USER MOD reduce.3.24.130724 H: found=0, std=0, add=380, rem=0, adj=11 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 Single : A 21 THR OG1 : rot 180:sc= -0.0869 USER MOD Single : A 22 GLN : amide:sc= -0.161 K(o=-0.16,f=-2.2!) USER MOD Single : A 24 GLN : amide:sc= -3.01! C(o=-3!,f=-5.5!) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 SER OG : rot 100:sc= -0.0126 USER MOD Single : A 34 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0286) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= -0.0595 USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 GLN : amide:sc= -0.277 X(o=-0.28,f=-0.28) USER MOD Single : A 50 THR OG1 : rot -83:sc= 0.571 USER MOD Single : A 51 LYS NZ :NH3+ -142:sc= 0.952 (180deg=0.0293) 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 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 285 N THR A 21 -9.633 0.527 4.778 1.00 0.00 N ATOM 286 CA THR A 21 -10.374 0.553 6.031 1.00 0.00 C ATOM 287 C THR A 21 -9.434 0.680 7.224 1.00 0.00 C ATOM 288 O THR A 21 -8.237 0.418 7.111 1.00 0.00 O ATOM 289 CB THR A 21 -11.234 -0.715 6.203 1.00 0.00 C ATOM 290 OG1 THR A 21 -12.045 -0.601 7.376 1.00 0.00 O ATOM 291 CG2 THR A 21 -10.356 -1.953 6.304 1.00 0.00 C ATOM 0 HA THR A 21 -11.028 1.424 5.992 1.00 0.00 H new ATOM 0 HB THR A 21 -11.876 -0.815 5.328 1.00 0.00 H new ATOM 0 HG1 THR A 21 -12.589 -1.410 7.477 1.00 0.00 H new ATOM 0 HG21 THR A 21 -10.984 -2.836 6.425 1.00 0.00 H new ATOM 0 HG22 THR A 21 -9.761 -2.052 5.396 1.00 0.00 H new ATOM 0 HG23 THR A 21 -9.693 -1.859 7.164 1.00 0.00 H new ATOM 299 N GLN A 22 -9.984 1.083 8.365 1.00 0.00 N ATOM 300 CA GLN A 22 -9.192 1.246 9.578 1.00 0.00 C ATOM 301 C GLN A 22 -8.306 0.028 9.817 1.00 0.00 C ATOM 302 O GLN A 22 -7.091 0.151 9.969 1.00 0.00 O ATOM 303 CB GLN A 22 -10.107 1.470 10.783 1.00 0.00 C ATOM 304 CG GLN A 22 -10.623 2.896 10.900 1.00 0.00 C ATOM 305 CD GLN A 22 -10.969 3.277 12.325 1.00 0.00 C ATOM 306 OE1 GLN A 22 -10.616 2.573 13.272 1.00 0.00 O ATOM 307 NE2 GLN A 22 -11.664 4.397 12.486 1.00 0.00 N ATOM 0 H GLN A 22 -10.974 1.302 8.475 1.00 0.00 H new ATOM 0 HA GLN A 22 -8.552 2.119 9.450 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -10.956 0.790 10.715 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -9.565 1.213 11.693 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -9.869 3.584 10.517 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -11.507 3.011 10.273 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -11.936 4.950 11.673 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -11.926 4.704 13.423 1.00 0.00 H new ATOM 316 N GLY A 23 -8.923 -1.149 9.849 1.00 0.00 N ATOM 317 CA GLY A 23 -8.175 -2.373 10.071 1.00 0.00 C ATOM 318 C GLY A 23 -6.938 -2.463 9.199 1.00 0.00 C ATOM 319 O GLY A 23 -5.816 -2.459 9.702 1.00 0.00 O ATOM 0 H GLY A 23 -9.927 -1.277 9.725 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -7.882 -2.431 11.119 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -8.819 -3.230 9.872 1.00 0.00 H new ATOM 323 N GLN A 24 -7.145 -2.545 7.889 1.00 0.00 N ATOM 324 CA GLN A 24 -6.036 -2.639 6.946 1.00 0.00 C ATOM 325 C GLN A 24 -4.964 -1.602 7.262 1.00 0.00 C ATOM 326 O GLN A 24 -3.791 -1.937 7.426 1.00 0.00 O ATOM 327 CB GLN A 24 -6.540 -2.448 5.514 1.00 0.00 C ATOM 328 CG GLN A 24 -7.535 -3.509 5.072 1.00 0.00 C ATOM 329 CD GLN A 24 -8.144 -3.211 3.717 1.00 0.00 C ATOM 330 OE1 GLN A 24 -9.347 -2.974 3.603 1.00 0.00 O ATOM 331 NE2 GLN A 24 -7.316 -3.220 2.680 1.00 0.00 N ATOM 0 H GLN A 24 -8.069 -2.548 7.456 1.00 0.00 H new ATOM 0 HA GLN A 24 -5.595 -3.631 7.040 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -7.007 -1.467 5.430 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -5.688 -2.455 4.834 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -7.036 -4.477 5.036 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -8.330 -3.587 5.814 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -6.326 -3.421 2.820 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -7.670 -3.025 1.743 1.00 0.00 H new ATOM 340 N VAL A 25 -5.374 -0.340 7.347 1.00 0.00 N ATOM 341 CA VAL A 25 -4.447 0.746 7.643 1.00 0.00 C ATOM 342 C VAL A 25 -3.656 0.460 8.916 1.00 0.00 C ATOM 343 O VAL A 25 -2.443 0.667 8.964 1.00 0.00 O ATOM 344 CB VAL A 25 -5.188 2.087 7.804 1.00 0.00 C ATOM 345 CG1 VAL A 25 -4.212 3.198 8.157 1.00 0.00 C ATOM 346 CG2 VAL A 25 -5.956 2.426 6.535 1.00 0.00 C ATOM 0 H VAL A 25 -6.341 -0.045 7.215 1.00 0.00 H new ATOM 0 HA VAL A 25 -3.761 0.817 6.799 1.00 0.00 H new ATOM 0 HB VAL A 25 -5.903 1.991 8.621 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -4.754 4.137 8.267 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -3.710 2.957 9.094 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -3.471 3.297 7.364 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -6.474 3.376 6.666 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -5.261 2.504 5.699 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -6.684 1.641 6.330 1.00 0.00 H new ATOM 356 N LYS A 26 -4.351 -0.015 9.944 1.00 0.00 N ATOM 357 CA LYS A 26 -3.714 -0.330 11.216 1.00 0.00 C ATOM 358 C LYS A 26 -2.611 -1.368 11.030 1.00 0.00 C ATOM 359 O LYS A 26 -1.541 -1.265 11.632 1.00 0.00 O ATOM 360 CB LYS A 26 -4.752 -0.848 12.215 1.00 0.00 C ATOM 361 CG LYS A 26 -4.394 -0.570 13.665 1.00 0.00 C ATOM 362 CD LYS A 26 -4.791 0.837 14.076 1.00 0.00 C ATOM 363 CE LYS A 26 -3.995 1.311 15.284 1.00 0.00 C ATOM 364 NZ LYS A 26 -4.743 2.325 16.076 1.00 0.00 N ATOM 0 H LYS A 26 -5.356 -0.190 9.921 1.00 0.00 H new ATOM 0 HA LYS A 26 -3.267 0.584 11.606 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.716 -0.391 11.994 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -4.870 -1.923 12.079 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -4.894 -1.293 14.309 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -3.322 -0.703 13.808 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -4.630 1.520 13.242 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -5.856 0.863 14.308 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -3.756 0.458 15.919 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -3.048 1.736 14.951 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -4.168 2.623 16.890 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -4.949 3.150 15.477 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -5.635 1.912 16.415 1.00 0.00 H new ATOM 378 N ILE A 27 -2.877 -2.365 10.193 1.00 0.00 N ATOM 379 CA ILE A 27 -1.906 -3.418 9.926 1.00 0.00 C ATOM 380 C ILE A 27 -0.666 -2.861 9.236 1.00 0.00 C ATOM 381 O ILE A 27 0.454 -3.301 9.497 1.00 0.00 O ATOM 382 CB ILE A 27 -2.509 -4.533 9.051 1.00 0.00 C ATOM 383 CG1 ILE A 27 -3.754 -5.118 9.720 1.00 0.00 C ATOM 384 CG2 ILE A 27 -1.478 -5.621 8.793 1.00 0.00 C ATOM 385 CD1 ILE A 27 -4.658 -5.865 8.766 1.00 0.00 C ATOM 0 H ILE A 27 -3.757 -2.465 9.688 1.00 0.00 H new ATOM 0 HA ILE A 27 -1.624 -3.838 10.892 1.00 0.00 H new ATOM 0 HB ILE A 27 -2.802 -4.104 8.093 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -3.444 -5.793 10.518 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -4.319 -4.311 10.186 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -1.920 -6.401 8.173 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -0.618 -5.193 8.278 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -1.156 -6.050 9.742 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -5.520 -6.252 9.309 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -4.997 -5.189 7.981 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -4.109 -6.694 8.318 1.00 0.00 H new ATOM 397 N LEU A 28 -0.873 -1.889 8.356 1.00 0.00 N ATOM 398 CA LEU A 28 0.229 -1.268 7.628 1.00 0.00 C ATOM 399 C LEU A 28 0.973 -0.273 8.511 1.00 0.00 C ATOM 400 O LEU A 28 2.161 -0.443 8.788 1.00 0.00 O ATOM 401 CB LEU A 28 -0.295 -0.561 6.375 1.00 0.00 C ATOM 402 CG LEU A 28 -1.055 -1.437 5.380 1.00 0.00 C ATOM 403 CD1 LEU A 28 -1.619 -0.592 4.247 1.00 0.00 C ATOM 404 CD2 LEU A 28 -0.152 -2.532 4.833 1.00 0.00 C ATOM 0 H LEU A 28 -1.793 -1.513 8.129 1.00 0.00 H new ATOM 0 HA LEU A 28 0.924 -2.054 7.332 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.951 0.252 6.688 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.550 -0.107 5.858 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.887 -1.909 5.903 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.157 -1.233 3.548 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.301 0.154 4.654 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.803 -0.091 3.726 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.711 -3.145 4.126 1.00 0.00 H new ATOM 0 HD22 LEU A 28 0.701 -2.081 4.326 1.00 0.00 H new ATOM 0 HD23 LEU A 28 0.202 -3.156 5.654 1.00 0.00 H new ATOM 416 N GLU A 29 0.268 0.762 8.955 1.00 0.00 N ATOM 417 CA GLU A 29 0.862 1.783 9.809 1.00 0.00 C ATOM 418 C GLU A 29 1.763 1.150 10.867 1.00 0.00 C ATOM 419 O GLU A 29 2.914 1.553 11.040 1.00 0.00 O ATOM 420 CB GLU A 29 -0.229 2.614 10.485 1.00 0.00 C ATOM 421 CG GLU A 29 -0.646 3.837 9.685 1.00 0.00 C ATOM 422 CD GLU A 29 -1.589 4.743 10.453 1.00 0.00 C ATOM 423 OE1 GLU A 29 -2.292 4.241 11.356 1.00 0.00 O ATOM 424 OE2 GLU A 29 -1.625 5.954 10.152 1.00 0.00 O ATOM 0 H GLU A 29 -0.717 0.916 8.737 1.00 0.00 H new ATOM 0 HA GLU A 29 1.469 2.436 9.182 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -1.103 1.984 10.652 1.00 0.00 H new ATOM 0 HB3 GLU A 29 0.125 2.934 11.465 1.00 0.00 H new ATOM 0 HG2 GLU A 29 0.242 4.401 9.401 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -1.128 3.516 8.762 1.00 0.00 H new ATOM 431 N ASP A 30 1.231 0.157 11.571 1.00 0.00 N ATOM 432 CA ASP A 30 1.985 -0.533 12.610 1.00 0.00 C ATOM 433 C ASP A 30 3.362 -0.944 12.100 1.00 0.00 C ATOM 434 O ASP A 30 4.359 -0.836 12.817 1.00 0.00 O ATOM 435 CB ASP A 30 1.218 -1.764 13.094 1.00 0.00 C ATOM 436 CG ASP A 30 1.744 -2.291 14.415 1.00 0.00 C ATOM 437 OD1 ASP A 30 1.869 -1.491 15.365 1.00 0.00 O ATOM 438 OD2 ASP A 30 2.030 -3.505 14.499 1.00 0.00 O ATOM 0 H ASP A 30 0.280 -0.188 11.441 1.00 0.00 H new ATOM 0 HA ASP A 30 2.118 0.154 13.446 1.00 0.00 H new ATOM 0 HB2 ASP A 30 0.163 -1.512 13.201 1.00 0.00 H new ATOM 0 HB3 ASP A 30 1.284 -2.549 12.341 1.00 0.00 H new ATOM 443 N SER A 31 3.411 -1.417 10.859 1.00 0.00 N ATOM 444 CA SER A 31 4.666 -1.850 10.255 1.00 0.00 C ATOM 445 C SER A 31 5.525 -0.650 9.866 1.00 0.00 C ATOM 446 O SER A 31 6.646 -0.491 10.348 1.00 0.00 O ATOM 447 CB SER A 31 4.392 -2.716 9.024 1.00 0.00 C ATOM 448 OG SER A 31 4.297 -4.085 9.375 1.00 0.00 O ATOM 0 H SER A 31 2.597 -1.510 10.252 1.00 0.00 H new ATOM 0 HA SER A 31 5.210 -2.440 10.992 1.00 0.00 H new ATOM 0 HB2 SER A 31 3.466 -2.394 8.548 1.00 0.00 H new ATOM 0 HB3 SER A 31 5.190 -2.579 8.294 1.00 0.00 H new ATOM 0 HG SER A 31 3.353 -4.342 9.436 1.00 0.00 H new ATOM 454 N PHE A 32 4.988 0.195 8.990 1.00 0.00 N ATOM 455 CA PHE A 32 5.703 1.380 8.534 1.00 0.00 C ATOM 456 C PHE A 32 6.253 2.173 9.718 1.00 0.00 C ATOM 457 O PHE A 32 7.461 2.382 9.832 1.00 0.00 O ATOM 458 CB PHE A 32 4.781 2.268 7.697 1.00 0.00 C ATOM 459 CG PHE A 32 5.498 3.387 6.997 1.00 0.00 C ATOM 460 CD1 PHE A 32 5.988 4.467 7.712 1.00 0.00 C ATOM 461 CD2 PHE A 32 5.683 3.359 5.624 1.00 0.00 C ATOM 462 CE1 PHE A 32 6.648 5.499 7.072 1.00 0.00 C ATOM 463 CE2 PHE A 32 6.342 4.387 4.978 1.00 0.00 C ATOM 464 CZ PHE A 32 6.827 5.458 5.703 1.00 0.00 C ATOM 0 H PHE A 32 4.060 0.080 8.583 1.00 0.00 H new ATOM 0 HA PHE A 32 6.540 1.053 7.917 1.00 0.00 H new ATOM 0 HB2 PHE A 32 4.273 1.652 6.955 1.00 0.00 H new ATOM 0 HB3 PHE A 32 4.011 2.689 8.343 1.00 0.00 H new ATOM 0 HD1 PHE A 32 5.853 4.503 8.783 1.00 0.00 H new ATOM 0 HD2 PHE A 32 5.307 2.523 5.052 1.00 0.00 H new ATOM 0 HE1 PHE A 32 7.023 6.336 7.642 1.00 0.00 H new ATOM 0 HE2 PHE A 32 6.478 4.353 3.907 1.00 0.00 H new ATOM 0 HZ PHE A 32 7.345 6.262 5.201 1.00 0.00 H new ATOM 474 N LEU A 33 5.355 2.611 10.595 1.00 0.00 N ATOM 475 CA LEU A 33 5.749 3.381 11.770 1.00 0.00 C ATOM 476 C LEU A 33 7.068 2.869 12.340 1.00 0.00 C ATOM 477 O LEU A 33 7.932 3.652 12.735 1.00 0.00 O ATOM 478 CB LEU A 33 4.657 3.310 12.839 1.00 0.00 C ATOM 479 CG LEU A 33 3.432 4.196 12.606 1.00 0.00 C ATOM 480 CD1 LEU A 33 2.260 3.717 13.448 1.00 0.00 C ATOM 481 CD2 LEU A 33 3.757 5.650 12.918 1.00 0.00 C ATOM 0 H LEU A 33 4.352 2.446 10.515 1.00 0.00 H new ATOM 0 HA LEU A 33 5.885 4.419 11.465 1.00 0.00 H new ATOM 0 HB2 LEU A 33 4.323 2.276 12.920 1.00 0.00 H new ATOM 0 HB3 LEU A 33 5.098 3.579 13.799 1.00 0.00 H new ATOM 0 HG LEU A 33 3.151 4.126 11.555 1.00 0.00 H new ATOM 0 HD11 LEU A 33 1.397 4.359 13.269 1.00 0.00 H new ATOM 0 HD12 LEU A 33 2.012 2.691 13.176 1.00 0.00 H new ATOM 0 HD13 LEU A 33 2.530 3.757 14.503 1.00 0.00 H new ATOM 0 HD21 LEU A 33 2.874 6.265 12.746 1.00 0.00 H new ATOM 0 HD22 LEU A 33 4.064 5.739 13.960 1.00 0.00 H new ATOM 0 HD23 LEU A 33 4.566 5.989 12.271 1.00 0.00 H new ATOM 493 N LYS A 34 7.219 1.549 12.377 1.00 0.00 N ATOM 494 CA LYS A 34 8.433 0.932 12.895 1.00 0.00 C ATOM 495 C LYS A 34 9.542 0.948 11.847 1.00 0.00 C ATOM 496 O LYS A 34 10.613 1.509 12.073 1.00 0.00 O ATOM 497 CB LYS A 34 8.152 -0.508 13.333 1.00 0.00 C ATOM 498 CG LYS A 34 7.404 -0.608 14.652 1.00 0.00 C ATOM 499 CD LYS A 34 6.631 -1.911 14.756 1.00 0.00 C ATOM 500 CE LYS A 34 5.804 -1.968 16.030 1.00 0.00 C ATOM 501 NZ LYS A 34 6.660 -2.026 17.246 1.00 0.00 N ATOM 0 H LYS A 34 6.514 0.886 12.054 1.00 0.00 H new ATOM 0 HA LYS A 34 8.764 1.510 13.758 1.00 0.00 H new ATOM 0 HB2 LYS A 34 7.572 -1.008 12.557 1.00 0.00 H new ATOM 0 HB3 LYS A 34 9.097 -1.044 13.420 1.00 0.00 H new ATOM 0 HG2 LYS A 34 8.111 -0.536 15.479 1.00 0.00 H new ATOM 0 HG3 LYS A 34 6.717 0.233 14.746 1.00 0.00 H new ATOM 0 HD2 LYS A 34 5.976 -2.017 13.891 1.00 0.00 H new ATOM 0 HD3 LYS A 34 7.326 -2.750 14.734 1.00 0.00 H new ATOM 0 HE2 LYS A 34 5.158 -1.092 16.083 1.00 0.00 H new ATOM 0 HE3 LYS A 34 5.154 -2.842 16.002 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 6.063 -2.183 18.083 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 7.341 -2.807 17.154 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 7.175 -1.129 17.351 1.00 0.00 H new ATOM 515 N SER A 35 9.274 0.332 10.700 1.00 0.00 N ATOM 516 CA SER A 35 10.251 0.273 9.618 1.00 0.00 C ATOM 517 C SER A 35 9.606 0.641 8.286 1.00 0.00 C ATOM 518 O SER A 35 8.846 -0.142 7.715 1.00 0.00 O ATOM 519 CB SER A 35 10.866 -1.124 9.534 1.00 0.00 C ATOM 520 OG SER A 35 12.180 -1.072 9.007 1.00 0.00 O ATOM 0 H SER A 35 8.389 -0.133 10.496 1.00 0.00 H new ATOM 0 HA SER A 35 11.039 0.995 9.831 1.00 0.00 H new ATOM 0 HB2 SER A 35 10.886 -1.576 10.526 1.00 0.00 H new ATOM 0 HB3 SER A 35 10.244 -1.761 8.906 1.00 0.00 H new ATOM 0 HG SER A 35 12.552 -1.978 8.965 1.00 0.00 H new ATOM 526 N SER A 36 9.916 1.836 7.795 1.00 0.00 N ATOM 527 CA SER A 36 9.364 2.311 6.531 1.00 0.00 C ATOM 528 C SER A 36 9.451 1.226 5.461 1.00 0.00 C ATOM 529 O SER A 36 8.481 0.961 4.751 1.00 0.00 O ATOM 530 CB SER A 36 10.107 3.565 6.064 1.00 0.00 C ATOM 531 OG SER A 36 11.488 3.303 5.886 1.00 0.00 O ATOM 0 H SER A 36 10.547 2.494 8.253 1.00 0.00 H new ATOM 0 HA SER A 36 8.314 2.559 6.690 1.00 0.00 H new ATOM 0 HB2 SER A 36 9.677 3.918 5.127 1.00 0.00 H new ATOM 0 HB3 SER A 36 9.976 4.362 6.795 1.00 0.00 H new ATOM 0 HG SER A 36 11.940 4.119 5.586 1.00 0.00 H new ATOM 537 N PHE A 37 10.619 0.605 5.351 1.00 0.00 N ATOM 538 CA PHE A 37 10.835 -0.450 4.367 1.00 0.00 C ATOM 539 C PHE A 37 10.772 -1.827 5.022 1.00 0.00 C ATOM 540 O PHE A 37 11.719 -2.275 5.671 1.00 0.00 O ATOM 541 CB PHE A 37 12.185 -0.262 3.673 1.00 0.00 C ATOM 542 CG PHE A 37 12.152 0.740 2.556 1.00 0.00 C ATOM 543 CD1 PHE A 37 12.198 2.099 2.826 1.00 0.00 C ATOM 544 CD2 PHE A 37 12.073 0.327 1.237 1.00 0.00 C ATOM 545 CE1 PHE A 37 12.166 3.024 1.801 1.00 0.00 C ATOM 546 CE2 PHE A 37 12.041 1.247 0.206 1.00 0.00 C ATOM 547 CZ PHE A 37 12.090 2.598 0.489 1.00 0.00 C ATOM 0 H PHE A 37 11.432 0.813 5.931 1.00 0.00 H new ATOM 0 HA PHE A 37 10.041 -0.386 3.623 1.00 0.00 H new ATOM 0 HB2 PHE A 37 12.923 0.053 4.411 1.00 0.00 H new ATOM 0 HB3 PHE A 37 12.518 -1.222 3.279 1.00 0.00 H new ATOM 0 HD1 PHE A 37 12.260 2.438 3.850 1.00 0.00 H new ATOM 0 HD2 PHE A 37 12.036 -0.728 1.011 1.00 0.00 H new ATOM 0 HE1 PHE A 37 12.200 4.080 2.025 1.00 0.00 H new ATOM 0 HE2 PHE A 37 11.978 0.910 -0.818 1.00 0.00 H new ATOM 0 HZ PHE A 37 12.069 3.320 -0.314 1.00 0.00 H new ATOM 557 N PRO A 38 9.634 -2.513 4.851 1.00 0.00 N ATOM 558 CA PRO A 38 9.421 -3.848 5.417 1.00 0.00 C ATOM 559 C PRO A 38 10.279 -4.910 4.738 1.00 0.00 C ATOM 560 O PRO A 38 11.131 -4.597 3.906 1.00 0.00 O ATOM 561 CB PRO A 38 7.936 -4.112 5.157 1.00 0.00 C ATOM 562 CG PRO A 38 7.604 -3.266 3.975 1.00 0.00 C ATOM 563 CD PRO A 38 8.465 -2.039 4.089 1.00 0.00 C ATOM 0 HA PRO A 38 9.697 -3.892 6.471 1.00 0.00 H new ATOM 0 HB2 PRO A 38 7.751 -5.167 4.954 1.00 0.00 H new ATOM 0 HB3 PRO A 38 7.328 -3.842 6.021 1.00 0.00 H new ATOM 0 HG2 PRO A 38 7.805 -3.798 3.045 1.00 0.00 H new ATOM 0 HG3 PRO A 38 6.547 -3.002 3.969 1.00 0.00 H new ATOM 0 HD2 PRO A 38 8.752 -1.657 3.109 1.00 0.00 H new ATOM 0 HD3 PRO A 38 7.948 -1.232 4.607 1.00 0.00 H new ATOM 571 N THR A 39 10.047 -6.170 5.095 1.00 0.00 N ATOM 572 CA THR A 39 10.798 -7.278 4.520 1.00 0.00 C ATOM 573 C THR A 39 9.866 -8.311 3.898 1.00 0.00 C ATOM 574 O THR A 39 8.701 -8.415 4.280 1.00 0.00 O ATOM 575 CB THR A 39 11.678 -7.968 5.578 1.00 0.00 C ATOM 576 OG1 THR A 39 12.599 -8.863 4.942 1.00 0.00 O ATOM 577 CG2 THR A 39 10.825 -8.736 6.577 1.00 0.00 C ATOM 0 H THR A 39 9.344 -6.448 5.780 1.00 0.00 H new ATOM 0 HA THR A 39 11.438 -6.857 3.744 1.00 0.00 H new ATOM 0 HB THR A 39 12.232 -7.198 6.115 1.00 0.00 H new ATOM 0 HG1 THR A 39 13.156 -9.297 5.622 1.00 0.00 H new ATOM 0 HG21 THR A 39 11.470 -9.214 7.314 1.00 0.00 H new ATOM 0 HG22 THR A 39 10.146 -8.048 7.081 1.00 0.00 H new ATOM 0 HG23 THR A 39 10.247 -9.497 6.053 1.00 0.00 H new ATOM 585 N GLN A 40 10.387 -9.072 2.941 1.00 0.00 N ATOM 586 CA GLN A 40 9.598 -10.098 2.269 1.00 0.00 C ATOM 587 C GLN A 40 8.684 -10.818 3.256 1.00 0.00 C ATOM 588 O GLN A 40 7.522 -11.091 2.956 1.00 0.00 O ATOM 589 CB GLN A 40 10.519 -11.107 1.579 1.00 0.00 C ATOM 590 CG GLN A 40 11.250 -10.537 0.375 1.00 0.00 C ATOM 591 CD GLN A 40 10.309 -9.946 -0.655 1.00 0.00 C ATOM 592 OE1 GLN A 40 9.527 -10.661 -1.282 1.00 0.00 O ATOM 593 NE2 GLN A 40 10.377 -8.633 -0.835 1.00 0.00 N ATOM 0 H GLN A 40 11.350 -8.998 2.614 1.00 0.00 H new ATOM 0 HA GLN A 40 8.977 -9.609 1.518 1.00 0.00 H new ATOM 0 HB2 GLN A 40 11.251 -11.470 2.300 1.00 0.00 H new ATOM 0 HB3 GLN A 40 9.929 -11.967 1.262 1.00 0.00 H new ATOM 0 HG2 GLN A 40 11.946 -9.768 0.709 1.00 0.00 H new ATOM 0 HG3 GLN A 40 11.844 -11.324 -0.090 1.00 0.00 H new ATOM 0 HE21 GLN A 40 11.040 -8.078 -0.294 1.00 0.00 H new ATOM 0 HE22 GLN A 40 9.766 -8.179 -1.514 1.00 0.00 H new ATOM 602 N ALA A 41 9.217 -11.122 4.434 1.00 0.00 N ATOM 603 CA ALA A 41 8.449 -11.808 5.466 1.00 0.00 C ATOM 604 C ALA A 41 7.242 -10.979 5.893 1.00 0.00 C ATOM 605 O ALA A 41 6.104 -11.440 5.816 1.00 0.00 O ATOM 606 CB ALA A 41 9.333 -12.114 6.665 1.00 0.00 C ATOM 0 H ALA A 41 10.178 -10.904 4.698 1.00 0.00 H new ATOM 0 HA ALA A 41 8.083 -12.747 5.050 1.00 0.00 H new ATOM 0 HB1 ALA A 41 8.747 -12.626 7.428 1.00 0.00 H new ATOM 0 HB2 ALA A 41 10.160 -12.752 6.354 1.00 0.00 H new ATOM 0 HB3 ALA A 41 9.727 -11.183 7.074 1.00 0.00 H new ATOM 612 N GLU A 42 7.499 -9.756 6.344 1.00 0.00 N ATOM 613 CA GLU A 42 6.432 -8.865 6.784 1.00 0.00 C ATOM 614 C GLU A 42 5.430 -8.618 5.661 1.00 0.00 C ATOM 615 O GLU A 42 4.267 -9.014 5.751 1.00 0.00 O ATOM 616 CB GLU A 42 7.015 -7.534 7.265 1.00 0.00 C ATOM 617 CG GLU A 42 6.042 -6.704 8.087 1.00 0.00 C ATOM 618 CD GLU A 42 5.574 -7.423 9.338 1.00 0.00 C ATOM 619 OE1 GLU A 42 6.415 -8.069 9.999 1.00 0.00 O ATOM 620 OE2 GLU A 42 4.372 -7.339 9.657 1.00 0.00 O ATOM 0 H GLU A 42 8.436 -9.359 6.414 1.00 0.00 H new ATOM 0 HA GLU A 42 5.911 -9.346 7.612 1.00 0.00 H new ATOM 0 HB2 GLU A 42 7.905 -7.732 7.862 1.00 0.00 H new ATOM 0 HB3 GLU A 42 7.334 -6.953 6.400 1.00 0.00 H new ATOM 0 HG2 GLU A 42 6.519 -5.765 8.369 1.00 0.00 H new ATOM 0 HG3 GLU A 42 5.178 -6.451 7.473 1.00 0.00 H new ATOM 627 N LEU A 43 5.889 -7.960 4.602 1.00 0.00 N ATOM 628 CA LEU A 43 5.033 -7.659 3.458 1.00 0.00 C ATOM 629 C LEU A 43 4.114 -8.834 3.143 1.00 0.00 C ATOM 630 O LEU A 43 2.893 -8.686 3.104 1.00 0.00 O ATOM 631 CB LEU A 43 5.886 -7.320 2.234 1.00 0.00 C ATOM 632 CG LEU A 43 6.297 -5.853 2.087 1.00 0.00 C ATOM 633 CD1 LEU A 43 7.398 -5.709 1.050 1.00 0.00 C ATOM 634 CD2 LEU A 43 5.094 -4.999 1.715 1.00 0.00 C ATOM 0 H LEU A 43 6.848 -7.625 4.511 1.00 0.00 H new ATOM 0 HA LEU A 43 4.416 -6.797 3.713 1.00 0.00 H new ATOM 0 HB2 LEU A 43 6.790 -7.928 2.266 1.00 0.00 H new ATOM 0 HB3 LEU A 43 5.336 -7.614 1.340 1.00 0.00 H new ATOM 0 HG LEU A 43 6.683 -5.504 3.045 1.00 0.00 H new ATOM 0 HD11 LEU A 43 7.677 -4.659 0.959 1.00 0.00 H new ATOM 0 HD12 LEU A 43 8.267 -6.290 1.359 1.00 0.00 H new ATOM 0 HD13 LEU A 43 7.041 -6.074 0.087 1.00 0.00 H new ATOM 0 HD21 LEU A 43 5.403 -3.959 1.614 1.00 0.00 H new ATOM 0 HD22 LEU A 43 4.679 -5.347 0.769 1.00 0.00 H new ATOM 0 HD23 LEU A 43 4.336 -5.078 2.495 1.00 0.00 H new ATOM 646 N ASP A 44 4.709 -10.000 2.918 1.00 0.00 N ATOM 647 CA ASP A 44 3.943 -11.202 2.607 1.00 0.00 C ATOM 648 C ASP A 44 2.708 -11.303 3.497 1.00 0.00 C ATOM 649 O ASP A 44 1.640 -11.725 3.050 1.00 0.00 O ATOM 650 CB ASP A 44 4.815 -12.447 2.779 1.00 0.00 C ATOM 651 CG ASP A 44 4.179 -13.686 2.180 1.00 0.00 C ATOM 652 OD1 ASP A 44 3.352 -14.319 2.867 1.00 0.00 O ATOM 653 OD2 ASP A 44 4.510 -14.022 1.023 1.00 0.00 O ATOM 0 H ASP A 44 5.719 -10.139 2.945 1.00 0.00 H new ATOM 0 HA ASP A 44 3.617 -11.138 1.569 1.00 0.00 H new ATOM 0 HB2 ASP A 44 5.784 -12.276 2.310 1.00 0.00 H new ATOM 0 HB3 ASP A 44 5.000 -12.614 3.840 1.00 0.00 H new ATOM 658 N ARG A 45 2.859 -10.916 4.759 1.00 0.00 N ATOM 659 CA ARG A 45 1.758 -10.965 5.713 1.00 0.00 C ATOM 660 C ARG A 45 0.860 -9.740 5.570 1.00 0.00 C ATOM 661 O ARG A 45 -0.363 -9.838 5.676 1.00 0.00 O ATOM 662 CB ARG A 45 2.295 -11.053 7.143 1.00 0.00 C ATOM 663 CG ARG A 45 1.316 -11.674 8.124 1.00 0.00 C ATOM 664 CD ARG A 45 2.038 -12.390 9.254 1.00 0.00 C ATOM 665 NE ARG A 45 1.221 -12.470 10.462 1.00 0.00 N ATOM 666 CZ ARG A 45 1.418 -13.362 11.426 1.00 0.00 C ATOM 667 NH1 ARG A 45 2.401 -14.246 11.324 1.00 0.00 N ATOM 668 NH2 ARG A 45 0.633 -13.371 12.496 1.00 0.00 N ATOM 0 H ARG A 45 3.735 -10.564 5.145 1.00 0.00 H new ATOM 0 HA ARG A 45 1.166 -11.855 5.500 1.00 0.00 H new ATOM 0 HB2 ARG A 45 3.215 -11.638 7.141 1.00 0.00 H new ATOM 0 HB3 ARG A 45 2.555 -10.052 7.487 1.00 0.00 H new ATOM 0 HG2 ARG A 45 0.671 -10.898 8.537 1.00 0.00 H new ATOM 0 HG3 ARG A 45 0.671 -12.378 7.599 1.00 0.00 H new ATOM 0 HD2 ARG A 45 2.308 -13.396 8.932 1.00 0.00 H new ATOM 0 HD3 ARG A 45 2.968 -11.867 9.479 1.00 0.00 H new ATOM 0 HE ARG A 45 0.457 -11.804 10.571 1.00 0.00 H new ATOM 0 HH11 ARG A 45 3.008 -14.242 10.504 1.00 0.00 H new ATOM 0 HH12 ARG A 45 2.551 -14.930 12.066 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -0.124 -12.692 12.579 1.00 0.00 H new ATOM 0 HH22 ARG A 45 0.786 -14.057 13.235 1.00 0.00 H new ATOM 682 N LEU A 46 1.476 -8.587 5.330 1.00 0.00 N ATOM 683 CA LEU A 46 0.733 -7.340 5.172 1.00 0.00 C ATOM 684 C LEU A 46 -0.265 -7.443 4.024 1.00 0.00 C ATOM 685 O LEU A 46 -1.428 -7.063 4.163 1.00 0.00 O ATOM 686 CB LEU A 46 1.695 -6.177 4.927 1.00 0.00 C ATOM 687 CG LEU A 46 2.883 -6.075 5.884 1.00 0.00 C ATOM 688 CD1 LEU A 46 3.734 -4.859 5.550 1.00 0.00 C ATOM 689 CD2 LEU A 46 2.402 -6.013 7.326 1.00 0.00 C ATOM 0 H LEU A 46 2.487 -8.489 5.241 1.00 0.00 H new ATOM 0 HA LEU A 46 0.180 -7.156 6.093 1.00 0.00 H new ATOM 0 HB2 LEU A 46 2.079 -6.258 3.910 1.00 0.00 H new ATOM 0 HB3 LEU A 46 1.130 -5.247 4.981 1.00 0.00 H new ATOM 0 HG LEU A 46 3.499 -6.967 5.766 1.00 0.00 H new ATOM 0 HD11 LEU A 46 4.575 -4.802 6.241 1.00 0.00 H new ATOM 0 HD12 LEU A 46 4.108 -4.946 4.530 1.00 0.00 H new ATOM 0 HD13 LEU A 46 3.130 -3.956 5.639 1.00 0.00 H new ATOM 0 HD21 LEU A 46 3.261 -5.941 7.993 1.00 0.00 H new ATOM 0 HD22 LEU A 46 1.764 -5.139 7.460 1.00 0.00 H new ATOM 0 HD23 LEU A 46 1.836 -6.915 7.560 1.00 0.00 H new ATOM 701 N ARG A 47 0.196 -7.960 2.891 1.00 0.00 N ATOM 702 CA ARG A 47 -0.655 -8.113 1.718 1.00 0.00 C ATOM 703 C ARG A 47 -1.877 -8.968 2.041 1.00 0.00 C ATOM 704 O ARG A 47 -3.012 -8.488 2.004 1.00 0.00 O ATOM 705 CB ARG A 47 0.131 -8.745 0.567 1.00 0.00 C ATOM 706 CG ARG A 47 1.110 -7.790 -0.097 1.00 0.00 C ATOM 707 CD ARG A 47 2.047 -8.524 -1.044 1.00 0.00 C ATOM 708 NE ARG A 47 1.320 -9.236 -2.091 1.00 0.00 N ATOM 709 CZ ARG A 47 0.928 -10.501 -1.983 1.00 0.00 C ATOM 710 NH1 ARG A 47 1.192 -11.189 -0.882 1.00 0.00 N ATOM 711 NH2 ARG A 47 0.271 -11.081 -2.980 1.00 0.00 N ATOM 0 H ARG A 47 1.155 -8.280 2.760 1.00 0.00 H new ATOM 0 HA ARG A 47 -0.994 -7.122 1.416 1.00 0.00 H new ATOM 0 HB2 ARG A 47 0.678 -9.610 0.943 1.00 0.00 H new ATOM 0 HB3 ARG A 47 -0.570 -9.113 -0.182 1.00 0.00 H new ATOM 0 HG2 ARG A 47 0.559 -7.027 -0.647 1.00 0.00 H new ATOM 0 HG3 ARG A 47 1.693 -7.275 0.667 1.00 0.00 H new ATOM 0 HD2 ARG A 47 2.733 -7.810 -1.500 1.00 0.00 H new ATOM 0 HD3 ARG A 47 2.653 -9.232 -0.478 1.00 0.00 H new ATOM 0 HE ARG A 47 1.101 -8.735 -2.952 1.00 0.00 H new ATOM 0 HH11 ARG A 47 1.698 -10.748 -0.114 1.00 0.00 H new ATOM 0 HH12 ARG A 47 0.890 -12.160 -0.802 1.00 0.00 H new ATOM 0 HH21 ARG A 47 0.067 -10.556 -3.830 1.00 0.00 H new ATOM 0 HH22 ARG A 47 -0.029 -12.052 -2.896 1.00 0.00 H new ATOM 725 N VAL A 48 -1.639 -10.236 2.358 1.00 0.00 N ATOM 726 CA VAL A 48 -2.720 -11.159 2.688 1.00 0.00 C ATOM 727 C VAL A 48 -3.592 -10.603 3.810 1.00 0.00 C ATOM 728 O VAL A 48 -4.819 -10.652 3.737 1.00 0.00 O ATOM 729 CB VAL A 48 -2.174 -12.535 3.111 1.00 0.00 C ATOM 730 CG1 VAL A 48 -1.042 -12.375 4.116 1.00 0.00 C ATOM 731 CG2 VAL A 48 -3.289 -13.397 3.683 1.00 0.00 C ATOM 0 H VAL A 48 -0.707 -10.649 2.394 1.00 0.00 H new ATOM 0 HA VAL A 48 -3.322 -11.278 1.787 1.00 0.00 H new ATOM 0 HB VAL A 48 -1.775 -13.036 2.229 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -0.669 -13.358 4.403 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -0.235 -11.798 3.666 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -1.411 -11.854 5.000 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -2.885 -14.366 3.977 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -3.720 -12.904 4.554 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -4.062 -13.540 2.928 1.00 0.00 H new ATOM 741 N GLU A 49 -2.948 -10.075 4.846 1.00 0.00 N ATOM 742 CA GLU A 49 -3.666 -9.511 5.983 1.00 0.00 C ATOM 743 C GLU A 49 -4.605 -8.395 5.534 1.00 0.00 C ATOM 744 O GLU A 49 -5.825 -8.504 5.669 1.00 0.00 O ATOM 745 CB GLU A 49 -2.679 -8.974 7.021 1.00 0.00 C ATOM 746 CG GLU A 49 -2.022 -10.060 7.856 1.00 0.00 C ATOM 747 CD GLU A 49 -2.900 -10.529 9.001 1.00 0.00 C ATOM 748 OE1 GLU A 49 -3.365 -9.672 9.780 1.00 0.00 O ATOM 749 OE2 GLU A 49 -3.121 -11.753 9.116 1.00 0.00 O ATOM 0 H GLU A 49 -1.932 -10.026 4.921 1.00 0.00 H new ATOM 0 HA GLU A 49 -4.262 -10.305 6.434 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -1.904 -8.401 6.511 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -3.201 -8.284 7.684 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -1.782 -10.909 7.216 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -1.080 -9.685 8.256 1.00 0.00 H new ATOM 756 N THR A 50 -4.030 -7.323 5.001 1.00 0.00 N ATOM 757 CA THR A 50 -4.813 -6.186 4.534 1.00 0.00 C ATOM 758 C THR A 50 -5.568 -6.529 3.253 1.00 0.00 C ATOM 759 O THR A 50 -6.358 -5.728 2.754 1.00 0.00 O ATOM 760 CB THR A 50 -3.923 -4.956 4.279 1.00 0.00 C ATOM 761 OG1 THR A 50 -2.974 -5.244 3.247 1.00 0.00 O ATOM 762 CG2 THR A 50 -3.192 -4.545 5.548 1.00 0.00 C ATOM 0 H THR A 50 -3.022 -7.218 4.882 1.00 0.00 H new ATOM 0 HA THR A 50 -5.528 -5.949 5.322 1.00 0.00 H new ATOM 0 HB THR A 50 -4.562 -4.131 3.964 1.00 0.00 H new ATOM 0 HG1 THR A 50 -2.202 -5.708 3.633 1.00 0.00 H new ATOM 0 HG21 THR A 50 -2.569 -3.674 5.343 1.00 0.00 H new ATOM 0 HG22 THR A 50 -3.918 -4.298 6.322 1.00 0.00 H new ATOM 0 HG23 THR A 50 -2.564 -5.368 5.889 1.00 0.00 H new ATOM 770 N LYS A 51 -5.319 -7.723 2.726 1.00 0.00 N ATOM 771 CA LYS A 51 -5.976 -8.173 1.506 1.00 0.00 C ATOM 772 C LYS A 51 -5.610 -7.272 0.329 1.00 0.00 C ATOM 773 O LYS A 51 -6.473 -6.889 -0.463 1.00 0.00 O ATOM 774 CB LYS A 51 -7.494 -8.190 1.696 1.00 0.00 C ATOM 775 CG LYS A 51 -7.959 -9.137 2.787 1.00 0.00 C ATOM 776 CD LYS A 51 -7.999 -10.576 2.301 1.00 0.00 C ATOM 777 CE LYS A 51 -8.423 -11.528 3.407 1.00 0.00 C ATOM 778 NZ LYS A 51 -7.452 -11.535 4.536 1.00 0.00 N ATOM 0 H LYS A 51 -4.666 -8.397 3.126 1.00 0.00 H new ATOM 0 HA LYS A 51 -5.633 -9.184 1.289 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -7.833 -7.182 1.933 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -7.966 -8.473 0.755 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -7.291 -9.061 3.645 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -8.951 -8.840 3.128 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -8.692 -10.659 1.463 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -7.015 -10.863 1.930 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -9.407 -11.240 3.776 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -8.517 -12.536 3.002 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -7.354 -12.503 4.903 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -6.528 -11.196 4.201 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -7.796 -10.911 5.293 1.00 0.00 H new ATOM 792 N LEU A 52 -4.330 -6.940 0.219 1.00 0.00 N ATOM 793 CA LEU A 52 -3.849 -6.087 -0.862 1.00 0.00 C ATOM 794 C LEU A 52 -2.702 -6.753 -1.613 1.00 0.00 C ATOM 795 O LEU A 52 -2.094 -7.706 -1.122 1.00 0.00 O ATOM 796 CB LEU A 52 -3.397 -4.735 -0.309 1.00 0.00 C ATOM 797 CG LEU A 52 -4.436 -3.960 0.503 1.00 0.00 C ATOM 798 CD1 LEU A 52 -3.767 -2.865 1.320 1.00 0.00 C ATOM 799 CD2 LEU A 52 -5.498 -3.371 -0.413 1.00 0.00 C ATOM 0 H LEU A 52 -3.604 -7.249 0.866 1.00 0.00 H new ATOM 0 HA LEU A 52 -4.671 -5.930 -1.560 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -2.521 -4.897 0.319 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -3.079 -4.111 -1.144 1.00 0.00 H new ATOM 0 HG LEU A 52 -4.922 -4.653 1.191 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -4.522 -2.324 1.891 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -3.045 -3.311 2.004 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -3.254 -2.174 0.651 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -6.229 -2.823 0.182 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -5.028 -2.693 -1.125 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -5.999 -4.174 -0.953 1.00 0.00 H new ATOM 811 N SER A 53 -2.405 -6.244 -2.805 1.00 0.00 N ATOM 812 CA SER A 53 -1.330 -6.791 -3.624 1.00 0.00 C ATOM 813 C SER A 53 -0.036 -6.010 -3.413 1.00 0.00 C ATOM 814 O SER A 53 -0.041 -4.923 -2.832 1.00 0.00 O ATOM 815 CB SER A 53 -1.721 -6.760 -5.102 1.00 0.00 C ATOM 816 OG SER A 53 -2.512 -7.885 -5.444 1.00 0.00 O ATOM 0 H SER A 53 -2.894 -5.453 -3.225 1.00 0.00 H new ATOM 0 HA SER A 53 -1.165 -7.825 -3.320 1.00 0.00 H new ATOM 0 HB2 SER A 53 -2.273 -5.845 -5.316 1.00 0.00 H new ATOM 0 HB3 SER A 53 -0.822 -6.742 -5.719 1.00 0.00 H new ATOM 0 HG SER A 53 -2.750 -7.841 -6.394 1.00 0.00 H new ATOM 822 N ARG A 54 1.071 -6.571 -3.888 1.00 0.00 N ATOM 823 CA ARG A 54 2.372 -5.930 -3.750 1.00 0.00 C ATOM 824 C ARG A 54 2.303 -4.465 -4.168 1.00 0.00 C ATOM 825 O ARG A 54 2.831 -3.588 -3.484 1.00 0.00 O ATOM 826 CB ARG A 54 3.418 -6.664 -4.592 1.00 0.00 C ATOM 827 CG ARG A 54 4.056 -7.844 -3.880 1.00 0.00 C ATOM 828 CD ARG A 54 5.129 -7.392 -2.903 1.00 0.00 C ATOM 829 NE ARG A 54 5.313 -8.342 -1.810 1.00 0.00 N ATOM 830 CZ ARG A 54 5.802 -9.566 -1.974 1.00 0.00 C ATOM 831 NH1 ARG A 54 6.157 -9.986 -3.180 1.00 0.00 N ATOM 832 NH2 ARG A 54 5.938 -10.373 -0.930 1.00 0.00 N ATOM 0 H ARG A 54 1.092 -7.469 -4.372 1.00 0.00 H new ATOM 0 HA ARG A 54 2.663 -5.977 -2.701 1.00 0.00 H new ATOM 0 HB2 ARG A 54 2.950 -7.016 -5.511 1.00 0.00 H new ATOM 0 HB3 ARG A 54 4.198 -5.960 -4.881 1.00 0.00 H new ATOM 0 HG2 ARG A 54 3.290 -8.406 -3.346 1.00 0.00 H new ATOM 0 HG3 ARG A 54 4.493 -8.520 -4.615 1.00 0.00 H new ATOM 0 HD2 ARG A 54 6.072 -7.265 -3.435 1.00 0.00 H new ATOM 0 HD3 ARG A 54 4.859 -6.418 -2.494 1.00 0.00 H new ATOM 0 HE ARG A 54 5.052 -8.050 -0.868 1.00 0.00 H new ATOM 0 HH11 ARG A 54 6.055 -9.369 -3.986 1.00 0.00 H new ATOM 0 HH12 ARG A 54 6.532 -10.927 -3.303 1.00 0.00 H new ATOM 0 HH21 ARG A 54 5.667 -10.054 0.000 1.00 0.00 H new ATOM 0 HH22 ARG A 54 6.314 -11.313 -1.057 1.00 0.00 H new ATOM 846 N ARG A 55 1.650 -4.208 -5.297 1.00 0.00 N ATOM 847 CA ARG A 55 1.514 -2.848 -5.808 1.00 0.00 C ATOM 848 C ARG A 55 0.585 -2.025 -4.922 1.00 0.00 C ATOM 849 O ARG A 55 0.888 -0.882 -4.582 1.00 0.00 O ATOM 850 CB ARG A 55 0.981 -2.871 -7.242 1.00 0.00 C ATOM 851 CG ARG A 55 -0.371 -3.550 -7.379 1.00 0.00 C ATOM 852 CD ARG A 55 -0.695 -3.861 -8.832 1.00 0.00 C ATOM 853 NE ARG A 55 -1.612 -4.990 -8.959 1.00 0.00 N ATOM 854 CZ ARG A 55 -1.852 -5.616 -10.106 1.00 0.00 C ATOM 855 NH1 ARG A 55 -1.246 -5.225 -11.217 1.00 0.00 N ATOM 856 NH2 ARG A 55 -2.700 -6.636 -10.141 1.00 0.00 N ATOM 0 H ARG A 55 1.207 -4.922 -5.875 1.00 0.00 H new ATOM 0 HA ARG A 55 2.500 -2.383 -5.801 1.00 0.00 H new ATOM 0 HB2 ARG A 55 0.902 -1.847 -7.608 1.00 0.00 H new ATOM 0 HB3 ARG A 55 1.701 -3.383 -7.880 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -0.376 -4.473 -6.799 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -1.146 -2.907 -6.962 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -1.136 -2.981 -9.301 1.00 0.00 H new ATOM 0 HD3 ARG A 55 0.227 -4.081 -9.370 1.00 0.00 H new ATOM 0 HE ARG A 55 -2.095 -5.316 -8.122 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -0.593 -4.442 -11.193 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -1.432 -5.707 -12.096 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -3.168 -6.940 -9.287 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -2.884 -7.116 -11.022 1.00 0.00 H new ATOM 870 N GLU A 56 -0.547 -2.615 -4.552 1.00 0.00 N ATOM 871 CA GLU A 56 -1.522 -1.934 -3.706 1.00 0.00 C ATOM 872 C GLU A 56 -0.832 -1.219 -2.549 1.00 0.00 C ATOM 873 O GLU A 56 -1.059 -0.030 -2.316 1.00 0.00 O ATOM 874 CB GLU A 56 -2.547 -2.934 -3.164 1.00 0.00 C ATOM 875 CG GLU A 56 -3.559 -3.389 -4.200 1.00 0.00 C ATOM 876 CD GLU A 56 -4.177 -2.233 -4.960 1.00 0.00 C ATOM 877 OE1 GLU A 56 -4.381 -1.162 -4.350 1.00 0.00 O ATOM 878 OE2 GLU A 56 -4.458 -2.397 -6.167 1.00 0.00 O ATOM 0 H GLU A 56 -0.812 -3.562 -4.824 1.00 0.00 H new ATOM 0 HA GLU A 56 -2.037 -1.191 -4.315 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -2.021 -3.806 -2.775 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -3.076 -2.481 -2.326 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -3.073 -4.064 -4.905 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -4.348 -3.957 -3.707 1.00 0.00 H new ATOM 885 N ILE A 57 0.012 -1.949 -1.828 1.00 0.00 N ATOM 886 CA ILE A 57 0.736 -1.385 -0.695 1.00 0.00 C ATOM 887 C ILE A 57 1.822 -0.422 -1.162 1.00 0.00 C ATOM 888 O ILE A 57 1.876 0.729 -0.725 1.00 0.00 O ATOM 889 CB ILE A 57 1.379 -2.486 0.168 1.00 0.00 C ATOM 890 CG1 ILE A 57 0.306 -3.436 0.705 1.00 0.00 C ATOM 891 CG2 ILE A 57 2.169 -1.868 1.313 1.00 0.00 C ATOM 892 CD1 ILE A 57 0.863 -4.740 1.230 1.00 0.00 C ATOM 0 H ILE A 57 0.212 -2.933 -2.008 1.00 0.00 H new ATOM 0 HA ILE A 57 0.007 -0.843 -0.093 1.00 0.00 H new ATOM 0 HB ILE A 57 2.066 -3.059 -0.454 1.00 0.00 H new ATOM 0 HG12 ILE A 57 -0.243 -2.937 1.503 1.00 0.00 H new ATOM 0 HG13 ILE A 57 -0.410 -3.649 -0.089 1.00 0.00 H new ATOM 0 HG21 ILE A 57 2.618 -2.659 1.914 1.00 0.00 H new ATOM 0 HG22 ILE A 57 2.955 -1.229 0.910 1.00 0.00 H new ATOM 0 HG23 ILE A 57 1.501 -1.273 1.936 1.00 0.00 H new ATOM 0 HD11 ILE A 57 0.047 -5.364 1.594 1.00 0.00 H new ATOM 0 HD12 ILE A 57 1.388 -5.260 0.429 1.00 0.00 H new ATOM 0 HD13 ILE A 57 1.557 -4.537 2.046 1.00 0.00 H new ATOM 904 N ASP A 58 2.684 -0.897 -2.055 1.00 0.00 N ATOM 905 CA ASP A 58 3.766 -0.077 -2.584 1.00 0.00 C ATOM 906 C ASP A 58 3.324 1.375 -2.738 1.00 0.00 C ATOM 907 O ASP A 58 4.079 2.299 -2.440 1.00 0.00 O ATOM 908 CB ASP A 58 4.238 -0.627 -3.932 1.00 0.00 C ATOM 909 CG ASP A 58 5.610 -0.111 -4.318 1.00 0.00 C ATOM 910 OD1 ASP A 58 6.604 -0.545 -3.699 1.00 0.00 O ATOM 911 OD2 ASP A 58 5.691 0.729 -5.240 1.00 0.00 O ATOM 0 H ASP A 58 2.654 -1.846 -2.427 1.00 0.00 H new ATOM 0 HA ASP A 58 4.594 -0.111 -1.876 1.00 0.00 H new ATOM 0 HB2 ASP A 58 4.261 -1.716 -3.889 1.00 0.00 H new ATOM 0 HB3 ASP A 58 3.519 -0.354 -4.705 1.00 0.00 H new ATOM 916 N SER A 59 2.097 1.566 -3.209 1.00 0.00 N ATOM 917 CA SER A 59 1.554 2.905 -3.409 1.00 0.00 C ATOM 918 C SER A 59 1.444 3.650 -2.082 1.00 0.00 C ATOM 919 O SER A 59 1.940 4.767 -1.941 1.00 0.00 O ATOM 920 CB SER A 59 0.182 2.828 -4.080 1.00 0.00 C ATOM 921 OG SER A 59 0.307 2.757 -5.489 1.00 0.00 O ATOM 0 H SER A 59 1.459 0.811 -3.460 1.00 0.00 H new ATOM 0 HA SER A 59 2.236 3.454 -4.058 1.00 0.00 H new ATOM 0 HB2 SER A 59 -0.356 1.953 -3.715 1.00 0.00 H new ATOM 0 HB3 SER A 59 -0.409 3.702 -3.808 1.00 0.00 H new ATOM 0 HG SER A 59 -0.584 2.707 -5.894 1.00 0.00 H new ATOM 927 N TRP A 60 0.789 3.022 -1.112 1.00 0.00 N ATOM 928 CA TRP A 60 0.611 3.624 0.205 1.00 0.00 C ATOM 929 C TRP A 60 1.951 4.057 0.789 1.00 0.00 C ATOM 930 O TRP A 60 2.143 5.226 1.126 1.00 0.00 O ATOM 931 CB TRP A 60 -0.076 2.638 1.150 1.00 0.00 C ATOM 932 CG TRP A 60 -0.533 3.267 2.433 1.00 0.00 C ATOM 933 CD1 TRP A 60 -1.678 3.987 2.629 1.00 0.00 C ATOM 934 CD2 TRP A 60 0.143 3.231 3.694 1.00 0.00 C ATOM 935 NE1 TRP A 60 -1.752 4.401 3.937 1.00 0.00 N ATOM 936 CE2 TRP A 60 -0.648 3.950 4.611 1.00 0.00 C ATOM 937 CE3 TRP A 60 1.339 2.661 4.138 1.00 0.00 C ATOM 938 CZ2 TRP A 60 -0.280 4.114 5.944 1.00 0.00 C ATOM 939 CZ3 TRP A 60 1.703 2.824 5.461 1.00 0.00 C ATOM 940 CH2 TRP A 60 0.897 3.545 6.351 1.00 0.00 C ATOM 0 H TRP A 60 0.372 2.096 -1.212 1.00 0.00 H new ATOM 0 HA TRP A 60 -0.018 4.507 0.093 1.00 0.00 H new ATOM 0 HB2 TRP A 60 -0.935 2.198 0.643 1.00 0.00 H new ATOM 0 HB3 TRP A 60 0.612 1.824 1.377 1.00 0.00 H new ATOM 0 HD1 TRP A 60 -2.415 4.199 1.869 1.00 0.00 H new ATOM 0 HE1 TRP A 60 -2.507 4.955 4.341 1.00 0.00 H new ATOM 0 HE3 TRP A 60 1.967 2.103 3.460 1.00 0.00 H new ATOM 0 HZ2 TRP A 60 -0.900 4.670 6.632 1.00 0.00 H new ATOM 0 HZ3 TRP A 60 2.625 2.388 5.815 1.00 0.00 H new ATOM 0 HH2 TRP A 60 1.210 3.654 7.379 1.00 0.00 H new ATOM 951 N PHE A 61 2.876 3.111 0.907 1.00 0.00 N ATOM 952 CA PHE A 61 4.198 3.397 1.452 1.00 0.00 C ATOM 953 C PHE A 61 4.870 4.531 0.684 1.00 0.00 C ATOM 954 O PHE A 61 5.228 5.558 1.260 1.00 0.00 O ATOM 955 CB PHE A 61 5.075 2.142 1.402 1.00 0.00 C ATOM 956 CG PHE A 61 4.799 1.173 2.515 1.00 0.00 C ATOM 957 CD1 PHE A 61 3.559 0.564 2.630 1.00 0.00 C ATOM 958 CD2 PHE A 61 5.776 0.872 3.449 1.00 0.00 C ATOM 959 CE1 PHE A 61 3.301 -0.329 3.652 1.00 0.00 C ATOM 960 CE2 PHE A 61 5.525 -0.020 4.473 1.00 0.00 C ATOM 961 CZ PHE A 61 4.286 -0.621 4.576 1.00 0.00 C ATOM 0 H PHE A 61 2.735 2.139 0.632 1.00 0.00 H new ATOM 0 HA PHE A 61 4.077 3.707 2.490 1.00 0.00 H new ATOM 0 HB2 PHE A 61 4.922 1.639 0.447 1.00 0.00 H new ATOM 0 HB3 PHE A 61 6.123 2.439 1.441 1.00 0.00 H new ATOM 0 HD1 PHE A 61 2.785 0.790 1.912 1.00 0.00 H new ATOM 0 HD2 PHE A 61 6.746 1.341 3.376 1.00 0.00 H new ATOM 0 HE1 PHE A 61 2.331 -0.798 3.729 1.00 0.00 H new ATOM 0 HE2 PHE A 61 6.297 -0.247 5.193 1.00 0.00 H new ATOM 0 HZ PHE A 61 4.087 -1.318 5.377 1.00 0.00 H new ATOM 971 N SER A 62 5.036 4.337 -0.621 1.00 0.00 N ATOM 972 CA SER A 62 5.669 5.342 -1.468 1.00 0.00 C ATOM 973 C SER A 62 5.227 6.747 -1.068 1.00 0.00 C ATOM 974 O SER A 62 6.042 7.664 -0.986 1.00 0.00 O ATOM 975 CB SER A 62 5.327 5.088 -2.938 1.00 0.00 C ATOM 976 OG SER A 62 6.298 5.666 -3.793 1.00 0.00 O ATOM 0 H SER A 62 4.741 3.494 -1.114 1.00 0.00 H new ATOM 0 HA SER A 62 6.748 5.267 -1.334 1.00 0.00 H new ATOM 0 HB2 SER A 62 5.269 4.015 -3.121 1.00 0.00 H new ATOM 0 HB3 SER A 62 4.345 5.504 -3.164 1.00 0.00 H new ATOM 0 HG SER A 62 6.059 5.489 -4.727 1.00 0.00 H new ATOM 982 N GLU A 63 3.930 6.904 -0.817 1.00 0.00 N ATOM 983 CA GLU A 63 3.380 8.195 -0.426 1.00 0.00 C ATOM 984 C GLU A 63 3.739 8.525 1.021 1.00 0.00 C ATOM 985 O GLU A 63 4.138 9.647 1.333 1.00 0.00 O ATOM 986 CB GLU A 63 1.861 8.202 -0.598 1.00 0.00 C ATOM 987 CG GLU A 63 1.406 8.656 -1.977 1.00 0.00 C ATOM 988 CD GLU A 63 0.047 9.327 -1.951 1.00 0.00 C ATOM 989 OE1 GLU A 63 -0.972 8.604 -1.974 1.00 0.00 O ATOM 990 OE2 GLU A 63 0.002 10.574 -1.910 1.00 0.00 O ATOM 0 H GLU A 63 3.242 6.153 -0.878 1.00 0.00 H new ATOM 0 HA GLU A 63 3.815 8.956 -1.074 1.00 0.00 H new ATOM 0 HB2 GLU A 63 1.478 7.199 -0.410 1.00 0.00 H new ATOM 0 HB3 GLU A 63 1.422 8.857 0.154 1.00 0.00 H new ATOM 0 HG2 GLU A 63 2.141 9.348 -2.388 1.00 0.00 H new ATOM 0 HG3 GLU A 63 1.369 7.795 -2.645 1.00 0.00 H new ATOM 997 N ARG A 64 3.596 7.538 1.899 1.00 0.00 N ATOM 998 CA ARG A 64 3.902 7.722 3.312 1.00 0.00 C ATOM 999 C ARG A 64 5.221 8.469 3.489 1.00 0.00 C ATOM 1000 O ARG A 64 5.256 9.560 4.057 1.00 0.00 O ATOM 1001 CB ARG A 64 3.972 6.369 4.021 1.00 0.00 C ATOM 1002 CG ARG A 64 3.660 6.442 5.507 1.00 0.00 C ATOM 1003 CD ARG A 64 2.219 6.857 5.755 1.00 0.00 C ATOM 1004 NE ARG A 64 1.865 6.790 7.170 1.00 0.00 N ATOM 1005 CZ ARG A 64 2.202 7.722 8.056 1.00 0.00 C ATOM 1006 NH1 ARG A 64 2.895 8.785 7.673 1.00 0.00 N ATOM 1007 NH2 ARG A 64 1.843 7.590 9.326 1.00 0.00 N ATOM 0 H ARG A 64 3.270 6.602 1.656 1.00 0.00 H new ATOM 0 HA ARG A 64 3.104 8.317 3.756 1.00 0.00 H new ATOM 0 HB2 ARG A 64 3.272 5.682 3.545 1.00 0.00 H new ATOM 0 HB3 ARG A 64 4.969 5.950 3.888 1.00 0.00 H new ATOM 0 HG2 ARG A 64 3.844 5.471 5.966 1.00 0.00 H new ATOM 0 HG3 ARG A 64 4.332 7.154 5.986 1.00 0.00 H new ATOM 0 HD2 ARG A 64 2.067 7.873 5.391 1.00 0.00 H new ATOM 0 HD3 ARG A 64 1.552 6.211 5.184 1.00 0.00 H new ATOM 0 HE ARG A 64 1.330 5.985 7.496 1.00 0.00 H new ATOM 0 HH11 ARG A 64 3.171 8.889 6.697 1.00 0.00 H new ATOM 0 HH12 ARG A 64 3.152 9.499 8.355 1.00 0.00 H new ATOM 0 HH21 ARG A 64 1.308 6.773 9.623 1.00 0.00 H new ATOM 0 HH22 ARG A 64 2.101 8.305 10.006 1.00 0.00 H new ATOM 1021 N ARG A 65 6.304 7.874 2.999 1.00 0.00 N ATOM 1022 CA ARG A 65 7.624 8.481 3.106 1.00 0.00 C ATOM 1023 C ARG A 65 7.609 9.909 2.568 1.00 0.00 C ATOM 1024 O ARG A 65 8.209 10.811 3.154 1.00 0.00 O ATOM 1025 CB ARG A 65 8.656 7.648 2.342 1.00 0.00 C ATOM 1026 CG ARG A 65 9.059 6.371 3.060 1.00 0.00 C ATOM 1027 CD ARG A 65 10.078 5.578 2.256 1.00 0.00 C ATOM 1028 NE ARG A 65 9.454 4.842 1.160 1.00 0.00 N ATOM 1029 CZ ARG A 65 8.829 3.679 1.316 1.00 0.00 C ATOM 1030 NH1 ARG A 65 8.746 3.124 2.516 1.00 0.00 N ATOM 1031 NH2 ARG A 65 8.288 3.070 0.269 1.00 0.00 N ATOM 0 H ARG A 65 6.292 6.972 2.524 1.00 0.00 H new ATOM 0 HA ARG A 65 7.899 8.510 4.160 1.00 0.00 H new ATOM 0 HB2 ARG A 65 8.251 7.392 1.363 1.00 0.00 H new ATOM 0 HB3 ARG A 65 9.545 8.255 2.171 1.00 0.00 H new ATOM 0 HG2 ARG A 65 9.476 6.617 4.036 1.00 0.00 H new ATOM 0 HG3 ARG A 65 8.176 5.757 3.237 1.00 0.00 H new ATOM 0 HD2 ARG A 65 10.831 6.256 1.855 1.00 0.00 H new ATOM 0 HD3 ARG A 65 10.595 4.880 2.914 1.00 0.00 H new ATOM 0 HE ARG A 65 9.500 5.242 0.223 1.00 0.00 H new ATOM 0 HH11 ARG A 65 9.162 3.589 3.323 1.00 0.00 H new ATOM 0 HH12 ARG A 65 8.266 2.232 2.633 1.00 0.00 H new ATOM 0 HH21 ARG A 65 8.351 3.494 -0.657 1.00 0.00 H new ATOM 0 HH22 ARG A 65 7.809 2.178 0.389 1.00 0.00 H new