USER MOD reduce.3.24.130724 H: found=0, std=0, add=363, rem=0, adj=19 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 130:sc= 0.58 USER MOD Set 1.2: A 52 CYS SG : rot -59:sc= -1.01 USER MOD Set 1.3: A 65 HIS : no HD1:sc= -1.26 K(o=-1.7,f=-3.2) USER MOD Set 2.1: A 21 CYS SG : rot -147:sc= -0.249 USER MOD Set 2.2: A 24 CYS SG : rot 167:sc= 0.228 USER MOD Set 2.3: A 26 LYS NZ :NH3+ 146:sc= -0.748 (180deg=-2.14!) USER MOD Set 2.4: A 37 HIS : no HD1:sc= -1.03 K(o=-1.2,f=-3.8) USER MOD Set 2.5: A 41 HIS : no HE2:sc= 0.599 K(o=-1.2,f=-6.9) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -111:sc= 0.964 (180deg=-0.0306) 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= -0.0517 K(o=-0.052,f=-2.4) USER MOD Single : A 31 SER OG : rot 180:sc= -0.185 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+ -147:sc= -0.0726 (180deg=-1.18) USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD Single : A 47 TYR OH : rot 180:sc= -0.259 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 GLN : amide:sc= -0.564 X(o=-0.56,f=-0.71) USER MOD Single : A 60 SER OG : rot 180:sc= 0 USER MOD Single : A 61 HIS :FLIP no HD1:sc= -5.21! C(o=-6.7!,f=-5.2!) USER MOD Single : A 66 HIS : no HE2:sc= -0.336 K(o=-0.34,f=-1.3) USER MOD ----------------------------------------------------------------- ATOM 285 N TYR A 19 11.320 9.119 14.359 1.00 0.00 N ATOM 286 CA TYR A 19 11.880 8.315 13.279 1.00 0.00 C ATOM 287 C TYR A 19 11.288 8.723 11.933 1.00 0.00 C ATOM 288 O TYR A 19 10.149 9.184 11.855 1.00 0.00 O ATOM 289 CB TYR A 19 11.619 6.829 13.534 1.00 0.00 C ATOM 290 CG TYR A 19 12.313 6.296 14.767 1.00 0.00 C ATOM 291 CD1 TYR A 19 12.012 6.795 16.028 1.00 0.00 C ATOM 292 CD2 TYR A 19 13.268 5.292 14.671 1.00 0.00 C ATOM 293 CE1 TYR A 19 12.643 6.311 17.157 1.00 0.00 C ATOM 294 CE2 TYR A 19 13.904 4.801 15.795 1.00 0.00 C ATOM 295 CZ TYR A 19 13.588 5.314 17.036 1.00 0.00 C ATOM 296 OH TYR A 19 14.219 4.829 18.158 1.00 0.00 O ATOM 0 HA TYR A 19 12.956 8.489 13.250 1.00 0.00 H new ATOM 0 HB2 TYR A 19 10.545 6.669 13.634 1.00 0.00 H new ATOM 0 HB3 TYR A 19 11.947 6.257 12.666 1.00 0.00 H new ATOM 0 HD1 TYR A 19 11.272 7.575 16.127 1.00 0.00 H new ATOM 0 HD2 TYR A 19 13.518 4.888 13.701 1.00 0.00 H new ATOM 0 HE1 TYR A 19 12.398 6.711 18.130 1.00 0.00 H new ATOM 0 HE2 TYR A 19 14.644 4.020 15.703 1.00 0.00 H new ATOM 0 HH TYR A 19 14.855 4.130 17.899 1.00 0.00 H new ATOM 306 N LYS A 20 12.071 8.549 10.873 1.00 0.00 N ATOM 307 CA LYS A 20 11.627 8.896 9.529 1.00 0.00 C ATOM 308 C LYS A 20 12.508 8.230 8.476 1.00 0.00 C ATOM 309 O LYS A 20 13.721 8.437 8.446 1.00 0.00 O ATOM 310 CB LYS A 20 11.647 10.414 9.339 1.00 0.00 C ATOM 311 CG LYS A 20 10.924 10.880 8.087 1.00 0.00 C ATOM 312 CD LYS A 20 11.097 12.374 7.866 1.00 0.00 C ATOM 313 CE LYS A 20 10.570 12.801 6.505 1.00 0.00 C ATOM 314 NZ LYS A 20 9.089 12.961 6.509 1.00 0.00 N ATOM 0 H LYS A 20 13.017 8.169 10.920 1.00 0.00 H new ATOM 0 HA LYS A 20 10.606 8.534 9.406 1.00 0.00 H new ATOM 0 HB2 LYS A 20 11.191 10.887 10.209 1.00 0.00 H new ATOM 0 HB3 LYS A 20 12.682 10.753 9.298 1.00 0.00 H new ATOM 0 HG2 LYS A 20 11.305 10.337 7.222 1.00 0.00 H new ATOM 0 HG3 LYS A 20 9.863 10.644 8.169 1.00 0.00 H new ATOM 0 HD2 LYS A 20 10.572 12.922 8.649 1.00 0.00 H new ATOM 0 HD3 LYS A 20 12.152 12.635 7.947 1.00 0.00 H new ATOM 0 HE2 LYS A 20 11.036 13.742 6.214 1.00 0.00 H new ATOM 0 HE3 LYS A 20 10.853 12.060 5.757 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 8.657 12.211 5.932 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 8.735 12.894 7.485 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 8.839 13.890 6.113 1.00 0.00 H new ATOM 328 N CYS A 21 11.889 7.431 7.614 1.00 0.00 N ATOM 329 CA CYS A 21 12.616 6.735 6.559 1.00 0.00 C ATOM 330 C CYS A 21 13.051 7.707 5.466 1.00 0.00 C ATOM 331 O CYS A 21 12.369 7.865 4.453 1.00 0.00 O ATOM 332 CB CYS A 21 11.747 5.629 5.956 1.00 0.00 C ATOM 333 SG CYS A 21 12.676 4.401 4.982 1.00 0.00 S ATOM 0 H CYS A 21 10.885 7.249 7.625 1.00 0.00 H new ATOM 0 HA CYS A 21 13.507 6.288 7.000 1.00 0.00 H new ATOM 0 HB2 CYS A 21 11.221 5.116 6.761 1.00 0.00 H new ATOM 0 HB3 CYS A 21 10.989 6.084 5.319 1.00 0.00 H new ATOM 0 HG CYS A 21 11.934 3.970 4.005 1.00 0.00 H new ATOM 338 N ASP A 22 14.192 8.354 5.678 1.00 0.00 N ATOM 339 CA ASP A 22 14.720 9.310 4.711 1.00 0.00 C ATOM 340 C ASP A 22 14.674 8.735 3.299 1.00 0.00 C ATOM 341 O ASP A 22 14.564 9.474 2.321 1.00 0.00 O ATOM 342 CB ASP A 22 16.155 9.694 5.073 1.00 0.00 C ATOM 343 CG ASP A 22 16.904 10.302 3.904 1.00 0.00 C ATOM 344 OD1 ASP A 22 16.329 11.175 3.221 1.00 0.00 O ATOM 345 OD2 ASP A 22 18.065 9.904 3.671 1.00 0.00 O ATOM 0 H ASP A 22 14.769 8.234 6.511 1.00 0.00 H new ATOM 0 HA ASP A 22 14.095 10.203 4.741 1.00 0.00 H new ATOM 0 HB2 ASP A 22 16.140 10.404 5.900 1.00 0.00 H new ATOM 0 HB3 ASP A 22 16.688 8.809 5.422 1.00 0.00 H new ATOM 350 N GLU A 23 14.762 7.412 3.200 1.00 0.00 N ATOM 351 CA GLU A 23 14.733 6.739 1.907 1.00 0.00 C ATOM 352 C GLU A 23 13.563 7.236 1.062 1.00 0.00 C ATOM 353 O GLU A 23 13.735 7.606 -0.100 1.00 0.00 O ATOM 354 CB GLU A 23 14.632 5.225 2.098 1.00 0.00 C ATOM 355 CG GLU A 23 15.834 4.618 2.800 1.00 0.00 C ATOM 356 CD GLU A 23 15.691 3.124 3.016 1.00 0.00 C ATOM 357 OE1 GLU A 23 15.159 2.725 4.073 1.00 0.00 O ATOM 358 OE2 GLU A 23 16.112 2.353 2.128 1.00 0.00 O ATOM 0 H GLU A 23 14.854 6.786 4.000 1.00 0.00 H new ATOM 0 HA GLU A 23 15.661 6.971 1.384 1.00 0.00 H new ATOM 0 HB2 GLU A 23 13.734 4.999 2.673 1.00 0.00 H new ATOM 0 HB3 GLU A 23 14.514 4.752 1.123 1.00 0.00 H new ATOM 0 HG2 GLU A 23 16.730 4.812 2.211 1.00 0.00 H new ATOM 0 HG3 GLU A 23 15.973 5.109 3.763 1.00 0.00 H new ATOM 365 N CYS A 24 12.373 7.241 1.653 1.00 0.00 N ATOM 366 CA CYS A 24 11.174 7.690 0.956 1.00 0.00 C ATOM 367 C CYS A 24 10.642 8.983 1.568 1.00 0.00 C ATOM 368 O CYS A 24 10.276 9.916 0.854 1.00 0.00 O ATOM 369 CB CYS A 24 10.095 6.607 1.004 1.00 0.00 C ATOM 370 SG CYS A 24 9.971 5.752 2.608 1.00 0.00 S ATOM 0 H CYS A 24 12.213 6.939 2.614 1.00 0.00 H new ATOM 0 HA CYS A 24 11.438 7.883 -0.084 1.00 0.00 H new ATOM 0 HB2 CYS A 24 9.131 7.059 0.770 1.00 0.00 H new ATOM 0 HB3 CYS A 24 10.299 5.871 0.227 1.00 0.00 H new ATOM 0 HG CYS A 24 8.871 5.061 2.647 1.00 0.00 H new ATOM 375 N GLY A 25 10.601 9.029 2.896 1.00 0.00 N ATOM 376 CA GLY A 25 10.112 10.211 3.582 1.00 0.00 C ATOM 377 C GLY A 25 8.952 9.904 4.510 1.00 0.00 C ATOM 378 O GLY A 25 8.167 10.790 4.848 1.00 0.00 O ATOM 0 H GLY A 25 10.897 8.269 3.509 1.00 0.00 H new ATOM 0 HA2 GLY A 25 10.924 10.657 4.156 1.00 0.00 H new ATOM 0 HA3 GLY A 25 9.798 10.951 2.846 1.00 0.00 H new ATOM 382 N LYS A 26 8.843 8.646 4.921 1.00 0.00 N ATOM 383 CA LYS A 26 7.771 8.223 5.815 1.00 0.00 C ATOM 384 C LYS A 26 8.212 8.308 7.272 1.00 0.00 C ATOM 385 O LYS A 26 9.403 8.422 7.564 1.00 0.00 O ATOM 386 CB LYS A 26 7.337 6.793 5.484 1.00 0.00 C ATOM 387 CG LYS A 26 5.877 6.513 5.796 1.00 0.00 C ATOM 388 CD LYS A 26 5.434 5.174 5.231 1.00 0.00 C ATOM 389 CE LYS A 26 4.949 5.307 3.796 1.00 0.00 C ATOM 390 NZ LYS A 26 6.081 5.442 2.838 1.00 0.00 N ATOM 0 H LYS A 26 9.484 7.901 4.649 1.00 0.00 H new ATOM 0 HA LYS A 26 6.925 8.895 5.671 1.00 0.00 H new ATOM 0 HB2 LYS A 26 7.517 6.604 4.426 1.00 0.00 H new ATOM 0 HB3 LYS A 26 7.960 6.095 6.043 1.00 0.00 H new ATOM 0 HG2 LYS A 26 5.726 6.521 6.876 1.00 0.00 H new ATOM 0 HG3 LYS A 26 5.256 7.307 5.381 1.00 0.00 H new ATOM 0 HD2 LYS A 26 6.264 4.468 5.272 1.00 0.00 H new ATOM 0 HD3 LYS A 26 4.636 4.763 5.849 1.00 0.00 H new ATOM 0 HE2 LYS A 26 4.352 4.434 3.532 1.00 0.00 H new ATOM 0 HE3 LYS A 26 4.297 6.176 3.712 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 5.835 4.975 1.942 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 6.270 6.450 2.663 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 6.930 4.995 3.239 1.00 0.00 H new ATOM 404 N SER A 27 7.246 8.248 8.183 1.00 0.00 N ATOM 405 CA SER A 27 7.536 8.320 9.610 1.00 0.00 C ATOM 406 C SER A 27 6.724 7.284 10.382 1.00 0.00 C ATOM 407 O SER A 27 5.722 6.768 9.886 1.00 0.00 O ATOM 408 CB SER A 27 7.233 9.722 10.144 1.00 0.00 C ATOM 409 OG SER A 27 5.950 10.159 9.731 1.00 0.00 O ATOM 0 H SER A 27 6.256 8.150 7.958 1.00 0.00 H new ATOM 0 HA SER A 27 8.595 8.106 9.751 1.00 0.00 H new ATOM 0 HB2 SER A 27 7.287 9.719 11.233 1.00 0.00 H new ATOM 0 HB3 SER A 27 7.990 10.421 9.789 1.00 0.00 H new ATOM 0 HG SER A 27 5.780 11.056 10.086 1.00 0.00 H new ATOM 415 N PHE A 28 7.164 6.985 11.600 1.00 0.00 N ATOM 416 CA PHE A 28 6.480 6.010 12.442 1.00 0.00 C ATOM 417 C PHE A 28 6.632 6.365 13.918 1.00 0.00 C ATOM 418 O PHE A 28 7.651 6.917 14.333 1.00 0.00 O ATOM 419 CB PHE A 28 7.031 4.606 12.183 1.00 0.00 C ATOM 420 CG PHE A 28 6.950 4.186 10.744 1.00 0.00 C ATOM 421 CD1 PHE A 28 7.908 4.601 9.833 1.00 0.00 C ATOM 422 CD2 PHE A 28 5.916 3.377 10.301 1.00 0.00 C ATOM 423 CE1 PHE A 28 7.837 4.216 8.507 1.00 0.00 C ATOM 424 CE2 PHE A 28 5.840 2.988 8.977 1.00 0.00 C ATOM 425 CZ PHE A 28 6.801 3.409 8.079 1.00 0.00 C ATOM 0 H PHE A 28 7.991 7.404 12.026 1.00 0.00 H new ATOM 0 HA PHE A 28 5.420 6.029 12.190 1.00 0.00 H new ATOM 0 HB2 PHE A 28 8.071 4.567 12.506 1.00 0.00 H new ATOM 0 HB3 PHE A 28 6.481 3.890 12.794 1.00 0.00 H new ATOM 0 HD1 PHE A 28 8.720 5.233 10.163 1.00 0.00 H new ATOM 0 HD2 PHE A 28 5.161 3.047 10.999 1.00 0.00 H new ATOM 0 HE1 PHE A 28 8.590 4.546 7.807 1.00 0.00 H new ATOM 0 HE2 PHE A 28 5.030 2.355 8.645 1.00 0.00 H new ATOM 0 HZ PHE A 28 6.743 3.108 7.044 1.00 0.00 H new ATOM 435 N SER A 29 5.610 6.044 14.706 1.00 0.00 N ATOM 436 CA SER A 29 5.627 6.332 16.135 1.00 0.00 C ATOM 437 C SER A 29 6.476 5.310 16.885 1.00 0.00 C ATOM 438 O SER A 29 7.121 5.634 17.883 1.00 0.00 O ATOM 439 CB SER A 29 4.203 6.336 16.693 1.00 0.00 C ATOM 440 OG SER A 29 3.383 7.255 15.991 1.00 0.00 O ATOM 0 H SER A 29 4.760 5.585 14.378 1.00 0.00 H new ATOM 0 HA SER A 29 6.068 7.319 16.276 1.00 0.00 H new ATOM 0 HB2 SER A 29 3.778 5.335 16.620 1.00 0.00 H new ATOM 0 HB3 SER A 29 4.224 6.597 17.751 1.00 0.00 H new ATOM 0 HG SER A 29 2.477 7.238 16.365 1.00 0.00 H new ATOM 446 N HIS A 30 6.470 4.073 16.398 1.00 0.00 N ATOM 447 CA HIS A 30 7.239 3.002 17.021 1.00 0.00 C ATOM 448 C HIS A 30 8.407 2.584 16.133 1.00 0.00 C ATOM 449 O HIS A 30 8.210 2.098 15.019 1.00 0.00 O ATOM 450 CB HIS A 30 6.341 1.797 17.302 1.00 0.00 C ATOM 451 CG HIS A 30 6.760 1.004 18.502 1.00 0.00 C ATOM 452 ND1 HIS A 30 7.418 -0.205 18.412 1.00 0.00 N ATOM 453 CD2 HIS A 30 6.615 1.254 19.824 1.00 0.00 C ATOM 454 CE1 HIS A 30 7.656 -0.665 19.627 1.00 0.00 C ATOM 455 NE2 HIS A 30 7.180 0.202 20.502 1.00 0.00 N ATOM 0 H HIS A 30 5.941 3.788 15.574 1.00 0.00 H new ATOM 0 HA HIS A 30 7.638 3.376 17.964 1.00 0.00 H new ATOM 0 HB2 HIS A 30 5.317 2.143 17.445 1.00 0.00 H new ATOM 0 HB3 HIS A 30 6.338 1.145 16.429 1.00 0.00 H new ATOM 0 HD2 HIS A 30 6.143 2.120 20.264 1.00 0.00 H new ATOM 0 HE1 HIS A 30 8.155 -1.593 19.865 1.00 0.00 H new ATOM 0 HE2 HIS A 30 7.225 0.106 21.516 1.00 0.00 H new ATOM 463 N SER A 31 9.623 2.777 16.633 1.00 0.00 N ATOM 464 CA SER A 31 10.823 2.424 15.882 1.00 0.00 C ATOM 465 C SER A 31 10.681 1.044 15.248 1.00 0.00 C ATOM 466 O SER A 31 10.960 0.862 14.063 1.00 0.00 O ATOM 467 CB SER A 31 12.049 2.454 16.797 1.00 0.00 C ATOM 468 OG SER A 31 12.021 1.381 17.722 1.00 0.00 O ATOM 0 H SER A 31 9.804 3.176 17.554 1.00 0.00 H new ATOM 0 HA SER A 31 10.953 3.158 15.087 1.00 0.00 H new ATOM 0 HB2 SER A 31 12.957 2.397 16.196 1.00 0.00 H new ATOM 0 HB3 SER A 31 12.082 3.401 17.335 1.00 0.00 H new ATOM 0 HG SER A 31 12.816 1.421 18.294 1.00 0.00 H new ATOM 474 N SER A 32 10.245 0.075 16.046 1.00 0.00 N ATOM 475 CA SER A 32 10.069 -1.291 15.565 1.00 0.00 C ATOM 476 C SER A 32 9.380 -1.302 14.203 1.00 0.00 C ATOM 477 O SER A 32 9.916 -1.831 13.229 1.00 0.00 O ATOM 478 CB SER A 32 9.252 -2.106 16.569 1.00 0.00 C ATOM 479 OG SER A 32 9.595 -3.480 16.509 1.00 0.00 O ATOM 0 H SER A 32 10.007 0.210 17.029 1.00 0.00 H new ATOM 0 HA SER A 32 11.055 -1.743 15.458 1.00 0.00 H new ATOM 0 HB2 SER A 32 9.426 -1.728 17.576 1.00 0.00 H new ATOM 0 HB3 SER A 32 8.189 -1.984 16.362 1.00 0.00 H new ATOM 0 HG SER A 32 9.061 -3.979 17.161 1.00 0.00 H new ATOM 485 N ASP A 33 8.190 -0.715 14.144 1.00 0.00 N ATOM 486 CA ASP A 33 7.427 -0.656 12.903 1.00 0.00 C ATOM 487 C ASP A 33 8.327 -0.281 11.729 1.00 0.00 C ATOM 488 O ASP A 33 8.516 -1.068 10.801 1.00 0.00 O ATOM 489 CB ASP A 33 6.285 0.354 13.028 1.00 0.00 C ATOM 490 CG ASP A 33 5.084 -0.219 13.755 1.00 0.00 C ATOM 491 OD1 ASP A 33 5.275 -1.121 14.598 1.00 0.00 O ATOM 492 OD2 ASP A 33 3.954 0.236 13.482 1.00 0.00 O ATOM 0 H ASP A 33 7.733 -0.273 14.941 1.00 0.00 H new ATOM 0 HA ASP A 33 7.008 -1.645 12.716 1.00 0.00 H new ATOM 0 HB2 ASP A 33 6.641 1.237 13.559 1.00 0.00 H new ATOM 0 HB3 ASP A 33 5.982 0.681 12.033 1.00 0.00 H new ATOM 497 N LEU A 34 8.880 0.926 11.777 1.00 0.00 N ATOM 498 CA LEU A 34 9.760 1.407 10.717 1.00 0.00 C ATOM 499 C LEU A 34 10.667 0.289 10.214 1.00 0.00 C ATOM 500 O LEU A 34 10.610 -0.091 9.044 1.00 0.00 O ATOM 501 CB LEU A 34 10.606 2.578 11.221 1.00 0.00 C ATOM 502 CG LEU A 34 11.982 2.738 10.576 1.00 0.00 C ATOM 503 CD1 LEU A 34 11.853 3.343 9.186 1.00 0.00 C ATOM 504 CD2 LEU A 34 12.885 3.596 11.451 1.00 0.00 C ATOM 0 H LEU A 34 8.735 1.589 12.538 1.00 0.00 H new ATOM 0 HA LEU A 34 9.138 1.746 9.888 1.00 0.00 H new ATOM 0 HB2 LEU A 34 10.045 3.499 11.065 1.00 0.00 H new ATOM 0 HB3 LEU A 34 10.742 2.465 12.297 1.00 0.00 H new ATOM 0 HG LEU A 34 12.434 1.751 10.480 1.00 0.00 H new ATOM 0 HD11 LEU A 34 12.843 3.449 8.742 1.00 0.00 H new ATOM 0 HD12 LEU A 34 11.243 2.691 8.561 1.00 0.00 H new ATOM 0 HD13 LEU A 34 11.380 4.323 9.258 1.00 0.00 H new ATOM 0 HD21 LEU A 34 13.861 3.699 10.976 1.00 0.00 H new ATOM 0 HD22 LEU A 34 12.438 4.582 11.579 1.00 0.00 H new ATOM 0 HD23 LEU A 34 13.004 3.122 12.425 1.00 0.00 H new ATOM 516 N SER A 35 11.502 -0.235 11.105 1.00 0.00 N ATOM 517 CA SER A 35 12.423 -1.309 10.751 1.00 0.00 C ATOM 518 C SER A 35 11.787 -2.258 9.739 1.00 0.00 C ATOM 519 O SER A 35 12.392 -2.593 8.720 1.00 0.00 O ATOM 520 CB SER A 35 12.840 -2.085 12.002 1.00 0.00 C ATOM 521 OG SER A 35 13.722 -1.320 12.805 1.00 0.00 O ATOM 0 H SER A 35 11.560 0.067 12.078 1.00 0.00 H new ATOM 0 HA SER A 35 13.308 -0.861 10.298 1.00 0.00 H new ATOM 0 HB2 SER A 35 11.955 -2.352 12.580 1.00 0.00 H new ATOM 0 HB3 SER A 35 13.324 -3.017 11.711 1.00 0.00 H new ATOM 0 HG SER A 35 13.973 -1.837 13.599 1.00 0.00 H new ATOM 527 N LYS A 36 10.564 -2.687 10.027 1.00 0.00 N ATOM 528 CA LYS A 36 9.843 -3.596 9.144 1.00 0.00 C ATOM 529 C LYS A 36 9.527 -2.924 7.812 1.00 0.00 C ATOM 530 O LYS A 36 9.621 -3.546 6.753 1.00 0.00 O ATOM 531 CB LYS A 36 8.548 -4.067 9.809 1.00 0.00 C ATOM 532 CG LYS A 36 8.769 -4.788 11.128 1.00 0.00 C ATOM 533 CD LYS A 36 7.548 -4.693 12.027 1.00 0.00 C ATOM 534 CE LYS A 36 6.508 -5.743 11.666 1.00 0.00 C ATOM 535 NZ LYS A 36 5.725 -5.357 10.460 1.00 0.00 N ATOM 0 H LYS A 36 10.050 -2.420 10.866 1.00 0.00 H new ATOM 0 HA LYS A 36 10.481 -4.459 8.954 1.00 0.00 H new ATOM 0 HB2 LYS A 36 7.903 -3.205 9.979 1.00 0.00 H new ATOM 0 HB3 LYS A 36 8.019 -4.731 9.126 1.00 0.00 H new ATOM 0 HG2 LYS A 36 9.000 -5.836 10.937 1.00 0.00 H new ATOM 0 HG3 LYS A 36 9.632 -4.359 11.638 1.00 0.00 H new ATOM 0 HD2 LYS A 36 7.849 -4.820 13.067 1.00 0.00 H new ATOM 0 HD3 LYS A 36 7.108 -3.699 11.942 1.00 0.00 H new ATOM 0 HE2 LYS A 36 7.003 -6.698 11.487 1.00 0.00 H new ATOM 0 HE3 LYS A 36 5.831 -5.888 12.508 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 4.753 -5.717 10.547 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 5.704 -4.321 10.377 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 6.170 -5.763 9.612 1.00 0.00 H new ATOM 549 N HIS A 37 9.154 -1.649 7.871 1.00 0.00 N ATOM 550 CA HIS A 37 8.826 -0.892 6.668 1.00 0.00 C ATOM 551 C HIS A 37 10.048 -0.747 5.767 1.00 0.00 C ATOM 552 O HIS A 37 9.973 -0.979 4.561 1.00 0.00 O ATOM 553 CB HIS A 37 8.286 0.489 7.041 1.00 0.00 C ATOM 554 CG HIS A 37 8.389 1.492 5.934 1.00 0.00 C ATOM 555 ND1 HIS A 37 7.386 1.700 5.011 1.00 0.00 N ATOM 556 CD2 HIS A 37 9.385 2.348 5.604 1.00 0.00 C ATOM 557 CE1 HIS A 37 7.760 2.639 4.161 1.00 0.00 C ATOM 558 NE2 HIS A 37 8.970 3.049 4.499 1.00 0.00 N ATOM 0 H HIS A 37 9.071 -1.119 8.739 1.00 0.00 H new ATOM 0 HA HIS A 37 8.058 -1.439 6.122 1.00 0.00 H new ATOM 0 HB2 HIS A 37 7.241 0.394 7.337 1.00 0.00 H new ATOM 0 HB3 HIS A 37 8.831 0.861 7.909 1.00 0.00 H new ATOM 0 HD2 HIS A 37 10.330 2.459 6.115 1.00 0.00 H new ATOM 0 HE1 HIS A 37 7.176 3.009 3.331 1.00 0.00 H new ATOM 0 HE2 HIS A 37 9.508 3.769 4.017 1.00 0.00 H new ATOM 566 N ARG A 38 11.173 -0.362 6.362 1.00 0.00 N ATOM 567 CA ARG A 38 12.411 -0.184 5.612 1.00 0.00 C ATOM 568 C ARG A 38 12.612 -1.323 4.617 1.00 0.00 C ATOM 569 O ARG A 38 13.232 -1.143 3.569 1.00 0.00 O ATOM 570 CB ARG A 38 13.604 -0.110 6.567 1.00 0.00 C ATOM 571 CG ARG A 38 13.493 1.004 7.595 1.00 0.00 C ATOM 572 CD ARG A 38 14.862 1.532 7.994 1.00 0.00 C ATOM 573 NE ARG A 38 14.880 2.024 9.369 1.00 0.00 N ATOM 574 CZ ARG A 38 15.969 2.040 10.130 1.00 0.00 C ATOM 575 NH1 ARG A 38 17.122 1.595 9.651 1.00 0.00 N ATOM 576 NH2 ARG A 38 15.905 2.503 11.372 1.00 0.00 N ATOM 0 H ARG A 38 11.252 -0.168 7.360 1.00 0.00 H new ATOM 0 HA ARG A 38 12.340 0.752 5.057 1.00 0.00 H new ATOM 0 HB2 ARG A 38 13.703 -1.063 7.086 1.00 0.00 H new ATOM 0 HB3 ARG A 38 14.515 0.033 5.986 1.00 0.00 H new ATOM 0 HG2 ARG A 38 12.892 1.818 7.188 1.00 0.00 H new ATOM 0 HG3 ARG A 38 12.973 0.635 8.479 1.00 0.00 H new ATOM 0 HD2 ARG A 38 15.602 0.740 7.883 1.00 0.00 H new ATOM 0 HD3 ARG A 38 15.152 2.336 7.318 1.00 0.00 H new ATOM 0 HE ARG A 38 14.009 2.375 9.767 1.00 0.00 H new ATOM 0 HH11 ARG A 38 17.174 1.239 8.696 1.00 0.00 H new ATOM 0 HH12 ARG A 38 17.957 1.608 10.237 1.00 0.00 H new ATOM 0 HH21 ARG A 38 15.019 2.847 11.743 1.00 0.00 H new ATOM 0 HH22 ARG A 38 16.741 2.515 11.956 1.00 0.00 H new ATOM 590 N ARG A 39 12.085 -2.496 4.953 1.00 0.00 N ATOM 591 CA ARG A 39 12.209 -3.665 4.091 1.00 0.00 C ATOM 592 C ARG A 39 11.633 -3.381 2.706 1.00 0.00 C ATOM 593 O ARG A 39 12.218 -3.756 1.689 1.00 0.00 O ATOM 594 CB ARG A 39 11.494 -4.864 4.716 1.00 0.00 C ATOM 595 CG ARG A 39 11.969 -5.191 6.122 1.00 0.00 C ATOM 596 CD ARG A 39 11.380 -6.502 6.619 1.00 0.00 C ATOM 597 NE ARG A 39 11.814 -6.818 7.977 1.00 0.00 N ATOM 598 CZ ARG A 39 11.768 -8.039 8.498 1.00 0.00 C ATOM 599 NH1 ARG A 39 11.309 -9.053 7.778 1.00 0.00 N ATOM 600 NH2 ARG A 39 12.182 -8.247 9.741 1.00 0.00 N ATOM 0 H ARG A 39 11.568 -2.662 5.816 1.00 0.00 H new ATOM 0 HA ARG A 39 13.269 -3.898 3.985 1.00 0.00 H new ATOM 0 HB2 ARG A 39 10.423 -4.665 4.741 1.00 0.00 H new ATOM 0 HB3 ARG A 39 11.642 -5.737 4.080 1.00 0.00 H new ATOM 0 HG2 ARG A 39 13.057 -5.252 6.134 1.00 0.00 H new ATOM 0 HG3 ARG A 39 11.687 -4.385 6.799 1.00 0.00 H new ATOM 0 HD2 ARG A 39 10.292 -6.444 6.591 1.00 0.00 H new ATOM 0 HD3 ARG A 39 11.674 -7.309 5.948 1.00 0.00 H new ATOM 0 HE ARG A 39 12.172 -6.059 8.557 1.00 0.00 H new ATOM 0 HH11 ARG A 39 10.990 -8.896 6.822 1.00 0.00 H new ATOM 0 HH12 ARG A 39 11.275 -9.990 8.180 1.00 0.00 H new ATOM 0 HH21 ARG A 39 12.536 -7.469 10.298 1.00 0.00 H new ATOM 0 HH22 ARG A 39 12.146 -9.185 10.140 1.00 0.00 H new ATOM 614 N THR A 40 10.482 -2.718 2.674 1.00 0.00 N ATOM 615 CA THR A 40 9.826 -2.385 1.415 1.00 0.00 C ATOM 616 C THR A 40 10.828 -1.857 0.396 1.00 0.00 C ATOM 617 O THR A 40 10.590 -1.912 -0.811 1.00 0.00 O ATOM 618 CB THR A 40 8.717 -1.336 1.619 1.00 0.00 C ATOM 619 OG1 THR A 40 8.092 -1.034 0.367 1.00 0.00 O ATOM 620 CG2 THR A 40 9.282 -0.063 2.230 1.00 0.00 C ATOM 0 H THR A 40 9.984 -2.401 3.506 1.00 0.00 H new ATOM 0 HA THR A 40 9.380 -3.305 1.038 1.00 0.00 H new ATOM 0 HB THR A 40 7.977 -1.751 2.303 1.00 0.00 H new ATOM 0 HG1 THR A 40 7.387 -0.367 0.506 1.00 0.00 H new ATOM 0 HG21 THR A 40 8.480 0.663 2.365 1.00 0.00 H new ATOM 0 HG22 THR A 40 9.731 -0.291 3.197 1.00 0.00 H new ATOM 0 HG23 THR A 40 10.041 0.353 1.567 1.00 0.00 H new ATOM 628 N HIS A 41 11.952 -1.345 0.888 1.00 0.00 N ATOM 629 CA HIS A 41 12.992 -0.807 0.019 1.00 0.00 C ATOM 630 C HIS A 41 14.011 -1.884 -0.340 1.00 0.00 C ATOM 631 O HIS A 41 15.213 -1.712 -0.134 1.00 0.00 O ATOM 632 CB HIS A 41 13.695 0.370 0.696 1.00 0.00 C ATOM 633 CG HIS A 41 12.752 1.413 1.214 1.00 0.00 C ATOM 634 ND1 HIS A 41 11.852 2.079 0.409 1.00 0.00 N ATOM 635 CD2 HIS A 41 12.572 1.902 2.463 1.00 0.00 C ATOM 636 CE1 HIS A 41 11.160 2.934 1.141 1.00 0.00 C ATOM 637 NE2 HIS A 41 11.577 2.846 2.391 1.00 0.00 N ATOM 0 H HIS A 41 12.165 -1.292 1.884 1.00 0.00 H new ATOM 0 HA HIS A 41 12.518 -0.458 -0.899 1.00 0.00 H new ATOM 0 HB2 HIS A 41 14.299 -0.005 1.522 1.00 0.00 H new ATOM 0 HB3 HIS A 41 14.380 0.832 -0.015 1.00 0.00 H new ATOM 0 HD1 HIS A 41 11.738 1.934 -0.594 1.00 0.00 H new ATOM 0 HD2 HIS A 41 13.110 1.605 3.351 1.00 0.00 H new ATOM 0 HE1 HIS A 41 10.385 3.593 0.779 1.00 0.00 H new ATOM 703 N PRO A 46 8.872 1.894 -4.954 1.00 0.00 N ATOM 704 CA PRO A 46 9.370 2.902 -4.013 1.00 0.00 C ATOM 705 C PRO A 46 8.243 3.705 -3.374 1.00 0.00 C ATOM 706 O PRO A 46 8.484 4.569 -2.530 1.00 0.00 O ATOM 707 CB PRO A 46 10.240 3.806 -4.890 1.00 0.00 C ATOM 708 CG PRO A 46 9.687 3.648 -6.264 1.00 0.00 C ATOM 709 CD PRO A 46 9.194 2.230 -6.351 1.00 0.00 C ATOM 0 HA PRO A 46 9.906 2.451 -3.178 1.00 0.00 H new ATOM 0 HB2 PRO A 46 10.190 4.844 -4.560 1.00 0.00 H new ATOM 0 HB3 PRO A 46 11.288 3.508 -4.848 1.00 0.00 H new ATOM 0 HG2 PRO A 46 8.876 4.355 -6.442 1.00 0.00 H new ATOM 0 HG3 PRO A 46 10.451 3.843 -7.017 1.00 0.00 H new ATOM 0 HD2 PRO A 46 8.319 2.148 -6.996 1.00 0.00 H new ATOM 0 HD3 PRO A 46 9.955 1.565 -6.759 1.00 0.00 H new ATOM 717 N TYR A 47 7.012 3.416 -3.781 1.00 0.00 N ATOM 718 CA TYR A 47 5.847 4.113 -3.248 1.00 0.00 C ATOM 719 C TYR A 47 4.694 3.143 -3.008 1.00 0.00 C ATOM 720 O TYR A 47 4.230 2.471 -3.929 1.00 0.00 O ATOM 721 CB TYR A 47 5.406 5.219 -4.208 1.00 0.00 C ATOM 722 CG TYR A 47 6.530 6.139 -4.629 1.00 0.00 C ATOM 723 CD1 TYR A 47 6.885 7.235 -3.852 1.00 0.00 C ATOM 724 CD2 TYR A 47 7.236 5.912 -5.804 1.00 0.00 C ATOM 725 CE1 TYR A 47 7.911 8.078 -4.233 1.00 0.00 C ATOM 726 CE2 TYR A 47 8.264 6.749 -6.192 1.00 0.00 C ATOM 727 CZ TYR A 47 8.597 7.831 -5.404 1.00 0.00 C ATOM 728 OH TYR A 47 9.620 8.668 -5.787 1.00 0.00 O ATOM 0 H TYR A 47 6.795 2.704 -4.478 1.00 0.00 H new ATOM 0 HA TYR A 47 6.127 4.559 -2.294 1.00 0.00 H new ATOM 0 HB2 TYR A 47 4.968 4.764 -5.096 1.00 0.00 H new ATOM 0 HB3 TYR A 47 4.623 5.810 -3.733 1.00 0.00 H new ATOM 0 HD1 TYR A 47 6.350 7.431 -2.935 1.00 0.00 H new ATOM 0 HD2 TYR A 47 6.977 5.067 -6.424 1.00 0.00 H new ATOM 0 HE1 TYR A 47 8.174 8.926 -3.618 1.00 0.00 H new ATOM 0 HE2 TYR A 47 8.804 6.557 -7.107 1.00 0.00 H new ATOM 0 HH TYR A 47 10.000 8.354 -6.634 1.00 0.00 H new ATOM 738 N LYS A 48 4.236 3.076 -1.763 1.00 0.00 N ATOM 739 CA LYS A 48 3.136 2.191 -1.398 1.00 0.00 C ATOM 740 C LYS A 48 2.192 2.873 -0.414 1.00 0.00 C ATOM 741 O LYS A 48 2.576 3.189 0.713 1.00 0.00 O ATOM 742 CB LYS A 48 3.677 0.896 -0.789 1.00 0.00 C ATOM 743 CG LYS A 48 2.607 -0.154 -0.543 1.00 0.00 C ATOM 744 CD LYS A 48 1.949 0.028 0.815 1.00 0.00 C ATOM 745 CE LYS A 48 0.857 -1.006 1.048 1.00 0.00 C ATOM 746 NZ LYS A 48 1.413 -2.300 1.531 1.00 0.00 N ATOM 0 H LYS A 48 4.610 3.625 -0.989 1.00 0.00 H new ATOM 0 HA LYS A 48 2.578 1.954 -2.304 1.00 0.00 H new ATOM 0 HB2 LYS A 48 4.435 0.481 -1.453 1.00 0.00 H new ATOM 0 HB3 LYS A 48 4.171 1.127 0.155 1.00 0.00 H new ATOM 0 HG2 LYS A 48 1.851 -0.094 -1.326 1.00 0.00 H new ATOM 0 HG3 LYS A 48 3.051 -1.148 -0.603 1.00 0.00 H new ATOM 0 HD2 LYS A 48 2.702 -0.053 1.599 1.00 0.00 H new ATOM 0 HD3 LYS A 48 1.524 1.029 0.883 1.00 0.00 H new ATOM 0 HE2 LYS A 48 0.143 -0.623 1.777 1.00 0.00 H new ATOM 0 HE3 LYS A 48 0.308 -1.170 0.121 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 0.638 -2.978 1.678 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 2.075 -2.679 0.824 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 1.915 -2.148 2.429 1.00 0.00 H new ATOM 760 N CYS A 49 0.955 3.096 -0.845 1.00 0.00 N ATOM 761 CA CYS A 49 -0.045 3.740 -0.002 1.00 0.00 C ATOM 762 C CYS A 49 -0.645 2.745 0.987 1.00 0.00 C ATOM 763 O CYS A 49 -1.259 1.754 0.592 1.00 0.00 O ATOM 764 CB CYS A 49 -1.153 4.350 -0.863 1.00 0.00 C ATOM 765 SG CYS A 49 -2.548 5.029 0.092 1.00 0.00 S ATOM 0 H CYS A 49 0.621 2.840 -1.774 1.00 0.00 H new ATOM 0 HA CYS A 49 0.447 4.533 0.560 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -0.726 5.143 -1.477 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -1.530 3.588 -1.545 1.00 0.00 H new ATOM 0 HG CYS A 49 -2.804 6.237 -0.313 1.00 0.00 H new ATOM 770 N ASP A 50 -0.462 3.016 2.275 1.00 0.00 N ATOM 771 CA ASP A 50 -0.986 2.146 3.321 1.00 0.00 C ATOM 772 C ASP A 50 -2.491 2.332 3.480 1.00 0.00 C ATOM 773 O ASP A 50 -3.228 1.366 3.677 1.00 0.00 O ATOM 774 CB ASP A 50 -0.281 2.428 4.649 1.00 0.00 C ATOM 775 CG ASP A 50 1.183 2.038 4.622 1.00 0.00 C ATOM 776 OD1 ASP A 50 2.011 2.871 4.196 1.00 0.00 O ATOM 777 OD2 ASP A 50 1.502 0.900 5.027 1.00 0.00 O ATOM 0 H ASP A 50 0.045 3.831 2.619 1.00 0.00 H new ATOM 0 HA ASP A 50 -0.795 1.113 3.029 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -0.367 3.489 4.884 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -0.785 1.883 5.447 1.00 0.00 H new ATOM 782 N GLU A 51 -2.940 3.580 3.394 1.00 0.00 N ATOM 783 CA GLU A 51 -4.358 3.892 3.531 1.00 0.00 C ATOM 784 C GLU A 51 -5.213 2.880 2.774 1.00 0.00 C ATOM 785 O GLU A 51 -6.113 2.261 3.343 1.00 0.00 O ATOM 786 CB GLU A 51 -4.644 5.304 3.015 1.00 0.00 C ATOM 787 CG GLU A 51 -3.878 6.389 3.754 1.00 0.00 C ATOM 788 CD GLU A 51 -4.152 6.383 5.246 1.00 0.00 C ATOM 789 OE1 GLU A 51 -5.240 6.845 5.650 1.00 0.00 O ATOM 790 OE2 GLU A 51 -3.280 5.919 6.008 1.00 0.00 O ATOM 0 H GLU A 51 -2.343 4.391 3.230 1.00 0.00 H new ATOM 0 HA GLU A 51 -4.615 3.840 4.589 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -4.394 5.352 1.955 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -5.712 5.503 3.100 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -2.810 6.255 3.584 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -4.146 7.362 3.343 1.00 0.00 H new ATOM 797 N CYS A 52 -4.927 2.717 1.487 1.00 0.00 N ATOM 798 CA CYS A 52 -5.668 1.782 0.650 1.00 0.00 C ATOM 799 C CYS A 52 -4.876 0.495 0.438 1.00 0.00 C ATOM 800 O CYS A 52 -5.418 -0.605 0.543 1.00 0.00 O ATOM 801 CB CYS A 52 -5.994 2.421 -0.701 1.00 0.00 C ATOM 802 SG CYS A 52 -4.529 2.818 -1.709 1.00 0.00 S ATOM 0 H CYS A 52 -4.186 3.221 1.000 1.00 0.00 H new ATOM 0 HA CYS A 52 -6.598 1.535 1.162 1.00 0.00 H new ATOM 0 HB2 CYS A 52 -6.637 1.745 -1.265 1.00 0.00 H new ATOM 0 HB3 CYS A 52 -6.563 3.335 -0.531 1.00 0.00 H new ATOM 0 HG CYS A 52 -3.767 3.647 -1.059 1.00 0.00 H new ATOM 807 N GLY A 53 -3.588 0.642 0.140 1.00 0.00 N ATOM 808 CA GLY A 53 -2.742 -0.516 -0.082 1.00 0.00 C ATOM 809 C GLY A 53 -2.347 -0.675 -1.537 1.00 0.00 C ATOM 810 O GLY A 53 -2.163 -1.793 -2.020 1.00 0.00 O ATOM 0 H GLY A 53 -3.116 1.542 0.049 1.00 0.00 H new ATOM 0 HA2 GLY A 53 -1.843 -0.428 0.528 1.00 0.00 H new ATOM 0 HA3 GLY A 53 -3.265 -1.413 0.249 1.00 0.00 H new ATOM 814 N LYS A 54 -2.217 0.445 -2.239 1.00 0.00 N ATOM 815 CA LYS A 54 -1.842 0.427 -3.648 1.00 0.00 C ATOM 816 C LYS A 54 -0.368 0.778 -3.823 1.00 0.00 C ATOM 817 O LYS A 54 0.196 1.540 -3.038 1.00 0.00 O ATOM 818 CB LYS A 54 -2.709 1.408 -4.441 1.00 0.00 C ATOM 819 CG LYS A 54 -2.922 0.998 -5.888 1.00 0.00 C ATOM 820 CD LYS A 54 -4.153 1.664 -6.480 1.00 0.00 C ATOM 821 CE LYS A 54 -4.221 1.471 -7.987 1.00 0.00 C ATOM 822 NZ LYS A 54 -4.818 0.156 -8.351 1.00 0.00 N ATOM 0 H LYS A 54 -2.366 1.378 -1.855 1.00 0.00 H new ATOM 0 HA LYS A 54 -2.005 -0.581 -4.029 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -3.679 1.501 -3.952 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -2.244 2.393 -4.416 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -2.044 1.265 -6.476 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -3.028 -0.085 -5.949 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -5.049 1.250 -6.018 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -4.138 2.729 -6.249 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -4.812 2.273 -8.430 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -3.218 1.544 -8.408 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -4.847 0.063 -9.386 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -4.240 -0.610 -7.950 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -5.784 0.096 -7.971 1.00 0.00 H new ATOM 836 N ALA A 55 0.250 0.218 -4.858 1.00 0.00 N ATOM 837 CA ALA A 55 1.657 0.476 -5.138 1.00 0.00 C ATOM 838 C ALA A 55 1.831 1.173 -6.483 1.00 0.00 C ATOM 839 O ALA A 55 1.118 0.879 -7.442 1.00 0.00 O ATOM 840 CB ALA A 55 2.447 -0.824 -5.109 1.00 0.00 C ATOM 0 H ALA A 55 -0.202 -0.417 -5.516 1.00 0.00 H new ATOM 0 HA ALA A 55 2.040 1.140 -4.363 1.00 0.00 H new ATOM 0 HB1 ALA A 55 3.496 -0.617 -5.320 1.00 0.00 H new ATOM 0 HB2 ALA A 55 2.358 -1.282 -4.124 1.00 0.00 H new ATOM 0 HB3 ALA A 55 2.053 -1.506 -5.863 1.00 0.00 H new ATOM 846 N PHE A 56 2.782 2.099 -6.545 1.00 0.00 N ATOM 847 CA PHE A 56 3.048 2.840 -7.773 1.00 0.00 C ATOM 848 C PHE A 56 4.548 3.026 -7.982 1.00 0.00 C ATOM 849 O PHE A 56 5.314 3.110 -7.021 1.00 0.00 O ATOM 850 CB PHE A 56 2.355 4.203 -7.731 1.00 0.00 C ATOM 851 CG PHE A 56 0.991 4.163 -7.105 1.00 0.00 C ATOM 852 CD1 PHE A 56 -0.120 3.814 -7.855 1.00 0.00 C ATOM 853 CD2 PHE A 56 0.819 4.476 -5.766 1.00 0.00 C ATOM 854 CE1 PHE A 56 -1.377 3.776 -7.281 1.00 0.00 C ATOM 855 CE2 PHE A 56 -0.435 4.439 -5.187 1.00 0.00 C ATOM 856 CZ PHE A 56 -1.535 4.090 -5.946 1.00 0.00 C ATOM 0 H PHE A 56 3.381 2.354 -5.760 1.00 0.00 H new ATOM 0 HA PHE A 56 2.651 2.264 -8.609 1.00 0.00 H new ATOM 0 HB2 PHE A 56 2.980 4.903 -7.176 1.00 0.00 H new ATOM 0 HB3 PHE A 56 2.269 4.589 -8.747 1.00 0.00 H new ATOM 0 HD1 PHE A 56 -0.003 3.569 -8.900 1.00 0.00 H new ATOM 0 HD2 PHE A 56 1.675 4.752 -5.168 1.00 0.00 H new ATOM 0 HE1 PHE A 56 -2.235 3.501 -7.877 1.00 0.00 H new ATOM 0 HE2 PHE A 56 -0.555 4.683 -4.142 1.00 0.00 H new ATOM 0 HZ PHE A 56 -2.516 4.063 -5.496 1.00 0.00 H new ATOM 866 N ILE A 57 4.961 3.087 -9.243 1.00 0.00 N ATOM 867 CA ILE A 57 6.368 3.263 -9.579 1.00 0.00 C ATOM 868 C ILE A 57 6.762 4.736 -9.543 1.00 0.00 C ATOM 869 O ILE A 57 7.628 5.138 -8.767 1.00 0.00 O ATOM 870 CB ILE A 57 6.691 2.691 -10.972 1.00 0.00 C ATOM 871 CG1 ILE A 57 6.364 1.197 -11.021 1.00 0.00 C ATOM 872 CG2 ILE A 57 8.153 2.931 -11.317 1.00 0.00 C ATOM 873 CD1 ILE A 57 4.947 0.902 -11.458 1.00 0.00 C ATOM 0 H ILE A 57 4.341 3.017 -10.050 1.00 0.00 H new ATOM 0 HA ILE A 57 6.941 2.717 -8.830 1.00 0.00 H new ATOM 0 HB ILE A 57 6.075 3.203 -11.711 1.00 0.00 H new ATOM 0 HG12 ILE A 57 7.056 0.704 -11.704 1.00 0.00 H new ATOM 0 HG13 ILE A 57 6.528 0.765 -10.034 1.00 0.00 H new ATOM 0 HG21 ILE A 57 8.366 2.521 -12.304 1.00 0.00 H new ATOM 0 HG22 ILE A 57 8.356 4.002 -11.317 1.00 0.00 H new ATOM 0 HG23 ILE A 57 8.786 2.442 -10.577 1.00 0.00 H new ATOM 0 HD11 ILE A 57 4.787 -0.176 -11.469 1.00 0.00 H new ATOM 0 HD12 ILE A 57 4.248 1.365 -10.762 1.00 0.00 H new ATOM 0 HD13 ILE A 57 4.784 1.304 -12.458 1.00 0.00 H new ATOM 885 N GLN A 58 6.118 5.536 -10.387 1.00 0.00 N ATOM 886 CA GLN A 58 6.401 6.965 -10.451 1.00 0.00 C ATOM 887 C GLN A 58 6.020 7.654 -9.145 1.00 0.00 C ATOM 888 O GLN A 58 5.445 7.034 -8.250 1.00 0.00 O ATOM 889 CB GLN A 58 5.646 7.604 -11.617 1.00 0.00 C ATOM 890 CG GLN A 58 6.363 8.799 -12.225 1.00 0.00 C ATOM 891 CD GLN A 58 7.850 8.562 -12.395 1.00 0.00 C ATOM 892 OE1 GLN A 58 8.272 7.515 -12.887 1.00 0.00 O ATOM 893 NE2 GLN A 58 8.655 9.537 -11.989 1.00 0.00 N ATOM 0 H GLN A 58 5.397 5.219 -11.035 1.00 0.00 H new ATOM 0 HA GLN A 58 7.472 7.091 -10.608 1.00 0.00 H new ATOM 0 HB2 GLN A 58 5.488 6.853 -12.391 1.00 0.00 H new ATOM 0 HB3 GLN A 58 4.661 7.919 -11.272 1.00 0.00 H new ATOM 0 HG2 GLN A 58 5.922 9.027 -13.195 1.00 0.00 H new ATOM 0 HG3 GLN A 58 6.208 9.672 -11.591 1.00 0.00 H new ATOM 0 HE21 GLN A 58 8.262 10.388 -11.587 1.00 0.00 H new ATOM 0 HE22 GLN A 58 9.666 9.435 -12.079 1.00 0.00 H new ATOM 902 N ARG A 59 6.346 8.938 -9.042 1.00 0.00 N ATOM 903 CA ARG A 59 6.039 9.711 -7.844 1.00 0.00 C ATOM 904 C ARG A 59 4.633 10.298 -7.921 1.00 0.00 C ATOM 905 O ARG A 59 3.794 10.040 -7.058 1.00 0.00 O ATOM 906 CB ARG A 59 7.062 10.833 -7.660 1.00 0.00 C ATOM 907 CG ARG A 59 6.779 11.725 -6.463 1.00 0.00 C ATOM 908 CD ARG A 59 7.326 11.123 -5.178 1.00 0.00 C ATOM 909 NE ARG A 59 8.779 11.240 -5.094 1.00 0.00 N ATOM 910 CZ ARG A 59 9.457 11.171 -3.954 1.00 0.00 C ATOM 911 NH1 ARG A 59 8.817 10.986 -2.808 1.00 0.00 N ATOM 912 NH2 ARG A 59 10.779 11.286 -3.959 1.00 0.00 N ATOM 0 H ARG A 59 6.823 9.465 -9.774 1.00 0.00 H new ATOM 0 HA ARG A 59 6.087 9.040 -6.987 1.00 0.00 H new ATOM 0 HB2 ARG A 59 8.054 10.394 -7.549 1.00 0.00 H new ATOM 0 HB3 ARG A 59 7.083 11.445 -8.562 1.00 0.00 H new ATOM 0 HG2 ARG A 59 7.225 12.706 -6.625 1.00 0.00 H new ATOM 0 HG3 ARG A 59 5.704 11.876 -6.366 1.00 0.00 H new ATOM 0 HD2 ARG A 59 6.872 11.622 -4.322 1.00 0.00 H new ATOM 0 HD3 ARG A 59 7.043 10.072 -5.121 1.00 0.00 H new ATOM 0 HE ARG A 59 9.302 11.383 -5.958 1.00 0.00 H new ATOM 0 HH11 ARG A 59 7.801 10.896 -2.800 1.00 0.00 H new ATOM 0 HH12 ARG A 59 9.341 10.933 -1.934 1.00 0.00 H new ATOM 0 HH21 ARG A 59 11.275 11.428 -4.839 1.00 0.00 H new ATOM 0 HH22 ARG A 59 11.299 11.233 -3.083 1.00 0.00 H new ATOM 926 N SER A 60 4.383 11.088 -8.960 1.00 0.00 N ATOM 927 CA SER A 60 3.080 11.715 -9.147 1.00 0.00 C ATOM 928 C SER A 60 1.962 10.680 -9.066 1.00 0.00 C ATOM 929 O SER A 60 0.960 10.885 -8.380 1.00 0.00 O ATOM 930 CB SER A 60 3.026 12.435 -10.496 1.00 0.00 C ATOM 931 OG SER A 60 1.694 12.774 -10.840 1.00 0.00 O ATOM 0 H SER A 60 5.065 11.309 -9.685 1.00 0.00 H new ATOM 0 HA SER A 60 2.937 12.443 -8.348 1.00 0.00 H new ATOM 0 HB2 SER A 60 3.635 13.338 -10.455 1.00 0.00 H new ATOM 0 HB3 SER A 60 3.454 11.797 -11.270 1.00 0.00 H new ATOM 0 HG SER A 60 1.687 13.234 -11.705 1.00 0.00 H new ATOM 937 N HIS A 61 2.142 9.567 -9.770 1.00 0.00 N ATOM 938 CA HIS A 61 1.149 8.498 -9.778 1.00 0.00 C ATOM 939 C HIS A 61 0.464 8.384 -8.419 1.00 0.00 C ATOM 940 O HIS A 61 -0.722 8.060 -8.336 1.00 0.00 O ATOM 941 CB HIS A 61 1.805 7.167 -10.144 1.00 0.00 C ATOM 942 CG HIS A 61 2.408 7.154 -11.515 1.00 0.00 C ATOM 943 ND1 HIS A 61 2.580 8.149 -12.416 1.00 0.00 N flip ATOM 944 CD2 HIS A 61 2.915 6.014 -12.103 1.00 0.00 C flip ATOM 945 CE1 HIS A 61 3.184 7.599 -13.520 1.00 0.00 C flip ATOM 946 NE2 HIS A 61 3.376 6.310 -13.306 1.00 0.00 N flip ATOM 0 H HIS A 61 2.966 9.382 -10.342 1.00 0.00 H new ATOM 0 HA HIS A 61 0.395 8.741 -10.527 1.00 0.00 H new ATOM 0 HB2 HIS A 61 2.581 6.940 -9.413 1.00 0.00 H new ATOM 0 HB3 HIS A 61 1.061 6.374 -10.076 1.00 0.00 H new ATOM 0 HD2 HIS A 61 2.933 5.033 -11.651 1.00 0.00 H new ATOM 0 HE1 HIS A 61 3.458 8.134 -14.418 1.00 0.00 H new ATOM 0 HE2 HIS A 61 3.807 5.654 -13.958 1.00 0.00 H new ATOM 954 N LEU A 62 1.216 8.652 -7.358 1.00 0.00 N ATOM 955 CA LEU A 62 0.681 8.578 -6.003 1.00 0.00 C ATOM 956 C LEU A 62 0.186 9.944 -5.538 1.00 0.00 C ATOM 957 O LEU A 62 -0.844 10.048 -4.872 1.00 0.00 O ATOM 958 CB LEU A 62 1.749 8.055 -5.040 1.00 0.00 C ATOM 959 CG LEU A 62 1.438 8.202 -3.550 1.00 0.00 C ATOM 960 CD1 LEU A 62 0.326 7.250 -3.140 1.00 0.00 C ATOM 961 CD2 LEU A 62 2.688 7.955 -2.718 1.00 0.00 C ATOM 0 H LEU A 62 2.198 8.923 -7.409 1.00 0.00 H new ATOM 0 HA LEU A 62 -0.163 7.889 -6.009 1.00 0.00 H new ATOM 0 HB2 LEU A 62 1.917 6.999 -5.253 1.00 0.00 H new ATOM 0 HB3 LEU A 62 2.684 8.575 -5.249 1.00 0.00 H new ATOM 0 HG LEU A 62 1.100 9.222 -3.368 1.00 0.00 H new ATOM 0 HD11 LEU A 62 0.119 7.369 -2.077 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -0.574 7.474 -3.712 1.00 0.00 H new ATOM 0 HD13 LEU A 62 0.635 6.223 -3.337 1.00 0.00 H new ATOM 0 HD21 LEU A 62 2.448 8.064 -1.660 1.00 0.00 H new ATOM 0 HD22 LEU A 62 3.056 6.946 -2.905 1.00 0.00 H new ATOM 0 HD23 LEU A 62 3.456 8.678 -2.992 1.00 0.00 H new ATOM 973 N ILE A 63 0.925 10.989 -5.896 1.00 0.00 N ATOM 974 CA ILE A 63 0.559 12.348 -5.518 1.00 0.00 C ATOM 975 C ILE A 63 -0.904 12.632 -5.838 1.00 0.00 C ATOM 976 O ILE A 63 -1.589 13.332 -5.094 1.00 0.00 O ATOM 977 CB ILE A 63 1.441 13.388 -6.234 1.00 0.00 C ATOM 978 CG1 ILE A 63 2.919 13.131 -5.932 1.00 0.00 C ATOM 979 CG2 ILE A 63 1.046 14.796 -5.814 1.00 0.00 C ATOM 980 CD1 ILE A 63 3.229 13.055 -4.453 1.00 0.00 C ATOM 0 H ILE A 63 1.780 10.920 -6.447 1.00 0.00 H new ATOM 0 HA ILE A 63 0.716 12.430 -4.442 1.00 0.00 H new ATOM 0 HB ILE A 63 1.288 13.294 -7.309 1.00 0.00 H new ATOM 0 HG12 ILE A 63 3.222 12.198 -6.407 1.00 0.00 H new ATOM 0 HG13 ILE A 63 3.517 13.925 -6.380 1.00 0.00 H new ATOM 0 HG21 ILE A 63 1.678 15.520 -6.328 1.00 0.00 H new ATOM 0 HG22 ILE A 63 0.003 14.975 -6.076 1.00 0.00 H new ATOM 0 HG23 ILE A 63 1.173 14.904 -4.737 1.00 0.00 H new ATOM 0 HD11 ILE A 63 4.294 12.871 -4.314 1.00 0.00 H new ATOM 0 HD12 ILE A 63 2.958 13.997 -3.976 1.00 0.00 H new ATOM 0 HD13 ILE A 63 2.658 12.243 -4.003 1.00 0.00 H new ATOM 992 N GLY A 64 -1.378 12.082 -6.952 1.00 0.00 N ATOM 993 CA GLY A 64 -2.759 12.286 -7.351 1.00 0.00 C ATOM 994 C GLY A 64 -3.709 11.323 -6.667 1.00 0.00 C ATOM 995 O GLY A 64 -4.776 11.720 -6.198 1.00 0.00 O ATOM 0 H GLY A 64 -0.831 11.499 -7.585 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -3.054 13.309 -7.118 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -2.843 12.168 -8.431 1.00 0.00 H new ATOM 999 N HIS A 65 -3.322 10.053 -6.610 1.00 0.00 N ATOM 1000 CA HIS A 65 -4.148 9.030 -5.979 1.00 0.00 C ATOM 1001 C HIS A 65 -4.611 9.482 -4.597 1.00 0.00 C ATOM 1002 O HIS A 65 -5.770 9.289 -4.226 1.00 0.00 O ATOM 1003 CB HIS A 65 -3.373 7.717 -5.865 1.00 0.00 C ATOM 1004 CG HIS A 65 -3.817 6.856 -4.723 1.00 0.00 C ATOM 1005 ND1 HIS A 65 -4.807 5.904 -4.838 1.00 0.00 N ATOM 1006 CD2 HIS A 65 -3.398 6.806 -3.436 1.00 0.00 C ATOM 1007 CE1 HIS A 65 -4.980 5.307 -3.673 1.00 0.00 C ATOM 1008 NE2 HIS A 65 -4.136 5.836 -2.805 1.00 0.00 N ATOM 0 H HIS A 65 -2.442 9.708 -6.993 1.00 0.00 H new ATOM 0 HA HIS A 65 -5.027 8.871 -6.604 1.00 0.00 H new ATOM 0 HB2 HIS A 65 -3.483 7.158 -6.794 1.00 0.00 H new ATOM 0 HB3 HIS A 65 -2.312 7.940 -5.750 1.00 0.00 H new ATOM 0 HD2 HIS A 65 -2.627 7.416 -2.989 1.00 0.00 H new ATOM 0 HE1 HIS A 65 -5.690 4.520 -3.465 1.00 0.00 H new ATOM 0 HE2 HIS A 65 -4.047 5.567 -1.825 1.00 0.00 H new ATOM 1016 N HIS A 66 -3.700 10.084 -3.840 1.00 0.00 N ATOM 1017 CA HIS A 66 -4.015 10.563 -2.499 1.00 0.00 C ATOM 1018 C HIS A 66 -5.422 11.151 -2.449 1.00 0.00 C ATOM 1019 O HIS A 66 -6.127 11.016 -1.449 1.00 0.00 O ATOM 1020 CB HIS A 66 -2.995 11.613 -2.057 1.00 0.00 C ATOM 1021 CG HIS A 66 -1.808 11.034 -1.351 1.00 0.00 C ATOM 1022 ND1 HIS A 66 -0.615 10.759 -1.986 1.00 0.00 N ATOM 1023 CD2 HIS A 66 -1.633 10.679 -0.056 1.00 0.00 C ATOM 1024 CE1 HIS A 66 0.241 10.258 -1.113 1.00 0.00 C ATOM 1025 NE2 HIS A 66 -0.352 10.200 0.066 1.00 0.00 N ATOM 0 H HIS A 66 -2.737 10.252 -4.132 1.00 0.00 H new ATOM 0 HA HIS A 66 -3.970 9.714 -1.817 1.00 0.00 H new ATOM 0 HB2 HIS A 66 -2.653 12.166 -2.932 1.00 0.00 H new ATOM 0 HB3 HIS A 66 -3.486 12.330 -1.398 1.00 0.00 H new ATOM 0 HD1 HIS A 66 -0.423 10.918 -2.975 1.00 0.00 H new ATOM 0 HD2 HIS A 66 -2.365 10.758 0.734 1.00 0.00 H new ATOM 0 HE1 HIS A 66 1.253 9.949 -1.327 1.00 0.00 H new ATOM 1033 N ARG A 67 -5.824 11.804 -3.535 1.00 0.00 N ATOM 1034 CA ARG A 67 -7.145 12.415 -3.614 1.00 0.00 C ATOM 1035 C ARG A 67 -8.189 11.544 -2.919 1.00 0.00 C ATOM 1036 O ARG A 67 -9.007 12.038 -2.143 1.00 0.00 O ATOM 1037 CB ARG A 67 -7.542 12.636 -5.075 1.00 0.00 C ATOM 1038 CG ARG A 67 -7.753 11.347 -5.851 1.00 0.00 C ATOM 1039 CD ARG A 67 -8.162 11.623 -7.289 1.00 0.00 C ATOM 1040 NE ARG A 67 -7.954 10.462 -8.150 1.00 0.00 N ATOM 1041 CZ ARG A 67 -8.612 10.262 -9.286 1.00 0.00 C ATOM 1042 NH1 ARG A 67 -9.515 11.141 -9.697 1.00 0.00 N ATOM 1043 NH2 ARG A 67 -8.366 9.180 -10.015 1.00 0.00 N ATOM 0 H ARG A 67 -5.253 11.923 -4.372 1.00 0.00 H new ATOM 0 HA ARG A 67 -7.103 13.379 -3.106 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -8.459 13.224 -5.108 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -6.768 13.224 -5.568 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -6.835 10.759 -5.839 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -8.521 10.748 -5.362 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -9.213 11.912 -7.318 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -7.589 12.467 -7.673 1.00 0.00 H new ATOM 0 HE ARG A 67 -7.265 9.766 -7.863 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -9.706 11.974 -9.140 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -10.019 10.984 -10.570 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -7.671 8.502 -9.703 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -8.872 9.027 -10.887 1.00 0.00 H new ATOM 1057 N VAL A 68 -8.153 10.246 -3.203 1.00 0.00 N ATOM 1058 CA VAL A 68 -9.095 9.307 -2.606 1.00 0.00 C ATOM 1059 C VAL A 68 -9.245 9.556 -1.110 1.00 0.00 C ATOM 1060 O VAL A 68 -10.359 9.669 -0.597 1.00 0.00 O ATOM 1061 CB VAL A 68 -8.651 7.849 -2.830 1.00 0.00 C ATOM 1062 CG1 VAL A 68 -8.569 7.538 -4.317 1.00 0.00 C ATOM 1063 CG2 VAL A 68 -7.317 7.587 -2.149 1.00 0.00 C ATOM 0 H VAL A 68 -7.482 9.821 -3.843 1.00 0.00 H new ATOM 0 HA VAL A 68 -10.055 9.467 -3.096 1.00 0.00 H new ATOM 0 HB VAL A 68 -9.396 7.189 -2.385 1.00 0.00 H new ATOM 0 HG11 VAL A 68 -8.254 6.504 -4.456 1.00 0.00 H new ATOM 0 HG12 VAL A 68 -9.548 7.683 -4.774 1.00 0.00 H new ATOM 0 HG13 VAL A 68 -7.846 8.204 -4.789 1.00 0.00 H new ATOM 0 HG21 VAL A 68 -7.019 6.552 -2.318 1.00 0.00 H new ATOM 0 HG22 VAL A 68 -6.560 8.254 -2.562 1.00 0.00 H new ATOM 0 HG23 VAL A 68 -7.414 7.766 -1.078 1.00 0.00 H new