USER MOD reduce.3.24.130724 H: found=0, std=0, add=363, rem=0, adj=18 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 170:sc= -0.572 USER MOD Set 1.2: A 52 CYS SG : rot -117:sc= 0.433 USER MOD Set 1.3: A 65 HIS : no HE2:sc= -0.292 K(o=-0.43,f=-4.6) USER MOD Set 2.1: A 21 CYS SG : rot 32:sc= -2.91 USER MOD Set 2.2: A 24 CYS SG : rot 150:sc= 0.00561 USER MOD Set 2.3: A 37 HIS : no HD1:sc= -2.38 K(o=-7.3,f=-11) USER MOD Set 2.4: A 41 HIS : no HD1:sc= -1.96 X(o=-7.3,f=-7.5) 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+ -172:sc= 0 (180deg=-0.0712) USER MOD Single : A 27 SER OG : rot 24:sc= 0.121 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 HIS : no HD1:sc= -0.0844 K(o=-0.084,f=-1.6) USER MOD Single : A 31 SER OG : rot 180:sc= -0.189 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+ 143:sc= -1.46 (180deg=-3.75!) USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD Single : A 47 TYR OH : rot 180:sc= -0.442 USER MOD Single : A 48 LYS NZ :NH3+ 144:sc= -1.36 (180deg=-3.33!) USER MOD Single : A 54 LYS NZ :NH3+ 165:sc=-0.00752 (180deg=-0.176) USER MOD Single : A 58 GLN : amide:sc= -0.27 X(o=-0.27,f=-0.59) USER MOD Single : A 60 SER OG : rot 180:sc= 0 USER MOD Single : A 61 HIS : no HD1:sc= -1.51 X(o=-1.5,f=-1.2) USER MOD Single : A 66 HIS : no HD1:sc= -1.25 K(o=-1.3,f=-5.8!) USER MOD ----------------------------------------------------------------- ATOM 285 N TYR A 19 8.358 7.950 14.688 1.00 0.00 N ATOM 286 CA TYR A 19 9.451 7.420 13.882 1.00 0.00 C ATOM 287 C TYR A 19 9.408 7.987 12.466 1.00 0.00 C ATOM 288 O TYR A 19 8.368 8.455 12.002 1.00 0.00 O ATOM 289 CB TYR A 19 9.382 5.893 13.833 1.00 0.00 C ATOM 290 CG TYR A 19 9.818 5.226 15.118 1.00 0.00 C ATOM 291 CD1 TYR A 19 9.048 5.325 16.271 1.00 0.00 C ATOM 292 CD2 TYR A 19 10.998 4.496 15.180 1.00 0.00 C ATOM 293 CE1 TYR A 19 9.443 4.718 17.448 1.00 0.00 C ATOM 294 CE2 TYR A 19 11.400 3.884 16.352 1.00 0.00 C ATOM 295 CZ TYR A 19 10.619 3.999 17.483 1.00 0.00 C ATOM 296 OH TYR A 19 11.015 3.392 18.653 1.00 0.00 O ATOM 0 HA TYR A 19 10.390 7.720 14.347 1.00 0.00 H new ATOM 0 HB2 TYR A 19 8.360 5.591 13.605 1.00 0.00 H new ATOM 0 HB3 TYR A 19 10.009 5.535 13.017 1.00 0.00 H new ATOM 0 HD1 TYR A 19 8.125 5.886 16.247 1.00 0.00 H new ATOM 0 HD2 TYR A 19 11.612 4.405 14.296 1.00 0.00 H new ATOM 0 HE1 TYR A 19 8.834 4.806 18.335 1.00 0.00 H new ATOM 0 HE2 TYR A 19 12.320 3.319 16.382 1.00 0.00 H new ATOM 0 HH TYR A 19 11.864 2.925 18.508 1.00 0.00 H new ATOM 306 N LYS A 20 10.547 7.942 11.783 1.00 0.00 N ATOM 307 CA LYS A 20 10.642 8.449 10.419 1.00 0.00 C ATOM 308 C LYS A 20 11.752 7.738 9.651 1.00 0.00 C ATOM 309 O LYS A 20 12.775 7.362 10.224 1.00 0.00 O ATOM 310 CB LYS A 20 10.900 9.957 10.431 1.00 0.00 C ATOM 311 CG LYS A 20 11.117 10.548 9.048 1.00 0.00 C ATOM 312 CD LYS A 20 11.393 12.040 9.116 1.00 0.00 C ATOM 313 CE LYS A 20 11.759 12.603 7.751 1.00 0.00 C ATOM 314 NZ LYS A 20 11.928 14.082 7.787 1.00 0.00 N ATOM 0 H LYS A 20 11.418 7.559 12.152 1.00 0.00 H new ATOM 0 HA LYS A 20 9.694 8.253 9.917 1.00 0.00 H new ATOM 0 HB2 LYS A 20 10.055 10.458 10.903 1.00 0.00 H new ATOM 0 HB3 LYS A 20 11.776 10.162 11.046 1.00 0.00 H new ATOM 0 HG2 LYS A 20 11.953 10.044 8.563 1.00 0.00 H new ATOM 0 HG3 LYS A 20 10.236 10.368 8.432 1.00 0.00 H new ATOM 0 HD2 LYS A 20 10.513 12.557 9.500 1.00 0.00 H new ATOM 0 HD3 LYS A 20 12.205 12.229 9.818 1.00 0.00 H new ATOM 0 HE2 LYS A 20 12.683 12.140 7.403 1.00 0.00 H new ATOM 0 HE3 LYS A 20 10.982 12.344 7.031 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 12.177 14.426 6.838 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 11.039 14.526 8.094 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 12.686 14.329 8.454 1.00 0.00 H new ATOM 328 N CYS A 21 11.544 7.558 8.351 1.00 0.00 N ATOM 329 CA CYS A 21 12.527 6.894 7.504 1.00 0.00 C ATOM 330 C CYS A 21 13.310 7.911 6.678 1.00 0.00 C ATOM 331 O CYS A 21 13.049 8.094 5.489 1.00 0.00 O ATOM 332 CB CYS A 21 11.837 5.891 6.577 1.00 0.00 C ATOM 333 SG CYS A 21 12.930 4.565 5.971 1.00 0.00 S ATOM 0 H CYS A 21 10.703 7.863 7.861 1.00 0.00 H new ATOM 0 HA CYS A 21 13.226 6.362 8.150 1.00 0.00 H new ATOM 0 HB2 CYS A 21 10.997 5.441 7.107 1.00 0.00 H new ATOM 0 HB3 CYS A 21 11.425 6.427 5.722 1.00 0.00 H new ATOM 0 HG CYS A 21 13.825 4.293 6.874 1.00 0.00 H new ATOM 338 N ASP A 22 14.270 8.570 7.318 1.00 0.00 N ATOM 339 CA ASP A 22 15.092 9.568 6.643 1.00 0.00 C ATOM 340 C ASP A 22 15.433 9.123 5.224 1.00 0.00 C ATOM 341 O ASP A 22 15.609 9.949 4.330 1.00 0.00 O ATOM 342 CB ASP A 22 16.377 9.820 7.434 1.00 0.00 C ATOM 343 CG ASP A 22 16.123 9.964 8.921 1.00 0.00 C ATOM 344 OD1 ASP A 22 15.833 11.094 9.368 1.00 0.00 O ATOM 345 OD2 ASP A 22 16.212 8.946 9.639 1.00 0.00 O ATOM 0 H ASP A 22 14.498 8.431 8.302 1.00 0.00 H new ATOM 0 HA ASP A 22 14.521 10.495 6.586 1.00 0.00 H new ATOM 0 HB2 ASP A 22 17.071 8.997 7.265 1.00 0.00 H new ATOM 0 HB3 ASP A 22 16.858 10.724 7.061 1.00 0.00 H new ATOM 350 N GLU A 23 15.525 7.811 5.027 1.00 0.00 N ATOM 351 CA GLU A 23 15.846 7.257 3.717 1.00 0.00 C ATOM 352 C GLU A 23 14.962 7.871 2.635 1.00 0.00 C ATOM 353 O GLU A 23 15.446 8.277 1.578 1.00 0.00 O ATOM 354 CB GLU A 23 15.677 5.736 3.726 1.00 0.00 C ATOM 355 CG GLU A 23 16.885 4.993 4.272 1.00 0.00 C ATOM 356 CD GLU A 23 18.122 5.182 3.414 1.00 0.00 C ATOM 357 OE1 GLU A 23 18.791 6.226 3.561 1.00 0.00 O ATOM 358 OE2 GLU A 23 18.420 4.286 2.597 1.00 0.00 O ATOM 0 H GLU A 23 15.382 7.113 5.757 1.00 0.00 H new ATOM 0 HA GLU A 23 16.885 7.499 3.494 1.00 0.00 H new ATOM 0 HB2 GLU A 23 14.802 5.480 4.324 1.00 0.00 H new ATOM 0 HB3 GLU A 23 15.480 5.395 2.710 1.00 0.00 H new ATOM 0 HG2 GLU A 23 17.093 5.339 5.284 1.00 0.00 H new ATOM 0 HG3 GLU A 23 16.653 3.930 4.340 1.00 0.00 H new ATOM 365 N CYS A 24 13.663 7.934 2.906 1.00 0.00 N ATOM 366 CA CYS A 24 12.710 8.497 1.957 1.00 0.00 C ATOM 367 C CYS A 24 11.985 9.696 2.561 1.00 0.00 C ATOM 368 O CYS A 24 11.854 10.741 1.924 1.00 0.00 O ATOM 369 CB CYS A 24 11.694 7.435 1.532 1.00 0.00 C ATOM 370 SG CYS A 24 11.125 6.364 2.891 1.00 0.00 S ATOM 0 H CYS A 24 13.246 7.602 3.776 1.00 0.00 H new ATOM 0 HA CYS A 24 13.264 8.833 1.080 1.00 0.00 H new ATOM 0 HB2 CYS A 24 10.830 7.931 1.088 1.00 0.00 H new ATOM 0 HB3 CYS A 24 12.138 6.813 0.755 1.00 0.00 H new ATOM 0 HG CYS A 24 9.908 5.973 2.655 1.00 0.00 H new ATOM 375 N GLY A 25 11.516 9.538 3.795 1.00 0.00 N ATOM 376 CA GLY A 25 10.810 10.615 4.464 1.00 0.00 C ATOM 377 C GLY A 25 9.493 10.161 5.063 1.00 0.00 C ATOM 378 O GLY A 25 8.677 10.982 5.482 1.00 0.00 O ATOM 0 H GLY A 25 11.612 8.683 4.343 1.00 0.00 H new ATOM 0 HA2 GLY A 25 11.442 11.025 5.252 1.00 0.00 H new ATOM 0 HA3 GLY A 25 10.624 11.420 3.753 1.00 0.00 H new ATOM 382 N LYS A 26 9.284 8.850 5.103 1.00 0.00 N ATOM 383 CA LYS A 26 8.057 8.287 5.654 1.00 0.00 C ATOM 384 C LYS A 26 8.047 8.389 7.176 1.00 0.00 C ATOM 385 O LYS A 26 9.083 8.627 7.799 1.00 0.00 O ATOM 386 CB LYS A 26 7.907 6.824 5.230 1.00 0.00 C ATOM 387 CG LYS A 26 6.465 6.395 5.026 1.00 0.00 C ATOM 388 CD LYS A 26 6.035 6.555 3.577 1.00 0.00 C ATOM 389 CE LYS A 26 4.554 6.885 3.468 1.00 0.00 C ATOM 390 NZ LYS A 26 3.705 5.838 4.101 1.00 0.00 N ATOM 0 H LYS A 26 9.949 8.157 4.760 1.00 0.00 H new ATOM 0 HA LYS A 26 7.217 8.860 5.263 1.00 0.00 H new ATOM 0 HB2 LYS A 26 8.459 6.664 4.304 1.00 0.00 H new ATOM 0 HB3 LYS A 26 8.363 6.186 5.987 1.00 0.00 H new ATOM 0 HG2 LYS A 26 6.348 5.354 5.328 1.00 0.00 H new ATOM 0 HG3 LYS A 26 5.814 6.989 5.667 1.00 0.00 H new ATOM 0 HD2 LYS A 26 6.620 7.346 3.108 1.00 0.00 H new ATOM 0 HD3 LYS A 26 6.245 5.636 3.030 1.00 0.00 H new ATOM 0 HE2 LYS A 26 4.360 7.846 3.944 1.00 0.00 H new ATOM 0 HE3 LYS A 26 4.281 6.988 2.418 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 2.705 6.028 3.889 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 3.968 4.904 3.726 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 3.849 5.850 5.131 1.00 0.00 H new ATOM 404 N SER A 27 6.872 8.208 7.770 1.00 0.00 N ATOM 405 CA SER A 27 6.728 8.282 9.219 1.00 0.00 C ATOM 406 C SER A 27 5.704 7.266 9.716 1.00 0.00 C ATOM 407 O SER A 27 4.613 7.142 9.157 1.00 0.00 O ATOM 408 CB SER A 27 6.309 9.693 9.639 1.00 0.00 C ATOM 409 OG SER A 27 5.062 10.047 9.066 1.00 0.00 O ATOM 0 H SER A 27 6.006 8.009 7.270 1.00 0.00 H new ATOM 0 HA SER A 27 7.693 8.048 9.668 1.00 0.00 H new ATOM 0 HB2 SER A 27 6.242 9.747 10.726 1.00 0.00 H new ATOM 0 HB3 SER A 27 7.071 10.409 9.330 1.00 0.00 H new ATOM 0 HG SER A 27 4.556 9.234 8.855 1.00 0.00 H new ATOM 415 N PHE A 28 6.062 6.541 10.770 1.00 0.00 N ATOM 416 CA PHE A 28 5.176 5.535 11.343 1.00 0.00 C ATOM 417 C PHE A 28 5.085 5.690 12.858 1.00 0.00 C ATOM 418 O PHE A 28 6.064 6.039 13.517 1.00 0.00 O ATOM 419 CB PHE A 28 5.670 4.130 10.991 1.00 0.00 C ATOM 420 CG PHE A 28 6.070 3.978 9.552 1.00 0.00 C ATOM 421 CD1 PHE A 28 7.265 4.507 9.091 1.00 0.00 C ATOM 422 CD2 PHE A 28 5.251 3.306 8.659 1.00 0.00 C ATOM 423 CE1 PHE A 28 7.637 4.369 7.767 1.00 0.00 C ATOM 424 CE2 PHE A 28 5.617 3.164 7.333 1.00 0.00 C ATOM 425 CZ PHE A 28 6.811 3.697 6.887 1.00 0.00 C ATOM 0 H PHE A 28 6.960 6.631 11.245 1.00 0.00 H new ATOM 0 HA PHE A 28 4.182 5.679 10.921 1.00 0.00 H new ATOM 0 HB2 PHE A 28 6.522 3.884 11.625 1.00 0.00 H new ATOM 0 HB3 PHE A 28 4.885 3.410 11.219 1.00 0.00 H new ATOM 0 HD1 PHE A 28 7.914 5.034 9.775 1.00 0.00 H new ATOM 0 HD2 PHE A 28 4.316 2.888 9.002 1.00 0.00 H new ATOM 0 HE1 PHE A 28 8.571 4.786 7.421 1.00 0.00 H new ATOM 0 HE2 PHE A 28 4.970 2.637 6.647 1.00 0.00 H new ATOM 0 HZ PHE A 28 7.098 3.588 5.852 1.00 0.00 H new ATOM 435 N SER A 29 3.901 5.428 13.403 1.00 0.00 N ATOM 436 CA SER A 29 3.680 5.542 14.840 1.00 0.00 C ATOM 437 C SER A 29 4.459 4.471 15.597 1.00 0.00 C ATOM 438 O SER A 29 5.101 4.752 16.609 1.00 0.00 O ATOM 439 CB SER A 29 2.188 5.424 15.158 1.00 0.00 C ATOM 440 OG SER A 29 1.441 6.416 14.476 1.00 0.00 O ATOM 0 H SER A 29 3.081 5.136 12.872 1.00 0.00 H new ATOM 0 HA SER A 29 4.037 6.521 15.161 1.00 0.00 H new ATOM 0 HB2 SER A 29 1.830 4.435 14.873 1.00 0.00 H new ATOM 0 HB3 SER A 29 2.033 5.522 16.232 1.00 0.00 H new ATOM 0 HG SER A 29 0.491 6.318 14.695 1.00 0.00 H new ATOM 446 N HIS A 30 4.398 3.240 15.098 1.00 0.00 N ATOM 447 CA HIS A 30 5.098 2.125 15.726 1.00 0.00 C ATOM 448 C HIS A 30 6.406 1.827 15.000 1.00 0.00 C ATOM 449 O HIS A 30 6.497 1.969 13.781 1.00 0.00 O ATOM 450 CB HIS A 30 4.211 0.879 15.736 1.00 0.00 C ATOM 451 CG HIS A 30 4.430 -0.002 16.927 1.00 0.00 C ATOM 452 ND1 HIS A 30 5.398 -0.984 16.969 1.00 0.00 N ATOM 453 CD2 HIS A 30 3.801 -0.045 18.125 1.00 0.00 C ATOM 454 CE1 HIS A 30 5.353 -1.593 18.141 1.00 0.00 C ATOM 455 NE2 HIS A 30 4.393 -1.042 18.861 1.00 0.00 N ATOM 0 H HIS A 30 3.871 2.990 14.261 1.00 0.00 H new ATOM 0 HA HIS A 30 5.329 2.405 16.754 1.00 0.00 H new ATOM 0 HB2 HIS A 30 3.166 1.187 15.709 1.00 0.00 H new ATOM 0 HB3 HIS A 30 4.397 0.303 14.829 1.00 0.00 H new ATOM 0 HD2 HIS A 30 2.985 0.587 18.443 1.00 0.00 H new ATOM 0 HE1 HIS A 30 5.993 -2.404 18.456 1.00 0.00 H new ATOM 0 HE2 HIS A 30 4.133 -1.313 19.810 1.00 0.00 H new ATOM 463 N SER A 31 7.417 1.414 15.758 1.00 0.00 N ATOM 464 CA SER A 31 8.722 1.101 15.187 1.00 0.00 C ATOM 465 C SER A 31 8.650 -0.157 14.326 1.00 0.00 C ATOM 466 O SER A 31 9.053 -0.150 13.163 1.00 0.00 O ATOM 467 CB SER A 31 9.757 0.913 16.299 1.00 0.00 C ATOM 468 OG SER A 31 9.405 -0.167 17.146 1.00 0.00 O ATOM 0 H SER A 31 7.358 1.288 16.768 1.00 0.00 H new ATOM 0 HA SER A 31 9.025 1.936 14.556 1.00 0.00 H new ATOM 0 HB2 SER A 31 10.738 0.730 15.860 1.00 0.00 H new ATOM 0 HB3 SER A 31 9.836 1.828 16.885 1.00 0.00 H new ATOM 0 HG SER A 31 10.083 -0.267 17.847 1.00 0.00 H new ATOM 474 N SER A 32 8.134 -1.235 14.907 1.00 0.00 N ATOM 475 CA SER A 32 8.013 -2.502 14.195 1.00 0.00 C ATOM 476 C SER A 32 7.562 -2.275 12.755 1.00 0.00 C ATOM 477 O SER A 32 8.178 -2.776 11.814 1.00 0.00 O ATOM 478 CB SER A 32 7.022 -3.421 14.912 1.00 0.00 C ATOM 479 OG SER A 32 7.643 -4.095 15.994 1.00 0.00 O ATOM 0 H SER A 32 7.793 -1.257 15.868 1.00 0.00 H new ATOM 0 HA SER A 32 8.994 -2.977 14.180 1.00 0.00 H new ATOM 0 HB2 SER A 32 6.179 -2.836 15.279 1.00 0.00 H new ATOM 0 HB3 SER A 32 6.621 -4.150 14.207 1.00 0.00 H new ATOM 0 HG SER A 32 6.989 -4.675 16.437 1.00 0.00 H new ATOM 485 N ASP A 33 6.484 -1.517 12.592 1.00 0.00 N ATOM 486 CA ASP A 33 5.950 -1.222 11.267 1.00 0.00 C ATOM 487 C ASP A 33 7.028 -0.628 10.367 1.00 0.00 C ATOM 488 O ASP A 33 7.261 -1.110 9.258 1.00 0.00 O ATOM 489 CB ASP A 33 4.768 -0.257 11.374 1.00 0.00 C ATOM 490 CG ASP A 33 3.536 -0.913 11.967 1.00 0.00 C ATOM 491 OD1 ASP A 33 3.578 -1.285 13.158 1.00 0.00 O ATOM 492 OD2 ASP A 33 2.531 -1.053 11.240 1.00 0.00 O ATOM 0 H ASP A 33 5.962 -1.095 13.360 1.00 0.00 H new ATOM 0 HA ASP A 33 5.607 -2.157 10.824 1.00 0.00 H new ATOM 0 HB2 ASP A 33 5.054 0.596 11.990 1.00 0.00 H new ATOM 0 HB3 ASP A 33 4.529 0.131 10.384 1.00 0.00 H new ATOM 497 N LEU A 34 7.683 0.423 10.850 1.00 0.00 N ATOM 498 CA LEU A 34 8.736 1.084 10.089 1.00 0.00 C ATOM 499 C LEU A 34 9.748 0.070 9.564 1.00 0.00 C ATOM 500 O LEU A 34 10.222 0.180 8.433 1.00 0.00 O ATOM 501 CB LEU A 34 9.444 2.125 10.958 1.00 0.00 C ATOM 502 CG LEU A 34 10.772 2.658 10.419 1.00 0.00 C ATOM 503 CD1 LEU A 34 10.557 3.400 9.109 1.00 0.00 C ATOM 504 CD2 LEU A 34 11.438 3.564 11.445 1.00 0.00 C ATOM 0 H LEU A 34 7.503 0.835 11.765 1.00 0.00 H new ATOM 0 HA LEU A 34 8.275 1.584 9.237 1.00 0.00 H new ATOM 0 HB2 LEU A 34 8.769 2.968 11.102 1.00 0.00 H new ATOM 0 HB3 LEU A 34 9.623 1.688 11.940 1.00 0.00 H new ATOM 0 HG LEU A 34 11.432 1.811 10.229 1.00 0.00 H new ATOM 0 HD11 LEU A 34 11.513 3.772 8.741 1.00 0.00 H new ATOM 0 HD12 LEU A 34 10.124 2.722 8.374 1.00 0.00 H new ATOM 0 HD13 LEU A 34 9.880 4.238 9.273 1.00 0.00 H new ATOM 0 HD21 LEU A 34 12.382 3.934 11.045 1.00 0.00 H new ATOM 0 HD22 LEU A 34 10.782 4.406 11.667 1.00 0.00 H new ATOM 0 HD23 LEU A 34 11.627 3.001 12.359 1.00 0.00 H new ATOM 516 N SER A 35 10.072 -0.918 10.392 1.00 0.00 N ATOM 517 CA SER A 35 11.028 -1.951 10.012 1.00 0.00 C ATOM 518 C SER A 35 10.562 -2.689 8.761 1.00 0.00 C ATOM 519 O SER A 35 11.361 -3.013 7.882 1.00 0.00 O ATOM 520 CB SER A 35 11.222 -2.943 11.160 1.00 0.00 C ATOM 521 OG SER A 35 12.156 -3.950 10.812 1.00 0.00 O ATOM 0 H SER A 35 9.686 -1.025 11.330 1.00 0.00 H new ATOM 0 HA SER A 35 11.980 -1.467 9.794 1.00 0.00 H new ATOM 0 HB2 SER A 35 11.568 -2.413 12.048 1.00 0.00 H new ATOM 0 HB3 SER A 35 10.266 -3.401 11.414 1.00 0.00 H new ATOM 0 HG SER A 35 12.263 -4.570 11.563 1.00 0.00 H new ATOM 527 N LYS A 36 9.261 -2.952 8.687 1.00 0.00 N ATOM 528 CA LYS A 36 8.686 -3.650 7.544 1.00 0.00 C ATOM 529 C LYS A 36 8.659 -2.750 6.313 1.00 0.00 C ATOM 530 O LYS A 36 8.651 -3.231 5.179 1.00 0.00 O ATOM 531 CB LYS A 36 7.268 -4.126 7.872 1.00 0.00 C ATOM 532 CG LYS A 36 7.210 -5.114 9.025 1.00 0.00 C ATOM 533 CD LYS A 36 5.814 -5.690 9.195 1.00 0.00 C ATOM 534 CE LYS A 36 4.870 -4.684 9.835 1.00 0.00 C ATOM 535 NZ LYS A 36 4.424 -3.647 8.864 1.00 0.00 N ATOM 0 H LYS A 36 8.585 -2.692 9.406 1.00 0.00 H new ATOM 0 HA LYS A 36 9.312 -4.515 7.326 1.00 0.00 H new ATOM 0 HB2 LYS A 36 6.650 -3.261 8.114 1.00 0.00 H new ATOM 0 HB3 LYS A 36 6.835 -4.589 6.985 1.00 0.00 H new ATOM 0 HG2 LYS A 36 7.919 -5.923 8.849 1.00 0.00 H new ATOM 0 HG3 LYS A 36 7.515 -4.618 9.946 1.00 0.00 H new ATOM 0 HD2 LYS A 36 5.423 -5.991 8.223 1.00 0.00 H new ATOM 0 HD3 LYS A 36 5.862 -6.588 9.811 1.00 0.00 H new ATOM 0 HE2 LYS A 36 4.000 -5.205 10.235 1.00 0.00 H new ATOM 0 HE3 LYS A 36 5.368 -4.203 10.677 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 3.430 -3.403 9.049 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 5.014 -2.797 8.968 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 4.516 -4.015 7.896 1.00 0.00 H new ATOM 549 N HIS A 37 8.646 -1.441 6.543 1.00 0.00 N ATOM 550 CA HIS A 37 8.622 -0.473 5.452 1.00 0.00 C ATOM 551 C HIS A 37 9.974 -0.416 4.747 1.00 0.00 C ATOM 552 O HIS A 37 10.074 -0.697 3.553 1.00 0.00 O ATOM 553 CB HIS A 37 8.250 0.913 5.980 1.00 0.00 C ATOM 554 CG HIS A 37 8.847 2.036 5.188 1.00 0.00 C ATOM 555 ND1 HIS A 37 8.243 2.573 4.072 1.00 0.00 N ATOM 556 CD2 HIS A 37 10.000 2.724 5.359 1.00 0.00 C ATOM 557 CE1 HIS A 37 8.999 3.542 3.588 1.00 0.00 C ATOM 558 NE2 HIS A 37 10.071 3.654 4.351 1.00 0.00 N ATOM 0 H HIS A 37 8.652 -1.026 7.475 1.00 0.00 H new ATOM 0 HA HIS A 37 7.869 -0.793 4.731 1.00 0.00 H new ATOM 0 HB2 HIS A 37 7.165 1.014 5.978 1.00 0.00 H new ATOM 0 HB3 HIS A 37 8.576 0.997 7.017 1.00 0.00 H new ATOM 0 HD2 HIS A 37 10.728 2.570 6.142 1.00 0.00 H new ATOM 0 HE1 HIS A 37 8.778 4.141 2.717 1.00 0.00 H new ATOM 0 HE2 HIS A 37 10.829 4.323 4.214 1.00 0.00 H new ATOM 566 N ARG A 38 11.010 -0.049 5.494 1.00 0.00 N ATOM 567 CA ARG A 38 12.355 0.047 4.940 1.00 0.00 C ATOM 568 C ARG A 38 12.601 -1.057 3.915 1.00 0.00 C ATOM 569 O ARG A 38 13.402 -0.895 2.994 1.00 0.00 O ATOM 570 CB ARG A 38 13.397 -0.039 6.056 1.00 0.00 C ATOM 571 CG ARG A 38 13.770 1.312 6.646 1.00 0.00 C ATOM 572 CD ARG A 38 12.859 1.683 7.806 1.00 0.00 C ATOM 573 NE ARG A 38 13.268 1.039 9.051 1.00 0.00 N ATOM 574 CZ ARG A 38 14.341 1.399 9.746 1.00 0.00 C ATOM 575 NH1 ARG A 38 15.109 2.392 9.320 1.00 0.00 N ATOM 576 NH2 ARG A 38 14.648 0.764 10.871 1.00 0.00 N ATOM 0 H ARG A 38 10.944 0.187 6.484 1.00 0.00 H new ATOM 0 HA ARG A 38 12.446 1.011 4.440 1.00 0.00 H new ATOM 0 HB2 ARG A 38 13.014 -0.680 6.850 1.00 0.00 H new ATOM 0 HB3 ARG A 38 14.296 -0.517 5.666 1.00 0.00 H new ATOM 0 HG2 ARG A 38 14.805 1.288 6.988 1.00 0.00 H new ATOM 0 HG3 ARG A 38 13.707 2.078 5.873 1.00 0.00 H new ATOM 0 HD2 ARG A 38 12.864 2.765 7.939 1.00 0.00 H new ATOM 0 HD3 ARG A 38 11.835 1.396 7.569 1.00 0.00 H new ATOM 0 HE ARG A 38 12.699 0.271 9.406 1.00 0.00 H new ATOM 0 HH11 ARG A 38 14.877 2.882 8.456 1.00 0.00 H new ATOM 0 HH12 ARG A 38 15.932 2.666 9.856 1.00 0.00 H new ATOM 0 HH21 ARG A 38 14.060 -0.001 11.202 1.00 0.00 H new ATOM 0 HH22 ARG A 38 15.472 1.041 11.404 1.00 0.00 H new ATOM 590 N ARG A 39 11.906 -2.177 4.081 1.00 0.00 N ATOM 591 CA ARG A 39 12.050 -3.308 3.172 1.00 0.00 C ATOM 592 C ARG A 39 11.599 -2.933 1.763 1.00 0.00 C ATOM 593 O ARG A 39 12.293 -3.207 0.783 1.00 0.00 O ATOM 594 CB ARG A 39 11.239 -4.503 3.678 1.00 0.00 C ATOM 595 CG ARG A 39 11.701 -5.024 5.028 1.00 0.00 C ATOM 596 CD ARG A 39 10.829 -6.173 5.510 1.00 0.00 C ATOM 597 NE ARG A 39 10.851 -7.302 4.584 1.00 0.00 N ATOM 598 CZ ARG A 39 10.091 -8.382 4.723 1.00 0.00 C ATOM 599 NH1 ARG A 39 9.253 -8.480 5.746 1.00 0.00 N ATOM 600 NH2 ARG A 39 10.168 -9.368 3.839 1.00 0.00 N ATOM 0 H ARG A 39 11.237 -2.326 4.837 1.00 0.00 H new ATOM 0 HA ARG A 39 13.104 -3.582 3.137 1.00 0.00 H new ATOM 0 HB2 ARG A 39 10.190 -4.216 3.749 1.00 0.00 H new ATOM 0 HB3 ARG A 39 11.300 -5.309 2.947 1.00 0.00 H new ATOM 0 HG2 ARG A 39 12.736 -5.357 4.956 1.00 0.00 H new ATOM 0 HG3 ARG A 39 11.676 -4.216 5.759 1.00 0.00 H new ATOM 0 HD2 ARG A 39 11.172 -6.502 6.491 1.00 0.00 H new ATOM 0 HD3 ARG A 39 9.804 -5.824 5.632 1.00 0.00 H new ATOM 0 HE ARG A 39 11.485 -7.259 3.786 1.00 0.00 H new ATOM 0 HH11 ARG A 39 9.191 -7.725 6.429 1.00 0.00 H new ATOM 0 HH12 ARG A 39 8.670 -9.311 5.850 1.00 0.00 H new ATOM 0 HH21 ARG A 39 10.812 -9.297 3.051 1.00 0.00 H new ATOM 0 HH22 ARG A 39 9.583 -10.197 3.947 1.00 0.00 H new ATOM 614 N THR A 40 10.431 -2.305 1.668 1.00 0.00 N ATOM 615 CA THR A 40 9.886 -1.894 0.381 1.00 0.00 C ATOM 616 C THR A 40 10.963 -1.265 -0.496 1.00 0.00 C ATOM 617 O THR A 40 10.896 -1.332 -1.724 1.00 0.00 O ATOM 618 CB THR A 40 8.730 -0.891 0.554 1.00 0.00 C ATOM 619 OG1 THR A 40 7.929 -0.857 -0.633 1.00 0.00 O ATOM 620 CG2 THR A 40 9.262 0.502 0.853 1.00 0.00 C ATOM 0 H THR A 40 9.844 -2.070 2.468 1.00 0.00 H new ATOM 0 HA THR A 40 9.506 -2.794 -0.103 1.00 0.00 H new ATOM 0 HB THR A 40 8.118 -1.217 1.395 1.00 0.00 H new ATOM 0 HG1 THR A 40 7.195 -0.218 -0.514 1.00 0.00 H new ATOM 0 HG21 THR A 40 8.427 1.193 0.971 1.00 0.00 H new ATOM 0 HG22 THR A 40 9.846 0.479 1.773 1.00 0.00 H new ATOM 0 HG23 THR A 40 9.894 0.834 0.030 1.00 0.00 H new ATOM 628 N HIS A 41 11.956 -0.653 0.141 1.00 0.00 N ATOM 629 CA HIS A 41 13.049 -0.012 -0.582 1.00 0.00 C ATOM 630 C HIS A 41 13.679 -0.977 -1.581 1.00 0.00 C ATOM 631 O HIS A 41 13.861 -0.644 -2.753 1.00 0.00 O ATOM 632 CB HIS A 41 14.110 0.492 0.397 1.00 0.00 C ATOM 633 CG HIS A 41 13.684 1.700 1.173 1.00 0.00 C ATOM 634 ND1 HIS A 41 13.168 2.833 0.579 1.00 0.00 N ATOM 635 CD2 HIS A 41 13.697 1.947 2.504 1.00 0.00 C ATOM 636 CE1 HIS A 41 12.885 3.725 1.511 1.00 0.00 C ATOM 637 NE2 HIS A 41 13.196 3.213 2.688 1.00 0.00 N ATOM 0 H HIS A 41 12.027 -0.587 1.156 1.00 0.00 H new ATOM 0 HA HIS A 41 12.640 0.836 -1.131 1.00 0.00 H new ATOM 0 HB2 HIS A 41 14.359 -0.308 1.094 1.00 0.00 H new ATOM 0 HB3 HIS A 41 15.020 0.728 -0.155 1.00 0.00 H new ATOM 0 HD2 HIS A 41 14.038 1.274 3.277 1.00 0.00 H new ATOM 0 HE1 HIS A 41 12.470 4.707 1.340 1.00 0.00 H new ATOM 0 HE2 HIS A 41 13.083 3.681 3.587 1.00 0.00 H new ATOM 703 N PRO A 46 9.595 1.998 -5.197 1.00 0.00 N ATOM 704 CA PRO A 46 10.190 3.078 -4.403 1.00 0.00 C ATOM 705 C PRO A 46 9.136 3.941 -3.717 1.00 0.00 C ATOM 706 O PRO A 46 9.464 4.904 -3.024 1.00 0.00 O ATOM 707 CB PRO A 46 10.959 3.898 -5.441 1.00 0.00 C ATOM 708 CG PRO A 46 10.262 3.629 -6.730 1.00 0.00 C ATOM 709 CD PRO A 46 9.764 2.213 -6.644 1.00 0.00 C ATOM 0 HA PRO A 46 10.813 2.695 -3.595 1.00 0.00 H new ATOM 0 HB2 PRO A 46 10.943 4.960 -5.197 1.00 0.00 H new ATOM 0 HB3 PRO A 46 12.006 3.597 -5.487 1.00 0.00 H new ATOM 0 HG2 PRO A 46 9.436 4.325 -6.880 1.00 0.00 H new ATOM 0 HG3 PRO A 46 10.941 3.753 -7.574 1.00 0.00 H new ATOM 0 HD2 PRO A 46 8.825 2.084 -7.182 1.00 0.00 H new ATOM 0 HD3 PRO A 46 10.477 1.510 -7.074 1.00 0.00 H new ATOM 717 N TYR A 47 7.870 3.589 -3.913 1.00 0.00 N ATOM 718 CA TYR A 47 6.769 4.333 -3.314 1.00 0.00 C ATOM 719 C TYR A 47 5.688 3.387 -2.800 1.00 0.00 C ATOM 720 O TYR A 47 5.342 2.405 -3.457 1.00 0.00 O ATOM 721 CB TYR A 47 6.169 5.305 -4.332 1.00 0.00 C ATOM 722 CG TYR A 47 7.192 6.205 -4.986 1.00 0.00 C ATOM 723 CD1 TYR A 47 7.617 7.373 -4.365 1.00 0.00 C ATOM 724 CD2 TYR A 47 7.736 5.887 -6.225 1.00 0.00 C ATOM 725 CE1 TYR A 47 8.552 8.199 -4.960 1.00 0.00 C ATOM 726 CE2 TYR A 47 8.672 6.706 -6.826 1.00 0.00 C ATOM 727 CZ TYR A 47 9.076 7.861 -6.190 1.00 0.00 C ATOM 728 OH TYR A 47 10.008 8.680 -6.784 1.00 0.00 O ATOM 0 H TYR A 47 7.581 2.793 -4.482 1.00 0.00 H new ATOM 0 HA TYR A 47 7.163 4.898 -2.470 1.00 0.00 H new ATOM 0 HB2 TYR A 47 5.652 4.736 -5.104 1.00 0.00 H new ATOM 0 HB3 TYR A 47 5.420 5.922 -3.835 1.00 0.00 H new ATOM 0 HD1 TYR A 47 7.210 7.640 -3.401 1.00 0.00 H new ATOM 0 HD2 TYR A 47 7.421 4.984 -6.727 1.00 0.00 H new ATOM 0 HE1 TYR A 47 8.870 9.104 -4.464 1.00 0.00 H new ATOM 0 HE2 TYR A 47 9.085 6.443 -7.789 1.00 0.00 H new ATOM 0 HH TYR A 47 10.277 8.299 -7.646 1.00 0.00 H new ATOM 738 N LYS A 48 5.159 3.690 -1.620 1.00 0.00 N ATOM 739 CA LYS A 48 4.116 2.869 -1.015 1.00 0.00 C ATOM 740 C LYS A 48 3.258 3.695 -0.062 1.00 0.00 C ATOM 741 O LYS A 48 3.734 4.657 0.543 1.00 0.00 O ATOM 742 CB LYS A 48 4.738 1.688 -0.266 1.00 0.00 C ATOM 743 CG LYS A 48 3.785 1.016 0.707 1.00 0.00 C ATOM 744 CD LYS A 48 2.730 0.199 -0.020 1.00 0.00 C ATOM 745 CE LYS A 48 3.189 -1.234 -0.241 1.00 0.00 C ATOM 746 NZ LYS A 48 2.587 -1.828 -1.467 1.00 0.00 N ATOM 0 H LYS A 48 5.435 4.498 -1.063 1.00 0.00 H new ATOM 0 HA LYS A 48 3.478 2.489 -1.813 1.00 0.00 H new ATOM 0 HB2 LYS A 48 5.084 0.951 -0.990 1.00 0.00 H new ATOM 0 HB3 LYS A 48 5.615 2.036 0.279 1.00 0.00 H new ATOM 0 HG2 LYS A 48 4.347 0.369 1.380 1.00 0.00 H new ATOM 0 HG3 LYS A 48 3.300 1.773 1.323 1.00 0.00 H new ATOM 0 HD2 LYS A 48 1.805 0.201 0.557 1.00 0.00 H new ATOM 0 HD3 LYS A 48 2.507 0.663 -0.981 1.00 0.00 H new ATOM 0 HE2 LYS A 48 4.276 -1.259 -0.322 1.00 0.00 H new ATOM 0 HE3 LYS A 48 2.920 -1.839 0.625 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 3.280 -2.454 -1.926 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 1.742 -2.377 -1.208 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 2.318 -1.069 -2.125 1.00 0.00 H new ATOM 760 N CYS A 49 1.992 3.313 0.070 1.00 0.00 N ATOM 761 CA CYS A 49 1.068 4.017 0.951 1.00 0.00 C ATOM 762 C CYS A 49 0.714 3.161 2.164 1.00 0.00 C ATOM 763 O CYS A 49 0.912 1.946 2.158 1.00 0.00 O ATOM 764 CB CYS A 49 -0.205 4.395 0.191 1.00 0.00 C ATOM 765 SG CYS A 49 -1.429 5.298 1.194 1.00 0.00 S ATOM 0 H CYS A 49 1.582 2.519 -0.422 1.00 0.00 H new ATOM 0 HA CYS A 49 1.559 4.926 1.300 1.00 0.00 H new ATOM 0 HB2 CYS A 49 0.066 5.007 -0.669 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -0.667 3.487 -0.196 1.00 0.00 H new ATOM 0 HG CYS A 49 -2.370 5.755 0.422 1.00 0.00 H new ATOM 770 N ASP A 50 0.189 3.804 3.201 1.00 0.00 N ATOM 771 CA ASP A 50 -0.194 3.102 4.421 1.00 0.00 C ATOM 772 C ASP A 50 -1.710 3.094 4.589 1.00 0.00 C ATOM 773 O ASP A 50 -2.283 2.124 5.083 1.00 0.00 O ATOM 774 CB ASP A 50 0.464 3.755 5.638 1.00 0.00 C ATOM 775 CG ASP A 50 1.857 3.219 5.900 1.00 0.00 C ATOM 776 OD1 ASP A 50 2.119 2.048 5.551 1.00 0.00 O ATOM 777 OD2 ASP A 50 2.687 3.970 6.453 1.00 0.00 O ATOM 0 H ASP A 50 0.019 4.809 3.222 1.00 0.00 H new ATOM 0 HA ASP A 50 0.150 2.071 4.342 1.00 0.00 H new ATOM 0 HB2 ASP A 50 0.516 4.833 5.485 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -0.158 3.587 6.517 1.00 0.00 H new ATOM 782 N GLU A 51 -2.352 4.183 4.176 1.00 0.00 N ATOM 783 CA GLU A 51 -3.802 4.301 4.284 1.00 0.00 C ATOM 784 C GLU A 51 -4.498 3.210 3.475 1.00 0.00 C ATOM 785 O GLU A 51 -5.400 2.534 3.970 1.00 0.00 O ATOM 786 CB GLU A 51 -4.260 5.679 3.803 1.00 0.00 C ATOM 787 CG GLU A 51 -4.035 6.784 4.821 1.00 0.00 C ATOM 788 CD GLU A 51 -4.555 6.423 6.199 1.00 0.00 C ATOM 789 OE1 GLU A 51 -5.711 5.962 6.295 1.00 0.00 O ATOM 790 OE2 GLU A 51 -3.805 6.602 7.182 1.00 0.00 O ATOM 0 H GLU A 51 -1.892 4.995 3.764 1.00 0.00 H new ATOM 0 HA GLU A 51 -4.074 4.181 5.333 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -3.729 5.929 2.884 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -5.321 5.634 3.556 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -2.969 7.002 4.885 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -4.527 7.694 4.478 1.00 0.00 H new ATOM 797 N CYS A 52 -4.072 3.044 2.227 1.00 0.00 N ATOM 798 CA CYS A 52 -4.653 2.037 1.348 1.00 0.00 C ATOM 799 C CYS A 52 -3.754 0.807 1.259 1.00 0.00 C ATOM 800 O CYS A 52 -4.234 -0.325 1.230 1.00 0.00 O ATOM 801 CB CYS A 52 -4.879 2.619 -0.049 1.00 0.00 C ATOM 802 SG CYS A 52 -3.345 2.928 -0.982 1.00 0.00 S ATOM 0 H CYS A 52 -3.326 3.595 1.802 1.00 0.00 H new ATOM 0 HA CYS A 52 -5.612 1.734 1.768 1.00 0.00 H new ATOM 0 HB2 CYS A 52 -5.507 1.934 -0.619 1.00 0.00 H new ATOM 0 HB3 CYS A 52 -5.430 3.555 0.044 1.00 0.00 H new ATOM 0 HG CYS A 52 -3.229 4.201 -1.217 1.00 0.00 H new ATOM 807 N GLY A 53 -2.446 1.040 1.218 1.00 0.00 N ATOM 808 CA GLY A 53 -1.500 -0.058 1.134 1.00 0.00 C ATOM 809 C GLY A 53 -1.210 -0.465 -0.297 1.00 0.00 C ATOM 810 O GLY A 53 -1.164 -1.653 -0.616 1.00 0.00 O ATOM 0 H GLY A 53 -2.024 1.969 1.241 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -0.569 0.230 1.622 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -1.894 -0.915 1.680 1.00 0.00 H new ATOM 814 N LYS A 54 -1.016 0.523 -1.164 1.00 0.00 N ATOM 815 CA LYS A 54 -0.730 0.263 -2.570 1.00 0.00 C ATOM 816 C LYS A 54 0.663 0.760 -2.942 1.00 0.00 C ATOM 817 O LYS A 54 1.162 1.726 -2.367 1.00 0.00 O ATOM 818 CB LYS A 54 -1.778 0.938 -3.458 1.00 0.00 C ATOM 819 CG LYS A 54 -1.534 0.740 -4.944 1.00 0.00 C ATOM 820 CD LYS A 54 -2.619 1.397 -5.780 1.00 0.00 C ATOM 821 CE LYS A 54 -2.618 0.872 -7.208 1.00 0.00 C ATOM 822 NZ LYS A 54 -3.121 -0.527 -7.285 1.00 0.00 N ATOM 0 H LYS A 54 -1.052 1.512 -0.917 1.00 0.00 H new ATOM 0 HA LYS A 54 -0.767 -0.815 -2.730 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -2.763 0.547 -3.205 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -1.794 2.006 -3.240 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -0.564 1.157 -5.213 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -1.496 -0.326 -5.168 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -3.592 1.213 -5.324 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -2.470 2.477 -5.788 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -3.238 1.516 -7.832 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -1.606 0.917 -7.611 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -3.345 -0.761 -8.273 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -2.391 -1.178 -6.932 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -3.978 -0.620 -6.704 1.00 0.00 H new ATOM 836 N ALA A 55 1.286 0.093 -3.909 1.00 0.00 N ATOM 837 CA ALA A 55 2.619 0.469 -4.360 1.00 0.00 C ATOM 838 C ALA A 55 2.555 1.275 -5.653 1.00 0.00 C ATOM 839 O ALA A 55 1.555 1.236 -6.371 1.00 0.00 O ATOM 840 CB ALA A 55 3.481 -0.770 -4.552 1.00 0.00 C ATOM 0 H ALA A 55 0.888 -0.711 -4.395 1.00 0.00 H new ATOM 0 HA ALA A 55 3.070 1.097 -3.592 1.00 0.00 H new ATOM 0 HB1 ALA A 55 4.474 -0.474 -4.889 1.00 0.00 H new ATOM 0 HB2 ALA A 55 3.564 -1.306 -3.606 1.00 0.00 H new ATOM 0 HB3 ALA A 55 3.023 -1.420 -5.298 1.00 0.00 H new ATOM 846 N PHE A 56 3.626 2.006 -5.943 1.00 0.00 N ATOM 847 CA PHE A 56 3.690 2.823 -7.149 1.00 0.00 C ATOM 848 C PHE A 56 5.123 2.923 -7.664 1.00 0.00 C ATOM 849 O PHE A 56 6.063 3.087 -6.885 1.00 0.00 O ATOM 850 CB PHE A 56 3.137 4.223 -6.872 1.00 0.00 C ATOM 851 CG PHE A 56 1.962 4.229 -5.936 1.00 0.00 C ATOM 852 CD1 PHE A 56 2.148 4.093 -4.570 1.00 0.00 C ATOM 853 CD2 PHE A 56 0.673 4.371 -6.422 1.00 0.00 C ATOM 854 CE1 PHE A 56 1.069 4.097 -3.706 1.00 0.00 C ATOM 855 CE2 PHE A 56 -0.410 4.377 -5.563 1.00 0.00 C ATOM 856 CZ PHE A 56 -0.211 4.241 -4.203 1.00 0.00 C ATOM 0 H PHE A 56 4.461 2.049 -5.359 1.00 0.00 H new ATOM 0 HA PHE A 56 3.080 2.343 -7.915 1.00 0.00 H new ATOM 0 HB2 PHE A 56 3.930 4.841 -6.451 1.00 0.00 H new ATOM 0 HB3 PHE A 56 2.842 4.682 -7.816 1.00 0.00 H new ATOM 0 HD1 PHE A 56 3.147 3.983 -4.176 1.00 0.00 H new ATOM 0 HD2 PHE A 56 0.512 4.478 -7.485 1.00 0.00 H new ATOM 0 HE1 PHE A 56 1.227 3.988 -2.643 1.00 0.00 H new ATOM 0 HE2 PHE A 56 -1.410 4.488 -5.955 1.00 0.00 H new ATOM 0 HZ PHE A 56 -1.055 4.247 -3.529 1.00 0.00 H new ATOM 866 N ILE A 57 5.281 2.822 -8.979 1.00 0.00 N ATOM 867 CA ILE A 57 6.599 2.902 -9.597 1.00 0.00 C ATOM 868 C ILE A 57 7.037 4.352 -9.774 1.00 0.00 C ATOM 869 O ILE A 57 8.102 4.750 -9.303 1.00 0.00 O ATOM 870 CB ILE A 57 6.621 2.200 -10.968 1.00 0.00 C ATOM 871 CG1 ILE A 57 6.177 0.742 -10.826 1.00 0.00 C ATOM 872 CG2 ILE A 57 8.011 2.279 -11.582 1.00 0.00 C ATOM 873 CD1 ILE A 57 4.676 0.573 -10.737 1.00 0.00 C ATOM 0 H ILE A 57 4.514 2.685 -9.637 1.00 0.00 H new ATOM 0 HA ILE A 57 7.293 2.395 -8.927 1.00 0.00 H new ATOM 0 HB ILE A 57 5.923 2.710 -11.632 1.00 0.00 H new ATOM 0 HG12 ILE A 57 6.549 0.173 -11.678 1.00 0.00 H new ATOM 0 HG13 ILE A 57 6.636 0.316 -9.934 1.00 0.00 H new ATOM 0 HG21 ILE A 57 8.010 1.778 -12.550 1.00 0.00 H new ATOM 0 HG22 ILE A 57 8.292 3.324 -11.714 1.00 0.00 H new ATOM 0 HG23 ILE A 57 8.728 1.791 -10.922 1.00 0.00 H new ATOM 0 HD11 ILE A 57 4.434 -0.485 -10.638 1.00 0.00 H new ATOM 0 HD12 ILE A 57 4.300 1.114 -9.869 1.00 0.00 H new ATOM 0 HD13 ILE A 57 4.211 0.968 -11.640 1.00 0.00 H new ATOM 885 N GLN A 58 6.207 5.136 -10.455 1.00 0.00 N ATOM 886 CA GLN A 58 6.509 6.542 -10.693 1.00 0.00 C ATOM 887 C GLN A 58 5.987 7.411 -9.554 1.00 0.00 C ATOM 888 O GLN A 58 5.364 6.913 -8.616 1.00 0.00 O ATOM 889 CB GLN A 58 5.899 6.999 -12.019 1.00 0.00 C ATOM 890 CG GLN A 58 6.575 6.395 -13.240 1.00 0.00 C ATOM 891 CD GLN A 58 8.049 6.737 -13.320 1.00 0.00 C ATOM 892 OE1 GLN A 58 8.463 7.841 -12.963 1.00 0.00 O ATOM 893 NE2 GLN A 58 8.853 5.790 -13.790 1.00 0.00 N ATOM 0 H GLN A 58 5.321 4.821 -10.851 1.00 0.00 H new ATOM 0 HA GLN A 58 7.592 6.652 -10.742 1.00 0.00 H new ATOM 0 HB2 GLN A 58 4.841 6.736 -12.032 1.00 0.00 H new ATOM 0 HB3 GLN A 58 5.958 8.086 -12.081 1.00 0.00 H new ATOM 0 HG2 GLN A 58 6.458 5.312 -13.216 1.00 0.00 H new ATOM 0 HG3 GLN A 58 6.074 6.750 -14.141 1.00 0.00 H new ATOM 0 HE21 GLN A 58 8.468 4.889 -14.075 1.00 0.00 H new ATOM 0 HE22 GLN A 58 9.855 5.963 -13.866 1.00 0.00 H new ATOM 902 N ARG A 59 6.246 8.712 -9.642 1.00 0.00 N ATOM 903 CA ARG A 59 5.803 9.650 -8.617 1.00 0.00 C ATOM 904 C ARG A 59 4.341 10.035 -8.827 1.00 0.00 C ATOM 905 O ARG A 59 3.502 9.823 -7.952 1.00 0.00 O ATOM 906 CB ARG A 59 6.679 10.904 -8.631 1.00 0.00 C ATOM 907 CG ARG A 59 8.016 10.721 -7.932 1.00 0.00 C ATOM 908 CD ARG A 59 7.902 10.972 -6.437 1.00 0.00 C ATOM 909 NE ARG A 59 7.456 12.331 -6.142 1.00 0.00 N ATOM 910 CZ ARG A 59 7.616 12.917 -4.961 1.00 0.00 C ATOM 911 NH1 ARG A 59 8.208 12.267 -3.969 1.00 0.00 N ATOM 912 NH2 ARG A 59 7.184 14.157 -4.770 1.00 0.00 N ATOM 0 H ARG A 59 6.760 9.140 -10.412 1.00 0.00 H new ATOM 0 HA ARG A 59 5.896 9.161 -7.647 1.00 0.00 H new ATOM 0 HB2 ARG A 59 6.857 11.201 -9.665 1.00 0.00 H new ATOM 0 HB3 ARG A 59 6.138 11.720 -8.153 1.00 0.00 H new ATOM 0 HG2 ARG A 59 8.383 9.709 -8.105 1.00 0.00 H new ATOM 0 HG3 ARG A 59 8.749 11.404 -8.362 1.00 0.00 H new ATOM 0 HD2 ARG A 59 7.202 10.258 -6.002 1.00 0.00 H new ATOM 0 HD3 ARG A 59 8.869 10.798 -5.965 1.00 0.00 H new ATOM 0 HE ARG A 59 6.996 12.859 -6.884 1.00 0.00 H new ATOM 0 HH11 ARG A 59 8.542 11.314 -4.112 1.00 0.00 H new ATOM 0 HH12 ARG A 59 8.329 12.720 -3.063 1.00 0.00 H new ATOM 0 HH21 ARG A 59 6.728 14.661 -5.531 1.00 0.00 H new ATOM 0 HH22 ARG A 59 7.307 14.606 -3.862 1.00 0.00 H new ATOM 926 N SER A 60 4.046 10.601 -9.992 1.00 0.00 N ATOM 927 CA SER A 60 2.687 11.020 -10.316 1.00 0.00 C ATOM 928 C SER A 60 1.671 9.987 -9.835 1.00 0.00 C ATOM 929 O SER A 60 0.544 10.329 -9.476 1.00 0.00 O ATOM 930 CB SER A 60 2.541 11.231 -11.824 1.00 0.00 C ATOM 931 OG SER A 60 1.227 11.647 -12.156 1.00 0.00 O ATOM 0 H SER A 60 4.729 10.780 -10.728 1.00 0.00 H new ATOM 0 HA SER A 60 2.492 11.962 -9.804 1.00 0.00 H new ATOM 0 HB2 SER A 60 3.259 11.979 -12.161 1.00 0.00 H new ATOM 0 HB3 SER A 60 2.776 10.305 -12.348 1.00 0.00 H new ATOM 0 HG SER A 60 1.160 11.777 -13.125 1.00 0.00 H new ATOM 937 N HIS A 61 2.080 8.722 -9.831 1.00 0.00 N ATOM 938 CA HIS A 61 1.207 7.639 -9.395 1.00 0.00 C ATOM 939 C HIS A 61 0.760 7.849 -7.951 1.00 0.00 C ATOM 940 O HIS A 61 -0.418 7.694 -7.626 1.00 0.00 O ATOM 941 CB HIS A 61 1.922 6.294 -9.528 1.00 0.00 C ATOM 942 CG HIS A 61 2.272 5.940 -10.941 1.00 0.00 C ATOM 943 ND1 HIS A 61 2.643 4.669 -11.328 1.00 0.00 N ATOM 944 CD2 HIS A 61 2.305 6.698 -12.061 1.00 0.00 C ATOM 945 CE1 HIS A 61 2.891 4.662 -12.626 1.00 0.00 C ATOM 946 NE2 HIS A 61 2.693 5.881 -13.095 1.00 0.00 N ATOM 0 H HIS A 61 3.010 8.422 -10.125 1.00 0.00 H new ATOM 0 HA HIS A 61 0.324 7.638 -10.034 1.00 0.00 H new ATOM 0 HB2 HIS A 61 2.834 6.316 -8.931 1.00 0.00 H new ATOM 0 HB3 HIS A 61 1.287 5.511 -9.112 1.00 0.00 H new ATOM 0 HD2 HIS A 61 2.070 7.750 -12.130 1.00 0.00 H new ATOM 0 HE1 HIS A 61 3.203 3.805 -13.205 1.00 0.00 H new ATOM 0 HE2 HIS A 61 2.809 6.169 -14.067 1.00 0.00 H new ATOM 954 N LEU A 62 1.707 8.202 -7.089 1.00 0.00 N ATOM 955 CA LEU A 62 1.411 8.434 -5.680 1.00 0.00 C ATOM 956 C LEU A 62 0.999 9.882 -5.440 1.00 0.00 C ATOM 957 O LEU A 62 0.080 10.157 -4.668 1.00 0.00 O ATOM 958 CB LEU A 62 2.629 8.089 -4.820 1.00 0.00 C ATOM 959 CG LEU A 62 2.394 8.051 -3.309 1.00 0.00 C ATOM 960 CD1 LEU A 62 1.919 6.673 -2.877 1.00 0.00 C ATOM 961 CD2 LEU A 62 3.663 8.439 -2.563 1.00 0.00 C ATOM 0 H LEU A 62 2.686 8.334 -7.341 1.00 0.00 H new ATOM 0 HA LEU A 62 0.579 7.789 -5.398 1.00 0.00 H new ATOM 0 HB2 LEU A 62 3.006 7.116 -5.134 1.00 0.00 H new ATOM 0 HB3 LEU A 62 3.413 8.817 -5.027 1.00 0.00 H new ATOM 0 HG LEU A 62 1.616 8.774 -3.063 1.00 0.00 H new ATOM 0 HD11 LEU A 62 1.757 6.665 -1.799 1.00 0.00 H new ATOM 0 HD12 LEU A 62 0.985 6.434 -3.386 1.00 0.00 H new ATOM 0 HD13 LEU A 62 2.674 5.930 -3.136 1.00 0.00 H new ATOM 0 HD21 LEU A 62 3.478 8.407 -1.489 1.00 0.00 H new ATOM 0 HD22 LEU A 62 4.461 7.741 -2.815 1.00 0.00 H new ATOM 0 HD23 LEU A 62 3.960 9.448 -2.850 1.00 0.00 H new ATOM 973 N ILE A 63 1.684 10.805 -6.109 1.00 0.00 N ATOM 974 CA ILE A 63 1.386 12.225 -5.971 1.00 0.00 C ATOM 975 C ILE A 63 -0.118 12.470 -5.928 1.00 0.00 C ATOM 976 O ILE A 63 -0.660 12.894 -4.909 1.00 0.00 O ATOM 977 CB ILE A 63 1.995 13.042 -7.125 1.00 0.00 C ATOM 978 CG1 ILE A 63 3.523 12.993 -7.063 1.00 0.00 C ATOM 979 CG2 ILE A 63 1.504 14.481 -7.072 1.00 0.00 C ATOM 980 CD1 ILE A 63 4.199 13.878 -8.087 1.00 0.00 C ATOM 0 H ILE A 63 2.448 10.594 -6.751 1.00 0.00 H new ATOM 0 HA ILE A 63 1.831 12.551 -5.031 1.00 0.00 H new ATOM 0 HB ILE A 63 1.674 12.603 -8.070 1.00 0.00 H new ATOM 0 HG12 ILE A 63 3.848 13.291 -6.066 1.00 0.00 H new ATOM 0 HG13 ILE A 63 3.852 11.964 -7.211 1.00 0.00 H new ATOM 0 HG21 ILE A 63 1.943 15.046 -7.894 1.00 0.00 H new ATOM 0 HG22 ILE A 63 0.418 14.498 -7.160 1.00 0.00 H new ATOM 0 HG23 ILE A 63 1.799 14.931 -6.124 1.00 0.00 H new ATOM 0 HD11 ILE A 63 5.281 13.793 -7.984 1.00 0.00 H new ATOM 0 HD12 ILE A 63 3.904 13.566 -9.089 1.00 0.00 H new ATOM 0 HD13 ILE A 63 3.900 14.914 -7.927 1.00 0.00 H new ATOM 992 N GLY A 64 -0.789 12.198 -7.044 1.00 0.00 N ATOM 993 CA GLY A 64 -2.225 12.393 -7.113 1.00 0.00 C ATOM 994 C GLY A 64 -2.973 11.559 -6.092 1.00 0.00 C ATOM 995 O GLY A 64 -3.925 12.032 -5.470 1.00 0.00 O ATOM 0 H GLY A 64 -0.363 11.846 -7.901 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -2.453 13.447 -6.954 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -2.576 12.138 -8.113 1.00 0.00 H new ATOM 999 N HIS A 65 -2.543 10.313 -5.918 1.00 0.00 N ATOM 1000 CA HIS A 65 -3.180 9.410 -4.966 1.00 0.00 C ATOM 1001 C HIS A 65 -3.444 10.118 -3.640 1.00 0.00 C ATOM 1002 O HIS A 65 -4.545 10.044 -3.093 1.00 0.00 O ATOM 1003 CB HIS A 65 -2.305 8.178 -4.735 1.00 0.00 C ATOM 1004 CG HIS A 65 -2.872 7.219 -3.734 1.00 0.00 C ATOM 1005 ND1 HIS A 65 -3.970 6.425 -3.991 1.00 0.00 N ATOM 1006 CD2 HIS A 65 -2.486 6.928 -2.470 1.00 0.00 C ATOM 1007 CE1 HIS A 65 -4.236 5.688 -2.928 1.00 0.00 C ATOM 1008 NE2 HIS A 65 -3.350 5.974 -1.991 1.00 0.00 N ATOM 0 H HIS A 65 -1.756 9.906 -6.424 1.00 0.00 H new ATOM 0 HA HIS A 65 -4.135 9.094 -5.385 1.00 0.00 H new ATOM 0 HB2 HIS A 65 -2.165 7.659 -5.683 1.00 0.00 H new ATOM 0 HB3 HIS A 65 -1.319 8.500 -4.399 1.00 0.00 H new ATOM 0 HD1 HIS A 65 -4.495 6.409 -4.866 1.00 0.00 H new ATOM 0 HD2 HIS A 65 -1.654 7.364 -1.937 1.00 0.00 H new ATOM 0 HE1 HIS A 65 -5.041 4.973 -2.840 1.00 0.00 H new ATOM 1016 N HIS A 66 -2.426 10.802 -3.127 1.00 0.00 N ATOM 1017 CA HIS A 66 -2.548 11.522 -1.865 1.00 0.00 C ATOM 1018 C HIS A 66 -3.916 12.186 -1.748 1.00 0.00 C ATOM 1019 O HIS A 66 -4.504 12.233 -0.667 1.00 0.00 O ATOM 1020 CB HIS A 66 -1.445 12.575 -1.745 1.00 0.00 C ATOM 1021 CG HIS A 66 -0.070 11.992 -1.638 1.00 0.00 C ATOM 1022 ND1 HIS A 66 0.793 11.897 -2.709 1.00 0.00 N ATOM 1023 CD2 HIS A 66 0.592 11.475 -0.577 1.00 0.00 C ATOM 1024 CE1 HIS A 66 1.925 11.344 -2.312 1.00 0.00 C ATOM 1025 NE2 HIS A 66 1.829 11.079 -1.022 1.00 0.00 N ATOM 0 H HIS A 66 -1.508 10.873 -3.566 1.00 0.00 H new ATOM 0 HA HIS A 66 -2.443 10.802 -1.053 1.00 0.00 H new ATOM 0 HB2 HIS A 66 -1.485 13.232 -2.614 1.00 0.00 H new ATOM 0 HB3 HIS A 66 -1.638 13.193 -0.868 1.00 0.00 H new ATOM 0 HD2 HIS A 66 0.217 11.390 0.432 1.00 0.00 H new ATOM 0 HE1 HIS A 66 2.783 11.143 -2.936 1.00 0.00 H new ATOM 0 HE2 HIS A 66 2.556 10.650 -0.449 1.00 0.00 H new ATOM 1033 N ARG A 67 -4.417 12.699 -2.867 1.00 0.00 N ATOM 1034 CA ARG A 67 -5.715 13.362 -2.890 1.00 0.00 C ATOM 1035 C ARG A 67 -6.825 12.400 -2.476 1.00 0.00 C ATOM 1036 O ARG A 67 -7.619 12.698 -1.583 1.00 0.00 O ATOM 1037 CB ARG A 67 -6.003 13.920 -4.285 1.00 0.00 C ATOM 1038 CG ARG A 67 -4.921 14.852 -4.804 1.00 0.00 C ATOM 1039 CD ARG A 67 -5.126 16.275 -4.309 1.00 0.00 C ATOM 1040 NE ARG A 67 -4.672 16.447 -2.932 1.00 0.00 N ATOM 1041 CZ ARG A 67 -5.088 17.427 -2.137 1.00 0.00 C ATOM 1042 NH1 ARG A 67 -5.963 18.318 -2.581 1.00 0.00 N ATOM 1043 NH2 ARG A 67 -4.628 17.516 -0.896 1.00 0.00 N ATOM 0 H ARG A 67 -3.943 12.668 -3.770 1.00 0.00 H new ATOM 0 HA ARG A 67 -5.686 14.185 -2.176 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -6.120 13.090 -4.982 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -6.952 14.455 -4.264 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -3.944 14.491 -4.483 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -4.922 14.841 -5.894 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -4.586 16.965 -4.957 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -6.183 16.534 -4.377 1.00 0.00 H new ATOM 0 HE ARG A 67 -3.998 15.778 -2.560 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -6.318 18.252 -3.535 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -6.281 19.069 -1.969 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -3.954 16.832 -0.551 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -4.948 18.269 -0.286 1.00 0.00 H new ATOM 1057 N VAL A 68 -6.874 11.244 -3.131 1.00 0.00 N ATOM 1058 CA VAL A 68 -7.885 10.238 -2.831 1.00 0.00 C ATOM 1059 C VAL A 68 -8.031 10.036 -1.327 1.00 0.00 C ATOM 1060 O VAL A 68 -9.088 9.628 -0.844 1.00 0.00 O ATOM 1061 CB VAL A 68 -7.544 8.887 -3.489 1.00 0.00 C ATOM 1062 CG1 VAL A 68 -6.485 8.152 -2.681 1.00 0.00 C ATOM 1063 CG2 VAL A 68 -8.797 8.037 -3.638 1.00 0.00 C ATOM 0 H VAL A 68 -6.225 10.981 -3.873 1.00 0.00 H new ATOM 0 HA VAL A 68 -8.827 10.605 -3.238 1.00 0.00 H new ATOM 0 HB VAL A 68 -7.141 9.078 -4.484 1.00 0.00 H new ATOM 0 HG11 VAL A 68 -6.257 7.200 -3.161 1.00 0.00 H new ATOM 0 HG12 VAL A 68 -5.581 8.758 -2.630 1.00 0.00 H new ATOM 0 HG13 VAL A 68 -6.858 7.970 -1.673 1.00 0.00 H new ATOM 0 HG21 VAL A 68 -8.538 7.086 -4.104 1.00 0.00 H new ATOM 0 HG22 VAL A 68 -9.231 7.853 -2.655 1.00 0.00 H new ATOM 0 HG23 VAL A 68 -9.521 8.562 -4.261 1.00 0.00 H new