USER MOD reduce.3.24.130724 H: found=0, std=0, add=258, rem=0, adj=5 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+ -134:sc= -1.83 (180deg=-4.2!) USER MOD Single : A 20 ASN : amide:sc= -0.157 K(o=-0.16,f=-2.8!) USER MOD Single : A 22 MET CE :methyl -164:sc= 0 (180deg=-0.419) USER MOD Single : A 24 GLN : amide:sc= -0.135 K(o=-0.13,f=-1.7!) USER MOD Single : A 31 GLN : amide:sc= -0.206 X(o=-0.21,f=-0.21) USER MOD Single : A 33 TYR OH : rot 15:sc= -0.167 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 SER OG : rot -34:sc= 0.752 USER MOD Single : A 40 GLN : amide:sc= -0.0469 X(o=-0.047,f=0) USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 264 N LYS A 19 3.002 7.630 1.937 1.00 0.00 N ATOM 265 CA LYS A 19 2.607 6.231 2.044 1.00 0.00 C ATOM 266 C LYS A 19 3.435 5.358 1.107 1.00 0.00 C ATOM 267 O LYS A 19 3.868 4.269 1.479 1.00 0.00 O ATOM 268 CB LYS A 19 1.119 6.073 1.723 1.00 0.00 C ATOM 269 CG LYS A 19 0.760 6.464 0.299 1.00 0.00 C ATOM 270 CD LYS A 19 -0.686 6.125 -0.024 1.00 0.00 C ATOM 271 CE LYS A 19 -1.652 6.984 0.776 1.00 0.00 C ATOM 272 NZ LYS A 19 -1.755 6.533 2.192 1.00 0.00 N ATOM 0 HA LYS A 19 2.788 5.907 3.069 1.00 0.00 H new ATOM 0 HB2 LYS A 19 0.828 5.036 1.891 1.00 0.00 H new ATOM 0 HB3 LYS A 19 0.539 6.683 2.416 1.00 0.00 H new ATOM 0 HG2 LYS A 19 0.924 7.533 0.162 1.00 0.00 H new ATOM 0 HG3 LYS A 19 1.420 5.948 -0.398 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -0.865 6.270 -1.089 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -0.871 5.072 0.190 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -1.322 8.023 0.749 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -2.638 6.950 0.312 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -2.756 6.494 2.472 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -1.332 5.588 2.287 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -1.249 7.202 2.807 1.00 0.00 H new ATOM 286 N ASN A 20 3.653 5.846 -0.110 1.00 0.00 N ATOM 287 CA ASN A 20 4.431 5.110 -1.101 1.00 0.00 C ATOM 288 C ASN A 20 5.883 4.969 -0.656 1.00 0.00 C ATOM 289 O ASN A 20 6.393 3.858 -0.510 1.00 0.00 O ATOM 290 CB ASN A 20 4.367 5.816 -2.457 1.00 0.00 C ATOM 291 CG ASN A 20 3.192 5.353 -3.296 1.00 0.00 C ATOM 292 OD1 ASN A 20 2.716 4.227 -3.149 1.00 0.00 O ATOM 293 ND2 ASN A 20 2.718 6.222 -4.181 1.00 0.00 N ATOM 0 H ASN A 20 3.302 6.747 -0.434 1.00 0.00 H new ATOM 0 HA ASN A 20 4.001 4.113 -1.198 1.00 0.00 H new ATOM 0 HB2 ASN A 20 4.296 6.892 -2.300 1.00 0.00 H new ATOM 0 HB3 ASN A 20 5.293 5.634 -3.002 1.00 0.00 H new ATOM 0 HD21 ASN A 20 1.928 5.967 -4.773 1.00 0.00 H new ATOM 0 HD22 ASN A 20 3.144 7.145 -4.268 1.00 0.00 H new ATOM 300 N ARG A 21 6.543 6.102 -0.441 1.00 0.00 N ATOM 301 CA ARG A 21 7.937 6.105 -0.013 1.00 0.00 C ATOM 302 C ARG A 21 8.209 4.963 0.962 1.00 0.00 C ATOM 303 O ARG A 21 9.216 4.264 0.850 1.00 0.00 O ATOM 304 CB ARG A 21 8.290 7.442 0.640 1.00 0.00 C ATOM 305 CG ARG A 21 9.779 7.745 0.642 1.00 0.00 C ATOM 306 CD ARG A 21 10.149 8.716 1.753 1.00 0.00 C ATOM 307 NE ARG A 21 9.863 8.167 3.076 1.00 0.00 N ATOM 308 CZ ARG A 21 10.458 8.584 4.188 1.00 0.00 C ATOM 309 NH1 ARG A 21 11.366 9.549 4.137 1.00 0.00 N ATOM 310 NH2 ARG A 21 10.145 8.036 5.356 1.00 0.00 N ATOM 0 H ARG A 21 6.135 7.030 -0.556 1.00 0.00 H new ATOM 0 HA ARG A 21 8.562 5.964 -0.895 1.00 0.00 H new ATOM 0 HB2 ARG A 21 7.766 8.242 0.117 1.00 0.00 H new ATOM 0 HB3 ARG A 21 7.927 7.442 1.668 1.00 0.00 H new ATOM 0 HG2 ARG A 21 10.340 6.818 0.765 1.00 0.00 H new ATOM 0 HG3 ARG A 21 10.067 8.166 -0.321 1.00 0.00 H new ATOM 0 HD2 ARG A 21 11.209 8.960 1.683 1.00 0.00 H new ATOM 0 HD3 ARG A 21 9.598 9.647 1.620 1.00 0.00 H new ATOM 0 HE ARG A 21 9.169 7.423 3.150 1.00 0.00 H new ATOM 0 HH11 ARG A 21 11.609 9.973 3.242 1.00 0.00 H new ATOM 0 HH12 ARG A 21 11.821 9.867 4.993 1.00 0.00 H new ATOM 0 HH21 ARG A 21 9.447 7.294 5.400 1.00 0.00 H new ATOM 0 HH22 ARG A 21 10.603 8.357 6.209 1.00 0.00 H new ATOM 324 N MET A 22 7.304 4.780 1.918 1.00 0.00 N ATOM 325 CA MET A 22 7.446 3.723 2.912 1.00 0.00 C ATOM 326 C MET A 22 7.551 2.357 2.242 1.00 0.00 C ATOM 327 O MET A 22 8.420 1.553 2.580 1.00 0.00 O ATOM 328 CB MET A 22 6.261 3.740 3.879 1.00 0.00 C ATOM 329 CG MET A 22 6.245 4.949 4.800 1.00 0.00 C ATOM 330 SD MET A 22 5.477 4.600 6.393 1.00 0.00 S ATOM 331 CE MET A 22 3.972 3.780 5.871 1.00 0.00 C ATOM 0 H MET A 22 6.465 5.350 2.025 1.00 0.00 H new ATOM 0 HA MET A 22 8.364 3.905 3.471 1.00 0.00 H new ATOM 0 HB2 MET A 22 5.334 3.718 3.305 1.00 0.00 H new ATOM 0 HB3 MET A 22 6.283 2.833 4.484 1.00 0.00 H new ATOM 0 HG2 MET A 22 7.267 5.291 4.961 1.00 0.00 H new ATOM 0 HG3 MET A 22 5.709 5.764 4.314 1.00 0.00 H new ATOM 0 HE1 MET A 22 3.265 3.756 6.700 1.00 0.00 H new ATOM 0 HE2 MET A 22 3.533 4.324 5.035 1.00 0.00 H new ATOM 0 HE3 MET A 22 4.202 2.761 5.560 1.00 0.00 H new ATOM 341 N LEU A 23 6.660 2.100 1.290 1.00 0.00 N ATOM 342 CA LEU A 23 6.652 0.830 0.572 1.00 0.00 C ATOM 343 C LEU A 23 8.037 0.510 0.018 1.00 0.00 C ATOM 344 O LEU A 23 8.519 -0.616 0.141 1.00 0.00 O ATOM 345 CB LEU A 23 5.632 0.872 -0.566 1.00 0.00 C ATOM 346 CG LEU A 23 4.169 0.676 -0.164 1.00 0.00 C ATOM 347 CD1 LEU A 23 3.250 0.948 -1.345 1.00 0.00 C ATOM 348 CD2 LEU A 23 3.948 -0.730 0.374 1.00 0.00 C ATOM 0 H LEU A 23 5.934 2.754 0.998 1.00 0.00 H new ATOM 0 HA LEU A 23 6.371 0.045 1.274 1.00 0.00 H new ATOM 0 HB2 LEU A 23 5.723 1.832 -1.073 1.00 0.00 H new ATOM 0 HB3 LEU A 23 5.895 0.102 -1.291 1.00 0.00 H new ATOM 0 HG LEU A 23 3.931 1.388 0.627 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.213 0.804 -1.040 1.00 0.00 H new ATOM 0 HD12 LEU A 23 3.389 1.974 -1.685 1.00 0.00 H new ATOM 0 HD13 LEU A 23 3.488 0.261 -2.157 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.902 -0.852 0.655 1.00 0.00 H new ATOM 0 HD22 LEU A 23 4.204 -1.458 -0.395 1.00 0.00 H new ATOM 0 HD23 LEU A 23 4.579 -0.888 1.248 1.00 0.00 H new ATOM 360 N GLN A 24 8.670 1.507 -0.591 1.00 0.00 N ATOM 361 CA GLN A 24 10.000 1.331 -1.163 1.00 0.00 C ATOM 362 C GLN A 24 10.969 0.774 -0.125 1.00 0.00 C ATOM 363 O GLN A 24 11.602 -0.258 -0.345 1.00 0.00 O ATOM 364 CB GLN A 24 10.525 2.661 -1.707 1.00 0.00 C ATOM 365 CG GLN A 24 9.666 3.246 -2.816 1.00 0.00 C ATOM 366 CD GLN A 24 10.423 4.236 -3.679 1.00 0.00 C ATOM 367 OE1 GLN A 24 11.646 4.163 -3.800 1.00 0.00 O ATOM 368 NE2 GLN A 24 9.697 5.168 -4.286 1.00 0.00 N ATOM 0 H GLN A 24 8.284 2.445 -0.701 1.00 0.00 H new ATOM 0 HA GLN A 24 9.924 0.617 -1.983 1.00 0.00 H new ATOM 0 HB2 GLN A 24 10.587 3.379 -0.890 1.00 0.00 H new ATOM 0 HB3 GLN A 24 11.538 2.516 -2.082 1.00 0.00 H new ATOM 0 HG2 GLN A 24 9.288 2.438 -3.443 1.00 0.00 H new ATOM 0 HG3 GLN A 24 8.800 3.741 -2.377 1.00 0.00 H new ATOM 0 HE21 GLN A 24 8.685 5.191 -4.157 1.00 0.00 H new ATOM 0 HE22 GLN A 24 10.151 5.861 -4.881 1.00 0.00 H new ATOM 377 N GLU A 25 11.080 1.465 1.005 1.00 0.00 N ATOM 378 CA GLU A 25 11.974 1.039 2.075 1.00 0.00 C ATOM 379 C GLU A 25 11.513 -0.287 2.673 1.00 0.00 C ATOM 380 O GLU A 25 12.330 -1.111 3.086 1.00 0.00 O ATOM 381 CB GLU A 25 12.042 2.108 3.168 1.00 0.00 C ATOM 382 CG GLU A 25 12.993 3.248 2.847 1.00 0.00 C ATOM 383 CD GLU A 25 14.425 2.782 2.673 1.00 0.00 C ATOM 384 OE1 GLU A 25 14.997 2.246 3.645 1.00 0.00 O ATOM 385 OE2 GLU A 25 14.974 2.954 1.564 1.00 0.00 O ATOM 0 H GLU A 25 10.562 2.321 1.203 1.00 0.00 H new ATOM 0 HA GLU A 25 12.968 0.900 1.650 1.00 0.00 H new ATOM 0 HB2 GLU A 25 11.043 2.514 3.330 1.00 0.00 H new ATOM 0 HB3 GLU A 25 12.351 1.640 4.103 1.00 0.00 H new ATOM 0 HG2 GLU A 25 12.663 3.745 1.935 1.00 0.00 H new ATOM 0 HG3 GLU A 25 12.950 3.988 3.646 1.00 0.00 H new ATOM 392 N ASP A 26 10.200 -0.485 2.717 1.00 0.00 N ATOM 393 CA ASP A 26 9.630 -1.711 3.264 1.00 0.00 C ATOM 394 C ASP A 26 9.015 -2.564 2.159 1.00 0.00 C ATOM 395 O ASP A 26 7.805 -2.555 1.934 1.00 0.00 O ATOM 396 CB ASP A 26 8.572 -1.380 4.318 1.00 0.00 C ATOM 397 CG ASP A 26 9.183 -1.022 5.658 1.00 0.00 C ATOM 398 OD1 ASP A 26 10.248 -1.582 5.995 1.00 0.00 O ATOM 399 OD2 ASP A 26 8.598 -0.180 6.371 1.00 0.00 O ATOM 0 H ASP A 26 9.511 0.187 2.381 1.00 0.00 H new ATOM 0 HA ASP A 26 10.434 -2.279 3.732 1.00 0.00 H new ATOM 0 HB2 ASP A 26 7.961 -0.549 3.967 1.00 0.00 H new ATOM 0 HB3 ASP A 26 7.907 -2.235 4.442 1.00 0.00 H new ATOM 404 N PRO A 27 9.868 -3.319 1.450 1.00 0.00 N ATOM 405 CA PRO A 27 9.431 -4.191 0.356 1.00 0.00 C ATOM 406 C PRO A 27 8.631 -5.390 0.854 1.00 0.00 C ATOM 407 O PRO A 27 7.808 -5.945 0.127 1.00 0.00 O ATOM 408 CB PRO A 27 10.747 -4.652 -0.277 1.00 0.00 C ATOM 409 CG PRO A 27 11.751 -4.548 0.819 1.00 0.00 C ATOM 410 CD PRO A 27 11.324 -3.379 1.662 1.00 0.00 C ATOM 0 HA PRO A 27 8.767 -3.674 -0.336 1.00 0.00 H new ATOM 0 HB2 PRO A 27 10.671 -5.674 -0.649 1.00 0.00 H new ATOM 0 HB3 PRO A 27 11.020 -4.024 -1.125 1.00 0.00 H new ATOM 0 HG2 PRO A 27 11.781 -5.464 1.409 1.00 0.00 H new ATOM 0 HG3 PRO A 27 12.753 -4.394 0.417 1.00 0.00 H new ATOM 0 HD2 PRO A 27 11.571 -3.530 2.713 1.00 0.00 H new ATOM 0 HD3 PRO A 27 11.814 -2.457 1.348 1.00 0.00 H new ATOM 418 N VAL A 28 8.878 -5.784 2.100 1.00 0.00 N ATOM 419 CA VAL A 28 8.179 -6.916 2.696 1.00 0.00 C ATOM 420 C VAL A 28 6.741 -6.551 3.048 1.00 0.00 C ATOM 421 O VAL A 28 5.823 -7.352 2.867 1.00 0.00 O ATOM 422 CB VAL A 28 8.896 -7.413 3.965 1.00 0.00 C ATOM 423 CG1 VAL A 28 8.117 -8.550 4.608 1.00 0.00 C ATOM 424 CG2 VAL A 28 10.317 -7.846 3.639 1.00 0.00 C ATOM 0 H VAL A 28 9.557 -5.336 2.715 1.00 0.00 H new ATOM 0 HA VAL A 28 8.177 -7.713 1.953 1.00 0.00 H new ATOM 0 HB VAL A 28 8.946 -6.591 4.679 1.00 0.00 H new ATOM 0 HG11 VAL A 28 8.639 -8.888 5.503 1.00 0.00 H new ATOM 0 HG12 VAL A 28 7.121 -8.201 4.879 1.00 0.00 H new ATOM 0 HG13 VAL A 28 8.032 -9.377 3.903 1.00 0.00 H new ATOM 0 HG21 VAL A 28 10.809 -8.194 4.547 1.00 0.00 H new ATOM 0 HG22 VAL A 28 10.292 -8.654 2.907 1.00 0.00 H new ATOM 0 HG23 VAL A 28 10.870 -7.001 3.228 1.00 0.00 H new ATOM 434 N LEU A 29 6.552 -5.336 3.551 1.00 0.00 N ATOM 435 CA LEU A 29 5.224 -4.863 3.928 1.00 0.00 C ATOM 436 C LEU A 29 4.288 -4.851 2.724 1.00 0.00 C ATOM 437 O LEU A 29 3.136 -5.278 2.816 1.00 0.00 O ATOM 438 CB LEU A 29 5.314 -3.460 4.533 1.00 0.00 C ATOM 439 CG LEU A 29 3.999 -2.685 4.628 1.00 0.00 C ATOM 440 CD1 LEU A 29 3.313 -2.959 5.957 1.00 0.00 C ATOM 441 CD2 LEU A 29 4.245 -1.194 4.450 1.00 0.00 C ATOM 0 H LEU A 29 7.300 -4.661 3.707 1.00 0.00 H new ATOM 0 HA LEU A 29 4.819 -5.548 4.673 1.00 0.00 H new ATOM 0 HB2 LEU A 29 5.736 -3.544 5.534 1.00 0.00 H new ATOM 0 HB3 LEU A 29 6.016 -2.874 3.939 1.00 0.00 H new ATOM 0 HG LEU A 29 3.342 -3.023 3.827 1.00 0.00 H new ATOM 0 HD11 LEU A 29 2.379 -2.399 6.007 1.00 0.00 H new ATOM 0 HD12 LEU A 29 3.102 -4.025 6.045 1.00 0.00 H new ATOM 0 HD13 LEU A 29 3.965 -2.650 6.774 1.00 0.00 H new ATOM 0 HD21 LEU A 29 3.298 -0.658 4.521 1.00 0.00 H new ATOM 0 HD22 LEU A 29 4.921 -0.841 5.229 1.00 0.00 H new ATOM 0 HD23 LEU A 29 4.692 -1.013 3.473 1.00 0.00 H new ATOM 453 N PHE A 30 4.790 -4.361 1.596 1.00 0.00 N ATOM 454 CA PHE A 30 3.998 -4.295 0.372 1.00 0.00 C ATOM 455 C PHE A 30 3.214 -5.587 0.161 1.00 0.00 C ATOM 456 O PHE A 30 2.000 -5.562 -0.038 1.00 0.00 O ATOM 457 CB PHE A 30 4.904 -4.033 -0.833 1.00 0.00 C ATOM 458 CG PHE A 30 4.221 -3.290 -1.946 1.00 0.00 C ATOM 459 CD1 PHE A 30 2.964 -3.674 -2.383 1.00 0.00 C ATOM 460 CD2 PHE A 30 4.836 -2.208 -2.554 1.00 0.00 C ATOM 461 CE1 PHE A 30 2.334 -2.993 -3.407 1.00 0.00 C ATOM 462 CE2 PHE A 30 4.211 -1.523 -3.578 1.00 0.00 C ATOM 463 CZ PHE A 30 2.958 -1.916 -4.005 1.00 0.00 C ATOM 0 H PHE A 30 5.741 -4.004 1.503 1.00 0.00 H new ATOM 0 HA PHE A 30 3.289 -3.473 0.471 1.00 0.00 H new ATOM 0 HB2 PHE A 30 5.774 -3.463 -0.506 1.00 0.00 H new ATOM 0 HB3 PHE A 30 5.272 -4.985 -1.215 1.00 0.00 H new ATOM 0 HD1 PHE A 30 2.471 -4.515 -1.918 1.00 0.00 H new ATOM 0 HD2 PHE A 30 5.816 -1.896 -2.224 1.00 0.00 H new ATOM 0 HE1 PHE A 30 1.354 -3.303 -3.739 1.00 0.00 H new ATOM 0 HE2 PHE A 30 4.702 -0.681 -4.044 1.00 0.00 H new ATOM 0 HZ PHE A 30 2.467 -1.382 -4.805 1.00 0.00 H new ATOM 473 N GLN A 31 3.918 -6.713 0.207 1.00 0.00 N ATOM 474 CA GLN A 31 3.288 -8.015 0.019 1.00 0.00 C ATOM 475 C GLN A 31 1.886 -8.033 0.621 1.00 0.00 C ATOM 476 O GLN A 31 0.901 -8.260 -0.082 1.00 0.00 O ATOM 477 CB GLN A 31 4.142 -9.114 0.653 1.00 0.00 C ATOM 478 CG GLN A 31 3.720 -10.519 0.254 1.00 0.00 C ATOM 479 CD GLN A 31 3.602 -10.688 -1.248 1.00 0.00 C ATOM 480 OE1 GLN A 31 4.606 -10.779 -1.955 1.00 0.00 O ATOM 481 NE2 GLN A 31 2.371 -10.733 -1.745 1.00 0.00 N ATOM 0 H GLN A 31 4.924 -6.750 0.373 1.00 0.00 H new ATOM 0 HA GLN A 31 3.206 -8.200 -1.052 1.00 0.00 H new ATOM 0 HB2 GLN A 31 5.184 -8.962 0.370 1.00 0.00 H new ATOM 0 HB3 GLN A 31 4.090 -9.022 1.738 1.00 0.00 H new ATOM 0 HG2 GLN A 31 4.445 -11.236 0.641 1.00 0.00 H new ATOM 0 HG3 GLN A 31 2.762 -10.752 0.719 1.00 0.00 H new ATOM 0 HE21 GLN A 31 1.567 -10.654 -1.123 1.00 0.00 H new ATOM 0 HE22 GLN A 31 2.230 -10.847 -2.749 1.00 0.00 H new ATOM 490 N LEU A 32 1.805 -7.794 1.925 1.00 0.00 N ATOM 491 CA LEU A 32 0.523 -7.782 2.622 1.00 0.00 C ATOM 492 C LEU A 32 -0.507 -6.961 1.854 1.00 0.00 C ATOM 493 O LEU A 32 -1.613 -7.430 1.582 1.00 0.00 O ATOM 494 CB LEU A 32 0.693 -7.218 4.033 1.00 0.00 C ATOM 495 CG LEU A 32 1.038 -8.232 5.124 1.00 0.00 C ATOM 496 CD1 LEU A 32 -0.075 -9.258 5.272 1.00 0.00 C ATOM 497 CD2 LEU A 32 2.361 -8.919 4.815 1.00 0.00 C ATOM 0 H LEU A 32 2.611 -7.606 2.521 1.00 0.00 H new ATOM 0 HA LEU A 32 0.164 -8.809 2.689 1.00 0.00 H new ATOM 0 HB2 LEU A 32 1.477 -6.461 4.008 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -0.231 -6.712 4.314 1.00 0.00 H new ATOM 0 HG LEU A 32 1.140 -7.698 6.069 1.00 0.00 H new ATOM 0 HD11 LEU A 32 0.189 -9.971 6.053 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -1.003 -8.752 5.541 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -0.210 -9.787 4.329 1.00 0.00 H new ATOM 0 HD21 LEU A 32 2.591 -9.637 5.602 1.00 0.00 H new ATOM 0 HD22 LEU A 32 2.287 -9.439 3.860 1.00 0.00 H new ATOM 0 HD23 LEU A 32 3.154 -8.173 4.762 1.00 0.00 H new ATOM 509 N TYR A 33 -0.137 -5.734 1.506 1.00 0.00 N ATOM 510 CA TYR A 33 -1.029 -4.846 0.769 1.00 0.00 C ATOM 511 C TYR A 33 -1.568 -5.532 -0.483 1.00 0.00 C ATOM 512 O TYR A 33 -2.696 -5.280 -0.907 1.00 0.00 O ATOM 513 CB TYR A 33 -0.298 -3.559 0.384 1.00 0.00 C ATOM 514 CG TYR A 33 -1.042 -2.721 -0.632 1.00 0.00 C ATOM 515 CD1 TYR A 33 -1.186 -3.152 -1.945 1.00 0.00 C ATOM 516 CD2 TYR A 33 -1.601 -1.500 -0.278 1.00 0.00 C ATOM 517 CE1 TYR A 33 -1.863 -2.390 -2.877 1.00 0.00 C ATOM 518 CE2 TYR A 33 -2.282 -0.731 -1.203 1.00 0.00 C ATOM 519 CZ TYR A 33 -2.410 -1.180 -2.501 1.00 0.00 C ATOM 520 OH TYR A 33 -3.087 -0.419 -3.425 1.00 0.00 O ATOM 0 H TYR A 33 0.775 -5.331 1.722 1.00 0.00 H new ATOM 0 HA TYR A 33 -1.870 -4.598 1.417 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -0.131 -2.963 1.282 1.00 0.00 H new ATOM 0 HB3 TYR A 33 0.683 -3.814 -0.016 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -0.761 -4.099 -2.242 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -1.502 -1.145 0.737 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -1.964 -2.739 -3.894 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -2.711 0.216 -0.911 1.00 0.00 H new ATOM 0 HH TYR A 33 -3.295 -0.967 -4.211 1.00 0.00 H new ATOM 530 N LYS A 34 -0.754 -6.403 -1.069 1.00 0.00 N ATOM 531 CA LYS A 34 -1.147 -7.128 -2.272 1.00 0.00 C ATOM 532 C LYS A 34 -2.105 -8.265 -1.932 1.00 0.00 C ATOM 533 O LYS A 34 -3.263 -8.259 -2.350 1.00 0.00 O ATOM 534 CB LYS A 34 0.089 -7.684 -2.983 1.00 0.00 C ATOM 535 CG LYS A 34 0.997 -6.609 -3.555 1.00 0.00 C ATOM 536 CD LYS A 34 2.176 -7.213 -4.299 1.00 0.00 C ATOM 537 CE LYS A 34 3.365 -6.265 -4.321 1.00 0.00 C ATOM 538 NZ LYS A 34 4.305 -6.580 -5.433 1.00 0.00 N ATOM 0 H LYS A 34 0.182 -6.624 -0.730 1.00 0.00 H new ATOM 0 HA LYS A 34 -1.658 -6.431 -2.936 1.00 0.00 H new ATOM 0 HB2 LYS A 34 0.658 -8.293 -2.281 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -0.232 -8.343 -3.789 1.00 0.00 H new ATOM 0 HG2 LYS A 34 0.427 -5.972 -4.231 1.00 0.00 H new ATOM 0 HG3 LYS A 34 1.362 -5.973 -2.749 1.00 0.00 H new ATOM 0 HD2 LYS A 34 2.465 -8.151 -3.825 1.00 0.00 H new ATOM 0 HD3 LYS A 34 1.880 -7.451 -5.321 1.00 0.00 H new ATOM 0 HE2 LYS A 34 3.010 -5.240 -4.425 1.00 0.00 H new ATOM 0 HE3 LYS A 34 3.894 -6.324 -3.370 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 5.102 -5.912 -5.414 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 4.664 -7.550 -5.320 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 3.807 -6.499 -6.342 1.00 0.00 H new ATOM 552 N ASP A 35 -1.616 -9.238 -1.171 1.00 0.00 N ATOM 553 CA ASP A 35 -2.430 -10.381 -0.773 1.00 0.00 C ATOM 554 C ASP A 35 -3.819 -9.930 -0.330 1.00 0.00 C ATOM 555 O ASP A 35 -4.774 -10.708 -0.358 1.00 0.00 O ATOM 556 CB ASP A 35 -1.746 -11.153 0.357 1.00 0.00 C ATOM 557 CG ASP A 35 -2.231 -12.586 0.454 1.00 0.00 C ATOM 558 OD1 ASP A 35 -2.253 -13.277 -0.586 1.00 0.00 O ATOM 559 OD2 ASP A 35 -2.587 -13.016 1.571 1.00 0.00 O ATOM 0 H ASP A 35 -0.660 -9.258 -0.817 1.00 0.00 H new ATOM 0 HA ASP A 35 -2.538 -11.037 -1.637 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -0.668 -11.147 0.197 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -1.930 -10.645 1.304 1.00 0.00 H new ATOM 564 N LEU A 36 -3.924 -8.671 0.080 1.00 0.00 N ATOM 565 CA LEU A 36 -5.196 -8.117 0.530 1.00 0.00 C ATOM 566 C LEU A 36 -5.876 -7.336 -0.590 1.00 0.00 C ATOM 567 O LEU A 36 -7.010 -7.633 -0.968 1.00 0.00 O ATOM 568 CB LEU A 36 -4.978 -7.208 1.741 1.00 0.00 C ATOM 569 CG LEU A 36 -4.268 -7.843 2.937 1.00 0.00 C ATOM 570 CD1 LEU A 36 -3.661 -6.771 3.829 1.00 0.00 C ATOM 571 CD2 LEU A 36 -5.232 -8.714 3.729 1.00 0.00 C ATOM 0 H LEU A 36 -3.144 -8.015 0.110 1.00 0.00 H new ATOM 0 HA LEU A 36 -5.844 -8.945 0.816 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -4.401 -6.341 1.420 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -5.949 -6.840 2.073 1.00 0.00 H new ATOM 0 HG LEU A 36 -3.462 -8.474 2.563 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -3.160 -7.242 4.675 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -2.938 -6.189 3.258 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -4.449 -6.113 4.195 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -4.709 -9.158 4.576 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -6.059 -8.104 4.092 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -5.619 -9.505 3.087 1.00 0.00 H new ATOM 583 N VAL A 37 -5.176 -6.337 -1.118 1.00 0.00 N ATOM 584 CA VAL A 37 -5.712 -5.515 -2.197 1.00 0.00 C ATOM 585 C VAL A 37 -5.688 -6.267 -3.523 1.00 0.00 C ATOM 586 O VAL A 37 -6.706 -6.372 -4.208 1.00 0.00 O ATOM 587 CB VAL A 37 -4.920 -4.203 -2.349 1.00 0.00 C ATOM 588 CG1 VAL A 37 -5.465 -3.381 -3.507 1.00 0.00 C ATOM 589 CG2 VAL A 37 -4.956 -3.406 -1.054 1.00 0.00 C ATOM 0 H VAL A 37 -4.237 -6.077 -0.816 1.00 0.00 H new ATOM 0 HA VAL A 37 -6.743 -5.280 -1.934 1.00 0.00 H new ATOM 0 HB VAL A 37 -3.881 -4.449 -2.568 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -4.893 -2.458 -3.599 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -5.381 -3.953 -4.431 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -6.512 -3.142 -3.322 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -4.391 -2.482 -1.180 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -5.989 -3.168 -0.802 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -4.513 -3.996 -0.251 1.00 0.00 H new ATOM 599 N VAL A 38 -4.519 -6.789 -3.881 1.00 0.00 N ATOM 600 CA VAL A 38 -4.363 -7.533 -5.125 1.00 0.00 C ATOM 601 C VAL A 38 -5.241 -8.779 -5.135 1.00 0.00 C ATOM 602 O VAL A 38 -5.476 -9.377 -6.184 1.00 0.00 O ATOM 603 CB VAL A 38 -2.897 -7.949 -5.350 1.00 0.00 C ATOM 604 CG1 VAL A 38 -2.809 -9.055 -6.391 1.00 0.00 C ATOM 605 CG2 VAL A 38 -2.060 -6.748 -5.763 1.00 0.00 C ATOM 0 H VAL A 38 -3.666 -6.710 -3.327 1.00 0.00 H new ATOM 0 HA VAL A 38 -4.672 -6.868 -5.932 1.00 0.00 H new ATOM 0 HB VAL A 38 -2.499 -8.335 -4.411 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -1.766 -9.336 -6.536 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -3.374 -9.922 -6.049 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -3.224 -8.701 -7.334 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -1.027 -7.060 -5.918 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -2.455 -6.330 -6.689 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -2.097 -5.992 -4.979 1.00 0.00 H new ATOM 615 N SER A 39 -5.724 -9.164 -3.958 1.00 0.00 N ATOM 616 CA SER A 39 -6.574 -10.342 -3.830 1.00 0.00 C ATOM 617 C SER A 39 -8.049 -9.957 -3.894 1.00 0.00 C ATOM 618 O SER A 39 -8.928 -10.782 -3.646 1.00 0.00 O ATOM 619 CB SER A 39 -6.282 -11.067 -2.515 1.00 0.00 C ATOM 620 OG SER A 39 -7.009 -12.281 -2.429 1.00 0.00 O ATOM 0 H SER A 39 -5.541 -8.678 -3.080 1.00 0.00 H new ATOM 0 HA SER A 39 -6.354 -11.010 -4.662 1.00 0.00 H new ATOM 0 HB2 SER A 39 -5.214 -11.273 -2.439 1.00 0.00 H new ATOM 0 HB3 SER A 39 -6.543 -10.423 -1.675 1.00 0.00 H new ATOM 0 HG SER A 39 -7.876 -12.175 -2.874 1.00 0.00 H new ATOM 626 N GLN A 40 -8.311 -8.698 -4.229 1.00 0.00 N ATOM 627 CA GLN A 40 -9.679 -8.202 -4.325 1.00 0.00 C ATOM 628 C GLN A 40 -10.429 -8.415 -3.014 1.00 0.00 C ATOM 629 O GLN A 40 -11.608 -8.770 -3.012 1.00 0.00 O ATOM 630 CB GLN A 40 -10.418 -8.901 -5.468 1.00 0.00 C ATOM 631 CG GLN A 40 -9.808 -8.639 -6.836 1.00 0.00 C ATOM 632 CD GLN A 40 -10.136 -9.727 -7.839 1.00 0.00 C ATOM 633 OE1 GLN A 40 -10.797 -9.480 -8.848 1.00 0.00 O ATOM 634 NE2 GLN A 40 -9.674 -10.942 -7.567 1.00 0.00 N ATOM 0 H GLN A 40 -7.594 -8.003 -4.438 1.00 0.00 H new ATOM 0 HA GLN A 40 -9.637 -7.132 -4.529 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -10.425 -9.975 -5.282 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -11.457 -8.571 -5.473 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -10.168 -7.682 -7.213 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -8.726 -8.556 -6.737 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -9.130 -11.103 -6.719 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -9.863 -11.714 -8.206 1.00 0.00 H new ATOM 643 N VAL A 41 -9.737 -8.197 -1.900 1.00 0.00 N ATOM 644 CA VAL A 41 -10.338 -8.365 -0.582 1.00 0.00 C ATOM 645 C VAL A 41 -10.668 -7.016 0.047 1.00 0.00 C ATOM 646 O VAL A 41 -11.719 -6.849 0.666 1.00 0.00 O ATOM 647 CB VAL A 41 -9.407 -9.146 0.364 1.00 0.00 C ATOM 648 CG1 VAL A 41 -9.954 -9.133 1.783 1.00 0.00 C ATOM 649 CG2 VAL A 41 -9.220 -10.572 -0.131 1.00 0.00 C ATOM 0 H VAL A 41 -8.760 -7.904 -1.884 1.00 0.00 H new ATOM 0 HA VAL A 41 -11.258 -8.932 -0.723 1.00 0.00 H new ATOM 0 HB VAL A 41 -8.433 -8.657 0.372 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -9.283 -9.690 2.437 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -10.031 -8.104 2.134 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -10.941 -9.596 1.797 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -8.559 -11.110 0.549 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -10.187 -11.073 -0.170 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -8.779 -10.556 -1.128 1.00 0.00 H new ATOM 659 N ILE A 42 -9.764 -6.056 -0.117 1.00 0.00 N ATOM 660 CA ILE A 42 -9.960 -4.720 0.433 1.00 0.00 C ATOM 661 C ILE A 42 -9.496 -3.648 -0.547 1.00 0.00 C ATOM 662 O ILE A 42 -8.911 -3.954 -1.586 1.00 0.00 O ATOM 663 CB ILE A 42 -9.205 -4.544 1.764 1.00 0.00 C ATOM 664 CG1 ILE A 42 -7.697 -4.672 1.541 1.00 0.00 C ATOM 665 CG2 ILE A 42 -9.684 -5.566 2.784 1.00 0.00 C ATOM 666 CD1 ILE A 42 -6.870 -4.196 2.715 1.00 0.00 C ATOM 0 H ILE A 42 -8.889 -6.178 -0.626 1.00 0.00 H new ATOM 0 HA ILE A 42 -11.029 -4.606 0.612 1.00 0.00 H new ATOM 0 HB ILE A 42 -9.412 -3.547 2.153 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -7.455 -5.715 1.336 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -7.419 -4.100 0.656 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -9.141 -5.429 3.719 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -10.751 -5.431 2.961 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -9.504 -6.572 2.404 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -5.811 -4.316 2.487 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -7.083 -3.144 2.907 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -7.120 -4.784 3.598 1.00 0.00 H new ATOM 678 N SER A 43 -9.761 -2.390 -0.209 1.00 0.00 N ATOM 679 CA SER A 43 -9.373 -1.272 -1.060 1.00 0.00 C ATOM 680 C SER A 43 -8.104 -0.607 -0.538 1.00 0.00 C ATOM 681 O SER A 43 -7.896 -0.504 0.671 1.00 0.00 O ATOM 682 CB SER A 43 -10.506 -0.246 -1.137 1.00 0.00 C ATOM 683 OG SER A 43 -10.322 0.635 -2.232 1.00 0.00 O ATOM 0 H SER A 43 -10.243 -2.120 0.648 1.00 0.00 H new ATOM 0 HA SER A 43 -9.174 -1.659 -2.059 1.00 0.00 H new ATOM 0 HB2 SER A 43 -11.461 -0.761 -1.237 1.00 0.00 H new ATOM 0 HB3 SER A 43 -10.547 0.325 -0.210 1.00 0.00 H new ATOM 0 HG SER A 43 -11.060 1.280 -2.261 1.00 0.00 H new ATOM 689 N ALA A 44 -7.257 -0.157 -1.458 1.00 0.00 N ATOM 690 CA ALA A 44 -6.009 0.501 -1.092 1.00 0.00 C ATOM 691 C ALA A 44 -6.203 1.418 0.110 1.00 0.00 C ATOM 692 O ALA A 44 -5.370 1.455 1.015 1.00 0.00 O ATOM 693 CB ALA A 44 -5.460 1.286 -2.274 1.00 0.00 C ATOM 0 H ALA A 44 -7.413 -0.236 -2.463 1.00 0.00 H new ATOM 0 HA ALA A 44 -5.289 -0.269 -0.815 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -4.528 1.772 -1.986 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -5.274 0.607 -3.106 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -6.185 2.042 -2.577 1.00 0.00 H new ATOM 699 N GLU A 45 -7.308 2.157 0.112 1.00 0.00 N ATOM 700 CA GLU A 45 -7.610 3.076 1.204 1.00 0.00 C ATOM 701 C GLU A 45 -7.760 2.323 2.523 1.00 0.00 C ATOM 702 O GLU A 45 -7.196 2.719 3.542 1.00 0.00 O ATOM 703 CB GLU A 45 -8.890 3.859 0.902 1.00 0.00 C ATOM 704 CG GLU A 45 -8.654 5.120 0.088 1.00 0.00 C ATOM 705 CD GLU A 45 -7.451 5.908 0.568 1.00 0.00 C ATOM 706 OE1 GLU A 45 -7.555 6.567 1.623 1.00 0.00 O ATOM 707 OE2 GLU A 45 -6.404 5.864 -0.112 1.00 0.00 O ATOM 0 H GLU A 45 -8.008 2.138 -0.629 1.00 0.00 H new ATOM 0 HA GLU A 45 -6.779 3.775 1.297 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -9.583 3.213 0.363 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -9.372 4.128 1.842 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -8.513 4.851 -0.959 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -9.541 5.752 0.138 1.00 0.00 H new ATOM 714 N GLU A 46 -8.525 1.236 2.493 1.00 0.00 N ATOM 715 CA GLU A 46 -8.750 0.429 3.686 1.00 0.00 C ATOM 716 C GLU A 46 -7.426 -0.016 4.301 1.00 0.00 C ATOM 717 O GLU A 46 -7.236 0.057 5.515 1.00 0.00 O ATOM 718 CB GLU A 46 -9.604 -0.795 3.348 1.00 0.00 C ATOM 719 CG GLU A 46 -10.242 -1.447 4.563 1.00 0.00 C ATOM 720 CD GLU A 46 -11.418 -0.655 5.100 1.00 0.00 C ATOM 721 OE1 GLU A 46 -12.190 -0.112 4.282 1.00 0.00 O ATOM 722 OE2 GLU A 46 -11.566 -0.577 6.337 1.00 0.00 O ATOM 0 H GLU A 46 -8.999 0.895 1.657 1.00 0.00 H new ATOM 0 HA GLU A 46 -9.280 1.044 4.413 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -10.388 -0.499 2.651 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -8.983 -1.530 2.836 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -10.575 -2.451 4.299 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -9.493 -1.556 5.348 1.00 0.00 H new ATOM 729 N PHE A 47 -6.512 -0.476 3.453 1.00 0.00 N ATOM 730 CA PHE A 47 -5.206 -0.935 3.911 1.00 0.00 C ATOM 731 C PHE A 47 -4.506 0.147 4.729 1.00 0.00 C ATOM 732 O PHE A 47 -4.276 -0.018 5.927 1.00 0.00 O ATOM 733 CB PHE A 47 -4.334 -1.332 2.718 1.00 0.00 C ATOM 734 CG PHE A 47 -2.982 -1.856 3.112 1.00 0.00 C ATOM 735 CD1 PHE A 47 -2.821 -3.180 3.486 1.00 0.00 C ATOM 736 CD2 PHE A 47 -1.874 -1.025 3.108 1.00 0.00 C ATOM 737 CE1 PHE A 47 -1.578 -3.666 3.849 1.00 0.00 C ATOM 738 CE2 PHE A 47 -0.629 -1.505 3.469 1.00 0.00 C ATOM 739 CZ PHE A 47 -0.481 -2.827 3.841 1.00 0.00 C ATOM 0 H PHE A 47 -6.652 -0.541 2.445 1.00 0.00 H new ATOM 0 HA PHE A 47 -5.358 -1.807 4.547 1.00 0.00 H new ATOM 0 HB2 PHE A 47 -4.854 -2.092 2.135 1.00 0.00 H new ATOM 0 HB3 PHE A 47 -4.204 -0.466 2.069 1.00 0.00 H new ATOM 0 HD1 PHE A 47 -3.676 -3.840 3.494 1.00 0.00 H new ATOM 0 HD2 PHE A 47 -1.984 0.010 2.820 1.00 0.00 H new ATOM 0 HE1 PHE A 47 -1.465 -4.700 4.138 1.00 0.00 H new ATOM 0 HE2 PHE A 47 0.227 -0.847 3.460 1.00 0.00 H new ATOM 0 HZ PHE A 47 0.490 -3.204 4.125 1.00 0.00 H new ATOM 749 N TRP A 48 -4.171 1.252 4.073 1.00 0.00 N ATOM 750 CA TRP A 48 -3.497 2.361 4.739 1.00 0.00 C ATOM 751 C TRP A 48 -4.287 2.826 5.957 1.00 0.00 C ATOM 752 O TRP A 48 -3.736 2.968 7.049 1.00 0.00 O ATOM 753 CB TRP A 48 -3.303 3.525 3.766 1.00 0.00 C ATOM 754 CG TRP A 48 -2.331 3.225 2.666 1.00 0.00 C ATOM 755 CD1 TRP A 48 -2.579 3.251 1.323 1.00 0.00 C ATOM 756 CD2 TRP A 48 -0.957 2.851 2.816 1.00 0.00 C ATOM 757 NE1 TRP A 48 -1.441 2.917 0.629 1.00 0.00 N ATOM 758 CE2 TRP A 48 -0.432 2.668 1.521 1.00 0.00 C ATOM 759 CE3 TRP A 48 -0.118 2.656 3.916 1.00 0.00 C ATOM 760 CZ2 TRP A 48 0.892 2.297 1.301 1.00 0.00 C ATOM 761 CZ3 TRP A 48 1.195 2.288 3.696 1.00 0.00 C ATOM 762 CH2 TRP A 48 1.690 2.113 2.397 1.00 0.00 C ATOM 0 H TRP A 48 -4.355 1.404 3.081 1.00 0.00 H new ATOM 0 HA TRP A 48 -2.521 2.011 5.075 1.00 0.00 H new ATOM 0 HB2 TRP A 48 -4.266 3.787 3.328 1.00 0.00 H new ATOM 0 HB3 TRP A 48 -2.956 4.398 4.319 1.00 0.00 H new ATOM 0 HD1 TRP A 48 -3.529 3.498 0.873 1.00 0.00 H new ATOM 0 HE1 TRP A 48 -1.361 2.863 -0.386 1.00 0.00 H new ATOM 0 HE3 TRP A 48 -0.490 2.791 4.921 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 1.275 2.159 0.301 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 1.851 2.133 4.540 1.00 0.00 H new ATOM 0 HH2 TRP A 48 2.722 1.827 2.258 1.00 0.00 H new ATOM 773 N ALA A 49 -5.581 3.061 5.763 1.00 0.00 N ATOM 774 CA ALA A 49 -6.447 3.507 6.848 1.00 0.00 C ATOM 775 C ALA A 49 -6.056 2.851 8.168 1.00 0.00 C ATOM 776 O ALA A 49 -6.046 3.499 9.214 1.00 0.00 O ATOM 777 CB ALA A 49 -7.902 3.209 6.518 1.00 0.00 C ATOM 0 H ALA A 49 -6.052 2.950 4.865 1.00 0.00 H new ATOM 0 HA ALA A 49 -6.324 4.584 6.958 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -8.537 3.547 7.337 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -8.182 3.730 5.602 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -8.031 2.136 6.378 1.00 0.00 H new