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+ -158:sc= -0.0221 (180deg=-0.428) USER MOD Single : A 20 ASN : amide:sc= -0.109 K(o=-0.11,f=-2.4!) USER MOD Single : A 22 MET CE :methyl 172:sc= -0.0411 (180deg=-0.187) USER MOD Single : A 24 GLN : amide:sc= -1.57 K(o=-1.6,f=-0.56) USER MOD Single : A 31 GLN : amide:sc= -1.46! K(o=-1.5!,f=-0.65) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 SER OG : rot 153:sc= 1.13 USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 264 N LYS A 19 3.140 7.510 1.641 1.00 0.00 N ATOM 265 CA LYS A 19 2.760 6.111 1.483 1.00 0.00 C ATOM 266 C LYS A 19 3.784 5.361 0.637 1.00 0.00 C ATOM 267 O LYS A 19 4.256 4.292 1.021 1.00 0.00 O ATOM 268 CB LYS A 19 1.376 6.008 0.837 1.00 0.00 C ATOM 269 CG LYS A 19 0.254 6.533 1.716 1.00 0.00 C ATOM 270 CD LYS A 19 -0.907 7.053 0.886 1.00 0.00 C ATOM 271 CE LYS A 19 -1.669 5.917 0.221 1.00 0.00 C ATOM 272 NZ LYS A 19 -1.113 5.586 -1.120 1.00 0.00 N ATOM 0 HA LYS A 19 2.728 5.655 2.472 1.00 0.00 H new ATOM 0 HB2 LYS A 19 1.380 6.562 -0.102 1.00 0.00 H new ATOM 0 HB3 LYS A 19 1.176 4.965 0.591 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -0.096 5.738 2.375 1.00 0.00 H new ATOM 0 HG3 LYS A 19 0.633 7.332 2.354 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -1.584 7.623 1.522 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -0.533 7.737 0.124 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -1.632 5.033 0.858 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -2.719 6.194 0.121 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -1.838 5.102 -1.687 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -0.825 6.461 -1.602 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -0.287 4.963 -1.009 1.00 0.00 H new ATOM 286 N ASN A 20 4.125 5.930 -0.515 1.00 0.00 N ATOM 287 CA ASN A 20 5.095 5.315 -1.414 1.00 0.00 C ATOM 288 C ASN A 20 6.454 5.174 -0.734 1.00 0.00 C ATOM 289 O ASN A 20 7.034 4.089 -0.703 1.00 0.00 O ATOM 290 CB ASN A 20 5.234 6.145 -2.691 1.00 0.00 C ATOM 291 CG ASN A 20 4.222 5.752 -3.750 1.00 0.00 C ATOM 292 OD1 ASN A 20 3.575 4.710 -3.649 1.00 0.00 O ATOM 293 ND2 ASN A 20 4.080 6.588 -4.772 1.00 0.00 N ATOM 0 H ASN A 20 3.744 6.816 -0.848 1.00 0.00 H new ATOM 0 HA ASN A 20 4.734 4.320 -1.673 1.00 0.00 H new ATOM 0 HB2 ASN A 20 5.112 7.201 -2.450 1.00 0.00 H new ATOM 0 HB3 ASN A 20 6.240 6.024 -3.092 1.00 0.00 H new ATOM 0 HD21 ASN A 20 3.413 6.377 -5.514 1.00 0.00 H new ATOM 0 HD22 ASN A 20 4.638 7.441 -4.814 1.00 0.00 H new ATOM 300 N ARG A 21 6.955 6.279 -0.191 1.00 0.00 N ATOM 301 CA ARG A 21 8.245 6.279 0.487 1.00 0.00 C ATOM 302 C ARG A 21 8.329 5.138 1.497 1.00 0.00 C ATOM 303 O ARG A 21 9.417 4.679 1.841 1.00 0.00 O ATOM 304 CB ARG A 21 8.474 7.617 1.193 1.00 0.00 C ATOM 305 CG ARG A 21 9.744 7.655 2.028 1.00 0.00 C ATOM 306 CD ARG A 21 9.708 8.786 3.044 1.00 0.00 C ATOM 307 NE ARG A 21 11.030 9.067 3.598 1.00 0.00 N ATOM 308 CZ ARG A 21 12.010 9.639 2.907 1.00 0.00 C ATOM 309 NH1 ARG A 21 11.816 9.991 1.643 1.00 0.00 N ATOM 310 NH2 ARG A 21 13.185 9.862 3.480 1.00 0.00 N ATOM 0 H ARG A 21 6.487 7.185 -0.208 1.00 0.00 H new ATOM 0 HA ARG A 21 9.022 6.134 -0.264 1.00 0.00 H new ATOM 0 HB2 ARG A 21 8.516 8.410 0.446 1.00 0.00 H new ATOM 0 HB3 ARG A 21 7.620 7.830 1.836 1.00 0.00 H new ATOM 0 HG2 ARG A 21 9.870 6.704 2.545 1.00 0.00 H new ATOM 0 HG3 ARG A 21 10.607 7.779 1.374 1.00 0.00 H new ATOM 0 HD2 ARG A 21 9.315 9.686 2.571 1.00 0.00 H new ATOM 0 HD3 ARG A 21 9.024 8.526 3.852 1.00 0.00 H new ATOM 0 HE ARG A 21 11.211 8.810 4.568 1.00 0.00 H new ATOM 0 HH11 ARG A 21 10.913 9.823 1.200 1.00 0.00 H new ATOM 0 HH12 ARG A 21 12.570 10.430 1.114 1.00 0.00 H new ATOM 0 HH21 ARG A 21 13.337 9.594 4.452 1.00 0.00 H new ATOM 0 HH22 ARG A 21 13.937 10.301 2.948 1.00 0.00 H new ATOM 324 N MET A 22 7.171 4.686 1.969 1.00 0.00 N ATOM 325 CA MET A 22 7.114 3.599 2.939 1.00 0.00 C ATOM 326 C MET A 22 7.193 2.244 2.242 1.00 0.00 C ATOM 327 O MET A 22 7.967 1.374 2.643 1.00 0.00 O ATOM 328 CB MET A 22 5.826 3.688 3.761 1.00 0.00 C ATOM 329 CG MET A 22 5.686 4.991 4.531 1.00 0.00 C ATOM 330 SD MET A 22 3.974 5.367 4.952 1.00 0.00 S ATOM 331 CE MET A 22 3.505 3.876 5.828 1.00 0.00 C ATOM 0 H MET A 22 6.261 5.056 1.695 1.00 0.00 H new ATOM 0 HA MET A 22 7.970 3.695 3.606 1.00 0.00 H new ATOM 0 HB2 MET A 22 4.971 3.575 3.095 1.00 0.00 H new ATOM 0 HB3 MET A 22 5.795 2.855 4.463 1.00 0.00 H new ATOM 0 HG2 MET A 22 6.277 4.934 5.445 1.00 0.00 H new ATOM 0 HG3 MET A 22 6.097 5.806 3.936 1.00 0.00 H new ATOM 0 HE1 MET A 22 2.520 4.011 6.275 1.00 0.00 H new ATOM 0 HE2 MET A 22 3.475 3.039 5.131 1.00 0.00 H new ATOM 0 HE3 MET A 22 4.234 3.670 6.612 1.00 0.00 H new ATOM 341 N LEU A 23 6.390 2.073 1.199 1.00 0.00 N ATOM 342 CA LEU A 23 6.369 0.823 0.446 1.00 0.00 C ATOM 343 C LEU A 23 7.718 0.566 -0.219 1.00 0.00 C ATOM 344 O LEU A 23 8.220 -0.558 -0.208 1.00 0.00 O ATOM 345 CB LEU A 23 5.265 0.860 -0.612 1.00 0.00 C ATOM 346 CG LEU A 23 3.834 0.972 -0.085 1.00 0.00 C ATOM 347 CD1 LEU A 23 2.864 1.233 -1.227 1.00 0.00 C ATOM 348 CD2 LEU A 23 3.444 -0.289 0.671 1.00 0.00 C ATOM 0 H LEU A 23 5.744 2.784 0.855 1.00 0.00 H new ATOM 0 HA LEU A 23 6.167 0.010 1.144 1.00 0.00 H new ATOM 0 HB2 LEU A 23 5.454 1.704 -1.276 1.00 0.00 H new ATOM 0 HB3 LEU A 23 5.338 -0.044 -1.217 1.00 0.00 H new ATOM 0 HG LEU A 23 3.786 1.814 0.605 1.00 0.00 H new ATOM 0 HD11 LEU A 23 1.851 1.310 -0.833 1.00 0.00 H new ATOM 0 HD12 LEU A 23 3.131 2.165 -1.726 1.00 0.00 H new ATOM 0 HD13 LEU A 23 2.914 0.412 -1.942 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.423 -0.191 1.039 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.509 -1.148 0.003 1.00 0.00 H new ATOM 0 HD23 LEU A 23 4.121 -0.432 1.513 1.00 0.00 H new ATOM 360 N GLN A 24 8.298 1.614 -0.793 1.00 0.00 N ATOM 361 CA GLN A 24 9.589 1.501 -1.461 1.00 0.00 C ATOM 362 C GLN A 24 10.655 0.984 -0.501 1.00 0.00 C ATOM 363 O GLN A 24 11.476 0.143 -0.865 1.00 0.00 O ATOM 364 CB GLN A 24 10.013 2.856 -2.031 1.00 0.00 C ATOM 365 CG GLN A 24 10.622 3.788 -0.996 1.00 0.00 C ATOM 366 CD GLN A 24 11.238 5.026 -1.617 1.00 0.00 C ATOM 367 OE1 GLN A 24 12.459 5.183 -1.635 1.00 0.00 O ATOM 368 NE2 GLN A 24 10.395 5.914 -2.130 1.00 0.00 N ATOM 0 H GLN A 24 7.895 2.551 -0.809 1.00 0.00 H new ATOM 0 HA GLN A 24 9.485 0.788 -2.279 1.00 0.00 H new ATOM 0 HB2 GLN A 24 10.735 2.694 -2.831 1.00 0.00 H new ATOM 0 HB3 GLN A 24 9.145 3.341 -2.478 1.00 0.00 H new ATOM 0 HG2 GLN A 24 9.852 4.087 -0.285 1.00 0.00 H new ATOM 0 HG3 GLN A 24 11.385 3.251 -0.433 1.00 0.00 H new ATOM 0 HE21 GLN A 24 9.390 5.743 -2.093 1.00 0.00 H new ATOM 0 HE22 GLN A 24 10.752 6.767 -2.561 1.00 0.00 H new ATOM 377 N GLU A 25 10.636 1.494 0.727 1.00 0.00 N ATOM 378 CA GLU A 25 11.603 1.084 1.739 1.00 0.00 C ATOM 379 C GLU A 25 11.116 -0.154 2.487 1.00 0.00 C ATOM 380 O GLU A 25 11.911 -0.896 3.063 1.00 0.00 O ATOM 381 CB GLU A 25 11.854 2.225 2.728 1.00 0.00 C ATOM 382 CG GLU A 25 12.889 3.229 2.248 1.00 0.00 C ATOM 383 CD GLU A 25 14.310 2.724 2.410 1.00 0.00 C ATOM 384 OE1 GLU A 25 14.745 1.900 1.579 1.00 0.00 O ATOM 385 OE2 GLU A 25 14.987 3.153 3.368 1.00 0.00 O ATOM 0 H GLU A 25 9.962 2.191 1.045 1.00 0.00 H new ATOM 0 HA GLU A 25 12.537 0.838 1.234 1.00 0.00 H new ATOM 0 HB2 GLU A 25 10.915 2.745 2.916 1.00 0.00 H new ATOM 0 HB3 GLU A 25 12.181 1.805 3.679 1.00 0.00 H new ATOM 0 HG2 GLU A 25 12.707 3.460 1.198 1.00 0.00 H new ATOM 0 HG3 GLU A 25 12.772 4.159 2.804 1.00 0.00 H new ATOM 392 N ASP A 26 9.805 -0.369 2.472 1.00 0.00 N ATOM 393 CA ASP A 26 9.211 -1.517 3.148 1.00 0.00 C ATOM 394 C ASP A 26 8.736 -2.556 2.137 1.00 0.00 C ATOM 395 O ASP A 26 7.556 -2.631 1.795 1.00 0.00 O ATOM 396 CB ASP A 26 8.042 -1.069 4.026 1.00 0.00 C ATOM 397 CG ASP A 26 8.471 -0.106 5.115 1.00 0.00 C ATOM 398 OD1 ASP A 26 9.327 0.760 4.837 1.00 0.00 O ATOM 399 OD2 ASP A 26 7.952 -0.218 6.245 1.00 0.00 O ATOM 0 H ASP A 26 9.134 0.236 1.999 1.00 0.00 H new ATOM 0 HA ASP A 26 9.975 -1.973 3.778 1.00 0.00 H new ATOM 0 HB2 ASP A 26 7.285 -0.594 3.403 1.00 0.00 H new ATOM 0 HB3 ASP A 26 7.577 -1.944 4.481 1.00 0.00 H new ATOM 404 N PRO A 27 9.676 -3.377 1.646 1.00 0.00 N ATOM 405 CA PRO A 27 9.377 -4.427 0.667 1.00 0.00 C ATOM 406 C PRO A 27 8.559 -5.564 1.269 1.00 0.00 C ATOM 407 O PRO A 27 7.963 -6.363 0.546 1.00 0.00 O ATOM 408 CB PRO A 27 10.763 -4.927 0.250 1.00 0.00 C ATOM 409 CG PRO A 27 11.644 -4.613 1.410 1.00 0.00 C ATOM 410 CD PRO A 27 11.103 -3.345 2.009 1.00 0.00 C ATOM 0 HA PRO A 27 8.776 -4.053 -0.162 1.00 0.00 H new ATOM 0 HB2 PRO A 27 10.751 -5.996 0.040 1.00 0.00 H new ATOM 0 HB3 PRO A 27 11.108 -4.428 -0.656 1.00 0.00 H new ATOM 0 HG2 PRO A 27 11.634 -5.424 2.138 1.00 0.00 H new ATOM 0 HG3 PRO A 27 12.678 -4.484 1.091 1.00 0.00 H new ATOM 0 HD2 PRO A 27 11.242 -3.320 3.090 1.00 0.00 H new ATOM 0 HD3 PRO A 27 11.601 -2.465 1.603 1.00 0.00 H new ATOM 418 N VAL A 28 8.533 -5.631 2.596 1.00 0.00 N ATOM 419 CA VAL A 28 7.785 -6.670 3.294 1.00 0.00 C ATOM 420 C VAL A 28 6.319 -6.281 3.452 1.00 0.00 C ATOM 421 O VAL A 28 5.425 -7.116 3.307 1.00 0.00 O ATOM 422 CB VAL A 28 8.382 -6.951 4.686 1.00 0.00 C ATOM 423 CG1 VAL A 28 7.507 -7.930 5.455 1.00 0.00 C ATOM 424 CG2 VAL A 28 9.803 -7.480 4.559 1.00 0.00 C ATOM 0 H VAL A 28 9.021 -4.978 3.209 1.00 0.00 H new ATOM 0 HA VAL A 28 7.855 -7.572 2.687 1.00 0.00 H new ATOM 0 HB VAL A 28 8.415 -6.015 5.244 1.00 0.00 H new ATOM 0 HG11 VAL A 28 7.945 -8.116 6.436 1.00 0.00 H new ATOM 0 HG12 VAL A 28 6.509 -7.508 5.577 1.00 0.00 H new ATOM 0 HG13 VAL A 28 7.439 -8.868 4.904 1.00 0.00 H new ATOM 0 HG21 VAL A 28 10.209 -7.673 5.552 1.00 0.00 H new ATOM 0 HG22 VAL A 28 9.797 -8.405 3.983 1.00 0.00 H new ATOM 0 HG23 VAL A 28 10.422 -6.741 4.051 1.00 0.00 H new ATOM 434 N LEU A 29 6.079 -5.008 3.748 1.00 0.00 N ATOM 435 CA LEU A 29 4.721 -4.507 3.924 1.00 0.00 C ATOM 436 C LEU A 29 3.938 -4.583 2.617 1.00 0.00 C ATOM 437 O LEU A 29 2.734 -4.838 2.616 1.00 0.00 O ATOM 438 CB LEU A 29 4.750 -3.064 4.431 1.00 0.00 C ATOM 439 CG LEU A 29 3.391 -2.425 4.717 1.00 0.00 C ATOM 440 CD1 LEU A 29 2.904 -2.805 6.107 1.00 0.00 C ATOM 441 CD2 LEU A 29 3.472 -0.912 4.573 1.00 0.00 C ATOM 0 H LEU A 29 6.807 -4.305 3.871 1.00 0.00 H new ATOM 0 HA LEU A 29 4.222 -5.135 4.662 1.00 0.00 H new ATOM 0 HB2 LEU A 29 5.343 -3.033 5.345 1.00 0.00 H new ATOM 0 HB3 LEU A 29 5.269 -2.451 3.694 1.00 0.00 H new ATOM 0 HG LEU A 29 2.674 -2.801 3.988 1.00 0.00 H new ATOM 0 HD11 LEU A 29 1.935 -2.341 6.293 1.00 0.00 H new ATOM 0 HD12 LEU A 29 2.806 -3.888 6.175 1.00 0.00 H new ATOM 0 HD13 LEU A 29 3.621 -2.458 6.851 1.00 0.00 H new ATOM 0 HD21 LEU A 29 2.496 -0.474 4.780 1.00 0.00 H new ATOM 0 HD22 LEU A 29 4.204 -0.518 5.278 1.00 0.00 H new ATOM 0 HD23 LEU A 29 3.775 -0.659 3.557 1.00 0.00 H new ATOM 453 N PHE A 30 4.631 -4.361 1.505 1.00 0.00 N ATOM 454 CA PHE A 30 4.002 -4.405 0.190 1.00 0.00 C ATOM 455 C PHE A 30 3.293 -5.739 -0.029 1.00 0.00 C ATOM 456 O PHE A 30 2.196 -5.787 -0.585 1.00 0.00 O ATOM 457 CB PHE A 30 5.045 -4.183 -0.906 1.00 0.00 C ATOM 458 CG PHE A 30 4.465 -3.657 -2.188 1.00 0.00 C ATOM 459 CD1 PHE A 30 3.563 -2.606 -2.175 1.00 0.00 C ATOM 460 CD2 PHE A 30 4.823 -4.213 -3.405 1.00 0.00 C ATOM 461 CE1 PHE A 30 3.028 -2.118 -3.353 1.00 0.00 C ATOM 462 CE2 PHE A 30 4.291 -3.730 -4.586 1.00 0.00 C ATOM 463 CZ PHE A 30 3.392 -2.682 -4.560 1.00 0.00 C ATOM 0 H PHE A 30 5.629 -4.149 1.488 1.00 0.00 H new ATOM 0 HA PHE A 30 3.261 -3.607 0.143 1.00 0.00 H new ATOM 0 HB2 PHE A 30 5.798 -3.483 -0.543 1.00 0.00 H new ATOM 0 HB3 PHE A 30 5.555 -5.125 -1.107 1.00 0.00 H new ATOM 0 HD1 PHE A 30 3.274 -2.162 -1.234 1.00 0.00 H new ATOM 0 HD2 PHE A 30 5.525 -5.033 -3.432 1.00 0.00 H new ATOM 0 HE1 PHE A 30 2.327 -1.297 -3.329 1.00 0.00 H new ATOM 0 HE2 PHE A 30 4.578 -4.172 -5.529 1.00 0.00 H new ATOM 0 HZ PHE A 30 2.974 -2.304 -5.482 1.00 0.00 H new ATOM 473 N GLN A 31 3.930 -6.820 0.412 1.00 0.00 N ATOM 474 CA GLN A 31 3.362 -8.154 0.262 1.00 0.00 C ATOM 475 C GLN A 31 1.907 -8.181 0.719 1.00 0.00 C ATOM 476 O GLN A 31 1.023 -8.624 -0.016 1.00 0.00 O ATOM 477 CB GLN A 31 4.178 -9.171 1.062 1.00 0.00 C ATOM 478 CG GLN A 31 3.987 -10.606 0.596 1.00 0.00 C ATOM 479 CD GLN A 31 4.455 -10.823 -0.829 1.00 0.00 C ATOM 480 OE1 GLN A 31 5.573 -11.282 -1.065 1.00 0.00 O ATOM 481 NE2 GLN A 31 3.598 -10.495 -1.790 1.00 0.00 N ATOM 0 H GLN A 31 4.838 -6.797 0.875 1.00 0.00 H new ATOM 0 HA GLN A 31 3.397 -8.420 -0.795 1.00 0.00 H new ATOM 0 HB2 GLN A 31 5.235 -8.913 0.992 1.00 0.00 H new ATOM 0 HB3 GLN A 31 3.902 -9.099 2.114 1.00 0.00 H new ATOM 0 HG2 GLN A 31 4.534 -11.276 1.260 1.00 0.00 H new ATOM 0 HG3 GLN A 31 2.933 -10.872 0.673 1.00 0.00 H new ATOM 0 HE21 GLN A 31 2.681 -10.118 -1.549 1.00 0.00 H new ATOM 0 HE22 GLN A 31 3.857 -10.621 -2.769 1.00 0.00 H new ATOM 490 N LEU A 32 1.665 -7.704 1.935 1.00 0.00 N ATOM 491 CA LEU A 32 0.316 -7.673 2.490 1.00 0.00 C ATOM 492 C LEU A 32 -0.614 -6.838 1.615 1.00 0.00 C ATOM 493 O LEU A 32 -1.637 -7.327 1.136 1.00 0.00 O ATOM 494 CB LEU A 32 0.341 -7.108 3.911 1.00 0.00 C ATOM 495 CG LEU A 32 0.922 -8.025 4.988 1.00 0.00 C ATOM 496 CD1 LEU A 32 1.050 -7.283 6.309 1.00 0.00 C ATOM 497 CD2 LEU A 32 0.060 -9.267 5.153 1.00 0.00 C ATOM 0 H LEU A 32 2.385 -7.333 2.555 1.00 0.00 H new ATOM 0 HA LEU A 32 -0.062 -8.695 2.518 1.00 0.00 H new ATOM 0 HB2 LEU A 32 0.916 -6.182 3.902 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -0.679 -6.848 4.195 1.00 0.00 H new ATOM 0 HG LEU A 32 1.918 -8.338 4.673 1.00 0.00 H new ATOM 0 HD11 LEU A 32 1.465 -7.952 7.063 1.00 0.00 H new ATOM 0 HD12 LEU A 32 1.710 -6.425 6.182 1.00 0.00 H new ATOM 0 HD13 LEU A 32 0.067 -6.940 6.630 1.00 0.00 H new ATOM 0 HD21 LEU A 32 0.489 -9.908 5.923 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -0.948 -8.974 5.445 1.00 0.00 H new ATOM 0 HD23 LEU A 32 0.021 -9.811 4.209 1.00 0.00 H new ATOM 509 N TYR A 33 -0.250 -5.577 1.409 1.00 0.00 N ATOM 510 CA TYR A 33 -1.052 -4.674 0.592 1.00 0.00 C ATOM 511 C TYR A 33 -1.526 -5.368 -0.682 1.00 0.00 C ATOM 512 O TYR A 33 -2.649 -5.153 -1.139 1.00 0.00 O ATOM 513 CB TYR A 33 -0.245 -3.424 0.235 1.00 0.00 C ATOM 514 CG TYR A 33 -0.889 -2.574 -0.837 1.00 0.00 C ATOM 515 CD1 TYR A 33 -0.749 -2.892 -2.182 1.00 0.00 C ATOM 516 CD2 TYR A 33 -1.640 -1.453 -0.504 1.00 0.00 C ATOM 517 CE1 TYR A 33 -1.335 -2.117 -3.164 1.00 0.00 C ATOM 518 CE2 TYR A 33 -2.230 -0.673 -1.479 1.00 0.00 C ATOM 519 CZ TYR A 33 -2.075 -1.009 -2.808 1.00 0.00 C ATOM 520 OH TYR A 33 -2.661 -0.235 -3.783 1.00 0.00 O ATOM 0 H TYR A 33 0.595 -5.157 1.796 1.00 0.00 H new ATOM 0 HA TYR A 33 -1.927 -4.381 1.172 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -0.109 -2.821 1.133 1.00 0.00 H new ATOM 0 HB3 TYR A 33 0.748 -3.726 -0.100 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -0.172 -3.760 -2.465 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -1.764 -1.187 0.535 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -1.214 -2.377 -4.205 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -2.810 0.195 -1.203 1.00 0.00 H new ATOM 0 HH TYR A 33 -3.147 0.506 -3.364 1.00 0.00 H new ATOM 530 N LYS A 34 -0.662 -6.202 -1.250 1.00 0.00 N ATOM 531 CA LYS A 34 -0.990 -6.931 -2.469 1.00 0.00 C ATOM 532 C LYS A 34 -1.883 -8.130 -2.164 1.00 0.00 C ATOM 533 O LYS A 34 -3.009 -8.217 -2.652 1.00 0.00 O ATOM 534 CB LYS A 34 0.289 -7.399 -3.168 1.00 0.00 C ATOM 535 CG LYS A 34 1.143 -6.261 -3.700 1.00 0.00 C ATOM 536 CD LYS A 34 2.586 -6.693 -3.899 1.00 0.00 C ATOM 537 CE LYS A 34 2.746 -7.542 -5.150 1.00 0.00 C ATOM 538 NZ LYS A 34 2.870 -6.706 -6.376 1.00 0.00 N ATOM 0 H LYS A 34 0.272 -6.390 -0.885 1.00 0.00 H new ATOM 0 HA LYS A 34 -1.533 -6.256 -3.131 1.00 0.00 H new ATOM 0 HB2 LYS A 34 0.880 -7.989 -2.468 1.00 0.00 H new ATOM 0 HB3 LYS A 34 0.021 -8.058 -3.994 1.00 0.00 H new ATOM 0 HG2 LYS A 34 0.734 -5.910 -4.647 1.00 0.00 H new ATOM 0 HG3 LYS A 34 1.106 -5.422 -3.006 1.00 0.00 H new ATOM 0 HD2 LYS A 34 3.224 -5.812 -3.972 1.00 0.00 H new ATOM 0 HD3 LYS A 34 2.921 -7.258 -3.029 1.00 0.00 H new ATOM 0 HE2 LYS A 34 3.629 -8.173 -5.050 1.00 0.00 H new ATOM 0 HE3 LYS A 34 1.888 -8.207 -5.249 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 2.977 -7.322 -7.207 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 2.016 -6.122 -6.486 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 3.703 -6.089 -6.293 1.00 0.00 H new ATOM 552 N ASP A 35 -1.372 -9.050 -1.353 1.00 0.00 N ATOM 553 CA ASP A 35 -2.125 -10.242 -0.980 1.00 0.00 C ATOM 554 C ASP A 35 -3.518 -9.871 -0.481 1.00 0.00 C ATOM 555 O ASP A 35 -4.419 -10.711 -0.443 1.00 0.00 O ATOM 556 CB ASP A 35 -1.376 -11.027 0.098 1.00 0.00 C ATOM 557 CG ASP A 35 -1.852 -12.463 0.205 1.00 0.00 C ATOM 558 OD1 ASP A 35 -2.107 -13.083 -0.849 1.00 0.00 O ATOM 559 OD2 ASP A 35 -1.968 -12.966 1.342 1.00 0.00 O ATOM 0 H ASP A 35 -0.440 -8.993 -0.942 1.00 0.00 H new ATOM 0 HA ASP A 35 -2.231 -10.867 -1.867 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -0.309 -11.017 -0.125 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -1.506 -10.532 1.060 1.00 0.00 H new ATOM 564 N LEU A 36 -3.688 -8.611 -0.099 1.00 0.00 N ATOM 565 CA LEU A 36 -4.972 -8.128 0.399 1.00 0.00 C ATOM 566 C LEU A 36 -5.722 -7.361 -0.684 1.00 0.00 C ATOM 567 O LEU A 36 -6.892 -7.631 -0.954 1.00 0.00 O ATOM 568 CB LEU A 36 -4.763 -7.234 1.623 1.00 0.00 C ATOM 569 CG LEU A 36 -4.188 -7.918 2.863 1.00 0.00 C ATOM 570 CD1 LEU A 36 -3.492 -6.904 3.757 1.00 0.00 C ATOM 571 CD2 LEU A 36 -5.286 -8.643 3.630 1.00 0.00 C ATOM 0 H LEU A 36 -2.953 -7.904 -0.124 1.00 0.00 H new ATOM 0 HA LEU A 36 -5.571 -8.992 0.687 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -4.098 -6.417 1.342 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -5.721 -6.788 1.890 1.00 0.00 H new ATOM 0 HG LEU A 36 -3.451 -8.654 2.540 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -3.089 -7.409 4.635 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -2.680 -6.430 3.206 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -4.208 -6.145 4.072 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -4.858 -9.124 4.510 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -6.046 -7.927 3.942 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -5.740 -9.398 2.988 1.00 0.00 H new ATOM 583 N VAL A 37 -5.040 -6.402 -1.304 1.00 0.00 N ATOM 584 CA VAL A 37 -5.640 -5.597 -2.361 1.00 0.00 C ATOM 585 C VAL A 37 -5.607 -6.331 -3.697 1.00 0.00 C ATOM 586 O VAL A 37 -6.637 -6.503 -4.348 1.00 0.00 O ATOM 587 CB VAL A 37 -4.921 -4.244 -2.512 1.00 0.00 C ATOM 588 CG1 VAL A 37 -5.587 -3.403 -3.591 1.00 0.00 C ATOM 589 CG2 VAL A 37 -4.898 -3.501 -1.185 1.00 0.00 C ATOM 0 H VAL A 37 -4.071 -6.164 -1.092 1.00 0.00 H new ATOM 0 HA VAL A 37 -6.676 -5.419 -2.074 1.00 0.00 H new ATOM 0 HB VAL A 37 -3.891 -4.432 -2.815 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -5.065 -2.450 -3.684 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -5.546 -3.933 -4.543 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -6.627 -3.222 -3.321 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -4.386 -2.547 -1.311 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -5.920 -3.323 -0.850 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -4.372 -4.100 -0.442 1.00 0.00 H new ATOM 599 N VAL A 38 -4.416 -6.762 -4.099 1.00 0.00 N ATOM 600 CA VAL A 38 -4.248 -7.479 -5.358 1.00 0.00 C ATOM 601 C VAL A 38 -5.067 -8.765 -5.371 1.00 0.00 C ATOM 602 O VAL A 38 -5.279 -9.366 -6.424 1.00 0.00 O ATOM 603 CB VAL A 38 -2.769 -7.823 -5.614 1.00 0.00 C ATOM 604 CG1 VAL A 38 -2.627 -8.670 -6.869 1.00 0.00 C ATOM 605 CG2 VAL A 38 -1.938 -6.553 -5.722 1.00 0.00 C ATOM 0 H VAL A 38 -3.553 -6.627 -3.572 1.00 0.00 H new ATOM 0 HA VAL A 38 -4.602 -6.818 -6.149 1.00 0.00 H new ATOM 0 HB VAL A 38 -2.398 -8.403 -4.769 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -1.575 -8.903 -7.034 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -3.189 -9.596 -6.749 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -3.015 -8.119 -7.726 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -0.895 -6.815 -5.903 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -2.308 -5.945 -6.548 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -2.014 -5.988 -4.793 1.00 0.00 H new ATOM 615 N SER A 39 -5.525 -9.180 -4.195 1.00 0.00 N ATOM 616 CA SER A 39 -6.319 -10.397 -4.070 1.00 0.00 C ATOM 617 C SER A 39 -7.811 -10.081 -4.131 1.00 0.00 C ATOM 618 O SER A 39 -8.650 -10.972 -3.999 1.00 0.00 O ATOM 619 CB SER A 39 -5.991 -11.113 -2.759 1.00 0.00 C ATOM 620 OG SER A 39 -4.694 -11.682 -2.800 1.00 0.00 O ATOM 0 H SER A 39 -5.360 -8.692 -3.315 1.00 0.00 H new ATOM 0 HA SER A 39 -6.069 -11.051 -4.905 1.00 0.00 H new ATOM 0 HB2 SER A 39 -6.057 -10.408 -1.930 1.00 0.00 H new ATOM 0 HB3 SER A 39 -6.728 -11.894 -2.573 1.00 0.00 H new ATOM 0 HG SER A 39 -4.337 -11.748 -1.890 1.00 0.00 H new ATOM 626 N GLN A 40 -8.132 -8.807 -4.332 1.00 0.00 N ATOM 627 CA GLN A 40 -9.522 -8.373 -4.409 1.00 0.00 C ATOM 628 C GLN A 40 -10.265 -8.694 -3.117 1.00 0.00 C ATOM 629 O GLN A 40 -11.477 -8.907 -3.122 1.00 0.00 O ATOM 630 CB GLN A 40 -10.222 -9.042 -5.593 1.00 0.00 C ATOM 631 CG GLN A 40 -9.601 -8.702 -6.938 1.00 0.00 C ATOM 632 CD GLN A 40 -10.304 -9.384 -8.095 1.00 0.00 C ATOM 633 OE1 GLN A 40 -11.438 -9.045 -8.434 1.00 0.00 O ATOM 634 NE2 GLN A 40 -9.633 -10.352 -8.708 1.00 0.00 N ATOM 0 H GLN A 40 -7.449 -8.058 -4.444 1.00 0.00 H new ATOM 0 HA GLN A 40 -9.531 -7.293 -4.553 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -10.199 -10.123 -5.454 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -11.270 -8.744 -5.600 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -9.631 -7.622 -7.085 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -8.551 -8.994 -6.933 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -8.695 -10.600 -8.394 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -10.056 -10.847 -9.493 1.00 0.00 H new ATOM 643 N VAL A 41 -9.530 -8.726 -2.009 1.00 0.00 N ATOM 644 CA VAL A 41 -10.119 -9.019 -0.709 1.00 0.00 C ATOM 645 C VAL A 41 -10.610 -7.747 -0.028 1.00 0.00 C ATOM 646 O VAL A 41 -11.643 -7.749 0.643 1.00 0.00 O ATOM 647 CB VAL A 41 -9.112 -9.728 0.217 1.00 0.00 C ATOM 648 CG1 VAL A 41 -9.723 -9.963 1.590 1.00 0.00 C ATOM 649 CG2 VAL A 41 -8.652 -11.039 -0.402 1.00 0.00 C ATOM 0 H VAL A 41 -8.525 -8.552 -1.987 1.00 0.00 H new ATOM 0 HA VAL A 41 -10.966 -9.682 -0.888 1.00 0.00 H new ATOM 0 HB VAL A 41 -8.241 -9.084 0.339 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -8.997 -10.465 2.230 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -9.999 -9.007 2.034 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -10.612 -10.587 1.491 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -7.941 -11.527 0.265 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -9.512 -11.691 -0.555 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -8.173 -10.840 -1.360 1.00 0.00 H new ATOM 659 N ILE A 42 -9.864 -6.662 -0.205 1.00 0.00 N ATOM 660 CA ILE A 42 -10.224 -5.382 0.391 1.00 0.00 C ATOM 661 C ILE A 42 -9.787 -4.220 -0.495 1.00 0.00 C ATOM 662 O ILE A 42 -9.157 -4.421 -1.533 1.00 0.00 O ATOM 663 CB ILE A 42 -9.594 -5.213 1.787 1.00 0.00 C ATOM 664 CG1 ILE A 42 -8.071 -5.330 1.700 1.00 0.00 C ATOM 665 CG2 ILE A 42 -10.156 -6.248 2.750 1.00 0.00 C ATOM 666 CD1 ILE A 42 -7.349 -4.693 2.866 1.00 0.00 C ATOM 0 H ILE A 42 -9.006 -6.644 -0.757 1.00 0.00 H new ATOM 0 HA ILE A 42 -11.310 -5.374 0.488 1.00 0.00 H new ATOM 0 HB ILE A 42 -9.843 -4.221 2.165 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -7.798 -6.384 1.646 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -7.731 -4.865 0.775 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -9.701 -6.116 3.732 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -11.236 -6.122 2.830 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -9.934 -7.249 2.379 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -6.273 -4.814 2.738 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -7.592 -3.631 2.909 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -7.660 -5.174 3.793 1.00 0.00 H new ATOM 678 N SER A 43 -10.125 -3.004 -0.077 1.00 0.00 N ATOM 679 CA SER A 43 -9.769 -1.810 -0.833 1.00 0.00 C ATOM 680 C SER A 43 -8.523 -1.149 -0.251 1.00 0.00 C ATOM 681 O SER A 43 -8.293 -1.188 0.957 1.00 0.00 O ATOM 682 CB SER A 43 -10.933 -0.817 -0.836 1.00 0.00 C ATOM 683 OG SER A 43 -11.194 -0.334 0.470 1.00 0.00 O ATOM 0 H SER A 43 -10.645 -2.820 0.781 1.00 0.00 H new ATOM 0 HA SER A 43 -9.554 -2.110 -1.859 1.00 0.00 H new ATOM 0 HB2 SER A 43 -10.701 0.018 -1.496 1.00 0.00 H new ATOM 0 HB3 SER A 43 -11.826 -1.299 -1.234 1.00 0.00 H new ATOM 0 HG SER A 43 -11.941 0.300 0.441 1.00 0.00 H new ATOM 689 N ALA A 44 -7.723 -0.541 -1.121 1.00 0.00 N ATOM 690 CA ALA A 44 -6.501 0.130 -0.694 1.00 0.00 C ATOM 691 C ALA A 44 -6.760 1.027 0.512 1.00 0.00 C ATOM 692 O ALA A 44 -5.969 1.059 1.453 1.00 0.00 O ATOM 693 CB ALA A 44 -5.916 0.941 -1.841 1.00 0.00 C ATOM 0 H ALA A 44 -7.899 -0.499 -2.125 1.00 0.00 H new ATOM 0 HA ALA A 44 -5.781 -0.633 -0.399 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -5.004 1.437 -1.508 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -5.685 0.278 -2.675 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -6.639 1.690 -2.163 1.00 0.00 H new ATOM 699 N GLU A 45 -7.872 1.754 0.474 1.00 0.00 N ATOM 700 CA GLU A 45 -8.233 2.653 1.565 1.00 0.00 C ATOM 701 C GLU A 45 -8.289 1.903 2.892 1.00 0.00 C ATOM 702 O GLU A 45 -7.907 2.435 3.934 1.00 0.00 O ATOM 703 CB GLU A 45 -9.584 3.315 1.283 1.00 0.00 C ATOM 704 CG GLU A 45 -9.477 4.599 0.478 1.00 0.00 C ATOM 705 CD GLU A 45 -8.362 5.503 0.967 1.00 0.00 C ATOM 706 OE1 GLU A 45 -8.513 6.094 2.057 1.00 0.00 O ATOM 707 OE2 GLU A 45 -7.340 5.619 0.260 1.00 0.00 O ATOM 0 H GLU A 45 -8.538 1.739 -0.299 1.00 0.00 H new ATOM 0 HA GLU A 45 -7.466 3.424 1.636 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -10.219 2.611 0.745 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -10.078 3.530 2.230 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -9.307 4.353 -0.570 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -10.424 5.136 0.530 1.00 0.00 H new ATOM 714 N GLU A 46 -8.767 0.663 2.845 1.00 0.00 N ATOM 715 CA GLU A 46 -8.874 -0.159 4.045 1.00 0.00 C ATOM 716 C GLU A 46 -7.493 -0.481 4.609 1.00 0.00 C ATOM 717 O GLU A 46 -7.258 -0.360 5.811 1.00 0.00 O ATOM 718 CB GLU A 46 -9.625 -1.456 3.735 1.00 0.00 C ATOM 719 CG GLU A 46 -10.116 -2.186 4.974 1.00 0.00 C ATOM 720 CD GLU A 46 -11.084 -1.356 5.794 1.00 0.00 C ATOM 721 OE1 GLU A 46 -12.278 -1.303 5.429 1.00 0.00 O ATOM 722 OE2 GLU A 46 -10.650 -0.759 6.801 1.00 0.00 O ATOM 0 H GLU A 46 -9.086 0.206 1.990 1.00 0.00 H new ATOM 0 HA GLU A 46 -9.430 0.406 4.793 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -10.478 -1.228 3.096 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -8.970 -2.119 3.169 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -10.602 -3.115 4.675 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -9.261 -2.458 5.593 1.00 0.00 H new ATOM 729 N PHE A 47 -6.583 -0.891 3.732 1.00 0.00 N ATOM 730 CA PHE A 47 -5.226 -1.232 4.141 1.00 0.00 C ATOM 731 C PHE A 47 -4.569 -0.064 4.871 1.00 0.00 C ATOM 732 O PHE A 47 -4.269 -0.152 6.062 1.00 0.00 O ATOM 733 CB PHE A 47 -4.386 -1.624 2.924 1.00 0.00 C ATOM 734 CG PHE A 47 -3.020 -2.139 3.278 1.00 0.00 C ATOM 735 CD1 PHE A 47 -1.981 -1.261 3.538 1.00 0.00 C ATOM 736 CD2 PHE A 47 -2.777 -3.501 3.351 1.00 0.00 C ATOM 737 CE1 PHE A 47 -0.723 -1.733 3.864 1.00 0.00 C ATOM 738 CE2 PHE A 47 -1.521 -3.979 3.677 1.00 0.00 C ATOM 739 CZ PHE A 47 -0.493 -3.093 3.934 1.00 0.00 C ATOM 0 H PHE A 47 -6.761 -0.995 2.733 1.00 0.00 H new ATOM 0 HA PHE A 47 -5.282 -2.080 4.823 1.00 0.00 H new ATOM 0 HB2 PHE A 47 -4.918 -2.388 2.357 1.00 0.00 H new ATOM 0 HB3 PHE A 47 -4.281 -0.758 2.271 1.00 0.00 H new ATOM 0 HD1 PHE A 47 -2.155 -0.196 3.486 1.00 0.00 H new ATOM 0 HD2 PHE A 47 -3.578 -4.198 3.151 1.00 0.00 H new ATOM 0 HE1 PHE A 47 0.080 -1.038 4.064 1.00 0.00 H new ATOM 0 HE2 PHE A 47 -1.344 -5.043 3.731 1.00 0.00 H new ATOM 0 HZ PHE A 47 0.489 -3.463 4.189 1.00 0.00 H new ATOM 749 N TRP A 48 -4.347 1.028 4.148 1.00 0.00 N ATOM 750 CA TRP A 48 -3.725 2.214 4.726 1.00 0.00 C ATOM 751 C TRP A 48 -4.516 2.711 5.931 1.00 0.00 C ATOM 752 O TRP A 48 -3.938 3.127 6.935 1.00 0.00 O ATOM 753 CB TRP A 48 -3.620 3.322 3.677 1.00 0.00 C ATOM 754 CG TRP A 48 -2.580 3.053 2.631 1.00 0.00 C ATOM 755 CD1 TRP A 48 -2.763 3.040 1.278 1.00 0.00 C ATOM 756 CD2 TRP A 48 -1.197 2.757 2.854 1.00 0.00 C ATOM 757 NE1 TRP A 48 -1.578 2.754 0.646 1.00 0.00 N ATOM 758 CE2 TRP A 48 -0.601 2.577 1.590 1.00 0.00 C ATOM 759 CE3 TRP A 48 -0.404 2.629 3.997 1.00 0.00 C ATOM 760 CZ2 TRP A 48 0.749 2.274 1.441 1.00 0.00 C ATOM 761 CZ3 TRP A 48 0.936 2.328 3.847 1.00 0.00 C ATOM 762 CH2 TRP A 48 1.502 2.154 2.577 1.00 0.00 C ATOM 0 H TRP A 48 -4.588 1.117 3.161 1.00 0.00 H new ATOM 0 HA TRP A 48 -2.723 1.943 5.059 1.00 0.00 H new ATOM 0 HB2 TRP A 48 -4.588 3.447 3.193 1.00 0.00 H new ATOM 0 HB3 TRP A 48 -3.389 4.264 4.175 1.00 0.00 H new ATOM 0 HD1 TRP A 48 -3.702 3.227 0.778 1.00 0.00 H new ATOM 0 HE1 TRP A 48 -1.446 2.685 -0.363 1.00 0.00 H new ATOM 0 HE3 TRP A 48 -0.831 2.763 4.980 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 1.187 2.138 0.463 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 1.558 2.225 4.724 1.00 0.00 H new ATOM 0 HH2 TRP A 48 2.553 1.921 2.493 1.00 0.00 H new ATOM 773 N ALA A 49 -5.839 2.664 5.825 1.00 0.00 N ATOM 774 CA ALA A 49 -6.709 3.108 6.908 1.00 0.00 C ATOM 775 C ALA A 49 -6.115 2.756 8.268 1.00 0.00 C ATOM 776 O ALA A 49 -6.149 3.562 9.197 1.00 0.00 O ATOM 777 CB ALA A 49 -8.092 2.493 6.759 1.00 0.00 C ATOM 0 H ALA A 49 -6.333 2.323 5.000 1.00 0.00 H new ATOM 0 HA ALA A 49 -6.798 4.193 6.849 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -8.731 2.833 7.574 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -8.525 2.798 5.807 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -8.012 1.406 6.790 1.00 0.00 H new