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+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 MET CE :methyl 174:sc= 0 (180deg=-0.103) USER MOD Single : A 24 GLN : amide:sc= -0.0676 X(o=-0.068,f=0) USER MOD Single : A 31 GLN : amide:sc= -5.36! C(o=-5.4!,f=-15!) USER MOD Single : A 33 TYR OH : rot 30:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ -124:sc= 0.0682 (180deg=0) USER MOD Single : A 39 SER OG : rot -39:sc= 0.585 USER MOD Single : A 40 GLN : amide:sc=-0.00055 X(o=-0.00055,f=0) USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 264 N LYS A 19 2.979 7.105 1.558 1.00 0.00 N ATOM 265 CA LYS A 19 2.605 5.710 1.359 1.00 0.00 C ATOM 266 C LYS A 19 3.578 5.016 0.412 1.00 0.00 C ATOM 267 O LYS A 19 3.968 3.871 0.638 1.00 0.00 O ATOM 268 CB LYS A 19 1.182 5.616 0.804 1.00 0.00 C ATOM 269 CG LYS A 19 0.132 6.229 1.715 1.00 0.00 C ATOM 270 CD LYS A 19 -1.217 6.330 1.022 1.00 0.00 C ATOM 271 CE LYS A 19 -2.341 6.555 2.021 1.00 0.00 C ATOM 272 NZ LYS A 19 -2.362 7.956 2.527 1.00 0.00 N ATOM 0 HA LYS A 19 2.645 5.208 2.326 1.00 0.00 H new ATOM 0 HB2 LYS A 19 1.145 6.114 -0.165 1.00 0.00 H new ATOM 0 HB3 LYS A 19 0.936 4.568 0.634 1.00 0.00 H new ATOM 0 HG2 LYS A 19 0.034 5.625 2.617 1.00 0.00 H new ATOM 0 HG3 LYS A 19 0.456 7.221 2.029 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -1.198 7.150 0.304 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -1.407 5.417 0.458 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -3.297 6.325 1.550 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -2.225 5.868 2.859 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -3.142 8.068 3.205 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -1.460 8.168 2.999 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -2.499 8.611 1.731 1.00 0.00 H new ATOM 286 N ASN A 20 3.967 5.717 -0.648 1.00 0.00 N ATOM 287 CA ASN A 20 4.896 5.167 -1.629 1.00 0.00 C ATOM 288 C ASN A 20 6.271 4.938 -1.007 1.00 0.00 C ATOM 289 O ASN A 20 6.827 3.843 -1.094 1.00 0.00 O ATOM 290 CB ASN A 20 5.018 6.108 -2.829 1.00 0.00 C ATOM 291 CG ASN A 20 3.996 5.803 -3.908 1.00 0.00 C ATOM 292 OD1 ASN A 20 4.108 4.806 -4.621 1.00 0.00 O ATOM 293 ND2 ASN A 20 2.993 6.665 -4.033 1.00 0.00 N ATOM 0 H ASN A 20 3.654 6.666 -0.850 1.00 0.00 H new ATOM 0 HA ASN A 20 4.504 4.207 -1.966 1.00 0.00 H new ATOM 0 HB2 ASN A 20 4.893 7.138 -2.494 1.00 0.00 H new ATOM 0 HB3 ASN A 20 6.021 6.029 -3.249 1.00 0.00 H new ATOM 0 HD21 ASN A 20 2.276 6.513 -4.742 1.00 0.00 H new ATOM 0 HD22 ASN A 20 2.940 7.478 -3.420 1.00 0.00 H new ATOM 300 N ARG A 21 6.812 5.977 -0.381 1.00 0.00 N ATOM 301 CA ARG A 21 8.121 5.889 0.255 1.00 0.00 C ATOM 302 C ARG A 21 8.199 4.673 1.173 1.00 0.00 C ATOM 303 O ARG A 21 9.147 3.891 1.103 1.00 0.00 O ATOM 304 CB ARG A 21 8.411 7.162 1.052 1.00 0.00 C ATOM 305 CG ARG A 21 9.775 7.163 1.723 1.00 0.00 C ATOM 306 CD ARG A 21 9.772 8.003 2.991 1.00 0.00 C ATOM 307 NE ARG A 21 10.852 7.628 3.899 1.00 0.00 N ATOM 308 CZ ARG A 21 11.002 8.142 5.114 1.00 0.00 C ATOM 309 NH1 ARG A 21 10.145 9.047 5.565 1.00 0.00 N ATOM 310 NH2 ARG A 21 12.011 7.750 5.882 1.00 0.00 N ATOM 0 H ARG A 21 6.364 6.890 -0.300 1.00 0.00 H new ATOM 0 HA ARG A 21 8.871 5.780 -0.528 1.00 0.00 H new ATOM 0 HB2 ARG A 21 8.343 8.021 0.385 1.00 0.00 H new ATOM 0 HB3 ARG A 21 7.641 7.287 1.813 1.00 0.00 H new ATOM 0 HG2 ARG A 21 10.064 6.140 1.964 1.00 0.00 H new ATOM 0 HG3 ARG A 21 10.522 7.551 1.030 1.00 0.00 H new ATOM 0 HD2 ARG A 21 9.869 9.056 2.728 1.00 0.00 H new ATOM 0 HD3 ARG A 21 8.815 7.888 3.499 1.00 0.00 H new ATOM 0 HE ARG A 21 11.528 6.933 3.583 1.00 0.00 H new ATOM 0 HH11 ARG A 21 9.368 9.350 4.978 1.00 0.00 H new ATOM 0 HH12 ARG A 21 10.263 9.440 6.499 1.00 0.00 H new ATOM 0 HH21 ARG A 21 12.672 7.053 5.539 1.00 0.00 H new ATOM 0 HH22 ARG A 21 12.125 8.146 6.815 1.00 0.00 H new ATOM 324 N MET A 22 7.197 4.521 2.032 1.00 0.00 N ATOM 325 CA MET A 22 7.152 3.399 2.963 1.00 0.00 C ATOM 326 C MET A 22 7.188 2.070 2.215 1.00 0.00 C ATOM 327 O MET A 22 7.831 1.116 2.655 1.00 0.00 O ATOM 328 CB MET A 22 5.893 3.477 3.828 1.00 0.00 C ATOM 329 CG MET A 22 5.715 4.817 4.523 1.00 0.00 C ATOM 330 SD MET A 22 4.024 5.088 5.087 1.00 0.00 S ATOM 331 CE MET A 22 3.828 3.728 6.236 1.00 0.00 C ATOM 0 H MET A 22 6.405 5.160 2.103 1.00 0.00 H new ATOM 0 HA MET A 22 8.030 3.457 3.606 1.00 0.00 H new ATOM 0 HB2 MET A 22 5.021 3.282 3.204 1.00 0.00 H new ATOM 0 HB3 MET A 22 5.929 2.689 4.580 1.00 0.00 H new ATOM 0 HG2 MET A 22 6.392 4.872 5.376 1.00 0.00 H new ATOM 0 HG3 MET A 22 5.998 5.617 3.839 1.00 0.00 H new ATOM 0 HE1 MET A 22 2.870 3.820 6.748 1.00 0.00 H new ATOM 0 HE2 MET A 22 3.859 2.784 5.692 1.00 0.00 H new ATOM 0 HE3 MET A 22 4.635 3.751 6.968 1.00 0.00 H new ATOM 341 N LEU A 23 6.493 2.014 1.084 1.00 0.00 N ATOM 342 CA LEU A 23 6.446 0.801 0.275 1.00 0.00 C ATOM 343 C LEU A 23 7.839 0.417 -0.213 1.00 0.00 C ATOM 344 O LEU A 23 8.304 -0.698 0.024 1.00 0.00 O ATOM 345 CB LEU A 23 5.511 0.998 -0.920 1.00 0.00 C ATOM 346 CG LEU A 23 4.013 0.980 -0.610 1.00 0.00 C ATOM 347 CD1 LEU A 23 3.207 1.329 -1.852 1.00 0.00 C ATOM 348 CD2 LEU A 23 3.597 -0.379 -0.066 1.00 0.00 C ATOM 0 H LEU A 23 5.955 2.794 0.707 1.00 0.00 H new ATOM 0 HA LEU A 23 6.064 -0.007 0.899 1.00 0.00 H new ATOM 0 HB2 LEU A 23 5.753 1.950 -1.392 1.00 0.00 H new ATOM 0 HB3 LEU A 23 5.720 0.218 -1.652 1.00 0.00 H new ATOM 0 HG LEU A 23 3.810 1.732 0.153 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.144 1.311 -1.613 1.00 0.00 H new ATOM 0 HD12 LEU A 23 3.485 2.325 -2.198 1.00 0.00 H new ATOM 0 HD13 LEU A 23 3.414 0.601 -2.637 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.528 -0.373 0.149 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.814 -1.149 -0.806 1.00 0.00 H new ATOM 0 HD23 LEU A 23 4.150 -0.589 0.849 1.00 0.00 H new ATOM 360 N GLN A 24 8.500 1.348 -0.893 1.00 0.00 N ATOM 361 CA GLN A 24 9.840 1.106 -1.413 1.00 0.00 C ATOM 362 C GLN A 24 10.794 0.705 -0.293 1.00 0.00 C ATOM 363 O GLN A 24 11.408 -0.360 -0.340 1.00 0.00 O ATOM 364 CB GLN A 24 10.367 2.354 -2.125 1.00 0.00 C ATOM 365 CG GLN A 24 9.789 2.549 -3.517 1.00 0.00 C ATOM 366 CD GLN A 24 10.521 1.741 -4.571 1.00 0.00 C ATOM 367 OE1 GLN A 24 11.447 2.234 -5.216 1.00 0.00 O ATOM 368 NE2 GLN A 24 10.109 0.492 -4.752 1.00 0.00 N ATOM 0 H GLN A 24 8.130 2.276 -1.097 1.00 0.00 H new ATOM 0 HA GLN A 24 9.782 0.285 -2.128 1.00 0.00 H new ATOM 0 HB2 GLN A 24 10.139 3.231 -1.520 1.00 0.00 H new ATOM 0 HB3 GLN A 24 11.453 2.290 -2.197 1.00 0.00 H new ATOM 0 HG2 GLN A 24 8.737 2.265 -3.513 1.00 0.00 H new ATOM 0 HG3 GLN A 24 9.833 3.606 -3.780 1.00 0.00 H new ATOM 0 HE21 GLN A 24 9.338 0.124 -4.195 1.00 0.00 H new ATOM 0 HE22 GLN A 24 10.564 -0.099 -5.448 1.00 0.00 H new ATOM 377 N GLU A 25 10.913 1.566 0.713 1.00 0.00 N ATOM 378 CA GLU A 25 11.794 1.301 1.845 1.00 0.00 C ATOM 379 C GLU A 25 11.438 -0.024 2.513 1.00 0.00 C ATOM 380 O GLU A 25 12.317 -0.811 2.864 1.00 0.00 O ATOM 381 CB GLU A 25 11.707 2.438 2.865 1.00 0.00 C ATOM 382 CG GLU A 25 10.385 2.486 3.612 1.00 0.00 C ATOM 383 CD GLU A 25 10.225 3.750 4.434 1.00 0.00 C ATOM 384 OE1 GLU A 25 9.771 4.769 3.871 1.00 0.00 O ATOM 385 OE2 GLU A 25 10.552 3.721 5.638 1.00 0.00 O ATOM 0 H GLU A 25 10.411 2.452 0.767 1.00 0.00 H new ATOM 0 HA GLU A 25 12.815 1.236 1.470 1.00 0.00 H new ATOM 0 HB2 GLU A 25 12.518 2.331 3.585 1.00 0.00 H new ATOM 0 HB3 GLU A 25 11.859 3.388 2.352 1.00 0.00 H new ATOM 0 HG2 GLU A 25 9.565 2.416 2.897 1.00 0.00 H new ATOM 0 HG3 GLU A 25 10.311 1.619 4.268 1.00 0.00 H new ATOM 392 N ASP A 26 10.142 -0.263 2.685 1.00 0.00 N ATOM 393 CA ASP A 26 9.668 -1.493 3.310 1.00 0.00 C ATOM 394 C ASP A 26 9.006 -2.405 2.282 1.00 0.00 C ATOM 395 O ASP A 26 7.784 -2.428 2.132 1.00 0.00 O ATOM 396 CB ASP A 26 8.683 -1.171 4.435 1.00 0.00 C ATOM 397 CG ASP A 26 9.210 -0.111 5.381 1.00 0.00 C ATOM 398 OD1 ASP A 26 10.338 -0.277 5.891 1.00 0.00 O ATOM 399 OD2 ASP A 26 8.495 0.887 5.611 1.00 0.00 O ATOM 0 H ASP A 26 9.402 0.378 2.401 1.00 0.00 H new ATOM 0 HA ASP A 26 10.529 -2.014 3.729 1.00 0.00 H new ATOM 0 HB2 ASP A 26 7.741 -0.832 4.003 1.00 0.00 H new ATOM 0 HB3 ASP A 26 8.468 -2.080 4.997 1.00 0.00 H new ATOM 404 N PRO A 27 9.830 -3.174 1.555 1.00 0.00 N ATOM 405 CA PRO A 27 9.347 -4.101 0.528 1.00 0.00 C ATOM 406 C PRO A 27 8.604 -5.292 1.125 1.00 0.00 C ATOM 407 O PRO A 27 7.801 -5.936 0.451 1.00 0.00 O ATOM 408 CB PRO A 27 10.631 -4.565 -0.164 1.00 0.00 C ATOM 409 CG PRO A 27 11.697 -4.395 0.863 1.00 0.00 C ATOM 410 CD PRO A 27 11.297 -3.198 1.680 1.00 0.00 C ATOM 0 HA PRO A 27 8.632 -3.627 -0.144 1.00 0.00 H new ATOM 0 HB2 PRO A 27 10.554 -5.603 -0.487 1.00 0.00 H new ATOM 0 HB3 PRO A 27 10.839 -3.970 -1.053 1.00 0.00 H new ATOM 0 HG2 PRO A 27 11.782 -5.284 1.488 1.00 0.00 H new ATOM 0 HG3 PRO A 27 12.669 -4.241 0.395 1.00 0.00 H new ATOM 0 HD2 PRO A 27 11.610 -3.298 2.719 1.00 0.00 H new ATOM 0 HD3 PRO A 27 11.748 -2.282 1.298 1.00 0.00 H new ATOM 418 N VAL A 28 8.877 -5.578 2.394 1.00 0.00 N ATOM 419 CA VAL A 28 8.233 -6.690 3.082 1.00 0.00 C ATOM 420 C VAL A 28 6.774 -6.374 3.391 1.00 0.00 C ATOM 421 O VAL A 28 5.903 -7.238 3.282 1.00 0.00 O ATOM 422 CB VAL A 28 8.961 -7.035 4.395 1.00 0.00 C ATOM 423 CG1 VAL A 28 8.185 -8.083 5.177 1.00 0.00 C ATOM 424 CG2 VAL A 28 10.377 -7.512 4.109 1.00 0.00 C ATOM 0 H VAL A 28 9.540 -5.055 2.966 1.00 0.00 H new ATOM 0 HA VAL A 28 8.282 -7.548 2.412 1.00 0.00 H new ATOM 0 HB VAL A 28 9.021 -6.133 5.004 1.00 0.00 H new ATOM 0 HG11 VAL A 28 8.715 -8.314 6.101 1.00 0.00 H new ATOM 0 HG12 VAL A 28 7.193 -7.699 5.414 1.00 0.00 H new ATOM 0 HG13 VAL A 28 8.090 -8.988 4.577 1.00 0.00 H new ATOM 0 HG21 VAL A 28 10.877 -7.751 5.048 1.00 0.00 H new ATOM 0 HG22 VAL A 28 10.341 -8.401 3.480 1.00 0.00 H new ATOM 0 HG23 VAL A 28 10.929 -6.725 3.594 1.00 0.00 H new ATOM 434 N LEU A 29 6.513 -5.130 3.778 1.00 0.00 N ATOM 435 CA LEU A 29 5.158 -4.698 4.103 1.00 0.00 C ATOM 436 C LEU A 29 4.278 -4.680 2.857 1.00 0.00 C ATOM 437 O LEU A 29 3.102 -5.041 2.909 1.00 0.00 O ATOM 438 CB LEU A 29 5.183 -3.309 4.743 1.00 0.00 C ATOM 439 CG LEU A 29 3.871 -2.526 4.700 1.00 0.00 C ATOM 440 CD1 LEU A 29 2.932 -2.997 5.800 1.00 0.00 C ATOM 441 CD2 LEU A 29 4.136 -1.033 4.826 1.00 0.00 C ATOM 0 H LEU A 29 7.222 -4.403 3.874 1.00 0.00 H new ATOM 0 HA LEU A 29 4.737 -5.411 4.812 1.00 0.00 H new ATOM 0 HB2 LEU A 29 5.485 -3.417 5.785 1.00 0.00 H new ATOM 0 HB3 LEU A 29 5.953 -2.717 4.248 1.00 0.00 H new ATOM 0 HG LEU A 29 3.392 -2.710 3.738 1.00 0.00 H new ATOM 0 HD11 LEU A 29 2.003 -2.428 5.754 1.00 0.00 H new ATOM 0 HD12 LEU A 29 2.716 -4.057 5.665 1.00 0.00 H new ATOM 0 HD13 LEU A 29 3.403 -2.844 6.771 1.00 0.00 H new ATOM 0 HD21 LEU A 29 3.191 -0.492 4.793 1.00 0.00 H new ATOM 0 HD22 LEU A 29 4.637 -0.831 5.773 1.00 0.00 H new ATOM 0 HD23 LEU A 29 4.770 -0.705 4.002 1.00 0.00 H new ATOM 453 N PHE A 30 4.857 -4.261 1.737 1.00 0.00 N ATOM 454 CA PHE A 30 4.126 -4.197 0.476 1.00 0.00 C ATOM 455 C PHE A 30 3.302 -5.463 0.261 1.00 0.00 C ATOM 456 O PHE A 30 2.094 -5.398 0.036 1.00 0.00 O ATOM 457 CB PHE A 30 5.096 -4.002 -0.691 1.00 0.00 C ATOM 458 CG PHE A 30 4.503 -3.244 -1.844 1.00 0.00 C ATOM 459 CD1 PHE A 30 3.215 -3.514 -2.278 1.00 0.00 C ATOM 460 CD2 PHE A 30 5.233 -2.261 -2.493 1.00 0.00 C ATOM 461 CE1 PHE A 30 2.667 -2.818 -3.339 1.00 0.00 C ATOM 462 CE2 PHE A 30 4.689 -1.562 -3.554 1.00 0.00 C ATOM 463 CZ PHE A 30 3.404 -1.840 -3.977 1.00 0.00 C ATOM 0 H PHE A 30 5.830 -3.961 1.676 1.00 0.00 H new ATOM 0 HA PHE A 30 3.447 -3.345 0.521 1.00 0.00 H new ATOM 0 HB2 PHE A 30 5.979 -3.472 -0.334 1.00 0.00 H new ATOM 0 HB3 PHE A 30 5.430 -4.978 -1.042 1.00 0.00 H new ATOM 0 HD1 PHE A 30 2.633 -4.277 -1.782 1.00 0.00 H new ATOM 0 HD2 PHE A 30 6.238 -2.039 -2.166 1.00 0.00 H new ATOM 0 HE1 PHE A 30 1.663 -3.039 -3.669 1.00 0.00 H new ATOM 0 HE2 PHE A 30 5.268 -0.799 -4.052 1.00 0.00 H new ATOM 0 HZ PHE A 30 2.977 -1.294 -4.805 1.00 0.00 H new ATOM 473 N GLN A 31 3.965 -6.613 0.331 1.00 0.00 N ATOM 474 CA GLN A 31 3.294 -7.894 0.143 1.00 0.00 C ATOM 475 C GLN A 31 1.873 -7.851 0.696 1.00 0.00 C ATOM 476 O GLN A 31 0.911 -8.149 -0.012 1.00 0.00 O ATOM 477 CB GLN A 31 4.085 -9.013 0.823 1.00 0.00 C ATOM 478 CG GLN A 31 3.758 -10.398 0.290 1.00 0.00 C ATOM 479 CD GLN A 31 2.277 -10.590 0.031 1.00 0.00 C ATOM 480 OE1 GLN A 31 1.500 -10.836 0.953 1.00 0.00 O ATOM 481 NE2 GLN A 31 1.878 -10.477 -1.231 1.00 0.00 N ATOM 0 H GLN A 31 4.966 -6.684 0.516 1.00 0.00 H new ATOM 0 HA GLN A 31 3.242 -8.094 -0.927 1.00 0.00 H new ATOM 0 HB2 GLN A 31 5.151 -8.825 0.693 1.00 0.00 H new ATOM 0 HB3 GLN A 31 3.886 -8.988 1.894 1.00 0.00 H new ATOM 0 HG2 GLN A 31 4.309 -10.566 -0.635 1.00 0.00 H new ATOM 0 HG3 GLN A 31 4.098 -11.148 1.005 1.00 0.00 H new ATOM 0 HE21 GLN A 31 2.557 -10.272 -1.964 1.00 0.00 H new ATOM 0 HE22 GLN A 31 0.893 -10.595 -1.467 1.00 0.00 H new ATOM 490 N LEU A 32 1.749 -7.478 1.965 1.00 0.00 N ATOM 491 CA LEU A 32 0.445 -7.397 2.614 1.00 0.00 C ATOM 492 C LEU A 32 -0.544 -6.618 1.753 1.00 0.00 C ATOM 493 O LEU A 32 -1.619 -7.118 1.420 1.00 0.00 O ATOM 494 CB LEU A 32 0.577 -6.732 3.986 1.00 0.00 C ATOM 495 CG LEU A 32 0.935 -7.659 5.149 1.00 0.00 C ATOM 496 CD1 LEU A 32 -0.152 -8.703 5.353 1.00 0.00 C ATOM 497 CD2 LEU A 32 2.280 -8.327 4.904 1.00 0.00 C ATOM 0 H LEU A 32 2.535 -7.227 2.565 1.00 0.00 H new ATOM 0 HA LEU A 32 0.067 -8.411 2.743 1.00 0.00 H new ATOM 0 HB2 LEU A 32 1.338 -5.955 3.919 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -0.365 -6.236 4.219 1.00 0.00 H new ATOM 0 HG LEU A 32 1.010 -7.060 6.057 1.00 0.00 H new ATOM 0 HD11 LEU A 32 0.120 -9.354 6.184 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -1.097 -8.206 5.575 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -0.259 -9.299 4.446 1.00 0.00 H new ATOM 0 HD21 LEU A 32 2.518 -8.983 5.741 1.00 0.00 H new ATOM 0 HD22 LEU A 32 2.233 -8.913 3.986 1.00 0.00 H new ATOM 0 HD23 LEU A 32 3.053 -7.564 4.809 1.00 0.00 H new ATOM 509 N TYR A 33 -0.173 -5.394 1.394 1.00 0.00 N ATOM 510 CA TYR A 33 -1.028 -4.547 0.571 1.00 0.00 C ATOM 511 C TYR A 33 -1.567 -5.319 -0.629 1.00 0.00 C ATOM 512 O TYR A 33 -2.711 -5.128 -1.042 1.00 0.00 O ATOM 513 CB TYR A 33 -0.254 -3.316 0.095 1.00 0.00 C ATOM 514 CG TYR A 33 -0.979 -2.519 -0.966 1.00 0.00 C ATOM 515 CD1 TYR A 33 -1.046 -2.971 -2.278 1.00 0.00 C ATOM 516 CD2 TYR A 33 -1.598 -1.314 -0.656 1.00 0.00 C ATOM 517 CE1 TYR A 33 -1.707 -2.245 -3.250 1.00 0.00 C ATOM 518 CE2 TYR A 33 -2.261 -0.582 -1.621 1.00 0.00 C ATOM 519 CZ TYR A 33 -2.313 -1.052 -2.917 1.00 0.00 C ATOM 520 OH TYR A 33 -2.973 -0.327 -3.883 1.00 0.00 O ATOM 0 H TYR A 33 0.714 -4.966 1.660 1.00 0.00 H new ATOM 0 HA TYR A 33 -1.872 -4.224 1.180 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -0.054 -2.670 0.950 1.00 0.00 H new ATOM 0 HB3 TYR A 33 0.712 -3.634 -0.298 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -0.574 -3.905 -2.542 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -1.560 -0.943 0.358 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -1.749 -2.610 -4.266 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -2.736 0.353 -1.363 1.00 0.00 H new ATOM 0 HH TYR A 33 -3.334 -0.937 -4.560 1.00 0.00 H new ATOM 530 N LYS A 34 -0.734 -6.193 -1.184 1.00 0.00 N ATOM 531 CA LYS A 34 -1.125 -6.997 -2.336 1.00 0.00 C ATOM 532 C LYS A 34 -2.041 -8.142 -1.915 1.00 0.00 C ATOM 533 O LYS A 34 -3.200 -8.205 -2.324 1.00 0.00 O ATOM 534 CB LYS A 34 0.115 -7.553 -3.040 1.00 0.00 C ATOM 535 CG LYS A 34 0.965 -6.487 -3.708 1.00 0.00 C ATOM 536 CD LYS A 34 2.167 -7.093 -4.413 1.00 0.00 C ATOM 537 CE LYS A 34 3.330 -6.115 -4.472 1.00 0.00 C ATOM 538 NZ LYS A 34 3.288 -5.276 -5.701 1.00 0.00 N ATOM 0 H LYS A 34 0.216 -6.363 -0.855 1.00 0.00 H new ATOM 0 HA LYS A 34 -1.670 -6.355 -3.028 1.00 0.00 H new ATOM 0 HB2 LYS A 34 0.725 -8.089 -2.313 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -0.198 -8.279 -3.790 1.00 0.00 H new ATOM 0 HG2 LYS A 34 0.360 -5.936 -4.428 1.00 0.00 H new ATOM 0 HG3 LYS A 34 1.304 -5.769 -2.961 1.00 0.00 H new ATOM 0 HD2 LYS A 34 2.478 -7.998 -3.892 1.00 0.00 H new ATOM 0 HD3 LYS A 34 1.887 -7.388 -5.424 1.00 0.00 H new ATOM 0 HE2 LYS A 34 3.308 -5.472 -3.592 1.00 0.00 H new ATOM 0 HE3 LYS A 34 4.270 -6.666 -4.441 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 4.182 -5.379 -6.222 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 2.498 -5.583 -6.304 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 3.154 -4.279 -5.436 1.00 0.00 H new ATOM 552 N ASP A 35 -1.513 -9.044 -1.095 1.00 0.00 N ATOM 553 CA ASP A 35 -2.284 -10.186 -0.616 1.00 0.00 C ATOM 554 C ASP A 35 -3.677 -9.752 -0.170 1.00 0.00 C ATOM 555 O ASP A 35 -4.603 -10.562 -0.117 1.00 0.00 O ATOM 556 CB ASP A 35 -1.555 -10.872 0.540 1.00 0.00 C ATOM 557 CG ASP A 35 -0.615 -11.963 0.065 1.00 0.00 C ATOM 558 OD1 ASP A 35 -0.239 -11.946 -1.126 1.00 0.00 O ATOM 559 OD2 ASP A 35 -0.253 -12.832 0.885 1.00 0.00 O ATOM 0 H ASP A 35 -0.555 -9.007 -0.748 1.00 0.00 H new ATOM 0 HA ASP A 35 -2.389 -10.893 -1.439 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -0.990 -10.128 1.102 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -2.287 -11.300 1.225 1.00 0.00 H new ATOM 564 N LEU A 36 -3.817 -8.471 0.152 1.00 0.00 N ATOM 565 CA LEU A 36 -5.097 -7.929 0.596 1.00 0.00 C ATOM 566 C LEU A 36 -5.821 -7.235 -0.552 1.00 0.00 C ATOM 567 O LEU A 36 -6.927 -7.625 -0.929 1.00 0.00 O ATOM 568 CB LEU A 36 -4.884 -6.946 1.749 1.00 0.00 C ATOM 569 CG LEU A 36 -4.107 -7.481 2.952 1.00 0.00 C ATOM 570 CD1 LEU A 36 -3.603 -6.334 3.814 1.00 0.00 C ATOM 571 CD2 LEU A 36 -4.975 -8.425 3.771 1.00 0.00 C ATOM 0 H LEU A 36 -3.060 -7.788 0.114 1.00 0.00 H new ATOM 0 HA LEU A 36 -5.715 -8.758 0.943 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -4.360 -6.072 1.363 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -5.860 -6.605 2.095 1.00 0.00 H new ATOM 0 HG LEU A 36 -3.245 -8.039 2.585 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -3.052 -6.734 4.666 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -2.945 -5.697 3.223 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -4.450 -5.749 4.172 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -4.405 -8.796 4.623 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -5.856 -7.892 4.128 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -5.286 -9.265 3.149 1.00 0.00 H new ATOM 583 N VAL A 37 -5.191 -6.204 -1.107 1.00 0.00 N ATOM 584 CA VAL A 37 -5.774 -5.457 -2.215 1.00 0.00 C ATOM 585 C VAL A 37 -5.805 -6.297 -3.487 1.00 0.00 C ATOM 586 O VAL A 37 -6.860 -6.487 -4.092 1.00 0.00 O ATOM 587 CB VAL A 37 -4.992 -4.158 -2.489 1.00 0.00 C ATOM 588 CG1 VAL A 37 -5.572 -3.430 -3.692 1.00 0.00 C ATOM 589 CG2 VAL A 37 -5.000 -3.263 -1.259 1.00 0.00 C ATOM 0 H VAL A 37 -4.276 -5.867 -0.807 1.00 0.00 H new ATOM 0 HA VAL A 37 -6.794 -5.204 -1.925 1.00 0.00 H new ATOM 0 HB VAL A 37 -3.958 -4.417 -2.715 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -5.007 -2.515 -3.871 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -5.510 -4.072 -4.571 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -6.615 -3.180 -3.498 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -4.443 -2.350 -1.470 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -6.028 -3.010 -1.000 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -4.534 -3.787 -0.424 1.00 0.00 H new ATOM 599 N VAL A 38 -4.640 -6.797 -3.889 1.00 0.00 N ATOM 600 CA VAL A 38 -4.534 -7.618 -5.089 1.00 0.00 C ATOM 601 C VAL A 38 -5.426 -8.850 -4.992 1.00 0.00 C ATOM 602 O VAL A 38 -5.725 -9.493 -5.999 1.00 0.00 O ATOM 603 CB VAL A 38 -3.081 -8.067 -5.335 1.00 0.00 C ATOM 604 CG1 VAL A 38 -3.015 -9.048 -6.495 1.00 0.00 C ATOM 605 CG2 VAL A 38 -2.188 -6.863 -5.592 1.00 0.00 C ATOM 0 H VAL A 38 -3.757 -6.648 -3.401 1.00 0.00 H new ATOM 0 HA VAL A 38 -4.862 -7.001 -5.925 1.00 0.00 H new ATOM 0 HB VAL A 38 -2.719 -8.574 -4.441 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -1.981 -9.354 -6.654 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -3.622 -9.924 -6.266 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -3.395 -8.570 -7.398 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -1.165 -7.199 -5.764 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -2.546 -6.325 -6.470 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -2.212 -6.201 -4.727 1.00 0.00 H new ATOM 615 N SER A 39 -5.848 -9.175 -3.774 1.00 0.00 N ATOM 616 CA SER A 39 -6.704 -10.333 -3.545 1.00 0.00 C ATOM 617 C SER A 39 -8.177 -9.940 -3.601 1.00 0.00 C ATOM 618 O SER A 39 -9.057 -10.750 -3.313 1.00 0.00 O ATOM 619 CB SER A 39 -6.385 -10.969 -2.191 1.00 0.00 C ATOM 620 OG SER A 39 -7.069 -12.201 -2.032 1.00 0.00 O ATOM 0 H SER A 39 -5.611 -8.653 -2.931 1.00 0.00 H new ATOM 0 HA SER A 39 -6.510 -11.059 -4.334 1.00 0.00 H new ATOM 0 HB2 SER A 39 -5.311 -11.132 -2.107 1.00 0.00 H new ATOM 0 HB3 SER A 39 -6.668 -10.286 -1.389 1.00 0.00 H new ATOM 0 HG SER A 39 -7.970 -12.126 -2.409 1.00 0.00 H new ATOM 626 N GLN A 40 -8.436 -8.690 -3.973 1.00 0.00 N ATOM 627 CA GLN A 40 -9.802 -8.189 -4.066 1.00 0.00 C ATOM 628 C GLN A 40 -10.518 -8.309 -2.725 1.00 0.00 C ATOM 629 O GLN A 40 -11.743 -8.418 -2.671 1.00 0.00 O ATOM 630 CB GLN A 40 -10.576 -8.953 -5.141 1.00 0.00 C ATOM 631 CG GLN A 40 -10.006 -8.780 -6.540 1.00 0.00 C ATOM 632 CD GLN A 40 -10.662 -9.695 -7.555 1.00 0.00 C ATOM 633 OE1 GLN A 40 -11.879 -9.666 -7.739 1.00 0.00 O ATOM 634 NE2 GLN A 40 -9.857 -10.516 -8.220 1.00 0.00 N ATOM 0 H GLN A 40 -7.718 -8.007 -4.215 1.00 0.00 H new ATOM 0 HA GLN A 40 -9.758 -7.135 -4.341 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -10.581 -10.013 -4.888 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -11.614 -8.619 -5.137 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -10.134 -7.744 -6.855 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -8.934 -8.977 -6.518 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -8.854 -10.507 -8.036 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -10.242 -11.156 -8.915 1.00 0.00 H new ATOM 643 N VAL A 41 -9.746 -8.288 -1.643 1.00 0.00 N ATOM 644 CA VAL A 41 -10.306 -8.393 -0.301 1.00 0.00 C ATOM 645 C VAL A 41 -10.669 -7.020 0.252 1.00 0.00 C ATOM 646 O VAL A 41 -11.717 -6.848 0.876 1.00 0.00 O ATOM 647 CB VAL A 41 -9.324 -9.081 0.665 1.00 0.00 C ATOM 648 CG1 VAL A 41 -9.823 -8.976 2.098 1.00 0.00 C ATOM 649 CG2 VAL A 41 -9.118 -10.535 0.268 1.00 0.00 C ATOM 0 H VAL A 41 -8.730 -8.199 -1.670 1.00 0.00 H new ATOM 0 HA VAL A 41 -11.209 -8.999 -0.381 1.00 0.00 H new ATOM 0 HB VAL A 41 -8.362 -8.572 0.603 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -9.116 -9.468 2.766 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -9.914 -7.926 2.375 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -10.797 -9.459 2.181 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -8.421 -11.006 0.961 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -10.073 -11.060 0.300 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -8.712 -10.582 -0.743 1.00 0.00 H new ATOM 659 N ILE A 42 -9.796 -6.045 0.020 1.00 0.00 N ATOM 660 CA ILE A 42 -10.026 -4.686 0.494 1.00 0.00 C ATOM 661 C ILE A 42 -9.531 -3.659 -0.519 1.00 0.00 C ATOM 662 O ILE A 42 -8.989 -4.016 -1.565 1.00 0.00 O ATOM 663 CB ILE A 42 -9.328 -4.436 1.844 1.00 0.00 C ATOM 664 CG1 ILE A 42 -7.835 -4.754 1.738 1.00 0.00 C ATOM 665 CG2 ILE A 42 -9.977 -5.271 2.938 1.00 0.00 C ATOM 666 CD1 ILE A 42 -7.005 -4.127 2.836 1.00 0.00 C ATOM 0 H ILE A 42 -8.923 -6.171 -0.493 1.00 0.00 H new ATOM 0 HA ILE A 42 -11.102 -4.575 0.624 1.00 0.00 H new ATOM 0 HB ILE A 42 -9.438 -3.383 2.104 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -7.699 -5.835 1.763 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -7.466 -4.409 0.772 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -9.473 -5.084 3.886 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -11.029 -5.000 3.027 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -9.895 -6.328 2.686 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -5.957 -4.394 2.698 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -7.111 -3.043 2.798 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -7.348 -4.491 3.804 1.00 0.00 H new ATOM 678 N SER A 43 -9.720 -2.383 -0.200 1.00 0.00 N ATOM 679 CA SER A 43 -9.294 -1.303 -1.084 1.00 0.00 C ATOM 680 C SER A 43 -8.009 -0.658 -0.573 1.00 0.00 C ATOM 681 O SER A 43 -7.709 -0.706 0.619 1.00 0.00 O ATOM 682 CB SER A 43 -10.396 -0.248 -1.201 1.00 0.00 C ATOM 683 OG SER A 43 -10.812 0.199 0.077 1.00 0.00 O ATOM 0 H SER A 43 -10.165 -2.071 0.663 1.00 0.00 H new ATOM 0 HA SER A 43 -9.100 -1.727 -2.069 1.00 0.00 H new ATOM 0 HB2 SER A 43 -10.033 0.598 -1.785 1.00 0.00 H new ATOM 0 HB3 SER A 43 -11.247 -0.665 -1.739 1.00 0.00 H new ATOM 0 HG SER A 43 -11.515 0.874 -0.025 1.00 0.00 H new ATOM 689 N ALA A 44 -7.254 -0.056 -1.486 1.00 0.00 N ATOM 690 CA ALA A 44 -6.003 0.601 -1.130 1.00 0.00 C ATOM 691 C ALA A 44 -6.183 1.504 0.085 1.00 0.00 C ATOM 692 O ALA A 44 -5.352 1.511 0.993 1.00 0.00 O ATOM 693 CB ALA A 44 -5.472 1.400 -2.310 1.00 0.00 C ATOM 0 H ALA A 44 -7.487 -0.010 -2.478 1.00 0.00 H new ATOM 0 HA ALA A 44 -5.277 -0.170 -0.872 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -4.537 1.885 -2.030 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -5.295 0.731 -3.152 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -6.203 2.157 -2.595 1.00 0.00 H new ATOM 699 N GLU A 45 -7.273 2.265 0.095 1.00 0.00 N ATOM 700 CA GLU A 45 -7.561 3.173 1.199 1.00 0.00 C ATOM 701 C GLU A 45 -7.734 2.404 2.505 1.00 0.00 C ATOM 702 O GLU A 45 -7.262 2.833 3.557 1.00 0.00 O ATOM 703 CB GLU A 45 -8.821 3.988 0.903 1.00 0.00 C ATOM 704 CG GLU A 45 -8.600 5.108 -0.100 1.00 0.00 C ATOM 705 CD GLU A 45 -9.895 5.610 -0.708 1.00 0.00 C ATOM 706 OE1 GLU A 45 -10.748 6.118 0.050 1.00 0.00 O ATOM 707 OE2 GLU A 45 -10.056 5.496 -1.941 1.00 0.00 O ATOM 0 H GLU A 45 -7.971 2.271 -0.649 1.00 0.00 H new ATOM 0 HA GLU A 45 -6.715 3.852 1.307 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -9.595 3.320 0.524 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -9.195 4.414 1.834 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -8.089 5.936 0.392 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -7.943 4.755 -0.895 1.00 0.00 H new ATOM 714 N GLU A 46 -8.416 1.265 2.428 1.00 0.00 N ATOM 715 CA GLU A 46 -8.653 0.436 3.605 1.00 0.00 C ATOM 716 C GLU A 46 -7.336 -0.046 4.206 1.00 0.00 C ATOM 717 O GLU A 46 -7.154 -0.030 5.423 1.00 0.00 O ATOM 718 CB GLU A 46 -9.531 -0.764 3.242 1.00 0.00 C ATOM 719 CG GLU A 46 -10.043 -1.530 4.450 1.00 0.00 C ATOM 720 CD GLU A 46 -10.678 -0.625 5.488 1.00 0.00 C ATOM 721 OE1 GLU A 46 -11.893 -0.358 5.378 1.00 0.00 O ATOM 722 OE2 GLU A 46 -9.960 -0.185 6.411 1.00 0.00 O ATOM 0 H GLU A 46 -8.814 0.896 1.564 1.00 0.00 H new ATOM 0 HA GLU A 46 -9.170 1.044 4.348 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -10.381 -0.417 2.655 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -8.961 -1.442 2.607 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -10.773 -2.270 4.123 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -9.217 -2.076 4.906 1.00 0.00 H new ATOM 729 N PHE A 47 -6.421 -0.474 3.343 1.00 0.00 N ATOM 730 CA PHE A 47 -5.121 -0.963 3.787 1.00 0.00 C ATOM 731 C PHE A 47 -4.387 0.103 4.597 1.00 0.00 C ATOM 732 O PHE A 47 -3.982 -0.137 5.735 1.00 0.00 O ATOM 733 CB PHE A 47 -4.271 -1.380 2.585 1.00 0.00 C ATOM 734 CG PHE A 47 -2.891 -1.842 2.958 1.00 0.00 C ATOM 735 CD1 PHE A 47 -2.696 -3.083 3.542 1.00 0.00 C ATOM 736 CD2 PHE A 47 -1.790 -1.034 2.725 1.00 0.00 C ATOM 737 CE1 PHE A 47 -1.427 -3.511 3.886 1.00 0.00 C ATOM 738 CE2 PHE A 47 -0.519 -1.457 3.067 1.00 0.00 C ATOM 739 CZ PHE A 47 -0.337 -2.697 3.649 1.00 0.00 C ATOM 0 H PHE A 47 -6.556 -0.492 2.332 1.00 0.00 H new ATOM 0 HA PHE A 47 -5.286 -1.831 4.425 1.00 0.00 H new ATOM 0 HB2 PHE A 47 -4.781 -2.181 2.050 1.00 0.00 H new ATOM 0 HB3 PHE A 47 -4.190 -0.538 1.898 1.00 0.00 H new ATOM 0 HD1 PHE A 47 -3.545 -3.723 3.731 1.00 0.00 H new ATOM 0 HD2 PHE A 47 -1.926 -0.063 2.271 1.00 0.00 H new ATOM 0 HE1 PHE A 47 -1.288 -4.481 4.340 1.00 0.00 H new ATOM 0 HE2 PHE A 47 0.332 -0.818 2.879 1.00 0.00 H new ATOM 0 HZ PHE A 47 0.655 -3.029 3.918 1.00 0.00 H new ATOM 749 N TRP A 48 -4.221 1.278 4.003 1.00 0.00 N ATOM 750 CA TRP A 48 -3.536 2.381 4.668 1.00 0.00 C ATOM 751 C TRP A 48 -4.309 2.838 5.900 1.00 0.00 C ATOM 752 O TRP A 48 -3.728 3.061 6.961 1.00 0.00 O ATOM 753 CB TRP A 48 -3.353 3.552 3.701 1.00 0.00 C ATOM 754 CG TRP A 48 -2.375 3.267 2.601 1.00 0.00 C ATOM 755 CD1 TRP A 48 -2.604 3.357 1.258 1.00 0.00 C ATOM 756 CD2 TRP A 48 -1.016 2.845 2.751 1.00 0.00 C ATOM 757 NE1 TRP A 48 -1.469 3.016 0.564 1.00 0.00 N ATOM 758 CE2 TRP A 48 -0.480 2.698 1.457 1.00 0.00 C ATOM 759 CE3 TRP A 48 -0.198 2.578 3.853 1.00 0.00 C ATOM 760 CZ2 TRP A 48 0.835 2.296 1.237 1.00 0.00 C ATOM 761 CZ3 TRP A 48 1.106 2.179 3.633 1.00 0.00 C ATOM 762 CH2 TRP A 48 1.613 2.042 2.334 1.00 0.00 C ATOM 0 H TRP A 48 -4.551 1.492 3.062 1.00 0.00 H new ATOM 0 HA TRP A 48 -2.556 2.027 4.988 1.00 0.00 H new ATOM 0 HB2 TRP A 48 -4.318 3.806 3.263 1.00 0.00 H new ATOM 0 HB3 TRP A 48 -3.017 4.426 4.259 1.00 0.00 H new ATOM 0 HD1 TRP A 48 -3.540 3.653 0.808 1.00 0.00 H new ATOM 0 HE1 TRP A 48 -1.377 3.002 -0.452 1.00 0.00 H new ATOM 0 HE3 TRP A 48 -0.579 2.682 4.858 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 1.227 2.188 0.236 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 1.746 1.969 4.477 1.00 0.00 H new ATOM 0 HH2 TRP A 48 2.638 1.730 2.196 1.00 0.00 H new ATOM 773 N ALA A 49 -5.623 2.976 5.751 1.00 0.00 N ATOM 774 CA ALA A 49 -6.475 3.405 6.853 1.00 0.00 C ATOM 775 C ALA A 49 -6.018 2.791 8.172 1.00 0.00 C ATOM 776 O ALA A 49 -6.004 3.458 9.205 1.00 0.00 O ATOM 777 CB ALA A 49 -7.925 3.037 6.572 1.00 0.00 C ATOM 0 H ALA A 49 -6.120 2.797 4.878 1.00 0.00 H new ATOM 0 HA ALA A 49 -6.396 4.489 6.940 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -8.551 3.363 7.403 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -8.254 3.527 5.656 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -8.010 1.957 6.456 1.00 0.00 H new