USER MOD reduce.3.24.130724 H: found=0, std=0, add=380, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 381 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 34 LYS NZ :NH3+ 178:sc= 0.00231 (180deg=0) USER MOD Set 1.2: A 35 SER OG : rot 4:sc= 0.527 USER MOD Single : A 21 THR OG1 : rot 180:sc= -0.0388 USER MOD Single : A 22 GLN :FLIP amide:sc=-0.00691 F(o=-0.71,f=-0.0069) USER MOD Single : A 24 GLN : amide:sc= -4.04! C(o=-4!,f=-6.5!) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 SER OG : rot -14:sc= -0.866 USER MOD Single : A 36 SER OG : rot 180:sc= -0.0248 USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 GLN : amide:sc= -0.655 X(o=-0.65,f=-0.35) USER MOD Single : A 50 THR OG1 : rot -70:sc= 0.286 USER MOD Single : A 51 LYS NZ :NH3+ 156:sc= 0.00465 (180deg=0) USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 62 SER OG : rot 84:sc= 0.496 USER MOD ----------------------------------------------------------------- ATOM 285 N THR A 21 -9.161 0.585 4.530 1.00 0.00 N ATOM 286 CA THR A 21 -10.042 0.518 5.689 1.00 0.00 C ATOM 287 C THR A 21 -9.253 0.646 6.987 1.00 0.00 C ATOM 288 O THR A 21 -8.042 0.429 7.012 1.00 0.00 O ATOM 289 CB THR A 21 -10.839 -0.800 5.714 1.00 0.00 C ATOM 290 OG1 THR A 21 -11.816 -0.761 6.761 1.00 0.00 O ATOM 291 CG2 THR A 21 -9.913 -1.989 5.919 1.00 0.00 C ATOM 0 HA THR A 21 -10.738 1.353 5.606 1.00 0.00 H new ATOM 0 HB THR A 21 -11.341 -0.914 4.753 1.00 0.00 H new ATOM 0 HG1 THR A 21 -12.320 -1.601 6.770 1.00 0.00 H new ATOM 0 HG21 THR A 21 -10.499 -2.908 5.933 1.00 0.00 H new ATOM 0 HG22 THR A 21 -9.190 -2.032 5.104 1.00 0.00 H new ATOM 0 HG23 THR A 21 -9.386 -1.880 6.867 1.00 0.00 H new ATOM 299 N GLN A 22 -9.947 0.999 8.064 1.00 0.00 N ATOM 300 CA GLN A 22 -9.309 1.156 9.366 1.00 0.00 C ATOM 301 C GLN A 22 -8.350 0.004 9.644 1.00 0.00 C ATOM 302 O GLN A 22 -7.155 0.214 9.848 1.00 0.00 O ATOM 303 CB GLN A 22 -10.367 1.232 10.469 1.00 0.00 C ATOM 304 CG GLN A 22 -11.256 2.461 10.376 1.00 0.00 C ATOM 305 CD GLN A 22 -10.618 3.690 10.993 1.00 0.00 C ATOM 306 OE1 GLN A 22 -9.644 4.265 10.297 1.00 0.00 O flip ATOM 307 NE2 GLN A 22 -10.997 4.120 12.083 1.00 0.00 N flip ATOM 0 H GLN A 22 -10.951 1.182 8.061 1.00 0.00 H new ATOM 0 HA GLN A 22 -8.739 2.085 9.354 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -10.990 0.339 10.425 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -9.870 1.226 11.439 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -11.484 2.661 9.329 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -12.203 2.258 10.876 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -11.749 3.647 12.584 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -10.559 4.949 12.485 1.00 0.00 H new ATOM 316 N GLY A 23 -8.881 -1.214 9.652 1.00 0.00 N ATOM 317 CA GLY A 23 -8.058 -2.382 9.907 1.00 0.00 C ATOM 318 C GLY A 23 -6.775 -2.374 9.098 1.00 0.00 C ATOM 319 O GLY A 23 -5.681 -2.357 9.661 1.00 0.00 O ATOM 0 H GLY A 23 -9.868 -1.413 9.486 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -7.815 -2.427 10.969 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -8.627 -3.282 9.672 1.00 0.00 H new ATOM 323 N GLN A 24 -6.911 -2.388 7.776 1.00 0.00 N ATOM 324 CA GLN A 24 -5.752 -2.384 6.890 1.00 0.00 C ATOM 325 C GLN A 24 -4.764 -1.293 7.291 1.00 0.00 C ATOM 326 O GLN A 24 -3.631 -1.578 7.678 1.00 0.00 O ATOM 327 CB GLN A 24 -6.194 -2.183 5.440 1.00 0.00 C ATOM 328 CG GLN A 24 -7.183 -3.230 4.955 1.00 0.00 C ATOM 329 CD GLN A 24 -7.862 -2.835 3.658 1.00 0.00 C ATOM 330 OE1 GLN A 24 -8.000 -1.650 3.351 1.00 0.00 O ATOM 331 NE2 GLN A 24 -8.292 -3.827 2.888 1.00 0.00 N ATOM 0 H GLN A 24 -7.810 -2.402 7.295 1.00 0.00 H new ATOM 0 HA GLN A 24 -5.253 -3.349 6.979 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -6.645 -1.196 5.340 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -5.315 -2.199 4.795 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -6.663 -4.178 4.815 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -7.940 -3.392 5.722 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -8.157 -4.795 3.180 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -8.757 -3.621 2.004 1.00 0.00 H new ATOM 340 N VAL A 25 -5.202 -0.041 7.192 1.00 0.00 N ATOM 341 CA VAL A 25 -4.356 1.094 7.544 1.00 0.00 C ATOM 342 C VAL A 25 -3.647 0.859 8.873 1.00 0.00 C ATOM 343 O VAL A 25 -2.462 1.159 9.019 1.00 0.00 O ATOM 344 CB VAL A 25 -5.174 2.396 7.632 1.00 0.00 C ATOM 345 CG1 VAL A 25 -4.292 3.551 8.083 1.00 0.00 C ATOM 346 CG2 VAL A 25 -5.830 2.705 6.295 1.00 0.00 C ATOM 0 H VAL A 25 -6.137 0.212 6.871 1.00 0.00 H new ATOM 0 HA VAL A 25 -3.613 1.194 6.753 1.00 0.00 H new ATOM 0 HB VAL A 25 -5.961 2.261 8.373 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -4.887 4.463 8.139 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -3.875 3.328 9.065 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -3.481 3.691 7.368 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -6.404 3.628 6.376 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -5.061 2.821 5.531 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -6.496 1.887 6.019 1.00 0.00 H new ATOM 356 N LYS A 26 -4.381 0.322 9.841 1.00 0.00 N ATOM 357 CA LYS A 26 -3.824 0.045 11.160 1.00 0.00 C ATOM 358 C LYS A 26 -2.692 -0.973 11.069 1.00 0.00 C ATOM 359 O LYS A 26 -1.663 -0.832 11.733 1.00 0.00 O ATOM 360 CB LYS A 26 -4.914 -0.472 12.100 1.00 0.00 C ATOM 361 CG LYS A 26 -6.019 0.538 12.364 1.00 0.00 C ATOM 362 CD LYS A 26 -5.726 1.371 13.601 1.00 0.00 C ATOM 363 CE LYS A 26 -5.024 2.673 13.245 1.00 0.00 C ATOM 364 NZ LYS A 26 -5.994 3.742 12.879 1.00 0.00 N ATOM 0 H LYS A 26 -5.364 0.070 9.737 1.00 0.00 H new ATOM 0 HA LYS A 26 -3.422 0.976 11.559 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.352 -1.374 11.673 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -4.459 -0.757 13.049 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -6.129 1.193 11.500 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -6.968 0.017 12.491 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -6.658 1.590 14.122 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -5.104 0.797 14.288 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -4.421 3.004 14.090 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -4.341 2.502 12.413 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -5.478 4.613 12.643 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -6.553 3.437 12.057 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -6.630 3.923 13.682 1.00 0.00 H new ATOM 378 N ILE A 27 -2.888 -1.997 10.244 1.00 0.00 N ATOM 379 CA ILE A 27 -1.881 -3.035 10.065 1.00 0.00 C ATOM 380 C ILE A 27 -0.631 -2.482 9.391 1.00 0.00 C ATOM 381 O ILE A 27 0.483 -2.936 9.654 1.00 0.00 O ATOM 382 CB ILE A 27 -2.426 -4.208 9.229 1.00 0.00 C ATOM 383 CG1 ILE A 27 -3.676 -4.796 9.886 1.00 0.00 C ATOM 384 CG2 ILE A 27 -1.358 -5.279 9.058 1.00 0.00 C ATOM 385 CD1 ILE A 27 -4.554 -5.572 8.929 1.00 0.00 C ATOM 0 H ILE A 27 -3.734 -2.129 9.690 1.00 0.00 H new ATOM 0 HA ILE A 27 -1.622 -3.397 11.060 1.00 0.00 H new ATOM 0 HB ILE A 27 -2.699 -3.834 8.242 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -3.373 -5.452 10.702 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -4.259 -3.988 10.327 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -1.759 -6.101 8.465 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -0.493 -4.853 8.549 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -1.056 -5.651 10.037 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -5.421 -5.960 9.464 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -4.887 -4.914 8.126 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -3.987 -6.402 8.507 1.00 0.00 H new ATOM 397 N LEU A 28 -0.823 -1.496 8.520 1.00 0.00 N ATOM 398 CA LEU A 28 0.289 -0.876 7.808 1.00 0.00 C ATOM 399 C LEU A 28 0.946 0.204 8.659 1.00 0.00 C ATOM 400 O LEU A 28 2.145 0.458 8.542 1.00 0.00 O ATOM 401 CB LEU A 28 -0.197 -0.279 6.486 1.00 0.00 C ATOM 402 CG LEU A 28 -0.814 -1.261 5.491 1.00 0.00 C ATOM 403 CD1 LEU A 28 -1.357 -0.522 4.278 1.00 0.00 C ATOM 404 CD2 LEU A 28 0.208 -2.306 5.068 1.00 0.00 C ATOM 0 H LEU A 28 -1.738 -1.109 8.290 1.00 0.00 H new ATOM 0 HA LEU A 28 1.031 -1.647 7.599 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.934 0.492 6.708 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.646 0.215 6.002 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.643 -1.771 5.981 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.792 -1.238 3.581 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.122 0.186 4.596 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.546 0.016 3.787 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.250 -2.996 4.359 1.00 0.00 H new ATOM 0 HD22 LEU A 28 1.059 -1.813 4.597 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.548 -2.858 5.944 1.00 0.00 H new ATOM 416 N GLU A 29 0.153 0.839 9.517 1.00 0.00 N ATOM 417 CA GLU A 29 0.659 1.893 10.388 1.00 0.00 C ATOM 418 C GLU A 29 1.628 1.326 11.421 1.00 0.00 C ATOM 419 O GLU A 29 2.585 1.990 11.820 1.00 0.00 O ATOM 420 CB GLU A 29 -0.500 2.600 11.095 1.00 0.00 C ATOM 421 CG GLU A 29 -1.117 3.723 10.279 1.00 0.00 C ATOM 422 CD GLU A 29 -2.138 4.521 11.064 1.00 0.00 C ATOM 423 OE1 GLU A 29 -2.761 3.950 11.983 1.00 0.00 O ATOM 424 OE2 GLU A 29 -2.317 5.718 10.758 1.00 0.00 O ATOM 0 H GLU A 29 -0.842 0.642 9.627 1.00 0.00 H new ATOM 0 HA GLU A 29 1.194 2.614 9.770 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -1.272 1.867 11.331 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -0.144 3.004 12.043 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -0.328 4.391 9.932 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -1.593 3.304 9.392 1.00 0.00 H new ATOM 431 N ASP A 30 1.375 0.094 11.850 1.00 0.00 N ATOM 432 CA ASP A 30 2.224 -0.563 12.835 1.00 0.00 C ATOM 433 C ASP A 30 3.485 -1.120 12.180 1.00 0.00 C ATOM 434 O ASP A 30 4.539 -1.205 12.811 1.00 0.00 O ATOM 435 CB ASP A 30 1.459 -1.689 13.531 1.00 0.00 C ATOM 436 CG ASP A 30 2.122 -2.128 14.822 1.00 0.00 C ATOM 437 OD1 ASP A 30 1.803 -1.547 15.880 1.00 0.00 O ATOM 438 OD2 ASP A 30 2.960 -3.052 14.774 1.00 0.00 O ATOM 0 H ASP A 30 0.587 -0.470 11.530 1.00 0.00 H new ATOM 0 HA ASP A 30 2.517 0.180 13.577 1.00 0.00 H new ATOM 0 HB2 ASP A 30 0.443 -1.357 13.743 1.00 0.00 H new ATOM 0 HB3 ASP A 30 1.382 -2.542 12.857 1.00 0.00 H new ATOM 443 N SER A 31 3.370 -1.498 10.911 1.00 0.00 N ATOM 444 CA SER A 31 4.498 -2.050 10.171 1.00 0.00 C ATOM 445 C SER A 31 5.449 -0.945 9.724 1.00 0.00 C ATOM 446 O SER A 31 6.665 -1.049 9.890 1.00 0.00 O ATOM 447 CB SER A 31 4.003 -2.836 8.956 1.00 0.00 C ATOM 448 OG SER A 31 3.187 -2.031 8.126 1.00 0.00 O ATOM 0 H SER A 31 2.506 -1.432 10.373 1.00 0.00 H new ATOM 0 HA SER A 31 5.040 -2.724 10.834 1.00 0.00 H new ATOM 0 HB2 SER A 31 4.856 -3.205 8.386 1.00 0.00 H new ATOM 0 HB3 SER A 31 3.440 -3.709 9.288 1.00 0.00 H new ATOM 0 HG SER A 31 2.923 -1.222 8.612 1.00 0.00 H new ATOM 454 N PHE A 32 4.886 0.117 9.155 1.00 0.00 N ATOM 455 CA PHE A 32 5.681 1.243 8.683 1.00 0.00 C ATOM 456 C PHE A 32 6.349 1.965 9.848 1.00 0.00 C ATOM 457 O PHE A 32 7.572 2.109 9.885 1.00 0.00 O ATOM 458 CB PHE A 32 4.804 2.221 7.898 1.00 0.00 C ATOM 459 CG PHE A 32 5.587 3.255 7.140 1.00 0.00 C ATOM 460 CD1 PHE A 32 6.192 2.941 5.935 1.00 0.00 C ATOM 461 CD2 PHE A 32 5.720 4.542 7.637 1.00 0.00 C ATOM 462 CE1 PHE A 32 6.914 3.891 5.237 1.00 0.00 C ATOM 463 CE2 PHE A 32 6.440 5.496 6.943 1.00 0.00 C ATOM 464 CZ PHE A 32 7.038 5.170 5.742 1.00 0.00 C ATOM 0 H PHE A 32 3.882 0.220 9.010 1.00 0.00 H new ATOM 0 HA PHE A 32 6.459 0.855 8.026 1.00 0.00 H new ATOM 0 HB2 PHE A 32 4.186 1.660 7.197 1.00 0.00 H new ATOM 0 HB3 PHE A 32 4.127 2.724 8.589 1.00 0.00 H new ATOM 0 HD1 PHE A 32 6.099 1.942 5.536 1.00 0.00 H new ATOM 0 HD2 PHE A 32 5.256 4.802 8.577 1.00 0.00 H new ATOM 0 HE1 PHE A 32 7.381 3.633 4.298 1.00 0.00 H new ATOM 0 HE2 PHE A 32 6.535 6.496 7.340 1.00 0.00 H new ATOM 0 HZ PHE A 32 7.602 5.914 5.199 1.00 0.00 H new ATOM 474 N LEU A 33 5.538 2.417 10.798 1.00 0.00 N ATOM 475 CA LEU A 33 6.050 3.126 11.967 1.00 0.00 C ATOM 476 C LEU A 33 7.205 2.360 12.606 1.00 0.00 C ATOM 477 O LEU A 33 8.155 2.958 13.110 1.00 0.00 O ATOM 478 CB LEU A 33 4.933 3.333 12.991 1.00 0.00 C ATOM 479 CG LEU A 33 3.889 4.394 12.639 1.00 0.00 C ATOM 480 CD1 LEU A 33 2.604 4.156 13.418 1.00 0.00 C ATOM 481 CD2 LEU A 33 4.430 5.789 12.911 1.00 0.00 C ATOM 0 H LEU A 33 4.524 2.306 10.783 1.00 0.00 H new ATOM 0 HA LEU A 33 6.420 4.098 11.639 1.00 0.00 H new ATOM 0 HB2 LEU A 33 4.421 2.382 13.137 1.00 0.00 H new ATOM 0 HB3 LEU A 33 5.387 3.601 13.945 1.00 0.00 H new ATOM 0 HG LEU A 33 3.665 4.316 11.575 1.00 0.00 H new ATOM 0 HD11 LEU A 33 1.872 4.920 13.155 1.00 0.00 H new ATOM 0 HD12 LEU A 33 2.206 3.172 13.171 1.00 0.00 H new ATOM 0 HD13 LEU A 33 2.812 4.205 14.487 1.00 0.00 H new ATOM 0 HD21 LEU A 33 3.672 6.529 12.654 1.00 0.00 H new ATOM 0 HD22 LEU A 33 4.684 5.881 13.967 1.00 0.00 H new ATOM 0 HD23 LEU A 33 5.322 5.958 12.307 1.00 0.00 H new ATOM 493 N LYS A 34 7.117 1.035 12.576 1.00 0.00 N ATOM 494 CA LYS A 34 8.155 0.186 13.149 1.00 0.00 C ATOM 495 C LYS A 34 9.266 -0.073 12.136 1.00 0.00 C ATOM 496 O LYS A 34 10.419 -0.284 12.507 1.00 0.00 O ATOM 497 CB LYS A 34 7.556 -1.142 13.617 1.00 0.00 C ATOM 498 CG LYS A 34 7.323 -2.134 12.490 1.00 0.00 C ATOM 499 CD LYS A 34 7.102 -3.540 13.022 1.00 0.00 C ATOM 500 CE LYS A 34 7.280 -4.584 11.929 1.00 0.00 C ATOM 501 NZ LYS A 34 8.714 -4.913 11.704 1.00 0.00 N ATOM 0 H LYS A 34 6.337 0.525 12.161 1.00 0.00 H new ATOM 0 HA LYS A 34 8.583 0.706 14.006 1.00 0.00 H new ATOM 0 HB2 LYS A 34 8.221 -1.592 14.354 1.00 0.00 H new ATOM 0 HB3 LYS A 34 6.609 -0.947 14.120 1.00 0.00 H new ATOM 0 HG2 LYS A 34 6.457 -1.825 11.905 1.00 0.00 H new ATOM 0 HG3 LYS A 34 8.180 -2.129 11.817 1.00 0.00 H new ATOM 0 HD2 LYS A 34 7.803 -3.738 13.833 1.00 0.00 H new ATOM 0 HD3 LYS A 34 6.099 -3.618 13.441 1.00 0.00 H new ATOM 0 HE2 LYS A 34 6.738 -5.490 12.201 1.00 0.00 H new ATOM 0 HE3 LYS A 34 6.842 -4.216 11.001 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 8.791 -5.652 10.976 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 9.220 -4.061 11.387 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 9.135 -5.256 12.591 1.00 0.00 H new ATOM 515 N SER A 35 8.909 -0.054 10.856 1.00 0.00 N ATOM 516 CA SER A 35 9.875 -0.288 9.790 1.00 0.00 C ATOM 517 C SER A 35 9.398 0.325 8.478 1.00 0.00 C ATOM 518 O SER A 35 8.434 -0.146 7.874 1.00 0.00 O ATOM 519 CB SER A 35 10.110 -1.789 9.608 1.00 0.00 C ATOM 520 OG SER A 35 10.740 -2.349 10.746 1.00 0.00 O ATOM 0 H SER A 35 7.958 0.121 10.532 1.00 0.00 H new ATOM 0 HA SER A 35 10.813 0.189 10.073 1.00 0.00 H new ATOM 0 HB2 SER A 35 9.158 -2.290 9.432 1.00 0.00 H new ATOM 0 HB3 SER A 35 10.728 -1.959 8.726 1.00 0.00 H new ATOM 0 HG SER A 35 10.836 -1.662 11.438 1.00 0.00 H new ATOM 526 N SER A 36 10.078 1.382 8.044 1.00 0.00 N ATOM 527 CA SER A 36 9.722 2.065 6.806 1.00 0.00 C ATOM 528 C SER A 36 9.752 1.100 5.625 1.00 0.00 C ATOM 529 O SER A 36 8.819 1.053 4.821 1.00 0.00 O ATOM 530 CB SER A 36 10.677 3.231 6.549 1.00 0.00 C ATOM 531 OG SER A 36 12.023 2.789 6.505 1.00 0.00 O ATOM 0 H SER A 36 10.879 1.784 8.532 1.00 0.00 H new ATOM 0 HA SER A 36 8.708 2.451 6.912 1.00 0.00 H new ATOM 0 HB2 SER A 36 10.419 3.715 5.607 1.00 0.00 H new ATOM 0 HB3 SER A 36 10.562 3.979 7.334 1.00 0.00 H new ATOM 0 HG SER A 36 12.613 3.553 6.338 1.00 0.00 H new ATOM 537 N PHE A 37 10.831 0.329 5.525 1.00 0.00 N ATOM 538 CA PHE A 37 10.984 -0.636 4.442 1.00 0.00 C ATOM 539 C PHE A 37 10.776 -2.059 4.948 1.00 0.00 C ATOM 540 O PHE A 37 11.653 -2.658 5.571 1.00 0.00 O ATOM 541 CB PHE A 37 12.371 -0.505 3.808 1.00 0.00 C ATOM 542 CG PHE A 37 12.427 0.494 2.689 1.00 0.00 C ATOM 543 CD1 PHE A 37 12.393 1.855 2.954 1.00 0.00 C ATOM 544 CD2 PHE A 37 12.512 0.075 1.371 1.00 0.00 C ATOM 545 CE1 PHE A 37 12.443 2.776 1.924 1.00 0.00 C ATOM 546 CE2 PHE A 37 12.564 0.992 0.337 1.00 0.00 C ATOM 547 CZ PHE A 37 12.530 2.344 0.616 1.00 0.00 C ATOM 0 H PHE A 37 11.612 0.354 6.181 1.00 0.00 H new ATOM 0 HA PHE A 37 10.225 -0.424 3.689 1.00 0.00 H new ATOM 0 HB2 PHE A 37 13.088 -0.217 4.577 1.00 0.00 H new ATOM 0 HB3 PHE A 37 12.683 -1.479 3.431 1.00 0.00 H new ATOM 0 HD1 PHE A 37 12.327 2.199 3.976 1.00 0.00 H new ATOM 0 HD2 PHE A 37 12.538 -0.981 1.148 1.00 0.00 H new ATOM 0 HE1 PHE A 37 12.414 3.833 2.143 1.00 0.00 H new ATOM 0 HE2 PHE A 37 12.631 0.652 -0.686 1.00 0.00 H new ATOM 0 HZ PHE A 37 12.571 3.063 -0.189 1.00 0.00 H new ATOM 557 N PRO A 38 9.586 -2.616 4.676 1.00 0.00 N ATOM 558 CA PRO A 38 9.234 -3.975 5.095 1.00 0.00 C ATOM 559 C PRO A 38 10.016 -5.038 4.330 1.00 0.00 C ATOM 560 O PRO A 38 10.310 -4.875 3.146 1.00 0.00 O ATOM 561 CB PRO A 38 7.741 -4.071 4.769 1.00 0.00 C ATOM 562 CG PRO A 38 7.528 -3.082 3.675 1.00 0.00 C ATOM 563 CD PRO A 38 8.493 -1.959 3.939 1.00 0.00 C ATOM 0 HA PRO A 38 9.467 -4.151 6.145 1.00 0.00 H new ATOM 0 HB2 PRO A 38 7.469 -5.078 4.451 1.00 0.00 H new ATOM 0 HB3 PRO A 38 7.130 -3.836 5.640 1.00 0.00 H new ATOM 0 HG2 PRO A 38 7.711 -3.533 2.700 1.00 0.00 H new ATOM 0 HG3 PRO A 38 6.500 -2.720 3.671 1.00 0.00 H new ATOM 0 HD2 PRO A 38 8.847 -1.507 3.012 1.00 0.00 H new ATOM 0 HD3 PRO A 38 8.034 -1.164 4.526 1.00 0.00 H new ATOM 571 N THR A 39 10.349 -6.128 5.016 1.00 0.00 N ATOM 572 CA THR A 39 11.097 -7.217 4.401 1.00 0.00 C ATOM 573 C THR A 39 10.169 -8.171 3.657 1.00 0.00 C ATOM 574 O THR A 39 9.008 -8.337 4.031 1.00 0.00 O ATOM 575 CB THR A 39 11.896 -8.012 5.450 1.00 0.00 C ATOM 576 OG1 THR A 39 12.739 -8.970 4.802 1.00 0.00 O ATOM 577 CG2 THR A 39 10.962 -8.722 6.419 1.00 0.00 C ATOM 0 H THR A 39 10.112 -6.279 5.997 1.00 0.00 H new ATOM 0 HA THR A 39 11.791 -6.763 3.693 1.00 0.00 H new ATOM 0 HB THR A 39 12.512 -7.310 6.013 1.00 0.00 H new ATOM 0 HG1 THR A 39 13.245 -9.470 5.476 1.00 0.00 H new ATOM 0 HG21 THR A 39 11.550 -9.277 7.150 1.00 0.00 H new ATOM 0 HG22 THR A 39 10.343 -7.986 6.933 1.00 0.00 H new ATOM 0 HG23 THR A 39 10.323 -9.412 5.868 1.00 0.00 H new ATOM 585 N GLN A 40 10.689 -8.794 2.605 1.00 0.00 N ATOM 586 CA GLN A 40 9.904 -9.732 1.810 1.00 0.00 C ATOM 587 C GLN A 40 8.915 -10.495 2.685 1.00 0.00 C ATOM 588 O GLN A 40 7.767 -10.712 2.298 1.00 0.00 O ATOM 589 CB GLN A 40 10.826 -10.714 1.085 1.00 0.00 C ATOM 590 CG GLN A 40 11.570 -10.099 -0.089 1.00 0.00 C ATOM 591 CD GLN A 40 10.645 -9.391 -1.058 1.00 0.00 C ATOM 592 OE1 GLN A 40 10.111 -10.003 -1.985 1.00 0.00 O ATOM 593 NE2 GLN A 40 10.450 -8.094 -0.852 1.00 0.00 N ATOM 0 H GLN A 40 11.649 -8.667 2.283 1.00 0.00 H new ATOM 0 HA GLN A 40 9.341 -9.161 1.072 1.00 0.00 H new ATOM 0 HB2 GLN A 40 11.551 -11.111 1.796 1.00 0.00 H new ATOM 0 HB3 GLN A 40 10.235 -11.558 0.728 1.00 0.00 H new ATOM 0 HG2 GLN A 40 12.310 -9.391 0.285 1.00 0.00 H new ATOM 0 HG3 GLN A 40 12.116 -10.880 -0.618 1.00 0.00 H new ATOM 0 HE21 GLN A 40 10.912 -7.626 -0.072 1.00 0.00 H new ATOM 0 HE22 GLN A 40 9.838 -7.565 -1.474 1.00 0.00 H new ATOM 602 N ALA A 41 9.369 -10.899 3.866 1.00 0.00 N ATOM 603 CA ALA A 41 8.524 -11.637 4.797 1.00 0.00 C ATOM 604 C ALA A 41 7.382 -10.765 5.310 1.00 0.00 C ATOM 605 O ALA A 41 6.211 -11.122 5.182 1.00 0.00 O ATOM 606 CB ALA A 41 9.354 -12.162 5.960 1.00 0.00 C ATOM 0 H ALA A 41 10.317 -10.728 4.201 1.00 0.00 H new ATOM 0 HA ALA A 41 8.090 -12.483 4.264 1.00 0.00 H new ATOM 0 HB1 ALA A 41 8.711 -12.711 6.648 1.00 0.00 H new ATOM 0 HB2 ALA A 41 10.131 -12.826 5.582 1.00 0.00 H new ATOM 0 HB3 ALA A 41 9.815 -11.325 6.485 1.00 0.00 H new ATOM 612 N GLU A 42 7.732 -9.623 5.892 1.00 0.00 N ATOM 613 CA GLU A 42 6.735 -8.703 6.427 1.00 0.00 C ATOM 614 C GLU A 42 5.613 -8.470 5.417 1.00 0.00 C ATOM 615 O GLU A 42 4.472 -8.878 5.635 1.00 0.00 O ATOM 616 CB GLU A 42 7.386 -7.369 6.797 1.00 0.00 C ATOM 617 CG GLU A 42 6.510 -6.484 7.668 1.00 0.00 C ATOM 618 CD GLU A 42 6.127 -7.147 8.976 1.00 0.00 C ATOM 619 OE1 GLU A 42 5.111 -7.873 8.999 1.00 0.00 O ATOM 620 OE2 GLU A 42 6.845 -6.942 9.977 1.00 0.00 O ATOM 0 H GLU A 42 8.697 -9.313 6.005 1.00 0.00 H new ATOM 0 HA GLU A 42 6.308 -9.152 7.324 1.00 0.00 H new ATOM 0 HB2 GLU A 42 8.323 -7.564 7.319 1.00 0.00 H new ATOM 0 HB3 GLU A 42 7.636 -6.831 5.883 1.00 0.00 H new ATOM 0 HG2 GLU A 42 7.036 -5.553 7.878 1.00 0.00 H new ATOM 0 HG3 GLU A 42 5.605 -6.222 7.119 1.00 0.00 H new ATOM 627 N LEU A 43 5.947 -7.812 4.312 1.00 0.00 N ATOM 628 CA LEU A 43 4.970 -7.524 3.269 1.00 0.00 C ATOM 629 C LEU A 43 4.063 -8.726 3.024 1.00 0.00 C ATOM 630 O LEU A 43 2.840 -8.618 3.096 1.00 0.00 O ATOM 631 CB LEU A 43 5.680 -7.134 1.971 1.00 0.00 C ATOM 632 CG LEU A 43 6.022 -5.652 1.813 1.00 0.00 C ATOM 633 CD1 LEU A 43 6.965 -5.445 0.639 1.00 0.00 C ATOM 634 CD2 LEU A 43 4.755 -4.829 1.634 1.00 0.00 C ATOM 0 H LEU A 43 6.887 -7.468 4.116 1.00 0.00 H new ATOM 0 HA LEU A 43 4.354 -6.690 3.604 1.00 0.00 H new ATOM 0 HB2 LEU A 43 6.603 -7.709 1.898 1.00 0.00 H new ATOM 0 HB3 LEU A 43 5.051 -7.433 1.132 1.00 0.00 H new ATOM 0 HG LEU A 43 6.525 -5.315 2.720 1.00 0.00 H new ATOM 0 HD11 LEU A 43 7.197 -4.385 0.542 1.00 0.00 H new ATOM 0 HD12 LEU A 43 7.885 -6.004 0.808 1.00 0.00 H new ATOM 0 HD13 LEU A 43 6.489 -5.798 -0.276 1.00 0.00 H new ATOM 0 HD21 LEU A 43 5.017 -3.777 1.523 1.00 0.00 H new ATOM 0 HD22 LEU A 43 4.225 -5.167 0.744 1.00 0.00 H new ATOM 0 HD23 LEU A 43 4.114 -4.953 2.507 1.00 0.00 H new ATOM 646 N ASP A 44 4.673 -9.871 2.738 1.00 0.00 N ATOM 647 CA ASP A 44 3.922 -11.095 2.487 1.00 0.00 C ATOM 648 C ASP A 44 2.764 -11.235 3.471 1.00 0.00 C ATOM 649 O ASP A 44 1.679 -11.688 3.108 1.00 0.00 O ATOM 650 CB ASP A 44 4.842 -12.313 2.586 1.00 0.00 C ATOM 651 CG ASP A 44 5.474 -12.672 1.256 1.00 0.00 C ATOM 652 OD1 ASP A 44 5.965 -11.755 0.564 1.00 0.00 O ATOM 653 OD2 ASP A 44 5.478 -13.869 0.904 1.00 0.00 O ATOM 0 H ASP A 44 5.685 -9.977 2.674 1.00 0.00 H new ATOM 0 HA ASP A 44 3.513 -11.040 1.478 1.00 0.00 H new ATOM 0 HB2 ASP A 44 5.627 -12.113 3.316 1.00 0.00 H new ATOM 0 HB3 ASP A 44 4.272 -13.166 2.956 1.00 0.00 H new ATOM 658 N ARG A 45 3.006 -10.844 4.719 1.00 0.00 N ATOM 659 CA ARG A 45 1.985 -10.928 5.755 1.00 0.00 C ATOM 660 C ARG A 45 1.106 -9.681 5.755 1.00 0.00 C ATOM 661 O ARG A 45 -0.081 -9.744 6.082 1.00 0.00 O ATOM 662 CB ARG A 45 2.635 -11.107 7.129 1.00 0.00 C ATOM 663 CG ARG A 45 1.760 -11.850 8.126 1.00 0.00 C ATOM 664 CD ARG A 45 2.560 -12.303 9.337 1.00 0.00 C ATOM 665 NE ARG A 45 2.711 -11.237 10.324 1.00 0.00 N ATOM 666 CZ ARG A 45 3.668 -10.318 10.271 1.00 0.00 C ATOM 667 NH1 ARG A 45 4.556 -10.336 9.286 1.00 0.00 N ATOM 668 NH2 ARG A 45 3.742 -9.380 11.206 1.00 0.00 N ATOM 0 H ARG A 45 3.899 -10.467 5.036 1.00 0.00 H new ATOM 0 HA ARG A 45 1.358 -11.794 5.542 1.00 0.00 H new ATOM 0 HB2 ARG A 45 3.574 -11.647 7.009 1.00 0.00 H new ATOM 0 HB3 ARG A 45 2.881 -10.126 7.535 1.00 0.00 H new ATOM 0 HG2 ARG A 45 0.944 -11.204 8.448 1.00 0.00 H new ATOM 0 HG3 ARG A 45 1.309 -12.716 7.642 1.00 0.00 H new ATOM 0 HD2 ARG A 45 2.065 -13.157 9.799 1.00 0.00 H new ATOM 0 HD3 ARG A 45 3.545 -12.641 9.015 1.00 0.00 H new ATOM 0 HE ARG A 45 2.045 -11.196 11.096 1.00 0.00 H new ATOM 0 HH11 ARG A 45 4.505 -11.057 8.566 1.00 0.00 H new ATOM 0 HH12 ARG A 45 5.290 -9.629 9.248 1.00 0.00 H new ATOM 0 HH21 ARG A 45 3.063 -9.364 11.967 1.00 0.00 H new ATOM 0 HH22 ARG A 45 4.478 -8.675 11.164 1.00 0.00 H new ATOM 682 N LEU A 46 1.695 -8.549 5.388 1.00 0.00 N ATOM 683 CA LEU A 46 0.967 -7.286 5.346 1.00 0.00 C ATOM 684 C LEU A 46 -0.154 -7.338 4.313 1.00 0.00 C ATOM 685 O LEU A 46 -1.287 -6.944 4.592 1.00 0.00 O ATOM 686 CB LEU A 46 1.921 -6.134 5.022 1.00 0.00 C ATOM 687 CG LEU A 46 3.103 -5.956 5.974 1.00 0.00 C ATOM 688 CD1 LEU A 46 4.040 -4.871 5.463 1.00 0.00 C ATOM 689 CD2 LEU A 46 2.614 -5.621 7.376 1.00 0.00 C ATOM 0 H LEU A 46 2.675 -8.480 5.115 1.00 0.00 H new ATOM 0 HA LEU A 46 0.525 -7.118 6.328 1.00 0.00 H new ATOM 0 HB2 LEU A 46 2.310 -6.283 4.015 1.00 0.00 H new ATOM 0 HB3 LEU A 46 1.348 -5.207 5.008 1.00 0.00 H new ATOM 0 HG LEU A 46 3.654 -6.895 6.017 1.00 0.00 H new ATOM 0 HD11 LEU A 46 4.876 -4.758 6.153 1.00 0.00 H new ATOM 0 HD12 LEU A 46 4.417 -5.150 4.479 1.00 0.00 H new ATOM 0 HD13 LEU A 46 3.499 -3.928 5.390 1.00 0.00 H new ATOM 0 HD21 LEU A 46 3.470 -5.498 8.040 1.00 0.00 H new ATOM 0 HD22 LEU A 46 2.039 -4.695 7.349 1.00 0.00 H new ATOM 0 HD23 LEU A 46 1.983 -6.430 7.744 1.00 0.00 H new ATOM 701 N ARG A 47 0.168 -7.829 3.121 1.00 0.00 N ATOM 702 CA ARG A 47 -0.811 -7.934 2.047 1.00 0.00 C ATOM 703 C ARG A 47 -2.017 -8.757 2.491 1.00 0.00 C ATOM 704 O ARG A 47 -3.146 -8.264 2.511 1.00 0.00 O ATOM 705 CB ARG A 47 -0.176 -8.568 0.808 1.00 0.00 C ATOM 706 CG ARG A 47 0.840 -7.671 0.119 1.00 0.00 C ATOM 707 CD ARG A 47 1.601 -8.421 -0.964 1.00 0.00 C ATOM 708 NE ARG A 47 0.711 -8.922 -2.010 1.00 0.00 N ATOM 709 CZ ARG A 47 1.009 -9.949 -2.796 1.00 0.00 C ATOM 710 NH1 ARG A 47 2.165 -10.583 -2.657 1.00 0.00 N ATOM 711 NH2 ARG A 47 0.148 -10.346 -3.726 1.00 0.00 N ATOM 0 H ARG A 47 1.101 -8.161 2.875 1.00 0.00 H new ATOM 0 HA ARG A 47 -1.150 -6.928 1.798 1.00 0.00 H new ATOM 0 HB2 ARG A 47 0.311 -9.500 1.096 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -0.962 -8.825 0.098 1.00 0.00 H new ATOM 0 HG2 ARG A 47 0.331 -6.813 -0.320 1.00 0.00 H new ATOM 0 HG3 ARG A 47 1.543 -7.282 0.856 1.00 0.00 H new ATOM 0 HD2 ARG A 47 2.346 -7.761 -1.407 1.00 0.00 H new ATOM 0 HD3 ARG A 47 2.141 -9.256 -0.516 1.00 0.00 H new ATOM 0 HE ARG A 47 -0.187 -8.457 -2.143 1.00 0.00 H new ATOM 0 HH11 ARG A 47 2.829 -10.282 -1.944 1.00 0.00 H new ATOM 0 HH12 ARG A 47 2.390 -11.372 -3.263 1.00 0.00 H new ATOM 0 HH21 ARG A 47 -0.743 -9.862 -3.836 1.00 0.00 H new ATOM 0 HH22 ARG A 47 0.378 -11.135 -4.330 1.00 0.00 H new ATOM 725 N VAL A 48 -1.772 -10.015 2.844 1.00 0.00 N ATOM 726 CA VAL A 48 -2.837 -10.906 3.288 1.00 0.00 C ATOM 727 C VAL A 48 -3.588 -10.317 4.476 1.00 0.00 C ATOM 728 O VAL A 48 -4.818 -10.299 4.498 1.00 0.00 O ATOM 729 CB VAL A 48 -2.285 -12.290 3.678 1.00 0.00 C ATOM 730 CG1 VAL A 48 -1.128 -12.147 4.657 1.00 0.00 C ATOM 731 CG2 VAL A 48 -3.387 -13.157 4.268 1.00 0.00 C ATOM 0 H VAL A 48 -0.845 -10.440 2.831 1.00 0.00 H new ATOM 0 HA VAL A 48 -3.524 -11.020 2.449 1.00 0.00 H new ATOM 0 HB VAL A 48 -1.912 -12.779 2.778 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -0.751 -13.135 4.921 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -0.330 -11.566 4.195 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -1.474 -11.638 5.557 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -2.979 -14.131 4.538 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -3.793 -12.675 5.157 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -4.181 -13.287 3.532 1.00 0.00 H new ATOM 741 N GLU A 49 -2.839 -9.835 5.462 1.00 0.00 N ATOM 742 CA GLU A 49 -3.434 -9.244 6.656 1.00 0.00 C ATOM 743 C GLU A 49 -4.428 -8.148 6.281 1.00 0.00 C ATOM 744 O GLU A 49 -5.547 -8.108 6.792 1.00 0.00 O ATOM 745 CB GLU A 49 -2.346 -8.673 7.567 1.00 0.00 C ATOM 746 CG GLU A 49 -1.584 -9.733 8.344 1.00 0.00 C ATOM 747 CD GLU A 49 -0.259 -9.226 8.877 1.00 0.00 C ATOM 748 OE1 GLU A 49 0.418 -8.464 8.156 1.00 0.00 O ATOM 749 OE2 GLU A 49 0.102 -9.592 10.015 1.00 0.00 O ATOM 0 H GLU A 49 -1.819 -9.842 5.458 1.00 0.00 H new ATOM 0 HA GLU A 49 -3.969 -10.028 7.191 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -1.642 -8.101 6.963 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -2.802 -7.976 8.271 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -2.197 -10.079 9.176 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -1.406 -10.594 7.699 1.00 0.00 H new ATOM 756 N THR A 50 -4.009 -7.258 5.388 1.00 0.00 N ATOM 757 CA THR A 50 -4.859 -6.160 4.945 1.00 0.00 C ATOM 758 C THR A 50 -5.675 -6.556 3.721 1.00 0.00 C ATOM 759 O THR A 50 -6.521 -5.792 3.251 1.00 0.00 O ATOM 760 CB THR A 50 -4.030 -4.906 4.613 1.00 0.00 C ATOM 761 OG1 THR A 50 -3.176 -5.166 3.492 1.00 0.00 O ATOM 762 CG2 THR A 50 -3.189 -4.480 5.808 1.00 0.00 C ATOM 0 H THR A 50 -3.085 -7.276 4.957 1.00 0.00 H new ATOM 0 HA THR A 50 -5.534 -5.931 5.769 1.00 0.00 H new ATOM 0 HB THR A 50 -4.718 -4.098 4.366 1.00 0.00 H new ATOM 0 HG1 THR A 50 -2.464 -5.785 3.759 1.00 0.00 H new ATOM 0 HG21 THR A 50 -2.612 -3.592 5.549 1.00 0.00 H new ATOM 0 HG22 THR A 50 -3.842 -4.255 6.651 1.00 0.00 H new ATOM 0 HG23 THR A 50 -2.509 -5.287 6.081 1.00 0.00 H new ATOM 770 N LYS A 51 -5.418 -7.754 3.206 1.00 0.00 N ATOM 771 CA LYS A 51 -6.132 -8.252 2.035 1.00 0.00 C ATOM 772 C LYS A 51 -5.887 -7.355 0.827 1.00 0.00 C ATOM 773 O LYS A 51 -6.819 -7.006 0.100 1.00 0.00 O ATOM 774 CB LYS A 51 -7.632 -8.340 2.324 1.00 0.00 C ATOM 775 CG LYS A 51 -7.964 -9.104 3.594 1.00 0.00 C ATOM 776 CD LYS A 51 -8.090 -8.174 4.788 1.00 0.00 C ATOM 777 CE LYS A 51 -9.080 -8.711 5.810 1.00 0.00 C ATOM 778 NZ LYS A 51 -8.461 -9.735 6.697 1.00 0.00 N ATOM 0 H LYS A 51 -4.721 -8.398 3.581 1.00 0.00 H new ATOM 0 HA LYS A 51 -5.755 -9.249 1.808 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -8.038 -7.331 2.400 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -8.128 -8.821 1.481 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -8.897 -9.650 3.457 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -7.187 -9.844 3.788 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -7.114 -8.048 5.257 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -8.412 -7.189 4.451 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -9.459 -7.888 6.415 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -9.935 -9.147 5.293 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -8.986 -9.781 7.594 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -8.492 -10.664 6.230 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -7.472 -9.477 6.888 1.00 0.00 H new ATOM 792 N LEU A 52 -4.629 -6.984 0.615 1.00 0.00 N ATOM 793 CA LEU A 52 -4.261 -6.129 -0.508 1.00 0.00 C ATOM 794 C LEU A 52 -3.156 -6.768 -1.341 1.00 0.00 C ATOM 795 O LEU A 52 -2.594 -7.797 -0.962 1.00 0.00 O ATOM 796 CB LEU A 52 -3.807 -4.758 -0.002 1.00 0.00 C ATOM 797 CG LEU A 52 -4.743 -4.064 0.989 1.00 0.00 C ATOM 798 CD1 LEU A 52 -4.036 -2.902 1.666 1.00 0.00 C ATOM 799 CD2 LEU A 52 -6.005 -3.586 0.284 1.00 0.00 C ATOM 0 H LEU A 52 -3.846 -7.262 1.207 1.00 0.00 H new ATOM 0 HA LEU A 52 -5.140 -6.004 -1.141 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -2.831 -4.872 0.470 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -3.671 -4.103 -0.862 1.00 0.00 H new ATOM 0 HG LEU A 52 -5.029 -4.784 1.756 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -4.717 -2.420 2.367 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -3.163 -3.271 2.204 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -3.720 -2.180 0.913 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -6.660 -3.095 1.004 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -5.737 -2.881 -0.503 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -6.523 -4.439 -0.154 1.00 0.00 H new ATOM 811 N SER A 53 -2.845 -6.151 -2.477 1.00 0.00 N ATOM 812 CA SER A 53 -1.806 -6.660 -3.364 1.00 0.00 C ATOM 813 C SER A 53 -0.522 -5.849 -3.221 1.00 0.00 C ATOM 814 O SER A 53 -0.476 -4.867 -2.481 1.00 0.00 O ATOM 815 CB SER A 53 -2.285 -6.627 -4.817 1.00 0.00 C ATOM 816 OG SER A 53 -3.244 -7.641 -5.061 1.00 0.00 O ATOM 0 H SER A 53 -3.298 -5.298 -2.804 1.00 0.00 H new ATOM 0 HA SER A 53 -1.596 -7.691 -3.081 1.00 0.00 H new ATOM 0 HB2 SER A 53 -2.718 -5.652 -5.038 1.00 0.00 H new ATOM 0 HB3 SER A 53 -1.435 -6.757 -5.487 1.00 0.00 H new ATOM 0 HG SER A 53 -3.535 -7.598 -5.996 1.00 0.00 H new ATOM 822 N ARG A 54 0.516 -6.265 -3.937 1.00 0.00 N ATOM 823 CA ARG A 54 1.802 -5.577 -3.890 1.00 0.00 C ATOM 824 C ARG A 54 1.669 -4.141 -4.387 1.00 0.00 C ATOM 825 O ARG A 54 1.820 -3.192 -3.618 1.00 0.00 O ATOM 826 CB ARG A 54 2.835 -6.326 -4.733 1.00 0.00 C ATOM 827 CG ARG A 54 3.572 -7.415 -3.969 1.00 0.00 C ATOM 828 CD ARG A 54 4.683 -6.837 -3.108 1.00 0.00 C ATOM 829 NE ARG A 54 5.952 -6.763 -3.828 1.00 0.00 N ATOM 830 CZ ARG A 54 6.927 -5.916 -3.517 1.00 0.00 C ATOM 831 NH1 ARG A 54 6.780 -5.075 -2.502 1.00 0.00 N ATOM 832 NH2 ARG A 54 8.052 -5.911 -4.218 1.00 0.00 N ATOM 0 H ARG A 54 0.493 -7.075 -4.557 1.00 0.00 H new ATOM 0 HA ARG A 54 2.136 -5.554 -2.853 1.00 0.00 H new ATOM 0 HB2 ARG A 54 2.335 -6.772 -5.593 1.00 0.00 H new ATOM 0 HB3 ARG A 54 3.561 -5.612 -5.122 1.00 0.00 H new ATOM 0 HG2 ARG A 54 2.868 -7.959 -3.339 1.00 0.00 H new ATOM 0 HG3 ARG A 54 3.992 -8.134 -4.673 1.00 0.00 H new ATOM 0 HD2 ARG A 54 4.399 -5.840 -2.771 1.00 0.00 H new ATOM 0 HD3 ARG A 54 4.807 -7.452 -2.216 1.00 0.00 H new ATOM 0 HE ARG A 54 6.098 -7.397 -4.613 1.00 0.00 H new ATOM 0 HH11 ARG A 54 5.917 -5.078 -1.958 1.00 0.00 H new ATOM 0 HH12 ARG A 54 7.530 -4.426 -2.265 1.00 0.00 H new ATOM 0 HH21 ARG A 54 8.170 -6.558 -4.998 1.00 0.00 H new ATOM 0 HH22 ARG A 54 8.800 -5.260 -3.978 1.00 0.00 H new ATOM 846 N ARG A 55 1.385 -3.990 -5.677 1.00 0.00 N ATOM 847 CA ARG A 55 1.234 -2.670 -6.276 1.00 0.00 C ATOM 848 C ARG A 55 0.391 -1.762 -5.385 1.00 0.00 C ATOM 849 O ARG A 55 0.632 -0.558 -5.305 1.00 0.00 O ATOM 850 CB ARG A 55 0.591 -2.787 -7.660 1.00 0.00 C ATOM 851 CG ARG A 55 -0.801 -3.395 -7.635 1.00 0.00 C ATOM 852 CD ARG A 55 -0.745 -4.914 -7.651 1.00 0.00 C ATOM 853 NE ARG A 55 -1.969 -5.503 -8.186 1.00 0.00 N ATOM 854 CZ ARG A 55 -2.042 -6.739 -8.669 1.00 0.00 C ATOM 855 NH1 ARG A 55 -0.965 -7.511 -8.683 1.00 0.00 N ATOM 856 NH2 ARG A 55 -3.193 -7.203 -9.138 1.00 0.00 N ATOM 0 H ARG A 55 1.255 -4.766 -6.327 1.00 0.00 H new ATOM 0 HA ARG A 55 2.225 -2.228 -6.379 1.00 0.00 H new ATOM 0 HB2 ARG A 55 0.537 -1.796 -8.111 1.00 0.00 H new ATOM 0 HB3 ARG A 55 1.232 -3.394 -8.299 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -1.330 -3.059 -6.743 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -1.369 -3.042 -8.495 1.00 0.00 H new ATOM 0 HD2 ARG A 55 0.105 -5.239 -8.251 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -0.579 -5.281 -6.638 1.00 0.00 H new ATOM 0 HE ARG A 55 -2.816 -4.934 -8.189 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -0.079 -7.157 -8.323 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -1.022 -8.459 -9.054 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -4.023 -6.611 -9.128 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -3.247 -8.152 -9.508 1.00 0.00 H new ATOM 870 N GLU A 56 -0.599 -2.349 -4.720 1.00 0.00 N ATOM 871 CA GLU A 56 -1.479 -1.592 -3.836 1.00 0.00 C ATOM 872 C GLU A 56 -0.686 -0.941 -2.706 1.00 0.00 C ATOM 873 O GLU A 56 -0.613 0.284 -2.611 1.00 0.00 O ATOM 874 CB GLU A 56 -2.562 -2.503 -3.255 1.00 0.00 C ATOM 875 CG GLU A 56 -3.686 -2.810 -4.229 1.00 0.00 C ATOM 876 CD GLU A 56 -5.012 -3.052 -3.534 1.00 0.00 C ATOM 877 OE1 GLU A 56 -5.354 -2.268 -2.623 1.00 0.00 O ATOM 878 OE2 GLU A 56 -5.706 -4.023 -3.899 1.00 0.00 O ATOM 0 H GLU A 56 -0.812 -3.345 -4.776 1.00 0.00 H new ATOM 0 HA GLU A 56 -1.953 -0.806 -4.424 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -2.104 -3.439 -2.935 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -2.982 -2.033 -2.366 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -3.793 -1.980 -4.928 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -3.422 -3.690 -4.816 1.00 0.00 H new ATOM 885 N ILE A 57 -0.093 -1.770 -1.854 1.00 0.00 N ATOM 886 CA ILE A 57 0.694 -1.276 -0.731 1.00 0.00 C ATOM 887 C ILE A 57 1.828 -0.376 -1.208 1.00 0.00 C ATOM 888 O ILE A 57 2.020 0.726 -0.694 1.00 0.00 O ATOM 889 CB ILE A 57 1.285 -2.433 0.095 1.00 0.00 C ATOM 890 CG1 ILE A 57 0.165 -3.304 0.668 1.00 0.00 C ATOM 891 CG2 ILE A 57 2.167 -1.893 1.210 1.00 0.00 C ATOM 892 CD1 ILE A 57 0.657 -4.603 1.271 1.00 0.00 C ATOM 0 H ILE A 57 -0.142 -2.787 -1.920 1.00 0.00 H new ATOM 0 HA ILE A 57 0.017 -0.700 -0.101 1.00 0.00 H new ATOM 0 HB ILE A 57 1.900 -3.050 -0.560 1.00 0.00 H new ATOM 0 HG12 ILE A 57 -0.370 -2.738 1.431 1.00 0.00 H new ATOM 0 HG13 ILE A 57 -0.551 -3.528 -0.123 1.00 0.00 H new ATOM 0 HG21 ILE A 57 2.577 -2.724 1.784 1.00 0.00 H new ATOM 0 HG22 ILE A 57 2.983 -1.312 0.780 1.00 0.00 H new ATOM 0 HG23 ILE A 57 1.574 -1.256 1.866 1.00 0.00 H new ATOM 0 HD11 ILE A 57 -0.191 -5.169 1.657 1.00 0.00 H new ATOM 0 HD12 ILE A 57 1.166 -5.189 0.506 1.00 0.00 H new ATOM 0 HD13 ILE A 57 1.350 -4.387 2.084 1.00 0.00 H new ATOM 904 N ASP A 58 2.578 -0.853 -2.197 1.00 0.00 N ATOM 905 CA ASP A 58 3.692 -0.091 -2.747 1.00 0.00 C ATOM 906 C ASP A 58 3.372 1.400 -2.772 1.00 0.00 C ATOM 907 O ASP A 58 4.215 2.232 -2.439 1.00 0.00 O ATOM 908 CB ASP A 58 4.023 -0.578 -4.159 1.00 0.00 C ATOM 909 CG ASP A 58 4.910 0.394 -4.913 1.00 0.00 C ATOM 910 OD1 ASP A 58 4.380 1.396 -5.439 1.00 0.00 O ATOM 911 OD2 ASP A 58 6.133 0.153 -4.978 1.00 0.00 O ATOM 0 H ASP A 58 2.434 -1.764 -2.633 1.00 0.00 H new ATOM 0 HA ASP A 58 4.559 -0.247 -2.104 1.00 0.00 H new ATOM 0 HB2 ASP A 58 4.519 -1.547 -4.099 1.00 0.00 H new ATOM 0 HB3 ASP A 58 3.098 -0.727 -4.715 1.00 0.00 H new ATOM 916 N SER A 59 2.147 1.730 -3.169 1.00 0.00 N ATOM 917 CA SER A 59 1.715 3.121 -3.242 1.00 0.00 C ATOM 918 C SER A 59 1.598 3.728 -1.846 1.00 0.00 C ATOM 919 O SER A 59 2.135 4.802 -1.578 1.00 0.00 O ATOM 920 CB SER A 59 0.375 3.225 -3.969 1.00 0.00 C ATOM 921 OG SER A 59 0.537 3.053 -5.366 1.00 0.00 O ATOM 0 H SER A 59 1.436 1.053 -3.445 1.00 0.00 H new ATOM 0 HA SER A 59 2.466 3.679 -3.801 1.00 0.00 H new ATOM 0 HB2 SER A 59 -0.311 2.470 -3.584 1.00 0.00 H new ATOM 0 HB3 SER A 59 -0.076 4.197 -3.769 1.00 0.00 H new ATOM 0 HG SER A 59 -0.335 3.122 -5.807 1.00 0.00 H new ATOM 927 N TRP A 60 0.892 3.030 -0.964 1.00 0.00 N ATOM 928 CA TRP A 60 0.704 3.500 0.404 1.00 0.00 C ATOM 929 C TRP A 60 2.029 3.936 1.018 1.00 0.00 C ATOM 930 O TRP A 60 2.149 5.044 1.539 1.00 0.00 O ATOM 931 CB TRP A 60 0.069 2.401 1.259 1.00 0.00 C ATOM 932 CG TRP A 60 -0.474 2.902 2.563 1.00 0.00 C ATOM 933 CD1 TRP A 60 -1.735 3.369 2.800 1.00 0.00 C ATOM 934 CD2 TRP A 60 0.228 2.988 3.807 1.00 0.00 C ATOM 935 NE1 TRP A 60 -1.858 3.740 4.118 1.00 0.00 N ATOM 936 CE2 TRP A 60 -0.669 3.515 4.757 1.00 0.00 C ATOM 937 CE3 TRP A 60 1.527 2.668 4.214 1.00 0.00 C ATOM 938 CZ2 TRP A 60 -0.307 3.729 6.084 1.00 0.00 C ATOM 939 CZ3 TRP A 60 1.884 2.882 5.530 1.00 0.00 C ATOM 940 CH2 TRP A 60 0.972 3.408 6.453 1.00 0.00 C ATOM 0 H TRP A 60 0.441 2.139 -1.171 1.00 0.00 H new ATOM 0 HA TRP A 60 0.037 4.362 0.377 1.00 0.00 H new ATOM 0 HB2 TRP A 60 -0.737 1.931 0.695 1.00 0.00 H new ATOM 0 HB3 TRP A 60 0.812 1.629 1.456 1.00 0.00 H new ATOM 0 HD1 TRP A 60 -2.520 3.437 2.061 1.00 0.00 H new ATOM 0 HE1 TRP A 60 -2.700 4.121 4.550 1.00 0.00 H new ATOM 0 HE3 TRP A 60 2.238 2.261 3.511 1.00 0.00 H new ATOM 0 HZ2 TRP A 60 -1.010 4.134 6.797 1.00 0.00 H new ATOM 0 HZ3 TRP A 60 2.885 2.639 5.854 1.00 0.00 H new ATOM 0 HH2 TRP A 60 1.283 3.564 7.475 1.00 0.00 H new ATOM 951 N PHE A 61 3.024 3.055 0.955 1.00 0.00 N ATOM 952 CA PHE A 61 4.342 3.350 1.505 1.00 0.00 C ATOM 953 C PHE A 61 5.019 4.473 0.726 1.00 0.00 C ATOM 954 O PHE A 61 5.498 5.446 1.308 1.00 0.00 O ATOM 955 CB PHE A 61 5.220 2.097 1.482 1.00 0.00 C ATOM 956 CG PHE A 61 4.905 1.123 2.581 1.00 0.00 C ATOM 957 CD1 PHE A 61 3.644 0.556 2.680 1.00 0.00 C ATOM 958 CD2 PHE A 61 5.868 0.776 3.513 1.00 0.00 C ATOM 959 CE1 PHE A 61 3.352 -0.341 3.691 1.00 0.00 C ATOM 960 CE2 PHE A 61 5.581 -0.121 4.525 1.00 0.00 C ATOM 961 CZ PHE A 61 4.320 -0.680 4.615 1.00 0.00 C ATOM 0 H PHE A 61 2.942 2.132 0.529 1.00 0.00 H new ATOM 0 HA PHE A 61 4.212 3.676 2.537 1.00 0.00 H new ATOM 0 HB2 PHE A 61 5.101 1.598 0.520 1.00 0.00 H new ATOM 0 HB3 PHE A 61 6.266 2.395 1.560 1.00 0.00 H new ATOM 0 HD1 PHE A 61 2.882 0.817 1.960 1.00 0.00 H new ATOM 0 HD2 PHE A 61 6.854 1.211 3.449 1.00 0.00 H new ATOM 0 HE1 PHE A 61 2.366 -0.777 3.758 1.00 0.00 H new ATOM 0 HE2 PHE A 61 6.342 -0.385 5.245 1.00 0.00 H new ATOM 0 HZ PHE A 61 4.093 -1.380 5.406 1.00 0.00 H new ATOM 971 N SER A 62 5.053 4.332 -0.596 1.00 0.00 N ATOM 972 CA SER A 62 5.674 5.332 -1.456 1.00 0.00 C ATOM 973 C SER A 62 5.373 6.741 -0.957 1.00 0.00 C ATOM 974 O SER A 62 6.278 7.557 -0.786 1.00 0.00 O ATOM 975 CB SER A 62 5.183 5.172 -2.896 1.00 0.00 C ATOM 976 OG SER A 62 5.956 4.211 -3.595 1.00 0.00 O ATOM 0 H SER A 62 4.658 3.535 -1.094 1.00 0.00 H new ATOM 0 HA SER A 62 6.753 5.179 -1.428 1.00 0.00 H new ATOM 0 HB2 SER A 62 4.136 4.870 -2.895 1.00 0.00 H new ATOM 0 HB3 SER A 62 5.237 6.131 -3.411 1.00 0.00 H new ATOM 0 HG SER A 62 5.607 3.314 -3.411 1.00 0.00 H new ATOM 982 N GLU A 63 4.093 7.019 -0.725 1.00 0.00 N ATOM 983 CA GLU A 63 3.671 8.330 -0.246 1.00 0.00 C ATOM 984 C GLU A 63 3.980 8.491 1.240 1.00 0.00 C ATOM 985 O GLU A 63 4.508 9.518 1.668 1.00 0.00 O ATOM 986 CB GLU A 63 2.174 8.530 -0.492 1.00 0.00 C ATOM 987 CG GLU A 63 1.857 9.144 -1.845 1.00 0.00 C ATOM 988 CD GLU A 63 0.507 9.834 -1.869 1.00 0.00 C ATOM 989 OE1 GLU A 63 0.231 10.633 -0.950 1.00 0.00 O ATOM 990 OE2 GLU A 63 -0.274 9.575 -2.809 1.00 0.00 O ATOM 0 H GLU A 63 3.331 6.354 -0.861 1.00 0.00 H new ATOM 0 HA GLU A 63 4.227 9.087 -0.799 1.00 0.00 H new ATOM 0 HB2 GLU A 63 1.669 7.567 -0.412 1.00 0.00 H new ATOM 0 HB3 GLU A 63 1.768 9.169 0.292 1.00 0.00 H new ATOM 0 HG2 GLU A 63 2.634 9.864 -2.104 1.00 0.00 H new ATOM 0 HG3 GLU A 63 1.877 8.365 -2.607 1.00 0.00 H new ATOM 997 N ARG A 64 3.645 7.470 2.022 1.00 0.00 N ATOM 998 CA ARG A 64 3.884 7.499 3.459 1.00 0.00 C ATOM 999 C ARG A 64 5.254 8.093 3.772 1.00 0.00 C ATOM 1000 O ARG A 64 5.363 9.078 4.502 1.00 0.00 O ATOM 1001 CB ARG A 64 3.785 6.088 4.043 1.00 0.00 C ATOM 1002 CG ARG A 64 3.672 6.061 5.558 1.00 0.00 C ATOM 1003 CD ARG A 64 2.399 6.746 6.035 1.00 0.00 C ATOM 1004 NE ARG A 64 2.163 6.532 7.459 1.00 0.00 N ATOM 1005 CZ ARG A 64 1.052 6.905 8.084 1.00 0.00 C ATOM 1006 NH1 ARG A 64 0.080 7.508 7.412 1.00 0.00 N ATOM 1007 NH2 ARG A 64 0.910 6.675 9.384 1.00 0.00 N ATOM 0 H ARG A 64 3.207 6.613 1.684 1.00 0.00 H new ATOM 0 HA ARG A 64 3.121 8.129 3.915 1.00 0.00 H new ATOM 0 HB2 ARG A 64 2.918 5.587 3.614 1.00 0.00 H new ATOM 0 HB3 ARG A 64 4.664 5.517 3.743 1.00 0.00 H new ATOM 0 HG2 ARG A 64 3.683 5.028 5.906 1.00 0.00 H new ATOM 0 HG3 ARG A 64 4.539 6.555 5.997 1.00 0.00 H new ATOM 0 HD2 ARG A 64 2.466 7.815 5.836 1.00 0.00 H new ATOM 0 HD3 ARG A 64 1.549 6.369 5.466 1.00 0.00 H new ATOM 0 HE ARG A 64 2.891 6.071 8.004 1.00 0.00 H new ATOM 0 HH11 ARG A 64 0.185 7.686 6.413 1.00 0.00 H new ATOM 0 HH12 ARG A 64 -0.772 7.794 7.894 1.00 0.00 H new ATOM 0 HH21 ARG A 64 1.655 6.211 9.904 1.00 0.00 H new ATOM 0 HH22 ARG A 64 0.056 6.962 9.862 1.00 0.00 H new ATOM 1021 N ARG A 65 6.297 7.489 3.214 1.00 0.00 N ATOM 1022 CA ARG A 65 7.661 7.958 3.433 1.00 0.00 C ATOM 1023 C ARG A 65 7.761 9.463 3.205 1.00 0.00 C ATOM 1024 O ARG A 65 8.449 10.169 3.942 1.00 0.00 O ATOM 1025 CB ARG A 65 8.631 7.225 2.505 1.00 0.00 C ATOM 1026 CG ARG A 65 9.110 5.892 3.055 1.00 0.00 C ATOM 1027 CD ARG A 65 10.405 5.449 2.392 1.00 0.00 C ATOM 1028 NE ARG A 65 11.567 6.139 2.945 1.00 0.00 N ATOM 1029 CZ ARG A 65 12.707 6.305 2.284 1.00 0.00 C ATOM 1030 NH1 ARG A 65 12.838 5.833 1.053 1.00 0.00 N ATOM 1031 NH2 ARG A 65 13.719 6.945 2.857 1.00 0.00 N ATOM 0 H ARG A 65 6.224 6.673 2.606 1.00 0.00 H new ATOM 0 HA ARG A 65 7.930 7.746 4.468 1.00 0.00 H new ATOM 0 HB2 ARG A 65 8.145 7.058 1.544 1.00 0.00 H new ATOM 0 HB3 ARG A 65 9.495 7.863 2.319 1.00 0.00 H new ATOM 0 HG2 ARG A 65 9.261 5.974 4.131 1.00 0.00 H new ATOM 0 HG3 ARG A 65 8.342 5.135 2.898 1.00 0.00 H new ATOM 0 HD2 ARG A 65 10.528 4.373 2.519 1.00 0.00 H new ATOM 0 HD3 ARG A 65 10.347 5.639 1.320 1.00 0.00 H new ATOM 0 HE ARG A 65 11.500 6.514 3.891 1.00 0.00 H new ATOM 0 HH11 ARG A 65 12.062 5.341 0.610 1.00 0.00 H new ATOM 0 HH12 ARG A 65 13.715 5.962 0.548 1.00 0.00 H new ATOM 0 HH21 ARG A 65 13.621 7.309 3.805 1.00 0.00 H new ATOM 0 HH22 ARG A 65 14.595 7.073 2.350 1.00 0.00 H new