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+ -104:sc= 0.516 (180deg=-0.486) USER MOD Single : A 20 ASN : amide:sc= -0.174 K(o=-0.17,f=-1.5!) USER MOD Single : A 22 MET CE :methyl -148:sc= -0.655 (180deg=-1) USER MOD Single : A 24 GLN : amide:sc= -0.42 X(o=-0.42,f=-0.5) USER MOD Single : A 31 GLN : amide:sc=-0.000668 X(o=-0.00067,f=-0.031) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ -141:sc= -0.201 (180deg=-1.22) USER MOD Single : A 39 SER OG : rot -35:sc= 0.613 USER MOD Single : A 40 GLN : amide:sc= -0.0517 X(o=-0.052,f=-0.46) USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 264 N LYS A 19 3.114 7.178 1.358 1.00 0.00 N ATOM 265 CA LYS A 19 2.823 5.754 1.244 1.00 0.00 C ATOM 266 C LYS A 19 3.846 5.059 0.352 1.00 0.00 C ATOM 267 O LYS A 19 4.402 4.024 0.719 1.00 0.00 O ATOM 268 CB LYS A 19 1.415 5.544 0.682 1.00 0.00 C ATOM 269 CG LYS A 19 0.319 6.136 1.550 1.00 0.00 C ATOM 270 CD LYS A 19 -1.062 5.791 1.018 1.00 0.00 C ATOM 271 CE LYS A 19 -2.105 6.796 1.481 1.00 0.00 C ATOM 272 NZ LYS A 19 -3.460 6.186 1.578 1.00 0.00 N ATOM 0 HA LYS A 19 2.879 5.316 2.241 1.00 0.00 H new ATOM 0 HB2 LYS A 19 1.360 5.988 -0.312 1.00 0.00 H new ATOM 0 HB3 LYS A 19 1.236 4.475 0.564 1.00 0.00 H new ATOM 0 HG2 LYS A 19 0.420 5.764 2.570 1.00 0.00 H new ATOM 0 HG3 LYS A 19 0.433 7.219 1.593 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -1.038 5.766 -0.071 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -1.343 4.793 1.353 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -1.817 7.196 2.453 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -2.134 7.635 0.786 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -4.036 6.490 0.767 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -3.375 5.149 1.573 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -3.916 6.492 2.461 1.00 0.00 H new ATOM 286 N ASN A 20 4.092 5.635 -0.820 1.00 0.00 N ATOM 287 CA ASN A 20 5.050 5.071 -1.763 1.00 0.00 C ATOM 288 C ASN A 20 6.435 4.963 -1.133 1.00 0.00 C ATOM 289 O ASN A 20 7.003 3.874 -1.041 1.00 0.00 O ATOM 290 CB ASN A 20 5.119 5.930 -3.028 1.00 0.00 C ATOM 291 CG ASN A 20 4.122 5.488 -4.082 1.00 0.00 C ATOM 292 OD1 ASN A 20 3.798 4.305 -4.189 1.00 0.00 O ATOM 293 ND2 ASN A 20 3.631 6.440 -4.867 1.00 0.00 N ATOM 0 H ASN A 20 3.641 6.492 -1.139 1.00 0.00 H new ATOM 0 HA ASN A 20 4.712 4.070 -2.029 1.00 0.00 H new ATOM 0 HB2 ASN A 20 4.930 6.971 -2.767 1.00 0.00 H new ATOM 0 HB3 ASN A 20 6.126 5.882 -3.442 1.00 0.00 H new ATOM 0 HD21 ASN A 20 2.957 6.203 -5.595 1.00 0.00 H new ATOM 0 HD22 ASN A 20 3.928 7.408 -4.742 1.00 0.00 H new ATOM 300 N ARG A 21 6.973 6.098 -0.700 1.00 0.00 N ATOM 301 CA ARG A 21 8.291 6.131 -0.078 1.00 0.00 C ATOM 302 C ARG A 21 8.440 5.006 0.942 1.00 0.00 C ATOM 303 O ARG A 21 9.421 4.263 0.922 1.00 0.00 O ATOM 304 CB ARG A 21 8.525 7.483 0.599 1.00 0.00 C ATOM 305 CG ARG A 21 9.970 7.715 1.011 1.00 0.00 C ATOM 306 CD ARG A 21 10.080 8.804 2.067 1.00 0.00 C ATOM 307 NE ARG A 21 11.395 9.438 2.064 1.00 0.00 N ATOM 308 CZ ARG A 21 11.640 10.625 2.610 1.00 0.00 C ATOM 309 NH1 ARG A 21 10.664 11.302 3.198 1.00 0.00 N ATOM 310 NH2 ARG A 21 12.864 11.136 2.567 1.00 0.00 N ATOM 0 H ARG A 21 6.516 7.007 -0.768 1.00 0.00 H new ATOM 0 HA ARG A 21 9.037 5.990 -0.860 1.00 0.00 H new ATOM 0 HB2 ARG A 21 8.217 8.278 -0.080 1.00 0.00 H new ATOM 0 HB3 ARG A 21 7.889 7.553 1.481 1.00 0.00 H new ATOM 0 HG2 ARG A 21 10.393 6.788 1.398 1.00 0.00 H new ATOM 0 HG3 ARG A 21 10.559 7.993 0.137 1.00 0.00 H new ATOM 0 HD2 ARG A 21 9.313 9.559 1.891 1.00 0.00 H new ATOM 0 HD3 ARG A 21 9.886 8.376 3.051 1.00 0.00 H new ATOM 0 HE ARG A 21 12.168 8.943 1.619 1.00 0.00 H new ATOM 0 HH11 ARG A 21 9.722 10.912 3.232 1.00 0.00 H new ATOM 0 HH12 ARG A 21 10.855 12.213 3.616 1.00 0.00 H new ATOM 0 HH21 ARG A 21 13.617 10.618 2.115 1.00 0.00 H new ATOM 0 HH22 ARG A 21 13.051 12.047 2.986 1.00 0.00 H new ATOM 324 N MET A 22 7.460 4.888 1.831 1.00 0.00 N ATOM 325 CA MET A 22 7.482 3.853 2.859 1.00 0.00 C ATOM 326 C MET A 22 7.648 2.471 2.235 1.00 0.00 C ATOM 327 O MET A 22 8.609 1.759 2.526 1.00 0.00 O ATOM 328 CB MET A 22 6.197 3.901 3.688 1.00 0.00 C ATOM 329 CG MET A 22 6.121 5.096 4.624 1.00 0.00 C ATOM 330 SD MET A 22 5.172 4.749 6.117 1.00 0.00 S ATOM 331 CE MET A 22 3.688 4.032 5.416 1.00 0.00 C ATOM 0 H MET A 22 6.641 5.495 1.861 1.00 0.00 H new ATOM 0 HA MET A 22 8.334 4.042 3.512 1.00 0.00 H new ATOM 0 HB2 MET A 22 5.340 3.923 3.014 1.00 0.00 H new ATOM 0 HB3 MET A 22 6.118 2.985 4.274 1.00 0.00 H new ATOM 0 HG2 MET A 22 7.130 5.400 4.902 1.00 0.00 H new ATOM 0 HG3 MET A 22 5.669 5.937 4.098 1.00 0.00 H new ATOM 0 HE1 MET A 22 2.833 4.278 6.046 1.00 0.00 H new ATOM 0 HE2 MET A 22 3.528 4.432 4.415 1.00 0.00 H new ATOM 0 HE3 MET A 22 3.798 2.949 5.360 1.00 0.00 H new ATOM 341 N LEU A 23 6.706 2.098 1.376 1.00 0.00 N ATOM 342 CA LEU A 23 6.747 0.800 0.711 1.00 0.00 C ATOM 343 C LEU A 23 8.152 0.495 0.201 1.00 0.00 C ATOM 344 O LEU A 23 8.682 -0.592 0.427 1.00 0.00 O ATOM 345 CB LEU A 23 5.752 0.768 -0.450 1.00 0.00 C ATOM 346 CG LEU A 23 4.280 0.950 -0.077 1.00 0.00 C ATOM 347 CD1 LEU A 23 3.437 1.168 -1.324 1.00 0.00 C ATOM 348 CD2 LEU A 23 3.775 -0.252 0.708 1.00 0.00 C ATOM 0 H LEU A 23 5.904 2.676 1.123 1.00 0.00 H new ATOM 0 HA LEU A 23 6.471 0.037 1.439 1.00 0.00 H new ATOM 0 HB2 LEU A 23 6.026 1.549 -1.159 1.00 0.00 H new ATOM 0 HB3 LEU A 23 5.860 -0.185 -0.969 1.00 0.00 H new ATOM 0 HG LEU A 23 4.192 1.833 0.555 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.393 1.296 -1.039 1.00 0.00 H new ATOM 0 HD12 LEU A 23 3.783 2.061 -1.845 1.00 0.00 H new ATOM 0 HD13 LEU A 23 3.531 0.304 -1.982 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.726 -0.104 0.965 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.877 -1.152 0.101 1.00 0.00 H new ATOM 0 HD23 LEU A 23 4.360 -0.362 1.621 1.00 0.00 H new ATOM 360 N GLN A 24 8.749 1.463 -0.488 1.00 0.00 N ATOM 361 CA GLN A 24 10.093 1.297 -1.029 1.00 0.00 C ATOM 362 C GLN A 24 11.045 0.760 0.034 1.00 0.00 C ATOM 363 O GLN A 24 11.682 -0.275 -0.157 1.00 0.00 O ATOM 364 CB GLN A 24 10.614 2.629 -1.572 1.00 0.00 C ATOM 365 CG GLN A 24 10.021 3.011 -2.918 1.00 0.00 C ATOM 366 CD GLN A 24 10.042 1.866 -3.911 1.00 0.00 C ATOM 367 OE1 GLN A 24 11.062 1.198 -4.085 1.00 0.00 O ATOM 368 NE2 GLN A 24 8.913 1.633 -4.570 1.00 0.00 N ATOM 0 H GLN A 24 8.324 2.369 -0.684 1.00 0.00 H new ATOM 0 HA GLN A 24 10.044 0.575 -1.844 1.00 0.00 H new ATOM 0 HB2 GLN A 24 10.395 3.416 -0.851 1.00 0.00 H new ATOM 0 HB3 GLN A 24 11.699 2.575 -1.664 1.00 0.00 H new ATOM 0 HG2 GLN A 24 8.993 3.345 -2.776 1.00 0.00 H new ATOM 0 HG3 GLN A 24 10.576 3.854 -3.329 1.00 0.00 H new ATOM 0 HE21 GLN A 24 8.091 2.211 -4.395 1.00 0.00 H new ATOM 0 HE22 GLN A 24 8.867 0.876 -5.252 1.00 0.00 H new ATOM 377 N GLU A 25 11.137 1.472 1.153 1.00 0.00 N ATOM 378 CA GLU A 25 12.014 1.066 2.246 1.00 0.00 C ATOM 379 C GLU A 25 11.562 -0.265 2.840 1.00 0.00 C ATOM 380 O GLU A 25 12.380 -1.139 3.128 1.00 0.00 O ATOM 381 CB GLU A 25 12.040 2.140 3.335 1.00 0.00 C ATOM 382 CG GLU A 25 13.082 3.220 3.099 1.00 0.00 C ATOM 383 CD GLU A 25 14.497 2.677 3.109 1.00 0.00 C ATOM 384 OE1 GLU A 25 15.070 2.532 4.209 1.00 0.00 O ATOM 385 OE2 GLU A 25 15.033 2.398 2.016 1.00 0.00 O ATOM 0 H GLU A 25 10.616 2.332 1.327 1.00 0.00 H new ATOM 0 HA GLU A 25 13.020 0.942 1.844 1.00 0.00 H new ATOM 0 HB2 GLU A 25 11.056 2.604 3.399 1.00 0.00 H new ATOM 0 HB3 GLU A 25 12.232 1.665 4.297 1.00 0.00 H new ATOM 0 HG2 GLU A 25 12.889 3.703 2.141 1.00 0.00 H new ATOM 0 HG3 GLU A 25 12.986 3.987 3.868 1.00 0.00 H new ATOM 392 N ASP A 26 10.254 -0.412 3.021 1.00 0.00 N ATOM 393 CA ASP A 26 9.692 -1.636 3.580 1.00 0.00 C ATOM 394 C ASP A 26 8.987 -2.453 2.501 1.00 0.00 C ATOM 395 O ASP A 26 7.776 -2.353 2.304 1.00 0.00 O ATOM 396 CB ASP A 26 8.712 -1.304 4.707 1.00 0.00 C ATOM 397 CG ASP A 26 7.962 -0.011 4.459 1.00 0.00 C ATOM 398 OD1 ASP A 26 7.124 0.021 3.533 1.00 0.00 O ATOM 399 OD2 ASP A 26 8.212 0.970 5.191 1.00 0.00 O ATOM 0 H ASP A 26 9.563 0.301 2.789 1.00 0.00 H new ATOM 0 HA ASP A 26 10.511 -2.231 3.984 1.00 0.00 H new ATOM 0 HB2 ASP A 26 7.998 -2.120 4.815 1.00 0.00 H new ATOM 0 HB3 ASP A 26 9.257 -1.230 5.648 1.00 0.00 H new ATOM 404 N PRO A 27 9.763 -3.280 1.784 1.00 0.00 N ATOM 405 CA PRO A 27 9.235 -4.130 0.713 1.00 0.00 C ATOM 406 C PRO A 27 8.357 -5.257 1.246 1.00 0.00 C ATOM 407 O PRO A 27 7.440 -5.718 0.566 1.00 0.00 O ATOM 408 CB PRO A 27 10.495 -4.699 0.057 1.00 0.00 C ATOM 409 CG PRO A 27 11.530 -4.659 1.128 1.00 0.00 C ATOM 410 CD PRO A 27 11.214 -3.450 1.964 1.00 0.00 C ATOM 0 HA PRO A 27 8.596 -3.572 0.028 1.00 0.00 H new ATOM 0 HB2 PRO A 27 10.332 -5.717 -0.298 1.00 0.00 H new ATOM 0 HB3 PRO A 27 10.795 -4.105 -0.806 1.00 0.00 H new ATOM 0 HG2 PRO A 27 11.504 -5.567 1.730 1.00 0.00 H new ATOM 0 HG3 PRO A 27 12.531 -4.588 0.701 1.00 0.00 H new ATOM 0 HD2 PRO A 27 11.473 -3.607 3.011 1.00 0.00 H new ATOM 0 HD3 PRO A 27 11.766 -2.573 1.627 1.00 0.00 H new ATOM 418 N VAL A 28 8.642 -5.696 2.468 1.00 0.00 N ATOM 419 CA VAL A 28 7.877 -6.768 3.093 1.00 0.00 C ATOM 420 C VAL A 28 6.430 -6.348 3.323 1.00 0.00 C ATOM 421 O VAL A 28 5.507 -7.147 3.159 1.00 0.00 O ATOM 422 CB VAL A 28 8.498 -7.189 4.438 1.00 0.00 C ATOM 423 CG1 VAL A 28 7.633 -8.237 5.121 1.00 0.00 C ATOM 424 CG2 VAL A 28 9.914 -7.707 4.232 1.00 0.00 C ATOM 0 H VAL A 28 9.397 -5.325 3.045 1.00 0.00 H new ATOM 0 HA VAL A 28 7.902 -7.616 2.408 1.00 0.00 H new ATOM 0 HB VAL A 28 8.546 -6.314 5.086 1.00 0.00 H new ATOM 0 HG11 VAL A 28 8.088 -8.522 6.070 1.00 0.00 H new ATOM 0 HG12 VAL A 28 6.640 -7.826 5.304 1.00 0.00 H new ATOM 0 HG13 VAL A 28 7.550 -9.115 4.480 1.00 0.00 H new ATOM 0 HG21 VAL A 28 10.338 -8.000 5.193 1.00 0.00 H new ATOM 0 HG22 VAL A 28 9.893 -8.570 3.567 1.00 0.00 H new ATOM 0 HG23 VAL A 28 10.528 -6.923 3.789 1.00 0.00 H new ATOM 434 N LEU A 29 6.238 -5.090 3.704 1.00 0.00 N ATOM 435 CA LEU A 29 4.902 -4.563 3.957 1.00 0.00 C ATOM 436 C LEU A 29 4.080 -4.521 2.672 1.00 0.00 C ATOM 437 O LEU A 29 2.861 -4.686 2.697 1.00 0.00 O ATOM 438 CB LEU A 29 4.991 -3.161 4.563 1.00 0.00 C ATOM 439 CG LEU A 29 3.726 -2.308 4.472 1.00 0.00 C ATOM 440 CD1 LEU A 29 2.762 -2.660 5.595 1.00 0.00 C ATOM 441 CD2 LEU A 29 4.076 -0.828 4.512 1.00 0.00 C ATOM 0 H LEU A 29 6.991 -4.416 3.844 1.00 0.00 H new ATOM 0 HA LEU A 29 4.405 -5.228 4.664 1.00 0.00 H new ATOM 0 HB2 LEU A 29 5.265 -3.258 5.614 1.00 0.00 H new ATOM 0 HB3 LEU A 29 5.802 -2.625 4.070 1.00 0.00 H new ATOM 0 HG LEU A 29 3.237 -2.520 3.521 1.00 0.00 H new ATOM 0 HD11 LEU A 29 1.868 -2.042 5.514 1.00 0.00 H new ATOM 0 HD12 LEU A 29 2.485 -3.712 5.520 1.00 0.00 H new ATOM 0 HD13 LEU A 29 3.242 -2.479 6.557 1.00 0.00 H new ATOM 0 HD21 LEU A 29 3.163 -0.236 4.446 1.00 0.00 H new ATOM 0 HD22 LEU A 29 4.589 -0.601 5.446 1.00 0.00 H new ATOM 0 HD23 LEU A 29 4.727 -0.585 3.672 1.00 0.00 H new ATOM 453 N PHE A 30 4.758 -4.303 1.550 1.00 0.00 N ATOM 454 CA PHE A 30 4.092 -4.242 0.254 1.00 0.00 C ATOM 455 C PHE A 30 3.273 -5.505 0.003 1.00 0.00 C ATOM 456 O PHE A 30 2.140 -5.438 -0.472 1.00 0.00 O ATOM 457 CB PHE A 30 5.120 -4.056 -0.864 1.00 0.00 C ATOM 458 CG PHE A 30 4.520 -3.580 -2.156 1.00 0.00 C ATOM 459 CD1 PHE A 30 3.642 -2.509 -2.175 1.00 0.00 C ATOM 460 CD2 PHE A 30 4.835 -4.205 -3.353 1.00 0.00 C ATOM 461 CE1 PHE A 30 3.090 -2.068 -3.363 1.00 0.00 C ATOM 462 CE2 PHE A 30 4.286 -3.768 -4.543 1.00 0.00 C ATOM 463 CZ PHE A 30 3.411 -2.699 -4.548 1.00 0.00 C ATOM 0 H PHE A 30 5.768 -4.166 1.512 1.00 0.00 H new ATOM 0 HA PHE A 30 3.416 -3.387 0.261 1.00 0.00 H new ATOM 0 HB2 PHE A 30 5.875 -3.340 -0.538 1.00 0.00 H new ATOM 0 HB3 PHE A 30 5.632 -5.003 -1.037 1.00 0.00 H new ATOM 0 HD1 PHE A 30 3.386 -2.013 -1.251 1.00 0.00 H new ATOM 0 HD2 PHE A 30 5.517 -5.042 -3.355 1.00 0.00 H new ATOM 0 HE1 PHE A 30 2.408 -1.230 -3.364 1.00 0.00 H new ATOM 0 HE2 PHE A 30 4.541 -4.262 -5.469 1.00 0.00 H new ATOM 0 HZ PHE A 30 2.979 -2.358 -5.477 1.00 0.00 H new ATOM 473 N GLN A 31 3.857 -6.655 0.325 1.00 0.00 N ATOM 474 CA GLN A 31 3.183 -7.934 0.133 1.00 0.00 C ATOM 475 C GLN A 31 1.757 -7.883 0.672 1.00 0.00 C ATOM 476 O GLN A 31 0.800 -8.168 -0.049 1.00 0.00 O ATOM 477 CB GLN A 31 3.963 -9.054 0.824 1.00 0.00 C ATOM 478 CG GLN A 31 3.361 -10.434 0.612 1.00 0.00 C ATOM 479 CD GLN A 31 3.561 -10.947 -0.800 1.00 0.00 C ATOM 480 OE1 GLN A 31 4.684 -10.998 -1.302 1.00 0.00 O ATOM 481 NE2 GLN A 31 2.468 -11.332 -1.450 1.00 0.00 N ATOM 0 H GLN A 31 4.795 -6.727 0.720 1.00 0.00 H new ATOM 0 HA GLN A 31 3.141 -8.138 -0.937 1.00 0.00 H new ATOM 0 HB2 GLN A 31 4.988 -9.053 0.454 1.00 0.00 H new ATOM 0 HB3 GLN A 31 4.009 -8.847 1.893 1.00 0.00 H new ATOM 0 HG2 GLN A 31 3.810 -11.134 1.316 1.00 0.00 H new ATOM 0 HG3 GLN A 31 2.294 -10.399 0.834 1.00 0.00 H new ATOM 0 HE21 GLN A 31 1.557 -11.273 -0.995 1.00 0.00 H new ATOM 0 HE22 GLN A 31 2.540 -11.687 -2.404 1.00 0.00 H new ATOM 490 N LEU A 32 1.623 -7.521 1.943 1.00 0.00 N ATOM 491 CA LEU A 32 0.313 -7.433 2.579 1.00 0.00 C ATOM 492 C LEU A 32 -0.649 -6.606 1.733 1.00 0.00 C ATOM 493 O LEU A 32 -1.732 -7.070 1.373 1.00 0.00 O ATOM 494 CB LEU A 32 0.442 -6.818 3.973 1.00 0.00 C ATOM 495 CG LEU A 32 1.128 -7.686 5.029 1.00 0.00 C ATOM 496 CD1 LEU A 32 1.259 -6.928 6.341 1.00 0.00 C ATOM 497 CD2 LEU A 32 0.358 -8.983 5.235 1.00 0.00 C ATOM 0 H LEU A 32 2.405 -7.284 2.553 1.00 0.00 H new ATOM 0 HA LEU A 32 -0.088 -8.442 2.669 1.00 0.00 H new ATOM 0 HB2 LEU A 32 0.995 -5.882 3.886 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -0.556 -6.566 4.331 1.00 0.00 H new ATOM 0 HG LEU A 32 2.129 -7.933 4.675 1.00 0.00 H new ATOM 0 HD11 LEU A 32 1.749 -7.562 7.080 1.00 0.00 H new ATOM 0 HD12 LEU A 32 1.853 -6.028 6.183 1.00 0.00 H new ATOM 0 HD13 LEU A 32 0.268 -6.650 6.701 1.00 0.00 H new ATOM 0 HD21 LEU A 32 0.860 -9.588 5.990 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -0.655 -8.756 5.567 1.00 0.00 H new ATOM 0 HD23 LEU A 32 0.317 -9.535 4.296 1.00 0.00 H new ATOM 509 N TYR A 33 -0.247 -5.380 1.417 1.00 0.00 N ATOM 510 CA TYR A 33 -1.074 -4.488 0.613 1.00 0.00 C ATOM 511 C TYR A 33 -1.581 -5.196 -0.640 1.00 0.00 C ATOM 512 O TYR A 33 -2.717 -4.990 -1.068 1.00 0.00 O ATOM 513 CB TYR A 33 -0.282 -3.239 0.221 1.00 0.00 C ATOM 514 CG TYR A 33 -0.933 -2.428 -0.876 1.00 0.00 C ATOM 515 CD1 TYR A 33 -0.892 -2.852 -2.198 1.00 0.00 C ATOM 516 CD2 TYR A 33 -1.592 -1.238 -0.589 1.00 0.00 C ATOM 517 CE1 TYR A 33 -1.485 -2.113 -3.204 1.00 0.00 C ATOM 518 CE2 TYR A 33 -2.189 -0.494 -1.588 1.00 0.00 C ATOM 519 CZ TYR A 33 -2.133 -0.935 -2.894 1.00 0.00 C ATOM 520 OH TYR A 33 -2.727 -0.198 -3.892 1.00 0.00 O ATOM 0 H TYR A 33 0.646 -4.981 1.705 1.00 0.00 H new ATOM 0 HA TYR A 33 -1.934 -4.192 1.214 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -0.155 -2.608 1.101 1.00 0.00 H new ATOM 0 HB3 TYR A 33 0.715 -3.538 -0.103 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -0.388 -3.775 -2.444 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -1.638 -0.889 0.432 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -1.441 -2.456 -4.227 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -2.697 0.428 -1.348 1.00 0.00 H new ATOM 0 HH TYR A 33 -3.141 0.602 -3.506 1.00 0.00 H new ATOM 530 N LYS A 34 -0.730 -6.033 -1.223 1.00 0.00 N ATOM 531 CA LYS A 34 -1.089 -6.775 -2.426 1.00 0.00 C ATOM 532 C LYS A 34 -2.012 -7.943 -2.090 1.00 0.00 C ATOM 533 O LYS A 34 -3.175 -7.963 -2.492 1.00 0.00 O ATOM 534 CB LYS A 34 0.169 -7.291 -3.127 1.00 0.00 C ATOM 535 CG LYS A 34 0.995 -6.196 -3.779 1.00 0.00 C ATOM 536 CD LYS A 34 2.458 -6.590 -3.887 1.00 0.00 C ATOM 537 CE LYS A 34 2.666 -7.684 -4.923 1.00 0.00 C ATOM 538 NZ LYS A 34 2.429 -9.039 -4.353 1.00 0.00 N ATOM 0 H LYS A 34 0.214 -6.215 -0.882 1.00 0.00 H new ATOM 0 HA LYS A 34 -1.618 -6.097 -3.096 1.00 0.00 H new ATOM 0 HB2 LYS A 34 0.788 -7.818 -2.402 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -0.121 -8.017 -3.887 1.00 0.00 H new ATOM 0 HG2 LYS A 34 0.600 -5.984 -4.773 1.00 0.00 H new ATOM 0 HG3 LYS A 34 0.907 -5.278 -3.198 1.00 0.00 H new ATOM 0 HD2 LYS A 34 3.052 -5.716 -4.155 1.00 0.00 H new ATOM 0 HD3 LYS A 34 2.816 -6.934 -2.917 1.00 0.00 H new ATOM 0 HE2 LYS A 34 1.992 -7.521 -5.764 1.00 0.00 H new ATOM 0 HE3 LYS A 34 3.682 -7.627 -5.313 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 3.130 -9.705 -4.737 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 2.519 -9.001 -3.318 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 1.472 -9.359 -4.606 1.00 0.00 H new ATOM 552 N ASP A 35 -1.485 -8.912 -1.349 1.00 0.00 N ATOM 553 CA ASP A 35 -2.263 -10.082 -0.957 1.00 0.00 C ATOM 554 C ASP A 35 -3.641 -9.672 -0.447 1.00 0.00 C ATOM 555 O ASP A 35 -4.574 -10.477 -0.433 1.00 0.00 O ATOM 556 CB ASP A 35 -1.522 -10.875 0.121 1.00 0.00 C ATOM 557 CG ASP A 35 -2.129 -12.244 0.353 1.00 0.00 C ATOM 558 OD1 ASP A 35 -3.314 -12.309 0.742 1.00 0.00 O ATOM 559 OD2 ASP A 35 -1.420 -13.251 0.146 1.00 0.00 O ATOM 0 H ASP A 35 -0.524 -8.911 -1.008 1.00 0.00 H new ATOM 0 HA ASP A 35 -2.394 -10.713 -1.836 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -0.477 -10.988 -0.169 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -1.534 -10.312 1.055 1.00 0.00 H new ATOM 564 N LEU A 36 -3.762 -8.418 -0.028 1.00 0.00 N ATOM 565 CA LEU A 36 -5.027 -7.901 0.485 1.00 0.00 C ATOM 566 C LEU A 36 -5.796 -7.164 -0.607 1.00 0.00 C ATOM 567 O LEU A 36 -6.923 -7.530 -0.942 1.00 0.00 O ATOM 568 CB LEU A 36 -4.776 -6.965 1.668 1.00 0.00 C ATOM 569 CG LEU A 36 -4.361 -7.635 2.978 1.00 0.00 C ATOM 570 CD1 LEU A 36 -3.620 -6.651 3.870 1.00 0.00 C ATOM 571 CD2 LEU A 36 -5.578 -8.198 3.698 1.00 0.00 C ATOM 0 H LEU A 36 -3.000 -7.740 -0.033 1.00 0.00 H new ATOM 0 HA LEU A 36 -5.628 -8.746 0.820 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -3.999 -6.254 1.385 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -5.684 -6.390 1.849 1.00 0.00 H new ATOM 0 HG LEU A 36 -3.688 -8.460 2.744 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -3.333 -7.146 4.798 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -2.727 -6.296 3.356 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -4.269 -5.805 4.096 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -5.264 -8.671 4.628 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -6.276 -7.390 3.919 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -6.067 -8.936 3.063 1.00 0.00 H new ATOM 583 N VAL A 37 -5.179 -6.126 -1.161 1.00 0.00 N ATOM 584 CA VAL A 37 -5.804 -5.339 -2.218 1.00 0.00 C ATOM 585 C VAL A 37 -5.821 -6.105 -3.536 1.00 0.00 C ATOM 586 O VAL A 37 -6.874 -6.287 -4.147 1.00 0.00 O ATOM 587 CB VAL A 37 -5.075 -3.998 -2.425 1.00 0.00 C ATOM 588 CG1 VAL A 37 -5.693 -3.228 -3.583 1.00 0.00 C ATOM 589 CG2 VAL A 37 -5.105 -3.173 -1.148 1.00 0.00 C ATOM 0 H VAL A 37 -4.246 -5.810 -0.896 1.00 0.00 H new ATOM 0 HA VAL A 37 -6.829 -5.142 -1.903 1.00 0.00 H new ATOM 0 HB VAL A 37 -4.034 -4.204 -2.672 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -5.165 -2.283 -3.715 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -5.614 -3.818 -4.496 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -6.743 -3.030 -3.369 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -4.585 -2.229 -1.312 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -6.139 -2.974 -0.868 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -4.612 -3.724 -0.347 1.00 0.00 H new ATOM 599 N VAL A 38 -4.647 -6.554 -3.969 1.00 0.00 N ATOM 600 CA VAL A 38 -4.527 -7.302 -5.214 1.00 0.00 C ATOM 601 C VAL A 38 -5.420 -8.538 -5.201 1.00 0.00 C ATOM 602 O VAL A 38 -5.877 -8.998 -6.248 1.00 0.00 O ATOM 603 CB VAL A 38 -3.071 -7.737 -5.470 1.00 0.00 C ATOM 604 CG1 VAL A 38 -2.981 -8.590 -6.726 1.00 0.00 C ATOM 605 CG2 VAL A 38 -2.164 -6.521 -5.575 1.00 0.00 C ATOM 0 H VAL A 38 -3.766 -6.412 -3.475 1.00 0.00 H new ATOM 0 HA VAL A 38 -4.845 -6.635 -6.015 1.00 0.00 H new ATOM 0 HB VAL A 38 -2.736 -8.340 -4.626 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -1.945 -8.888 -6.890 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -3.600 -9.480 -6.607 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -3.334 -8.015 -7.582 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -1.139 -6.846 -5.756 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -2.495 -5.890 -6.400 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -2.206 -5.954 -4.645 1.00 0.00 H new ATOM 615 N SER A 39 -5.665 -9.072 -4.009 1.00 0.00 N ATOM 616 CA SER A 39 -6.501 -10.257 -3.859 1.00 0.00 C ATOM 617 C SER A 39 -7.980 -9.892 -3.935 1.00 0.00 C ATOM 618 O SER A 39 -8.850 -10.748 -3.780 1.00 0.00 O ATOM 619 CB SER A 39 -6.204 -10.952 -2.528 1.00 0.00 C ATOM 620 OG SER A 39 -6.894 -12.186 -2.432 1.00 0.00 O ATOM 0 H SER A 39 -5.296 -8.703 -3.133 1.00 0.00 H new ATOM 0 HA SER A 39 -6.270 -10.939 -4.677 1.00 0.00 H new ATOM 0 HB2 SER A 39 -5.132 -11.123 -2.435 1.00 0.00 H new ATOM 0 HB3 SER A 39 -6.496 -10.303 -1.702 1.00 0.00 H new ATOM 0 HG SER A 39 -7.769 -12.106 -2.867 1.00 0.00 H new ATOM 626 N GLN A 40 -8.256 -8.614 -4.176 1.00 0.00 N ATOM 627 CA GLN A 40 -9.629 -8.135 -4.273 1.00 0.00 C ATOM 628 C GLN A 40 -10.378 -8.360 -2.963 1.00 0.00 C ATOM 629 O GLN A 40 -11.575 -8.645 -2.961 1.00 0.00 O ATOM 630 CB GLN A 40 -10.358 -8.840 -5.418 1.00 0.00 C ATOM 631 CG GLN A 40 -9.627 -8.755 -6.748 1.00 0.00 C ATOM 632 CD GLN A 40 -10.010 -7.526 -7.548 1.00 0.00 C ATOM 633 OE1 GLN A 40 -11.191 -7.205 -7.687 1.00 0.00 O ATOM 634 NE2 GLN A 40 -9.012 -6.829 -8.079 1.00 0.00 N ATOM 0 H GLN A 40 -7.547 -7.893 -4.307 1.00 0.00 H new ATOM 0 HA GLN A 40 -9.600 -7.064 -4.475 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -10.499 -9.889 -5.157 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -11.350 -8.403 -5.530 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -8.552 -8.745 -6.567 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -9.844 -9.648 -7.335 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -8.048 -7.131 -7.939 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -9.210 -5.992 -8.627 1.00 0.00 H new ATOM 643 N VAL A 41 -9.664 -8.229 -1.849 1.00 0.00 N ATOM 644 CA VAL A 41 -10.261 -8.417 -0.532 1.00 0.00 C ATOM 645 C VAL A 41 -10.678 -7.084 0.077 1.00 0.00 C ATOM 646 O VAL A 41 -11.760 -6.965 0.654 1.00 0.00 O ATOM 647 CB VAL A 41 -9.288 -9.127 0.428 1.00 0.00 C ATOM 648 CG1 VAL A 41 -9.877 -9.197 1.829 1.00 0.00 C ATOM 649 CG2 VAL A 41 -8.950 -10.517 -0.087 1.00 0.00 C ATOM 0 H VAL A 41 -8.672 -7.993 -1.833 1.00 0.00 H new ATOM 0 HA VAL A 41 -11.144 -9.041 -0.670 1.00 0.00 H new ATOM 0 HB VAL A 41 -8.365 -8.549 0.476 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -9.176 -9.702 2.494 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -10.063 -8.188 2.196 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -10.815 -9.752 1.802 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -8.262 -11.004 0.604 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -9.863 -11.108 -0.166 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -8.483 -10.438 -1.069 1.00 0.00 H new ATOM 659 N ILE A 42 -9.815 -6.083 -0.054 1.00 0.00 N ATOM 660 CA ILE A 42 -10.095 -4.757 0.482 1.00 0.00 C ATOM 661 C ILE A 42 -9.647 -3.667 -0.485 1.00 0.00 C ATOM 662 O ILE A 42 -9.068 -3.952 -1.533 1.00 0.00 O ATOM 663 CB ILE A 42 -9.400 -4.541 1.840 1.00 0.00 C ATOM 664 CG1 ILE A 42 -7.891 -4.757 1.705 1.00 0.00 C ATOM 665 CG2 ILE A 42 -9.983 -5.477 2.888 1.00 0.00 C ATOM 666 CD1 ILE A 42 -7.102 -4.266 2.898 1.00 0.00 C ATOM 0 H ILE A 42 -8.915 -6.165 -0.527 1.00 0.00 H new ATOM 0 HA ILE A 42 -11.174 -4.694 0.621 1.00 0.00 H new ATOM 0 HB ILE A 42 -9.574 -3.514 2.162 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -7.695 -5.820 1.563 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -7.537 -4.245 0.810 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -9.482 -5.313 3.842 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -11.049 -5.280 2.999 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -9.836 -6.511 2.575 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -6.041 -4.451 2.733 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -7.268 -3.197 3.029 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -7.428 -4.796 3.793 1.00 0.00 H new ATOM 678 N SER A 43 -9.917 -2.416 -0.124 1.00 0.00 N ATOM 679 CA SER A 43 -9.544 -1.282 -0.961 1.00 0.00 C ATOM 680 C SER A 43 -8.308 -0.581 -0.406 1.00 0.00 C ATOM 681 O SER A 43 -8.115 -0.506 0.807 1.00 0.00 O ATOM 682 CB SER A 43 -10.705 -0.290 -1.061 1.00 0.00 C ATOM 683 OG SER A 43 -11.839 -0.893 -1.659 1.00 0.00 O ATOM 0 H SER A 43 -10.392 -2.163 0.742 1.00 0.00 H new ATOM 0 HA SER A 43 -9.311 -1.659 -1.957 1.00 0.00 H new ATOM 0 HB2 SER A 43 -10.964 0.073 -0.067 1.00 0.00 H new ATOM 0 HB3 SER A 43 -10.398 0.576 -1.647 1.00 0.00 H new ATOM 0 HG SER A 43 -12.568 -0.240 -1.710 1.00 0.00 H new ATOM 689 N ALA A 44 -7.472 -0.068 -1.304 1.00 0.00 N ATOM 690 CA ALA A 44 -6.256 0.629 -0.905 1.00 0.00 C ATOM 691 C ALA A 44 -6.473 1.419 0.381 1.00 0.00 C ATOM 692 O ALA A 44 -5.750 1.238 1.361 1.00 0.00 O ATOM 693 CB ALA A 44 -5.786 1.550 -2.020 1.00 0.00 C ATOM 0 H ALA A 44 -7.615 -0.122 -2.312 1.00 0.00 H new ATOM 0 HA ALA A 44 -5.484 -0.117 -0.716 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -4.877 2.064 -1.708 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -5.582 0.963 -2.915 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -6.562 2.284 -2.237 1.00 0.00 H new ATOM 699 N GLU A 45 -7.471 2.297 0.370 1.00 0.00 N ATOM 700 CA GLU A 45 -7.781 3.116 1.536 1.00 0.00 C ATOM 701 C GLU A 45 -7.874 2.258 2.794 1.00 0.00 C ATOM 702 O GLU A 45 -7.315 2.603 3.835 1.00 0.00 O ATOM 703 CB GLU A 45 -9.094 3.871 1.322 1.00 0.00 C ATOM 704 CG GLU A 45 -9.154 5.205 2.047 1.00 0.00 C ATOM 705 CD GLU A 45 -10.571 5.614 2.400 1.00 0.00 C ATOM 706 OE1 GLU A 45 -11.303 6.063 1.494 1.00 0.00 O ATOM 707 OE2 GLU A 45 -10.947 5.484 3.584 1.00 0.00 O ATOM 0 H GLU A 45 -8.078 2.459 -0.433 1.00 0.00 H new ATOM 0 HA GLU A 45 -6.974 3.836 1.667 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -9.236 4.040 0.255 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -9.922 3.246 1.659 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -8.559 5.146 2.958 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -8.703 5.975 1.421 1.00 0.00 H new ATOM 714 N GLU A 46 -8.584 1.139 2.690 1.00 0.00 N ATOM 715 CA GLU A 46 -8.751 0.233 3.820 1.00 0.00 C ATOM 716 C GLU A 46 -7.398 -0.192 4.381 1.00 0.00 C ATOM 717 O GLU A 46 -7.155 -0.098 5.585 1.00 0.00 O ATOM 718 CB GLU A 46 -9.551 -1.002 3.398 1.00 0.00 C ATOM 719 CG GLU A 46 -10.147 -1.769 4.566 1.00 0.00 C ATOM 720 CD GLU A 46 -11.436 -1.153 5.073 1.00 0.00 C ATOM 721 OE1 GLU A 46 -11.384 -0.031 5.619 1.00 0.00 O ATOM 722 OE2 GLU A 46 -12.498 -1.793 4.923 1.00 0.00 O ATOM 0 H GLU A 46 -9.052 0.838 1.835 1.00 0.00 H new ATOM 0 HA GLU A 46 -9.298 0.763 4.600 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -10.354 -0.693 2.729 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -8.902 -1.668 2.830 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -10.336 -2.798 4.261 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -9.422 -1.806 5.379 1.00 0.00 H new ATOM 729 N PHE A 47 -6.519 -0.661 3.501 1.00 0.00 N ATOM 730 CA PHE A 47 -5.190 -1.102 3.908 1.00 0.00 C ATOM 731 C PHE A 47 -4.466 -0.005 4.683 1.00 0.00 C ATOM 732 O PHE A 47 -4.057 -0.206 5.826 1.00 0.00 O ATOM 733 CB PHE A 47 -4.366 -1.505 2.683 1.00 0.00 C ATOM 734 CG PHE A 47 -2.983 -1.983 3.021 1.00 0.00 C ATOM 735 CD1 PHE A 47 -2.754 -3.310 3.346 1.00 0.00 C ATOM 736 CD2 PHE A 47 -1.912 -1.104 3.015 1.00 0.00 C ATOM 737 CE1 PHE A 47 -1.482 -3.752 3.658 1.00 0.00 C ATOM 738 CE2 PHE A 47 -0.638 -1.540 3.326 1.00 0.00 C ATOM 739 CZ PHE A 47 -0.423 -2.866 3.649 1.00 0.00 C ATOM 0 H PHE A 47 -6.703 -0.745 2.501 1.00 0.00 H new ATOM 0 HA PHE A 47 -5.306 -1.967 4.561 1.00 0.00 H new ATOM 0 HB2 PHE A 47 -4.892 -2.293 2.144 1.00 0.00 H new ATOM 0 HB3 PHE A 47 -4.292 -0.652 2.008 1.00 0.00 H new ATOM 0 HD1 PHE A 47 -3.579 -4.007 3.356 1.00 0.00 H new ATOM 0 HD2 PHE A 47 -2.075 -0.066 2.764 1.00 0.00 H new ATOM 0 HE1 PHE A 47 -1.317 -4.789 3.909 1.00 0.00 H new ATOM 0 HE2 PHE A 47 0.189 -0.845 3.317 1.00 0.00 H new ATOM 0 HZ PHE A 47 0.571 -3.209 3.894 1.00 0.00 H new ATOM 749 N TRP A 48 -4.313 1.153 4.052 1.00 0.00 N ATOM 750 CA TRP A 48 -3.638 2.282 4.682 1.00 0.00 C ATOM 751 C TRP A 48 -4.445 2.809 5.864 1.00 0.00 C ATOM 752 O TRP A 48 -3.958 3.626 6.644 1.00 0.00 O ATOM 753 CB TRP A 48 -3.413 3.401 3.664 1.00 0.00 C ATOM 754 CG TRP A 48 -2.410 3.050 2.607 1.00 0.00 C ATOM 755 CD1 TRP A 48 -2.653 2.862 1.276 1.00 0.00 C ATOM 756 CD2 TRP A 48 -1.006 2.843 2.794 1.00 0.00 C ATOM 757 NE1 TRP A 48 -1.484 2.550 0.625 1.00 0.00 N ATOM 758 CE2 TRP A 48 -0.459 2.533 1.533 1.00 0.00 C ATOM 759 CE3 TRP A 48 -0.156 2.891 3.902 1.00 0.00 C ATOM 760 CZ2 TRP A 48 0.897 2.272 1.353 1.00 0.00 C ATOM 761 CZ3 TRP A 48 1.189 2.632 3.723 1.00 0.00 C ATOM 762 CH2 TRP A 48 1.705 2.326 2.456 1.00 0.00 C ATOM 0 H TRP A 48 -4.647 1.335 3.106 1.00 0.00 H new ATOM 0 HA TRP A 48 -2.672 1.936 5.051 1.00 0.00 H new ATOM 0 HB2 TRP A 48 -4.362 3.645 3.187 1.00 0.00 H new ATOM 0 HB3 TRP A 48 -3.080 4.297 4.188 1.00 0.00 H new ATOM 0 HD1 TRP A 48 -3.621 2.946 0.805 1.00 0.00 H new ATOM 0 HE1 TRP A 48 -1.394 2.361 -0.373 1.00 0.00 H new ATOM 0 HE3 TRP A 48 -0.544 3.127 4.882 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 1.297 2.035 0.378 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 1.854 2.666 4.573 1.00 0.00 H new ATOM 0 HH2 TRP A 48 2.761 2.129 2.348 1.00 0.00 H new ATOM 773 N ALA A 49 -5.680 2.334 5.990 1.00 0.00 N ATOM 774 CA ALA A 49 -6.553 2.755 7.079 1.00 0.00 C ATOM 775 C ALA A 49 -6.017 2.283 8.426 1.00 0.00 C ATOM 776 O ALA A 49 -5.912 3.064 9.371 1.00 0.00 O ATOM 777 CB ALA A 49 -7.964 2.232 6.857 1.00 0.00 C ATOM 0 H ALA A 49 -6.098 1.658 5.351 1.00 0.00 H new ATOM 0 HA ALA A 49 -6.579 3.845 7.090 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -8.605 2.554 7.678 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -8.354 2.624 5.917 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -7.946 1.143 6.816 1.00 0.00 H new