USER MOD reduce.3.24.130724 H: found=0, std=0, add=258, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 259 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 19 LYS NZ :NH3+ -147:sc= 0.665 (180deg=-1.05!) USER MOD Single : A 20 ASN : amide:sc= -0.164 K(o=-0.16,f=-2.6!) USER MOD Single : A 22 MET CE :methyl 172:sc= 0 (180deg=-0.12) USER MOD Single : A 24 GLN :FLIP amide:sc=-0.00138 F(o=-0.68,f=-0.0014) USER MOD Single : A 31 GLN : amide:sc= -2.43 K(o=-2.4,f=-4.2!) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 SER OG : rot -2:sc= -0.92 USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=-0.31) USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 264 N LYS A 19 3.119 7.365 1.729 1.00 0.00 N ATOM 265 CA LYS A 19 2.861 5.933 1.819 1.00 0.00 C ATOM 266 C LYS A 19 3.725 5.162 0.825 1.00 0.00 C ATOM 267 O LYS A 19 4.323 4.143 1.169 1.00 0.00 O ATOM 268 CB LYS A 19 1.382 5.642 1.557 1.00 0.00 C ATOM 269 CG LYS A 19 0.868 6.228 0.253 1.00 0.00 C ATOM 270 CD LYS A 19 -0.574 5.827 -0.008 1.00 0.00 C ATOM 271 CE LYS A 19 -1.542 6.653 0.825 1.00 0.00 C ATOM 272 NZ LYS A 19 -1.668 6.126 2.212 1.00 0.00 N ATOM 0 HA LYS A 19 3.116 5.606 2.827 1.00 0.00 H new ATOM 0 HB2 LYS A 19 1.229 4.563 1.546 1.00 0.00 H new ATOM 0 HB3 LYS A 19 0.791 6.039 2.382 1.00 0.00 H new ATOM 0 HG2 LYS A 19 0.944 7.315 0.286 1.00 0.00 H new ATOM 0 HG3 LYS A 19 1.496 5.890 -0.571 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -0.802 5.955 -1.066 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -0.706 4.770 0.221 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -1.201 7.688 0.859 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -2.522 6.656 0.347 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -2.636 6.286 2.558 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -1.463 5.106 2.216 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -0.993 6.617 2.833 1.00 0.00 H new ATOM 286 N ASN A 20 3.786 5.656 -0.407 1.00 0.00 N ATOM 287 CA ASN A 20 4.578 5.013 -1.450 1.00 0.00 C ATOM 288 C ASN A 20 6.042 4.908 -1.034 1.00 0.00 C ATOM 289 O ASN A 20 6.616 3.819 -1.016 1.00 0.00 O ATOM 290 CB ASN A 20 4.463 5.794 -2.760 1.00 0.00 C ATOM 291 CG ASN A 20 3.308 5.317 -3.619 1.00 0.00 C ATOM 292 OD1 ASN A 20 2.710 4.275 -3.351 1.00 0.00 O ATOM 293 ND2 ASN A 20 2.988 6.080 -4.658 1.00 0.00 N ATOM 0 H ASN A 20 3.297 6.499 -0.708 1.00 0.00 H new ATOM 0 HA ASN A 20 4.188 4.006 -1.600 1.00 0.00 H new ATOM 0 HB2 ASN A 20 4.334 6.853 -2.538 1.00 0.00 H new ATOM 0 HB3 ASN A 20 5.393 5.697 -3.320 1.00 0.00 H new ATOM 0 HD21 ASN A 20 2.219 5.810 -5.271 1.00 0.00 H new ATOM 0 HD22 ASN A 20 3.511 6.936 -4.843 1.00 0.00 H new ATOM 300 N ARG A 21 6.640 6.047 -0.700 1.00 0.00 N ATOM 301 CA ARG A 21 8.037 6.083 -0.284 1.00 0.00 C ATOM 302 C ARG A 21 8.338 4.965 0.710 1.00 0.00 C ATOM 303 O ARG A 21 9.356 4.282 0.603 1.00 0.00 O ATOM 304 CB ARG A 21 8.371 7.439 0.340 1.00 0.00 C ATOM 305 CG ARG A 21 9.752 7.495 0.971 1.00 0.00 C ATOM 306 CD ARG A 21 9.822 8.549 2.065 1.00 0.00 C ATOM 307 NE ARG A 21 11.170 8.682 2.612 1.00 0.00 N ATOM 308 CZ ARG A 21 11.555 9.694 3.380 1.00 0.00 C ATOM 309 NH1 ARG A 21 10.699 10.657 3.692 1.00 0.00 N ATOM 310 NH2 ARG A 21 12.799 9.745 3.840 1.00 0.00 N ATOM 0 H ARG A 21 6.179 6.957 -0.709 1.00 0.00 H new ATOM 0 HA ARG A 21 8.657 5.935 -1.168 1.00 0.00 H new ATOM 0 HB2 ARG A 21 8.300 8.210 -0.427 1.00 0.00 H new ATOM 0 HB3 ARG A 21 7.624 7.674 1.099 1.00 0.00 H new ATOM 0 HG2 ARG A 21 10.003 6.519 1.388 1.00 0.00 H new ATOM 0 HG3 ARG A 21 10.495 7.715 0.204 1.00 0.00 H new ATOM 0 HD2 ARG A 21 9.497 9.509 1.664 1.00 0.00 H new ATOM 0 HD3 ARG A 21 9.130 8.287 2.866 1.00 0.00 H new ATOM 0 HE ARG A 21 11.853 7.957 2.392 1.00 0.00 H new ATOM 0 HH11 ARG A 21 9.742 10.622 3.342 1.00 0.00 H new ATOM 0 HH12 ARG A 21 10.998 11.433 4.282 1.00 0.00 H new ATOM 0 HH21 ARG A 21 13.461 9.006 3.603 1.00 0.00 H new ATOM 0 HH22 ARG A 21 13.093 10.523 4.430 1.00 0.00 H new ATOM 324 N MET A 22 7.445 4.785 1.678 1.00 0.00 N ATOM 325 CA MET A 22 7.614 3.750 2.691 1.00 0.00 C ATOM 326 C MET A 22 7.739 2.374 2.047 1.00 0.00 C ATOM 327 O MET A 22 8.740 1.679 2.230 1.00 0.00 O ATOM 328 CB MET A 22 6.437 3.764 3.668 1.00 0.00 C ATOM 329 CG MET A 22 6.353 5.033 4.500 1.00 0.00 C ATOM 330 SD MET A 22 4.698 5.327 5.154 1.00 0.00 S ATOM 331 CE MET A 22 4.433 3.825 6.093 1.00 0.00 C ATOM 0 H MET A 22 6.597 5.342 1.782 1.00 0.00 H new ATOM 0 HA MET A 22 8.533 3.960 3.238 1.00 0.00 H new ATOM 0 HB2 MET A 22 5.509 3.644 3.108 1.00 0.00 H new ATOM 0 HB3 MET A 22 6.519 2.906 4.336 1.00 0.00 H new ATOM 0 HG2 MET A 22 7.060 4.968 5.327 1.00 0.00 H new ATOM 0 HG3 MET A 22 6.654 5.884 3.889 1.00 0.00 H new ATOM 0 HE1 MET A 22 3.514 3.915 6.672 1.00 0.00 H new ATOM 0 HE2 MET A 22 4.350 2.979 5.411 1.00 0.00 H new ATOM 0 HE3 MET A 22 5.273 3.665 6.768 1.00 0.00 H new ATOM 341 N LEU A 23 6.718 1.984 1.292 1.00 0.00 N ATOM 342 CA LEU A 23 6.713 0.689 0.619 1.00 0.00 C ATOM 343 C LEU A 23 8.118 0.307 0.164 1.00 0.00 C ATOM 344 O LEU A 23 8.576 -0.809 0.405 1.00 0.00 O ATOM 345 CB LEU A 23 5.766 0.719 -0.581 1.00 0.00 C ATOM 346 CG LEU A 23 4.275 0.602 -0.263 1.00 0.00 C ATOM 347 CD1 LEU A 23 3.441 0.866 -1.507 1.00 0.00 C ATOM 348 CD2 LEU A 23 3.958 -0.770 0.312 1.00 0.00 C ATOM 0 H LEU A 23 5.882 2.546 1.130 1.00 0.00 H new ATOM 0 HA LEU A 23 6.365 -0.061 1.329 1.00 0.00 H new ATOM 0 HB2 LEU A 23 5.929 1.650 -1.124 1.00 0.00 H new ATOM 0 HB3 LEU A 23 6.038 -0.094 -1.254 1.00 0.00 H new ATOM 0 HG LEU A 23 4.023 1.354 0.485 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.383 0.778 -1.261 1.00 0.00 H new ATOM 0 HD12 LEU A 23 3.646 1.871 -1.876 1.00 0.00 H new ATOM 0 HD13 LEU A 23 3.696 0.138 -2.277 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.892 -0.835 0.532 1.00 0.00 H new ATOM 0 HD22 LEU A 23 4.226 -1.539 -0.412 1.00 0.00 H new ATOM 0 HD23 LEU A 23 4.528 -0.921 1.229 1.00 0.00 H new ATOM 360 N GLN A 24 8.796 1.242 -0.493 1.00 0.00 N ATOM 361 CA GLN A 24 10.149 1.003 -0.981 1.00 0.00 C ATOM 362 C GLN A 24 11.059 0.532 0.149 1.00 0.00 C ATOM 363 O GLN A 24 11.703 -0.512 0.045 1.00 0.00 O ATOM 364 CB GLN A 24 10.718 2.274 -1.614 1.00 0.00 C ATOM 365 CG GLN A 24 9.942 2.748 -2.832 1.00 0.00 C ATOM 366 CD GLN A 24 10.363 2.039 -4.104 1.00 0.00 C ATOM 367 OE1 GLN A 24 9.975 0.776 -4.235 1.00 0.00 O flip ATOM 368 NE2 GLN A 24 11.030 2.620 -4.960 1.00 0.00 N flip ATOM 0 H GLN A 24 8.431 2.172 -0.700 1.00 0.00 H new ATOM 0 HA GLN A 24 10.103 0.219 -1.737 1.00 0.00 H new ATOM 0 HB2 GLN A 24 10.727 3.069 -0.868 1.00 0.00 H new ATOM 0 HB3 GLN A 24 11.754 2.094 -1.901 1.00 0.00 H new ATOM 0 HG2 GLN A 24 8.877 2.586 -2.665 1.00 0.00 H new ATOM 0 HG3 GLN A 24 10.085 3.822 -2.954 1.00 0.00 H new ATOM 0 HE21 GLN A 24 11.307 3.592 -4.818 1.00 0.00 H new ATOM 0 HE22 GLN A 24 11.306 2.130 -5.811 1.00 0.00 H new ATOM 377 N GLU A 25 11.108 1.309 1.226 1.00 0.00 N ATOM 378 CA GLU A 25 11.941 0.970 2.374 1.00 0.00 C ATOM 379 C GLU A 25 11.468 -0.326 3.026 1.00 0.00 C ATOM 380 O GLU A 25 12.273 -1.112 3.526 1.00 0.00 O ATOM 381 CB GLU A 25 11.921 2.106 3.399 1.00 0.00 C ATOM 382 CG GLU A 25 12.901 3.225 3.087 1.00 0.00 C ATOM 383 CD GLU A 25 14.314 2.904 3.532 1.00 0.00 C ATOM 384 OE1 GLU A 25 14.471 2.242 4.579 1.00 0.00 O ATOM 385 OE2 GLU A 25 15.264 3.314 2.831 1.00 0.00 O ATOM 0 H GLU A 25 10.581 2.177 1.328 1.00 0.00 H new ATOM 0 HA GLU A 25 12.962 0.827 2.020 1.00 0.00 H new ATOM 0 HB2 GLU A 25 10.914 2.520 3.450 1.00 0.00 H new ATOM 0 HB3 GLU A 25 12.149 1.699 4.384 1.00 0.00 H new ATOM 0 HG2 GLU A 25 12.897 3.418 2.014 1.00 0.00 H new ATOM 0 HG3 GLU A 25 12.569 4.141 3.577 1.00 0.00 H new ATOM 392 N ASP A 26 10.157 -0.541 3.017 1.00 0.00 N ATOM 393 CA ASP A 26 9.576 -1.742 3.607 1.00 0.00 C ATOM 394 C ASP A 26 9.081 -2.695 2.523 1.00 0.00 C ATOM 395 O ASP A 26 7.894 -2.744 2.200 1.00 0.00 O ATOM 396 CB ASP A 26 8.423 -1.370 4.541 1.00 0.00 C ATOM 397 CG ASP A 26 8.903 -0.709 5.818 1.00 0.00 C ATOM 398 OD1 ASP A 26 9.597 0.325 5.725 1.00 0.00 O ATOM 399 OD2 ASP A 26 8.586 -1.225 6.910 1.00 0.00 O ATOM 0 H ASP A 26 9.477 0.100 2.608 1.00 0.00 H new ATOM 0 HA ASP A 26 10.352 -2.246 4.183 1.00 0.00 H new ATOM 0 HB2 ASP A 26 7.741 -0.697 4.021 1.00 0.00 H new ATOM 0 HB3 ASP A 26 7.857 -2.268 4.790 1.00 0.00 H new ATOM 404 N PRO A 27 10.012 -3.470 1.947 1.00 0.00 N ATOM 405 CA PRO A 27 9.694 -4.435 0.890 1.00 0.00 C ATOM 406 C PRO A 27 8.889 -5.620 1.411 1.00 0.00 C ATOM 407 O PRO A 27 8.505 -6.507 0.647 1.00 0.00 O ATOM 408 CB PRO A 27 11.071 -4.896 0.405 1.00 0.00 C ATOM 409 CG PRO A 27 11.975 -4.677 1.568 1.00 0.00 C ATOM 410 CD PRO A 27 11.446 -3.464 2.282 1.00 0.00 C ATOM 0 HA PRO A 27 9.077 -3.994 0.107 1.00 0.00 H new ATOM 0 HB2 PRO A 27 11.055 -5.945 0.108 1.00 0.00 H new ATOM 0 HB3 PRO A 27 11.397 -4.323 -0.463 1.00 0.00 H new ATOM 0 HG2 PRO A 27 11.981 -5.546 2.226 1.00 0.00 H new ATOM 0 HG3 PRO A 27 13.002 -4.519 1.239 1.00 0.00 H new ATOM 0 HD2 PRO A 27 11.608 -3.529 3.358 1.00 0.00 H new ATOM 0 HD3 PRO A 27 11.935 -2.552 1.940 1.00 0.00 H new ATOM 418 N VAL A 28 8.635 -5.630 2.715 1.00 0.00 N ATOM 419 CA VAL A 28 7.874 -6.707 3.338 1.00 0.00 C ATOM 420 C VAL A 28 6.403 -6.330 3.477 1.00 0.00 C ATOM 421 O VAL A 28 5.520 -7.182 3.371 1.00 0.00 O ATOM 422 CB VAL A 28 8.435 -7.060 4.728 1.00 0.00 C ATOM 423 CG1 VAL A 28 7.586 -8.135 5.389 1.00 0.00 C ATOM 424 CG2 VAL A 28 9.885 -7.508 4.618 1.00 0.00 C ATOM 0 H VAL A 28 8.945 -4.904 3.361 1.00 0.00 H new ATOM 0 HA VAL A 28 7.964 -7.576 2.687 1.00 0.00 H new ATOM 0 HB VAL A 28 8.400 -6.167 5.353 1.00 0.00 H new ATOM 0 HG11 VAL A 28 7.998 -8.372 6.370 1.00 0.00 H new ATOM 0 HG12 VAL A 28 6.564 -7.773 5.502 1.00 0.00 H new ATOM 0 HG13 VAL A 28 7.587 -9.032 4.769 1.00 0.00 H new ATOM 0 HG21 VAL A 28 10.266 -7.754 5.609 1.00 0.00 H new ATOM 0 HG22 VAL A 28 9.946 -8.388 3.977 1.00 0.00 H new ATOM 0 HG23 VAL A 28 10.483 -6.704 4.189 1.00 0.00 H new ATOM 434 N LEU A 29 6.146 -5.048 3.714 1.00 0.00 N ATOM 435 CA LEU A 29 4.781 -4.557 3.868 1.00 0.00 C ATOM 436 C LEU A 29 4.030 -4.612 2.541 1.00 0.00 C ATOM 437 O LEU A 29 2.862 -4.997 2.492 1.00 0.00 O ATOM 438 CB LEU A 29 4.791 -3.124 4.402 1.00 0.00 C ATOM 439 CG LEU A 29 3.428 -2.438 4.509 1.00 0.00 C ATOM 440 CD1 LEU A 29 2.789 -2.728 5.858 1.00 0.00 C ATOM 441 CD2 LEU A 29 3.568 -0.938 4.295 1.00 0.00 C ATOM 0 H LEU A 29 6.865 -4.330 3.804 1.00 0.00 H new ATOM 0 HA LEU A 29 4.268 -5.201 4.582 1.00 0.00 H new ATOM 0 HB2 LEU A 29 5.251 -3.129 5.390 1.00 0.00 H new ATOM 0 HB3 LEU A 29 5.429 -2.521 3.756 1.00 0.00 H new ATOM 0 HG LEU A 29 2.779 -2.837 3.729 1.00 0.00 H new ATOM 0 HD11 LEU A 29 1.820 -2.232 5.916 1.00 0.00 H new ATOM 0 HD12 LEU A 29 2.653 -3.803 5.973 1.00 0.00 H new ATOM 0 HD13 LEU A 29 3.435 -2.357 6.654 1.00 0.00 H new ATOM 0 HD21 LEU A 29 2.589 -0.466 4.375 1.00 0.00 H new ATOM 0 HD22 LEU A 29 4.233 -0.523 5.052 1.00 0.00 H new ATOM 0 HD23 LEU A 29 3.982 -0.749 3.305 1.00 0.00 H new ATOM 453 N PHE A 30 4.710 -4.228 1.466 1.00 0.00 N ATOM 454 CA PHE A 30 4.108 -4.235 0.138 1.00 0.00 C ATOM 455 C PHE A 30 3.331 -5.526 -0.100 1.00 0.00 C ATOM 456 O PHE A 30 2.153 -5.496 -0.455 1.00 0.00 O ATOM 457 CB PHE A 30 5.187 -4.071 -0.935 1.00 0.00 C ATOM 458 CG PHE A 30 4.680 -3.446 -2.204 1.00 0.00 C ATOM 459 CD1 PHE A 30 3.572 -3.966 -2.853 1.00 0.00 C ATOM 460 CD2 PHE A 30 5.312 -2.339 -2.746 1.00 0.00 C ATOM 461 CE1 PHE A 30 3.105 -3.394 -4.021 1.00 0.00 C ATOM 462 CE2 PHE A 30 4.848 -1.762 -3.914 1.00 0.00 C ATOM 463 CZ PHE A 30 3.743 -2.290 -4.551 1.00 0.00 C ATOM 0 H PHE A 30 5.678 -3.908 1.488 1.00 0.00 H new ATOM 0 HA PHE A 30 3.414 -3.397 0.077 1.00 0.00 H new ATOM 0 HB2 PHE A 30 5.995 -3.459 -0.535 1.00 0.00 H new ATOM 0 HB3 PHE A 30 5.611 -5.048 -1.165 1.00 0.00 H new ATOM 0 HD1 PHE A 30 3.068 -4.828 -2.442 1.00 0.00 H new ATOM 0 HD2 PHE A 30 6.177 -1.922 -2.251 1.00 0.00 H new ATOM 0 HE1 PHE A 30 2.242 -3.810 -4.519 1.00 0.00 H new ATOM 0 HE2 PHE A 30 5.350 -0.899 -4.327 1.00 0.00 H new ATOM 0 HZ PHE A 30 3.378 -1.840 -5.463 1.00 0.00 H new ATOM 473 N GLN A 31 3.999 -6.658 0.098 1.00 0.00 N ATOM 474 CA GLN A 31 3.371 -7.959 -0.096 1.00 0.00 C ATOM 475 C GLN A 31 1.976 -7.988 0.519 1.00 0.00 C ATOM 476 O GLN A 31 1.017 -8.434 -0.112 1.00 0.00 O ATOM 477 CB GLN A 31 4.235 -9.062 0.517 1.00 0.00 C ATOM 478 CG GLN A 31 3.541 -10.413 0.582 1.00 0.00 C ATOM 479 CD GLN A 31 2.717 -10.706 -0.657 1.00 0.00 C ATOM 480 OE1 GLN A 31 1.532 -11.029 -0.566 1.00 0.00 O ATOM 481 NE2 GLN A 31 3.340 -10.593 -1.823 1.00 0.00 N ATOM 0 H GLN A 31 4.975 -6.700 0.393 1.00 0.00 H new ATOM 0 HA GLN A 31 3.278 -8.133 -1.168 1.00 0.00 H new ATOM 0 HB2 GLN A 31 5.151 -9.161 -0.066 1.00 0.00 H new ATOM 0 HB3 GLN A 31 4.529 -8.765 1.524 1.00 0.00 H new ATOM 0 HG2 GLN A 31 4.289 -11.196 0.710 1.00 0.00 H new ATOM 0 HG3 GLN A 31 2.895 -10.443 1.459 1.00 0.00 H new ATOM 0 HE21 GLN A 31 4.323 -10.323 -1.852 1.00 0.00 H new ATOM 0 HE22 GLN A 31 2.836 -10.776 -2.690 1.00 0.00 H new ATOM 490 N LEU A 32 1.870 -7.510 1.754 1.00 0.00 N ATOM 491 CA LEU A 32 0.591 -7.481 2.456 1.00 0.00 C ATOM 492 C LEU A 32 -0.425 -6.629 1.701 1.00 0.00 C ATOM 493 O LEU A 32 -1.580 -7.023 1.536 1.00 0.00 O ATOM 494 CB LEU A 32 0.777 -6.937 3.873 1.00 0.00 C ATOM 495 CG LEU A 32 1.131 -7.967 4.946 1.00 0.00 C ATOM 496 CD1 LEU A 32 0.016 -8.991 5.091 1.00 0.00 C ATOM 497 CD2 LEU A 32 2.448 -8.653 4.614 1.00 0.00 C ATOM 0 H LEU A 32 2.654 -7.137 2.290 1.00 0.00 H new ATOM 0 HA LEU A 32 0.212 -8.501 2.512 1.00 0.00 H new ATOM 0 HB2 LEU A 32 1.562 -6.181 3.850 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -0.142 -6.433 4.171 1.00 0.00 H new ATOM 0 HG LEU A 32 1.245 -7.447 5.897 1.00 0.00 H new ATOM 0 HD11 LEU A 32 0.285 -9.716 5.859 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -0.907 -8.486 5.376 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -0.131 -9.506 4.142 1.00 0.00 H new ATOM 0 HD21 LEU A 32 2.684 -9.383 5.389 1.00 0.00 H new ATOM 0 HD22 LEU A 32 2.362 -9.159 3.653 1.00 0.00 H new ATOM 0 HD23 LEU A 32 3.243 -7.909 4.562 1.00 0.00 H new ATOM 509 N TYR A 33 0.013 -5.462 1.243 1.00 0.00 N ATOM 510 CA TYR A 33 -0.858 -4.555 0.506 1.00 0.00 C ATOM 511 C TYR A 33 -1.459 -5.247 -0.714 1.00 0.00 C ATOM 512 O TYR A 33 -2.606 -4.996 -1.082 1.00 0.00 O ATOM 513 CB TYR A 33 -0.081 -3.311 0.069 1.00 0.00 C ATOM 514 CG TYR A 33 -0.808 -2.473 -0.958 1.00 0.00 C ATOM 515 CD1 TYR A 33 -0.660 -2.720 -2.317 1.00 0.00 C ATOM 516 CD2 TYR A 33 -1.645 -1.434 -0.569 1.00 0.00 C ATOM 517 CE1 TYR A 33 -1.322 -1.957 -3.258 1.00 0.00 C ATOM 518 CE2 TYR A 33 -2.312 -0.665 -1.504 1.00 0.00 C ATOM 519 CZ TYR A 33 -2.147 -0.930 -2.847 1.00 0.00 C ATOM 520 OH TYR A 33 -2.809 -0.168 -3.782 1.00 0.00 O ATOM 0 H TYR A 33 0.966 -5.122 1.369 1.00 0.00 H new ATOM 0 HA TYR A 33 -1.670 -4.255 1.168 1.00 0.00 H new ATOM 0 HB2 TYR A 33 0.128 -2.697 0.945 1.00 0.00 H new ATOM 0 HB3 TYR A 33 0.881 -3.619 -0.341 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -0.016 -3.523 -2.643 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -1.777 -1.224 0.482 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -1.195 -2.163 -4.311 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -2.959 0.139 -1.184 1.00 0.00 H new ATOM 0 HH TYR A 33 -3.349 0.512 -3.327 1.00 0.00 H new ATOM 530 N LYS A 34 -0.674 -6.120 -1.336 1.00 0.00 N ATOM 531 CA LYS A 34 -1.127 -6.852 -2.513 1.00 0.00 C ATOM 532 C LYS A 34 -2.069 -7.985 -2.121 1.00 0.00 C ATOM 533 O LYS A 34 -3.237 -7.998 -2.512 1.00 0.00 O ATOM 534 CB LYS A 34 0.072 -7.414 -3.281 1.00 0.00 C ATOM 535 CG LYS A 34 0.812 -6.372 -4.101 1.00 0.00 C ATOM 536 CD LYS A 34 2.262 -6.766 -4.325 1.00 0.00 C ATOM 537 CE LYS A 34 2.383 -7.896 -5.336 1.00 0.00 C ATOM 538 NZ LYS A 34 2.324 -7.395 -6.737 1.00 0.00 N ATOM 0 H LYS A 34 0.279 -6.338 -1.045 1.00 0.00 H new ATOM 0 HA LYS A 34 -1.670 -6.158 -3.155 1.00 0.00 H new ATOM 0 HB2 LYS A 34 0.766 -7.867 -2.573 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -0.272 -8.208 -3.943 1.00 0.00 H new ATOM 0 HG2 LYS A 34 0.316 -6.245 -5.063 1.00 0.00 H new ATOM 0 HG3 LYS A 34 0.770 -5.409 -3.591 1.00 0.00 H new ATOM 0 HD2 LYS A 34 2.825 -5.901 -4.675 1.00 0.00 H new ATOM 0 HD3 LYS A 34 2.707 -7.074 -3.379 1.00 0.00 H new ATOM 0 HE2 LYS A 34 3.323 -8.425 -5.179 1.00 0.00 H new ATOM 0 HE3 LYS A 34 1.581 -8.616 -5.174 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 2.410 -8.195 -7.396 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 1.417 -6.912 -6.895 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 3.104 -6.727 -6.900 1.00 0.00 H new ATOM 552 N ASP A 35 -1.556 -8.934 -1.345 1.00 0.00 N ATOM 553 CA ASP A 35 -2.353 -10.070 -0.897 1.00 0.00 C ATOM 554 C ASP A 35 -3.737 -9.617 -0.444 1.00 0.00 C ATOM 555 O ASP A 35 -4.684 -10.405 -0.424 1.00 0.00 O ATOM 556 CB ASP A 35 -1.642 -10.801 0.243 1.00 0.00 C ATOM 557 CG ASP A 35 -2.218 -12.180 0.494 1.00 0.00 C ATOM 558 OD1 ASP A 35 -2.323 -12.965 -0.472 1.00 0.00 O ATOM 559 OD2 ASP A 35 -2.562 -12.476 1.657 1.00 0.00 O ATOM 0 H ASP A 35 -0.591 -8.939 -1.013 1.00 0.00 H new ATOM 0 HA ASP A 35 -2.472 -10.754 -1.737 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -0.581 -10.891 0.008 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -1.717 -10.208 1.154 1.00 0.00 H new ATOM 564 N LEU A 36 -3.848 -8.345 -0.079 1.00 0.00 N ATOM 565 CA LEU A 36 -5.117 -7.787 0.376 1.00 0.00 C ATOM 566 C LEU A 36 -5.798 -7.003 -0.741 1.00 0.00 C ATOM 567 O LEU A 36 -6.933 -7.297 -1.117 1.00 0.00 O ATOM 568 CB LEU A 36 -4.893 -6.881 1.588 1.00 0.00 C ATOM 569 CG LEU A 36 -4.504 -7.584 2.889 1.00 0.00 C ATOM 570 CD1 LEU A 36 -4.122 -6.566 3.952 1.00 0.00 C ATOM 571 CD2 LEU A 36 -5.642 -8.467 3.379 1.00 0.00 C ATOM 0 H LEU A 36 -3.075 -7.680 -0.089 1.00 0.00 H new ATOM 0 HA LEU A 36 -5.767 -8.613 0.664 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -4.112 -6.162 1.340 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -5.806 -6.312 1.765 1.00 0.00 H new ATOM 0 HG LEU A 36 -3.638 -8.217 2.693 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -3.848 -7.085 4.871 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -3.275 -5.975 3.603 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -4.968 -5.907 4.146 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -5.347 -8.959 4.306 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -6.526 -7.855 3.558 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -5.869 -9.220 2.624 1.00 0.00 H new ATOM 583 N VAL A 37 -5.098 -6.004 -1.268 1.00 0.00 N ATOM 584 CA VAL A 37 -5.633 -5.179 -2.344 1.00 0.00 C ATOM 585 C VAL A 37 -5.658 -5.944 -3.663 1.00 0.00 C ATOM 586 O VAL A 37 -6.699 -6.055 -4.309 1.00 0.00 O ATOM 587 CB VAL A 37 -4.810 -3.890 -2.526 1.00 0.00 C ATOM 588 CG1 VAL A 37 -5.339 -3.080 -3.700 1.00 0.00 C ATOM 589 CG2 VAL A 37 -4.824 -3.064 -1.249 1.00 0.00 C ATOM 0 H VAL A 37 -4.158 -5.746 -0.967 1.00 0.00 H new ATOM 0 HA VAL A 37 -6.652 -4.913 -2.062 1.00 0.00 H new ATOM 0 HB VAL A 37 -3.778 -4.166 -2.741 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -4.745 -2.173 -3.813 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -5.272 -3.674 -4.612 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -6.380 -2.812 -3.518 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -4.238 -2.157 -1.396 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -5.851 -2.796 -1.000 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -4.394 -3.646 -0.434 1.00 0.00 H new ATOM 599 N VAL A 38 -4.503 -6.470 -4.057 1.00 0.00 N ATOM 600 CA VAL A 38 -4.391 -7.227 -5.298 1.00 0.00 C ATOM 601 C VAL A 38 -5.325 -8.432 -5.293 1.00 0.00 C ATOM 602 O VAL A 38 -5.676 -8.963 -6.347 1.00 0.00 O ATOM 603 CB VAL A 38 -2.948 -7.711 -5.533 1.00 0.00 C ATOM 604 CG1 VAL A 38 -2.920 -8.830 -6.563 1.00 0.00 C ATOM 605 CG2 VAL A 38 -2.062 -6.553 -5.967 1.00 0.00 C ATOM 0 H VAL A 38 -3.631 -6.386 -3.534 1.00 0.00 H new ATOM 0 HA VAL A 38 -4.676 -6.553 -6.106 1.00 0.00 H new ATOM 0 HB VAL A 38 -2.558 -8.105 -4.594 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -1.892 -9.159 -6.715 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -3.520 -9.668 -6.207 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -3.328 -8.467 -7.506 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -1.046 -6.913 -6.129 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -2.448 -6.127 -6.893 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -2.057 -5.788 -5.190 1.00 0.00 H new ATOM 615 N SER A 39 -5.725 -8.859 -4.100 1.00 0.00 N ATOM 616 CA SER A 39 -6.616 -10.004 -3.957 1.00 0.00 C ATOM 617 C SER A 39 -8.069 -9.592 -4.170 1.00 0.00 C ATOM 618 O SER A 39 -8.960 -10.437 -4.251 1.00 0.00 O ATOM 619 CB SER A 39 -6.452 -10.636 -2.573 1.00 0.00 C ATOM 620 OG SER A 39 -6.741 -9.701 -1.548 1.00 0.00 O ATOM 0 H SER A 39 -5.446 -8.429 -3.218 1.00 0.00 H new ATOM 0 HA SER A 39 -6.349 -10.737 -4.718 1.00 0.00 H new ATOM 0 HB2 SER A 39 -7.115 -11.497 -2.482 1.00 0.00 H new ATOM 0 HB3 SER A 39 -5.433 -11.005 -2.457 1.00 0.00 H new ATOM 0 HG SER A 39 -6.950 -8.831 -1.948 1.00 0.00 H new ATOM 626 N GLN A 40 -8.300 -8.286 -4.261 1.00 0.00 N ATOM 627 CA GLN A 40 -9.645 -7.760 -4.464 1.00 0.00 C ATOM 628 C GLN A 40 -10.507 -7.975 -3.225 1.00 0.00 C ATOM 629 O GLN A 40 -11.719 -8.165 -3.324 1.00 0.00 O ATOM 630 CB GLN A 40 -10.297 -8.427 -5.676 1.00 0.00 C ATOM 631 CG GLN A 40 -9.417 -8.432 -6.916 1.00 0.00 C ATOM 632 CD GLN A 40 -9.610 -7.197 -7.774 1.00 0.00 C ATOM 633 OE1 GLN A 40 -9.345 -6.076 -7.338 1.00 0.00 O ATOM 634 NE2 GLN A 40 -10.076 -7.396 -9.001 1.00 0.00 N ATOM 0 H GLN A 40 -7.573 -7.573 -4.197 1.00 0.00 H new ATOM 0 HA GLN A 40 -9.566 -6.688 -4.646 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -10.555 -9.455 -5.420 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -11.230 -7.912 -5.905 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -8.372 -8.501 -6.615 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -9.637 -9.320 -7.509 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -10.282 -8.342 -9.321 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -10.228 -6.603 -9.624 1.00 0.00 H new ATOM 643 N VAL A 41 -9.873 -7.945 -2.057 1.00 0.00 N ATOM 644 CA VAL A 41 -10.582 -8.136 -0.797 1.00 0.00 C ATOM 645 C VAL A 41 -10.876 -6.800 -0.124 1.00 0.00 C ATOM 646 O VAL A 41 -11.942 -6.610 0.461 1.00 0.00 O ATOM 647 CB VAL A 41 -9.776 -9.021 0.172 1.00 0.00 C ATOM 648 CG1 VAL A 41 -10.494 -9.142 1.508 1.00 0.00 C ATOM 649 CG2 VAL A 41 -9.532 -10.393 -0.437 1.00 0.00 C ATOM 0 H VAL A 41 -8.870 -7.790 -1.957 1.00 0.00 H new ATOM 0 HA VAL A 41 -11.522 -8.634 -1.035 1.00 0.00 H new ATOM 0 HB VAL A 41 -8.809 -8.550 0.348 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -9.910 -9.771 2.180 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -10.612 -8.152 1.949 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -11.476 -9.590 1.354 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -8.961 -11.005 0.261 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -10.488 -10.874 -0.644 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -8.972 -10.284 -1.366 1.00 0.00 H new ATOM 659 N ILE A 42 -9.923 -5.878 -0.210 1.00 0.00 N ATOM 660 CA ILE A 42 -10.080 -4.559 0.390 1.00 0.00 C ATOM 661 C ILE A 42 -9.691 -3.459 -0.592 1.00 0.00 C ATOM 662 O ILE A 42 -9.314 -3.734 -1.731 1.00 0.00 O ATOM 663 CB ILE A 42 -9.230 -4.417 1.667 1.00 0.00 C ATOM 664 CG1 ILE A 42 -7.740 -4.464 1.322 1.00 0.00 C ATOM 665 CG2 ILE A 42 -9.584 -5.510 2.663 1.00 0.00 C ATOM 666 CD1 ILE A 42 -6.843 -4.022 2.457 1.00 0.00 C ATOM 0 H ILE A 42 -9.034 -6.020 -0.689 1.00 0.00 H new ATOM 0 HA ILE A 42 -11.133 -4.454 0.651 1.00 0.00 H new ATOM 0 HB ILE A 42 -9.447 -3.452 2.125 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -7.474 -5.481 1.034 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -7.556 -3.829 0.455 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -8.975 -5.396 3.560 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -10.638 -5.433 2.928 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -9.393 -6.486 2.216 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -5.801 -4.081 2.142 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -7.082 -2.994 2.730 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -6.999 -4.672 3.318 1.00 0.00 H new ATOM 678 N SER A 43 -9.784 -2.212 -0.141 1.00 0.00 N ATOM 679 CA SER A 43 -9.444 -1.069 -0.981 1.00 0.00 C ATOM 680 C SER A 43 -8.154 -0.409 -0.503 1.00 0.00 C ATOM 681 O SER A 43 -7.845 -0.414 0.688 1.00 0.00 O ATOM 682 CB SER A 43 -10.584 -0.049 -0.976 1.00 0.00 C ATOM 683 OG SER A 43 -10.557 0.751 -2.146 1.00 0.00 O ATOM 0 H SER A 43 -10.092 -1.967 0.800 1.00 0.00 H new ATOM 0 HA SER A 43 -9.292 -1.429 -1.999 1.00 0.00 H new ATOM 0 HB2 SER A 43 -11.540 -0.568 -0.908 1.00 0.00 H new ATOM 0 HB3 SER A 43 -10.503 0.587 -0.095 1.00 0.00 H new ATOM 0 HG SER A 43 -11.296 1.394 -2.120 1.00 0.00 H new ATOM 689 N ALA A 44 -7.404 0.158 -1.442 1.00 0.00 N ATOM 690 CA ALA A 44 -6.148 0.823 -1.119 1.00 0.00 C ATOM 691 C ALA A 44 -6.252 1.579 0.201 1.00 0.00 C ATOM 692 O ALA A 44 -5.393 1.445 1.073 1.00 0.00 O ATOM 693 CB ALA A 44 -5.747 1.769 -2.241 1.00 0.00 C ATOM 0 H ALA A 44 -7.645 0.170 -2.433 1.00 0.00 H new ATOM 0 HA ALA A 44 -5.378 0.059 -1.011 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -4.807 2.259 -1.986 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -5.623 1.205 -3.166 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -6.523 2.522 -2.377 1.00 0.00 H new ATOM 699 N GLU A 45 -7.308 2.375 0.341 1.00 0.00 N ATOM 700 CA GLU A 45 -7.521 3.153 1.555 1.00 0.00 C ATOM 701 C GLU A 45 -7.636 2.241 2.773 1.00 0.00 C ATOM 702 O GLU A 45 -6.822 2.314 3.693 1.00 0.00 O ATOM 703 CB GLU A 45 -8.784 4.008 1.424 1.00 0.00 C ATOM 704 CG GLU A 45 -9.481 4.271 2.748 1.00 0.00 C ATOM 705 CD GLU A 45 -8.665 5.154 3.672 1.00 0.00 C ATOM 706 OE1 GLU A 45 -7.951 6.044 3.163 1.00 0.00 O ATOM 707 OE2 GLU A 45 -8.740 4.956 4.902 1.00 0.00 O ATOM 0 H GLU A 45 -8.028 2.498 -0.371 1.00 0.00 H new ATOM 0 HA GLU A 45 -6.660 3.807 1.692 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -8.521 4.961 0.966 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -9.481 3.511 0.749 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -10.445 4.743 2.559 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -9.682 3.321 3.243 1.00 0.00 H new ATOM 714 N GLU A 46 -8.653 1.385 2.770 1.00 0.00 N ATOM 715 CA GLU A 46 -8.874 0.460 3.876 1.00 0.00 C ATOM 716 C GLU A 46 -7.551 -0.100 4.391 1.00 0.00 C ATOM 717 O GLU A 46 -7.402 -0.374 5.582 1.00 0.00 O ATOM 718 CB GLU A 46 -9.789 -0.686 3.436 1.00 0.00 C ATOM 719 CG GLU A 46 -10.606 -1.282 4.570 1.00 0.00 C ATOM 720 CD GLU A 46 -11.724 -0.366 5.028 1.00 0.00 C ATOM 721 OE1 GLU A 46 -12.715 -0.222 4.282 1.00 0.00 O ATOM 722 OE2 GLU A 46 -11.607 0.207 6.131 1.00 0.00 O ATOM 0 H GLU A 46 -9.336 1.313 2.016 1.00 0.00 H new ATOM 0 HA GLU A 46 -9.355 1.010 4.685 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -10.466 -0.323 2.663 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -9.183 -1.471 2.985 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -11.030 -2.233 4.247 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -9.949 -1.496 5.413 1.00 0.00 H new ATOM 729 N PHE A 47 -6.594 -0.267 3.485 1.00 0.00 N ATOM 730 CA PHE A 47 -5.283 -0.795 3.846 1.00 0.00 C ATOM 731 C PHE A 47 -4.536 0.177 4.754 1.00 0.00 C ATOM 732 O PHE A 47 -4.370 -0.075 5.947 1.00 0.00 O ATOM 733 CB PHE A 47 -4.458 -1.073 2.588 1.00 0.00 C ATOM 734 CG PHE A 47 -3.144 -1.745 2.869 1.00 0.00 C ATOM 735 CD1 PHE A 47 -3.094 -3.094 3.182 1.00 0.00 C ATOM 736 CD2 PHE A 47 -1.960 -1.027 2.821 1.00 0.00 C ATOM 737 CE1 PHE A 47 -1.887 -3.715 3.441 1.00 0.00 C ATOM 738 CE2 PHE A 47 -0.750 -1.643 3.079 1.00 0.00 C ATOM 739 CZ PHE A 47 -0.713 -2.988 3.391 1.00 0.00 C ATOM 0 H PHE A 47 -6.701 -0.045 2.495 1.00 0.00 H new ATOM 0 HA PHE A 47 -5.432 -1.729 4.388 1.00 0.00 H new ATOM 0 HB2 PHE A 47 -5.040 -1.700 1.912 1.00 0.00 H new ATOM 0 HB3 PHE A 47 -4.272 -0.132 2.070 1.00 0.00 H new ATOM 0 HD1 PHE A 47 -4.009 -3.667 3.224 1.00 0.00 H new ATOM 0 HD2 PHE A 47 -1.983 0.025 2.579 1.00 0.00 H new ATOM 0 HE1 PHE A 47 -1.861 -4.767 3.682 1.00 0.00 H new ATOM 0 HE2 PHE A 47 0.166 -1.073 3.037 1.00 0.00 H new ATOM 0 HZ PHE A 47 0.231 -3.470 3.595 1.00 0.00 H new ATOM 749 N TRP A 48 -4.088 1.288 4.179 1.00 0.00 N ATOM 750 CA TRP A 48 -3.358 2.298 4.936 1.00 0.00 C ATOM 751 C TRP A 48 -4.155 2.745 6.157 1.00 0.00 C ATOM 752 O TRP A 48 -3.616 2.841 7.259 1.00 0.00 O ATOM 753 CB TRP A 48 -3.045 3.503 4.047 1.00 0.00 C ATOM 754 CG TRP A 48 -2.183 3.164 2.869 1.00 0.00 C ATOM 755 CD1 TRP A 48 -2.574 3.087 1.562 1.00 0.00 C ATOM 756 CD2 TRP A 48 -0.786 2.854 2.890 1.00 0.00 C ATOM 757 NE1 TRP A 48 -1.504 2.748 0.771 1.00 0.00 N ATOM 758 CE2 TRP A 48 -0.395 2.600 1.561 1.00 0.00 C ATOM 759 CE3 TRP A 48 0.174 2.768 3.902 1.00 0.00 C ATOM 760 CZ2 TRP A 48 0.913 2.266 1.221 1.00 0.00 C ATOM 761 CZ3 TRP A 48 1.472 2.436 3.563 1.00 0.00 C ATOM 762 CH2 TRP A 48 1.832 2.189 2.232 1.00 0.00 C ATOM 0 H TRP A 48 -4.217 1.512 3.192 1.00 0.00 H new ATOM 0 HA TRP A 48 -2.423 1.855 5.278 1.00 0.00 H new ATOM 0 HB2 TRP A 48 -3.980 3.936 3.691 1.00 0.00 H new ATOM 0 HB3 TRP A 48 -2.547 4.267 4.645 1.00 0.00 H new ATOM 0 HD1 TRP A 48 -3.577 3.266 1.204 1.00 0.00 H new ATOM 0 HE1 TRP A 48 -1.531 2.626 -0.241 1.00 0.00 H new ATOM 0 HE3 TRP A 48 -0.094 2.958 4.931 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 1.193 2.074 0.196 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 2.221 2.366 4.337 1.00 0.00 H new ATOM 0 HH2 TRP A 48 2.855 1.933 1.999 1.00 0.00 H new ATOM 773 N ALA A 49 -5.440 3.016 5.953 1.00 0.00 N ATOM 774 CA ALA A 49 -6.310 3.451 7.039 1.00 0.00 C ATOM 775 C ALA A 49 -5.926 2.778 8.353 1.00 0.00 C ATOM 776 O ALA A 49 -5.896 3.418 9.403 1.00 0.00 O ATOM 777 CB ALA A 49 -7.764 3.158 6.699 1.00 0.00 C ATOM 0 H ALA A 49 -5.901 2.942 5.046 1.00 0.00 H new ATOM 0 HA ALA A 49 -6.186 4.527 7.162 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -8.403 3.488 7.518 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -8.039 3.690 5.788 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -7.893 2.086 6.547 1.00 0.00 H new