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 Set 1.1: A 31 GLN : amide:sc= -0.121 X(o=-0.45,f=-0.16) USER MOD Set 1.2: A 34 LYS NZ :NH3+ -166:sc= -0.333 (180deg=-0.727) USER MOD Single : A 19 LYS NZ :NH3+ -130:sc= -0.121 (180deg=-1.98!) USER MOD Single : A 20 ASN : amide:sc= -0.094 K(o=-0.094,f=-1.2) USER MOD Single : A 22 MET CE :methyl -165:sc= -0.0619 (180deg=-0.509) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=-0.19) USER MOD Single : A 33 TYR OH : rot 50:sc= -1.49 USER MOD Single : A 39 SER OG : rot -27:sc= 0.756 USER MOD Single : A 40 GLN : amide:sc= 0 K(o=0,f=-0.94) USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 264 N LYS A 19 3.235 7.171 1.370 1.00 0.00 N ATOM 265 CA LYS A 19 2.994 5.739 1.246 1.00 0.00 C ATOM 266 C LYS A 19 3.941 5.114 0.226 1.00 0.00 C ATOM 267 O LYS A 19 4.549 4.076 0.485 1.00 0.00 O ATOM 268 CB LYS A 19 1.543 5.478 0.837 1.00 0.00 C ATOM 269 CG LYS A 19 0.526 5.983 1.846 1.00 0.00 C ATOM 270 CD LYS A 19 -0.892 5.866 1.315 1.00 0.00 C ATOM 271 CE LYS A 19 -1.851 6.764 2.082 1.00 0.00 C ATOM 272 NZ LYS A 19 -2.222 6.181 3.401 1.00 0.00 N ATOM 0 HA LYS A 19 3.179 5.280 2.217 1.00 0.00 H new ATOM 0 HB2 LYS A 19 1.354 5.954 -0.125 1.00 0.00 H new ATOM 0 HB3 LYS A 19 1.401 4.406 0.696 1.00 0.00 H new ATOM 0 HG2 LYS A 19 0.617 5.414 2.771 1.00 0.00 H new ATOM 0 HG3 LYS A 19 0.740 7.024 2.089 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -0.909 6.133 0.258 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -1.225 4.831 1.388 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -1.392 7.741 2.233 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -2.752 6.924 1.489 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -3.256 6.195 3.508 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -1.881 5.200 3.455 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -1.788 6.741 4.162 1.00 0.00 H new ATOM 286 N ASN A 20 4.062 5.754 -0.932 1.00 0.00 N ATOM 287 CA ASN A 20 4.936 5.261 -1.990 1.00 0.00 C ATOM 288 C ASN A 20 6.357 5.060 -1.472 1.00 0.00 C ATOM 289 O ASN A 20 6.907 3.961 -1.548 1.00 0.00 O ATOM 290 CB ASN A 20 4.944 6.235 -3.170 1.00 0.00 C ATOM 291 CG ASN A 20 3.868 5.916 -4.190 1.00 0.00 C ATOM 292 OD1 ASN A 20 3.572 4.751 -4.452 1.00 0.00 O ATOM 293 ND2 ASN A 20 3.279 6.954 -4.772 1.00 0.00 N ATOM 0 H ASN A 20 3.566 6.615 -1.162 1.00 0.00 H new ATOM 0 HA ASN A 20 4.551 4.298 -2.326 1.00 0.00 H new ATOM 0 HB2 ASN A 20 4.801 7.250 -2.800 1.00 0.00 H new ATOM 0 HB3 ASN A 20 5.920 6.207 -3.654 1.00 0.00 H new ATOM 0 HD21 ASN A 20 2.549 6.802 -5.468 1.00 0.00 H new ATOM 0 HD22 ASN A 20 3.557 7.903 -4.523 1.00 0.00 H new ATOM 300 N ARG A 21 6.946 6.129 -0.946 1.00 0.00 N ATOM 301 CA ARG A 21 8.303 6.071 -0.416 1.00 0.00 C ATOM 302 C ARG A 21 8.427 4.979 0.642 1.00 0.00 C ATOM 303 O ARG A 21 9.394 4.218 0.652 1.00 0.00 O ATOM 304 CB ARG A 21 8.698 7.423 0.181 1.00 0.00 C ATOM 305 CG ARG A 21 10.015 7.392 0.940 1.00 0.00 C ATOM 306 CD ARG A 21 10.188 8.630 1.806 1.00 0.00 C ATOM 307 NE ARG A 21 11.456 8.617 2.532 1.00 0.00 N ATOM 308 CZ ARG A 21 11.870 9.614 3.305 1.00 0.00 C ATOM 309 NH1 ARG A 21 11.121 10.698 3.452 1.00 0.00 N ATOM 310 NH2 ARG A 21 13.035 9.528 3.933 1.00 0.00 N ATOM 0 H ARG A 21 6.505 7.046 -0.876 1.00 0.00 H new ATOM 0 HA ARG A 21 8.978 5.834 -1.238 1.00 0.00 H new ATOM 0 HB2 ARG A 21 8.768 8.158 -0.621 1.00 0.00 H new ATOM 0 HB3 ARG A 21 7.908 7.758 0.854 1.00 0.00 H new ATOM 0 HG2 ARG A 21 10.055 6.500 1.566 1.00 0.00 H new ATOM 0 HG3 ARG A 21 10.842 7.322 0.233 1.00 0.00 H new ATOM 0 HD2 ARG A 21 10.138 9.521 1.180 1.00 0.00 H new ATOM 0 HD3 ARG A 21 9.364 8.693 2.517 1.00 0.00 H new ATOM 0 HE ARG A 21 12.056 7.797 2.440 1.00 0.00 H new ATOM 0 HH11 ARG A 21 10.224 10.767 2.971 1.00 0.00 H new ATOM 0 HH12 ARG A 21 11.441 11.462 4.046 1.00 0.00 H new ATOM 0 HH21 ARG A 21 13.614 8.695 3.822 1.00 0.00 H new ATOM 0 HH22 ARG A 21 13.352 10.294 4.527 1.00 0.00 H new ATOM 324 N MET A 22 7.442 4.910 1.531 1.00 0.00 N ATOM 325 CA MET A 22 7.441 3.910 2.594 1.00 0.00 C ATOM 326 C MET A 22 7.522 2.501 2.015 1.00 0.00 C ATOM 327 O MET A 22 8.345 1.691 2.440 1.00 0.00 O ATOM 328 CB MET A 22 6.183 4.050 3.453 1.00 0.00 C ATOM 329 CG MET A 22 6.312 5.089 4.555 1.00 0.00 C ATOM 330 SD MET A 22 5.319 4.689 6.006 1.00 0.00 S ATOM 331 CE MET A 22 3.757 4.263 5.241 1.00 0.00 C ATOM 0 H MET A 22 6.635 5.534 1.537 1.00 0.00 H new ATOM 0 HA MET A 22 8.319 4.078 3.218 1.00 0.00 H new ATOM 0 HB2 MET A 22 5.343 4.315 2.811 1.00 0.00 H new ATOM 0 HB3 MET A 22 5.950 3.084 3.901 1.00 0.00 H new ATOM 0 HG2 MET A 22 7.358 5.174 4.848 1.00 0.00 H new ATOM 0 HG3 MET A 22 6.009 6.062 4.169 1.00 0.00 H new ATOM 0 HE1 MET A 22 2.972 4.252 5.998 1.00 0.00 H new ATOM 0 HE2 MET A 22 3.513 5.001 4.476 1.00 0.00 H new ATOM 0 HE3 MET A 22 3.833 3.277 4.783 1.00 0.00 H new ATOM 341 N LEU A 23 6.662 2.216 1.042 1.00 0.00 N ATOM 342 CA LEU A 23 6.636 0.904 0.405 1.00 0.00 C ATOM 343 C LEU A 23 8.022 0.518 -0.103 1.00 0.00 C ATOM 344 O LEU A 23 8.392 -0.655 -0.093 1.00 0.00 O ATOM 345 CB LEU A 23 5.636 0.898 -0.752 1.00 0.00 C ATOM 346 CG LEU A 23 4.164 0.746 -0.366 1.00 0.00 C ATOM 347 CD1 LEU A 23 3.267 1.018 -1.564 1.00 0.00 C ATOM 348 CD2 LEU A 23 3.900 -0.644 0.195 1.00 0.00 C ATOM 0 H LEU A 23 5.974 2.876 0.678 1.00 0.00 H new ATOM 0 HA LEU A 23 6.325 0.171 1.150 1.00 0.00 H new ATOM 0 HB2 LEU A 23 5.751 1.827 -1.310 1.00 0.00 H new ATOM 0 HB3 LEU A 23 5.899 0.085 -1.429 1.00 0.00 H new ATOM 0 HG LEU A 23 3.934 1.478 0.408 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.223 0.905 -1.270 1.00 0.00 H new ATOM 0 HD12 LEU A 23 3.435 2.034 -1.921 1.00 0.00 H new ATOM 0 HD13 LEU A 23 3.498 0.310 -2.360 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.848 -0.734 0.464 1.00 0.00 H new ATOM 0 HD22 LEU A 23 4.147 -1.393 -0.557 1.00 0.00 H new ATOM 0 HD23 LEU A 23 4.516 -0.802 1.080 1.00 0.00 H new ATOM 360 N GLN A 24 8.783 1.514 -0.546 1.00 0.00 N ATOM 361 CA GLN A 24 10.128 1.278 -1.056 1.00 0.00 C ATOM 362 C GLN A 24 11.052 0.784 0.052 1.00 0.00 C ATOM 363 O GLN A 24 11.778 -0.193 -0.123 1.00 0.00 O ATOM 364 CB GLN A 24 10.693 2.558 -1.676 1.00 0.00 C ATOM 365 CG GLN A 24 9.958 3.003 -2.929 1.00 0.00 C ATOM 366 CD GLN A 24 10.777 3.953 -3.780 1.00 0.00 C ATOM 367 OE1 GLN A 24 10.753 5.167 -3.573 1.00 0.00 O ATOM 368 NE2 GLN A 24 11.508 3.405 -4.744 1.00 0.00 N ATOM 0 H GLN A 24 8.491 2.491 -0.562 1.00 0.00 H new ATOM 0 HA GLN A 24 10.068 0.507 -1.824 1.00 0.00 H new ATOM 0 HB2 GLN A 24 10.652 3.358 -0.937 1.00 0.00 H new ATOM 0 HB3 GLN A 24 11.744 2.401 -1.918 1.00 0.00 H new ATOM 0 HG2 GLN A 24 9.694 2.127 -3.521 1.00 0.00 H new ATOM 0 HG3 GLN A 24 9.025 3.489 -2.645 1.00 0.00 H new ATOM 0 HE21 GLN A 24 11.498 2.394 -4.880 1.00 0.00 H new ATOM 0 HE22 GLN A 24 12.080 3.995 -5.349 1.00 0.00 H new ATOM 377 N GLU A 25 11.019 1.468 1.192 1.00 0.00 N ATOM 378 CA GLU A 25 11.855 1.099 2.328 1.00 0.00 C ATOM 379 C GLU A 25 11.382 -0.213 2.948 1.00 0.00 C ATOM 380 O GLU A 25 12.191 -1.046 3.356 1.00 0.00 O ATOM 381 CB GLU A 25 11.842 2.208 3.382 1.00 0.00 C ATOM 382 CG GLU A 25 12.684 3.416 3.005 1.00 0.00 C ATOM 383 CD GLU A 25 12.147 4.707 3.591 1.00 0.00 C ATOM 384 OE1 GLU A 25 10.910 4.849 3.681 1.00 0.00 O ATOM 385 OE2 GLU A 25 12.966 5.575 3.960 1.00 0.00 O ATOM 0 H GLU A 25 10.423 2.280 1.353 1.00 0.00 H new ATOM 0 HA GLU A 25 12.875 0.964 1.967 1.00 0.00 H new ATOM 0 HB2 GLU A 25 10.814 2.530 3.546 1.00 0.00 H new ATOM 0 HB3 GLU A 25 12.204 1.804 4.327 1.00 0.00 H new ATOM 0 HG2 GLU A 25 13.707 3.263 3.349 1.00 0.00 H new ATOM 0 HG3 GLU A 25 12.723 3.503 1.919 1.00 0.00 H new ATOM 392 N ASP A 26 10.067 -0.387 3.016 1.00 0.00 N ATOM 393 CA ASP A 26 9.484 -1.597 3.586 1.00 0.00 C ATOM 394 C ASP A 26 8.857 -2.462 2.498 1.00 0.00 C ATOM 395 O ASP A 26 7.655 -2.402 2.239 1.00 0.00 O ATOM 396 CB ASP A 26 8.434 -1.236 4.638 1.00 0.00 C ATOM 397 CG ASP A 26 8.244 -2.333 5.667 1.00 0.00 C ATOM 398 OD1 ASP A 26 8.405 -3.518 5.308 1.00 0.00 O ATOM 399 OD2 ASP A 26 7.936 -2.005 6.832 1.00 0.00 O ATOM 0 H ASP A 26 9.384 0.294 2.684 1.00 0.00 H new ATOM 0 HA ASP A 26 10.282 -2.166 4.062 1.00 0.00 H new ATOM 0 HB2 ASP A 26 8.731 -0.316 5.142 1.00 0.00 H new ATOM 0 HB3 ASP A 26 7.483 -1.036 4.144 1.00 0.00 H new ATOM 404 N PRO A 27 9.688 -3.288 1.845 1.00 0.00 N ATOM 405 CA PRO A 27 9.237 -4.181 0.774 1.00 0.00 C ATOM 406 C PRO A 27 8.363 -5.316 1.296 1.00 0.00 C ATOM 407 O PRO A 27 7.495 -5.822 0.585 1.00 0.00 O ATOM 408 CB PRO A 27 10.544 -4.733 0.199 1.00 0.00 C ATOM 409 CG PRO A 27 11.522 -4.635 1.318 1.00 0.00 C ATOM 410 CD PRO A 27 11.133 -3.412 2.102 1.00 0.00 C ATOM 0 HA PRO A 27 8.620 -3.661 0.042 1.00 0.00 H new ATOM 0 HB2 PRO A 27 10.426 -5.764 -0.134 1.00 0.00 H new ATOM 0 HB3 PRO A 27 10.872 -4.155 -0.665 1.00 0.00 H new ATOM 0 HG2 PRO A 27 11.489 -5.527 1.944 1.00 0.00 H new ATOM 0 HG3 PRO A 27 12.541 -4.548 0.940 1.00 0.00 H new ATOM 0 HD2 PRO A 27 11.343 -3.532 3.165 1.00 0.00 H new ATOM 0 HD3 PRO A 27 11.678 -2.530 1.767 1.00 0.00 H new ATOM 418 N VAL A 28 8.598 -5.713 2.543 1.00 0.00 N ATOM 419 CA VAL A 28 7.831 -6.788 3.161 1.00 0.00 C ATOM 420 C VAL A 28 6.390 -6.359 3.415 1.00 0.00 C ATOM 421 O VAL A 28 5.459 -7.152 3.269 1.00 0.00 O ATOM 422 CB VAL A 28 8.464 -7.236 4.491 1.00 0.00 C ATOM 423 CG1 VAL A 28 7.612 -8.308 5.154 1.00 0.00 C ATOM 424 CG2 VAL A 28 9.882 -7.736 4.264 1.00 0.00 C ATOM 0 H VAL A 28 9.314 -5.306 3.145 1.00 0.00 H new ATOM 0 HA VAL A 28 7.840 -7.625 2.463 1.00 0.00 H new ATOM 0 HB VAL A 28 8.509 -6.376 5.160 1.00 0.00 H new ATOM 0 HG11 VAL A 28 8.075 -8.612 6.093 1.00 0.00 H new ATOM 0 HG12 VAL A 28 6.617 -7.910 5.353 1.00 0.00 H new ATOM 0 HG13 VAL A 28 7.533 -9.171 4.492 1.00 0.00 H new ATOM 0 HG21 VAL A 28 10.314 -8.049 5.215 1.00 0.00 H new ATOM 0 HG22 VAL A 28 9.864 -8.583 3.578 1.00 0.00 H new ATOM 0 HG23 VAL A 28 10.486 -6.936 3.837 1.00 0.00 H new ATOM 434 N LEU A 29 6.212 -5.098 3.795 1.00 0.00 N ATOM 435 CA LEU A 29 4.884 -4.562 4.069 1.00 0.00 C ATOM 436 C LEU A 29 4.030 -4.550 2.806 1.00 0.00 C ATOM 437 O LEU A 29 2.823 -4.786 2.857 1.00 0.00 O ATOM 438 CB LEU A 29 4.992 -3.147 4.640 1.00 0.00 C ATOM 439 CG LEU A 29 3.707 -2.317 4.623 1.00 0.00 C ATOM 440 CD1 LEU A 29 2.924 -2.520 5.911 1.00 0.00 C ATOM 441 CD2 LEU A 29 4.027 -0.843 4.417 1.00 0.00 C ATOM 0 H LEU A 29 6.971 -4.428 3.920 1.00 0.00 H new ATOM 0 HA LEU A 29 4.403 -5.208 4.804 1.00 0.00 H new ATOM 0 HB2 LEU A 29 5.342 -3.218 5.670 1.00 0.00 H new ATOM 0 HB3 LEU A 29 5.757 -2.608 4.080 1.00 0.00 H new ATOM 0 HG LEU A 29 3.090 -2.654 3.790 1.00 0.00 H new ATOM 0 HD11 LEU A 29 2.013 -1.922 5.881 1.00 0.00 H new ATOM 0 HD12 LEU A 29 2.663 -3.573 6.016 1.00 0.00 H new ATOM 0 HD13 LEU A 29 3.534 -2.211 6.760 1.00 0.00 H new ATOM 0 HD21 LEU A 29 3.101 -0.268 4.408 1.00 0.00 H new ATOM 0 HD22 LEU A 29 4.664 -0.492 5.229 1.00 0.00 H new ATOM 0 HD23 LEU A 29 4.545 -0.712 3.467 1.00 0.00 H new ATOM 453 N PHE A 30 4.665 -4.275 1.671 1.00 0.00 N ATOM 454 CA PHE A 30 3.964 -4.234 0.393 1.00 0.00 C ATOM 455 C PHE A 30 3.154 -5.508 0.175 1.00 0.00 C ATOM 456 O PHE A 30 1.956 -5.455 -0.099 1.00 0.00 O ATOM 457 CB PHE A 30 4.960 -4.047 -0.753 1.00 0.00 C ATOM 458 CG PHE A 30 4.363 -3.390 -1.965 1.00 0.00 C ATOM 459 CD1 PHE A 30 3.198 -3.881 -2.532 1.00 0.00 C ATOM 460 CD2 PHE A 30 4.966 -2.281 -2.536 1.00 0.00 C ATOM 461 CE1 PHE A 30 2.647 -3.278 -3.648 1.00 0.00 C ATOM 462 CE2 PHE A 30 4.420 -1.674 -3.651 1.00 0.00 C ATOM 463 CZ PHE A 30 3.258 -2.173 -4.207 1.00 0.00 C ATOM 0 H PHE A 30 5.664 -4.077 1.611 1.00 0.00 H new ATOM 0 HA PHE A 30 3.278 -3.387 0.411 1.00 0.00 H new ATOM 0 HB2 PHE A 30 5.799 -3.447 -0.400 1.00 0.00 H new ATOM 0 HB3 PHE A 30 5.361 -5.020 -1.037 1.00 0.00 H new ATOM 0 HD1 PHE A 30 2.715 -4.744 -2.098 1.00 0.00 H new ATOM 0 HD2 PHE A 30 5.874 -1.886 -2.104 1.00 0.00 H new ATOM 0 HE1 PHE A 30 1.739 -3.671 -4.082 1.00 0.00 H new ATOM 0 HE2 PHE A 30 4.901 -0.811 -4.087 1.00 0.00 H new ATOM 0 HZ PHE A 30 2.828 -1.700 -5.077 1.00 0.00 H new ATOM 473 N GLN A 31 3.818 -6.653 0.300 1.00 0.00 N ATOM 474 CA GLN A 31 3.161 -7.941 0.116 1.00 0.00 C ATOM 475 C GLN A 31 1.738 -7.910 0.666 1.00 0.00 C ATOM 476 O GLN A 31 0.775 -8.155 -0.061 1.00 0.00 O ATOM 477 CB GLN A 31 3.961 -9.049 0.802 1.00 0.00 C ATOM 478 CG GLN A 31 3.428 -10.446 0.526 1.00 0.00 C ATOM 479 CD GLN A 31 3.500 -10.819 -0.941 1.00 0.00 C ATOM 480 OE1 GLN A 31 4.562 -11.174 -1.452 1.00 0.00 O ATOM 481 NE2 GLN A 31 2.366 -10.740 -1.629 1.00 0.00 N ATOM 0 H GLN A 31 4.810 -6.714 0.528 1.00 0.00 H new ATOM 0 HA GLN A 31 3.114 -8.146 -0.953 1.00 0.00 H new ATOM 0 HB2 GLN A 31 4.999 -8.994 0.473 1.00 0.00 H new ATOM 0 HB3 GLN A 31 3.958 -8.874 1.878 1.00 0.00 H new ATOM 0 HG2 GLN A 31 3.997 -11.170 1.109 1.00 0.00 H new ATOM 0 HG3 GLN A 31 2.393 -10.509 0.863 1.00 0.00 H new ATOM 0 HE21 GLN A 31 1.508 -10.441 -1.165 1.00 0.00 H new ATOM 0 HE22 GLN A 31 2.353 -10.979 -2.621 1.00 0.00 H new ATOM 490 N LEU A 32 1.614 -7.608 1.953 1.00 0.00 N ATOM 491 CA LEU A 32 0.309 -7.545 2.602 1.00 0.00 C ATOM 492 C LEU A 32 -0.675 -6.732 1.767 1.00 0.00 C ATOM 493 O LEU A 32 -1.738 -7.225 1.387 1.00 0.00 O ATOM 494 CB LEU A 32 0.439 -6.932 3.997 1.00 0.00 C ATOM 495 CG LEU A 32 1.001 -7.850 5.083 1.00 0.00 C ATOM 496 CD1 LEU A 32 1.552 -7.032 6.241 1.00 0.00 C ATOM 497 CD2 LEU A 32 -0.069 -8.816 5.572 1.00 0.00 C ATOM 0 H LEU A 32 2.401 -7.403 2.568 1.00 0.00 H new ATOM 0 HA LEU A 32 -0.073 -8.562 2.693 1.00 0.00 H new ATOM 0 HB2 LEU A 32 1.078 -6.051 3.927 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -0.545 -6.587 4.314 1.00 0.00 H new ATOM 0 HG LEU A 32 1.818 -8.431 4.654 1.00 0.00 H new ATOM 0 HD11 LEU A 32 1.948 -7.702 7.004 1.00 0.00 H new ATOM 0 HD12 LEU A 32 2.349 -6.382 5.880 1.00 0.00 H new ATOM 0 HD13 LEU A 32 0.755 -6.425 6.669 1.00 0.00 H new ATOM 0 HD21 LEU A 32 0.349 -9.461 6.345 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -0.907 -8.253 5.984 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -0.417 -9.426 4.738 1.00 0.00 H new ATOM 509 N TYR A 33 -0.314 -5.486 1.484 1.00 0.00 N ATOM 510 CA TYR A 33 -1.165 -4.604 0.694 1.00 0.00 C ATOM 511 C TYR A 33 -1.685 -5.319 -0.549 1.00 0.00 C ATOM 512 O TYR A 33 -2.838 -5.144 -0.945 1.00 0.00 O ATOM 513 CB TYR A 33 -0.395 -3.346 0.288 1.00 0.00 C ATOM 514 CG TYR A 33 -1.124 -2.488 -0.721 1.00 0.00 C ATOM 515 CD1 TYR A 33 -1.270 -2.903 -2.039 1.00 0.00 C ATOM 516 CD2 TYR A 33 -1.669 -1.263 -0.355 1.00 0.00 C ATOM 517 CE1 TYR A 33 -1.936 -2.122 -2.964 1.00 0.00 C ATOM 518 CE2 TYR A 33 -2.337 -0.476 -1.273 1.00 0.00 C ATOM 519 CZ TYR A 33 -2.467 -0.910 -2.576 1.00 0.00 C ATOM 520 OH TYR A 33 -3.132 -0.129 -3.494 1.00 0.00 O ATOM 0 H TYR A 33 0.563 -5.063 1.790 1.00 0.00 H new ATOM 0 HA TYR A 33 -2.018 -4.317 1.309 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -0.192 -2.751 1.179 1.00 0.00 H new ATOM 0 HB3 TYR A 33 0.570 -3.639 -0.126 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -0.856 -3.852 -2.346 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -1.569 -0.921 0.664 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -2.040 -2.459 -3.985 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -2.755 0.473 -0.972 1.00 0.00 H new ATOM 0 HH TYR A 33 -3.798 -0.672 -3.964 1.00 0.00 H new ATOM 530 N LYS A 34 -0.826 -6.126 -1.162 1.00 0.00 N ATOM 531 CA LYS A 34 -1.196 -6.871 -2.360 1.00 0.00 C ATOM 532 C LYS A 34 -2.073 -8.068 -2.007 1.00 0.00 C ATOM 533 O LYS A 34 -3.240 -8.131 -2.394 1.00 0.00 O ATOM 534 CB LYS A 34 0.057 -7.344 -3.099 1.00 0.00 C ATOM 535 CG LYS A 34 0.900 -6.208 -3.655 1.00 0.00 C ATOM 536 CD LYS A 34 2.357 -6.614 -3.798 1.00 0.00 C ATOM 537 CE LYS A 34 2.533 -7.699 -4.849 1.00 0.00 C ATOM 538 NZ LYS A 34 2.422 -9.063 -4.263 1.00 0.00 N ATOM 0 H LYS A 34 0.132 -6.281 -0.849 1.00 0.00 H new ATOM 0 HA LYS A 34 -1.764 -6.206 -3.010 1.00 0.00 H new ATOM 0 HB2 LYS A 34 0.667 -7.939 -2.419 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -0.240 -8.000 -3.918 1.00 0.00 H new ATOM 0 HG2 LYS A 34 0.509 -5.905 -4.626 1.00 0.00 H new ATOM 0 HG3 LYS A 34 0.825 -5.342 -2.997 1.00 0.00 H new ATOM 0 HD2 LYS A 34 2.953 -5.743 -4.069 1.00 0.00 H new ATOM 0 HD3 LYS A 34 2.732 -6.971 -2.839 1.00 0.00 H new ATOM 0 HE2 LYS A 34 1.780 -7.576 -5.627 1.00 0.00 H new ATOM 0 HE3 LYS A 34 3.506 -7.587 -5.327 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 2.777 -9.764 -4.945 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 2.985 -9.113 -3.390 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 1.426 -9.267 -4.044 1.00 0.00 H new ATOM 552 N ASP A 35 -1.504 -9.015 -1.269 1.00 0.00 N ATOM 553 CA ASP A 35 -2.234 -10.210 -0.862 1.00 0.00 C ATOM 554 C ASP A 35 -3.665 -9.862 -0.463 1.00 0.00 C ATOM 555 O ASP A 35 -4.565 -10.699 -0.546 1.00 0.00 O ATOM 556 CB ASP A 35 -1.520 -10.898 0.303 1.00 0.00 C ATOM 557 CG ASP A 35 -2.250 -12.139 0.777 1.00 0.00 C ATOM 558 OD1 ASP A 35 -3.238 -11.996 1.527 1.00 0.00 O ATOM 559 OD2 ASP A 35 -1.832 -13.254 0.400 1.00 0.00 O ATOM 0 H ASP A 35 -0.539 -8.978 -0.940 1.00 0.00 H new ATOM 0 HA ASP A 35 -2.268 -10.892 -1.711 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -0.509 -11.169 -0.003 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -1.425 -10.197 1.132 1.00 0.00 H new ATOM 564 N LEU A 36 -3.869 -8.623 -0.031 1.00 0.00 N ATOM 565 CA LEU A 36 -5.191 -8.164 0.382 1.00 0.00 C ATOM 566 C LEU A 36 -5.877 -7.398 -0.744 1.00 0.00 C ATOM 567 O LEU A 36 -6.943 -7.792 -1.217 1.00 0.00 O ATOM 568 CB LEU A 36 -5.080 -7.277 1.623 1.00 0.00 C ATOM 569 CG LEU A 36 -4.332 -7.879 2.814 1.00 0.00 C ATOM 570 CD1 LEU A 36 -4.111 -6.829 3.892 1.00 0.00 C ATOM 571 CD2 LEU A 36 -5.094 -9.070 3.375 1.00 0.00 C ATOM 0 H LEU A 36 -3.136 -7.918 0.043 1.00 0.00 H new ATOM 0 HA LEU A 36 -5.794 -9.040 0.622 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -4.583 -6.349 1.339 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -6.087 -7.013 1.948 1.00 0.00 H new ATOM 0 HG LEU A 36 -3.358 -8.226 2.469 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -3.578 -7.276 4.731 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -3.523 -6.007 3.484 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -5.074 -6.451 4.234 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -4.547 -9.486 4.221 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -6.082 -8.748 3.704 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -5.199 -9.831 2.602 1.00 0.00 H new ATOM 583 N VAL A 37 -5.258 -6.302 -1.172 1.00 0.00 N ATOM 584 CA VAL A 37 -5.807 -5.483 -2.245 1.00 0.00 C ATOM 585 C VAL A 37 -5.776 -6.227 -3.576 1.00 0.00 C ATOM 586 O VAL A 37 -6.796 -6.351 -4.254 1.00 0.00 O ATOM 587 CB VAL A 37 -5.034 -4.158 -2.392 1.00 0.00 C ATOM 588 CG1 VAL A 37 -5.626 -3.316 -3.512 1.00 0.00 C ATOM 589 CG2 VAL A 37 -5.037 -3.392 -1.078 1.00 0.00 C ATOM 0 H VAL A 37 -4.375 -5.961 -0.791 1.00 0.00 H new ATOM 0 HA VAL A 37 -6.841 -5.264 -1.978 1.00 0.00 H new ATOM 0 HB VAL A 37 -4.000 -4.387 -2.650 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -5.067 -2.384 -3.601 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -5.566 -3.866 -4.451 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -6.669 -3.093 -3.287 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -4.487 -2.459 -1.200 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -6.064 -3.172 -0.787 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -4.562 -3.995 -0.304 1.00 0.00 H new ATOM 599 N VAL A 38 -4.598 -6.721 -3.943 1.00 0.00 N ATOM 600 CA VAL A 38 -4.434 -7.455 -5.193 1.00 0.00 C ATOM 601 C VAL A 38 -5.315 -8.699 -5.219 1.00 0.00 C ATOM 602 O VAL A 38 -5.581 -9.261 -6.282 1.00 0.00 O ATOM 603 CB VAL A 38 -2.967 -7.874 -5.409 1.00 0.00 C ATOM 604 CG1 VAL A 38 -2.864 -8.899 -6.527 1.00 0.00 C ATOM 605 CG2 VAL A 38 -2.105 -6.657 -5.708 1.00 0.00 C ATOM 0 H VAL A 38 -3.744 -6.627 -3.394 1.00 0.00 H new ATOM 0 HA VAL A 38 -4.735 -6.783 -5.997 1.00 0.00 H new ATOM 0 HB VAL A 38 -2.599 -8.335 -4.492 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -1.821 -9.183 -6.665 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -3.449 -9.781 -6.267 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -3.248 -8.469 -7.452 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -1.072 -6.971 -5.858 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -2.470 -6.166 -6.610 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -2.155 -5.961 -4.871 1.00 0.00 H new ATOM 615 N SER A 39 -5.766 -9.123 -4.043 1.00 0.00 N ATOM 616 CA SER A 39 -6.616 -10.303 -3.931 1.00 0.00 C ATOM 617 C SER A 39 -8.090 -9.922 -4.030 1.00 0.00 C ATOM 618 O SER A 39 -8.971 -10.771 -3.898 1.00 0.00 O ATOM 619 CB SER A 39 -6.351 -11.024 -2.607 1.00 0.00 C ATOM 620 OG SER A 39 -7.113 -12.215 -2.515 1.00 0.00 O ATOM 0 H SER A 39 -5.557 -8.667 -3.155 1.00 0.00 H new ATOM 0 HA SER A 39 -6.376 -10.974 -4.756 1.00 0.00 H new ATOM 0 HB2 SER A 39 -5.290 -11.260 -2.523 1.00 0.00 H new ATOM 0 HB3 SER A 39 -6.598 -10.365 -1.774 1.00 0.00 H new ATOM 0 HG SER A 39 -7.929 -12.124 -3.050 1.00 0.00 H new ATOM 626 N GLN A 40 -8.349 -8.640 -4.263 1.00 0.00 N ATOM 627 CA GLN A 40 -9.716 -8.146 -4.379 1.00 0.00 C ATOM 628 C GLN A 40 -10.481 -8.348 -3.075 1.00 0.00 C ATOM 629 O GLN A 40 -11.667 -8.675 -3.084 1.00 0.00 O ATOM 630 CB GLN A 40 -10.441 -8.854 -5.525 1.00 0.00 C ATOM 631 CG GLN A 40 -9.746 -8.707 -6.869 1.00 0.00 C ATOM 632 CD GLN A 40 -10.422 -9.505 -7.966 1.00 0.00 C ATOM 633 OE1 GLN A 40 -11.067 -10.521 -7.703 1.00 0.00 O ATOM 634 NE2 GLN A 40 -10.278 -9.049 -9.205 1.00 0.00 N ATOM 0 H GLN A 40 -7.631 -7.925 -4.375 1.00 0.00 H new ATOM 0 HA GLN A 40 -9.673 -7.078 -4.591 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -10.532 -9.914 -5.287 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -11.453 -8.457 -5.604 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -9.726 -7.654 -7.150 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -8.710 -9.031 -6.775 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -9.735 -8.203 -9.377 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -10.711 -9.545 -9.984 1.00 0.00 H new ATOM 643 N VAL A 41 -9.793 -8.151 -1.955 1.00 0.00 N ATOM 644 CA VAL A 41 -10.407 -8.311 -0.642 1.00 0.00 C ATOM 645 C VAL A 41 -10.717 -6.958 -0.012 1.00 0.00 C ATOM 646 O VAL A 41 -11.766 -6.776 0.607 1.00 0.00 O ATOM 647 CB VAL A 41 -9.498 -9.113 0.309 1.00 0.00 C ATOM 648 CG1 VAL A 41 -10.139 -9.236 1.682 1.00 0.00 C ATOM 649 CG2 VAL A 41 -9.197 -10.485 -0.273 1.00 0.00 C ATOM 0 H VAL A 41 -8.810 -7.880 -1.931 1.00 0.00 H new ATOM 0 HA VAL A 41 -11.337 -8.860 -0.792 1.00 0.00 H new ATOM 0 HB VAL A 41 -8.556 -8.577 0.421 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -9.483 -9.805 2.340 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -10.298 -8.242 2.100 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -11.096 -9.749 1.592 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -8.554 -11.038 0.412 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -10.129 -11.032 -0.417 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -8.692 -10.371 -1.232 1.00 0.00 H new ATOM 659 N ILE A 42 -9.798 -6.012 -0.174 1.00 0.00 N ATOM 660 CA ILE A 42 -9.974 -4.675 0.378 1.00 0.00 C ATOM 661 C ILE A 42 -9.417 -3.613 -0.564 1.00 0.00 C ATOM 662 O ILE A 42 -8.715 -3.928 -1.525 1.00 0.00 O ATOM 663 CB ILE A 42 -9.288 -4.537 1.751 1.00 0.00 C ATOM 664 CG1 ILE A 42 -7.780 -4.758 1.616 1.00 0.00 C ATOM 665 CG2 ILE A 42 -9.887 -5.523 2.743 1.00 0.00 C ATOM 666 CD1 ILE A 42 -7.000 -4.374 2.854 1.00 0.00 C ATOM 0 H ILE A 42 -8.924 -6.147 -0.683 1.00 0.00 H new ATOM 0 HA ILE A 42 -11.047 -4.523 0.500 1.00 0.00 H new ATOM 0 HB ILE A 42 -9.456 -3.527 2.126 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -7.594 -5.808 1.390 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -7.410 -4.179 0.769 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -9.392 -5.414 3.708 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -10.952 -5.323 2.856 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -9.746 -6.540 2.376 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -5.939 -4.557 2.687 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -7.156 -3.317 3.069 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -7.342 -4.971 3.699 1.00 0.00 H new ATOM 678 N SER A 43 -9.734 -2.354 -0.281 1.00 0.00 N ATOM 679 CA SER A 43 -9.267 -1.245 -1.105 1.00 0.00 C ATOM 680 C SER A 43 -8.008 -0.620 -0.512 1.00 0.00 C ATOM 681 O SER A 43 -7.833 -0.585 0.706 1.00 0.00 O ATOM 682 CB SER A 43 -10.361 -0.185 -1.239 1.00 0.00 C ATOM 683 OG SER A 43 -10.128 0.652 -2.359 1.00 0.00 O ATOM 0 H SER A 43 -10.312 -2.076 0.512 1.00 0.00 H new ATOM 0 HA SER A 43 -9.027 -1.636 -2.094 1.00 0.00 H new ATOM 0 HB2 SER A 43 -11.332 -0.671 -1.340 1.00 0.00 H new ATOM 0 HB3 SER A 43 -10.400 0.419 -0.332 1.00 0.00 H new ATOM 0 HG SER A 43 -10.843 1.320 -2.423 1.00 0.00 H new ATOM 689 N ALA A 44 -7.133 -0.127 -1.382 1.00 0.00 N ATOM 690 CA ALA A 44 -5.890 0.498 -0.945 1.00 0.00 C ATOM 691 C ALA A 44 -6.122 1.389 0.271 1.00 0.00 C ATOM 692 O ALA A 44 -5.350 1.359 1.228 1.00 0.00 O ATOM 693 CB ALA A 44 -5.277 1.303 -2.082 1.00 0.00 C ATOM 0 H ALA A 44 -7.262 -0.148 -2.394 1.00 0.00 H new ATOM 0 HA ALA A 44 -5.196 -0.292 -0.657 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -4.350 1.764 -1.742 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -5.067 0.643 -2.923 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -5.975 2.079 -2.396 1.00 0.00 H new ATOM 699 N GLU A 45 -7.189 2.180 0.225 1.00 0.00 N ATOM 700 CA GLU A 45 -7.520 3.079 1.324 1.00 0.00 C ATOM 701 C GLU A 45 -7.732 2.301 2.619 1.00 0.00 C ATOM 702 O GLU A 45 -7.335 2.748 3.695 1.00 0.00 O ATOM 703 CB GLU A 45 -8.776 3.887 0.990 1.00 0.00 C ATOM 704 CG GLU A 45 -8.634 4.747 -0.254 1.00 0.00 C ATOM 705 CD GLU A 45 -7.964 6.077 0.028 1.00 0.00 C ATOM 706 OE1 GLU A 45 -7.219 6.165 1.027 1.00 0.00 O ATOM 707 OE2 GLU A 45 -8.184 7.030 -0.748 1.00 0.00 O ATOM 0 H GLU A 45 -7.838 2.217 -0.561 1.00 0.00 H new ATOM 0 HA GLU A 45 -6.683 3.763 1.465 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -9.613 3.202 0.854 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -9.022 4.527 1.837 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -8.055 4.205 -1.002 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -9.620 4.925 -0.682 1.00 0.00 H new ATOM 714 N GLU A 46 -8.361 1.135 2.507 1.00 0.00 N ATOM 715 CA GLU A 46 -8.626 0.296 3.669 1.00 0.00 C ATOM 716 C GLU A 46 -7.324 -0.187 4.301 1.00 0.00 C ATOM 717 O GLU A 46 -7.119 -0.052 5.507 1.00 0.00 O ATOM 718 CB GLU A 46 -9.489 -0.904 3.273 1.00 0.00 C ATOM 719 CG GLU A 46 -10.190 -1.564 4.448 1.00 0.00 C ATOM 720 CD GLU A 46 -11.493 -0.878 4.810 1.00 0.00 C ATOM 721 OE1 GLU A 46 -12.488 -1.072 4.080 1.00 0.00 O ATOM 722 OE2 GLU A 46 -11.518 -0.146 5.822 1.00 0.00 O ATOM 0 H GLU A 46 -8.696 0.751 1.624 1.00 0.00 H new ATOM 0 HA GLU A 46 -9.164 0.896 4.402 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -10.237 -0.580 2.550 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -8.862 -1.643 2.773 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -10.388 -2.609 4.208 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -9.527 -1.556 5.313 1.00 0.00 H new ATOM 729 N PHE A 47 -6.447 -0.750 3.477 1.00 0.00 N ATOM 730 CA PHE A 47 -5.164 -1.255 3.954 1.00 0.00 C ATOM 731 C PHE A 47 -4.420 -0.185 4.747 1.00 0.00 C ATOM 732 O PHE A 47 -3.876 -0.457 5.817 1.00 0.00 O ATOM 733 CB PHE A 47 -4.306 -1.722 2.776 1.00 0.00 C ATOM 734 CG PHE A 47 -2.894 -2.059 3.160 1.00 0.00 C ATOM 735 CD1 PHE A 47 -1.904 -1.089 3.132 1.00 0.00 C ATOM 736 CD2 PHE A 47 -2.556 -3.345 3.550 1.00 0.00 C ATOM 737 CE1 PHE A 47 -0.604 -1.397 3.484 1.00 0.00 C ATOM 738 CE2 PHE A 47 -1.257 -3.658 3.904 1.00 0.00 C ATOM 739 CZ PHE A 47 -0.280 -2.682 3.872 1.00 0.00 C ATOM 0 H PHE A 47 -6.601 -0.868 2.476 1.00 0.00 H new ATOM 0 HA PHE A 47 -5.357 -2.102 4.612 1.00 0.00 H new ATOM 0 HB2 PHE A 47 -4.770 -2.598 2.324 1.00 0.00 H new ATOM 0 HB3 PHE A 47 -4.291 -0.941 2.016 1.00 0.00 H new ATOM 0 HD1 PHE A 47 -2.152 -0.082 2.832 1.00 0.00 H new ATOM 0 HD2 PHE A 47 -3.316 -4.112 3.578 1.00 0.00 H new ATOM 0 HE1 PHE A 47 0.159 -0.633 3.456 1.00 0.00 H new ATOM 0 HE2 PHE A 47 -1.006 -4.664 4.205 1.00 0.00 H new ATOM 0 HZ PHE A 47 0.735 -2.923 4.150 1.00 0.00 H new ATOM 749 N TRP A 48 -4.401 1.032 4.214 1.00 0.00 N ATOM 750 CA TRP A 48 -3.723 2.143 4.872 1.00 0.00 C ATOM 751 C TRP A 48 -4.513 2.622 6.084 1.00 0.00 C ATOM 752 O TRP A 48 -3.938 2.949 7.122 1.00 0.00 O ATOM 753 CB TRP A 48 -3.522 3.298 3.889 1.00 0.00 C ATOM 754 CG TRP A 48 -2.482 3.017 2.847 1.00 0.00 C ATOM 755 CD1 TRP A 48 -2.680 2.913 1.500 1.00 0.00 C ATOM 756 CD2 TRP A 48 -1.084 2.802 3.067 1.00 0.00 C ATOM 757 NE1 TRP A 48 -1.489 2.646 0.869 1.00 0.00 N ATOM 758 CE2 TRP A 48 -0.494 2.574 1.808 1.00 0.00 C ATOM 759 CE3 TRP A 48 -0.273 2.782 4.204 1.00 0.00 C ATOM 760 CZ2 TRP A 48 0.868 2.328 1.658 1.00 0.00 C ATOM 761 CZ3 TRP A 48 1.079 2.537 4.054 1.00 0.00 C ATOM 762 CH2 TRP A 48 1.639 2.314 2.789 1.00 0.00 C ATOM 0 H TRP A 48 -4.847 1.274 3.329 1.00 0.00 H new ATOM 0 HA TRP A 48 -2.749 1.792 5.213 1.00 0.00 H new ATOM 0 HB2 TRP A 48 -4.470 3.516 3.397 1.00 0.00 H new ATOM 0 HB3 TRP A 48 -3.238 4.192 4.444 1.00 0.00 H new ATOM 0 HD1 TRP A 48 -3.633 3.024 1.004 1.00 0.00 H new ATOM 0 HE1 TRP A 48 -1.366 2.522 -0.136 1.00 0.00 H new ATOM 0 HE3 TRP A 48 -0.695 2.955 5.183 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 1.301 2.154 0.684 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 1.715 2.517 4.927 1.00 0.00 H new ATOM 0 HH2 TRP A 48 2.699 2.127 2.705 1.00 0.00 H new ATOM 773 N ALA A 49 -5.835 2.662 5.946 1.00 0.00 N ATOM 774 CA ALA A 49 -6.704 3.100 7.031 1.00 0.00 C ATOM 775 C ALA A 49 -6.257 2.509 8.364 1.00 0.00 C ATOM 776 O ALA A 49 -6.440 3.120 9.416 1.00 0.00 O ATOM 777 CB ALA A 49 -8.147 2.716 6.739 1.00 0.00 C ATOM 0 H ALA A 49 -6.327 2.396 5.093 1.00 0.00 H new ATOM 0 HA ALA A 49 -6.636 4.185 7.103 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -8.785 3.049 7.558 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -8.469 3.190 5.812 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -8.222 1.633 6.638 1.00 0.00 H new