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= -0.104 K(o=-0.1,f=-0.67) USER MOD Single : A 22 MET CE :methyl 168:sc= -0.0632 (180deg=-0.379) USER MOD Single : A 24 GLN : amide:sc= -0.0499 X(o=-0.05,f=0) USER MOD Single : A 31 GLN : amide:sc= -2.54! C(o=-2.5!,f=-5.4!) USER MOD Single : A 33 TYR OH : rot 30:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 SER OG : rot -36:sc= 0.552 USER MOD Single : A 40 GLN : amide:sc= -0.0861 K(o=-0.086,f=-1.8!) USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 264 N LYS A 19 3.130 7.465 1.378 1.00 0.00 N ATOM 265 CA LYS A 19 2.840 6.037 1.325 1.00 0.00 C ATOM 266 C LYS A 19 3.788 5.325 0.364 1.00 0.00 C ATOM 267 O LYS A 19 4.155 4.171 0.581 1.00 0.00 O ATOM 268 CB LYS A 19 1.391 5.805 0.893 1.00 0.00 C ATOM 269 CG LYS A 19 0.369 6.325 1.889 1.00 0.00 C ATOM 270 CD LYS A 19 -1.022 6.387 1.280 1.00 0.00 C ATOM 271 CE LYS A 19 -1.925 7.340 2.048 1.00 0.00 C ATOM 272 NZ LYS A 19 -3.351 7.202 1.642 1.00 0.00 N ATOM 0 HA LYS A 19 2.985 5.625 2.324 1.00 0.00 H new ATOM 0 HB2 LYS A 19 1.226 6.288 -0.070 1.00 0.00 H new ATOM 0 HB3 LYS A 19 1.231 4.737 0.745 1.00 0.00 H new ATOM 0 HG2 LYS A 19 0.354 5.679 2.767 1.00 0.00 H new ATOM 0 HG3 LYS A 19 0.663 7.318 2.228 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -0.951 6.709 0.241 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -1.463 5.390 1.276 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -1.831 7.147 3.117 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -1.597 8.366 1.880 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -3.934 7.868 2.188 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -3.445 7.411 0.628 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -3.672 6.230 1.826 1.00 0.00 H new ATOM 286 N ASN A 20 4.182 6.022 -0.697 1.00 0.00 N ATOM 287 CA ASN A 20 5.088 5.456 -1.690 1.00 0.00 C ATOM 288 C ASN A 20 6.476 5.236 -1.096 1.00 0.00 C ATOM 289 O ASN A 20 7.022 4.135 -1.161 1.00 0.00 O ATOM 290 CB ASN A 20 5.182 6.377 -2.908 1.00 0.00 C ATOM 291 CG ASN A 20 4.139 6.053 -3.960 1.00 0.00 C ATOM 292 OD1 ASN A 20 3.897 4.886 -4.271 1.00 0.00 O ATOM 293 ND2 ASN A 20 3.515 7.086 -4.513 1.00 0.00 N ATOM 0 H ASN A 20 3.888 6.979 -0.891 1.00 0.00 H new ATOM 0 HA ASN A 20 4.689 4.491 -2.003 1.00 0.00 H new ATOM 0 HB2 ASN A 20 5.062 7.412 -2.588 1.00 0.00 H new ATOM 0 HB3 ASN A 20 6.176 6.293 -3.348 1.00 0.00 H new ATOM 0 HD21 ASN A 20 2.803 6.929 -5.226 1.00 0.00 H new ATOM 0 HD22 ASN A 20 3.748 8.036 -4.225 1.00 0.00 H new ATOM 300 N ARG A 21 7.040 6.291 -0.518 1.00 0.00 N ATOM 301 CA ARG A 21 8.365 6.214 0.086 1.00 0.00 C ATOM 302 C ARG A 21 8.400 5.156 1.185 1.00 0.00 C ATOM 303 O ARG A 21 9.471 4.735 1.622 1.00 0.00 O ATOM 304 CB ARG A 21 8.768 7.573 0.660 1.00 0.00 C ATOM 305 CG ARG A 21 10.267 7.733 0.853 1.00 0.00 C ATOM 306 CD ARG A 21 10.688 9.191 0.763 1.00 0.00 C ATOM 307 NE ARG A 21 10.959 9.598 -0.614 1.00 0.00 N ATOM 308 CZ ARG A 21 12.037 9.224 -1.292 1.00 0.00 C ATOM 309 NH1 ARG A 21 12.942 8.438 -0.725 1.00 0.00 N ATOM 310 NH2 ARG A 21 12.213 9.635 -2.542 1.00 0.00 N ATOM 0 H ARG A 21 6.600 7.209 -0.455 1.00 0.00 H new ATOM 0 HA ARG A 21 9.075 5.931 -0.691 1.00 0.00 H new ATOM 0 HB2 ARG A 21 8.410 8.359 -0.005 1.00 0.00 H new ATOM 0 HB3 ARG A 21 8.270 7.715 1.619 1.00 0.00 H new ATOM 0 HG2 ARG A 21 10.555 7.329 1.824 1.00 0.00 H new ATOM 0 HG3 ARG A 21 10.796 7.153 0.097 1.00 0.00 H new ATOM 0 HD2 ARG A 21 9.903 9.822 1.180 1.00 0.00 H new ATOM 0 HD3 ARG A 21 11.579 9.349 1.370 1.00 0.00 H new ATOM 0 HE ARG A 21 10.283 10.203 -1.080 1.00 0.00 H new ATOM 0 HH11 ARG A 21 12.811 8.119 0.235 1.00 0.00 H new ATOM 0 HH12 ARG A 21 13.769 8.152 -1.249 1.00 0.00 H new ATOM 0 HH21 ARG A 21 11.519 10.239 -2.983 1.00 0.00 H new ATOM 0 HH22 ARG A 21 13.042 9.347 -3.062 1.00 0.00 H new ATOM 324 N MET A 22 7.221 4.731 1.628 1.00 0.00 N ATOM 325 CA MET A 22 7.117 3.722 2.676 1.00 0.00 C ATOM 326 C MET A 22 7.119 2.317 2.080 1.00 0.00 C ATOM 327 O MET A 22 7.815 1.426 2.568 1.00 0.00 O ATOM 328 CB MET A 22 5.845 3.938 3.498 1.00 0.00 C ATOM 329 CG MET A 22 5.810 5.273 4.224 1.00 0.00 C ATOM 330 SD MET A 22 4.179 5.660 4.888 1.00 0.00 S ATOM 331 CE MET A 22 3.888 4.228 5.925 1.00 0.00 C ATOM 0 H MET A 22 6.325 5.069 1.278 1.00 0.00 H new ATOM 0 HA MET A 22 7.984 3.822 3.329 1.00 0.00 H new ATOM 0 HB2 MET A 22 4.980 3.870 2.838 1.00 0.00 H new ATOM 0 HB3 MET A 22 5.753 3.134 4.228 1.00 0.00 H new ATOM 0 HG2 MET A 22 6.535 5.259 5.038 1.00 0.00 H new ATOM 0 HG3 MET A 22 6.116 6.063 3.538 1.00 0.00 H new ATOM 0 HE1 MET A 22 3.026 4.412 6.566 1.00 0.00 H new ATOM 0 HE2 MET A 22 3.695 3.358 5.298 1.00 0.00 H new ATOM 0 HE3 MET A 22 4.766 4.042 6.543 1.00 0.00 H new ATOM 341 N LEU A 23 6.336 2.127 1.024 1.00 0.00 N ATOM 342 CA LEU A 23 6.248 0.830 0.361 1.00 0.00 C ATOM 343 C LEU A 23 7.604 0.410 -0.197 1.00 0.00 C ATOM 344 O LEU A 23 7.948 -0.772 -0.192 1.00 0.00 O ATOM 345 CB LEU A 23 5.214 0.880 -0.765 1.00 0.00 C ATOM 346 CG LEU A 23 3.749 0.790 -0.336 1.00 0.00 C ATOM 347 CD1 LEU A 23 2.829 0.978 -1.532 1.00 0.00 C ATOM 348 CD2 LEU A 23 3.474 -0.542 0.346 1.00 0.00 C ATOM 0 H LEU A 23 5.753 2.854 0.608 1.00 0.00 H new ATOM 0 HA LEU A 23 5.936 0.092 1.100 1.00 0.00 H new ATOM 0 HB2 LEU A 23 5.353 1.809 -1.318 1.00 0.00 H new ATOM 0 HB3 LEU A 23 5.420 0.063 -1.457 1.00 0.00 H new ATOM 0 HG LEU A 23 3.550 1.589 0.378 1.00 0.00 H new ATOM 0 HD11 LEU A 23 1.791 0.911 -1.207 1.00 0.00 H new ATOM 0 HD12 LEU A 23 3.007 1.957 -1.978 1.00 0.00 H new ATOM 0 HD13 LEU A 23 3.029 0.202 -2.270 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.427 -0.589 0.645 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.691 -1.356 -0.345 1.00 0.00 H new ATOM 0 HD23 LEU A 23 4.107 -0.637 1.228 1.00 0.00 H new ATOM 360 N GLN A 24 8.369 1.385 -0.674 1.00 0.00 N ATOM 361 CA GLN A 24 9.689 1.116 -1.234 1.00 0.00 C ATOM 362 C GLN A 24 10.691 0.788 -0.132 1.00 0.00 C ATOM 363 O GLN A 24 11.633 0.026 -0.345 1.00 0.00 O ATOM 364 CB GLN A 24 10.178 2.318 -2.044 1.00 0.00 C ATOM 365 CG GLN A 24 10.817 3.404 -1.195 1.00 0.00 C ATOM 366 CD GLN A 24 11.519 4.458 -2.027 1.00 0.00 C ATOM 367 OE1 GLN A 24 12.748 4.500 -2.089 1.00 0.00 O ATOM 368 NE2 GLN A 24 10.741 5.318 -2.674 1.00 0.00 N ATOM 0 H GLN A 24 8.099 2.368 -0.684 1.00 0.00 H new ATOM 0 HA GLN A 24 9.607 0.252 -1.894 1.00 0.00 H new ATOM 0 HB2 GLN A 24 10.900 1.976 -2.786 1.00 0.00 H new ATOM 0 HB3 GLN A 24 9.337 2.744 -2.591 1.00 0.00 H new ATOM 0 HG2 GLN A 24 10.050 3.880 -0.584 1.00 0.00 H new ATOM 0 HG3 GLN A 24 11.534 2.950 -0.511 1.00 0.00 H new ATOM 0 HE21 GLN A 24 9.727 5.247 -2.595 1.00 0.00 H new ATOM 0 HE22 GLN A 24 11.158 6.049 -3.250 1.00 0.00 H new ATOM 377 N GLU A 25 10.480 1.370 1.045 1.00 0.00 N ATOM 378 CA GLU A 25 11.367 1.140 2.179 1.00 0.00 C ATOM 379 C GLU A 25 11.107 -0.228 2.804 1.00 0.00 C ATOM 380 O GLU A 25 12.040 -0.982 3.082 1.00 0.00 O ATOM 381 CB GLU A 25 11.182 2.237 3.230 1.00 0.00 C ATOM 382 CG GLU A 25 11.948 3.512 2.921 1.00 0.00 C ATOM 383 CD GLU A 25 11.804 4.558 4.009 1.00 0.00 C ATOM 384 OE1 GLU A 25 10.673 4.752 4.500 1.00 0.00 O ATOM 385 OE2 GLU A 25 12.824 5.181 4.370 1.00 0.00 O ATOM 0 H GLU A 25 9.704 2.003 1.237 1.00 0.00 H new ATOM 0 HA GLU A 25 12.394 1.165 1.815 1.00 0.00 H new ATOM 0 HB2 GLU A 25 10.121 2.472 3.314 1.00 0.00 H new ATOM 0 HB3 GLU A 25 11.502 1.857 4.200 1.00 0.00 H new ATOM 0 HG2 GLU A 25 13.003 3.274 2.789 1.00 0.00 H new ATOM 0 HG3 GLU A 25 11.593 3.925 1.977 1.00 0.00 H new ATOM 392 N ASP A 26 9.835 -0.539 3.024 1.00 0.00 N ATOM 393 CA ASP A 26 9.451 -1.815 3.616 1.00 0.00 C ATOM 394 C ASP A 26 8.930 -2.774 2.550 1.00 0.00 C ATOM 395 O ASP A 26 7.893 -2.545 1.927 1.00 0.00 O ATOM 396 CB ASP A 26 8.386 -1.603 4.693 1.00 0.00 C ATOM 397 CG ASP A 26 8.371 -2.717 5.720 1.00 0.00 C ATOM 398 OD1 ASP A 26 7.810 -3.793 5.422 1.00 0.00 O ATOM 399 OD2 ASP A 26 8.922 -2.514 6.823 1.00 0.00 O ATOM 0 H ASP A 26 9.052 0.075 2.801 1.00 0.00 H new ATOM 0 HA ASP A 26 10.337 -2.255 4.074 1.00 0.00 H new ATOM 0 HB2 ASP A 26 8.566 -0.652 5.195 1.00 0.00 H new ATOM 0 HB3 ASP A 26 7.406 -1.534 4.222 1.00 0.00 H new ATOM 404 N PRO A 27 9.666 -3.874 2.332 1.00 0.00 N ATOM 405 CA PRO A 27 9.298 -4.889 1.340 1.00 0.00 C ATOM 406 C PRO A 27 8.060 -5.680 1.752 1.00 0.00 C ATOM 407 O PRO A 27 7.248 -6.063 0.910 1.00 0.00 O ATOM 408 CB PRO A 27 10.525 -5.803 1.296 1.00 0.00 C ATOM 409 CG PRO A 27 11.170 -5.636 2.628 1.00 0.00 C ATOM 410 CD PRO A 27 10.913 -4.212 3.037 1.00 0.00 C ATOM 0 HA PRO A 27 9.045 -4.445 0.377 1.00 0.00 H new ATOM 0 HB2 PRO A 27 10.240 -6.840 1.122 1.00 0.00 H new ATOM 0 HB3 PRO A 27 11.202 -5.519 0.490 1.00 0.00 H new ATOM 0 HG2 PRO A 27 10.751 -6.332 3.354 1.00 0.00 H new ATOM 0 HG3 PRO A 27 12.239 -5.839 2.572 1.00 0.00 H new ATOM 0 HD2 PRO A 27 10.802 -4.118 4.117 1.00 0.00 H new ATOM 0 HD3 PRO A 27 11.732 -3.555 2.742 1.00 0.00 H new ATOM 418 N VAL A 28 7.922 -5.919 3.052 1.00 0.00 N ATOM 419 CA VAL A 28 6.782 -6.663 3.576 1.00 0.00 C ATOM 420 C VAL A 28 5.486 -5.879 3.398 1.00 0.00 C ATOM 421 O VAL A 28 4.479 -6.419 2.938 1.00 0.00 O ATOM 422 CB VAL A 28 6.967 -6.996 5.068 1.00 0.00 C ATOM 423 CG1 VAL A 28 5.756 -7.747 5.601 1.00 0.00 C ATOM 424 CG2 VAL A 28 8.240 -7.801 5.280 1.00 0.00 C ATOM 0 H VAL A 28 8.585 -5.608 3.762 1.00 0.00 H new ATOM 0 HA VAL A 28 6.722 -7.592 3.009 1.00 0.00 H new ATOM 0 HB VAL A 28 7.059 -6.062 5.623 1.00 0.00 H new ATOM 0 HG11 VAL A 28 5.904 -7.974 6.657 1.00 0.00 H new ATOM 0 HG12 VAL A 28 4.865 -7.130 5.484 1.00 0.00 H new ATOM 0 HG13 VAL A 28 5.630 -8.676 5.044 1.00 0.00 H new ATOM 0 HG21 VAL A 28 8.355 -8.028 6.340 1.00 0.00 H new ATOM 0 HG22 VAL A 28 8.181 -8.731 4.715 1.00 0.00 H new ATOM 0 HG23 VAL A 28 9.098 -7.222 4.938 1.00 0.00 H new ATOM 434 N LEU A 29 5.518 -4.603 3.764 1.00 0.00 N ATOM 435 CA LEU A 29 4.346 -3.743 3.645 1.00 0.00 C ATOM 436 C LEU A 29 3.661 -3.940 2.296 1.00 0.00 C ATOM 437 O LEU A 29 2.447 -4.132 2.227 1.00 0.00 O ATOM 438 CB LEU A 29 4.746 -2.276 3.817 1.00 0.00 C ATOM 439 CG LEU A 29 3.598 -1.266 3.837 1.00 0.00 C ATOM 440 CD1 LEU A 29 2.823 -1.363 5.142 1.00 0.00 C ATOM 441 CD2 LEU A 29 4.127 0.146 3.632 1.00 0.00 C ATOM 0 H LEU A 29 6.343 -4.141 4.146 1.00 0.00 H new ATOM 0 HA LEU A 29 3.643 -4.017 4.432 1.00 0.00 H new ATOM 0 HB2 LEU A 29 5.305 -2.179 4.748 1.00 0.00 H new ATOM 0 HB3 LEU A 29 5.425 -2.008 3.008 1.00 0.00 H new ATOM 0 HG LEU A 29 2.919 -1.501 3.018 1.00 0.00 H new ATOM 0 HD11 LEU A 29 2.010 -0.637 5.137 1.00 0.00 H new ATOM 0 HD12 LEU A 29 2.412 -2.367 5.247 1.00 0.00 H new ATOM 0 HD13 LEU A 29 3.491 -1.155 5.978 1.00 0.00 H new ATOM 0 HD21 LEU A 29 3.296 0.852 3.649 1.00 0.00 H new ATOM 0 HD22 LEU A 29 4.828 0.391 4.430 1.00 0.00 H new ATOM 0 HD23 LEU A 29 4.636 0.208 2.670 1.00 0.00 H new ATOM 453 N PHE A 30 4.448 -3.892 1.226 1.00 0.00 N ATOM 454 CA PHE A 30 3.918 -4.067 -0.121 1.00 0.00 C ATOM 455 C PHE A 30 3.214 -5.414 -0.258 1.00 0.00 C ATOM 456 O PHE A 30 2.102 -5.494 -0.778 1.00 0.00 O ATOM 457 CB PHE A 30 5.043 -3.959 -1.152 1.00 0.00 C ATOM 458 CG PHE A 30 4.557 -3.646 -2.539 1.00 0.00 C ATOM 459 CD1 PHE A 30 3.753 -2.542 -2.772 1.00 0.00 C ATOM 460 CD2 PHE A 30 4.904 -4.456 -3.608 1.00 0.00 C ATOM 461 CE1 PHE A 30 3.305 -2.250 -4.047 1.00 0.00 C ATOM 462 CE2 PHE A 30 4.458 -4.169 -4.885 1.00 0.00 C ATOM 463 CZ PHE A 30 3.657 -3.066 -5.104 1.00 0.00 C ATOM 0 H PHE A 30 5.455 -3.733 1.266 1.00 0.00 H new ATOM 0 HA PHE A 30 3.190 -3.277 -0.304 1.00 0.00 H new ATOM 0 HB2 PHE A 30 5.741 -3.183 -0.837 1.00 0.00 H new ATOM 0 HB3 PHE A 30 5.597 -4.897 -1.173 1.00 0.00 H new ATOM 0 HD1 PHE A 30 3.473 -1.902 -1.948 1.00 0.00 H new ATOM 0 HD2 PHE A 30 5.529 -5.321 -3.442 1.00 0.00 H new ATOM 0 HE1 PHE A 30 2.681 -1.385 -4.216 1.00 0.00 H new ATOM 0 HE2 PHE A 30 4.736 -4.807 -5.711 1.00 0.00 H new ATOM 0 HZ PHE A 30 3.306 -2.842 -6.101 1.00 0.00 H new ATOM 473 N GLN A 31 3.872 -6.469 0.212 1.00 0.00 N ATOM 474 CA GLN A 31 3.310 -7.813 0.140 1.00 0.00 C ATOM 475 C GLN A 31 1.886 -7.837 0.685 1.00 0.00 C ATOM 476 O GLN A 31 0.929 -8.057 -0.059 1.00 0.00 O ATOM 477 CB GLN A 31 4.185 -8.796 0.921 1.00 0.00 C ATOM 478 CG GLN A 31 3.980 -10.246 0.516 1.00 0.00 C ATOM 479 CD GLN A 31 2.520 -10.589 0.290 1.00 0.00 C ATOM 480 OE1 GLN A 31 1.722 -10.606 1.227 1.00 0.00 O ATOM 481 NE2 GLN A 31 2.163 -10.863 -0.960 1.00 0.00 N ATOM 0 H GLN A 31 4.794 -6.419 0.646 1.00 0.00 H new ATOM 0 HA GLN A 31 3.283 -8.114 -0.907 1.00 0.00 H new ATOM 0 HB2 GLN A 31 5.232 -8.532 0.776 1.00 0.00 H new ATOM 0 HB3 GLN A 31 3.974 -8.691 1.985 1.00 0.00 H new ATOM 0 HG2 GLN A 31 4.542 -10.447 -0.396 1.00 0.00 H new ATOM 0 HG3 GLN A 31 4.386 -10.896 1.291 1.00 0.00 H new ATOM 0 HE21 GLN A 31 2.858 -10.837 -1.706 1.00 0.00 H new ATOM 0 HE22 GLN A 31 1.194 -11.099 -1.173 1.00 0.00 H new ATOM 490 N LEU A 32 1.752 -7.610 1.987 1.00 0.00 N ATOM 491 CA LEU A 32 0.444 -7.606 2.632 1.00 0.00 C ATOM 492 C LEU A 32 -0.565 -6.807 1.814 1.00 0.00 C ATOM 493 O LEU A 32 -1.684 -7.260 1.574 1.00 0.00 O ATOM 494 CB LEU A 32 0.550 -7.023 4.042 1.00 0.00 C ATOM 495 CG LEU A 32 1.302 -7.875 5.066 1.00 0.00 C ATOM 496 CD1 LEU A 32 1.968 -6.991 6.109 1.00 0.00 C ATOM 497 CD2 LEU A 32 0.358 -8.867 5.730 1.00 0.00 C ATOM 0 H LEU A 32 2.533 -7.426 2.617 1.00 0.00 H new ATOM 0 HA LEU A 32 0.096 -8.637 2.697 1.00 0.00 H new ATOM 0 HB2 LEU A 32 1.041 -6.052 3.976 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -0.458 -6.846 4.417 1.00 0.00 H new ATOM 0 HG LEU A 32 2.078 -8.435 4.545 1.00 0.00 H new ATOM 0 HD11 LEU A 32 2.498 -7.614 6.829 1.00 0.00 H new ATOM 0 HD12 LEU A 32 2.675 -6.320 5.620 1.00 0.00 H new ATOM 0 HD13 LEU A 32 1.209 -6.404 6.626 1.00 0.00 H new ATOM 0 HD21 LEU A 32 0.910 -9.465 6.455 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -0.440 -8.326 6.238 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -0.073 -9.522 4.973 1.00 0.00 H new ATOM 509 N TYR A 33 -0.160 -5.616 1.386 1.00 0.00 N ATOM 510 CA TYR A 33 -1.028 -4.753 0.594 1.00 0.00 C ATOM 511 C TYR A 33 -1.544 -5.485 -0.641 1.00 0.00 C ATOM 512 O TYR A 33 -2.694 -5.312 -1.046 1.00 0.00 O ATOM 513 CB TYR A 33 -0.279 -3.488 0.174 1.00 0.00 C ATOM 514 CG TYR A 33 -0.964 -2.717 -0.932 1.00 0.00 C ATOM 515 CD1 TYR A 33 -1.023 -3.221 -2.225 1.00 0.00 C ATOM 516 CD2 TYR A 33 -1.554 -1.483 -0.683 1.00 0.00 C ATOM 517 CE1 TYR A 33 -1.647 -2.520 -3.238 1.00 0.00 C ATOM 518 CE2 TYR A 33 -2.182 -0.776 -1.689 1.00 0.00 C ATOM 519 CZ TYR A 33 -2.225 -1.298 -2.965 1.00 0.00 C ATOM 520 OH TYR A 33 -2.849 -0.597 -3.971 1.00 0.00 O ATOM 0 H TYR A 33 0.764 -5.227 1.574 1.00 0.00 H new ATOM 0 HA TYR A 33 -1.881 -4.474 1.212 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -0.165 -2.838 1.042 1.00 0.00 H new ATOM 0 HB3 TYR A 33 0.724 -3.762 -0.153 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -0.573 -4.178 -2.442 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -1.521 -1.070 0.314 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -1.682 -2.926 -4.238 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -2.637 0.180 -1.478 1.00 0.00 H new ATOM 0 HH TYR A 33 -3.216 -1.225 -4.628 1.00 0.00 H new ATOM 530 N LYS A 34 -0.685 -6.306 -1.237 1.00 0.00 N ATOM 531 CA LYS A 34 -1.052 -7.068 -2.425 1.00 0.00 C ATOM 532 C LYS A 34 -1.926 -8.262 -2.057 1.00 0.00 C ATOM 533 O LYS A 34 -3.100 -8.320 -2.422 1.00 0.00 O ATOM 534 CB LYS A 34 0.204 -7.547 -3.156 1.00 0.00 C ATOM 535 CG LYS A 34 1.000 -6.423 -3.798 1.00 0.00 C ATOM 536 CD LYS A 34 2.217 -6.954 -4.537 1.00 0.00 C ATOM 537 CE LYS A 34 3.269 -7.480 -3.572 1.00 0.00 C ATOM 538 NZ LYS A 34 4.440 -8.057 -4.290 1.00 0.00 N ATOM 0 H LYS A 34 0.271 -6.461 -0.916 1.00 0.00 H new ATOM 0 HA LYS A 34 -1.622 -6.414 -3.085 1.00 0.00 H new ATOM 0 HB2 LYS A 34 0.844 -8.078 -2.451 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -0.084 -8.262 -3.926 1.00 0.00 H new ATOM 0 HG2 LYS A 34 0.363 -5.874 -4.492 1.00 0.00 H new ATOM 0 HG3 LYS A 34 1.318 -5.717 -3.031 1.00 0.00 H new ATOM 0 HD2 LYS A 34 1.913 -7.751 -5.215 1.00 0.00 H new ATOM 0 HD3 LYS A 34 2.647 -6.161 -5.149 1.00 0.00 H new ATOM 0 HE2 LYS A 34 3.603 -6.671 -2.923 1.00 0.00 H new ATOM 0 HE3 LYS A 34 2.825 -8.241 -2.930 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 5.135 -8.405 -3.598 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 4.125 -8.846 -4.890 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 4.879 -7.324 -4.883 1.00 0.00 H new ATOM 552 N ASP A 35 -1.346 -9.212 -1.331 1.00 0.00 N ATOM 553 CA ASP A 35 -2.073 -10.405 -0.912 1.00 0.00 C ATOM 554 C ASP A 35 -3.503 -10.056 -0.510 1.00 0.00 C ATOM 555 O ASP A 35 -4.405 -10.890 -0.599 1.00 0.00 O ATOM 556 CB ASP A 35 -1.353 -11.083 0.255 1.00 0.00 C ATOM 557 CG ASP A 35 -2.118 -12.276 0.793 1.00 0.00 C ATOM 558 OD1 ASP A 35 -2.414 -13.197 0.003 1.00 0.00 O ATOM 559 OD2 ASP A 35 -2.421 -12.288 2.005 1.00 0.00 O ATOM 0 H ASP A 35 -0.375 -9.179 -1.021 1.00 0.00 H new ATOM 0 HA ASP A 35 -2.109 -11.094 -1.756 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -0.364 -11.406 -0.070 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -1.204 -10.359 1.056 1.00 0.00 H new ATOM 564 N LEU A 36 -3.702 -8.820 -0.066 1.00 0.00 N ATOM 565 CA LEU A 36 -5.023 -8.361 0.350 1.00 0.00 C ATOM 566 C LEU A 36 -5.715 -7.599 -0.775 1.00 0.00 C ATOM 567 O LEU A 36 -6.785 -7.992 -1.239 1.00 0.00 O ATOM 568 CB LEU A 36 -4.907 -7.470 1.589 1.00 0.00 C ATOM 569 CG LEU A 36 -4.288 -8.120 2.827 1.00 0.00 C ATOM 570 CD1 LEU A 36 -3.770 -7.057 3.784 1.00 0.00 C ATOM 571 CD2 LEU A 36 -5.301 -9.018 3.522 1.00 0.00 C ATOM 0 H LEU A 36 -2.966 -8.118 0.015 1.00 0.00 H new ATOM 0 HA LEU A 36 -5.625 -9.237 0.593 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -4.313 -6.594 1.328 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -5.903 -7.113 1.850 1.00 0.00 H new ATOM 0 HG LEU A 36 -3.446 -8.735 2.509 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -3.333 -7.537 4.659 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -3.011 -6.455 3.283 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -4.594 -6.415 4.096 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -4.842 -9.472 4.401 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -6.163 -8.425 3.828 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -5.624 -9.801 2.836 1.00 0.00 H new ATOM 583 N VAL A 37 -5.095 -6.507 -1.211 1.00 0.00 N ATOM 584 CA VAL A 37 -5.650 -5.691 -2.285 1.00 0.00 C ATOM 585 C VAL A 37 -5.634 -6.443 -3.611 1.00 0.00 C ATOM 586 O VAL A 37 -6.670 -6.610 -4.255 1.00 0.00 O ATOM 587 CB VAL A 37 -4.871 -4.372 -2.447 1.00 0.00 C ATOM 588 CG1 VAL A 37 -5.533 -3.486 -3.492 1.00 0.00 C ATOM 589 CG2 VAL A 37 -4.765 -3.649 -1.113 1.00 0.00 C ATOM 0 H VAL A 37 -4.209 -6.167 -0.837 1.00 0.00 H new ATOM 0 HA VAL A 37 -6.680 -5.465 -2.011 1.00 0.00 H new ATOM 0 HB VAL A 37 -3.863 -4.605 -2.789 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -4.969 -2.559 -3.593 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -5.552 -4.005 -4.450 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -6.553 -3.258 -3.183 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -4.212 -2.719 -1.246 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -5.764 -3.426 -0.739 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -4.243 -4.283 -0.396 1.00 0.00 H new ATOM 599 N VAL A 38 -4.452 -6.897 -4.014 1.00 0.00 N ATOM 600 CA VAL A 38 -4.301 -7.634 -5.263 1.00 0.00 C ATOM 601 C VAL A 38 -5.183 -8.877 -5.278 1.00 0.00 C ATOM 602 O VAL A 38 -5.596 -9.345 -6.339 1.00 0.00 O ATOM 603 CB VAL A 38 -2.837 -8.054 -5.494 1.00 0.00 C ATOM 604 CG1 VAL A 38 -2.754 -9.142 -6.554 1.00 0.00 C ATOM 605 CG2 VAL A 38 -1.993 -6.850 -5.886 1.00 0.00 C ATOM 0 H VAL A 38 -3.584 -6.767 -3.494 1.00 0.00 H new ATOM 0 HA VAL A 38 -4.610 -6.963 -6.065 1.00 0.00 H new ATOM 0 HB VAL A 38 -2.442 -8.458 -4.562 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -1.712 -9.426 -6.703 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -3.324 -10.012 -6.228 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -3.166 -8.769 -7.491 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -0.962 -7.165 -6.045 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -2.385 -6.414 -6.805 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -2.027 -6.107 -5.089 1.00 0.00 H new ATOM 615 N SER A 39 -5.469 -9.407 -4.093 1.00 0.00 N ATOM 616 CA SER A 39 -6.300 -10.599 -3.969 1.00 0.00 C ATOM 617 C SER A 39 -7.781 -10.231 -3.968 1.00 0.00 C ATOM 618 O SER A 39 -8.645 -11.095 -3.822 1.00 0.00 O ATOM 619 CB SER A 39 -5.951 -11.359 -2.688 1.00 0.00 C ATOM 620 OG SER A 39 -6.616 -12.609 -2.639 1.00 0.00 O ATOM 0 H SER A 39 -5.138 -9.030 -3.205 1.00 0.00 H new ATOM 0 HA SER A 39 -6.103 -11.240 -4.828 1.00 0.00 H new ATOM 0 HB2 SER A 39 -4.873 -11.515 -2.636 1.00 0.00 H new ATOM 0 HB3 SER A 39 -6.229 -10.761 -1.820 1.00 0.00 H new ATOM 0 HG SER A 39 -7.509 -12.520 -3.032 1.00 0.00 H new ATOM 626 N GLN A 40 -8.064 -8.943 -4.132 1.00 0.00 N ATOM 627 CA GLN A 40 -9.439 -8.460 -4.150 1.00 0.00 C ATOM 628 C GLN A 40 -10.122 -8.711 -2.809 1.00 0.00 C ATOM 629 O GLN A 40 -11.272 -9.147 -2.758 1.00 0.00 O ATOM 630 CB GLN A 40 -10.227 -9.139 -5.271 1.00 0.00 C ATOM 631 CG GLN A 40 -9.630 -8.921 -6.652 1.00 0.00 C ATOM 632 CD GLN A 40 -10.676 -8.935 -7.749 1.00 0.00 C ATOM 633 OE1 GLN A 40 -11.846 -9.230 -7.503 1.00 0.00 O ATOM 634 NE2 GLN A 40 -10.260 -8.615 -8.969 1.00 0.00 N ATOM 0 H GLN A 40 -7.360 -8.216 -4.254 1.00 0.00 H new ATOM 0 HA GLN A 40 -9.417 -7.385 -4.331 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -10.278 -10.209 -5.071 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -11.250 -8.764 -5.263 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -9.104 -7.967 -6.669 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -8.890 -9.697 -6.851 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -9.281 -8.377 -9.128 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -10.920 -8.607 -9.747 1.00 0.00 H new ATOM 643 N VAL A 41 -9.405 -8.433 -1.725 1.00 0.00 N ATOM 644 CA VAL A 41 -9.941 -8.628 -0.383 1.00 0.00 C ATOM 645 C VAL A 41 -10.328 -7.298 0.253 1.00 0.00 C ATOM 646 O VAL A 41 -11.282 -7.223 1.027 1.00 0.00 O ATOM 647 CB VAL A 41 -8.927 -9.345 0.528 1.00 0.00 C ATOM 648 CG1 VAL A 41 -9.518 -9.570 1.912 1.00 0.00 C ATOM 649 CG2 VAL A 41 -8.490 -10.663 -0.095 1.00 0.00 C ATOM 0 H VAL A 41 -8.451 -8.072 -1.750 1.00 0.00 H new ATOM 0 HA VAL A 41 -10.830 -9.251 -0.485 1.00 0.00 H new ATOM 0 HB VAL A 41 -8.047 -8.710 0.634 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -8.787 -10.078 2.542 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -9.776 -8.609 2.358 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -10.415 -10.184 1.829 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -7.774 -11.156 0.562 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -9.359 -11.306 -0.232 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -8.024 -10.472 -1.062 1.00 0.00 H new ATOM 659 N ILE A 42 -9.581 -6.250 -0.079 1.00 0.00 N ATOM 660 CA ILE A 42 -9.846 -4.922 0.459 1.00 0.00 C ATOM 661 C ILE A 42 -9.359 -3.836 -0.494 1.00 0.00 C ATOM 662 O ILE A 42 -8.700 -4.122 -1.493 1.00 0.00 O ATOM 663 CB ILE A 42 -9.175 -4.725 1.831 1.00 0.00 C ATOM 664 CG1 ILE A 42 -7.655 -4.847 1.701 1.00 0.00 C ATOM 665 CG2 ILE A 42 -9.710 -5.738 2.832 1.00 0.00 C ATOM 666 CD1 ILE A 42 -6.908 -4.454 2.956 1.00 0.00 C ATOM 0 H ILE A 42 -8.787 -6.295 -0.718 1.00 0.00 H new ATOM 0 HA ILE A 42 -10.926 -4.840 0.578 1.00 0.00 H new ATOM 0 HB ILE A 42 -9.411 -3.725 2.195 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -7.402 -5.876 1.444 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -7.318 -4.220 0.876 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -9.226 -5.586 3.797 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -10.787 -5.608 2.941 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -9.501 -6.747 2.476 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -5.836 -4.565 2.791 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -7.132 -3.416 3.203 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -7.217 -5.097 3.780 1.00 0.00 H new ATOM 678 N SER A 43 -9.685 -2.587 -0.176 1.00 0.00 N ATOM 679 CA SER A 43 -9.282 -1.457 -1.004 1.00 0.00 C ATOM 680 C SER A 43 -8.029 -0.792 -0.443 1.00 0.00 C ATOM 681 O SER A 43 -7.826 -0.749 0.770 1.00 0.00 O ATOM 682 CB SER A 43 -10.417 -0.435 -1.097 1.00 0.00 C ATOM 683 OG SER A 43 -11.415 -0.863 -2.008 1.00 0.00 O ATOM 0 H SER A 43 -10.227 -2.332 0.650 1.00 0.00 H new ATOM 0 HA SER A 43 -9.057 -1.832 -2.002 1.00 0.00 H new ATOM 0 HB2 SER A 43 -10.859 -0.287 -0.112 1.00 0.00 H new ATOM 0 HB3 SER A 43 -10.018 0.528 -1.416 1.00 0.00 H new ATOM 0 HG SER A 43 -12.130 -0.194 -2.048 1.00 0.00 H new ATOM 689 N ALA A 44 -7.191 -0.275 -1.336 1.00 0.00 N ATOM 690 CA ALA A 44 -5.959 0.390 -0.932 1.00 0.00 C ATOM 691 C ALA A 44 -6.187 1.276 0.288 1.00 0.00 C ATOM 692 O ALA A 44 -5.292 1.454 1.113 1.00 0.00 O ATOM 693 CB ALA A 44 -5.399 1.210 -2.084 1.00 0.00 C ATOM 0 H ALA A 44 -7.343 -0.304 -2.344 1.00 0.00 H new ATOM 0 HA ALA A 44 -5.234 -0.378 -0.661 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -4.479 1.701 -1.768 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -5.188 0.554 -2.929 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -6.128 1.963 -2.383 1.00 0.00 H new ATOM 699 N GLU A 45 -7.392 1.829 0.395 1.00 0.00 N ATOM 700 CA GLU A 45 -7.736 2.698 1.514 1.00 0.00 C ATOM 701 C GLU A 45 -7.783 1.910 2.820 1.00 0.00 C ATOM 702 O GLU A 45 -7.308 2.376 3.855 1.00 0.00 O ATOM 703 CB GLU A 45 -9.085 3.376 1.266 1.00 0.00 C ATOM 704 CG GLU A 45 -9.109 4.244 0.019 1.00 0.00 C ATOM 705 CD GLU A 45 -10.514 4.648 -0.383 1.00 0.00 C ATOM 706 OE1 GLU A 45 -11.205 3.832 -1.028 1.00 0.00 O ATOM 707 OE2 GLU A 45 -10.923 5.781 -0.053 1.00 0.00 O ATOM 0 H GLU A 45 -8.145 1.690 -0.279 1.00 0.00 H new ATOM 0 HA GLU A 45 -6.963 3.462 1.598 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -9.857 2.611 1.181 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -9.338 3.989 2.131 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -8.513 5.140 0.193 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -8.641 3.704 -0.804 1.00 0.00 H new ATOM 714 N GLU A 46 -8.360 0.714 2.762 1.00 0.00 N ATOM 715 CA GLU A 46 -8.471 -0.138 3.940 1.00 0.00 C ATOM 716 C GLU A 46 -7.093 -0.446 4.521 1.00 0.00 C ATOM 717 O GLU A 46 -6.846 -0.233 5.708 1.00 0.00 O ATOM 718 CB GLU A 46 -9.191 -1.442 3.589 1.00 0.00 C ATOM 719 CG GLU A 46 -9.897 -2.085 4.770 1.00 0.00 C ATOM 720 CD GLU A 46 -10.673 -1.083 5.602 1.00 0.00 C ATOM 721 OE1 GLU A 46 -11.453 -0.303 5.015 1.00 0.00 O ATOM 722 OE2 GLU A 46 -10.501 -1.077 6.839 1.00 0.00 O ATOM 0 H GLU A 46 -8.758 0.313 1.912 1.00 0.00 H new ATOM 0 HA GLU A 46 -9.052 0.398 4.690 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -9.921 -1.244 2.804 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -8.468 -2.148 3.181 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -10.578 -2.854 4.406 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -9.161 -2.583 5.401 1.00 0.00 H new ATOM 729 N PHE A 47 -6.200 -0.948 3.675 1.00 0.00 N ATOM 730 CA PHE A 47 -4.848 -1.287 4.103 1.00 0.00 C ATOM 731 C PHE A 47 -4.234 -0.151 4.916 1.00 0.00 C ATOM 732 O PHE A 47 -3.870 -0.332 6.078 1.00 0.00 O ATOM 733 CB PHE A 47 -3.968 -1.594 2.889 1.00 0.00 C ATOM 734 CG PHE A 47 -2.602 -2.102 3.252 1.00 0.00 C ATOM 735 CD1 PHE A 47 -2.421 -3.414 3.657 1.00 0.00 C ATOM 736 CD2 PHE A 47 -1.499 -1.266 3.190 1.00 0.00 C ATOM 737 CE1 PHE A 47 -1.165 -3.885 3.991 1.00 0.00 C ATOM 738 CE2 PHE A 47 -0.240 -1.730 3.523 1.00 0.00 C ATOM 739 CZ PHE A 47 -0.073 -3.041 3.925 1.00 0.00 C ATOM 0 H PHE A 47 -6.388 -1.129 2.689 1.00 0.00 H new ATOM 0 HA PHE A 47 -4.905 -2.173 4.735 1.00 0.00 H new ATOM 0 HB2 PHE A 47 -4.469 -2.335 2.266 1.00 0.00 H new ATOM 0 HB3 PHE A 47 -3.863 -0.690 2.288 1.00 0.00 H new ATOM 0 HD1 PHE A 47 -3.272 -4.077 3.713 1.00 0.00 H new ATOM 0 HD2 PHE A 47 -1.624 -0.240 2.878 1.00 0.00 H new ATOM 0 HE1 PHE A 47 -1.037 -4.911 4.303 1.00 0.00 H new ATOM 0 HE2 PHE A 47 0.612 -1.068 3.469 1.00 0.00 H new ATOM 0 HZ PHE A 47 0.909 -3.406 4.187 1.00 0.00 H new ATOM 749 N TRP A 48 -4.123 1.018 4.296 1.00 0.00 N ATOM 750 CA TRP A 48 -3.552 2.184 4.961 1.00 0.00 C ATOM 751 C TRP A 48 -4.353 2.546 6.207 1.00 0.00 C ATOM 752 O TRP A 48 -3.788 2.767 7.278 1.00 0.00 O ATOM 753 CB TRP A 48 -3.512 3.375 4.002 1.00 0.00 C ATOM 754 CG TRP A 48 -2.558 3.187 2.861 1.00 0.00 C ATOM 755 CD1 TRP A 48 -2.852 3.249 1.529 1.00 0.00 C ATOM 756 CD2 TRP A 48 -1.158 2.904 2.953 1.00 0.00 C ATOM 757 NE1 TRP A 48 -1.719 3.021 0.787 1.00 0.00 N ATOM 758 CE2 TRP A 48 -0.666 2.808 1.636 1.00 0.00 C ATOM 759 CE3 TRP A 48 -0.271 2.724 4.018 1.00 0.00 C ATOM 760 CZ2 TRP A 48 0.672 2.539 1.360 1.00 0.00 C ATOM 761 CZ3 TRP A 48 1.056 2.457 3.742 1.00 0.00 C ATOM 762 CH2 TRP A 48 1.518 2.367 2.422 1.00 0.00 C ATOM 0 H TRP A 48 -4.420 1.184 3.335 1.00 0.00 H new ATOM 0 HA TRP A 48 -2.535 1.937 5.264 1.00 0.00 H new ATOM 0 HB2 TRP A 48 -4.513 3.547 3.605 1.00 0.00 H new ATOM 0 HB3 TRP A 48 -3.231 4.270 4.557 1.00 0.00 H new ATOM 0 HD1 TRP A 48 -3.831 3.448 1.119 1.00 0.00 H new ATOM 0 HE1 TRP A 48 -1.670 3.012 -0.232 1.00 0.00 H new ATOM 0 HE3 TRP A 48 -0.617 2.792 5.039 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 1.030 2.469 0.343 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 1.749 2.315 4.558 1.00 0.00 H new ATOM 0 HH2 TRP A 48 2.562 2.158 2.239 1.00 0.00 H new ATOM 773 N ALA A 49 -5.673 2.605 6.061 1.00 0.00 N ATOM 774 CA ALA A 49 -6.551 2.938 7.175 1.00 0.00 C ATOM 775 C ALA A 49 -6.055 2.308 8.472 1.00 0.00 C ATOM 776 O ALA A 49 -6.148 2.910 9.541 1.00 0.00 O ATOM 777 CB ALA A 49 -7.974 2.489 6.878 1.00 0.00 C ATOM 0 H ALA A 49 -6.157 2.426 5.181 1.00 0.00 H new ATOM 0 HA ALA A 49 -6.542 4.021 7.301 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -8.619 2.744 7.719 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -8.334 2.990 5.979 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -7.990 1.410 6.723 1.00 0.00 H new