USER MOD reduce.3.24.130724 H: found=0, std=0, add=258, rem=0, adj=4 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 MET CE :methyl -165:sc=-0.00434 (180deg=-0.228) USER MOD Single : A 24 GLN : amide:sc= -0.391 K(o=-0.39,f=-1.2) USER MOD Single : A 31 GLN : amide:sc= -2.07 K(o=-2.1,f=-3.5!) USER MOD Single : A 33 TYR OH : rot 180:sc= -0.0841 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 SER OG : rot -46:sc= 0.295 USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 264 N LYS A 19 3.192 7.527 1.912 1.00 0.00 N ATOM 265 CA LYS A 19 2.820 6.121 2.018 1.00 0.00 C ATOM 266 C LYS A 19 3.550 5.285 0.971 1.00 0.00 C ATOM 267 O LYS A 19 3.966 4.159 1.243 1.00 0.00 O ATOM 268 CB LYS A 19 1.308 5.958 1.851 1.00 0.00 C ATOM 269 CG LYS A 19 0.740 6.727 0.670 1.00 0.00 C ATOM 270 CD LYS A 19 -0.688 6.307 0.366 1.00 0.00 C ATOM 271 CE LYS A 19 -1.672 6.931 1.344 1.00 0.00 C ATOM 272 NZ LYS A 19 -2.093 8.293 0.914 1.00 0.00 N ATOM 0 HA LYS A 19 3.110 5.768 3.008 1.00 0.00 H new ATOM 0 HB2 LYS A 19 1.076 4.900 1.730 1.00 0.00 H new ATOM 0 HB3 LYS A 19 0.812 6.291 2.763 1.00 0.00 H new ATOM 0 HG2 LYS A 19 0.768 7.796 0.883 1.00 0.00 H new ATOM 0 HG3 LYS A 19 1.364 6.560 -0.208 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -0.947 6.603 -0.651 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -0.767 5.221 0.412 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -2.550 6.291 1.434 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -1.216 6.987 2.332 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -2.763 8.684 1.606 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -1.259 8.911 0.852 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -2.551 8.237 -0.018 1.00 0.00 H new ATOM 286 N ASN A 20 3.704 5.844 -0.225 1.00 0.00 N ATOM 287 CA ASN A 20 4.385 5.150 -1.311 1.00 0.00 C ATOM 288 C ASN A 20 5.859 4.938 -0.982 1.00 0.00 C ATOM 289 O ASN A 20 6.355 3.811 -1.003 1.00 0.00 O ATOM 290 CB ASN A 20 4.250 5.941 -2.614 1.00 0.00 C ATOM 291 CG ASN A 20 2.966 5.622 -3.354 1.00 0.00 C ATOM 292 OD1 ASN A 20 2.804 4.529 -3.896 1.00 0.00 O ATOM 293 ND2 ASN A 20 2.045 6.579 -3.381 1.00 0.00 N ATOM 0 H ASN A 20 3.366 6.776 -0.466 1.00 0.00 H new ATOM 0 HA ASN A 20 3.915 4.174 -1.436 1.00 0.00 H new ATOM 0 HB2 ASN A 20 4.283 7.008 -2.393 1.00 0.00 H new ATOM 0 HB3 ASN A 20 5.101 5.722 -3.258 1.00 0.00 H new ATOM 0 HD21 ASN A 20 1.161 6.422 -3.865 1.00 0.00 H new ATOM 0 HD22 ASN A 20 2.222 7.470 -2.918 1.00 0.00 H new ATOM 300 N ARG A 21 6.554 6.029 -0.677 1.00 0.00 N ATOM 301 CA ARG A 21 7.972 5.964 -0.343 1.00 0.00 C ATOM 302 C ARG A 21 8.246 4.836 0.648 1.00 0.00 C ATOM 303 O ARG A 21 9.218 4.095 0.507 1.00 0.00 O ATOM 304 CB ARG A 21 8.443 7.297 0.241 1.00 0.00 C ATOM 305 CG ARG A 21 9.868 7.261 0.769 1.00 0.00 C ATOM 306 CD ARG A 21 10.085 8.302 1.856 1.00 0.00 C ATOM 307 NE ARG A 21 11.488 8.396 2.251 1.00 0.00 N ATOM 308 CZ ARG A 21 12.014 9.459 2.848 1.00 0.00 C ATOM 309 NH1 ARG A 21 11.256 10.514 3.119 1.00 0.00 N ATOM 310 NH2 ARG A 21 13.299 9.470 3.177 1.00 0.00 N ATOM 0 H ARG A 21 6.158 6.969 -0.654 1.00 0.00 H new ATOM 0 HA ARG A 21 8.526 5.762 -1.260 1.00 0.00 H new ATOM 0 HB2 ARG A 21 8.368 8.067 -0.527 1.00 0.00 H new ATOM 0 HB3 ARG A 21 7.772 7.587 1.050 1.00 0.00 H new ATOM 0 HG2 ARG A 21 10.086 6.269 1.165 1.00 0.00 H new ATOM 0 HG3 ARG A 21 10.565 7.437 -0.050 1.00 0.00 H new ATOM 0 HD2 ARG A 21 9.742 9.274 1.501 1.00 0.00 H new ATOM 0 HD3 ARG A 21 9.479 8.049 2.726 1.00 0.00 H new ATOM 0 HE ARG A 21 12.097 7.601 2.058 1.00 0.00 H new ATOM 0 HH11 ARG A 21 10.267 10.509 2.869 1.00 0.00 H new ATOM 0 HH12 ARG A 21 11.662 11.329 3.578 1.00 0.00 H new ATOM 0 HH21 ARG A 21 13.885 8.661 2.971 1.00 0.00 H new ATOM 0 HH22 ARG A 21 13.701 10.288 3.636 1.00 0.00 H new ATOM 324 N MET A 22 7.382 4.714 1.651 1.00 0.00 N ATOM 325 CA MET A 22 7.531 3.677 2.665 1.00 0.00 C ATOM 326 C MET A 22 7.428 2.288 2.041 1.00 0.00 C ATOM 327 O MET A 22 8.281 1.429 2.271 1.00 0.00 O ATOM 328 CB MET A 22 6.467 3.840 3.752 1.00 0.00 C ATOM 329 CG MET A 22 6.795 4.925 4.765 1.00 0.00 C ATOM 330 SD MET A 22 5.970 4.669 6.348 1.00 0.00 S ATOM 331 CE MET A 22 4.272 4.468 5.817 1.00 0.00 C ATOM 0 H MET A 22 6.572 5.320 1.783 1.00 0.00 H new ATOM 0 HA MET A 22 8.518 3.782 3.114 1.00 0.00 H new ATOM 0 HB2 MET A 22 5.511 4.070 3.282 1.00 0.00 H new ATOM 0 HB3 MET A 22 6.345 2.891 4.275 1.00 0.00 H new ATOM 0 HG2 MET A 22 7.873 4.956 4.922 1.00 0.00 H new ATOM 0 HG3 MET A 22 6.504 5.894 4.360 1.00 0.00 H new ATOM 0 HE1 MET A 22 3.608 4.567 6.676 1.00 0.00 H new ATOM 0 HE2 MET A 22 4.028 5.233 5.079 1.00 0.00 H new ATOM 0 HE3 MET A 22 4.144 3.481 5.372 1.00 0.00 H new ATOM 341 N LEU A 23 6.381 2.075 1.253 1.00 0.00 N ATOM 342 CA LEU A 23 6.167 0.790 0.596 1.00 0.00 C ATOM 343 C LEU A 23 7.458 0.280 -0.036 1.00 0.00 C ATOM 344 O LEU A 23 7.858 -0.863 0.184 1.00 0.00 O ATOM 345 CB LEU A 23 5.078 0.915 -0.471 1.00 0.00 C ATOM 346 CG LEU A 23 3.652 1.105 0.045 1.00 0.00 C ATOM 347 CD1 LEU A 23 2.737 1.573 -1.076 1.00 0.00 C ATOM 348 CD2 LEU A 23 3.129 -0.186 0.658 1.00 0.00 C ATOM 0 H LEU A 23 5.667 2.775 1.053 1.00 0.00 H new ATOM 0 HA LEU A 23 5.846 0.073 1.351 1.00 0.00 H new ATOM 0 HB2 LEU A 23 5.325 1.758 -1.116 1.00 0.00 H new ATOM 0 HB3 LEU A 23 5.102 0.020 -1.093 1.00 0.00 H new ATOM 0 HG LEU A 23 3.666 1.872 0.820 1.00 0.00 H new ATOM 0 HD11 LEU A 23 1.726 1.703 -0.690 1.00 0.00 H new ATOM 0 HD12 LEU A 23 3.100 2.522 -1.470 1.00 0.00 H new ATOM 0 HD13 LEU A 23 2.728 0.829 -1.873 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.113 -0.031 1.020 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.130 -0.973 -0.096 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.769 -0.479 1.490 1.00 0.00 H new ATOM 360 N GLN A 24 8.106 1.136 -0.819 1.00 0.00 N ATOM 361 CA GLN A 24 9.353 0.772 -1.482 1.00 0.00 C ATOM 362 C GLN A 24 10.434 0.434 -0.460 1.00 0.00 C ATOM 363 O GLN A 24 11.130 -0.572 -0.589 1.00 0.00 O ATOM 364 CB GLN A 24 9.827 1.911 -2.385 1.00 0.00 C ATOM 365 CG GLN A 24 8.851 2.250 -3.500 1.00 0.00 C ATOM 366 CD GLN A 24 8.536 1.058 -4.382 1.00 0.00 C ATOM 367 OE1 GLN A 24 7.785 0.163 -3.992 1.00 0.00 O ATOM 368 NE2 GLN A 24 9.110 1.040 -5.580 1.00 0.00 N ATOM 0 H GLN A 24 7.788 2.086 -1.010 1.00 0.00 H new ATOM 0 HA GLN A 24 9.166 -0.112 -2.092 1.00 0.00 H new ATOM 0 HB2 GLN A 24 9.994 2.800 -1.777 1.00 0.00 H new ATOM 0 HB3 GLN A 24 10.787 1.640 -2.824 1.00 0.00 H new ATOM 0 HG2 GLN A 24 7.926 2.630 -3.065 1.00 0.00 H new ATOM 0 HG3 GLN A 24 9.268 3.050 -4.112 1.00 0.00 H new ATOM 0 HE21 GLN A 24 9.726 1.803 -5.862 1.00 0.00 H new ATOM 0 HE22 GLN A 24 8.935 0.263 -6.218 1.00 0.00 H new ATOM 377 N GLU A 25 10.568 1.282 0.555 1.00 0.00 N ATOM 378 CA GLU A 25 11.565 1.073 1.598 1.00 0.00 C ATOM 379 C GLU A 25 11.391 -0.295 2.250 1.00 0.00 C ATOM 380 O GLU A 25 12.353 -1.050 2.400 1.00 0.00 O ATOM 381 CB GLU A 25 11.465 2.172 2.658 1.00 0.00 C ATOM 382 CG GLU A 25 12.075 3.494 2.224 1.00 0.00 C ATOM 383 CD GLU A 25 12.486 4.360 3.399 1.00 0.00 C ATOM 384 OE1 GLU A 25 11.901 4.197 4.490 1.00 0.00 O ATOM 385 OE2 GLU A 25 13.392 5.202 3.227 1.00 0.00 O ATOM 0 H GLU A 25 9.999 2.120 0.677 1.00 0.00 H new ATOM 0 HA GLU A 25 12.551 1.113 1.136 1.00 0.00 H new ATOM 0 HB2 GLU A 25 10.416 2.330 2.907 1.00 0.00 H new ATOM 0 HB3 GLU A 25 11.961 1.834 3.568 1.00 0.00 H new ATOM 0 HG2 GLU A 25 12.946 3.300 1.598 1.00 0.00 H new ATOM 0 HG3 GLU A 25 11.356 4.038 1.611 1.00 0.00 H new ATOM 392 N ASP A 26 10.160 -0.608 2.636 1.00 0.00 N ATOM 393 CA ASP A 26 9.859 -1.886 3.272 1.00 0.00 C ATOM 394 C ASP A 26 9.202 -2.844 2.283 1.00 0.00 C ATOM 395 O ASP A 26 8.091 -2.617 1.805 1.00 0.00 O ATOM 396 CB ASP A 26 8.945 -1.675 4.480 1.00 0.00 C ATOM 397 CG ASP A 26 9.083 -2.780 5.510 1.00 0.00 C ATOM 398 OD1 ASP A 26 10.130 -2.830 6.189 1.00 0.00 O ATOM 399 OD2 ASP A 26 8.145 -3.594 5.636 1.00 0.00 O ATOM 0 H ASP A 26 9.353 0.005 2.520 1.00 0.00 H new ATOM 0 HA ASP A 26 10.798 -2.327 3.608 1.00 0.00 H new ATOM 0 HB2 ASP A 26 9.178 -0.717 4.945 1.00 0.00 H new ATOM 0 HB3 ASP A 26 7.909 -1.623 4.144 1.00 0.00 H new ATOM 404 N PRO A 27 9.906 -3.941 1.966 1.00 0.00 N ATOM 405 CA PRO A 27 9.412 -4.955 1.030 1.00 0.00 C ATOM 406 C PRO A 27 8.243 -5.750 1.602 1.00 0.00 C ATOM 407 O PRO A 27 7.226 -5.945 0.935 1.00 0.00 O ATOM 408 CB PRO A 27 10.625 -5.864 0.819 1.00 0.00 C ATOM 409 CG PRO A 27 11.442 -5.698 2.054 1.00 0.00 C ATOM 410 CD PRO A 27 11.238 -4.276 2.497 1.00 0.00 C ATOM 0 HA PRO A 27 9.031 -4.510 0.111 1.00 0.00 H new ATOM 0 HB2 PRO A 27 10.323 -6.902 0.681 1.00 0.00 H new ATOM 0 HB3 PRO A 27 11.187 -5.575 -0.069 1.00 0.00 H new ATOM 0 HG2 PRO A 27 11.126 -6.397 2.828 1.00 0.00 H new ATOM 0 HG3 PRO A 27 12.495 -5.898 1.855 1.00 0.00 H new ATOM 0 HD2 PRO A 27 11.272 -4.184 3.583 1.00 0.00 H new ATOM 0 HD3 PRO A 27 12.008 -3.616 2.097 1.00 0.00 H new ATOM 418 N VAL A 28 8.394 -6.209 2.840 1.00 0.00 N ATOM 419 CA VAL A 28 7.350 -6.982 3.502 1.00 0.00 C ATOM 420 C VAL A 28 6.012 -6.252 3.456 1.00 0.00 C ATOM 421 O VAL A 28 5.014 -6.792 2.979 1.00 0.00 O ATOM 422 CB VAL A 28 7.713 -7.273 4.970 1.00 0.00 C ATOM 423 CG1 VAL A 28 6.599 -8.053 5.651 1.00 0.00 C ATOM 424 CG2 VAL A 28 9.031 -8.027 5.054 1.00 0.00 C ATOM 0 H VAL A 28 9.230 -6.059 3.405 1.00 0.00 H new ATOM 0 HA VAL A 28 7.264 -7.925 2.962 1.00 0.00 H new ATOM 0 HB VAL A 28 7.831 -6.323 5.492 1.00 0.00 H new ATOM 0 HG11 VAL A 28 6.873 -8.249 6.687 1.00 0.00 H new ATOM 0 HG12 VAL A 28 5.678 -7.471 5.624 1.00 0.00 H new ATOM 0 HG13 VAL A 28 6.446 -8.999 5.131 1.00 0.00 H new ATOM 0 HG21 VAL A 28 9.272 -8.224 6.099 1.00 0.00 H new ATOM 0 HG22 VAL A 28 8.945 -8.972 4.517 1.00 0.00 H new ATOM 0 HG23 VAL A 28 9.823 -7.426 4.606 1.00 0.00 H new ATOM 434 N LEU A 29 5.999 -5.020 3.953 1.00 0.00 N ATOM 435 CA LEU A 29 4.784 -4.214 3.969 1.00 0.00 C ATOM 436 C LEU A 29 4.073 -4.275 2.620 1.00 0.00 C ATOM 437 O LEU A 29 2.870 -4.529 2.552 1.00 0.00 O ATOM 438 CB LEU A 29 5.116 -2.762 4.317 1.00 0.00 C ATOM 439 CG LEU A 29 3.923 -1.813 4.446 1.00 0.00 C ATOM 440 CD1 LEU A 29 3.333 -1.885 5.846 1.00 0.00 C ATOM 441 CD2 LEU A 29 4.338 -0.387 4.113 1.00 0.00 C ATOM 0 H LEU A 29 6.817 -4.558 4.350 1.00 0.00 H new ATOM 0 HA LEU A 29 4.118 -4.620 4.730 1.00 0.00 H new ATOM 0 HB2 LEU A 29 5.666 -2.752 5.258 1.00 0.00 H new ATOM 0 HB3 LEU A 29 5.786 -2.370 3.552 1.00 0.00 H new ATOM 0 HG LEU A 29 3.157 -2.123 3.735 1.00 0.00 H new ATOM 0 HD11 LEU A 29 2.486 -1.203 5.919 1.00 0.00 H new ATOM 0 HD12 LEU A 29 2.999 -2.903 6.048 1.00 0.00 H new ATOM 0 HD13 LEU A 29 4.091 -1.601 6.575 1.00 0.00 H new ATOM 0 HD21 LEU A 29 3.477 0.275 4.210 1.00 0.00 H new ATOM 0 HD22 LEU A 29 5.121 -0.066 4.800 1.00 0.00 H new ATOM 0 HD23 LEU A 29 4.713 -0.347 3.090 1.00 0.00 H new ATOM 453 N PHE A 30 4.825 -4.043 1.550 1.00 0.00 N ATOM 454 CA PHE A 30 4.267 -4.073 0.203 1.00 0.00 C ATOM 455 C PHE A 30 3.504 -5.372 -0.041 1.00 0.00 C ATOM 456 O PHE A 30 2.317 -5.355 -0.364 1.00 0.00 O ATOM 457 CB PHE A 30 5.379 -3.919 -0.837 1.00 0.00 C ATOM 458 CG PHE A 30 4.874 -3.588 -2.212 1.00 0.00 C ATOM 459 CD1 PHE A 30 4.030 -2.507 -2.412 1.00 0.00 C ATOM 460 CD2 PHE A 30 5.241 -4.358 -3.303 1.00 0.00 C ATOM 461 CE1 PHE A 30 3.563 -2.200 -3.676 1.00 0.00 C ATOM 462 CE2 PHE A 30 4.778 -4.055 -4.570 1.00 0.00 C ATOM 463 CZ PHE A 30 3.937 -2.975 -4.756 1.00 0.00 C ATOM 0 H PHE A 30 5.822 -3.832 1.589 1.00 0.00 H new ATOM 0 HA PHE A 30 3.571 -3.239 0.107 1.00 0.00 H new ATOM 0 HB2 PHE A 30 6.063 -3.135 -0.512 1.00 0.00 H new ATOM 0 HB3 PHE A 30 5.953 -4.844 -0.883 1.00 0.00 H new ATOM 0 HD1 PHE A 30 3.734 -1.898 -1.571 1.00 0.00 H new ATOM 0 HD2 PHE A 30 5.896 -5.205 -3.162 1.00 0.00 H new ATOM 0 HE1 PHE A 30 2.906 -1.355 -3.819 1.00 0.00 H new ATOM 0 HE2 PHE A 30 5.073 -4.662 -5.413 1.00 0.00 H new ATOM 0 HZ PHE A 30 3.573 -2.737 -5.744 1.00 0.00 H new ATOM 473 N GLN A 31 4.197 -6.496 0.114 1.00 0.00 N ATOM 474 CA GLN A 31 3.586 -7.804 -0.090 1.00 0.00 C ATOM 475 C GLN A 31 2.213 -7.873 0.571 1.00 0.00 C ATOM 476 O GLN A 31 1.203 -8.108 -0.094 1.00 0.00 O ATOM 477 CB GLN A 31 4.489 -8.905 0.467 1.00 0.00 C ATOM 478 CG GLN A 31 3.853 -10.286 0.439 1.00 0.00 C ATOM 479 CD GLN A 31 3.048 -10.532 -0.822 1.00 0.00 C ATOM 480 OE1 GLN A 31 1.890 -10.945 -0.762 1.00 0.00 O ATOM 481 NE2 GLN A 31 3.659 -10.278 -1.974 1.00 0.00 N ATOM 0 H GLN A 31 5.181 -6.527 0.380 1.00 0.00 H new ATOM 0 HA GLN A 31 3.461 -7.955 -1.162 1.00 0.00 H new ATOM 0 HB2 GLN A 31 5.415 -8.929 -0.107 1.00 0.00 H new ATOM 0 HB3 GLN A 31 4.757 -8.658 1.494 1.00 0.00 H new ATOM 0 HG2 GLN A 31 4.633 -11.043 0.521 1.00 0.00 H new ATOM 0 HG3 GLN A 31 3.205 -10.401 1.308 1.00 0.00 H new ATOM 0 HE21 GLN A 31 4.620 -9.937 -1.977 1.00 0.00 H new ATOM 0 HE22 GLN A 31 3.167 -10.424 -2.855 1.00 0.00 H new ATOM 490 N LEU A 32 2.183 -7.666 1.883 1.00 0.00 N ATOM 491 CA LEU A 32 0.934 -7.705 2.635 1.00 0.00 C ATOM 492 C LEU A 32 -0.130 -6.837 1.970 1.00 0.00 C ATOM 493 O LEU A 32 -1.290 -7.234 1.860 1.00 0.00 O ATOM 494 CB LEU A 32 1.166 -7.236 4.073 1.00 0.00 C ATOM 495 CG LEU A 32 1.544 -8.322 5.080 1.00 0.00 C ATOM 496 CD1 LEU A 32 0.471 -9.398 5.132 1.00 0.00 C ATOM 497 CD2 LEU A 32 2.894 -8.929 4.729 1.00 0.00 C ATOM 0 H LEU A 32 3.009 -7.469 2.448 1.00 0.00 H new ATOM 0 HA LEU A 32 0.579 -8.736 2.648 1.00 0.00 H new ATOM 0 HB2 LEU A 32 1.955 -6.484 4.066 1.00 0.00 H new ATOM 0 HB3 LEU A 32 0.259 -6.743 4.424 1.00 0.00 H new ATOM 0 HG LEU A 32 1.620 -7.865 6.067 1.00 0.00 H new ATOM 0 HD11 LEU A 32 0.757 -10.163 5.854 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -0.477 -8.952 5.432 1.00 0.00 H new ATOM 0 HD13 LEU A 32 0.363 -9.852 4.147 1.00 0.00 H new ATOM 0 HD21 LEU A 32 3.147 -9.700 5.457 1.00 0.00 H new ATOM 0 HD22 LEU A 32 2.847 -9.371 3.734 1.00 0.00 H new ATOM 0 HD23 LEU A 32 3.658 -8.151 4.745 1.00 0.00 H new ATOM 509 N TYR A 33 0.274 -5.651 1.528 1.00 0.00 N ATOM 510 CA TYR A 33 -0.644 -4.726 0.874 1.00 0.00 C ATOM 511 C TYR A 33 -1.192 -5.325 -0.418 1.00 0.00 C ATOM 512 O TYR A 33 -2.356 -5.122 -0.766 1.00 0.00 O ATOM 513 CB TYR A 33 0.060 -3.401 0.576 1.00 0.00 C ATOM 514 CG TYR A 33 -0.613 -2.588 -0.507 1.00 0.00 C ATOM 515 CD1 TYR A 33 -0.405 -2.875 -1.850 1.00 0.00 C ATOM 516 CD2 TYR A 33 -1.458 -1.533 -0.185 1.00 0.00 C ATOM 517 CE1 TYR A 33 -1.017 -2.134 -2.842 1.00 0.00 C ATOM 518 CE2 TYR A 33 -2.076 -0.787 -1.171 1.00 0.00 C ATOM 519 CZ TYR A 33 -1.852 -1.091 -2.497 1.00 0.00 C ATOM 520 OH TYR A 33 -2.466 -0.352 -3.482 1.00 0.00 O ATOM 0 H TYR A 33 1.231 -5.308 1.611 1.00 0.00 H new ATOM 0 HA TYR A 33 -1.478 -4.542 1.551 1.00 0.00 H new ATOM 0 HB2 TYR A 33 0.103 -2.808 1.490 1.00 0.00 H new ATOM 0 HB3 TYR A 33 1.089 -3.605 0.279 1.00 0.00 H new ATOM 0 HD1 TYR A 33 0.247 -3.692 -2.123 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -1.635 -1.292 0.853 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -0.843 -2.370 -3.882 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -2.731 0.029 -0.904 1.00 0.00 H new ATOM 0 HH TYR A 33 -3.021 0.343 -3.071 1.00 0.00 H new ATOM 530 N LYS A 34 -0.346 -6.066 -1.125 1.00 0.00 N ATOM 531 CA LYS A 34 -0.743 -6.698 -2.378 1.00 0.00 C ATOM 532 C LYS A 34 -1.643 -7.902 -2.118 1.00 0.00 C ATOM 533 O LYS A 34 -2.781 -7.950 -2.585 1.00 0.00 O ATOM 534 CB LYS A 34 0.493 -7.132 -3.168 1.00 0.00 C ATOM 535 CG LYS A 34 1.370 -5.974 -3.612 1.00 0.00 C ATOM 536 CD LYS A 34 2.467 -6.435 -4.557 1.00 0.00 C ATOM 537 CE LYS A 34 3.522 -7.254 -3.829 1.00 0.00 C ATOM 538 NZ LYS A 34 4.399 -7.996 -4.776 1.00 0.00 N ATOM 0 H LYS A 34 0.620 -6.244 -0.851 1.00 0.00 H new ATOM 0 HA LYS A 34 -1.302 -5.968 -2.963 1.00 0.00 H new ATOM 0 HB2 LYS A 34 1.086 -7.811 -2.555 1.00 0.00 H new ATOM 0 HB3 LYS A 34 0.174 -7.692 -4.047 1.00 0.00 H new ATOM 0 HG2 LYS A 34 0.756 -5.220 -4.106 1.00 0.00 H new ATOM 0 HG3 LYS A 34 1.817 -5.499 -2.739 1.00 0.00 H new ATOM 0 HD2 LYS A 34 2.031 -7.031 -5.359 1.00 0.00 H new ATOM 0 HD3 LYS A 34 2.935 -5.568 -5.023 1.00 0.00 H new ATOM 0 HE2 LYS A 34 4.131 -6.594 -3.211 1.00 0.00 H new ATOM 0 HE3 LYS A 34 3.034 -7.960 -3.157 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 5.104 -8.542 -4.241 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 3.822 -8.644 -5.349 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 4.885 -7.321 -5.401 1.00 0.00 H new ATOM 552 N ASP A 35 -1.126 -8.870 -1.370 1.00 0.00 N ATOM 553 CA ASP A 35 -1.884 -10.073 -1.046 1.00 0.00 C ATOM 554 C ASP A 35 -3.338 -9.731 -0.733 1.00 0.00 C ATOM 555 O ASP A 35 -4.237 -10.547 -0.941 1.00 0.00 O ATOM 556 CB ASP A 35 -1.250 -10.796 0.143 1.00 0.00 C ATOM 557 CG ASP A 35 -1.858 -12.165 0.379 1.00 0.00 C ATOM 558 OD1 ASP A 35 -3.037 -12.229 0.784 1.00 0.00 O ATOM 559 OD2 ASP A 35 -1.153 -13.173 0.160 1.00 0.00 O ATOM 0 H ASP A 35 -0.185 -8.845 -0.977 1.00 0.00 H new ATOM 0 HA ASP A 35 -1.863 -10.731 -1.915 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -0.179 -10.902 -0.029 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -1.370 -10.189 1.040 1.00 0.00 H new ATOM 564 N LEU A 36 -3.561 -8.522 -0.232 1.00 0.00 N ATOM 565 CA LEU A 36 -4.906 -8.072 0.111 1.00 0.00 C ATOM 566 C LEU A 36 -5.482 -7.187 -0.991 1.00 0.00 C ATOM 567 O LEU A 36 -6.510 -7.509 -1.586 1.00 0.00 O ATOM 568 CB LEU A 36 -4.888 -7.308 1.436 1.00 0.00 C ATOM 569 CG LEU A 36 -4.162 -7.993 2.595 1.00 0.00 C ATOM 570 CD1 LEU A 36 -3.832 -6.988 3.687 1.00 0.00 C ATOM 571 CD2 LEU A 36 -5.004 -9.132 3.153 1.00 0.00 C ATOM 0 H LEU A 36 -2.828 -7.835 -0.054 1.00 0.00 H new ATOM 0 HA LEU A 36 -5.541 -8.952 0.215 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -4.424 -6.336 1.266 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -5.918 -7.121 1.739 1.00 0.00 H new ATOM 0 HG LEU A 36 -3.228 -8.409 2.218 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -3.316 -7.494 4.503 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -3.190 -6.207 3.280 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -4.753 -6.542 4.062 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -4.472 -9.608 3.977 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -5.954 -8.739 3.514 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -5.189 -9.866 2.369 1.00 0.00 H new ATOM 583 N VAL A 37 -4.810 -6.072 -1.258 1.00 0.00 N ATOM 584 CA VAL A 37 -5.253 -5.142 -2.291 1.00 0.00 C ATOM 585 C VAL A 37 -5.149 -5.770 -3.676 1.00 0.00 C ATOM 586 O VAL A 37 -6.139 -5.863 -4.403 1.00 0.00 O ATOM 587 CB VAL A 37 -4.428 -3.841 -2.265 1.00 0.00 C ATOM 588 CG1 VAL A 37 -4.919 -2.877 -3.334 1.00 0.00 C ATOM 589 CG2 VAL A 37 -4.489 -3.199 -0.888 1.00 0.00 C ATOM 0 H VAL A 37 -3.957 -5.790 -0.774 1.00 0.00 H new ATOM 0 HA VAL A 37 -6.296 -4.906 -2.080 1.00 0.00 H new ATOM 0 HB VAL A 37 -3.388 -4.086 -2.480 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -4.325 -1.964 -3.301 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -4.818 -3.340 -4.316 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -5.966 -2.635 -3.153 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -3.901 -2.281 -0.888 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -5.525 -2.966 -0.641 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -4.085 -3.889 -0.147 1.00 0.00 H new ATOM 599 N VAL A 38 -3.944 -6.199 -4.037 1.00 0.00 N ATOM 600 CA VAL A 38 -3.711 -6.820 -5.335 1.00 0.00 C ATOM 601 C VAL A 38 -4.602 -8.042 -5.529 1.00 0.00 C ATOM 602 O VAL A 38 -4.753 -8.542 -6.643 1.00 0.00 O ATOM 603 CB VAL A 38 -2.238 -7.241 -5.500 1.00 0.00 C ATOM 604 CG1 VAL A 38 -2.072 -8.140 -6.716 1.00 0.00 C ATOM 605 CG2 VAL A 38 -1.343 -6.016 -5.606 1.00 0.00 C ATOM 0 H VAL A 38 -3.114 -6.128 -3.449 1.00 0.00 H new ATOM 0 HA VAL A 38 -3.955 -6.073 -6.091 1.00 0.00 H new ATOM 0 HB VAL A 38 -1.939 -7.806 -4.617 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -1.025 -8.427 -6.816 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -2.683 -9.034 -6.594 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -2.388 -7.604 -7.611 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -0.306 -6.332 -5.722 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -1.640 -5.422 -6.470 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -1.440 -5.415 -4.702 1.00 0.00 H new ATOM 615 N SER A 39 -5.190 -8.517 -4.436 1.00 0.00 N ATOM 616 CA SER A 39 -6.065 -9.683 -4.484 1.00 0.00 C ATOM 617 C SER A 39 -7.529 -9.261 -4.559 1.00 0.00 C ATOM 618 O SER A 39 -8.427 -10.040 -4.239 1.00 0.00 O ATOM 619 CB SER A 39 -5.839 -10.567 -3.256 1.00 0.00 C ATOM 620 OG SER A 39 -6.402 -11.854 -3.444 1.00 0.00 O ATOM 0 H SER A 39 -5.077 -8.113 -3.506 1.00 0.00 H new ATOM 0 HA SER A 39 -5.823 -10.252 -5.382 1.00 0.00 H new ATOM 0 HB2 SER A 39 -4.770 -10.659 -3.062 1.00 0.00 H new ATOM 0 HB3 SER A 39 -6.283 -10.097 -2.379 1.00 0.00 H new ATOM 0 HG SER A 39 -7.304 -11.765 -3.818 1.00 0.00 H new ATOM 626 N GLN A 40 -7.761 -8.023 -4.983 1.00 0.00 N ATOM 627 CA GLN A 40 -9.115 -7.496 -5.099 1.00 0.00 C ATOM 628 C GLN A 40 -9.957 -7.888 -3.889 1.00 0.00 C ATOM 629 O GLN A 40 -11.167 -8.091 -4.000 1.00 0.00 O ATOM 630 CB GLN A 40 -9.775 -8.006 -6.381 1.00 0.00 C ATOM 631 CG GLN A 40 -10.095 -9.492 -6.351 1.00 0.00 C ATOM 632 CD GLN A 40 -11.120 -9.890 -7.395 1.00 0.00 C ATOM 633 OE1 GLN A 40 -12.308 -9.592 -7.259 1.00 0.00 O ATOM 634 NE2 GLN A 40 -10.667 -10.565 -8.444 1.00 0.00 N ATOM 0 H GLN A 40 -7.028 -7.366 -5.252 1.00 0.00 H new ATOM 0 HA GLN A 40 -9.053 -6.409 -5.139 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -10.695 -7.448 -6.553 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -9.116 -7.802 -7.225 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -9.179 -10.060 -6.512 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -10.467 -9.760 -5.362 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -9.675 -10.790 -8.516 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -11.311 -10.858 -9.179 1.00 0.00 H new ATOM 643 N VAL A 41 -9.310 -7.994 -2.733 1.00 0.00 N ATOM 644 CA VAL A 41 -9.999 -8.362 -1.501 1.00 0.00 C ATOM 645 C VAL A 41 -10.414 -7.124 -0.714 1.00 0.00 C ATOM 646 O VAL A 41 -11.476 -7.100 -0.091 1.00 0.00 O ATOM 647 CB VAL A 41 -9.115 -9.253 -0.608 1.00 0.00 C ATOM 648 CG1 VAL A 41 -9.706 -9.360 0.790 1.00 0.00 C ATOM 649 CG2 VAL A 41 -8.946 -10.630 -1.232 1.00 0.00 C ATOM 0 H VAL A 41 -8.309 -7.830 -2.623 1.00 0.00 H new ATOM 0 HA VAL A 41 -10.889 -8.921 -1.790 1.00 0.00 H new ATOM 0 HB VAL A 41 -8.130 -8.793 -0.526 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -9.068 -9.993 1.407 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -9.771 -8.367 1.235 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -10.703 -9.797 0.731 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -8.319 -11.247 -0.588 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -9.923 -11.100 -1.345 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -8.475 -10.531 -2.210 1.00 0.00 H new ATOM 659 N ILE A 42 -9.571 -6.098 -0.747 1.00 0.00 N ATOM 660 CA ILE A 42 -9.851 -4.857 -0.037 1.00 0.00 C ATOM 661 C ILE A 42 -9.409 -3.646 -0.852 1.00 0.00 C ATOM 662 O ILE A 42 -8.764 -3.786 -1.891 1.00 0.00 O ATOM 663 CB ILE A 42 -9.151 -4.822 1.335 1.00 0.00 C ATOM 664 CG1 ILE A 42 -7.654 -5.093 1.175 1.00 0.00 C ATOM 665 CG2 ILE A 42 -9.782 -5.836 2.277 1.00 0.00 C ATOM 666 CD1 ILE A 42 -6.849 -4.788 2.419 1.00 0.00 C ATOM 0 H ILE A 42 -8.688 -6.102 -1.258 1.00 0.00 H new ATOM 0 HA ILE A 42 -10.930 -4.817 0.114 1.00 0.00 H new ATOM 0 HB ILE A 42 -9.276 -3.829 1.766 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -7.509 -6.139 0.906 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -7.271 -4.495 0.348 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -9.277 -5.800 3.242 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -10.838 -5.600 2.411 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -9.684 -6.836 1.854 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -5.797 -5.003 2.233 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -6.964 -3.735 2.678 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -7.206 -5.405 3.244 1.00 0.00 H new ATOM 678 N SER A 43 -9.758 -2.457 -0.372 1.00 0.00 N ATOM 679 CA SER A 43 -9.399 -1.220 -1.056 1.00 0.00 C ATOM 680 C SER A 43 -8.244 -0.521 -0.345 1.00 0.00 C ATOM 681 O SER A 43 -8.187 -0.488 0.884 1.00 0.00 O ATOM 682 CB SER A 43 -10.607 -0.285 -1.133 1.00 0.00 C ATOM 683 OG SER A 43 -10.980 0.173 0.155 1.00 0.00 O ATOM 0 H SER A 43 -10.289 -2.324 0.488 1.00 0.00 H new ATOM 0 HA SER A 43 -9.080 -1.473 -2.067 1.00 0.00 H new ATOM 0 HB2 SER A 43 -10.372 0.567 -1.771 1.00 0.00 H new ATOM 0 HB3 SER A 43 -11.446 -0.807 -1.594 1.00 0.00 H new ATOM 0 HG SER A 43 -11.753 0.770 0.079 1.00 0.00 H new ATOM 689 N ALA A 44 -7.327 0.038 -1.127 1.00 0.00 N ATOM 690 CA ALA A 44 -6.175 0.738 -0.573 1.00 0.00 C ATOM 691 C ALA A 44 -6.550 1.493 0.697 1.00 0.00 C ATOM 692 O ALA A 44 -5.783 1.527 1.659 1.00 0.00 O ATOM 693 CB ALA A 44 -5.592 1.693 -1.605 1.00 0.00 C ATOM 0 H ALA A 44 -7.359 0.020 -2.146 1.00 0.00 H new ATOM 0 HA ALA A 44 -5.420 -0.004 -0.313 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -4.732 2.209 -1.178 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -5.278 1.131 -2.484 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -6.348 2.424 -1.893 1.00 0.00 H new ATOM 699 N GLU A 45 -7.734 2.097 0.693 1.00 0.00 N ATOM 700 CA GLU A 45 -8.209 2.853 1.847 1.00 0.00 C ATOM 701 C GLU A 45 -8.252 1.974 3.093 1.00 0.00 C ATOM 702 O GLU A 45 -7.781 2.368 4.159 1.00 0.00 O ATOM 703 CB GLU A 45 -9.597 3.432 1.568 1.00 0.00 C ATOM 704 CG GLU A 45 -9.567 4.766 0.842 1.00 0.00 C ATOM 705 CD GLU A 45 -10.852 5.552 1.011 1.00 0.00 C ATOM 706 OE1 GLU A 45 -11.937 4.938 0.937 1.00 0.00 O ATOM 707 OE2 GLU A 45 -10.773 6.781 1.218 1.00 0.00 O ATOM 0 H GLU A 45 -8.381 2.078 -0.095 1.00 0.00 H new ATOM 0 HA GLU A 45 -7.512 3.671 2.026 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -10.166 2.717 0.974 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -10.127 3.554 2.513 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -8.731 5.359 1.214 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -9.388 4.594 -0.219 1.00 0.00 H new ATOM 714 N GLU A 46 -8.822 0.781 2.949 1.00 0.00 N ATOM 715 CA GLU A 46 -8.929 -0.153 4.063 1.00 0.00 C ATOM 716 C GLU A 46 -7.561 -0.411 4.690 1.00 0.00 C ATOM 717 O GLU A 46 -7.406 -0.366 5.910 1.00 0.00 O ATOM 718 CB GLU A 46 -9.544 -1.473 3.594 1.00 0.00 C ATOM 719 CG GLU A 46 -10.218 -2.260 4.706 1.00 0.00 C ATOM 720 CD GLU A 46 -11.290 -1.460 5.419 1.00 0.00 C ATOM 721 OE1 GLU A 46 -12.326 -1.163 4.789 1.00 0.00 O ATOM 722 OE2 GLU A 46 -11.093 -1.131 6.608 1.00 0.00 O ATOM 0 H GLU A 46 -9.216 0.439 2.072 1.00 0.00 H new ATOM 0 HA GLU A 46 -9.577 0.294 4.817 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -10.275 -1.266 2.812 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -8.764 -2.089 3.146 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -10.662 -3.164 4.289 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -9.466 -2.578 5.428 1.00 0.00 H new ATOM 729 N PHE A 47 -6.572 -0.683 3.845 1.00 0.00 N ATOM 730 CA PHE A 47 -5.217 -0.950 4.314 1.00 0.00 C ATOM 731 C PHE A 47 -4.603 0.299 4.940 1.00 0.00 C ATOM 732 O PHE A 47 -4.240 0.301 6.117 1.00 0.00 O ATOM 733 CB PHE A 47 -4.342 -1.439 3.159 1.00 0.00 C ATOM 734 CG PHE A 47 -2.970 -1.874 3.589 1.00 0.00 C ATOM 735 CD1 PHE A 47 -2.782 -3.088 4.229 1.00 0.00 C ATOM 736 CD2 PHE A 47 -1.868 -1.067 3.354 1.00 0.00 C ATOM 737 CE1 PHE A 47 -1.521 -3.491 4.626 1.00 0.00 C ATOM 738 CE2 PHE A 47 -0.604 -1.465 3.748 1.00 0.00 C ATOM 739 CZ PHE A 47 -0.431 -2.678 4.386 1.00 0.00 C ATOM 0 H PHE A 47 -6.683 -0.724 2.832 1.00 0.00 H new ATOM 0 HA PHE A 47 -5.269 -1.728 5.075 1.00 0.00 H new ATOM 0 HB2 PHE A 47 -4.840 -2.273 2.664 1.00 0.00 H new ATOM 0 HB3 PHE A 47 -4.247 -0.641 2.422 1.00 0.00 H new ATOM 0 HD1 PHE A 47 -3.631 -3.727 4.420 1.00 0.00 H new ATOM 0 HD2 PHE A 47 -1.998 -0.117 2.858 1.00 0.00 H new ATOM 0 HE1 PHE A 47 -1.388 -4.440 5.123 1.00 0.00 H new ATOM 0 HE2 PHE A 47 0.247 -0.828 3.557 1.00 0.00 H new ATOM 0 HZ PHE A 47 0.555 -2.990 4.697 1.00 0.00 H new ATOM 749 N TRP A 48 -4.488 1.356 4.146 1.00 0.00 N ATOM 750 CA TRP A 48 -3.917 2.611 4.621 1.00 0.00 C ATOM 751 C TRP A 48 -4.730 3.175 5.781 1.00 0.00 C ATOM 752 O TRP A 48 -4.250 4.021 6.534 1.00 0.00 O ATOM 753 CB TRP A 48 -3.855 3.631 3.482 1.00 0.00 C ATOM 754 CG TRP A 48 -2.795 3.325 2.468 1.00 0.00 C ATOM 755 CD1 TRP A 48 -2.961 3.212 1.117 1.00 0.00 C ATOM 756 CD2 TRP A 48 -1.406 3.092 2.724 1.00 0.00 C ATOM 757 NE1 TRP A 48 -1.759 2.923 0.518 1.00 0.00 N ATOM 758 CE2 TRP A 48 -0.789 2.845 1.482 1.00 0.00 C ATOM 759 CE3 TRP A 48 -0.623 3.071 3.881 1.00 0.00 C ATOM 760 CZ2 TRP A 48 0.573 2.578 1.368 1.00 0.00 C ATOM 761 CZ3 TRP A 48 0.729 2.806 3.766 1.00 0.00 C ATOM 762 CH2 TRP A 48 1.316 2.563 2.517 1.00 0.00 C ATOM 0 H TRP A 48 -4.783 1.370 3.170 1.00 0.00 H new ATOM 0 HA TRP A 48 -2.906 2.410 4.975 1.00 0.00 H new ATOM 0 HB2 TRP A 48 -4.824 3.668 2.984 1.00 0.00 H new ATOM 0 HB3 TRP A 48 -3.673 4.621 3.900 1.00 0.00 H new ATOM 0 HD1 TRP A 48 -3.899 3.332 0.596 1.00 0.00 H new ATOM 0 HE1 TRP A 48 -1.613 2.788 -0.482 1.00 0.00 H new ATOM 0 HE3 TRP A 48 -1.066 3.258 4.848 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 1.027 2.389 0.406 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 1.343 2.786 4.654 1.00 0.00 H new ATOM 0 HH2 TRP A 48 2.375 2.360 2.460 1.00 0.00 H new ATOM 773 N ALA A 49 -5.963 2.699 5.920 1.00 0.00 N ATOM 774 CA ALA A 49 -6.842 3.154 6.990 1.00 0.00 C ATOM 775 C ALA A 49 -6.344 2.675 8.350 1.00 0.00 C ATOM 776 O ALA A 49 -6.208 3.464 9.284 1.00 0.00 O ATOM 777 CB ALA A 49 -8.264 2.673 6.747 1.00 0.00 C ATOM 0 H ALA A 49 -6.376 1.998 5.305 1.00 0.00 H new ATOM 0 HA ALA A 49 -6.836 4.244 6.993 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -8.909 3.021 7.554 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -8.625 3.070 5.798 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -8.279 1.584 6.714 1.00 0.00 H new