USER MOD reduce.3.24.130724 H: found=0, std=0, add=258, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 259 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 19 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.018) USER MOD Single : A 20 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 MET CE :methyl 170:sc= -1.86 (180deg=-2.17) USER MOD Single : A 24 GLN : amide:sc= 0 K(o=0,f=-1.7) USER MOD Single : A 31 GLN : amide:sc= -0.204 X(o=-0.2,f=-0.094) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ 161:sc= 0.011 (180deg=0) USER MOD Single : A 39 SER OG : rot 155:sc= 1.1 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 3.398 7.623 1.425 1.00 0.00 N ATOM 265 CA LYS A 19 2.960 6.233 1.413 1.00 0.00 C ATOM 266 C LYS A 19 3.830 5.397 0.479 1.00 0.00 C ATOM 267 O LYS A 19 4.355 4.356 0.871 1.00 0.00 O ATOM 268 CB LYS A 19 1.495 6.142 0.980 1.00 0.00 C ATOM 269 CG LYS A 19 0.532 6.802 1.951 1.00 0.00 C ATOM 270 CD LYS A 19 -0.914 6.591 1.534 1.00 0.00 C ATOM 271 CE LYS A 19 -1.796 7.749 1.974 1.00 0.00 C ATOM 272 NZ LYS A 19 -1.831 7.887 3.457 1.00 0.00 N ATOM 0 HA LYS A 19 3.059 5.838 2.424 1.00 0.00 H new ATOM 0 HB2 LYS A 19 1.385 6.606 0.000 1.00 0.00 H new ATOM 0 HB3 LYS A 19 1.222 5.093 0.868 1.00 0.00 H new ATOM 0 HG2 LYS A 19 0.686 6.395 2.950 1.00 0.00 H new ATOM 0 HG3 LYS A 19 0.744 7.870 2.005 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -0.969 6.482 0.451 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -1.287 5.663 1.968 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -1.428 8.675 1.532 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -2.808 7.597 1.599 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -2.469 8.665 3.718 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -2.174 7.001 3.880 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -0.874 8.091 3.809 1.00 0.00 H new ATOM 286 N ASN A 20 3.978 5.861 -0.758 1.00 0.00 N ATOM 287 CA ASN A 20 4.785 5.156 -1.747 1.00 0.00 C ATOM 288 C ASN A 20 6.181 4.866 -1.203 1.00 0.00 C ATOM 289 O ASN A 20 6.682 3.747 -1.315 1.00 0.00 O ATOM 290 CB ASN A 20 4.887 5.978 -3.033 1.00 0.00 C ATOM 291 CG ASN A 20 3.763 5.673 -4.005 1.00 0.00 C ATOM 292 OD1 ASN A 20 3.769 4.639 -4.673 1.00 0.00 O ATOM 293 ND2 ASN A 20 2.792 6.575 -4.088 1.00 0.00 N ATOM 0 H ASN A 20 3.550 6.722 -1.099 1.00 0.00 H new ATOM 0 HA ASN A 20 4.296 4.207 -1.969 1.00 0.00 H new ATOM 0 HB2 ASN A 20 4.871 7.039 -2.785 1.00 0.00 H new ATOM 0 HB3 ASN A 20 5.844 5.777 -3.514 1.00 0.00 H new ATOM 0 HD21 ASN A 20 2.010 6.425 -4.725 1.00 0.00 H new ATOM 0 HD22 ASN A 20 2.829 7.418 -3.515 1.00 0.00 H new ATOM 300 N ARG A 21 6.804 5.882 -0.615 1.00 0.00 N ATOM 301 CA ARG A 21 8.142 5.737 -0.055 1.00 0.00 C ATOM 302 C ARG A 21 8.183 4.607 0.970 1.00 0.00 C ATOM 303 O ARG A 21 9.118 3.807 0.989 1.00 0.00 O ATOM 304 CB ARG A 21 8.590 7.047 0.597 1.00 0.00 C ATOM 305 CG ARG A 21 10.078 7.097 0.903 1.00 0.00 C ATOM 306 CD ARG A 21 10.870 7.650 -0.271 1.00 0.00 C ATOM 307 NE ARG A 21 11.200 6.613 -1.245 1.00 0.00 N ATOM 308 CZ ARG A 21 12.136 6.751 -2.178 1.00 0.00 C ATOM 309 NH1 ARG A 21 12.831 7.877 -2.262 1.00 0.00 N ATOM 310 NH2 ARG A 21 12.379 5.762 -3.028 1.00 0.00 N ATOM 0 H ARG A 21 6.403 6.815 -0.514 1.00 0.00 H new ATOM 0 HA ARG A 21 8.824 5.492 -0.869 1.00 0.00 H new ATOM 0 HB2 ARG A 21 8.335 7.877 -0.062 1.00 0.00 H new ATOM 0 HB3 ARG A 21 8.032 7.192 1.522 1.00 0.00 H new ATOM 0 HG2 ARG A 21 10.249 7.717 1.783 1.00 0.00 H new ATOM 0 HG3 ARG A 21 10.435 6.096 1.145 1.00 0.00 H new ATOM 0 HD2 ARG A 21 10.294 8.436 -0.759 1.00 0.00 H new ATOM 0 HD3 ARG A 21 11.788 8.109 0.095 1.00 0.00 H new ATOM 0 HE ARG A 21 10.683 5.734 -1.207 1.00 0.00 H new ATOM 0 HH11 ARG A 21 12.648 8.639 -1.610 1.00 0.00 H new ATOM 0 HH12 ARG A 21 13.549 7.981 -2.979 1.00 0.00 H new ATOM 0 HH21 ARG A 21 11.847 4.894 -2.966 1.00 0.00 H new ATOM 0 HH22 ARG A 21 13.098 5.870 -3.744 1.00 0.00 H new ATOM 324 N MET A 22 7.163 4.549 1.820 1.00 0.00 N ATOM 325 CA MET A 22 7.083 3.517 2.847 1.00 0.00 C ATOM 326 C MET A 22 7.026 2.128 2.218 1.00 0.00 C ATOM 327 O MET A 22 7.577 1.168 2.758 1.00 0.00 O ATOM 328 CB MET A 22 5.854 3.740 3.730 1.00 0.00 C ATOM 329 CG MET A 22 6.092 4.723 4.865 1.00 0.00 C ATOM 330 SD MET A 22 4.828 4.623 6.147 1.00 0.00 S ATOM 331 CE MET A 22 3.348 4.938 5.189 1.00 0.00 C ATOM 0 H MET A 22 6.381 5.204 1.818 1.00 0.00 H new ATOM 0 HA MET A 22 7.980 3.582 3.463 1.00 0.00 H new ATOM 0 HB2 MET A 22 5.033 4.103 3.111 1.00 0.00 H new ATOM 0 HB3 MET A 22 5.539 2.784 4.148 1.00 0.00 H new ATOM 0 HG2 MET A 22 7.069 4.531 5.308 1.00 0.00 H new ATOM 0 HG3 MET A 22 6.118 5.736 4.464 1.00 0.00 H new ATOM 0 HE1 MET A 22 2.469 4.736 5.801 1.00 0.00 H new ATOM 0 HE2 MET A 22 3.336 5.980 4.870 1.00 0.00 H new ATOM 0 HE3 MET A 22 3.337 4.290 4.313 1.00 0.00 H new ATOM 341 N LEU A 23 6.356 2.028 1.075 1.00 0.00 N ATOM 342 CA LEU A 23 6.226 0.756 0.373 1.00 0.00 C ATOM 343 C LEU A 23 7.573 0.300 -0.181 1.00 0.00 C ATOM 344 O LEU A 23 7.904 -0.884 -0.134 1.00 0.00 O ATOM 345 CB LEU A 23 5.210 0.879 -0.763 1.00 0.00 C ATOM 346 CG LEU A 23 3.738 0.788 -0.360 1.00 0.00 C ATOM 347 CD1 LEU A 23 2.841 1.206 -1.515 1.00 0.00 C ATOM 348 CD2 LEU A 23 3.397 -0.622 0.100 1.00 0.00 C ATOM 0 H LEU A 23 5.894 2.813 0.615 1.00 0.00 H new ATOM 0 HA LEU A 23 5.875 0.010 1.086 1.00 0.00 H new ATOM 0 HB2 LEU A 23 5.370 1.833 -1.265 1.00 0.00 H new ATOM 0 HB3 LEU A 23 5.415 0.096 -1.493 1.00 0.00 H new ATOM 0 HG LEU A 23 3.566 1.471 0.472 1.00 0.00 H new ATOM 0 HD11 LEU A 23 1.797 1.135 -1.209 1.00 0.00 H new ATOM 0 HD12 LEU A 23 3.067 2.234 -1.798 1.00 0.00 H new ATOM 0 HD13 LEU A 23 3.015 0.549 -2.367 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.345 -0.668 0.383 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.586 -1.325 -0.711 1.00 0.00 H new ATOM 0 HD23 LEU A 23 4.015 -0.884 0.958 1.00 0.00 H new ATOM 360 N GLN A 24 8.344 1.249 -0.702 1.00 0.00 N ATOM 361 CA GLN A 24 9.654 0.944 -1.264 1.00 0.00 C ATOM 362 C GLN A 24 10.642 0.563 -0.165 1.00 0.00 C ATOM 363 O GLN A 24 11.286 -0.483 -0.234 1.00 0.00 O ATOM 364 CB GLN A 24 10.187 2.143 -2.050 1.00 0.00 C ATOM 365 CG GLN A 24 9.451 2.388 -3.358 1.00 0.00 C ATOM 366 CD GLN A 24 10.006 1.565 -4.503 1.00 0.00 C ATOM 367 OE1 GLN A 24 10.534 0.472 -4.298 1.00 0.00 O ATOM 368 NE2 GLN A 24 9.888 2.086 -5.719 1.00 0.00 N ATOM 0 H GLN A 24 8.084 2.234 -0.747 1.00 0.00 H new ATOM 0 HA GLN A 24 9.543 0.096 -1.939 1.00 0.00 H new ATOM 0 HB2 GLN A 24 10.114 3.036 -1.429 1.00 0.00 H new ATOM 0 HB3 GLN A 24 11.245 1.987 -2.261 1.00 0.00 H new ATOM 0 HG2 GLN A 24 8.395 2.153 -3.226 1.00 0.00 H new ATOM 0 HG3 GLN A 24 9.513 3.446 -3.613 1.00 0.00 H new ATOM 0 HE21 GLN A 24 9.443 2.995 -5.843 1.00 0.00 H new ATOM 0 HE22 GLN A 24 10.242 1.577 -6.529 1.00 0.00 H new ATOM 377 N GLU A 25 10.754 1.419 0.846 1.00 0.00 N ATOM 378 CA GLU A 25 11.664 1.171 1.958 1.00 0.00 C ATOM 379 C GLU A 25 11.317 -0.137 2.663 1.00 0.00 C ATOM 380 O GLU A 25 12.201 -0.917 3.017 1.00 0.00 O ATOM 381 CB GLU A 25 11.615 2.330 2.955 1.00 0.00 C ATOM 382 CG GLU A 25 10.284 2.454 3.678 1.00 0.00 C ATOM 383 CD GLU A 25 10.142 3.771 4.417 1.00 0.00 C ATOM 384 OE1 GLU A 25 10.255 4.831 3.765 1.00 0.00 O ATOM 385 OE2 GLU A 25 9.918 3.742 5.645 1.00 0.00 O ATOM 0 H GLU A 25 10.227 2.289 0.918 1.00 0.00 H new ATOM 0 HA GLU A 25 12.674 1.090 1.556 1.00 0.00 H new ATOM 0 HB2 GLU A 25 12.408 2.199 3.691 1.00 0.00 H new ATOM 0 HB3 GLU A 25 11.821 3.261 2.427 1.00 0.00 H new ATOM 0 HG2 GLU A 25 9.473 2.357 2.957 1.00 0.00 H new ATOM 0 HG3 GLU A 25 10.181 1.632 4.386 1.00 0.00 H new ATOM 392 N ASP A 26 10.025 -0.368 2.866 1.00 0.00 N ATOM 393 CA ASP A 26 9.560 -1.581 3.528 1.00 0.00 C ATOM 394 C ASP A 26 8.986 -2.568 2.516 1.00 0.00 C ATOM 395 O ASP A 26 7.971 -2.311 1.869 1.00 0.00 O ATOM 396 CB ASP A 26 8.504 -1.239 4.581 1.00 0.00 C ATOM 397 CG ASP A 26 8.504 -2.216 5.740 1.00 0.00 C ATOM 398 OD1 ASP A 26 9.538 -2.311 6.435 1.00 0.00 O ATOM 399 OD2 ASP A 26 7.472 -2.886 5.953 1.00 0.00 O ATOM 0 H ASP A 26 9.281 0.269 2.582 1.00 0.00 H new ATOM 0 HA ASP A 26 10.414 -2.048 4.018 1.00 0.00 H new ATOM 0 HB2 ASP A 26 8.684 -0.232 4.958 1.00 0.00 H new ATOM 0 HB3 ASP A 26 7.519 -1.233 4.115 1.00 0.00 H new ATOM 404 N PRO A 27 9.651 -3.723 2.374 1.00 0.00 N ATOM 405 CA PRO A 27 9.227 -4.772 1.442 1.00 0.00 C ATOM 406 C PRO A 27 7.938 -5.455 1.886 1.00 0.00 C ATOM 407 O PRO A 27 7.028 -5.669 1.084 1.00 0.00 O ATOM 408 CB PRO A 27 10.393 -5.763 1.467 1.00 0.00 C ATOM 409 CG PRO A 27 11.037 -5.556 2.794 1.00 0.00 C ATOM 410 CD PRO A 27 10.869 -4.096 3.113 1.00 0.00 C ATOM 0 HA PRO A 27 9.011 -4.373 0.451 1.00 0.00 H new ATOM 0 HB2 PRO A 27 10.043 -6.789 1.352 1.00 0.00 H new ATOM 0 HB3 PRO A 27 11.093 -5.572 0.653 1.00 0.00 H new ATOM 0 HG2 PRO A 27 10.568 -6.178 3.556 1.00 0.00 H new ATOM 0 HG3 PRO A 27 12.092 -5.830 2.763 1.00 0.00 H new ATOM 0 HD2 PRO A 27 10.756 -3.929 4.184 1.00 0.00 H new ATOM 0 HD3 PRO A 27 11.730 -3.512 2.789 1.00 0.00 H new ATOM 418 N VAL A 28 7.865 -5.795 3.169 1.00 0.00 N ATOM 419 CA VAL A 28 6.687 -6.453 3.720 1.00 0.00 C ATOM 420 C VAL A 28 5.417 -5.678 3.384 1.00 0.00 C ATOM 421 O VAL A 28 4.480 -6.224 2.801 1.00 0.00 O ATOM 422 CB VAL A 28 6.792 -6.605 5.249 1.00 0.00 C ATOM 423 CG1 VAL A 28 5.548 -7.281 5.806 1.00 0.00 C ATOM 424 CG2 VAL A 28 8.044 -7.385 5.622 1.00 0.00 C ATOM 0 H VAL A 28 8.608 -5.625 3.846 1.00 0.00 H new ATOM 0 HA VAL A 28 6.637 -7.443 3.266 1.00 0.00 H new ATOM 0 HB VAL A 28 6.865 -5.611 5.691 1.00 0.00 H new ATOM 0 HG11 VAL A 28 5.641 -7.380 6.888 1.00 0.00 H new ATOM 0 HG12 VAL A 28 4.670 -6.679 5.570 1.00 0.00 H new ATOM 0 HG13 VAL A 28 5.440 -8.270 5.360 1.00 0.00 H new ATOM 0 HG21 VAL A 28 8.102 -7.483 6.706 1.00 0.00 H new ATOM 0 HG22 VAL A 28 8.004 -8.376 5.170 1.00 0.00 H new ATOM 0 HG23 VAL A 28 8.924 -6.856 5.258 1.00 0.00 H new ATOM 434 N LEU A 29 5.394 -4.403 3.755 1.00 0.00 N ATOM 435 CA LEU A 29 4.239 -3.551 3.492 1.00 0.00 C ATOM 436 C LEU A 29 3.676 -3.811 2.099 1.00 0.00 C ATOM 437 O LEU A 29 2.466 -3.954 1.923 1.00 0.00 O ATOM 438 CB LEU A 29 4.625 -2.077 3.633 1.00 0.00 C ATOM 439 CG LEU A 29 3.466 -1.087 3.743 1.00 0.00 C ATOM 440 CD1 LEU A 29 2.726 -1.275 5.058 1.00 0.00 C ATOM 441 CD2 LEU A 29 3.971 0.343 3.613 1.00 0.00 C ATOM 0 H LEU A 29 6.161 -3.936 4.239 1.00 0.00 H new ATOM 0 HA LEU A 29 3.468 -3.790 4.225 1.00 0.00 H new ATOM 0 HB2 LEU A 29 5.253 -1.970 4.517 1.00 0.00 H new ATOM 0 HB3 LEU A 29 5.234 -1.798 2.773 1.00 0.00 H new ATOM 0 HG LEU A 29 2.770 -1.281 2.927 1.00 0.00 H new ATOM 0 HD11 LEU A 29 1.904 -0.561 5.118 1.00 0.00 H new ATOM 0 HD12 LEU A 29 2.330 -2.289 5.111 1.00 0.00 H new ATOM 0 HD13 LEU A 29 3.412 -1.109 5.889 1.00 0.00 H new ATOM 0 HD21 LEU A 29 3.132 1.034 3.694 1.00 0.00 H new ATOM 0 HD22 LEU A 29 4.689 0.549 4.407 1.00 0.00 H new ATOM 0 HD23 LEU A 29 4.455 0.471 2.645 1.00 0.00 H new ATOM 453 N PHE A 30 4.563 -3.872 1.110 1.00 0.00 N ATOM 454 CA PHE A 30 4.155 -4.116 -0.268 1.00 0.00 C ATOM 455 C PHE A 30 3.484 -5.479 -0.404 1.00 0.00 C ATOM 456 O PHE A 30 2.438 -5.607 -1.040 1.00 0.00 O ATOM 457 CB PHE A 30 5.364 -4.035 -1.202 1.00 0.00 C ATOM 458 CG PHE A 30 4.996 -3.830 -2.644 1.00 0.00 C ATOM 459 CD1 PHE A 30 4.075 -2.861 -3.006 1.00 0.00 C ATOM 460 CD2 PHE A 30 5.570 -4.608 -3.636 1.00 0.00 C ATOM 461 CE1 PHE A 30 3.734 -2.670 -4.332 1.00 0.00 C ATOM 462 CE2 PHE A 30 5.234 -4.421 -4.964 1.00 0.00 C ATOM 463 CZ PHE A 30 4.313 -3.452 -5.312 1.00 0.00 C ATOM 0 H PHE A 30 5.568 -3.756 1.238 1.00 0.00 H new ATOM 0 HA PHE A 30 3.435 -3.347 -0.549 1.00 0.00 H new ATOM 0 HB2 PHE A 30 6.008 -3.216 -0.880 1.00 0.00 H new ATOM 0 HB3 PHE A 30 5.945 -4.952 -1.111 1.00 0.00 H new ATOM 0 HD1 PHE A 30 3.618 -2.248 -2.244 1.00 0.00 H new ATOM 0 HD2 PHE A 30 6.288 -5.369 -3.369 1.00 0.00 H new ATOM 0 HE1 PHE A 30 3.015 -1.910 -4.601 1.00 0.00 H new ATOM 0 HE2 PHE A 30 5.691 -5.032 -5.728 1.00 0.00 H new ATOM 0 HZ PHE A 30 4.046 -3.306 -6.348 1.00 0.00 H new ATOM 473 N GLN A 31 4.094 -6.495 0.199 1.00 0.00 N ATOM 474 CA GLN A 31 3.556 -7.849 0.145 1.00 0.00 C ATOM 475 C GLN A 31 2.114 -7.883 0.641 1.00 0.00 C ATOM 476 O GLN A 31 1.211 -8.321 -0.073 1.00 0.00 O ATOM 477 CB GLN A 31 4.418 -8.797 0.981 1.00 0.00 C ATOM 478 CG GLN A 31 3.976 -10.249 0.904 1.00 0.00 C ATOM 479 CD GLN A 31 3.962 -10.780 -0.515 1.00 0.00 C ATOM 480 OE1 GLN A 31 5.012 -10.950 -1.137 1.00 0.00 O ATOM 481 NE2 GLN A 31 2.771 -11.048 -1.037 1.00 0.00 N ATOM 0 H GLN A 31 4.960 -6.406 0.730 1.00 0.00 H new ATOM 0 HA GLN A 31 3.571 -8.177 -0.894 1.00 0.00 H new ATOM 0 HB2 GLN A 31 5.453 -8.723 0.647 1.00 0.00 H new ATOM 0 HB3 GLN A 31 4.395 -8.474 2.022 1.00 0.00 H new ATOM 0 HG2 GLN A 31 4.644 -10.861 1.510 1.00 0.00 H new ATOM 0 HG3 GLN A 31 2.979 -10.345 1.333 1.00 0.00 H new ATOM 0 HE21 GLN A 31 1.926 -10.893 -0.487 1.00 0.00 H new ATOM 0 HE22 GLN A 31 2.701 -11.409 -1.988 1.00 0.00 H new ATOM 490 N LEU A 32 1.905 -7.418 1.868 1.00 0.00 N ATOM 491 CA LEU A 32 0.572 -7.395 2.460 1.00 0.00 C ATOM 492 C LEU A 32 -0.393 -6.586 1.598 1.00 0.00 C ATOM 493 O LEU A 32 -1.436 -7.088 1.179 1.00 0.00 O ATOM 494 CB LEU A 32 0.630 -6.806 3.871 1.00 0.00 C ATOM 495 CG LEU A 32 1.121 -7.748 4.971 1.00 0.00 C ATOM 496 CD1 LEU A 32 1.401 -6.974 6.250 1.00 0.00 C ATOM 497 CD2 LEU A 32 0.104 -8.850 5.224 1.00 0.00 C ATOM 0 H LEU A 32 2.641 -7.052 2.472 1.00 0.00 H new ATOM 0 HA LEU A 32 0.208 -8.421 2.515 1.00 0.00 H new ATOM 0 HB2 LEU A 32 1.281 -5.932 3.852 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -0.367 -6.456 4.138 1.00 0.00 H new ATOM 0 HG LEU A 32 2.051 -8.210 4.639 1.00 0.00 H new ATOM 0 HD11 LEU A 32 1.749 -7.660 7.022 1.00 0.00 H new ATOM 0 HD12 LEU A 32 2.167 -6.222 6.060 1.00 0.00 H new ATOM 0 HD13 LEU A 32 0.487 -6.484 6.586 1.00 0.00 H new ATOM 0 HD21 LEU A 32 0.471 -9.510 6.010 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -0.842 -8.407 5.535 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -0.046 -9.423 4.309 1.00 0.00 H new ATOM 509 N TYR A 33 -0.037 -5.334 1.337 1.00 0.00 N ATOM 510 CA TYR A 33 -0.871 -4.455 0.526 1.00 0.00 C ATOM 511 C TYR A 33 -1.353 -5.171 -0.733 1.00 0.00 C ATOM 512 O TYR A 33 -2.471 -4.951 -1.197 1.00 0.00 O ATOM 513 CB TYR A 33 -0.097 -3.193 0.143 1.00 0.00 C ATOM 514 CG TYR A 33 -0.797 -2.345 -0.895 1.00 0.00 C ATOM 515 CD1 TYR A 33 -0.811 -2.721 -2.233 1.00 0.00 C ATOM 516 CD2 TYR A 33 -1.445 -1.168 -0.539 1.00 0.00 C ATOM 517 CE1 TYR A 33 -1.449 -1.949 -3.185 1.00 0.00 C ATOM 518 CE2 TYR A 33 -2.086 -0.391 -1.484 1.00 0.00 C ATOM 519 CZ TYR A 33 -2.084 -0.786 -2.806 1.00 0.00 C ATOM 520 OH TYR A 33 -2.722 -0.015 -3.751 1.00 0.00 O ATOM 0 H TYR A 33 0.824 -4.904 1.675 1.00 0.00 H new ATOM 0 HA TYR A 33 -1.741 -4.173 1.119 1.00 0.00 H new ATOM 0 HB2 TYR A 33 0.069 -2.593 1.038 1.00 0.00 H new ATOM 0 HB3 TYR A 33 0.884 -3.480 -0.236 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -0.315 -3.632 -2.534 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -1.447 -0.856 0.495 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -1.450 -2.255 -4.221 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -2.586 0.520 -1.190 1.00 0.00 H new ATOM 0 HH TYR A 33 -3.120 0.770 -3.319 1.00 0.00 H new ATOM 530 N LYS A 34 -0.499 -6.030 -1.280 1.00 0.00 N ATOM 531 CA LYS A 34 -0.835 -6.782 -2.483 1.00 0.00 C ATOM 532 C LYS A 34 -1.717 -7.980 -2.148 1.00 0.00 C ATOM 533 O LYS A 34 -2.868 -8.056 -2.579 1.00 0.00 O ATOM 534 CB LYS A 34 0.439 -7.253 -3.187 1.00 0.00 C ATOM 535 CG LYS A 34 1.233 -6.128 -3.826 1.00 0.00 C ATOM 536 CD LYS A 34 2.655 -6.560 -4.146 1.00 0.00 C ATOM 537 CE LYS A 34 2.703 -7.448 -5.380 1.00 0.00 C ATOM 538 NZ LYS A 34 2.857 -6.652 -6.630 1.00 0.00 N ATOM 0 H LYS A 34 0.431 -6.223 -0.909 1.00 0.00 H new ATOM 0 HA LYS A 34 -1.389 -6.122 -3.151 1.00 0.00 H new ATOM 0 HB2 LYS A 34 1.073 -7.769 -2.466 1.00 0.00 H new ATOM 0 HB3 LYS A 34 0.172 -7.979 -3.955 1.00 0.00 H new ATOM 0 HG2 LYS A 34 0.736 -5.804 -4.740 1.00 0.00 H new ATOM 0 HG3 LYS A 34 1.255 -5.270 -3.154 1.00 0.00 H new ATOM 0 HD2 LYS A 34 3.277 -5.679 -4.306 1.00 0.00 H new ATOM 0 HD3 LYS A 34 3.074 -7.096 -3.294 1.00 0.00 H new ATOM 0 HE2 LYS A 34 3.533 -8.149 -5.291 1.00 0.00 H new ATOM 0 HE3 LYS A 34 1.790 -8.041 -5.437 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 3.203 -7.268 -7.393 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 1.937 -6.249 -6.901 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 3.538 -5.883 -6.470 1.00 0.00 H new ATOM 552 N ASP A 35 -1.171 -8.913 -1.376 1.00 0.00 N ATOM 553 CA ASP A 35 -1.909 -10.107 -0.980 1.00 0.00 C ATOM 554 C ASP A 35 -3.301 -9.742 -0.473 1.00 0.00 C ATOM 555 O ASP A 35 -4.202 -10.581 -0.442 1.00 0.00 O ATOM 556 CB ASP A 35 -1.143 -10.871 0.100 1.00 0.00 C ATOM 557 CG ASP A 35 -1.467 -12.352 0.102 1.00 0.00 C ATOM 558 OD1 ASP A 35 -2.452 -12.743 0.761 1.00 0.00 O ATOM 559 OD2 ASP A 35 -0.735 -13.121 -0.557 1.00 0.00 O ATOM 0 H ASP A 35 -0.219 -8.866 -1.012 1.00 0.00 H new ATOM 0 HA ASP A 35 -2.017 -10.745 -1.857 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -0.072 -10.737 -0.054 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -1.380 -10.449 1.077 1.00 0.00 H new ATOM 564 N LEU A 36 -3.469 -8.486 -0.075 1.00 0.00 N ATOM 565 CA LEU A 36 -4.751 -8.009 0.433 1.00 0.00 C ATOM 566 C LEU A 36 -5.521 -7.260 -0.650 1.00 0.00 C ATOM 567 O LEU A 36 -6.668 -7.589 -0.952 1.00 0.00 O ATOM 568 CB LEU A 36 -4.537 -7.100 1.644 1.00 0.00 C ATOM 569 CG LEU A 36 -3.954 -7.769 2.890 1.00 0.00 C ATOM 570 CD1 LEU A 36 -3.513 -6.722 3.901 1.00 0.00 C ATOM 571 CD2 LEU A 36 -4.969 -8.718 3.510 1.00 0.00 C ATOM 0 H LEU A 36 -2.734 -7.779 -0.094 1.00 0.00 H new ATOM 0 HA LEU A 36 -5.338 -8.876 0.737 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -3.875 -6.286 1.350 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -5.494 -6.652 1.911 1.00 0.00 H new ATOM 0 HG LEU A 36 -3.080 -8.348 2.593 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -3.101 -7.216 4.781 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -2.752 -6.083 3.454 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -4.370 -6.115 4.194 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -4.537 -9.185 4.395 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -5.862 -8.161 3.793 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -5.236 -9.489 2.787 1.00 0.00 H new ATOM 583 N VAL A 37 -4.881 -6.251 -1.232 1.00 0.00 N ATOM 584 CA VAL A 37 -5.504 -5.456 -2.284 1.00 0.00 C ATOM 585 C VAL A 37 -5.520 -6.212 -3.608 1.00 0.00 C ATOM 586 O VAL A 37 -6.578 -6.422 -4.202 1.00 0.00 O ATOM 587 CB VAL A 37 -4.773 -4.115 -2.481 1.00 0.00 C ATOM 588 CG1 VAL A 37 -5.526 -3.236 -3.469 1.00 0.00 C ATOM 589 CG2 VAL A 37 -4.597 -3.403 -1.148 1.00 0.00 C ATOM 0 H VAL A 37 -3.932 -5.965 -0.993 1.00 0.00 H new ATOM 0 HA VAL A 37 -6.529 -5.260 -1.968 1.00 0.00 H new ATOM 0 HB VAL A 37 -3.784 -4.317 -2.892 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -4.994 -2.293 -3.595 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -5.595 -3.745 -4.430 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -6.529 -3.039 -3.090 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -4.079 -2.457 -1.306 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -5.575 -3.211 -0.706 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -4.011 -4.030 -0.475 1.00 0.00 H new ATOM 599 N VAL A 38 -4.341 -6.621 -4.065 1.00 0.00 N ATOM 600 CA VAL A 38 -4.219 -7.356 -5.318 1.00 0.00 C ATOM 601 C VAL A 38 -5.087 -8.609 -5.306 1.00 0.00 C ATOM 602 O VAL A 38 -5.443 -9.140 -6.358 1.00 0.00 O ATOM 603 CB VAL A 38 -2.758 -7.759 -5.592 1.00 0.00 C ATOM 604 CG1 VAL A 38 -2.673 -8.653 -6.820 1.00 0.00 C ATOM 605 CG2 VAL A 38 -1.887 -6.524 -5.760 1.00 0.00 C ATOM 0 H VAL A 38 -3.456 -6.456 -3.586 1.00 0.00 H new ATOM 0 HA VAL A 38 -4.559 -6.690 -6.111 1.00 0.00 H new ATOM 0 HB VAL A 38 -2.388 -8.322 -4.735 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -1.633 -8.928 -6.999 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -3.264 -9.554 -6.656 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -3.061 -8.118 -7.687 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -0.858 -6.828 -5.953 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -2.254 -5.932 -6.598 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -1.924 -5.926 -4.849 1.00 0.00 H new ATOM 615 N SER A 39 -5.426 -9.077 -4.109 1.00 0.00 N ATOM 616 CA SER A 39 -6.250 -10.270 -3.959 1.00 0.00 C ATOM 617 C SER A 39 -7.732 -9.908 -3.939 1.00 0.00 C ATOM 618 O SER A 39 -8.574 -10.717 -3.549 1.00 0.00 O ATOM 619 CB SER A 39 -5.878 -11.016 -2.676 1.00 0.00 C ATOM 620 OG SER A 39 -4.537 -11.472 -2.722 1.00 0.00 O ATOM 0 H SER A 39 -5.142 -8.647 -3.228 1.00 0.00 H new ATOM 0 HA SER A 39 -6.064 -10.919 -4.815 1.00 0.00 H new ATOM 0 HB2 SER A 39 -6.013 -10.358 -1.817 1.00 0.00 H new ATOM 0 HB3 SER A 39 -6.549 -11.864 -2.537 1.00 0.00 H new ATOM 0 HG SER A 39 -4.195 -11.575 -1.809 1.00 0.00 H new ATOM 626 N GLN A 40 -8.042 -8.687 -4.362 1.00 0.00 N ATOM 627 CA GLN A 40 -9.422 -8.216 -4.391 1.00 0.00 C ATOM 628 C GLN A 40 -10.125 -8.508 -3.070 1.00 0.00 C ATOM 629 O GLN A 40 -11.335 -8.730 -3.034 1.00 0.00 O ATOM 630 CB GLN A 40 -10.182 -8.875 -5.544 1.00 0.00 C ATOM 631 CG GLN A 40 -9.514 -8.693 -6.897 1.00 0.00 C ATOM 632 CD GLN A 40 -9.964 -7.432 -7.606 1.00 0.00 C ATOM 633 OE1 GLN A 40 -9.510 -6.332 -7.289 1.00 0.00 O ATOM 634 NE2 GLN A 40 -10.863 -7.584 -8.572 1.00 0.00 N ATOM 0 H GLN A 40 -7.357 -8.006 -4.689 1.00 0.00 H new ATOM 0 HA GLN A 40 -9.409 -7.137 -4.543 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -10.283 -9.941 -5.339 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -11.190 -8.461 -5.587 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -8.433 -8.663 -6.763 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -9.734 -9.556 -7.525 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -11.212 -8.514 -8.802 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -11.204 -6.770 -9.084 1.00 0.00 H new ATOM 643 N VAL A 41 -9.358 -8.505 -1.984 1.00 0.00 N ATOM 644 CA VAL A 41 -9.907 -8.768 -0.659 1.00 0.00 C ATOM 645 C VAL A 41 -10.365 -7.479 0.012 1.00 0.00 C ATOM 646 O VAL A 41 -11.379 -7.457 0.710 1.00 0.00 O ATOM 647 CB VAL A 41 -8.877 -9.468 0.247 1.00 0.00 C ATOM 648 CG1 VAL A 41 -9.476 -9.755 1.615 1.00 0.00 C ATOM 649 CG2 VAL A 41 -8.377 -10.748 -0.405 1.00 0.00 C ATOM 0 H VAL A 41 -8.354 -8.323 -1.996 1.00 0.00 H new ATOM 0 HA VAL A 41 -10.765 -9.426 -0.797 1.00 0.00 H new ATOM 0 HB VAL A 41 -8.026 -8.801 0.383 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -8.733 -10.250 2.241 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -9.779 -8.819 2.083 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -10.345 -10.403 1.503 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -7.650 -11.230 0.249 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -9.216 -11.423 -0.573 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -7.906 -10.510 -1.359 1.00 0.00 H new ATOM 659 N ILE A 42 -9.612 -6.406 -0.204 1.00 0.00 N ATOM 660 CA ILE A 42 -9.942 -5.111 0.379 1.00 0.00 C ATOM 661 C ILE A 42 -9.497 -3.970 -0.529 1.00 0.00 C ATOM 662 O ILE A 42 -8.912 -4.197 -1.589 1.00 0.00 O ATOM 663 CB ILE A 42 -9.290 -4.935 1.763 1.00 0.00 C ATOM 664 CG1 ILE A 42 -7.776 -5.131 1.667 1.00 0.00 C ATOM 665 CG2 ILE A 42 -9.894 -5.911 2.761 1.00 0.00 C ATOM 666 CD1 ILE A 42 -7.018 -4.575 2.852 1.00 0.00 C ATOM 0 H ILE A 42 -8.769 -6.408 -0.778 1.00 0.00 H new ATOM 0 HA ILE A 42 -11.026 -5.082 0.490 1.00 0.00 H new ATOM 0 HB ILE A 42 -9.484 -3.921 2.113 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -7.561 -6.196 1.575 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -7.413 -4.653 0.757 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -9.423 -5.774 3.734 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -10.965 -5.727 2.847 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -9.728 -6.932 2.418 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -5.951 -4.750 2.716 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -7.203 -3.504 2.932 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -7.353 -5.070 3.763 1.00 0.00 H new ATOM 678 N SER A 43 -9.775 -2.741 -0.106 1.00 0.00 N ATOM 679 CA SER A 43 -9.405 -1.563 -0.882 1.00 0.00 C ATOM 680 C SER A 43 -8.184 -0.876 -0.278 1.00 0.00 C ATOM 681 O SER A 43 -7.956 -0.940 0.930 1.00 0.00 O ATOM 682 CB SER A 43 -10.577 -0.581 -0.947 1.00 0.00 C ATOM 683 OG SER A 43 -11.723 -1.191 -1.514 1.00 0.00 O ATOM 0 H SER A 43 -10.255 -2.535 0.770 1.00 0.00 H new ATOM 0 HA SER A 43 -9.155 -1.887 -1.892 1.00 0.00 H new ATOM 0 HB2 SER A 43 -10.811 -0.222 0.055 1.00 0.00 H new ATOM 0 HB3 SER A 43 -10.294 0.289 -1.539 1.00 0.00 H new ATOM 0 HG SER A 43 -12.458 -0.543 -1.543 1.00 0.00 H new ATOM 689 N ALA A 44 -7.401 -0.220 -1.128 1.00 0.00 N ATOM 690 CA ALA A 44 -6.204 0.480 -0.680 1.00 0.00 C ATOM 691 C ALA A 44 -6.482 1.288 0.584 1.00 0.00 C ATOM 692 O ALA A 44 -5.645 1.355 1.484 1.00 0.00 O ATOM 693 CB ALA A 44 -5.679 1.387 -1.783 1.00 0.00 C ATOM 0 H ALA A 44 -7.575 -0.159 -2.131 1.00 0.00 H new ATOM 0 HA ALA A 44 -5.444 -0.265 -0.445 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -4.785 1.904 -1.434 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -5.434 0.788 -2.660 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -6.442 2.120 -2.046 1.00 0.00 H new ATOM 699 N GLU A 45 -7.661 1.898 0.644 1.00 0.00 N ATOM 700 CA GLU A 45 -8.047 2.702 1.797 1.00 0.00 C ATOM 701 C GLU A 45 -8.077 1.854 3.066 1.00 0.00 C ATOM 702 O GLU A 45 -7.719 2.322 4.146 1.00 0.00 O ATOM 703 CB GLU A 45 -9.417 3.343 1.566 1.00 0.00 C ATOM 704 CG GLU A 45 -9.362 4.611 0.731 1.00 0.00 C ATOM 705 CD GLU A 45 -8.411 5.645 1.301 1.00 0.00 C ATOM 706 OE1 GLU A 45 -8.718 6.208 2.373 1.00 0.00 O ATOM 707 OE2 GLU A 45 -7.358 5.891 0.676 1.00 0.00 O ATOM 0 H GLU A 45 -8.365 1.851 -0.092 1.00 0.00 H new ATOM 0 HA GLU A 45 -7.303 3.489 1.924 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -10.068 2.621 1.073 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -9.869 3.573 2.531 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -9.054 4.360 -0.284 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -10.362 5.041 0.663 1.00 0.00 H new ATOM 714 N GLU A 46 -8.509 0.605 2.925 1.00 0.00 N ATOM 715 CA GLU A 46 -8.588 -0.308 4.059 1.00 0.00 C ATOM 716 C GLU A 46 -7.200 -0.591 4.628 1.00 0.00 C ATOM 717 O GLU A 46 -6.983 -0.506 5.837 1.00 0.00 O ATOM 718 CB GLU A 46 -9.257 -1.619 3.642 1.00 0.00 C ATOM 719 CG GLU A 46 -10.770 -1.526 3.545 1.00 0.00 C ATOM 720 CD GLU A 46 -11.386 -0.789 4.719 1.00 0.00 C ATOM 721 OE1 GLU A 46 -11.694 -1.444 5.736 1.00 0.00 O ATOM 722 OE2 GLU A 46 -11.559 0.444 4.619 1.00 0.00 O ATOM 0 H GLU A 46 -8.809 0.202 2.037 1.00 0.00 H new ATOM 0 HA GLU A 46 -9.189 0.168 4.834 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -8.858 -1.930 2.676 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -8.994 -2.396 4.360 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -11.040 -1.018 2.619 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -11.189 -2.531 3.491 1.00 0.00 H new ATOM 729 N PHE A 47 -6.263 -0.927 3.747 1.00 0.00 N ATOM 730 CA PHE A 47 -4.897 -1.224 4.159 1.00 0.00 C ATOM 731 C PHE A 47 -4.306 -0.066 4.957 1.00 0.00 C ATOM 732 O PHE A 47 -4.026 -0.198 6.149 1.00 0.00 O ATOM 733 CB PHE A 47 -4.024 -1.514 2.937 1.00 0.00 C ATOM 734 CG PHE A 47 -2.632 -1.957 3.286 1.00 0.00 C ATOM 735 CD1 PHE A 47 -2.410 -3.195 3.866 1.00 0.00 C ATOM 736 CD2 PHE A 47 -1.545 -1.135 3.034 1.00 0.00 C ATOM 737 CE1 PHE A 47 -1.130 -3.606 4.188 1.00 0.00 C ATOM 738 CE2 PHE A 47 -0.263 -1.541 3.353 1.00 0.00 C ATOM 739 CZ PHE A 47 -0.055 -2.777 3.932 1.00 0.00 C ATOM 0 H PHE A 47 -6.426 -1.000 2.743 1.00 0.00 H new ATOM 0 HA PHE A 47 -4.921 -2.107 4.797 1.00 0.00 H new ATOM 0 HB2 PHE A 47 -4.502 -2.286 2.334 1.00 0.00 H new ATOM 0 HB3 PHE A 47 -3.967 -0.617 2.320 1.00 0.00 H new ATOM 0 HD1 PHE A 47 -3.247 -3.847 4.069 1.00 0.00 H new ATOM 0 HD2 PHE A 47 -1.702 -0.166 2.583 1.00 0.00 H new ATOM 0 HE1 PHE A 47 -0.971 -4.574 4.639 1.00 0.00 H new ATOM 0 HE2 PHE A 47 0.576 -0.892 3.149 1.00 0.00 H new ATOM 0 HZ PHE A 47 0.946 -3.095 4.184 1.00 0.00 H new ATOM 749 N TRP A 48 -4.118 1.068 4.292 1.00 0.00 N ATOM 750 CA TRP A 48 -3.560 2.250 4.938 1.00 0.00 C ATOM 751 C TRP A 48 -4.366 2.626 6.177 1.00 0.00 C ATOM 752 O TRP A 48 -3.809 2.819 7.256 1.00 0.00 O ATOM 753 CB TRP A 48 -3.528 3.425 3.959 1.00 0.00 C ATOM 754 CG TRP A 48 -2.528 3.253 2.857 1.00 0.00 C ATOM 755 CD1 TRP A 48 -2.787 3.189 1.517 1.00 0.00 C ATOM 756 CD2 TRP A 48 -1.110 3.120 2.999 1.00 0.00 C ATOM 757 NE1 TRP A 48 -1.616 3.025 0.819 1.00 0.00 N ATOM 758 CE2 TRP A 48 -0.572 2.980 1.705 1.00 0.00 C ATOM 759 CE3 TRP A 48 -0.241 3.107 4.094 1.00 0.00 C ATOM 760 CZ2 TRP A 48 0.793 2.829 1.479 1.00 0.00 C ATOM 761 CZ3 TRP A 48 1.114 2.957 3.868 1.00 0.00 C ATOM 762 CH2 TRP A 48 1.621 2.820 2.569 1.00 0.00 C ATOM 0 H TRP A 48 -4.344 1.194 3.305 1.00 0.00 H new ATOM 0 HA TRP A 48 -2.541 2.017 5.248 1.00 0.00 H new ATOM 0 HB2 TRP A 48 -4.519 3.553 3.524 1.00 0.00 H new ATOM 0 HB3 TRP A 48 -3.300 4.339 4.507 1.00 0.00 H new ATOM 0 HD1 TRP A 48 -3.769 3.257 1.072 1.00 0.00 H new ATOM 0 HE1 TRP A 48 -1.536 2.949 -0.195 1.00 0.00 H new ATOM 0 HE3 TRP A 48 -0.622 3.212 5.099 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 1.185 2.723 0.478 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 1.794 2.945 4.707 1.00 0.00 H new ATOM 0 HH2 TRP A 48 2.685 2.705 2.425 1.00 0.00 H new ATOM 773 N ALA A 49 -5.681 2.727 6.013 1.00 0.00 N ATOM 774 CA ALA A 49 -6.564 3.077 7.119 1.00 0.00 C ATOM 775 C ALA A 49 -6.123 2.396 8.410 1.00 0.00 C ATOM 776 O ALA A 49 -6.024 3.035 9.457 1.00 0.00 O ATOM 777 CB ALA A 49 -8.001 2.702 6.786 1.00 0.00 C ATOM 0 H ALA A 49 -6.158 2.571 5.125 1.00 0.00 H new ATOM 0 HA ALA A 49 -6.507 4.155 7.270 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -8.649 2.969 7.621 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -8.320 3.239 5.893 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -8.065 1.629 6.606 1.00 0.00 H new