HIS A 41 10.767 1.053 2.987 1.00 0.00 H new ATOM 0 HE1 HIS A 41 6.899 2.215 1.690 1.00 0.00 H new ATOM 0 HE2 HIS A 41 8.691 2.558 3.464 1.00 0.00 H new ATOM 703 N PRO A 46 9.288 5.270 -5.467 1.00 0.00 N ATOM 704 CA PRO A 46 9.329 6.475 -4.632 1.00 0.00 C ATOM 705 C PRO A 46 7.948 6.879 -4.130 1.00 0.00 C ATOM 706 O PRO A 46 7.801 7.875 -3.420 1.00 0.00 O ATOM 707 CB PRO A 46 9.889 7.542 -5.576 1.00 0.00 C ATOM 708 CG PRO A 46 9.529 7.066 -6.941 1.00 0.00 C ATOM 709 CD PRO A 46 9.574 5.564 -6.881 1.00 0.00 C ATOM 0 HA PRO A 46 9.926 6.327 -3.732 1.00 0.00 H new ATOM 0 HB2 PRO A 46 9.454 8.520 -5.370 1.00 0.00 H new ATOM 0 HB3 PRO A 46 10.968 7.643 -5.464 1.00 0.00 H new ATOM 0 HG2 PRO A 46 8.537 7.416 -7.227 1.00 0.00 H new ATOM 0 HG3 PRO A 46 10.228 7.448 -7.685 1.00 0.00 H new ATOM 0 HD2 PRO A 46 8.834 5.113 -7.543 1.00 0.00 H new ATOM 0 HD3 PRO A 46 10.548 5.179 -7.182 1.00 0.00 H new ATOM 717 N TYR A 47 6.937 6.101 -4.501 1.00 0.00 N ATOM 718 CA TYR A 47 5.567 6.379 -4.089 1.00 0.00 C ATOM 719 C TYR A 47 4.958 5.178 -3.373 1.00 0.00 C ATOM 720 O TYR A 47 5.201 4.029 -3.744 1.00 0.00 O ATOM 721 CB TYR A 47 4.713 6.750 -5.303 1.00 0.00 C ATOM 722 CG TYR A 47 5.342 7.803 -6.187 1.00 0.00 C ATOM 723 CD1 TYR A 47 5.254 9.152 -5.865 1.00 0.00 C ATOM 724 CD2 TYR A 47 6.024 7.449 -7.344 1.00 0.00 C ATOM 725 CE1 TYR A 47 5.827 10.117 -6.670 1.00 0.00 C ATOM 726 CE2 TYR A 47 6.601 8.407 -8.155 1.00 0.00 C ATOM 727 CZ TYR A 47 6.499 9.740 -7.814 1.00 0.00 C ATOM 728 OH TYR A 47 7.072 10.698 -8.618 1.00 0.00 O ATOM 0 H TYR A 47 7.041 5.272 -5.087 1.00 0.00 H new ATOM 0 HA TYR A 47 5.587 7.220 -3.396 1.00 0.00 H new ATOM 0 HB2 TYR A 47 4.529 5.853 -5.895 1.00 0.00 H new ATOM 0 HB3 TYR A 47 3.743 7.109 -4.958 1.00 0.00 H new ATOM 0 HD1 TYR A 47 4.729 9.451 -4.970 1.00 0.00 H new ATOM 0 HD2 TYR A 47 6.105 6.407 -7.614 1.00 0.00 H new ATOM 0 HE1 TYR A 47 5.749 11.161 -6.405 1.00 0.00 H new ATOM 0 HE2 TYR A 47 7.129 8.114 -9.051 1.00 0.00 H new ATOM 0 HH TYR A 47 7.507 10.266 -9.382 1.00 0.00 H new ATOM 738 N LYS A 48 4.164 5.451 -2.343 1.00 0.00 N ATOM 739 CA LYS A 48 3.517 4.395 -1.573 1.00 0.00 C ATOM 740 C LYS A 48 2.539 4.981 -0.561 1.00 0.00 C ATOM 741 O LYS A 48 2.945 5.577 0.437 1.00 0.00 O ATOM 742 CB LYS A 48 4.566 3.546 -0.852 1.00 0.00 C ATOM 743 CG LYS A 48 4.081 2.151 -0.498 1.00 0.00 C ATOM 744 CD LYS A 48 3.404 2.124 0.862 1.00 0.00 C ATOM 745 CE LYS A 48 2.936 0.723 1.224 1.00 0.00 C ATOM 746 NZ LYS A 48 4.054 -0.125 1.720 1.00 0.00 N ATOM 0 H LYS A 48 3.953 6.396 -2.022 1.00 0.00 H new ATOM 0 HA LYS A 48 2.961 3.763 -2.266 1.00 0.00 H new ATOM 0 HB2 LYS A 48 5.451 3.465 -1.483 1.00 0.00 H new ATOM 0 HB3 LYS A 48 4.871 4.058 0.061 1.00 0.00 H new ATOM 0 HG2 LYS A 48 3.383 1.803 -1.260 1.00 0.00 H new ATOM 0 HG3 LYS A 48 4.924 1.460 -0.499 1.00 0.00 H new ATOM 0 HD2 LYS A 48 4.097 2.485 1.622 1.00 0.00 H new ATOM 0 HD3 LYS A 48 2.552 2.804 0.859 1.00 0.00 H new ATOM 0 HE2 LYS A 48 2.161 0.785 1.988 1.00 0.00 H new ATOM 0 HE3 LYS A 48 2.485 0.254 0.350 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 3.694 -1.072 1.956 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 4.782 -0.206 0.982 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 4.469 0.309 2.569 1.00 0.00 H new ATOM 760 N CYS A 49 1.248 4.806 -0.823 1.00 0.00 N ATOM 761 CA CYS A 49 0.210 5.316 0.065 1.00 0.00 C ATOM 762 C CYS A 49 0.173 4.524 1.369 1.00 0.00 C ATOM 763 O CYS A 49 0.393 3.313 1.378 1.00 0.00 O ATOM 764 CB CYS A 49 -1.155 5.254 -0.622 1.00 0.00 C ATOM 765 SG CYS A 49 -2.542 5.793 0.429 1.00 0.00 S ATOM 0 H CYS A 49 0.895 4.314 -1.644 1.00 0.00 H new ATOM 0 HA CYS A 49 0.444 6.355 0.298 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -1.128 5.876 -1.517 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -1.338 4.231 -0.950 1.00 0.00 H new ATOM 0 HG CYS A 49 -3.642 5.241 0.012 1.00 0.00 H new ATOM 770 N ASP A 50 -0.107 5.216 2.468 1.00 0.00 N ATOM 771 CA ASP A 50 -0.176 4.578 3.777 1.00 0.00 C ATOM 772 C ASP A 50 -1.584 4.065 4.059 1.00 0.00 C ATOM 773 O ASP A 50 -1.760 2.974 4.599 1.00 0.00 O ATOM 774 CB ASP A 50 0.251 5.560 4.869 1.00 0.00 C ATOM 775 CG ASP A 50 1.675 6.048 4.685 1.00 0.00 C ATOM 776 OD1 ASP A 50 2.603 5.215 4.764 1.00 0.00 O ATOM 777 OD2 ASP A 50 1.861 7.262 4.462 1.00 0.00 O ATOM 0 H ASP A 50 -0.290 6.219 2.478 1.00 0.00 H new ATOM 0 HA ASP A 50 0.506 3.728 3.776 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -0.426 6.415 4.870 1.00 0.00 H new ATOM 0 HB3 ASP A 50 0.158 5.079 5.843 1.00 0.00 H new ATOM 782 N GLU A 51 -2.583 4.861 3.690 1.00 0.00 N ATOM 783 CA GLU A 51 -3.976 4.487 3.906 1.00 0.00 C ATOM 784 C GLU A 51 -4.244 3.073 3.400 1.00 0.00 C ATOM 785 O GLU A 51 -4.522 2.163 4.182 1.00 0.00 O ATOM 786 CB GLU A 51 -4.908 5.477 3.203 1.00 0.00 C ATOM 787 CG GLU A 51 -5.010 6.820 3.906 1.00 0.00 C ATOM 788 CD GLU A 51 -3.654 7.447 4.167 1.00 0.00 C ATOM 789 OE1 GLU A 51 -3.149 8.161 3.276 1.00 0.00 O ATOM 790 OE2 GLU A 51 -3.098 7.224 5.263 1.00 0.00 O ATOM 0 H GLU A 51 -2.454 5.768 3.241 1.00 0.00 H new ATOM 0 HA GLU A 51 -4.171 4.514 4.978 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -4.554 5.635 2.184 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -5.903 5.038 3.130 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -5.609 7.499 3.299 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -5.535 6.691 4.853 1.00 0.00 H new ATOM 797 N CYS A 52 -4.160 2.895 2.086 1.00 0.00 N ATOM 798 CA CYS A 52 -4.394 1.593 1.473 1.00 0.00 C ATOM 799 C CYS A 52 -3.153 0.711 1.579 1.00 0.00 C ATOM 800 O CYS A 52 -3.239 -0.457 1.956 1.00 0.00 O ATOM 801 CB CYS A 52 -4.790 1.761 0.005 1.00 0.00 C ATOM 802 SG CYS A 52 -3.480 2.473 -1.042 1.00 0.00 S ATOM 0 H CYS A 52 -3.931 3.637 1.424 1.00 0.00 H new ATOM 0 HA CYS A 52 -5.210 1.108 2.009 1.00 0.00 H new ATOM 0 HB2 CYS A 52 -5.073 0.788 -0.397 1.00 0.00 H new ATOM 0 HB3 CYS A 52 -5.672 2.399 -0.052 1.00 0.00 H new ATOM 0 HG CYS A 52 -3.966 2.751 -2.215 1.00 0.00 H new ATOM 807 N GLY A 53 -1.999 1.279 1.243 1.00 0.00 N ATOM 808 CA GLY A 53 -0.757 0.531 1.307 1.00 0.00 C ATOM 809 C GLY A 53 -0.317 0.020 -0.050 1.00 0.00 C ATOM 810 O GLY A 53 0.268 -1.057 -0.157 1.00 0.00 O ATOM 0 H GLY A 53 -1.902 2.244 0.928 1.00 0.00 H new ATOM 0 HA2 GLY A 53 0.025 1.166 1.724 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -0.879 -0.312 1.987 1.00 0.00 H new ATOM 814 N LYS A 54 -0.601 0.795 -1.092 1.00 0.00 N ATOM 815 CA LYS A 54 -0.231 0.416 -2.451 1.00 0.00 C ATOM 816 C LYS A 54 0.951 1.243 -2.944 1.00 0.00 C ATOM 817 O LYS A 54 1.136 2.387 -2.531 1.00 0.00 O ATOM 818 CB LYS A 54 -1.423 0.596 -3.394 1.00 0.00 C ATOM 819 CG LYS A 54 -1.427 -0.375 -4.562 1.00 0.00 C ATOM 820 CD LYS A 54 -0.685 0.192 -5.761 1.00 0.00 C ATOM 821 CE LYS A 54 -0.169 -0.913 -6.670 1.00 0.00 C ATOM 822 NZ LYS A 54 0.117 -0.413 -8.044 1.00 0.00 N ATOM 0 H LYS A 54 -1.086 1.689 -1.021 1.00 0.00 H new ATOM 0 HA LYS A 54 0.062 -0.634 -2.442 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -2.346 0.473 -2.827 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -1.419 1.615 -3.780 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -0.965 -1.314 -4.257 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -2.455 -0.603 -4.844 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -1.349 0.848 -6.324 1.00 0.00 H new ATOM 0 HD3 LYS A 54 0.150 0.802 -5.418 1.00 0.00 H new ATOM 0 HE2 LYS A 54 0.738 -1.341 -6.243 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -0.906 -1.715 -6.721 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 0.369 -1.213 -8.659 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -0.727 0.063 -8.423 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 0.909 0.260 -8.011 1.00 0.00 H new ATOM 836 N ALA A 55 1.749 0.656 -3.831 1.00 0.00 N ATOM 837 CA ALA A 55 2.912 1.341 -4.382 1.00 0.00 C ATOM 838 C ALA A 55 2.720 1.639 -5.866 1.00 0.00 C ATOM 839 O ALA A 55 2.035 0.901 -6.574 1.00 0.00 O ATOM 840 CB ALA A 55 4.166 0.508 -4.167 1.00 0.00 C ATOM 0 H ALA A 55 1.611 -0.291 -4.183 1.00 0.00 H new ATOM 0 HA ALA A 55 3.026 2.290 -3.859 1.00 0.00 H new ATOM 0 HB1 ALA A 55 5.027 1.032 -4.583 1.00 0.00 H new ATOM 0 HB2 ALA A 55 4.319 0.350 -3.099 1.00 0.00 H new ATOM 0 HB3 ALA A 55 4.052 -0.455 -4.664 1.00 0.00 H new ATOM 846 N PHE A 56 3.330 2.725 -6.330 1.00 0.00 N ATOM 847 CA PHE A 56 3.225 3.121 -7.729 1.00 0.00 C ATOM 848 C PHE A 56 4.587 3.531 -8.282 1.00 0.00 C ATOM 849 O PHE A 56 5.460 3.983 -7.539 1.00 0.00 O ATOM 850 CB PHE A 56 2.232 4.276 -7.881 1.00 0.00 C ATOM 851 CG PHE A 56 0.906 4.016 -7.225 1.00 0.00 C ATOM 852 CD1 PHE A 56 -0.122 3.409 -7.927 1.00 0.00 C ATOM 853 CD2 PHE A 56 0.689 4.380 -5.906 1.00 0.00 C ATOM 854 CE1 PHE A 56 -1.343 3.169 -7.326 1.00 0.00 C ATOM 855 CE2 PHE A 56 -0.530 4.142 -5.299 1.00 0.00 C ATOM 856 CZ PHE A 56 -1.548 3.537 -6.011 1.00 0.00 C ATOM 0 H PHE A 56 3.902 3.346 -5.758 1.00 0.00 H new ATOM 0 HA PHE A 56 2.865 2.263 -8.297 1.00 0.00 H new ATOM 0 HB2 PHE A 56 2.669 5.179 -7.454 1.00 0.00 H new ATOM 0 HB3 PHE A 56 2.072 4.470 -8.942 1.00 0.00 H new ATOM 0 HD1 PHE A 56 0.032 3.120 -8.956 1.00 0.00 H new ATOM 0 HD2 PHE A 56 1.481 4.855 -5.346 1.00 0.00 H new ATOM 0 HE1 PHE A 56 -2.136 2.694 -7.884 1.00 0.00 H new ATOM 0 HE2 PHE A 56 -0.686 4.429 -4.270 1.00 0.00 H new ATOM 0 HZ PHE A 56 -2.502 3.352 -5.540 1.00 0.00 H new ATOM 866 N ILE A 57 4.762 3.369 -9.589 1.00 0.00 N ATOM 867 CA ILE A 57 6.016 3.722 -10.241 1.00 0.00 C ATOM 868 C ILE A 57 6.042 5.199 -10.620 1.00 0.00 C ATOM 869 O ILE A 57 6.939 5.938 -10.213 1.00 0.00 O ATOM 870 CB ILE A 57 6.251 2.875 -11.506 1.00 0.00 C ATOM 871 CG1 ILE A 57 5.972 1.399 -11.217 1.00 0.00 C ATOM 872 CG2 ILE A 57 7.674 3.062 -12.012 1.00 0.00 C ATOM 873 CD1 ILE A 57 5.767 0.567 -12.464 1.00 0.00 C ATOM 0 H ILE A 57 4.051 2.995 -10.217 1.00 0.00 H new ATOM 0 HA ILE A 57 6.812 3.519 -9.525 1.00 0.00 H new ATOM 0 HB ILE A 57 5.563 3.210 -12.283 1.00 0.00 H new ATOM 0 HG12 ILE A 57 6.804 0.985 -10.647 1.00 0.00 H new ATOM 0 HG13 ILE A 57 5.085 1.322 -10.588 1.00 0.00 H new ATOM 0 HG21 ILE A 57 7.825 2.457 -12.906 1.00 0.00 H new ATOM 0 HG22 ILE A 57 7.840 4.112 -12.252 1.00 0.00 H new ATOM 0 HG23 ILE A 57 8.378 2.751 -11.241 1.00 0.00 H new ATOM 0 HD11 ILE A 57 5.574 -0.468 -12.183 1.00 0.00 H new ATOM 0 HD12 ILE A 57 4.917 0.955 -13.025 1.00 0.00 H new ATOM 0 HD13 ILE A 57 6.662 0.614 -13.084 1.00 0.00 H new ATOM 885 N GLN A 58 5.053 5.622 -11.399 1.00 0.00 N ATOM 886 CA GLN A 58 4.962 7.012 -11.832 1.00 0.00 C ATOM 887 C GLN A 58 4.405 7.893 -10.718 1.00 0.00 C ATOM 888 O GLN A 58 3.993 7.398 -9.669 1.00 0.00 O ATOM 889 CB GLN A 58 4.080 7.124 -13.077 1.00 0.00 C ATOM 890 CG GLN A 58 4.847 6.976 -14.381 1.00 0.00 C ATOM 891 CD GLN A 58 5.707 5.727 -14.413 1.00 0.00 C ATOM 892 OE1 GLN A 58 5.080 4.583 -14.661 1.00 0.00 O flip ATOM 893 NE2 GLN A 58 6.921 5.790 -14.217 1.00 0.00 N flip ATOM 0 H GLN A 58 4.303 5.023 -11.744 1.00 0.00 H new ATOM 0 HA GLN A 58 5.967 7.357 -12.076 1.00 0.00 H new ATOM 0 HB2 GLN A 58 3.304 6.359 -13.033 1.00 0.00 H new ATOM 0 HB3 GLN A 58 3.576 8.090 -13.069 1.00 0.00 H new ATOM 0 HG2 GLN A 58 4.142 6.949 -15.212 1.00 0.00 H new ATOM 0 HG3 GLN A 58 5.479 7.852 -14.528 1.00 0.00 H new ATOM 0 HE21 GLN A 58 7.361 6.691 -14.030 1.00 0.00 H new ATOM 0 HE22 GLN A 58 7.486 4.941 -14.242 1.00 0.00 H new ATOM 902 N ARG A 59 4.395 9.201 -10.954 1.00 0.00 N ATOM 903 CA ARG A 59 3.890 10.151 -9.971 1.00 0.00 C ATOM 904 C ARG A 59 2.373 10.281 -10.070 1.00 0.00 C ATOM 905 O ARG A 59 1.661 10.129 -9.078 1.00 0.00 O ATOM 906 CB ARG A 59 4.544 11.520 -10.169 1.00 0.00 C ATOM 907 CG ARG A 59 4.616 12.351 -8.899 1.00 0.00 C ATOM 908 CD ARG A 59 3.379 13.220 -8.732 1.00 0.00 C ATOM 909 NE ARG A 59 3.608 14.325 -7.805 1.00 0.00 N ATOM 910 CZ ARG A 59 3.602 14.189 -6.483 1.00 0.00 C ATOM 911 NH1 ARG A 59 3.380 13.001 -5.937 1.00 0.00 N ATOM 912 NH2 ARG A 59 3.819 15.242 -5.705 1.00 0.00 N ATOM 0 H ARG A 59 4.731 9.627 -11.818 1.00 0.00 H new ATOM 0 HA ARG A 59 4.142 9.776 -8.979 1.00 0.00 H new ATOM 0 HB2 ARG A 59 5.552 11.378 -10.558 1.00 0.00 H new ATOM 0 HB3 ARG A 59 3.986 12.074 -10.924 1.00 0.00 H new ATOM 0 HG2 ARG A 59 4.718 11.692 -8.037 1.00 0.00 H new ATOM 0 HG3 ARG A 59 5.505 12.982 -8.925 1.00 0.00 H new ATOM 0 HD2 ARG A 59 3.081 13.617 -9.702 1.00 0.00 H new ATOM 0 HD3 ARG A 59 2.552 12.608 -8.370 1.00 0.00 H new ATOM 0 HE ARG A 59 3.782 15.252 -8.193 1.00 0.00 H new ATOM 0 HH11 ARG A 59 3.213 12.189 -6.532 1.00 0.00 H new ATOM 0 HH12 ARG A 59 3.376 12.899 -4.922 1.00 0.00 H new ATOM 0 HH21 ARG A 59 3.991 16.157 -6.122 1.00 0.00 H new ATOM 0 HH22 ARG A 59 3.814 15.136 -4.691 1.00 0.00 H new ATOM 926 N SER A 60 1.886 10.564 -11.274 1.00 0.00 N ATOM 927 CA SER A 60 0.454 10.720 -11.502 1.00 0.00 C ATOM 928 C SER A 60 -0.306 9.478 -11.047 1.00 0.00 C ATOM 929 O SER A 60 -1.515 9.527 -10.812 1.00 0.00 O ATOM 930 CB SER A 60 0.178 10.985 -12.983 1.00 0.00 C ATOM 931 OG SER A 60 0.805 10.013 -13.801 1.00 0.00 O ATOM 0 H SER A 60 2.462 10.690 -12.106 1.00 0.00 H new ATOM 0 HA SER A 60 0.108 11.572 -10.917 1.00 0.00 H new ATOM 0 HB2 SER A 60 -0.897 10.977 -13.163 1.00 0.00 H new ATOM 0 HB3 SER A 60 0.539 11.978 -13.251 1.00 0.00 H new ATOM 0 HG SER A 60 0.612 10.204 -14.743 1.00 0.00 H new ATOM 937 N HIS A 61 0.410 8.365 -10.923 1.00 0.00 N ATOM 938 CA HIS A 61 -0.196 7.110 -10.494 1.00 0.00 C ATOM 939 C HIS A 61 -0.741 7.226 -9.074 1.00 0.00 C ATOM 940 O HIS A 61 -1.678 6.521 -8.697 1.00 0.00 O ATOM 941 CB HIS A 61 0.825 5.974 -10.570 1.00 0.00 C ATOM 942 CG HIS A 61 1.164 5.566 -11.970 1.00 0.00 C ATOM 943 ND1 HIS A 61 1.929 4.457 -12.266 1.00 0.00 N ATOM 944 CD2 HIS A 61 0.836 6.124 -13.159 1.00 0.00 C ATOM 945 CE1 HIS A 61 2.059 4.352 -13.577 1.00 0.00 C ATOM 946 NE2 HIS A 61 1.405 5.351 -14.142 1.00 0.00 N ATOM 0 H HIS A 61 1.410 8.307 -11.114 1.00 0.00 H new ATOM 0 HA HIS A 61 -1.026 6.888 -11.165 1.00 0.00 H new ATOM 0 HB2 HIS A 61 1.737 6.282 -10.059 1.00 0.00 H new ATOM 0 HB3 HIS A 61 0.435 5.109 -10.033 1.00 0.00 H new ATOM 0 HD2 HIS A 61 0.238 7.011 -13.307 1.00 0.00 H new ATOM 0 HE1 HIS A 61 2.607 3.581 -14.098 1.00 0.00 H new ATOM 0 HE2 HIS A 61 1.334 5.521 -15.145 1.00 0.00 H new ATOM 954 N LEU A 62 -0.148 8.119 -8.289 1.00 0.00 N ATOM 955 CA LEU A 62 -0.574 8.328 -6.910 1.00 0.00 C ATOM 956 C LEU A 62 -1.494 9.539 -6.801 1.00 0.00 C ATOM 957 O LEU A 62 -2.480 9.518 -6.064 1.00 0.00 O ATOM 958 CB LEU A 62 0.644 8.515 -6.003 1.00 0.00 C ATOM 959 CG LEU A 62 0.350 8.945 -4.565 1.00 0.00 C ATOM 960 CD1 LEU A 62 -0.255 7.795 -3.776 1.00 0.00 C ATOM 961 CD2 LEU A 62 1.617 9.449 -3.890 1.00 0.00 C ATOM 0 H LEU A 62 0.629 8.710 -8.584 1.00 0.00 H new ATOM 0 HA LEU A 62 -1.127 7.445 -6.589 1.00 0.00 H new ATOM 0 HB2 LEU A 62 1.198 7.577 -5.974 1.00 0.00 H new ATOM 0 HB3 LEU A 62 1.299 9.259 -6.457 1.00 0.00 H new ATOM 0 HG LEU A 62 -0.373 9.760 -4.591 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -0.457 8.120 -2.756 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -1.186 7.480 -4.248 1.00 0.00 H new ATOM 0 HD13 LEU A 62 0.444 6.959 -3.758 1.00 0.00 H new ATOM 0 HD21 LEU A 62 1.389 9.751 -2.868 1.00 0.00 H new ATOM 0 HD22 LEU A 62 2.363 8.654 -3.876 1.00 0.00 H new ATOM 0 HD23 LEU A 62 2.008 10.304 -4.442 1.00 0.00 H new ATOM 973 N ILE A 63 -1.166 10.593 -7.541 1.00 0.00 N ATOM 974 CA ILE A 63 -1.965 11.812 -7.529 1.00 0.00 C ATOM 975 C ILE A 63 -3.444 11.502 -7.731 1.00 0.00 C ATOM 976 O ILE A 63 -4.305 12.072 -7.064 1.00 0.00 O ATOM 977 CB ILE A 63 -1.505 12.797 -8.620 1.00 0.00 C ATOM 978 CG1 ILE A 63 -0.013 13.100 -8.468 1.00 0.00 C ATOM 979 CG2 ILE A 63 -2.320 14.079 -8.555 1.00 0.00 C ATOM 980 CD1 ILE A 63 0.509 14.093 -9.484 1.00 0.00 C ATOM 0 H ILE A 63 -0.353 10.627 -8.156 1.00 0.00 H new ATOM 0 HA ILE A 63 -1.823 12.273 -6.551 1.00 0.00 H new ATOM 0 HB ILE A 63 -1.666 12.337 -9.595 1.00 0.00 H new ATOM 0 HG12 ILE A 63 0.170 13.487 -7.466 1.00 0.00 H new ATOM 0 HG13 ILE A 63 0.549 12.171 -8.558 1.00 0.00 H new ATOM 0 HG21 ILE A 63 -1.983 14.764 -9.332 1.00 0.00 H new ATOM 0 HG22 ILE A 63 -3.374 13.848 -8.707 1.00 0.00 H new ATOM 0 HG23 ILE A 63 -2.188 14.545 -7.578 1.00 0.00 H new ATOM 0 HD11 ILE A 63 1.573 14.260 -9.316 1.00 0.00 H new ATOM 0 HD12 ILE A 63 0.357 13.699 -10.489 1.00 0.00 H new ATOM 0 HD13 ILE A 63 -0.027 15.036 -9.380 1.00 0.00 H new ATOM 992 N GLY A 64 -3.731 10.592 -8.657 1.00 0.00 N ATOM 993 CA GLY A 64 -5.107 10.220 -8.930 1.00 0.00 C ATOM 994 C GLY A 64 -5.627 9.173 -7.964 1.00 0.00 C ATOM 995 O GLY A 64 -6.758 9.265 -7.487 1.00 0.00 O ATOM 0 H GLY A 64 -3.035 10.106 -9.223 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -5.738 11.107 -8.874 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -5.182 9.839 -9.949 1.00 0.00 H new ATOM 999 N HIS A 65 -4.800 8.173 -7.676 1.00 0.00 N ATOM 1000 CA HIS A 65 -5.183 7.104 -6.761 1.00 0.00 C ATOM 1001 C HIS A 65 -5.734 7.674 -5.458 1.00 0.00 C ATOM 1002 O HIS A 65 -6.750 7.205 -4.943 1.00 0.00 O ATOM 1003 CB HIS A 65 -3.985 6.200 -6.469 1.00 0.00 C ATOM 1004 CG HIS A 65 -4.043 5.544 -5.124 1.00 0.00 C ATOM 1005 ND1 HIS A 65 -3.538 5.930 -3.929 1.00 0.00 N flip ATOM 1006 CD2 HIS A 65 -4.678 4.341 -4.900 1.00 0.00 C flip ATOM 1007 CE1 HIS A 65 -3.876 4.963 -3.013 1.00 0.00 C flip ATOM 1008 NE2 HIS A 65 -4.564 4.016 -3.625 1.00 0.00 N flip ATOM 0 H HIS A 65 -3.861 8.081 -8.063 1.00 0.00 H new ATOM 0 HA HIS A 65 -5.966 6.515 -7.239 1.00 0.00 H new ATOM 0 HB2 HIS A 65 -3.926 5.429 -7.238 1.00 0.00 H new ATOM 0 HB3 HIS A 65 -3.071 6.789 -6.538 1.00 0.00 H new ATOM 0 HD1 HIS A 65 -3.006 6.780 -3.743 1.00 0.00 H new ATOM 0 HD2 HIS A 65 -5.189 3.756 -5.650 1.00 0.00 H new ATOM 0 HE1 HIS A 65 -3.621 4.975 -1.964 1.00 0.00 H new ATOM 1016 N HIS A 66 -5.057 8.689 -4.929 1.00 0.00 N ATOM 1017 CA HIS A 66 -5.479 9.324 -3.685 1.00 0.00 C ATOM 1018 C HIS A 66 -7.001 9.383 -3.595 1.00 0.00 C ATOM 1019 O HIS A 66 -7.573 9.262 -2.512 1.00 0.00 O ATOM 1020 CB HIS A 66 -4.895 10.733 -3.584 1.00 0.00 C ATOM 1021 CG HIS A 66 -3.521 10.771 -2.990 1.00 0.00 C ATOM 1022 ND1 HIS A 66 -2.406 11.170 -3.697 1.00 0.00 N ATOM 1023 CD2 HIS A 66 -3.084 10.457 -1.748 1.00 0.00 C ATOM 1024 CE1 HIS A 66 -1.343 11.099 -2.916 1.00 0.00 C ATOM 1025 NE2 HIS A 66 -1.727 10.669 -1.728 1.00 0.00 N ATOM 0 H HIS A 66 -4.215 9.089 -5.342 1.00 0.00 H new ATOM 0 HA HIS A 66 -5.107 8.724 -2.854 1.00 0.00 H new ATOM 0 HB2 HIS A 66 -4.864 11.177 -4.579 1.00 0.00 H new ATOM 0 HB3 HIS A 66 -5.560 11.351 -2.980 1.00 0.00 H new ATOM 0 HD2 HIS A 66 -3.690 10.105 -0.926 1.00 0.00 H new ATOM 0 HE1 HIS A 66 -0.332 11.350 -3.201 1.00 0.00 H new ATOM 0 HE2 HIS A 66 -1.115 10.519 -0.926 1.00 0.00 H new ATOM 1033 N ARG A 67 -7.650 9.571 -4.739 1.00 0.00 N ATOM 1034 CA ARG A 67 -9.105 9.648 -4.789 1.00 0.00 C ATOM 1035 C ARG A 67 -9.736 8.615 -3.860 1.00 0.00 C ATOM 1036 O ARG A 67 -10.646 8.928 -3.092 1.00 0.00 O ATOM 1037 CB ARG A 67 -9.600 9.433 -6.220 1.00 0.00 C ATOM 1038 CG ARG A 67 -9.337 8.034 -6.752 1.00 0.00 C ATOM 1039 CD ARG A 67 -9.811 7.886 -8.189 1.00 0.00 C ATOM 1040 NE ARG A 67 -11.259 7.716 -8.273 1.00 0.00 N ATOM 1041 CZ ARG A 67 -11.895 6.620 -7.873 1.00 0.00 C ATOM 1042 NH1 ARG A 67 -11.213 5.603 -7.363 1.00 0.00 N ATOM 1043 NH2 ARG A 67 -13.215 6.540 -7.981 1.00 0.00 N ATOM 0 H ARG A 67 -7.191 9.673 -5.644 1.00 0.00 H new ATOM 0 HA ARG A 67 -9.403 10.642 -4.455 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -10.671 9.632 -6.259 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -9.117 10.158 -6.875 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -8.270 7.817 -6.695 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -9.845 7.303 -6.123 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -9.516 8.766 -8.761 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -9.318 7.028 -8.647 1.00 0.00 H new ATOM 0 HE ARG A 67 -11.812 8.480 -8.660 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -10.198 5.661 -7.277 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -11.703 4.763 -7.057 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -13.743 7.320 -8.372 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -13.702 5.698 -7.674 1.00 0.00 H new ATOM 1057 N VAL A 68 -9.247 7.381 -3.936 1.00 0.00 N ATOM 1058 CA VAL A 68 -9.763 6.302 -3.103 1.00 0.00 C ATOM 1059 C VAL A 68 -10.013 6.780 -1.677 1.00 0.00 C ATOM 1060 O VAL A 68 -11.021 6.430 -1.062 1.00 0.00 O ATOM 1061 CB VAL A 68 -8.792 5.107 -3.069 1.00 0.00 C ATOM 1062 CG1 VAL A 68 -8.495 4.618 -4.478 1.00 0.00 C ATOM 1063 CG2 VAL A 68 -7.508 5.485 -2.346 1.00 0.00 C ATOM 0 H VAL A 68 -8.494 7.104 -4.566 1.00 0.00 H new ATOM 0 HA VAL A 68 -10.706 5.983 -3.547 1.00 0.00 H new ATOM 0 HB VAL A 68 -9.266 4.293 -2.521 1.00 0.00 H new ATOM 0 HG11 VAL A 68 -7.807 3.774 -4.433 1.00 0.00 H new ATOM 0 HG12 VAL A 68 -9.422 4.305 -4.958 1.00 0.00 H new ATOM 0 HG13 VAL A 68 -8.042 5.424 -5.055 1.00 0.00 H new ATOM 0 HG21 VAL A 68 -6.833 4.629 -2.331 1.00 0.00 H new ATOM 0 HG22 VAL A 68 -7.029 6.316 -2.865 1.00 0.00 H new ATOM 0 HG23 VAL A 68 -7.740 5.782 -1.323 1.00 0.00 H new