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+ -147:sc= 1.03 (180deg=0.285) USER MOD Single : A 20 ASN : amide:sc= -0.0153 X(o=-0.015,f=-0.22) USER MOD Single : A 22 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 24 GLN : amide:sc= -0.852 K(o=-0.85,f=-3.3!) USER MOD Single : A 31 GLN : amide:sc= -0.565 X(o=-0.56,f=-0.23) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 SER OG : rot 158:sc= 1.12 USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=-0.28) USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 264 N LYS A 19 3.257 6.939 1.334 1.00 0.00 N ATOM 265 CA LYS A 19 3.024 5.515 1.122 1.00 0.00 C ATOM 266 C LYS A 19 4.001 4.951 0.096 1.00 0.00 C ATOM 267 O LYS A 19 4.676 3.954 0.351 1.00 0.00 O ATOM 268 CB LYS A 19 1.585 5.276 0.657 1.00 0.00 C ATOM 269 CG LYS A 19 0.538 5.753 1.650 1.00 0.00 C ATOM 270 CD LYS A 19 -0.793 6.024 0.968 1.00 0.00 C ATOM 271 CE LYS A 19 -1.637 7.006 1.766 1.00 0.00 C ATOM 272 NZ LYS A 19 -2.044 6.444 3.084 1.00 0.00 N ATOM 0 HA LYS A 19 3.183 5.001 2.070 1.00 0.00 H new ATOM 0 HB2 LYS A 19 1.430 5.785 -0.294 1.00 0.00 H new ATOM 0 HB3 LYS A 19 1.443 4.211 0.475 1.00 0.00 H new ATOM 0 HG2 LYS A 19 0.403 5.001 2.428 1.00 0.00 H new ATOM 0 HG3 LYS A 19 0.888 6.661 2.141 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -0.617 6.422 -0.031 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -1.338 5.088 0.847 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -1.074 7.926 1.922 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -2.526 7.270 1.193 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -2.983 6.809 3.342 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -2.081 5.406 3.022 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -1.353 6.723 3.809 1.00 0.00 H new ATOM 286 N ASN A 20 4.073 5.596 -1.063 1.00 0.00 N ATOM 287 CA ASN A 20 4.969 5.158 -2.128 1.00 0.00 C ATOM 288 C ASN A 20 6.373 4.906 -1.587 1.00 0.00 C ATOM 289 O ASN A 20 6.923 3.816 -1.744 1.00 0.00 O ATOM 290 CB ASN A 20 5.020 6.205 -3.243 1.00 0.00 C ATOM 291 CG ASN A 20 3.959 5.974 -4.301 1.00 0.00 C ATOM 292 OD1 ASN A 20 3.825 4.871 -4.832 1.00 0.00 O ATOM 293 ND2 ASN A 20 3.198 7.017 -4.614 1.00 0.00 N ATOM 0 H ASN A 20 3.522 6.424 -1.289 1.00 0.00 H new ATOM 0 HA ASN A 20 4.582 4.224 -2.534 1.00 0.00 H new ATOM 0 HB2 ASN A 20 4.889 7.198 -2.812 1.00 0.00 H new ATOM 0 HB3 ASN A 20 6.005 6.187 -3.710 1.00 0.00 H new ATOM 0 HD21 ASN A 20 2.468 6.922 -5.320 1.00 0.00 H new ATOM 0 HD22 ASN A 20 3.344 7.913 -4.149 1.00 0.00 H new ATOM 300 N ARG A 21 6.947 5.921 -0.950 1.00 0.00 N ATOM 301 CA ARG A 21 8.287 5.810 -0.386 1.00 0.00 C ATOM 302 C ARG A 21 8.354 4.682 0.639 1.00 0.00 C ATOM 303 O ARG A 21 9.173 3.771 0.521 1.00 0.00 O ATOM 304 CB ARG A 21 8.700 7.131 0.266 1.00 0.00 C ATOM 305 CG ARG A 21 10.138 7.144 0.757 1.00 0.00 C ATOM 306 CD ARG A 21 10.481 8.458 1.442 1.00 0.00 C ATOM 307 NE ARG A 21 9.964 8.515 2.807 1.00 0.00 N ATOM 308 CZ ARG A 21 10.187 9.529 3.635 1.00 0.00 C ATOM 309 NH1 ARG A 21 10.913 10.566 3.239 1.00 0.00 N ATOM 310 NH2 ARG A 21 9.683 9.508 4.862 1.00 0.00 N ATOM 0 H ARG A 21 6.505 6.830 -0.811 1.00 0.00 H new ATOM 0 HA ARG A 21 8.978 5.582 -1.198 1.00 0.00 H new ATOM 0 HB2 ARG A 21 8.563 7.939 -0.452 1.00 0.00 H new ATOM 0 HB3 ARG A 21 8.036 7.335 1.106 1.00 0.00 H new ATOM 0 HG2 ARG A 21 10.294 6.319 1.452 1.00 0.00 H new ATOM 0 HG3 ARG A 21 10.812 6.984 -0.084 1.00 0.00 H new ATOM 0 HD2 ARG A 21 11.563 8.586 1.459 1.00 0.00 H new ATOM 0 HD3 ARG A 21 10.071 9.286 0.864 1.00 0.00 H new ATOM 0 HE ARG A 21 9.401 7.733 3.142 1.00 0.00 H new ATOM 0 HH11 ARG A 21 11.302 10.586 2.296 1.00 0.00 H new ATOM 0 HH12 ARG A 21 11.083 11.343 3.877 1.00 0.00 H new ATOM 0 HH21 ARG A 21 9.124 8.713 5.170 1.00 0.00 H new ATOM 0 HH22 ARG A 21 9.855 10.287 5.497 1.00 0.00 H new ATOM 324 N MET A 22 7.487 4.751 1.644 1.00 0.00 N ATOM 325 CA MET A 22 7.447 3.735 2.689 1.00 0.00 C ATOM 326 C MET A 22 7.636 2.340 2.100 1.00 0.00 C ATOM 327 O MET A 22 8.503 1.583 2.536 1.00 0.00 O ATOM 328 CB MET A 22 6.121 3.805 3.449 1.00 0.00 C ATOM 329 CG MET A 22 5.851 5.163 4.075 1.00 0.00 C ATOM 330 SD MET A 22 6.498 5.296 5.753 1.00 0.00 S ATOM 331 CE MET A 22 5.198 4.485 6.682 1.00 0.00 C ATOM 0 H MET A 22 6.803 5.499 1.757 1.00 0.00 H new ATOM 0 HA MET A 22 8.265 3.931 3.382 1.00 0.00 H new ATOM 0 HB2 MET A 22 5.307 3.560 2.767 1.00 0.00 H new ATOM 0 HB3 MET A 22 6.120 3.046 4.232 1.00 0.00 H new ATOM 0 HG2 MET A 22 6.298 5.940 3.455 1.00 0.00 H new ATOM 0 HG3 MET A 22 4.776 5.345 4.089 1.00 0.00 H new ATOM 0 HE1 MET A 22 5.453 4.487 7.742 1.00 0.00 H new ATOM 0 HE2 MET A 22 4.258 5.017 6.534 1.00 0.00 H new ATOM 0 HE3 MET A 22 5.091 3.457 6.336 1.00 0.00 H new ATOM 341 N LEU A 23 6.819 2.008 1.106 1.00 0.00 N ATOM 342 CA LEU A 23 6.895 0.704 0.457 1.00 0.00 C ATOM 343 C LEU A 23 8.323 0.399 0.013 1.00 0.00 C ATOM 344 O LEU A 23 8.893 -0.625 0.386 1.00 0.00 O ATOM 345 CB LEU A 23 5.954 0.656 -0.748 1.00 0.00 C ATOM 346 CG LEU A 23 4.459 0.605 -0.430 1.00 0.00 C ATOM 347 CD1 LEU A 23 3.639 0.648 -1.710 1.00 0.00 C ATOM 348 CD2 LEU A 23 4.127 -0.641 0.377 1.00 0.00 C ATOM 0 H LEU A 23 6.097 2.624 0.732 1.00 0.00 H new ATOM 0 HA LEU A 23 6.589 -0.052 1.180 1.00 0.00 H new ATOM 0 HB2 LEU A 23 6.144 1.533 -1.367 1.00 0.00 H new ATOM 0 HB3 LEU A 23 6.208 -0.218 -1.347 1.00 0.00 H new ATOM 0 HG LEU A 23 4.205 1.479 0.169 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.578 0.611 -1.464 1.00 0.00 H new ATOM 0 HD12 LEU A 23 3.854 1.571 -2.249 1.00 0.00 H new ATOM 0 HD13 LEU A 23 3.896 -0.206 -2.336 1.00 0.00 H new ATOM 0 HD21 LEU A 23 3.059 -0.660 0.594 1.00 0.00 H new ATOM 0 HD22 LEU A 23 4.397 -1.528 -0.196 1.00 0.00 H new ATOM 0 HD23 LEU A 23 4.687 -0.629 1.312 1.00 0.00 H new ATOM 360 N GLN A 24 8.894 1.297 -0.783 1.00 0.00 N ATOM 361 CA GLN A 24 10.255 1.125 -1.275 1.00 0.00 C ATOM 362 C GLN A 24 11.178 0.635 -0.164 1.00 0.00 C ATOM 363 O GLN A 24 11.815 -0.410 -0.290 1.00 0.00 O ATOM 364 CB GLN A 24 10.783 2.441 -1.849 1.00 0.00 C ATOM 365 CG GLN A 24 10.034 2.909 -3.086 1.00 0.00 C ATOM 366 CD GLN A 24 10.133 1.926 -4.236 1.00 0.00 C ATOM 367 OE1 GLN A 24 10.849 0.927 -4.154 1.00 0.00 O ATOM 368 NE2 GLN A 24 9.413 2.203 -5.316 1.00 0.00 N ATOM 0 H GLN A 24 8.435 2.151 -1.101 1.00 0.00 H new ATOM 0 HA GLN A 24 10.236 0.374 -2.065 1.00 0.00 H new ATOM 0 HB2 GLN A 24 10.720 3.213 -1.082 1.00 0.00 H new ATOM 0 HB3 GLN A 24 11.838 2.323 -2.096 1.00 0.00 H new ATOM 0 HG2 GLN A 24 8.985 3.063 -2.834 1.00 0.00 H new ATOM 0 HG3 GLN A 24 10.430 3.874 -3.403 1.00 0.00 H new ATOM 0 HE21 GLN A 24 8.833 3.042 -5.341 1.00 0.00 H new ATOM 0 HE22 GLN A 24 9.439 1.577 -6.121 1.00 0.00 H new ATOM 377 N GLU A 25 11.244 1.397 0.923 1.00 0.00 N ATOM 378 CA GLU A 25 12.090 1.039 2.055 1.00 0.00 C ATOM 379 C GLU A 25 11.533 -0.177 2.789 1.00 0.00 C ATOM 380 O GLU A 25 12.275 -0.928 3.421 1.00 0.00 O ATOM 381 CB GLU A 25 12.213 2.220 3.022 1.00 0.00 C ATOM 382 CG GLU A 25 13.378 3.143 2.710 1.00 0.00 C ATOM 383 CD GLU A 25 14.711 2.572 3.153 1.00 0.00 C ATOM 384 OE1 GLU A 25 14.994 2.600 4.369 1.00 0.00 O ATOM 385 OE2 GLU A 25 15.470 2.096 2.283 1.00 0.00 O ATOM 0 H GLU A 25 10.722 2.265 1.044 1.00 0.00 H new ATOM 0 HA GLU A 25 13.079 0.788 1.671 1.00 0.00 H new ATOM 0 HB2 GLU A 25 11.288 2.796 2.998 1.00 0.00 H new ATOM 0 HB3 GLU A 25 12.325 1.838 4.037 1.00 0.00 H new ATOM 0 HG2 GLU A 25 13.408 3.334 1.637 1.00 0.00 H new ATOM 0 HG3 GLU A 25 13.217 4.103 3.201 1.00 0.00 H new ATOM 392 N ASP A 26 10.221 -0.364 2.699 1.00 0.00 N ATOM 393 CA ASP A 26 9.562 -1.489 3.353 1.00 0.00 C ATOM 394 C ASP A 26 9.045 -2.489 2.324 1.00 0.00 C ATOM 395 O ASP A 26 7.865 -2.501 1.972 1.00 0.00 O ATOM 396 CB ASP A 26 8.408 -0.994 4.227 1.00 0.00 C ATOM 397 CG ASP A 26 8.875 -0.523 5.590 1.00 0.00 C ATOM 398 OD1 ASP A 26 9.468 -1.337 6.329 1.00 0.00 O ATOM 399 OD2 ASP A 26 8.647 0.660 5.918 1.00 0.00 O ATOM 0 H ASP A 26 9.593 0.249 2.180 1.00 0.00 H new ATOM 0 HA ASP A 26 10.295 -1.991 3.984 1.00 0.00 H new ATOM 0 HB2 ASP A 26 7.896 -0.177 3.719 1.00 0.00 H new ATOM 0 HB3 ASP A 26 7.681 -1.796 4.352 1.00 0.00 H new ATOM 404 N PRO A 27 9.948 -3.348 1.828 1.00 0.00 N ATOM 405 CA PRO A 27 9.606 -4.368 0.832 1.00 0.00 C ATOM 406 C PRO A 27 8.727 -5.472 1.410 1.00 0.00 C ATOM 407 O PRO A 27 8.221 -6.323 0.679 1.00 0.00 O ATOM 408 CB PRO A 27 10.968 -4.930 0.418 1.00 0.00 C ATOM 409 CG PRO A 27 11.854 -4.676 1.589 1.00 0.00 C ATOM 410 CD PRO A 27 11.371 -3.391 2.203 1.00 0.00 C ATOM 0 HA PRO A 27 9.031 -3.953 0.004 1.00 0.00 H new ATOM 0 HB2 PRO A 27 10.905 -5.995 0.193 1.00 0.00 H new ATOM 0 HB3 PRO A 27 11.344 -4.436 -0.478 1.00 0.00 H new ATOM 0 HG2 PRO A 27 11.799 -5.496 2.305 1.00 0.00 H new ATOM 0 HG3 PRO A 27 12.896 -4.593 1.279 1.00 0.00 H new ATOM 0 HD2 PRO A 27 11.502 -3.389 3.285 1.00 0.00 H new ATOM 0 HD3 PRO A 27 11.915 -2.530 1.814 1.00 0.00 H new ATOM 418 N VAL A 28 8.549 -5.452 2.728 1.00 0.00 N ATOM 419 CA VAL A 28 7.730 -6.450 3.404 1.00 0.00 C ATOM 420 C VAL A 28 6.283 -5.986 3.520 1.00 0.00 C ATOM 421 O VAL A 28 5.353 -6.791 3.443 1.00 0.00 O ATOM 422 CB VAL A 28 8.273 -6.762 4.811 1.00 0.00 C ATOM 423 CG1 VAL A 28 7.359 -7.742 5.531 1.00 0.00 C ATOM 424 CG2 VAL A 28 9.691 -7.305 4.727 1.00 0.00 C ATOM 0 H VAL A 28 8.962 -4.755 3.348 1.00 0.00 H new ATOM 0 HA VAL A 28 7.770 -7.356 2.799 1.00 0.00 H new ATOM 0 HB VAL A 28 8.297 -5.836 5.386 1.00 0.00 H new ATOM 0 HG11 VAL A 28 7.759 -7.951 6.523 1.00 0.00 H new ATOM 0 HG12 VAL A 28 6.363 -7.309 5.625 1.00 0.00 H new ATOM 0 HG13 VAL A 28 7.299 -8.670 4.962 1.00 0.00 H new ATOM 0 HG21 VAL A 28 10.058 -7.520 5.730 1.00 0.00 H new ATOM 0 HG22 VAL A 28 9.696 -8.220 4.135 1.00 0.00 H new ATOM 0 HG23 VAL A 28 10.337 -6.565 4.255 1.00 0.00 H new ATOM 434 N LEU A 29 6.098 -4.684 3.705 1.00 0.00 N ATOM 435 CA LEU A 29 4.762 -4.111 3.832 1.00 0.00 C ATOM 436 C LEU A 29 3.988 -4.241 2.524 1.00 0.00 C ATOM 437 O LEU A 29 2.792 -4.535 2.525 1.00 0.00 O ATOM 438 CB LEU A 29 4.853 -2.639 4.239 1.00 0.00 C ATOM 439 CG LEU A 29 3.543 -1.979 4.668 1.00 0.00 C ATOM 440 CD1 LEU A 29 3.329 -2.138 6.165 1.00 0.00 C ATOM 441 CD2 LEU A 29 3.535 -0.508 4.279 1.00 0.00 C ATOM 0 H LEU A 29 6.856 -4.005 3.770 1.00 0.00 H new ATOM 0 HA LEU A 29 4.229 -4.663 4.606 1.00 0.00 H new ATOM 0 HB2 LEU A 29 5.565 -2.553 5.059 1.00 0.00 H new ATOM 0 HB3 LEU A 29 5.263 -2.076 3.401 1.00 0.00 H new ATOM 0 HG LEU A 29 2.722 -2.476 4.151 1.00 0.00 H new ATOM 0 HD11 LEU A 29 2.391 -1.662 6.451 1.00 0.00 H new ATOM 0 HD12 LEU A 29 3.289 -3.198 6.416 1.00 0.00 H new ATOM 0 HD13 LEU A 29 4.153 -1.669 6.702 1.00 0.00 H new ATOM 0 HD21 LEU A 29 2.595 -0.054 4.592 1.00 0.00 H new ATOM 0 HD22 LEU A 29 4.365 0.002 4.768 1.00 0.00 H new ATOM 0 HD23 LEU A 29 3.640 -0.417 3.198 1.00 0.00 H new ATOM 453 N PHE A 30 4.678 -4.023 1.409 1.00 0.00 N ATOM 454 CA PHE A 30 4.055 -4.118 0.094 1.00 0.00 C ATOM 455 C PHE A 30 3.287 -5.428 -0.051 1.00 0.00 C ATOM 456 O PHE A 30 2.103 -5.430 -0.387 1.00 0.00 O ATOM 457 CB PHE A 30 5.115 -4.010 -1.004 1.00 0.00 C ATOM 458 CG PHE A 30 4.593 -3.430 -2.287 1.00 0.00 C ATOM 459 CD1 PHE A 30 3.437 -3.927 -2.867 1.00 0.00 C ATOM 460 CD2 PHE A 30 5.257 -2.388 -2.913 1.00 0.00 C ATOM 461 CE1 PHE A 30 2.954 -3.396 -4.048 1.00 0.00 C ATOM 462 CE2 PHE A 30 4.779 -1.852 -4.094 1.00 0.00 C ATOM 463 CZ PHE A 30 3.625 -2.356 -4.662 1.00 0.00 C ATOM 0 H PHE A 30 5.668 -3.779 1.390 1.00 0.00 H new ATOM 0 HA PHE A 30 3.351 -3.292 -0.008 1.00 0.00 H new ATOM 0 HB2 PHE A 30 5.938 -3.392 -0.644 1.00 0.00 H new ATOM 0 HB3 PHE A 30 5.523 -5.001 -1.202 1.00 0.00 H new ATOM 0 HD1 PHE A 30 2.907 -4.739 -2.391 1.00 0.00 H new ATOM 0 HD2 PHE A 30 6.159 -1.989 -2.473 1.00 0.00 H new ATOM 0 HE1 PHE A 30 2.053 -3.794 -4.491 1.00 0.00 H new ATOM 0 HE2 PHE A 30 5.307 -1.040 -4.572 1.00 0.00 H new ATOM 0 HZ PHE A 30 3.248 -1.938 -5.584 1.00 0.00 H new ATOM 473 N GLN A 31 3.970 -6.539 0.203 1.00 0.00 N ATOM 474 CA GLN A 31 3.352 -7.856 0.099 1.00 0.00 C ATOM 475 C GLN A 31 1.932 -7.836 0.655 1.00 0.00 C ATOM 476 O GLN A 31 0.972 -8.137 -0.056 1.00 0.00 O ATOM 477 CB GLN A 31 4.190 -8.896 0.846 1.00 0.00 C ATOM 478 CG GLN A 31 3.713 -10.324 0.638 1.00 0.00 C ATOM 479 CD GLN A 31 3.367 -10.619 -0.809 1.00 0.00 C ATOM 480 OE1 GLN A 31 4.247 -10.886 -1.627 1.00 0.00 O ATOM 481 NE2 GLN A 31 2.080 -10.572 -1.131 1.00 0.00 N ATOM 0 H GLN A 31 4.951 -6.554 0.482 1.00 0.00 H new ATOM 0 HA GLN A 31 3.306 -8.126 -0.956 1.00 0.00 H new ATOM 0 HB2 GLN A 31 5.227 -8.817 0.520 1.00 0.00 H new ATOM 0 HB3 GLN A 31 4.172 -8.667 1.912 1.00 0.00 H new ATOM 0 HG2 GLN A 31 4.489 -11.014 0.970 1.00 0.00 H new ATOM 0 HG3 GLN A 31 2.837 -10.505 1.261 1.00 0.00 H new ATOM 0 HE21 GLN A 31 1.384 -10.346 -0.420 1.00 0.00 H new ATOM 0 HE22 GLN A 31 1.787 -10.762 -2.089 1.00 0.00 H new ATOM 490 N LEU A 32 1.805 -7.480 1.928 1.00 0.00 N ATOM 491 CA LEU A 32 0.501 -7.422 2.580 1.00 0.00 C ATOM 492 C LEU A 32 -0.469 -6.559 1.780 1.00 0.00 C ATOM 493 O LEU A 32 -1.609 -6.956 1.532 1.00 0.00 O ATOM 494 CB LEU A 32 0.643 -6.867 3.999 1.00 0.00 C ATOM 495 CG LEU A 32 0.896 -7.897 5.100 1.00 0.00 C ATOM 496 CD1 LEU A 32 -0.275 -8.861 5.209 1.00 0.00 C ATOM 497 CD2 LEU A 32 2.189 -8.654 4.835 1.00 0.00 C ATOM 0 H LEU A 32 2.589 -7.227 2.530 1.00 0.00 H new ATOM 0 HA LEU A 32 0.102 -8.435 2.630 1.00 0.00 H new ATOM 0 HB2 LEU A 32 1.462 -6.148 4.006 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -0.265 -6.317 4.245 1.00 0.00 H new ATOM 0 HG LEU A 32 0.995 -7.369 6.049 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -0.077 -9.587 5.998 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -1.182 -8.306 5.446 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -0.406 -9.383 4.261 1.00 0.00 H new ATOM 0 HD21 LEU A 32 2.353 -9.383 5.629 1.00 0.00 H new ATOM 0 HD22 LEU A 32 2.119 -9.170 3.877 1.00 0.00 H new ATOM 0 HD23 LEU A 32 3.023 -7.952 4.809 1.00 0.00 H new ATOM 509 N TYR A 33 -0.010 -5.380 1.376 1.00 0.00 N ATOM 510 CA TYR A 33 -0.837 -4.462 0.603 1.00 0.00 C ATOM 511 C TYR A 33 -1.387 -5.143 -0.647 1.00 0.00 C ATOM 512 O TYR A 33 -2.516 -4.885 -1.065 1.00 0.00 O ATOM 513 CB TYR A 33 -0.030 -3.224 0.209 1.00 0.00 C ATOM 514 CG TYR A 33 -0.721 -2.351 -0.815 1.00 0.00 C ATOM 515 CD1 TYR A 33 -0.578 -2.595 -2.175 1.00 0.00 C ATOM 516 CD2 TYR A 33 -1.518 -1.283 -0.422 1.00 0.00 C ATOM 517 CE1 TYR A 33 -1.206 -1.800 -3.114 1.00 0.00 C ATOM 518 CE2 TYR A 33 -2.152 -0.484 -1.353 1.00 0.00 C ATOM 519 CZ TYR A 33 -1.992 -0.746 -2.698 1.00 0.00 C ATOM 520 OH TYR A 33 -2.621 0.048 -3.630 1.00 0.00 O ATOM 0 H TYR A 33 0.931 -5.038 1.571 1.00 0.00 H new ATOM 0 HA TYR A 33 -1.677 -4.157 1.228 1.00 0.00 H new ATOM 0 HB2 TYR A 33 0.171 -2.632 1.102 1.00 0.00 H new ATOM 0 HB3 TYR A 33 0.935 -3.541 -0.187 1.00 0.00 H new ATOM 0 HD1 TYR A 33 0.035 -3.421 -2.504 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -1.644 -1.074 0.630 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -1.082 -2.003 -4.168 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -2.769 0.341 -1.030 1.00 0.00 H new ATOM 0 HH TYR A 33 -3.136 0.744 -3.172 1.00 0.00 H new ATOM 530 N LYS A 34 -0.580 -6.017 -1.239 1.00 0.00 N ATOM 531 CA LYS A 34 -0.983 -6.739 -2.440 1.00 0.00 C ATOM 532 C LYS A 34 -1.931 -7.883 -2.095 1.00 0.00 C ATOM 533 O LYS A 34 -3.094 -7.881 -2.499 1.00 0.00 O ATOM 534 CB LYS A 34 0.247 -7.284 -3.169 1.00 0.00 C ATOM 535 CG LYS A 34 1.102 -6.205 -3.811 1.00 0.00 C ATOM 536 CD LYS A 34 2.516 -6.697 -4.074 1.00 0.00 C ATOM 537 CE LYS A 34 2.552 -7.708 -5.210 1.00 0.00 C ATOM 538 NZ LYS A 34 3.926 -7.880 -5.756 1.00 0.00 N ATOM 0 H LYS A 34 0.357 -6.243 -0.906 1.00 0.00 H new ATOM 0 HA LYS A 34 -1.506 -6.042 -3.094 1.00 0.00 H new ATOM 0 HB2 LYS A 34 0.857 -7.847 -2.463 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -0.078 -7.984 -3.939 1.00 0.00 H new ATOM 0 HG2 LYS A 34 0.646 -5.888 -4.749 1.00 0.00 H new ATOM 0 HG3 LYS A 34 1.135 -5.331 -3.161 1.00 0.00 H new ATOM 0 HD2 LYS A 34 3.157 -5.850 -4.319 1.00 0.00 H new ATOM 0 HD3 LYS A 34 2.919 -7.151 -3.169 1.00 0.00 H new ATOM 0 HE2 LYS A 34 2.180 -8.668 -4.853 1.00 0.00 H new ATOM 0 HE3 LYS A 34 1.883 -7.383 -6.007 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 3.908 -8.577 -6.528 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 4.272 -6.969 -6.120 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 4.560 -8.215 -5.002 1.00 0.00 H new ATOM 552 N ASP A 35 -1.427 -8.857 -1.345 1.00 0.00 N ATOM 553 CA ASP A 35 -2.230 -10.006 -0.943 1.00 0.00 C ATOM 554 C ASP A 35 -3.586 -9.559 -0.404 1.00 0.00 C ATOM 555 O ASP A 35 -4.537 -10.341 -0.361 1.00 0.00 O ATOM 556 CB ASP A 35 -1.492 -10.826 0.116 1.00 0.00 C ATOM 557 CG ASP A 35 -2.147 -12.169 0.369 1.00 0.00 C ATOM 558 OD1 ASP A 35 -3.036 -12.239 1.244 1.00 0.00 O ATOM 559 OD2 ASP A 35 -1.771 -13.150 -0.306 1.00 0.00 O ATOM 0 H ASP A 35 -0.466 -8.874 -1.003 1.00 0.00 H new ATOM 0 HA ASP A 35 -2.395 -10.628 -1.823 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -0.461 -10.982 -0.203 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -1.455 -10.262 1.048 1.00 0.00 H new ATOM 564 N LEU A 36 -3.667 -8.299 0.007 1.00 0.00 N ATOM 565 CA LEU A 36 -4.906 -7.748 0.545 1.00 0.00 C ATOM 566 C LEU A 36 -5.666 -6.970 -0.525 1.00 0.00 C ATOM 567 O LEU A 36 -6.824 -7.267 -0.819 1.00 0.00 O ATOM 568 CB LEU A 36 -4.608 -6.837 1.737 1.00 0.00 C ATOM 569 CG LEU A 36 -3.940 -7.504 2.940 1.00 0.00 C ATOM 570 CD1 LEU A 36 -3.342 -6.457 3.867 1.00 0.00 C ATOM 571 CD2 LEU A 36 -4.937 -8.375 3.689 1.00 0.00 C ATOM 0 H LEU A 36 -2.890 -7.639 -0.022 1.00 0.00 H new ATOM 0 HA LEU A 36 -5.529 -8.579 0.877 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -3.968 -6.023 1.396 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -5.544 -6.388 2.069 1.00 0.00 H new ATOM 0 HG LEU A 36 -3.134 -8.141 2.576 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -2.871 -6.950 4.717 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -2.596 -5.876 3.326 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -4.130 -5.794 4.223 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -4.444 -8.842 4.542 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -5.765 -7.760 4.041 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -5.317 -9.149 3.022 1.00 0.00 H new ATOM 583 N VAL A 37 -5.005 -5.975 -1.108 1.00 0.00 N ATOM 584 CA VAL A 37 -5.616 -5.156 -2.148 1.00 0.00 C ATOM 585 C VAL A 37 -5.692 -5.914 -3.469 1.00 0.00 C ATOM 586 O VAL A 37 -6.767 -6.064 -4.050 1.00 0.00 O ATOM 587 CB VAL A 37 -4.835 -3.847 -2.364 1.00 0.00 C ATOM 588 CG1 VAL A 37 -5.497 -3.000 -3.440 1.00 0.00 C ATOM 589 CG2 VAL A 37 -4.723 -3.073 -1.059 1.00 0.00 C ATOM 0 H VAL A 37 -4.046 -5.717 -0.877 1.00 0.00 H new ATOM 0 HA VAL A 37 -6.624 -4.916 -1.811 1.00 0.00 H new ATOM 0 HB VAL A 37 -3.829 -4.096 -2.701 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -4.930 -2.079 -3.578 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -5.520 -3.556 -4.377 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -6.515 -2.757 -3.137 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -4.168 -2.150 -1.230 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -5.721 -2.834 -0.691 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -4.200 -3.680 -0.320 1.00 0.00 H new ATOM 599 N VAL A 38 -4.543 -6.390 -3.939 1.00 0.00 N ATOM 600 CA VAL A 38 -4.479 -7.134 -5.191 1.00 0.00 C ATOM 601 C VAL A 38 -5.431 -8.324 -5.173 1.00 0.00 C ATOM 602 O VAL A 38 -5.942 -8.739 -6.213 1.00 0.00 O ATOM 603 CB VAL A 38 -3.051 -7.638 -5.471 1.00 0.00 C ATOM 604 CG1 VAL A 38 -3.016 -8.462 -6.750 1.00 0.00 C ATOM 605 CG2 VAL A 38 -2.080 -6.469 -5.555 1.00 0.00 C ATOM 0 H VAL A 38 -3.644 -6.273 -3.471 1.00 0.00 H new ATOM 0 HA VAL A 38 -4.776 -6.447 -5.983 1.00 0.00 H new ATOM 0 HB VAL A 38 -2.743 -8.279 -4.645 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -1.999 -8.809 -6.931 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -3.680 -9.320 -6.648 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -3.344 -7.847 -7.588 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -1.076 -6.844 -5.753 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -2.384 -5.801 -6.361 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -2.084 -5.924 -4.611 1.00 0.00 H new ATOM 615 N SER A 39 -5.667 -8.868 -3.984 1.00 0.00 N ATOM 616 CA SER A 39 -6.557 -10.013 -3.830 1.00 0.00 C ATOM 617 C SER A 39 -8.017 -9.572 -3.837 1.00 0.00 C ATOM 618 O SER A 39 -8.917 -10.366 -3.566 1.00 0.00 O ATOM 619 CB SER A 39 -6.244 -10.758 -2.531 1.00 0.00 C ATOM 620 OG SER A 39 -4.948 -11.330 -2.570 1.00 0.00 O ATOM 0 H SER A 39 -5.254 -8.534 -3.113 1.00 0.00 H new ATOM 0 HA SER A 39 -6.394 -10.684 -4.674 1.00 0.00 H new ATOM 0 HB2 SER A 39 -6.316 -10.071 -1.688 1.00 0.00 H new ATOM 0 HB3 SER A 39 -6.985 -11.540 -2.369 1.00 0.00 H new ATOM 0 HG SER A 39 -4.632 -11.487 -1.656 1.00 0.00 H new ATOM 626 N GLN A 40 -8.242 -8.300 -4.151 1.00 0.00 N ATOM 627 CA GLN A 40 -9.593 -7.752 -4.193 1.00 0.00 C ATOM 628 C GLN A 40 -10.304 -7.953 -2.859 1.00 0.00 C ATOM 629 O GLN A 40 -11.531 -8.038 -2.804 1.00 0.00 O ATOM 630 CB GLN A 40 -10.397 -8.408 -5.317 1.00 0.00 C ATOM 631 CG GLN A 40 -9.838 -8.135 -6.704 1.00 0.00 C ATOM 632 CD GLN A 40 -10.534 -8.942 -7.782 1.00 0.00 C ATOM 633 OE1 GLN A 40 -10.756 -10.143 -7.629 1.00 0.00 O ATOM 634 NE2 GLN A 40 -10.882 -8.284 -8.882 1.00 0.00 N ATOM 0 H GLN A 40 -7.507 -7.630 -4.380 1.00 0.00 H new ATOM 0 HA GLN A 40 -9.518 -6.682 -4.386 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -10.425 -9.485 -5.151 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -11.426 -8.051 -5.272 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -9.937 -7.073 -6.929 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -8.773 -8.365 -6.714 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -10.678 -7.288 -8.966 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -11.353 -8.775 -9.642 1.00 0.00 H new ATOM 643 N VAL A 41 -9.525 -8.028 -1.784 1.00 0.00 N ATOM 644 CA VAL A 41 -10.081 -8.219 -0.449 1.00 0.00 C ATOM 645 C VAL A 41 -10.445 -6.884 0.190 1.00 0.00 C ATOM 646 O VAL A 41 -11.485 -6.757 0.837 1.00 0.00 O ATOM 647 CB VAL A 41 -9.092 -8.962 0.469 1.00 0.00 C ATOM 648 CG1 VAL A 41 -9.693 -9.158 1.853 1.00 0.00 C ATOM 649 CG2 VAL A 41 -8.698 -10.298 -0.144 1.00 0.00 C ATOM 0 H VAL A 41 -8.508 -7.959 -1.811 1.00 0.00 H new ATOM 0 HA VAL A 41 -10.982 -8.822 -0.564 1.00 0.00 H new ATOM 0 HB VAL A 41 -8.192 -8.356 0.572 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -8.980 -9.685 2.488 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -9.921 -8.187 2.292 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -10.609 -9.744 1.772 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -7.999 -10.810 0.517 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -9.588 -10.913 -0.278 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -8.225 -10.129 -1.111 1.00 0.00 H new ATOM 659 N ILE A 42 -9.583 -5.890 0.003 1.00 0.00 N ATOM 660 CA ILE A 42 -9.815 -4.563 0.560 1.00 0.00 C ATOM 661 C ILE A 42 -9.424 -3.474 -0.432 1.00 0.00 C ATOM 662 O ILE A 42 -9.025 -3.762 -1.560 1.00 0.00 O ATOM 663 CB ILE A 42 -9.029 -4.356 1.868 1.00 0.00 C ATOM 664 CG1 ILE A 42 -7.531 -4.547 1.624 1.00 0.00 C ATOM 665 CG2 ILE A 42 -9.522 -5.316 2.941 1.00 0.00 C ATOM 666 CD1 ILE A 42 -6.661 -3.962 2.715 1.00 0.00 C ATOM 0 H ILE A 42 -8.718 -5.979 -0.530 1.00 0.00 H new ATOM 0 HA ILE A 42 -10.882 -4.492 0.772 1.00 0.00 H new ATOM 0 HB ILE A 42 -9.195 -3.336 2.216 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -7.319 -5.612 1.534 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -7.265 -4.087 0.672 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -8.956 -5.157 3.859 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -10.580 -5.137 3.131 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -9.383 -6.343 2.602 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -5.612 -4.135 2.475 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -6.844 -2.890 2.791 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -6.899 -4.439 3.666 1.00 0.00 H new ATOM 678 N SER A 43 -9.541 -2.221 -0.004 1.00 0.00 N ATOM 679 CA SER A 43 -9.201 -1.087 -0.856 1.00 0.00 C ATOM 680 C SER A 43 -7.967 -0.362 -0.328 1.00 0.00 C ATOM 681 O SER A 43 -7.735 -0.305 0.879 1.00 0.00 O ATOM 682 CB SER A 43 -10.380 -0.116 -0.942 1.00 0.00 C ATOM 683 OG SER A 43 -10.130 0.907 -1.890 1.00 0.00 O ATOM 0 H SER A 43 -9.869 -1.965 0.928 1.00 0.00 H new ATOM 0 HA SER A 43 -8.979 -1.466 -1.853 1.00 0.00 H new ATOM 0 HB2 SER A 43 -11.283 -0.660 -1.219 1.00 0.00 H new ATOM 0 HB3 SER A 43 -10.562 0.328 0.037 1.00 0.00 H new ATOM 0 HG SER A 43 -10.899 1.513 -1.927 1.00 0.00 H new ATOM 689 N ALA A 44 -7.178 0.192 -1.243 1.00 0.00 N ATOM 690 CA ALA A 44 -5.968 0.916 -0.871 1.00 0.00 C ATOM 691 C ALA A 44 -6.205 1.784 0.360 1.00 0.00 C ATOM 692 O ALA A 44 -5.395 1.797 1.286 1.00 0.00 O ATOM 693 CB ALA A 44 -5.484 1.768 -2.035 1.00 0.00 C ATOM 0 H ALA A 44 -7.355 0.153 -2.247 1.00 0.00 H new ATOM 0 HA ALA A 44 -5.198 0.185 -0.625 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -4.580 2.303 -1.743 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -5.267 1.127 -2.889 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -6.258 2.485 -2.307 1.00 0.00 H new ATOM 699 N GLU A 45 -7.319 2.509 0.362 1.00 0.00 N ATOM 700 CA GLU A 45 -7.660 3.382 1.480 1.00 0.00 C ATOM 701 C GLU A 45 -7.789 2.583 2.774 1.00 0.00 C ATOM 702 O GLU A 45 -7.292 2.995 3.821 1.00 0.00 O ATOM 703 CB GLU A 45 -8.966 4.126 1.194 1.00 0.00 C ATOM 704 CG GLU A 45 -8.890 5.049 -0.011 1.00 0.00 C ATOM 705 CD GLU A 45 -10.183 5.804 -0.250 1.00 0.00 C ATOM 706 OE1 GLU A 45 -10.350 6.894 0.337 1.00 0.00 O ATOM 707 OE2 GLU A 45 -11.028 5.305 -1.022 1.00 0.00 O ATOM 0 H GLU A 45 -8.000 2.509 -0.397 1.00 0.00 H new ATOM 0 HA GLU A 45 -6.856 4.108 1.600 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -9.761 3.398 1.034 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -9.241 4.711 2.072 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -8.078 5.762 0.133 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -8.646 4.464 -0.898 1.00 0.00 H new ATOM 714 N GLU A 46 -8.461 1.439 2.691 1.00 0.00 N ATOM 715 CA GLU A 46 -8.656 0.584 3.856 1.00 0.00 C ATOM 716 C GLU A 46 -7.317 0.112 4.415 1.00 0.00 C ATOM 717 O GLU A 46 -7.077 0.180 5.621 1.00 0.00 O ATOM 718 CB GLU A 46 -9.523 -0.623 3.490 1.00 0.00 C ATOM 719 CG GLU A 46 -10.302 -1.191 4.664 1.00 0.00 C ATOM 720 CD GLU A 46 -11.308 -0.206 5.228 1.00 0.00 C ATOM 721 OE1 GLU A 46 -11.864 0.589 4.441 1.00 0.00 O ATOM 722 OE2 GLU A 46 -11.539 -0.230 6.455 1.00 0.00 O ATOM 0 H GLU A 46 -8.879 1.083 1.831 1.00 0.00 H new ATOM 0 HA GLU A 46 -9.164 1.168 4.623 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -10.223 -0.333 2.707 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -8.886 -1.404 3.075 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -10.822 -2.095 4.347 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -9.606 -1.484 5.450 1.00 0.00 H new ATOM 729 N PHE A 47 -6.449 -0.368 3.531 1.00 0.00 N ATOM 730 CA PHE A 47 -5.135 -0.853 3.936 1.00 0.00 C ATOM 731 C PHE A 47 -4.478 0.111 4.919 1.00 0.00 C ATOM 732 O PHE A 47 -4.320 -0.201 6.099 1.00 0.00 O ATOM 733 CB PHE A 47 -4.238 -1.040 2.710 1.00 0.00 C ATOM 734 CG PHE A 47 -2.847 -1.495 3.050 1.00 0.00 C ATOM 735 CD1 PHE A 47 -2.573 -2.838 3.252 1.00 0.00 C ATOM 736 CD2 PHE A 47 -1.814 -0.579 3.167 1.00 0.00 C ATOM 737 CE1 PHE A 47 -1.294 -3.259 3.564 1.00 0.00 C ATOM 738 CE2 PHE A 47 -0.533 -0.995 3.478 1.00 0.00 C ATOM 739 CZ PHE A 47 -0.273 -2.336 3.678 1.00 0.00 C ATOM 0 H PHE A 47 -6.632 -0.432 2.530 1.00 0.00 H new ATOM 0 HA PHE A 47 -5.267 -1.815 4.432 1.00 0.00 H new ATOM 0 HB2 PHE A 47 -4.697 -1.768 2.041 1.00 0.00 H new ATOM 0 HB3 PHE A 47 -4.181 -0.098 2.164 1.00 0.00 H new ATOM 0 HD1 PHE A 47 -3.368 -3.564 3.165 1.00 0.00 H new ATOM 0 HD2 PHE A 47 -2.012 0.472 3.014 1.00 0.00 H new ATOM 0 HE1 PHE A 47 -1.093 -4.309 3.719 1.00 0.00 H new ATOM 0 HE2 PHE A 47 0.264 -0.271 3.564 1.00 0.00 H new ATOM 0 HZ PHE A 47 0.727 -2.663 3.923 1.00 0.00 H new ATOM 749 N TRP A 48 -4.098 1.283 4.423 1.00 0.00 N ATOM 750 CA TRP A 48 -3.457 2.293 5.257 1.00 0.00 C ATOM 751 C TRP A 48 -4.375 2.719 6.398 1.00 0.00 C ATOM 752 O TRP A 48 -3.970 2.733 7.560 1.00 0.00 O ATOM 753 CB TRP A 48 -3.072 3.510 4.415 1.00 0.00 C ATOM 754 CG TRP A 48 -2.151 3.179 3.279 1.00 0.00 C ATOM 755 CD1 TRP A 48 -2.435 3.251 1.946 1.00 0.00 C ATOM 756 CD2 TRP A 48 -0.798 2.723 3.379 1.00 0.00 C ATOM 757 NE1 TRP A 48 -1.341 2.866 1.210 1.00 0.00 N ATOM 758 CE2 TRP A 48 -0.323 2.538 2.066 1.00 0.00 C ATOM 759 CE3 TRP A 48 0.060 2.453 4.449 1.00 0.00 C ATOM 760 CZ2 TRP A 48 0.970 2.096 1.797 1.00 0.00 C ATOM 761 CZ3 TRP A 48 1.342 2.015 4.181 1.00 0.00 C ATOM 762 CH2 TRP A 48 1.788 1.840 2.864 1.00 0.00 C ATOM 0 H TRP A 48 -4.222 1.557 3.448 1.00 0.00 H new ATOM 0 HA TRP A 48 -2.555 1.856 5.685 1.00 0.00 H new ATOM 0 HB2 TRP A 48 -3.977 3.969 4.018 1.00 0.00 H new ATOM 0 HB3 TRP A 48 -2.594 4.250 5.057 1.00 0.00 H new ATOM 0 HD1 TRP A 48 -3.381 3.565 1.531 1.00 0.00 H new ATOM 0 HE1 TRP A 48 -1.294 2.830 0.192 1.00 0.00 H new ATOM 0 HE3 TRP A 48 -0.274 2.585 5.468 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 1.315 1.960 0.783 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 2.013 1.804 5.001 1.00 0.00 H new ATOM 0 HH2 TRP A 48 2.797 1.497 2.688 1.00 0.00 H new ATOM 773 N ALA A 49 -5.612 3.067 6.058 1.00 0.00 N ATOM 774 CA ALA A 49 -6.587 3.491 7.055 1.00 0.00 C ATOM 775 C ALA A 49 -6.412 2.718 8.358 1.00 0.00 C ATOM 776 O ALA A 49 -6.437 3.299 9.442 1.00 0.00 O ATOM 777 CB ALA A 49 -8.000 3.313 6.520 1.00 0.00 C ATOM 0 H ALA A 49 -5.962 3.064 5.100 1.00 0.00 H new ATOM 0 HA ALA A 49 -6.419 4.547 7.264 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -8.718 3.634 7.275 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -8.127 3.915 5.620 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -8.169 2.263 6.281 1.00 0.00 H new