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 K(o=0,f=-3.1!) USER MOD Single : A 22 MET CE :methyl 176:sc= -0.244 (180deg=-0.299) USER MOD Single : A 24 GLN : amide:sc= -1.26 K(o=-1.3,f=-6!) USER MOD Single : A 31 GLN : amide:sc= -6.34! C(o=-6.3!,f=-12!) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ -160:sc= -0.0205 (180deg=-0.374) USER MOD Single : A 39 SER OG : rot -35:sc= 0.448 USER MOD Single : A 40 GLN : amide:sc= -0.143 K(o=-0.14,f=-1.6!) USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 264 N LYS A 19 3.064 7.319 1.524 1.00 0.00 N ATOM 265 CA LYS A 19 2.989 5.867 1.426 1.00 0.00 C ATOM 266 C LYS A 19 4.097 5.324 0.529 1.00 0.00 C ATOM 267 O LYS A 19 4.759 4.344 0.869 1.00 0.00 O ATOM 268 CB LYS A 19 1.623 5.441 0.881 1.00 0.00 C ATOM 269 CG LYS A 19 1.443 5.728 -0.600 1.00 0.00 C ATOM 270 CD LYS A 19 0.098 5.233 -1.104 1.00 0.00 C ATOM 271 CE LYS A 19 -1.053 5.993 -0.461 1.00 0.00 C ATOM 272 NZ LYS A 19 -2.319 5.834 -1.228 1.00 0.00 N ATOM 0 HA LYS A 19 3.119 5.454 2.426 1.00 0.00 H new ATOM 0 HB2 LYS A 19 1.489 4.373 1.055 1.00 0.00 H new ATOM 0 HB3 LYS A 19 0.841 5.956 1.440 1.00 0.00 H new ATOM 0 HG2 LYS A 19 1.527 6.800 -0.777 1.00 0.00 H new ATOM 0 HG3 LYS A 19 2.243 5.249 -1.164 1.00 0.00 H new ATOM 0 HD2 LYS A 19 0.050 5.346 -2.187 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -0.003 4.169 -0.890 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -1.199 5.637 0.559 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -0.798 7.051 -0.396 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -3.079 6.366 -0.758 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -2.188 6.197 -2.194 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -2.576 4.827 -1.269 1.00 0.00 H new ATOM 286 N ASN A 20 4.294 5.968 -0.617 1.00 0.00 N ATOM 287 CA ASN A 20 5.323 5.550 -1.561 1.00 0.00 C ATOM 288 C ASN A 20 6.677 5.420 -0.869 1.00 0.00 C ATOM 289 O ASN A 20 7.463 4.526 -1.184 1.00 0.00 O ATOM 290 CB ASN A 20 5.422 6.550 -2.715 1.00 0.00 C ATOM 291 CG ASN A 20 4.357 6.323 -3.770 1.00 0.00 C ATOM 292 OD1 ASN A 20 3.254 5.867 -3.466 1.00 0.00 O ATOM 293 ND2 ASN A 20 4.682 6.642 -5.017 1.00 0.00 N ATOM 0 H ASN A 20 3.754 6.781 -0.914 1.00 0.00 H new ATOM 0 HA ASN A 20 5.042 4.574 -1.957 1.00 0.00 H new ATOM 0 HB2 ASN A 20 5.331 7.563 -2.323 1.00 0.00 H new ATOM 0 HB3 ASN A 20 6.407 6.473 -3.175 1.00 0.00 H new ATOM 0 HD21 ASN A 20 4.006 6.512 -5.769 1.00 0.00 H new ATOM 0 HD22 ASN A 20 5.608 7.017 -5.223 1.00 0.00 H new ATOM 300 N ARG A 21 6.941 6.316 0.076 1.00 0.00 N ATOM 301 CA ARG A 21 8.199 6.302 0.813 1.00 0.00 C ATOM 302 C ARG A 21 8.223 5.161 1.825 1.00 0.00 C ATOM 303 O ARG A 21 9.289 4.699 2.229 1.00 0.00 O ATOM 304 CB ARG A 21 8.411 7.638 1.528 1.00 0.00 C ATOM 305 CG ARG A 21 9.750 7.742 2.238 1.00 0.00 C ATOM 306 CD ARG A 21 9.954 9.122 2.844 1.00 0.00 C ATOM 307 NE ARG A 21 10.787 9.077 4.042 1.00 0.00 N ATOM 308 CZ ARG A 21 10.439 8.442 5.156 1.00 0.00 C ATOM 309 NH1 ARG A 21 9.279 7.803 5.223 1.00 0.00 N ATOM 310 NH2 ARG A 21 11.251 8.446 6.205 1.00 0.00 N ATOM 0 H ARG A 21 6.300 7.061 0.350 1.00 0.00 H new ATOM 0 HA ARG A 21 9.008 6.148 0.099 1.00 0.00 H new ATOM 0 HB2 ARG A 21 8.331 8.446 0.801 1.00 0.00 H new ATOM 0 HB3 ARG A 21 7.612 7.782 2.255 1.00 0.00 H new ATOM 0 HG2 ARG A 21 9.807 6.987 3.022 1.00 0.00 H new ATOM 0 HG3 ARG A 21 10.554 7.530 1.533 1.00 0.00 H new ATOM 0 HD2 ARG A 21 10.416 9.777 2.106 1.00 0.00 H new ATOM 0 HD3 ARG A 21 8.985 9.555 3.092 1.00 0.00 H new ATOM 0 HE ARG A 21 11.685 9.560 4.023 1.00 0.00 H new ATOM 0 HH11 ARG A 21 8.652 7.798 4.418 1.00 0.00 H new ATOM 0 HH12 ARG A 21 9.014 7.316 6.079 1.00 0.00 H new ATOM 0 HH21 ARG A 21 12.144 8.937 6.157 1.00 0.00 H new ATOM 0 HH22 ARG A 21 10.983 7.958 7.060 1.00 0.00 H new ATOM 324 N MET A 22 7.039 4.713 2.232 1.00 0.00 N ATOM 325 CA MET A 22 6.925 3.626 3.198 1.00 0.00 C ATOM 326 C MET A 22 7.084 2.272 2.513 1.00 0.00 C ATOM 327 O MET A 22 7.809 1.402 2.996 1.00 0.00 O ATOM 328 CB MET A 22 5.576 3.693 3.916 1.00 0.00 C ATOM 329 CG MET A 22 5.404 4.936 4.773 1.00 0.00 C ATOM 330 SD MET A 22 3.682 5.250 5.206 1.00 0.00 S ATOM 331 CE MET A 22 3.240 3.697 5.982 1.00 0.00 C ATOM 0 H MET A 22 6.146 5.085 1.908 1.00 0.00 H new ATOM 0 HA MET A 22 7.724 3.738 3.931 1.00 0.00 H new ATOM 0 HB2 MET A 22 4.777 3.659 3.175 1.00 0.00 H new ATOM 0 HB3 MET A 22 5.464 2.810 4.545 1.00 0.00 H new ATOM 0 HG2 MET A 22 5.990 4.827 5.686 1.00 0.00 H new ATOM 0 HG3 MET A 22 5.803 5.798 4.239 1.00 0.00 H new ATOM 0 HE1 MET A 22 2.223 3.760 6.368 1.00 0.00 H new ATOM 0 HE2 MET A 22 3.300 2.893 5.248 1.00 0.00 H new ATOM 0 HE3 MET A 22 3.928 3.491 6.802 1.00 0.00 H new ATOM 341 N LEU A 23 6.401 2.100 1.387 1.00 0.00 N ATOM 342 CA LEU A 23 6.466 0.851 0.636 1.00 0.00 C ATOM 343 C LEU A 23 7.863 0.632 0.065 1.00 0.00 C ATOM 344 O LEU A 23 8.359 -0.494 0.031 1.00 0.00 O ATOM 345 CB LEU A 23 5.435 0.859 -0.495 1.00 0.00 C ATOM 346 CG LEU A 23 3.968 0.907 -0.066 1.00 0.00 C ATOM 347 CD1 LEU A 23 3.070 1.169 -1.265 1.00 0.00 C ATOM 348 CD2 LEU A 23 3.573 -0.388 0.627 1.00 0.00 C ATOM 0 H LEU A 23 5.796 2.809 0.974 1.00 0.00 H new ATOM 0 HA LEU A 23 6.240 0.032 1.319 1.00 0.00 H new ATOM 0 HB2 LEU A 23 5.634 1.719 -1.135 1.00 0.00 H new ATOM 0 HB3 LEU A 23 5.586 -0.033 -1.103 1.00 0.00 H new ATOM 0 HG LEU A 23 3.842 1.727 0.641 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.030 1.200 -0.941 1.00 0.00 H new ATOM 0 HD12 LEU A 23 3.337 2.124 -1.718 1.00 0.00 H new ATOM 0 HD13 LEU A 23 3.198 0.372 -1.997 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.526 -0.336 0.925 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.714 -1.225 -0.057 1.00 0.00 H new ATOM 0 HD23 LEU A 23 4.195 -0.533 1.510 1.00 0.00 H new ATOM 360 N GLN A 24 8.491 1.714 -0.382 1.00 0.00 N ATOM 361 CA GLN A 24 9.832 1.639 -0.950 1.00 0.00 C ATOM 362 C GLN A 24 10.839 1.163 0.092 1.00 0.00 C ATOM 363 O GLN A 24 11.741 0.384 -0.214 1.00 0.00 O ATOM 364 CB GLN A 24 10.254 3.004 -1.498 1.00 0.00 C ATOM 365 CG GLN A 24 10.743 3.965 -0.426 1.00 0.00 C ATOM 366 CD GLN A 24 11.442 5.178 -1.006 1.00 0.00 C ATOM 367 OE1 GLN A 24 10.944 6.301 -0.911 1.00 0.00 O ATOM 368 NE2 GLN A 24 12.604 4.960 -1.611 1.00 0.00 N ATOM 0 H GLN A 24 8.093 2.653 -0.362 1.00 0.00 H new ATOM 0 HA GLN A 24 9.813 0.917 -1.767 1.00 0.00 H new ATOM 0 HB2 GLN A 24 11.045 2.862 -2.235 1.00 0.00 H new ATOM 0 HB3 GLN A 24 9.409 3.454 -2.020 1.00 0.00 H new ATOM 0 HG2 GLN A 24 9.896 4.292 0.177 1.00 0.00 H new ATOM 0 HG3 GLN A 24 11.427 3.441 0.242 1.00 0.00 H new ATOM 0 HE21 GLN A 24 12.980 4.014 -1.667 1.00 0.00 H new ATOM 0 HE22 GLN A 24 13.120 5.739 -2.020 1.00 0.00 H new ATOM 377 N GLU A 25 10.678 1.637 1.324 1.00 0.00 N ATOM 378 CA GLU A 25 11.574 1.260 2.410 1.00 0.00 C ATOM 379 C GLU A 25 11.161 -0.078 3.017 1.00 0.00 C ATOM 380 O GLU A 25 12.006 -0.867 3.439 1.00 0.00 O ATOM 381 CB GLU A 25 11.584 2.342 3.492 1.00 0.00 C ATOM 382 CG GLU A 25 12.567 3.468 3.217 1.00 0.00 C ATOM 383 CD GLU A 25 12.975 4.207 4.478 1.00 0.00 C ATOM 384 OE1 GLU A 25 13.404 3.540 5.442 1.00 0.00 O ATOM 385 OE2 GLU A 25 12.864 5.450 4.499 1.00 0.00 O ATOM 0 H GLU A 25 9.936 2.282 1.594 1.00 0.00 H new ATOM 0 HA GLU A 25 12.578 1.158 1.999 1.00 0.00 H new ATOM 0 HB2 GLU A 25 10.582 2.760 3.585 1.00 0.00 H new ATOM 0 HB3 GLU A 25 11.828 1.884 4.450 1.00 0.00 H new ATOM 0 HG2 GLU A 25 13.456 3.060 2.736 1.00 0.00 H new ATOM 0 HG3 GLU A 25 12.120 4.173 2.516 1.00 0.00 H new ATOM 392 N ASP A 26 9.856 -0.324 3.058 1.00 0.00 N ATOM 393 CA ASP A 26 9.330 -1.566 3.612 1.00 0.00 C ATOM 394 C ASP A 26 8.816 -2.480 2.505 1.00 0.00 C ATOM 395 O ASP A 26 7.628 -2.499 2.182 1.00 0.00 O ATOM 396 CB ASP A 26 8.207 -1.269 4.607 1.00 0.00 C ATOM 397 CG ASP A 26 7.734 -2.512 5.335 1.00 0.00 C ATOM 398 OD1 ASP A 26 8.014 -3.628 4.847 1.00 0.00 O ATOM 399 OD2 ASP A 26 7.086 -2.370 6.392 1.00 0.00 O ATOM 0 H ASP A 26 9.143 0.320 2.714 1.00 0.00 H new ATOM 0 HA ASP A 26 10.141 -2.076 4.132 1.00 0.00 H new ATOM 0 HB2 ASP A 26 8.555 -0.536 5.335 1.00 0.00 H new ATOM 0 HB3 ASP A 26 7.367 -0.819 4.078 1.00 0.00 H new ATOM 404 N PRO A 27 9.731 -3.258 1.907 1.00 0.00 N ATOM 405 CA PRO A 27 9.394 -4.189 0.826 1.00 0.00 C ATOM 406 C PRO A 27 8.566 -5.372 1.317 1.00 0.00 C ATOM 407 O PRO A 27 7.916 -6.058 0.528 1.00 0.00 O ATOM 408 CB PRO A 27 10.761 -4.663 0.327 1.00 0.00 C ATOM 409 CG PRO A 27 11.671 -4.492 1.494 1.00 0.00 C ATOM 410 CD PRO A 27 11.165 -3.288 2.240 1.00 0.00 C ATOM 0 HA PRO A 27 8.785 -3.716 0.056 1.00 0.00 H new ATOM 0 HB2 PRO A 27 10.725 -5.703 0.002 1.00 0.00 H new ATOM 0 HB3 PRO A 27 11.097 -4.074 -0.526 1.00 0.00 H new ATOM 0 HG2 PRO A 27 11.661 -5.377 2.130 1.00 0.00 H new ATOM 0 HG3 PRO A 27 12.701 -4.345 1.168 1.00 0.00 H new ATOM 0 HD2 PRO A 27 11.326 -3.384 3.314 1.00 0.00 H new ATOM 0 HD3 PRO A 27 11.671 -2.376 1.922 1.00 0.00 H new ATOM 418 N VAL A 28 8.595 -5.606 2.625 1.00 0.00 N ATOM 419 CA VAL A 28 7.846 -6.706 3.222 1.00 0.00 C ATOM 420 C VAL A 28 6.355 -6.394 3.266 1.00 0.00 C ATOM 421 O VAL A 28 5.525 -7.218 2.876 1.00 0.00 O ATOM 422 CB VAL A 28 8.339 -7.011 4.649 1.00 0.00 C ATOM 423 CG1 VAL A 28 7.524 -8.138 5.265 1.00 0.00 C ATOM 424 CG2 VAL A 28 9.820 -7.357 4.638 1.00 0.00 C ATOM 0 H VAL A 28 9.129 -5.049 3.292 1.00 0.00 H new ATOM 0 HA VAL A 28 8.013 -7.581 2.594 1.00 0.00 H new ATOM 0 HB VAL A 28 8.203 -6.119 5.261 1.00 0.00 H new ATOM 0 HG11 VAL A 28 7.886 -8.340 6.273 1.00 0.00 H new ATOM 0 HG12 VAL A 28 6.475 -7.847 5.308 1.00 0.00 H new ATOM 0 HG13 VAL A 28 7.626 -9.036 4.656 1.00 0.00 H new ATOM 0 HG21 VAL A 28 10.152 -7.570 5.654 1.00 0.00 H new ATOM 0 HG22 VAL A 28 9.984 -8.234 4.012 1.00 0.00 H new ATOM 0 HG23 VAL A 28 10.387 -6.516 4.240 1.00 0.00 H new ATOM 434 N LEU A 29 6.019 -5.201 3.743 1.00 0.00 N ATOM 435 CA LEU A 29 4.626 -4.779 3.838 1.00 0.00 C ATOM 436 C LEU A 29 3.936 -4.868 2.480 1.00 0.00 C ATOM 437 O LEU A 29 2.851 -5.438 2.360 1.00 0.00 O ATOM 438 CB LEU A 29 4.541 -3.349 4.373 1.00 0.00 C ATOM 439 CG LEU A 29 3.134 -2.766 4.510 1.00 0.00 C ATOM 440 CD1 LEU A 29 2.554 -3.086 5.879 1.00 0.00 C ATOM 441 CD2 LEU A 29 3.154 -1.262 4.275 1.00 0.00 C ATOM 0 H LEU A 29 6.692 -4.508 4.070 1.00 0.00 H new ATOM 0 HA LEU A 29 4.115 -5.450 4.529 1.00 0.00 H new ATOM 0 HB2 LEU A 29 5.022 -3.319 5.351 1.00 0.00 H new ATOM 0 HB3 LEU A 29 5.119 -2.701 3.714 1.00 0.00 H new ATOM 0 HG LEU A 29 2.497 -3.223 3.753 1.00 0.00 H new ATOM 0 HD11 LEU A 29 1.553 -2.663 5.958 1.00 0.00 H new ATOM 0 HD12 LEU A 29 2.503 -4.167 6.009 1.00 0.00 H new ATOM 0 HD13 LEU A 29 3.191 -2.658 6.653 1.00 0.00 H new ATOM 0 HD21 LEU A 29 2.144 -0.864 4.377 1.00 0.00 H new ATOM 0 HD22 LEU A 29 3.806 -0.788 5.008 1.00 0.00 H new ATOM 0 HD23 LEU A 29 3.526 -1.055 3.271 1.00 0.00 H new ATOM 453 N PHE A 30 4.573 -4.304 1.460 1.00 0.00 N ATOM 454 CA PHE A 30 4.022 -4.321 0.110 1.00 0.00 C ATOM 455 C PHE A 30 3.259 -5.617 -0.149 1.00 0.00 C ATOM 456 O PHE A 30 2.097 -5.594 -0.554 1.00 0.00 O ATOM 457 CB PHE A 30 5.139 -4.158 -0.922 1.00 0.00 C ATOM 458 CG PHE A 30 4.637 -3.878 -2.310 1.00 0.00 C ATOM 459 CD1 PHE A 30 3.679 -2.902 -2.530 1.00 0.00 C ATOM 460 CD2 PHE A 30 5.123 -4.592 -3.393 1.00 0.00 C ATOM 461 CE1 PHE A 30 3.215 -2.642 -3.806 1.00 0.00 C ATOM 462 CE2 PHE A 30 4.663 -4.336 -4.671 1.00 0.00 C ATOM 463 CZ PHE A 30 3.707 -3.360 -4.878 1.00 0.00 C ATOM 0 H PHE A 30 5.472 -3.829 1.542 1.00 0.00 H new ATOM 0 HA PHE A 30 3.327 -3.486 0.017 1.00 0.00 H new ATOM 0 HB2 PHE A 30 5.795 -3.345 -0.611 1.00 0.00 H new ATOM 0 HB3 PHE A 30 5.743 -5.066 -0.939 1.00 0.00 H new ATOM 0 HD1 PHE A 30 3.290 -2.338 -1.695 1.00 0.00 H new ATOM 0 HD2 PHE A 30 5.869 -5.357 -3.237 1.00 0.00 H new ATOM 0 HE1 PHE A 30 2.468 -1.878 -3.964 1.00 0.00 H new ATOM 0 HE2 PHE A 30 5.051 -4.899 -5.507 1.00 0.00 H new ATOM 0 HZ PHE A 30 3.346 -3.159 -5.876 1.00 0.00 H new ATOM 473 N GLN A 31 3.923 -6.744 0.085 1.00 0.00 N ATOM 474 CA GLN A 31 3.309 -8.050 -0.125 1.00 0.00 C ATOM 475 C GLN A 31 1.888 -8.078 0.431 1.00 0.00 C ATOM 476 O GLN A 31 0.965 -8.565 -0.223 1.00 0.00 O ATOM 477 CB GLN A 31 4.149 -9.144 0.535 1.00 0.00 C ATOM 478 CG GLN A 31 3.788 -10.548 0.076 1.00 0.00 C ATOM 479 CD GLN A 31 2.293 -10.748 -0.068 1.00 0.00 C ATOM 480 OE1 GLN A 31 1.541 -10.623 0.900 1.00 0.00 O ATOM 481 NE2 GLN A 31 1.851 -11.062 -1.281 1.00 0.00 N ATOM 0 H GLN A 31 4.886 -6.779 0.420 1.00 0.00 H new ATOM 0 HA GLN A 31 3.264 -8.235 -1.198 1.00 0.00 H new ATOM 0 HB2 GLN A 31 5.202 -8.960 0.322 1.00 0.00 H new ATOM 0 HB3 GLN A 31 4.027 -9.082 1.616 1.00 0.00 H new ATOM 0 HG2 GLN A 31 4.271 -10.749 -0.880 1.00 0.00 H new ATOM 0 HG3 GLN A 31 4.180 -11.272 0.790 1.00 0.00 H new ATOM 0 HE21 GLN A 31 2.509 -11.156 -2.055 1.00 0.00 H new ATOM 0 HE22 GLN A 31 0.854 -11.209 -1.438 1.00 0.00 H new ATOM 490 N LEU A 32 1.721 -7.555 1.640 1.00 0.00 N ATOM 491 CA LEU A 32 0.412 -7.521 2.284 1.00 0.00 C ATOM 492 C LEU A 32 -0.579 -6.707 1.460 1.00 0.00 C ATOM 493 O LEU A 32 -1.616 -7.218 1.034 1.00 0.00 O ATOM 494 CB LEU A 32 0.529 -6.931 3.691 1.00 0.00 C ATOM 495 CG LEU A 32 1.261 -7.792 4.721 1.00 0.00 C ATOM 496 CD1 LEU A 32 2.597 -8.266 4.169 1.00 0.00 C ATOM 497 CD2 LEU A 32 1.460 -7.020 6.017 1.00 0.00 C ATOM 0 H LEU A 32 2.475 -7.149 2.194 1.00 0.00 H new ATOM 0 HA LEU A 32 0.043 -8.544 2.355 1.00 0.00 H new ATOM 0 HB2 LEU A 32 1.041 -5.971 3.619 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -0.475 -6.729 4.063 1.00 0.00 H new ATOM 0 HG LEU A 32 0.649 -8.668 4.934 1.00 0.00 H new ATOM 0 HD11 LEU A 32 3.103 -8.877 4.916 1.00 0.00 H new ATOM 0 HD12 LEU A 32 2.430 -8.858 3.269 1.00 0.00 H new ATOM 0 HD13 LEU A 32 3.217 -7.403 3.926 1.00 0.00 H new ATOM 0 HD21 LEU A 32 1.982 -7.648 6.738 1.00 0.00 H new ATOM 0 HD22 LEU A 32 2.051 -6.125 5.820 1.00 0.00 H new ATOM 0 HD23 LEU A 32 0.490 -6.733 6.422 1.00 0.00 H new ATOM 509 N TYR A 33 -0.254 -5.438 1.237 1.00 0.00 N ATOM 510 CA TYR A 33 -1.116 -4.553 0.463 1.00 0.00 C ATOM 511 C TYR A 33 -1.667 -5.267 -0.768 1.00 0.00 C ATOM 512 O TYR A 33 -2.813 -5.053 -1.164 1.00 0.00 O ATOM 513 CB TYR A 33 -0.347 -3.301 0.038 1.00 0.00 C ATOM 514 CG TYR A 33 -1.058 -2.481 -1.014 1.00 0.00 C ATOM 515 CD1 TYR A 33 -0.994 -2.831 -2.357 1.00 0.00 C ATOM 516 CD2 TYR A 33 -1.795 -1.356 -0.665 1.00 0.00 C ATOM 517 CE1 TYR A 33 -1.642 -2.085 -3.322 1.00 0.00 C ATOM 518 CE2 TYR A 33 -2.447 -0.604 -1.623 1.00 0.00 C ATOM 519 CZ TYR A 33 -2.367 -0.972 -2.950 1.00 0.00 C ATOM 520 OH TYR A 33 -3.015 -0.226 -3.908 1.00 0.00 O ATOM 0 H TYR A 33 0.600 -5.000 1.581 1.00 0.00 H new ATOM 0 HA TYR A 33 -1.954 -4.260 1.096 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -0.171 -2.678 0.915 1.00 0.00 H new ATOM 0 HB3 TYR A 33 0.630 -3.597 -0.343 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -0.427 -3.702 -2.652 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -1.859 -1.064 0.373 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -1.581 -2.371 -4.362 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -3.016 0.267 -1.335 1.00 0.00 H new ATOM 0 HH TYR A 33 -3.480 0.523 -3.480 1.00 0.00 H new ATOM 530 N LYS A 34 -0.842 -6.117 -1.369 1.00 0.00 N ATOM 531 CA LYS A 34 -1.243 -6.866 -2.553 1.00 0.00 C ATOM 532 C LYS A 34 -2.137 -8.043 -2.176 1.00 0.00 C ATOM 533 O LYS A 34 -3.284 -8.130 -2.614 1.00 0.00 O ATOM 534 CB LYS A 34 -0.010 -7.369 -3.307 1.00 0.00 C ATOM 535 CG LYS A 34 0.751 -6.271 -4.029 1.00 0.00 C ATOM 536 CD LYS A 34 2.234 -6.590 -4.123 1.00 0.00 C ATOM 537 CE LYS A 34 2.504 -7.695 -5.132 1.00 0.00 C ATOM 538 NZ LYS A 34 2.448 -9.045 -4.504 1.00 0.00 N ATOM 0 H LYS A 34 0.110 -6.304 -1.055 1.00 0.00 H new ATOM 0 HA LYS A 34 -1.808 -6.196 -3.201 1.00 0.00 H new ATOM 0 HB2 LYS A 34 0.660 -7.861 -2.603 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -0.320 -8.122 -4.032 1.00 0.00 H new ATOM 0 HG2 LYS A 34 0.341 -6.141 -5.031 1.00 0.00 H new ATOM 0 HG3 LYS A 34 0.614 -5.326 -3.504 1.00 0.00 H new ATOM 0 HD2 LYS A 34 2.783 -5.693 -4.409 1.00 0.00 H new ATOM 0 HD3 LYS A 34 2.605 -6.892 -3.144 1.00 0.00 H new ATOM 0 HE2 LYS A 34 1.772 -7.638 -5.937 1.00 0.00 H new ATOM 0 HE3 LYS A 34 3.485 -7.544 -5.582 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 2.953 -9.728 -5.104 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 2.896 -9.010 -3.566 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 1.456 -9.340 -4.403 1.00 0.00 H new ATOM 552 N ASP A 35 -1.604 -8.946 -1.359 1.00 0.00 N ATOM 553 CA ASP A 35 -2.355 -10.117 -0.921 1.00 0.00 C ATOM 554 C ASP A 35 -3.760 -9.726 -0.475 1.00 0.00 C ATOM 555 O ASP A 35 -4.666 -10.561 -0.437 1.00 0.00 O ATOM 556 CB ASP A 35 -1.621 -10.821 0.222 1.00 0.00 C ATOM 557 CG ASP A 35 -2.007 -12.281 0.346 1.00 0.00 C ATOM 558 OD1 ASP A 35 -2.094 -12.963 -0.698 1.00 0.00 O ATOM 559 OD2 ASP A 35 -2.221 -12.744 1.486 1.00 0.00 O ATOM 0 H ASP A 35 -0.656 -8.889 -0.987 1.00 0.00 H new ATOM 0 HA ASP A 35 -2.439 -10.801 -1.765 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -0.546 -10.745 0.061 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -1.839 -10.310 1.160 1.00 0.00 H new ATOM 564 N LEU A 36 -3.936 -8.454 -0.137 1.00 0.00 N ATOM 565 CA LEU A 36 -5.231 -7.952 0.307 1.00 0.00 C ATOM 566 C LEU A 36 -5.911 -7.146 -0.796 1.00 0.00 C ATOM 567 O LEU A 36 -7.000 -7.494 -1.252 1.00 0.00 O ATOM 568 CB LEU A 36 -5.063 -7.086 1.557 1.00 0.00 C ATOM 569 CG LEU A 36 -4.321 -7.732 2.727 1.00 0.00 C ATOM 570 CD1 LEU A 36 -4.044 -6.707 3.815 1.00 0.00 C ATOM 571 CD2 LEU A 36 -5.119 -8.902 3.284 1.00 0.00 C ATOM 0 H LEU A 36 -3.198 -7.751 -0.162 1.00 0.00 H new ATOM 0 HA LEU A 36 -5.862 -8.808 0.547 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -4.534 -6.176 1.275 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -6.052 -6.785 1.902 1.00 0.00 H new ATOM 0 HG LEU A 36 -3.366 -8.110 2.362 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -3.515 -7.185 4.639 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -3.431 -5.902 3.409 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -4.987 -6.297 4.178 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -4.576 -9.350 4.116 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -6.089 -8.548 3.633 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -5.265 -9.648 2.503 1.00 0.00 H new ATOM 583 N VAL A 37 -5.259 -6.069 -1.223 1.00 0.00 N ATOM 584 CA VAL A 37 -5.798 -5.216 -2.275 1.00 0.00 C ATOM 585 C VAL A 37 -5.914 -5.975 -3.592 1.00 0.00 C ATOM 586 O VAL A 37 -6.992 -6.053 -4.183 1.00 0.00 O ATOM 587 CB VAL A 37 -4.922 -3.968 -2.490 1.00 0.00 C ATOM 588 CG1 VAL A 37 -5.559 -3.036 -3.509 1.00 0.00 C ATOM 589 CG2 VAL A 37 -4.687 -3.248 -1.170 1.00 0.00 C ATOM 0 H VAL A 37 -4.357 -5.767 -0.856 1.00 0.00 H new ATOM 0 HA VAL A 37 -6.790 -4.902 -1.951 1.00 0.00 H new ATOM 0 HB VAL A 37 -3.956 -4.287 -2.881 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -4.925 -2.160 -3.647 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -5.670 -3.557 -4.460 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -6.539 -2.721 -3.151 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -4.066 -2.369 -1.341 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -5.644 -2.940 -0.748 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -4.183 -3.919 -0.474 1.00 0.00 H new ATOM 599 N VAL A 38 -4.798 -6.534 -4.047 1.00 0.00 N ATOM 600 CA VAL A 38 -4.774 -7.289 -5.294 1.00 0.00 C ATOM 601 C VAL A 38 -5.726 -8.479 -5.235 1.00 0.00 C ATOM 602 O VAL A 38 -6.116 -9.026 -6.266 1.00 0.00 O ATOM 603 CB VAL A 38 -3.356 -7.796 -5.617 1.00 0.00 C ATOM 604 CG1 VAL A 38 -3.374 -8.682 -6.853 1.00 0.00 C ATOM 605 CG2 VAL A 38 -2.402 -6.626 -5.804 1.00 0.00 C ATOM 0 H VAL A 38 -3.898 -6.478 -3.571 1.00 0.00 H new ATOM 0 HA VAL A 38 -5.096 -6.608 -6.082 1.00 0.00 H new ATOM 0 HB VAL A 38 -3.002 -8.393 -4.776 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -2.363 -9.031 -7.066 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -4.024 -9.539 -6.677 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -3.748 -8.112 -7.704 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -1.405 -7.002 -6.032 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -2.750 -6.001 -6.626 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -2.367 -6.035 -4.889 1.00 0.00 H new ATOM 615 N SER A 39 -6.096 -8.873 -4.021 1.00 0.00 N ATOM 616 CA SER A 39 -6.999 -10.001 -3.826 1.00 0.00 C ATOM 617 C SER A 39 -8.455 -9.551 -3.906 1.00 0.00 C ATOM 618 O SER A 39 -9.373 -10.355 -3.752 1.00 0.00 O ATOM 619 CB SER A 39 -6.734 -10.667 -2.475 1.00 0.00 C ATOM 620 OG SER A 39 -7.525 -11.832 -2.316 1.00 0.00 O ATOM 0 H SER A 39 -5.784 -8.428 -3.158 1.00 0.00 H new ATOM 0 HA SER A 39 -6.815 -10.723 -4.621 1.00 0.00 H new ATOM 0 HB2 SER A 39 -5.678 -10.927 -2.395 1.00 0.00 H new ATOM 0 HB3 SER A 39 -6.951 -9.964 -1.671 1.00 0.00 H new ATOM 0 HG SER A 39 -8.394 -11.699 -2.748 1.00 0.00 H new ATOM 626 N GLN A 40 -8.656 -8.259 -4.147 1.00 0.00 N ATOM 627 CA GLN A 40 -9.999 -7.701 -4.247 1.00 0.00 C ATOM 628 C GLN A 40 -10.774 -7.912 -2.951 1.00 0.00 C ATOM 629 O GLN A 40 -12.004 -7.954 -2.951 1.00 0.00 O ATOM 630 CB GLN A 40 -10.753 -8.337 -5.416 1.00 0.00 C ATOM 631 CG GLN A 40 -10.040 -8.193 -6.751 1.00 0.00 C ATOM 632 CD GLN A 40 -10.363 -6.885 -7.446 1.00 0.00 C ATOM 633 OE1 GLN A 40 -11.447 -6.328 -7.273 1.00 0.00 O ATOM 634 NE2 GLN A 40 -9.421 -6.387 -8.238 1.00 0.00 N ATOM 0 H GLN A 40 -7.906 -7.580 -4.276 1.00 0.00 H new ATOM 0 HA GLN A 40 -9.908 -6.629 -4.424 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -10.904 -9.396 -5.207 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -11.741 -7.883 -5.490 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -8.964 -8.260 -6.593 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -10.319 -9.023 -7.399 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -8.537 -6.882 -8.352 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -9.582 -5.509 -8.732 1.00 0.00 H new ATOM 643 N VAL A 41 -10.046 -8.045 -1.847 1.00 0.00 N ATOM 644 CA VAL A 41 -10.665 -8.251 -0.543 1.00 0.00 C ATOM 645 C VAL A 41 -11.016 -6.922 0.115 1.00 0.00 C ATOM 646 O VAL A 41 -12.068 -6.786 0.741 1.00 0.00 O ATOM 647 CB VAL A 41 -9.741 -9.049 0.397 1.00 0.00 C ATOM 648 CG1 VAL A 41 -10.271 -9.014 1.823 1.00 0.00 C ATOM 649 CG2 VAL A 41 -9.595 -10.483 -0.091 1.00 0.00 C ATOM 0 H VAL A 41 -9.027 -8.014 -1.830 1.00 0.00 H new ATOM 0 HA VAL A 41 -11.578 -8.821 -0.713 1.00 0.00 H new ATOM 0 HB VAL A 41 -8.755 -8.584 0.390 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -9.606 -9.583 2.473 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -10.319 -7.981 2.168 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -11.268 -9.453 1.851 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -8.939 -11.032 0.585 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -10.574 -10.961 -0.114 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -9.167 -10.484 -1.093 1.00 0.00 H new ATOM 659 N ILE A 42 -10.129 -5.944 -0.030 1.00 0.00 N ATOM 660 CA ILE A 42 -10.346 -4.624 0.549 1.00 0.00 C ATOM 661 C ILE A 42 -9.885 -3.524 -0.401 1.00 0.00 C ATOM 662 O ILE A 42 -9.324 -3.800 -1.461 1.00 0.00 O ATOM 663 CB ILE A 42 -9.607 -4.470 1.892 1.00 0.00 C ATOM 664 CG1 ILE A 42 -8.113 -4.744 1.711 1.00 0.00 C ATOM 665 CG2 ILE A 42 -10.201 -5.407 2.933 1.00 0.00 C ATOM 666 CD1 ILE A 42 -7.271 -4.303 2.888 1.00 0.00 C ATOM 0 H ILE A 42 -9.253 -6.041 -0.544 1.00 0.00 H new ATOM 0 HA ILE A 42 -11.418 -4.527 0.720 1.00 0.00 H new ATOM 0 HB ILE A 42 -9.729 -3.445 2.242 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -7.965 -5.812 1.548 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -7.764 -4.233 0.813 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -9.669 -5.287 3.877 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -11.255 -5.169 3.078 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -10.106 -6.438 2.591 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -6.223 -4.528 2.690 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -7.390 -3.230 3.038 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -7.593 -4.833 3.785 1.00 0.00 H new ATOM 678 N SER A 43 -10.124 -2.275 -0.013 1.00 0.00 N ATOM 679 CA SER A 43 -9.735 -1.132 -0.831 1.00 0.00 C ATOM 680 C SER A 43 -8.438 -0.514 -0.319 1.00 0.00 C ATOM 681 O SER A 43 -8.143 -0.564 0.875 1.00 0.00 O ATOM 682 CB SER A 43 -10.847 -0.081 -0.838 1.00 0.00 C ATOM 683 OG SER A 43 -11.858 -0.414 -1.773 1.00 0.00 O ATOM 0 H SER A 43 -10.585 -2.029 0.863 1.00 0.00 H new ATOM 0 HA SER A 43 -9.572 -1.484 -1.850 1.00 0.00 H new ATOM 0 HB2 SER A 43 -11.281 -0.000 0.158 1.00 0.00 H new ATOM 0 HB3 SER A 43 -10.428 0.895 -1.083 1.00 0.00 H new ATOM 0 HG SER A 43 -12.557 0.272 -1.757 1.00 0.00 H new ATOM 689 N ALA A 44 -7.667 0.068 -1.231 1.00 0.00 N ATOM 690 CA ALA A 44 -6.402 0.698 -0.873 1.00 0.00 C ATOM 691 C ALA A 44 -6.545 1.532 0.396 1.00 0.00 C ATOM 692 O ALA A 44 -5.618 1.615 1.202 1.00 0.00 O ATOM 693 CB ALA A 44 -5.899 1.562 -2.020 1.00 0.00 C ATOM 0 H ALA A 44 -7.896 0.116 -2.224 1.00 0.00 H new ATOM 0 HA ALA A 44 -5.674 -0.090 -0.680 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -4.954 2.026 -1.739 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -5.750 0.942 -2.904 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -6.633 2.338 -2.240 1.00 0.00 H new ATOM 699 N GLU A 45 -7.710 2.148 0.567 1.00 0.00 N ATOM 700 CA GLU A 45 -7.972 2.977 1.738 1.00 0.00 C ATOM 701 C GLU A 45 -7.983 2.134 3.009 1.00 0.00 C ATOM 702 O GLU A 45 -7.454 2.543 4.042 1.00 0.00 O ATOM 703 CB GLU A 45 -9.308 3.707 1.585 1.00 0.00 C ATOM 704 CG GLU A 45 -9.224 4.955 0.722 1.00 0.00 C ATOM 705 CD GLU A 45 -10.590 5.516 0.375 1.00 0.00 C ATOM 706 OE1 GLU A 45 -11.295 5.972 1.299 1.00 0.00 O ATOM 707 OE2 GLU A 45 -10.952 5.499 -0.820 1.00 0.00 O ATOM 0 H GLU A 45 -8.488 2.089 -0.090 1.00 0.00 H new ATOM 0 HA GLU A 45 -7.172 3.713 1.817 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -10.038 3.024 1.151 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -9.677 3.983 2.573 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -8.645 5.716 1.245 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -8.687 4.721 -0.197 1.00 0.00 H new ATOM 714 N GLU A 46 -8.590 0.954 2.925 1.00 0.00 N ATOM 715 CA GLU A 46 -8.671 0.054 4.070 1.00 0.00 C ATOM 716 C GLU A 46 -7.280 -0.272 4.605 1.00 0.00 C ATOM 717 O GLU A 46 -6.987 -0.050 5.780 1.00 0.00 O ATOM 718 CB GLU A 46 -9.395 -1.237 3.681 1.00 0.00 C ATOM 719 CG GLU A 46 -10.909 -1.109 3.680 1.00 0.00 C ATOM 720 CD GLU A 46 -11.441 -0.463 4.945 1.00 0.00 C ATOM 721 OE1 GLU A 46 -10.809 -0.631 6.008 1.00 0.00 O ATOM 722 OE2 GLU A 46 -12.490 0.211 4.870 1.00 0.00 O ATOM 0 H GLU A 46 -9.032 0.599 2.077 1.00 0.00 H new ATOM 0 HA GLU A 46 -9.235 0.556 4.856 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -9.064 -1.544 2.689 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -9.106 -2.028 4.373 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -11.219 -0.520 2.817 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -11.353 -2.098 3.567 1.00 0.00 H new ATOM 729 N PHE A 47 -6.426 -0.800 3.735 1.00 0.00 N ATOM 730 CA PHE A 47 -5.066 -1.159 4.119 1.00 0.00 C ATOM 731 C PHE A 47 -4.387 -0.007 4.855 1.00 0.00 C ATOM 732 O PHE A 47 -4.000 -0.140 6.016 1.00 0.00 O ATOM 733 CB PHE A 47 -4.248 -1.542 2.884 1.00 0.00 C ATOM 734 CG PHE A 47 -2.905 -2.128 3.213 1.00 0.00 C ATOM 735 CD1 PHE A 47 -2.807 -3.334 3.888 1.00 0.00 C ATOM 736 CD2 PHE A 47 -1.740 -1.473 2.847 1.00 0.00 C ATOM 737 CE1 PHE A 47 -1.573 -3.877 4.192 1.00 0.00 C ATOM 738 CE2 PHE A 47 -0.503 -2.011 3.148 1.00 0.00 C ATOM 739 CZ PHE A 47 -0.419 -3.214 3.822 1.00 0.00 C ATOM 0 H PHE A 47 -6.652 -0.989 2.758 1.00 0.00 H new ATOM 0 HA PHE A 47 -5.119 -2.016 4.791 1.00 0.00 H new ATOM 0 HB2 PHE A 47 -4.814 -2.261 2.292 1.00 0.00 H new ATOM 0 HB3 PHE A 47 -4.107 -0.658 2.263 1.00 0.00 H new ATOM 0 HD1 PHE A 47 -3.706 -3.856 4.180 1.00 0.00 H new ATOM 0 HD2 PHE A 47 -1.799 -0.532 2.321 1.00 0.00 H new ATOM 0 HE1 PHE A 47 -1.511 -4.818 4.718 1.00 0.00 H new ATOM 0 HE2 PHE A 47 0.398 -1.491 2.856 1.00 0.00 H new ATOM 0 HZ PHE A 47 0.547 -3.635 4.059 1.00 0.00 H new ATOM 749 N TRP A 48 -4.247 1.123 4.171 1.00 0.00 N ATOM 750 CA TRP A 48 -3.615 2.299 4.758 1.00 0.00 C ATOM 751 C TRP A 48 -4.396 2.787 5.973 1.00 0.00 C ATOM 752 O TRP A 48 -3.845 3.451 6.851 1.00 0.00 O ATOM 753 CB TRP A 48 -3.509 3.418 3.721 1.00 0.00 C ATOM 754 CG TRP A 48 -2.530 3.122 2.626 1.00 0.00 C ATOM 755 CD1 TRP A 48 -2.765 3.169 1.281 1.00 0.00 C ATOM 756 CD2 TRP A 48 -1.161 2.732 2.782 1.00 0.00 C ATOM 757 NE1 TRP A 48 -1.625 2.831 0.592 1.00 0.00 N ATOM 758 CE2 TRP A 48 -0.627 2.560 1.490 1.00 0.00 C ATOM 759 CE3 TRP A 48 -0.334 2.513 3.887 1.00 0.00 C ATOM 760 CZ2 TRP A 48 0.695 2.178 1.277 1.00 0.00 C ATOM 761 CZ3 TRP A 48 0.977 2.134 3.674 1.00 0.00 C ATOM 762 CH2 TRP A 48 1.482 1.970 2.377 1.00 0.00 C ATOM 0 H TRP A 48 -4.563 1.250 3.209 1.00 0.00 H new ATOM 0 HA TRP A 48 -2.613 2.018 5.082 1.00 0.00 H new ATOM 0 HB2 TRP A 48 -4.492 3.592 3.283 1.00 0.00 H new ATOM 0 HB3 TRP A 48 -3.215 4.341 4.221 1.00 0.00 H new ATOM 0 HD1 TRP A 48 -3.708 3.433 0.826 1.00 0.00 H new ATOM 0 HE1 TRP A 48 -1.536 2.789 -0.423 1.00 0.00 H new ATOM 0 HE3 TRP A 48 -0.713 2.638 4.890 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 1.086 2.050 0.278 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 1.624 1.961 4.521 1.00 0.00 H new ATOM 0 HH2 TRP A 48 2.512 1.674 2.243 1.00 0.00 H new ATOM 773 N ALA A 49 -5.681 2.454 6.018 1.00 0.00 N ATOM 774 CA ALA A 49 -6.537 2.857 7.127 1.00 0.00 C ATOM 775 C ALA A 49 -5.835 2.651 8.465 1.00 0.00 C ATOM 776 O ALA A 49 -6.053 3.404 9.413 1.00 0.00 O ATOM 777 CB ALA A 49 -7.847 2.083 7.092 1.00 0.00 C ATOM 0 H ALA A 49 -6.153 1.906 5.299 1.00 0.00 H new ATOM 0 HA ALA A 49 -6.753 3.920 7.019 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -8.476 2.394 7.926 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -8.363 2.284 6.153 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -7.641 1.016 7.172 1.00 0.00 H new