USER MOD reduce.3.24.130724 H: found=0, std=0, add=258, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 259 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 19 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.00604) USER MOD Single : A 20 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 MET CE :methyl 165:sc= -0.0917 (180deg=-0.442) USER MOD Single : A 24 GLN : amide:sc= -0.148 K(o=-0.15,f=-2.4!) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 33 TYR OH : rot 15:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ 147:sc= -7.18! (180deg=-8.37!) USER MOD Single : A 39 SER OG : rot -32:sc= 0.56 USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=-0.32) USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 264 N LYS A 19 3.280 7.401 1.518 1.00 0.00 N ATOM 265 CA LYS A 19 2.784 6.039 1.361 1.00 0.00 C ATOM 266 C LYS A 19 3.586 5.285 0.305 1.00 0.00 C ATOM 267 O LYS A 19 4.018 4.156 0.530 1.00 0.00 O ATOM 268 CB LYS A 19 1.303 6.055 0.977 1.00 0.00 C ATOM 269 CG LYS A 19 0.406 6.672 2.036 1.00 0.00 C ATOM 270 CD LYS A 19 -1.032 6.776 1.557 1.00 0.00 C ATOM 271 CE LYS A 19 -1.779 7.890 2.275 1.00 0.00 C ATOM 272 NZ LYS A 19 -1.909 7.620 3.733 1.00 0.00 N ATOM 0 HA LYS A 19 2.900 5.525 2.315 1.00 0.00 H new ATOM 0 HB2 LYS A 19 1.184 6.608 0.045 1.00 0.00 H new ATOM 0 HB3 LYS A 19 0.975 5.033 0.786 1.00 0.00 H new ATOM 0 HG2 LYS A 19 0.445 6.070 2.944 1.00 0.00 H new ATOM 0 HG3 LYS A 19 0.777 7.664 2.295 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -1.046 6.960 0.483 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -1.542 5.827 1.725 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -1.255 8.834 2.126 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -2.771 8.004 1.837 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -2.467 8.376 4.178 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -2.387 6.707 3.876 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -0.964 7.587 4.166 1.00 0.00 H new ATOM 286 N ASN A 20 3.782 5.919 -0.846 1.00 0.00 N ATOM 287 CA ASN A 20 4.534 5.309 -1.937 1.00 0.00 C ATOM 288 C ASN A 20 5.950 4.957 -1.491 1.00 0.00 C ATOM 289 O ASN A 20 6.397 3.821 -1.648 1.00 0.00 O ATOM 290 CB ASN A 20 4.585 6.252 -3.140 1.00 0.00 C ATOM 291 CG ASN A 20 3.406 6.062 -4.074 1.00 0.00 C ATOM 292 OD1 ASN A 20 3.532 5.446 -5.133 1.00 0.00 O ATOM 293 ND2 ASN A 20 2.252 6.592 -3.686 1.00 0.00 N ATOM 0 H ASN A 20 3.431 6.855 -1.048 1.00 0.00 H new ATOM 0 HA ASN A 20 4.024 4.390 -2.227 1.00 0.00 H new ATOM 0 HB2 ASN A 20 4.604 7.284 -2.789 1.00 0.00 H new ATOM 0 HB3 ASN A 20 5.511 6.085 -3.690 1.00 0.00 H new ATOM 0 HD21 ASN A 20 1.424 6.497 -4.274 1.00 0.00 H new ATOM 0 HD22 ASN A 20 2.194 7.094 -2.800 1.00 0.00 H new ATOM 300 N ARG A 21 6.651 5.940 -0.936 1.00 0.00 N ATOM 301 CA ARG A 21 8.016 5.736 -0.468 1.00 0.00 C ATOM 302 C ARG A 21 8.082 4.584 0.531 1.00 0.00 C ATOM 303 O ARG A 21 8.809 3.613 0.326 1.00 0.00 O ATOM 304 CB ARG A 21 8.555 7.015 0.176 1.00 0.00 C ATOM 305 CG ARG A 21 10.073 7.080 0.224 1.00 0.00 C ATOM 306 CD ARG A 21 10.571 8.516 0.163 1.00 0.00 C ATOM 307 NE ARG A 21 11.863 8.675 0.824 1.00 0.00 N ATOM 308 CZ ARG A 21 12.347 9.848 1.218 1.00 0.00 C ATOM 309 NH1 ARG A 21 11.649 10.957 1.019 1.00 0.00 N ATOM 310 NH2 ARG A 21 13.531 9.912 1.814 1.00 0.00 N ATOM 0 H ARG A 21 6.296 6.886 -0.799 1.00 0.00 H new ATOM 0 HA ARG A 21 8.634 5.483 -1.330 1.00 0.00 H new ATOM 0 HB2 ARG A 21 8.180 7.876 -0.377 1.00 0.00 H new ATOM 0 HB3 ARG A 21 8.164 7.093 1.191 1.00 0.00 H new ATOM 0 HG2 ARG A 21 10.430 6.609 1.140 1.00 0.00 H new ATOM 0 HG3 ARG A 21 10.489 6.514 -0.609 1.00 0.00 H new ATOM 0 HD2 ARG A 21 10.656 8.826 -0.878 1.00 0.00 H new ATOM 0 HD3 ARG A 21 9.840 9.174 0.633 1.00 0.00 H new ATOM 0 HE ARG A 21 12.425 7.840 0.992 1.00 0.00 H new ATOM 0 HH11 ARG A 21 10.738 10.911 0.562 1.00 0.00 H new ATOM 0 HH12 ARG A 21 12.023 11.856 1.322 1.00 0.00 H new ATOM 0 HH21 ARG A 21 14.070 9.060 1.970 1.00 0.00 H new ATOM 0 HH22 ARG A 21 13.902 10.813 2.116 1.00 0.00 H new ATOM 324 N MET A 22 7.318 4.701 1.612 1.00 0.00 N ATOM 325 CA MET A 22 7.289 3.669 2.642 1.00 0.00 C ATOM 326 C MET A 22 7.248 2.278 2.018 1.00 0.00 C ATOM 327 O MET A 22 7.934 1.362 2.472 1.00 0.00 O ATOM 328 CB MET A 22 6.080 3.866 3.558 1.00 0.00 C ATOM 329 CG MET A 22 6.164 5.119 4.415 1.00 0.00 C ATOM 330 SD MET A 22 4.641 5.441 5.325 1.00 0.00 S ATOM 331 CE MET A 22 4.532 3.966 6.336 1.00 0.00 C ATOM 0 H MET A 22 6.711 5.500 1.797 1.00 0.00 H new ATOM 0 HA MET A 22 8.201 3.755 3.233 1.00 0.00 H new ATOM 0 HB2 MET A 22 5.177 3.912 2.949 1.00 0.00 H new ATOM 0 HB3 MET A 22 5.982 2.997 4.208 1.00 0.00 H new ATOM 0 HG2 MET A 22 6.989 5.018 5.120 1.00 0.00 H new ATOM 0 HG3 MET A 22 6.391 5.975 3.779 1.00 0.00 H new ATOM 0 HE1 MET A 22 3.808 4.125 7.135 1.00 0.00 H new ATOM 0 HE2 MET A 22 4.214 3.125 5.720 1.00 0.00 H new ATOM 0 HE3 MET A 22 5.508 3.749 6.769 1.00 0.00 H new ATOM 341 N LEU A 23 6.439 2.127 0.975 1.00 0.00 N ATOM 342 CA LEU A 23 6.307 0.847 0.288 1.00 0.00 C ATOM 343 C LEU A 23 7.632 0.428 -0.342 1.00 0.00 C ATOM 344 O LEU A 23 8.121 -0.676 -0.104 1.00 0.00 O ATOM 345 CB LEU A 23 5.223 0.932 -0.788 1.00 0.00 C ATOM 346 CG LEU A 23 3.784 1.041 -0.283 1.00 0.00 C ATOM 347 CD1 LEU A 23 2.840 1.373 -1.428 1.00 0.00 C ATOM 348 CD2 LEU A 23 3.360 -0.249 0.403 1.00 0.00 C ATOM 0 H LEU A 23 5.865 2.875 0.587 1.00 0.00 H new ATOM 0 HA LEU A 23 6.021 0.096 1.024 1.00 0.00 H new ATOM 0 HB2 LEU A 23 5.432 1.796 -1.419 1.00 0.00 H new ATOM 0 HB3 LEU A 23 5.299 0.049 -1.422 1.00 0.00 H new ATOM 0 HG LEU A 23 3.736 1.850 0.446 1.00 0.00 H new ATOM 0 HD11 LEU A 23 1.821 1.447 -1.049 1.00 0.00 H new ATOM 0 HD12 LEU A 23 3.131 2.324 -1.875 1.00 0.00 H new ATOM 0 HD13 LEU A 23 2.891 0.587 -2.181 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.333 -0.153 0.756 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.425 -1.076 -0.305 1.00 0.00 H new ATOM 0 HD23 LEU A 23 4.018 -0.444 1.250 1.00 0.00 H new ATOM 360 N GLN A 24 8.208 1.318 -1.144 1.00 0.00 N ATOM 361 CA GLN A 24 9.477 1.041 -1.806 1.00 0.00 C ATOM 362 C GLN A 24 10.553 0.674 -0.789 1.00 0.00 C ATOM 363 O GLN A 24 11.220 -0.351 -0.920 1.00 0.00 O ATOM 364 CB GLN A 24 9.925 2.253 -2.624 1.00 0.00 C ATOM 365 CG GLN A 24 8.909 2.693 -3.666 1.00 0.00 C ATOM 366 CD GLN A 24 8.983 4.177 -3.964 1.00 0.00 C ATOM 367 OE1 GLN A 24 9.829 4.889 -3.422 1.00 0.00 O ATOM 368 NE2 GLN A 24 8.096 4.653 -4.830 1.00 0.00 N ATOM 0 H GLN A 24 7.816 2.237 -1.351 1.00 0.00 H new ATOM 0 HA GLN A 24 9.331 0.193 -2.475 1.00 0.00 H new ATOM 0 HB2 GLN A 24 10.123 3.085 -1.948 1.00 0.00 H new ATOM 0 HB3 GLN A 24 10.865 2.017 -3.122 1.00 0.00 H new ATOM 0 HG2 GLN A 24 9.073 2.133 -4.587 1.00 0.00 H new ATOM 0 HG3 GLN A 24 7.906 2.446 -3.317 1.00 0.00 H new ATOM 0 HE21 GLN A 24 7.412 4.027 -5.256 1.00 0.00 H new ATOM 0 HE22 GLN A 24 8.098 5.644 -5.069 1.00 0.00 H new ATOM 377 N GLU A 25 10.715 1.519 0.225 1.00 0.00 N ATOM 378 CA GLU A 25 11.711 1.283 1.263 1.00 0.00 C ATOM 379 C GLU A 25 11.431 -0.024 1.999 1.00 0.00 C ATOM 380 O GLU A 25 12.346 -0.796 2.285 1.00 0.00 O ATOM 381 CB GLU A 25 11.730 2.447 2.257 1.00 0.00 C ATOM 382 CG GLU A 25 10.420 2.629 3.005 1.00 0.00 C ATOM 383 CD GLU A 25 10.434 3.838 3.920 1.00 0.00 C ATOM 384 OE1 GLU A 25 10.082 4.941 3.451 1.00 0.00 O ATOM 385 OE2 GLU A 25 10.798 3.682 5.104 1.00 0.00 O ATOM 0 H GLU A 25 10.170 2.372 0.349 1.00 0.00 H new ATOM 0 HA GLU A 25 12.687 1.208 0.784 1.00 0.00 H new ATOM 0 HB2 GLU A 25 12.531 2.285 2.978 1.00 0.00 H new ATOM 0 HB3 GLU A 25 11.964 3.367 1.722 1.00 0.00 H new ATOM 0 HG2 GLU A 25 9.607 2.731 2.286 1.00 0.00 H new ATOM 0 HG3 GLU A 25 10.215 1.735 3.594 1.00 0.00 H new ATOM 392 N ASP A 26 10.160 -0.265 2.302 1.00 0.00 N ATOM 393 CA ASP A 26 9.758 -1.478 3.004 1.00 0.00 C ATOM 394 C ASP A 26 9.039 -2.438 2.061 1.00 0.00 C ATOM 395 O ASP A 26 7.814 -2.430 1.943 1.00 0.00 O ATOM 396 CB ASP A 26 8.853 -1.132 4.187 1.00 0.00 C ATOM 397 CG ASP A 26 9.639 -0.731 5.420 1.00 0.00 C ATOM 398 OD1 ASP A 26 9.936 0.473 5.567 1.00 0.00 O ATOM 399 OD2 ASP A 26 9.958 -1.620 6.236 1.00 0.00 O ATOM 0 H ASP A 26 9.390 0.364 2.072 1.00 0.00 H new ATOM 0 HA ASP A 26 10.658 -1.968 3.376 1.00 0.00 H new ATOM 0 HB2 ASP A 26 8.186 -0.318 3.904 1.00 0.00 H new ATOM 0 HB3 ASP A 26 8.225 -1.991 4.424 1.00 0.00 H new ATOM 404 N PRO A 27 9.818 -3.286 1.373 1.00 0.00 N ATOM 405 CA PRO A 27 9.278 -4.267 0.428 1.00 0.00 C ATOM 406 C PRO A 27 8.512 -5.385 1.127 1.00 0.00 C ATOM 407 O PRO A 27 7.577 -5.957 0.566 1.00 0.00 O ATOM 408 CB PRO A 27 10.527 -4.824 -0.259 1.00 0.00 C ATOM 409 CG PRO A 27 11.625 -4.617 0.726 1.00 0.00 C ATOM 410 CD PRO A 27 11.286 -3.351 1.464 1.00 0.00 C ATOM 0 HA PRO A 27 8.561 -3.818 -0.259 1.00 0.00 H new ATOM 0 HB2 PRO A 27 10.407 -5.880 -0.502 1.00 0.00 H new ATOM 0 HB3 PRO A 27 10.730 -4.302 -1.194 1.00 0.00 H new ATOM 0 HG2 PRO A 27 11.698 -5.461 1.412 1.00 0.00 H new ATOM 0 HG3 PRO A 27 12.589 -4.530 0.224 1.00 0.00 H new ATOM 0 HD2 PRO A 27 11.623 -3.387 2.500 1.00 0.00 H new ATOM 0 HD3 PRO A 27 11.756 -2.481 1.006 1.00 0.00 H new ATOM 418 N VAL A 28 8.913 -5.691 2.357 1.00 0.00 N ATOM 419 CA VAL A 28 8.264 -6.740 3.134 1.00 0.00 C ATOM 420 C VAL A 28 6.814 -6.380 3.439 1.00 0.00 C ATOM 421 O VAL A 28 5.908 -7.193 3.253 1.00 0.00 O ATOM 422 CB VAL A 28 9.006 -6.999 4.459 1.00 0.00 C ATOM 423 CG1 VAL A 28 8.239 -7.994 5.315 1.00 0.00 C ATOM 424 CG2 VAL A 28 10.420 -7.493 4.189 1.00 0.00 C ATOM 0 H VAL A 28 9.684 -5.227 2.837 1.00 0.00 H new ATOM 0 HA VAL A 28 8.292 -7.646 2.528 1.00 0.00 H new ATOM 0 HB VAL A 28 9.072 -6.060 5.008 1.00 0.00 H new ATOM 0 HG11 VAL A 28 8.779 -8.164 6.247 1.00 0.00 H new ATOM 0 HG12 VAL A 28 7.249 -7.596 5.537 1.00 0.00 H new ATOM 0 HG13 VAL A 28 8.139 -8.936 4.776 1.00 0.00 H new ATOM 0 HG21 VAL A 28 10.930 -7.671 5.136 1.00 0.00 H new ATOM 0 HG22 VAL A 28 10.379 -8.421 3.619 1.00 0.00 H new ATOM 0 HG23 VAL A 28 10.965 -6.741 3.619 1.00 0.00 H new ATOM 434 N LEU A 29 6.601 -5.155 3.909 1.00 0.00 N ATOM 435 CA LEU A 29 5.260 -4.686 4.240 1.00 0.00 C ATOM 436 C LEU A 29 4.341 -4.763 3.025 1.00 0.00 C ATOM 437 O LEU A 29 3.188 -5.183 3.131 1.00 0.00 O ATOM 438 CB LEU A 29 5.316 -3.249 4.761 1.00 0.00 C ATOM 439 CG LEU A 29 3.992 -2.484 4.764 1.00 0.00 C ATOM 440 CD1 LEU A 29 3.228 -2.743 6.053 1.00 0.00 C ATOM 441 CD2 LEU A 29 4.237 -0.993 4.577 1.00 0.00 C ATOM 0 H LEU A 29 7.339 -4.470 4.069 1.00 0.00 H new ATOM 0 HA LEU A 29 4.857 -5.333 5.019 1.00 0.00 H new ATOM 0 HB2 LEU A 29 5.704 -3.268 5.779 1.00 0.00 H new ATOM 0 HB3 LEU A 29 6.033 -2.692 4.157 1.00 0.00 H new ATOM 0 HG LEU A 29 3.387 -2.840 3.930 1.00 0.00 H new ATOM 0 HD11 LEU A 29 2.289 -2.190 6.037 1.00 0.00 H new ATOM 0 HD12 LEU A 29 3.020 -3.809 6.145 1.00 0.00 H new ATOM 0 HD13 LEU A 29 3.827 -2.416 6.903 1.00 0.00 H new ATOM 0 HD21 LEU A 29 3.284 -0.464 4.582 1.00 0.00 H new ATOM 0 HD22 LEU A 29 4.862 -0.622 5.390 1.00 0.00 H new ATOM 0 HD23 LEU A 29 4.741 -0.824 3.626 1.00 0.00 H new ATOM 453 N PHE A 30 4.859 -4.356 1.871 1.00 0.00 N ATOM 454 CA PHE A 30 4.085 -4.380 0.635 1.00 0.00 C ATOM 455 C PHE A 30 3.259 -5.659 0.535 1.00 0.00 C ATOM 456 O PHE A 30 2.041 -5.611 0.365 1.00 0.00 O ATOM 457 CB PHE A 30 5.014 -4.264 -0.576 1.00 0.00 C ATOM 458 CG PHE A 30 4.384 -3.573 -1.751 1.00 0.00 C ATOM 459 CD1 PHE A 30 3.011 -3.599 -1.932 1.00 0.00 C ATOM 460 CD2 PHE A 30 5.165 -2.897 -2.674 1.00 0.00 C ATOM 461 CE1 PHE A 30 2.429 -2.965 -3.013 1.00 0.00 C ATOM 462 CE2 PHE A 30 4.589 -2.260 -3.757 1.00 0.00 C ATOM 463 CZ PHE A 30 3.218 -2.293 -3.926 1.00 0.00 C ATOM 0 H PHE A 30 5.811 -4.006 1.766 1.00 0.00 H new ATOM 0 HA PHE A 30 3.405 -3.529 0.646 1.00 0.00 H new ATOM 0 HB2 PHE A 30 5.912 -3.720 -0.284 1.00 0.00 H new ATOM 0 HB3 PHE A 30 5.330 -5.262 -0.878 1.00 0.00 H new ATOM 0 HD1 PHE A 30 2.388 -4.121 -1.220 1.00 0.00 H new ATOM 0 HD2 PHE A 30 6.237 -2.867 -2.546 1.00 0.00 H new ATOM 0 HE1 PHE A 30 1.357 -2.995 -3.144 1.00 0.00 H new ATOM 0 HE2 PHE A 30 5.209 -1.737 -4.470 1.00 0.00 H new ATOM 0 HZ PHE A 30 2.764 -1.795 -4.770 1.00 0.00 H new ATOM 473 N GLN A 31 3.931 -6.801 0.642 1.00 0.00 N ATOM 474 CA GLN A 31 3.259 -8.093 0.562 1.00 0.00 C ATOM 475 C GLN A 31 1.864 -8.019 1.173 1.00 0.00 C ATOM 476 O GLN A 31 0.879 -8.409 0.546 1.00 0.00 O ATOM 477 CB GLN A 31 4.085 -9.165 1.275 1.00 0.00 C ATOM 478 CG GLN A 31 3.383 -10.510 1.371 1.00 0.00 C ATOM 479 CD GLN A 31 3.565 -11.354 0.125 1.00 0.00 C ATOM 480 OE1 GLN A 31 4.581 -12.031 -0.036 1.00 0.00 O ATOM 481 NE2 GLN A 31 2.580 -11.319 -0.764 1.00 0.00 N ATOM 0 H GLN A 31 4.939 -6.858 0.784 1.00 0.00 H new ATOM 0 HA GLN A 31 3.161 -8.360 -0.490 1.00 0.00 H new ATOM 0 HB2 GLN A 31 5.030 -9.295 0.747 1.00 0.00 H new ATOM 0 HB3 GLN A 31 4.326 -8.818 2.280 1.00 0.00 H new ATOM 0 HG2 GLN A 31 3.767 -11.055 2.233 1.00 0.00 H new ATOM 0 HG3 GLN A 31 2.319 -10.349 1.544 1.00 0.00 H new ATOM 0 HE21 GLN A 31 1.756 -10.744 -0.590 1.00 0.00 H new ATOM 0 HE22 GLN A 31 2.647 -11.867 -1.621 1.00 0.00 H new ATOM 490 N LEU A 32 1.787 -7.517 2.401 1.00 0.00 N ATOM 491 CA LEU A 32 0.512 -7.393 3.098 1.00 0.00 C ATOM 492 C LEU A 32 -0.502 -6.635 2.247 1.00 0.00 C ATOM 493 O LEU A 32 -1.657 -7.046 2.126 1.00 0.00 O ATOM 494 CB LEU A 32 0.707 -6.678 4.436 1.00 0.00 C ATOM 495 CG LEU A 32 1.022 -7.572 5.636 1.00 0.00 C ATOM 496 CD1 LEU A 32 -0.107 -8.562 5.875 1.00 0.00 C ATOM 497 CD2 LEU A 32 2.339 -8.305 5.423 1.00 0.00 C ATOM 0 H LEU A 32 2.593 -7.189 2.934 1.00 0.00 H new ATOM 0 HA LEU A 32 0.127 -8.396 3.282 1.00 0.00 H new ATOM 0 HB2 LEU A 32 1.516 -5.956 4.325 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -0.198 -6.112 4.658 1.00 0.00 H new ATOM 0 HG LEU A 32 1.118 -6.941 6.520 1.00 0.00 H new ATOM 0 HD11 LEU A 32 0.135 -9.190 6.733 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -1.031 -8.019 6.072 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -0.235 -9.188 4.992 1.00 0.00 H new ATOM 0 HD21 LEU A 32 2.548 -8.937 6.287 1.00 0.00 H new ATOM 0 HD22 LEU A 32 2.270 -8.924 4.529 1.00 0.00 H new ATOM 0 HD23 LEU A 32 3.143 -7.580 5.301 1.00 0.00 H new ATOM 509 N TYR A 33 -0.063 -5.529 1.658 1.00 0.00 N ATOM 510 CA TYR A 33 -0.932 -4.714 0.817 1.00 0.00 C ATOM 511 C TYR A 33 -1.410 -5.502 -0.398 1.00 0.00 C ATOM 512 O TYR A 33 -2.535 -5.323 -0.867 1.00 0.00 O ATOM 513 CB TYR A 33 -0.199 -3.450 0.364 1.00 0.00 C ATOM 514 CG TYR A 33 -0.957 -2.648 -0.670 1.00 0.00 C ATOM 515 CD1 TYR A 33 -0.968 -3.033 -2.005 1.00 0.00 C ATOM 516 CD2 TYR A 33 -1.663 -1.507 -0.311 1.00 0.00 C ATOM 517 CE1 TYR A 33 -1.659 -2.303 -2.953 1.00 0.00 C ATOM 518 CE2 TYR A 33 -2.357 -0.771 -1.252 1.00 0.00 C ATOM 519 CZ TYR A 33 -2.352 -1.173 -2.572 1.00 0.00 C ATOM 520 OH TYR A 33 -3.042 -0.444 -3.513 1.00 0.00 O ATOM 0 H TYR A 33 0.890 -5.176 1.747 1.00 0.00 H new ATOM 0 HA TYR A 33 -1.803 -4.429 1.407 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -0.009 -2.820 1.233 1.00 0.00 H new ATOM 0 HB3 TYR A 33 0.772 -3.730 -0.046 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -0.427 -3.918 -2.307 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -1.670 -1.190 0.721 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -1.656 -2.616 -3.987 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -2.900 0.114 -0.956 1.00 0.00 H new ATOM 0 HH TYR A 33 -3.140 -0.975 -4.331 1.00 0.00 H new ATOM 530 N LYS A 34 -0.547 -6.376 -0.905 1.00 0.00 N ATOM 531 CA LYS A 34 -0.879 -7.195 -2.065 1.00 0.00 C ATOM 532 C LYS A 34 -1.806 -8.342 -1.674 1.00 0.00 C ATOM 533 O LYS A 34 -2.963 -8.387 -2.092 1.00 0.00 O ATOM 534 CB LYS A 34 0.395 -7.751 -2.704 1.00 0.00 C ATOM 535 CG LYS A 34 1.503 -6.722 -2.845 1.00 0.00 C ATOM 536 CD LYS A 34 2.695 -7.285 -3.601 1.00 0.00 C ATOM 537 CE LYS A 34 3.997 -6.646 -3.145 1.00 0.00 C ATOM 538 NZ LYS A 34 4.620 -7.397 -2.020 1.00 0.00 N ATOM 0 H LYS A 34 0.388 -6.535 -0.530 1.00 0.00 H new ATOM 0 HA LYS A 34 -1.395 -6.564 -2.788 1.00 0.00 H new ATOM 0 HB2 LYS A 34 0.759 -8.585 -2.103 1.00 0.00 H new ATOM 0 HB3 LYS A 34 0.153 -8.150 -3.689 1.00 0.00 H new ATOM 0 HG2 LYS A 34 1.121 -5.845 -3.367 1.00 0.00 H new ATOM 0 HG3 LYS A 34 1.821 -6.391 -1.856 1.00 0.00 H new ATOM 0 HD2 LYS A 34 2.746 -8.363 -3.451 1.00 0.00 H new ATOM 0 HD3 LYS A 34 2.561 -7.118 -4.670 1.00 0.00 H new ATOM 0 HE2 LYS A 34 4.693 -6.603 -3.983 1.00 0.00 H new ATOM 0 HE3 LYS A 34 3.808 -5.618 -2.835 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 5.656 -7.333 -2.091 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 4.309 -6.988 -1.116 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 4.331 -8.395 -2.066 1.00 0.00 H new ATOM 552 N ASP A 35 -1.291 -9.265 -0.870 1.00 0.00 N ATOM 553 CA ASP A 35 -2.074 -10.410 -0.420 1.00 0.00 C ATOM 554 C ASP A 35 -3.507 -9.998 -0.102 1.00 0.00 C ATOM 555 O ASP A 35 -4.430 -10.811 -0.174 1.00 0.00 O ATOM 556 CB ASP A 35 -1.427 -11.046 0.812 1.00 0.00 C ATOM 557 CG ASP A 35 -2.101 -12.342 1.216 1.00 0.00 C ATOM 558 OD1 ASP A 35 -3.283 -12.295 1.618 1.00 0.00 O ATOM 559 OD2 ASP A 35 -1.448 -13.402 1.133 1.00 0.00 O ATOM 0 H ASP A 35 -0.335 -9.243 -0.516 1.00 0.00 H new ATOM 0 HA ASP A 35 -2.097 -11.142 -1.227 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -0.373 -11.236 0.608 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -1.469 -10.343 1.644 1.00 0.00 H new ATOM 564 N LEU A 36 -3.688 -8.730 0.252 1.00 0.00 N ATOM 565 CA LEU A 36 -5.009 -8.209 0.584 1.00 0.00 C ATOM 566 C LEU A 36 -5.634 -7.505 -0.617 1.00 0.00 C ATOM 567 O LEU A 36 -6.710 -7.882 -1.080 1.00 0.00 O ATOM 568 CB LEU A 36 -4.916 -7.241 1.765 1.00 0.00 C ATOM 569 CG LEU A 36 -4.763 -7.880 3.145 1.00 0.00 C ATOM 570 CD1 LEU A 36 -4.412 -6.826 4.185 1.00 0.00 C ATOM 571 CD2 LEU A 36 -6.036 -8.615 3.537 1.00 0.00 C ATOM 0 H LEU A 36 -2.936 -8.044 0.316 1.00 0.00 H new ATOM 0 HA LEU A 36 -5.645 -9.050 0.861 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -4.068 -6.576 1.598 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -5.812 -6.620 1.771 1.00 0.00 H new ATOM 0 HG LEU A 36 -3.949 -8.603 3.101 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -4.307 -7.299 5.161 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -3.473 -6.344 3.912 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -5.204 -6.079 4.227 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -5.908 -9.064 4.522 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -6.869 -7.912 3.563 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -6.244 -9.397 2.807 1.00 0.00 H new ATOM 583 N VAL A 37 -4.950 -6.482 -1.118 1.00 0.00 N ATOM 584 CA VAL A 37 -5.436 -5.727 -2.268 1.00 0.00 C ATOM 585 C VAL A 37 -5.333 -6.549 -3.547 1.00 0.00 C ATOM 586 O VAL A 37 -6.314 -6.710 -4.274 1.00 0.00 O ATOM 587 CB VAL A 37 -4.651 -4.414 -2.449 1.00 0.00 C ATOM 588 CG1 VAL A 37 -5.200 -3.622 -3.626 1.00 0.00 C ATOM 589 CG2 VAL A 37 -4.693 -3.588 -1.173 1.00 0.00 C ATOM 0 H VAL A 37 -4.058 -6.156 -0.746 1.00 0.00 H new ATOM 0 HA VAL A 37 -6.483 -5.492 -2.074 1.00 0.00 H new ATOM 0 HB VAL A 37 -3.610 -4.659 -2.661 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -4.633 -2.698 -3.739 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -5.112 -4.215 -4.536 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -6.249 -3.385 -3.448 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -4.133 -2.664 -1.319 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -5.728 -3.350 -0.927 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -4.248 -4.157 -0.357 1.00 0.00 H new ATOM 599 N VAL A 38 -4.140 -7.068 -3.817 1.00 0.00 N ATOM 600 CA VAL A 38 -3.909 -7.875 -5.009 1.00 0.00 C ATOM 601 C VAL A 38 -4.823 -9.096 -5.032 1.00 0.00 C ATOM 602 O VAL A 38 -5.019 -9.717 -6.076 1.00 0.00 O ATOM 603 CB VAL A 38 -2.444 -8.343 -5.095 1.00 0.00 C ATOM 604 CG1 VAL A 38 -2.309 -9.502 -6.072 1.00 0.00 C ATOM 605 CG2 VAL A 38 -1.539 -7.188 -5.497 1.00 0.00 C ATOM 0 H VAL A 38 -3.318 -6.944 -3.226 1.00 0.00 H new ATOM 0 HA VAL A 38 -4.131 -7.242 -5.868 1.00 0.00 H new ATOM 0 HB VAL A 38 -2.134 -8.692 -4.110 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -1.267 -9.819 -6.119 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -2.927 -10.335 -5.736 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -2.637 -9.184 -7.062 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -0.508 -7.536 -5.553 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -1.847 -6.807 -6.471 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -1.613 -6.392 -4.756 1.00 0.00 H new ATOM 615 N SER A 39 -5.380 -9.433 -3.873 1.00 0.00 N ATOM 616 CA SER A 39 -6.271 -10.581 -3.759 1.00 0.00 C ATOM 617 C SER A 39 -7.727 -10.158 -3.931 1.00 0.00 C ATOM 618 O SER A 39 -8.642 -10.959 -3.747 1.00 0.00 O ATOM 619 CB SER A 39 -6.084 -11.265 -2.403 1.00 0.00 C ATOM 620 OG SER A 39 -6.804 -12.485 -2.344 1.00 0.00 O ATOM 0 H SER A 39 -5.230 -8.927 -3.000 1.00 0.00 H new ATOM 0 HA SER A 39 -6.019 -11.285 -4.552 1.00 0.00 H new ATOM 0 HB2 SER A 39 -5.025 -11.456 -2.231 1.00 0.00 H new ATOM 0 HB3 SER A 39 -6.422 -10.601 -1.607 1.00 0.00 H new ATOM 0 HG SER A 39 -7.614 -12.413 -2.890 1.00 0.00 H new ATOM 626 N GLN A 40 -7.931 -8.893 -4.286 1.00 0.00 N ATOM 627 CA GLN A 40 -9.275 -8.363 -4.483 1.00 0.00 C ATOM 628 C GLN A 40 -10.129 -8.569 -3.236 1.00 0.00 C ATOM 629 O GLN A 40 -11.320 -8.867 -3.329 1.00 0.00 O ATOM 630 CB GLN A 40 -9.939 -9.034 -5.687 1.00 0.00 C ATOM 631 CG GLN A 40 -9.180 -8.836 -6.989 1.00 0.00 C ATOM 632 CD GLN A 40 -9.509 -9.895 -8.023 1.00 0.00 C ATOM 633 OE1 GLN A 40 -10.601 -10.464 -8.020 1.00 0.00 O ATOM 634 NE2 GLN A 40 -8.563 -10.165 -8.915 1.00 0.00 N ATOM 0 H GLN A 40 -7.183 -8.217 -4.443 1.00 0.00 H new ATOM 0 HA GLN A 40 -9.193 -7.293 -4.672 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -10.034 -10.102 -5.490 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -10.949 -8.640 -5.801 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -9.414 -7.852 -7.395 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -8.109 -8.851 -6.787 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -7.672 -9.669 -8.880 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -8.727 -10.869 -9.635 1.00 0.00 H new ATOM 643 N VAL A 41 -9.513 -8.407 -2.069 1.00 0.00 N ATOM 644 CA VAL A 41 -10.217 -8.574 -0.804 1.00 0.00 C ATOM 645 C VAL A 41 -10.586 -7.225 -0.198 1.00 0.00 C ATOM 646 O VAL A 41 -11.626 -7.086 0.447 1.00 0.00 O ATOM 647 CB VAL A 41 -9.368 -9.364 0.210 1.00 0.00 C ATOM 648 CG1 VAL A 41 -10.104 -9.495 1.535 1.00 0.00 C ATOM 649 CG2 VAL A 41 -9.011 -10.734 -0.347 1.00 0.00 C ATOM 0 H VAL A 41 -8.528 -8.160 -1.974 1.00 0.00 H new ATOM 0 HA VAL A 41 -11.127 -9.133 -1.020 1.00 0.00 H new ATOM 0 HB VAL A 41 -8.443 -8.816 0.387 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -9.489 -10.056 2.239 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -10.305 -8.503 1.939 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -11.046 -10.020 1.378 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -8.411 -11.278 0.382 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -9.924 -11.292 -0.554 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -8.441 -10.615 -1.269 1.00 0.00 H new ATOM 659 N ILE A 42 -9.729 -6.232 -0.411 1.00 0.00 N ATOM 660 CA ILE A 42 -9.966 -4.893 0.112 1.00 0.00 C ATOM 661 C ILE A 42 -9.435 -3.828 -0.841 1.00 0.00 C ATOM 662 O ILE A 42 -8.697 -4.132 -1.778 1.00 0.00 O ATOM 663 CB ILE A 42 -9.311 -4.703 1.493 1.00 0.00 C ATOM 664 CG1 ILE A 42 -7.829 -5.080 1.434 1.00 0.00 C ATOM 665 CG2 ILE A 42 -10.033 -5.537 2.541 1.00 0.00 C ATOM 666 CD1 ILE A 42 -7.015 -4.511 2.575 1.00 0.00 C ATOM 0 H ILE A 42 -8.864 -6.330 -0.942 1.00 0.00 H new ATOM 0 HA ILE A 42 -11.046 -4.781 0.213 1.00 0.00 H new ATOM 0 HB ILE A 42 -9.390 -3.653 1.775 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -7.738 -6.166 1.440 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -7.411 -4.730 0.490 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -9.558 -5.392 3.512 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -11.076 -5.227 2.597 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -9.982 -6.590 2.266 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -5.975 -4.819 2.469 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -7.075 -3.423 2.558 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -7.408 -4.881 3.522 1.00 0.00 H new ATOM 678 N SER A 43 -9.812 -2.578 -0.593 1.00 0.00 N ATOM 679 CA SER A 43 -9.375 -1.467 -1.431 1.00 0.00 C ATOM 680 C SER A 43 -8.175 -0.759 -0.810 1.00 0.00 C ATOM 681 O SER A 43 -8.029 -0.715 0.411 1.00 0.00 O ATOM 682 CB SER A 43 -10.520 -0.472 -1.633 1.00 0.00 C ATOM 683 OG SER A 43 -11.298 -0.814 -2.767 1.00 0.00 O ATOM 0 H SER A 43 -10.419 -2.309 0.181 1.00 0.00 H new ATOM 0 HA SER A 43 -9.077 -1.869 -2.399 1.00 0.00 H new ATOM 0 HB2 SER A 43 -11.153 -0.456 -0.745 1.00 0.00 H new ATOM 0 HB3 SER A 43 -10.116 0.533 -1.755 1.00 0.00 H new ATOM 0 HG SER A 43 -12.024 -0.164 -2.874 1.00 0.00 H new ATOM 689 N ALA A 44 -7.317 -0.205 -1.661 1.00 0.00 N ATOM 690 CA ALA A 44 -6.131 0.503 -1.198 1.00 0.00 C ATOM 691 C ALA A 44 -6.439 1.340 0.039 1.00 0.00 C ATOM 692 O ALA A 44 -5.797 1.188 1.077 1.00 0.00 O ATOM 693 CB ALA A 44 -5.574 1.382 -2.308 1.00 0.00 C ATOM 0 H ALA A 44 -7.422 -0.233 -2.675 1.00 0.00 H new ATOM 0 HA ALA A 44 -5.379 -0.238 -0.925 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -4.688 1.905 -1.948 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -5.307 0.762 -3.164 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -6.328 2.110 -2.609 1.00 0.00 H new ATOM 699 N GLU A 45 -7.424 2.224 -0.081 1.00 0.00 N ATOM 700 CA GLU A 45 -7.815 3.087 1.028 1.00 0.00 C ATOM 701 C GLU A 45 -7.960 2.283 2.317 1.00 0.00 C ATOM 702 O GLU A 45 -7.512 2.711 3.380 1.00 0.00 O ATOM 703 CB GLU A 45 -9.130 3.801 0.709 1.00 0.00 C ATOM 704 CG GLU A 45 -9.261 5.161 1.372 1.00 0.00 C ATOM 705 CD GLU A 45 -10.706 5.581 1.563 1.00 0.00 C ATOM 706 OE1 GLU A 45 -11.435 5.674 0.554 1.00 0.00 O ATOM 707 OE2 GLU A 45 -11.106 5.817 2.723 1.00 0.00 O ATOM 0 H GLU A 45 -7.966 2.362 -0.934 1.00 0.00 H new ATOM 0 HA GLU A 45 -7.031 3.831 1.170 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -9.215 3.923 -0.371 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -9.962 3.171 1.025 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -8.762 5.138 2.341 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -8.747 5.907 0.766 1.00 0.00 H new ATOM 714 N GLU A 46 -8.589 1.117 2.213 1.00 0.00 N ATOM 715 CA GLU A 46 -8.794 0.254 3.371 1.00 0.00 C ATOM 716 C GLU A 46 -7.466 -0.075 4.045 1.00 0.00 C ATOM 717 O GLU A 46 -7.292 0.149 5.243 1.00 0.00 O ATOM 718 CB GLU A 46 -9.501 -1.037 2.954 1.00 0.00 C ATOM 719 CG GLU A 46 -10.766 -0.804 2.145 1.00 0.00 C ATOM 720 CD GLU A 46 -11.613 0.326 2.698 1.00 0.00 C ATOM 721 OE1 GLU A 46 -11.227 1.500 2.514 1.00 0.00 O ATOM 722 OE2 GLU A 46 -12.659 0.038 3.314 1.00 0.00 O ATOM 0 H GLU A 46 -8.965 0.748 1.340 1.00 0.00 H new ATOM 0 HA GLU A 46 -9.421 0.789 4.084 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -8.812 -1.646 2.368 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -9.751 -1.609 3.847 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -10.496 -0.579 1.113 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -11.356 -1.720 2.128 1.00 0.00 H new ATOM 729 N PHE A 47 -6.531 -0.611 3.267 1.00 0.00 N ATOM 730 CA PHE A 47 -5.218 -0.974 3.789 1.00 0.00 C ATOM 731 C PHE A 47 -4.635 0.158 4.629 1.00 0.00 C ATOM 732 O PHE A 47 -4.394 -0.003 5.826 1.00 0.00 O ATOM 733 CB PHE A 47 -4.266 -1.314 2.640 1.00 0.00 C ATOM 734 CG PHE A 47 -2.933 -1.831 3.100 1.00 0.00 C ATOM 735 CD1 PHE A 47 -2.801 -3.129 3.566 1.00 0.00 C ATOM 736 CD2 PHE A 47 -1.811 -1.018 3.067 1.00 0.00 C ATOM 737 CE1 PHE A 47 -1.576 -3.608 3.990 1.00 0.00 C ATOM 738 CE2 PHE A 47 -0.583 -1.492 3.488 1.00 0.00 C ATOM 739 CZ PHE A 47 -0.466 -2.788 3.952 1.00 0.00 C ATOM 0 H PHE A 47 -6.658 -0.804 2.273 1.00 0.00 H new ATOM 0 HA PHE A 47 -5.337 -1.851 4.425 1.00 0.00 H new ATOM 0 HB2 PHE A 47 -4.735 -2.061 1.999 1.00 0.00 H new ATOM 0 HB3 PHE A 47 -4.111 -0.423 2.031 1.00 0.00 H new ATOM 0 HD1 PHE A 47 -3.666 -3.775 3.598 1.00 0.00 H new ATOM 0 HD2 PHE A 47 -1.897 -0.003 2.708 1.00 0.00 H new ATOM 0 HE1 PHE A 47 -1.487 -4.622 4.350 1.00 0.00 H new ATOM 0 HE2 PHE A 47 0.285 -0.850 3.454 1.00 0.00 H new ATOM 0 HZ PHE A 47 0.492 -3.159 4.284 1.00 0.00 H new ATOM 749 N TRP A 48 -4.410 1.303 3.995 1.00 0.00 N ATOM 750 CA TRP A 48 -3.854 2.462 4.683 1.00 0.00 C ATOM 751 C TRP A 48 -4.762 2.904 5.826 1.00 0.00 C ATOM 752 O TRP A 48 -4.289 3.347 6.871 1.00 0.00 O ATOM 753 CB TRP A 48 -3.652 3.617 3.701 1.00 0.00 C ATOM 754 CG TRP A 48 -2.629 3.326 2.645 1.00 0.00 C ATOM 755 CD1 TRP A 48 -2.811 3.372 1.292 1.00 0.00 C ATOM 756 CD2 TRP A 48 -1.266 2.942 2.855 1.00 0.00 C ATOM 757 NE1 TRP A 48 -1.643 3.040 0.649 1.00 0.00 N ATOM 758 CE2 TRP A 48 -0.680 2.772 1.585 1.00 0.00 C ATOM 759 CE3 TRP A 48 -0.482 2.726 3.992 1.00 0.00 C ATOM 760 CZ2 TRP A 48 0.651 2.397 1.424 1.00 0.00 C ATOM 761 CZ3 TRP A 48 0.838 2.353 3.831 1.00 0.00 C ATOM 762 CH2 TRP A 48 1.395 2.192 2.555 1.00 0.00 C ATOM 0 H TRP A 48 -4.604 1.454 3.005 1.00 0.00 H new ATOM 0 HA TRP A 48 -2.888 2.176 5.100 1.00 0.00 H new ATOM 0 HB2 TRP A 48 -4.603 3.848 3.222 1.00 0.00 H new ATOM 0 HB3 TRP A 48 -3.350 4.506 4.254 1.00 0.00 H new ATOM 0 HD1 TRP A 48 -3.737 3.631 0.800 1.00 0.00 H new ATOM 0 HE1 TRP A 48 -1.514 3.000 -0.362 1.00 0.00 H new ATOM 0 HE3 TRP A 48 -0.901 2.849 4.980 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 1.082 2.272 0.441 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 1.452 2.182 4.703 1.00 0.00 H new ATOM 0 HH2 TRP A 48 2.431 1.901 2.462 1.00 0.00 H new ATOM 773 N ALA A 49 -6.069 2.780 5.618 1.00 0.00 N ATOM 774 CA ALA A 49 -7.043 3.164 6.632 1.00 0.00 C ATOM 775 C ALA A 49 -6.555 2.798 8.030 1.00 0.00 C ATOM 776 O ALA A 49 -6.376 3.667 8.882 1.00 0.00 O ATOM 777 CB ALA A 49 -8.386 2.506 6.351 1.00 0.00 C ATOM 0 H ALA A 49 -6.477 2.417 4.757 1.00 0.00 H new ATOM 0 HA ALA A 49 -7.165 4.246 6.590 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -9.103 2.802 7.116 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -8.748 2.822 5.373 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -8.270 1.422 6.362 1.00 0.00 H new