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+ -129:sc= -0.507 (180deg=-1.91) USER MOD Single : A 20 ASN : amide:sc= -0.193 K(o=-0.19,f=-2.5!) USER MOD Single : A 22 MET CE :methyl 172:sc=-0.00214 (180deg=-0.126) USER MOD Single : A 24 GLN : amide:sc= -0.429 X(o=-0.43,f=0) USER MOD Single : A 31 GLN : amide:sc= -0.0551 X(o=-0.055,f=-0.055) 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 -35:sc= 0.707 USER MOD Single : A 40 GLN : amide:sc= -0.015 K(o=-0.015,f=-1.1) USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 264 N LYS A 19 3.251 7.829 1.418 1.00 0.00 N ATOM 265 CA LYS A 19 2.880 6.424 1.529 1.00 0.00 C ATOM 266 C LYS A 19 3.740 5.560 0.612 1.00 0.00 C ATOM 267 O LYS A 19 4.105 4.439 0.963 1.00 0.00 O ATOM 268 CB LYS A 19 1.401 6.237 1.185 1.00 0.00 C ATOM 269 CG LYS A 19 0.456 6.822 2.221 1.00 0.00 C ATOM 270 CD LYS A 19 -0.846 7.285 1.590 1.00 0.00 C ATOM 271 CE LYS A 19 -1.654 6.112 1.056 1.00 0.00 C ATOM 272 NZ LYS A 19 -1.216 5.711 -0.309 1.00 0.00 N ATOM 0 HA LYS A 19 3.049 6.110 2.559 1.00 0.00 H new ATOM 0 HB2 LYS A 19 1.200 6.701 0.219 1.00 0.00 H new ATOM 0 HB3 LYS A 19 1.194 5.172 1.077 1.00 0.00 H new ATOM 0 HG2 LYS A 19 0.245 6.074 2.986 1.00 0.00 H new ATOM 0 HG3 LYS A 19 0.938 7.662 2.721 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -1.436 7.829 2.328 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -0.631 7.980 0.778 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -1.553 5.264 1.733 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -2.711 6.379 1.034 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -2.043 5.656 -0.937 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -0.546 6.415 -0.679 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -0.752 4.781 -0.266 1.00 0.00 H new ATOM 286 N ASN A 20 4.060 6.090 -0.564 1.00 0.00 N ATOM 287 CA ASN A 20 4.877 5.367 -1.532 1.00 0.00 C ATOM 288 C ASN A 20 6.256 5.058 -0.955 1.00 0.00 C ATOM 289 O ASN A 20 6.746 3.934 -1.062 1.00 0.00 O ATOM 290 CB ASN A 20 5.021 6.182 -2.819 1.00 0.00 C ATOM 291 CG ASN A 20 3.925 5.877 -3.821 1.00 0.00 C ATOM 292 OD1 ASN A 20 3.202 4.890 -3.686 1.00 0.00 O ATOM 293 ND2 ASN A 20 3.798 6.725 -4.835 1.00 0.00 N ATOM 0 H ASN A 20 3.766 7.018 -0.870 1.00 0.00 H new ATOM 0 HA ASN A 20 4.378 4.425 -1.761 1.00 0.00 H new ATOM 0 HB2 ASN A 20 5.003 7.245 -2.577 1.00 0.00 H new ATOM 0 HB3 ASN A 20 5.991 5.974 -3.271 1.00 0.00 H new ATOM 0 HD21 ASN A 20 3.079 6.571 -5.542 1.00 0.00 H new ATOM 0 HD22 ASN A 20 4.420 7.530 -4.907 1.00 0.00 H new ATOM 300 N ARG A 21 6.875 6.063 -0.344 1.00 0.00 N ATOM 301 CA ARG A 21 8.196 5.899 0.248 1.00 0.00 C ATOM 302 C ARG A 21 8.222 4.706 1.199 1.00 0.00 C ATOM 303 O ARG A 21 9.033 3.793 1.044 1.00 0.00 O ATOM 304 CB ARG A 21 8.605 7.169 0.996 1.00 0.00 C ATOM 305 CG ARG A 21 10.022 7.124 1.545 1.00 0.00 C ATOM 306 CD ARG A 21 10.176 8.021 2.763 1.00 0.00 C ATOM 307 NE ARG A 21 11.565 8.420 2.977 1.00 0.00 N ATOM 308 CZ ARG A 21 12.250 9.180 2.130 1.00 0.00 C ATOM 309 NH1 ARG A 21 11.677 9.622 1.018 1.00 0.00 N ATOM 310 NH2 ARG A 21 13.510 9.501 2.394 1.00 0.00 N ATOM 0 H ARG A 21 6.482 6.999 -0.246 1.00 0.00 H new ATOM 0 HA ARG A 21 8.906 5.715 -0.558 1.00 0.00 H new ATOM 0 HB2 ARG A 21 8.512 8.022 0.324 1.00 0.00 H new ATOM 0 HB3 ARG A 21 7.911 7.335 1.820 1.00 0.00 H new ATOM 0 HG2 ARG A 21 10.277 6.099 1.812 1.00 0.00 H new ATOM 0 HG3 ARG A 21 10.723 7.436 0.771 1.00 0.00 H new ATOM 0 HD2 ARG A 21 9.558 8.910 2.639 1.00 0.00 H new ATOM 0 HD3 ARG A 21 9.809 7.499 3.646 1.00 0.00 H new ATOM 0 HE ARG A 21 12.034 8.097 3.823 1.00 0.00 H new ATOM 0 HH11 ARG A 21 10.708 9.378 0.812 1.00 0.00 H new ATOM 0 HH12 ARG A 21 12.205 10.205 0.369 1.00 0.00 H new ATOM 0 HH21 ARG A 21 13.954 9.164 3.248 1.00 0.00 H new ATOM 0 HH22 ARG A 21 14.035 10.085 1.743 1.00 0.00 H new ATOM 324 N MET A 22 7.328 4.720 2.183 1.00 0.00 N ATOM 325 CA MET A 22 7.248 3.639 3.158 1.00 0.00 C ATOM 326 C MET A 22 7.336 2.280 2.471 1.00 0.00 C ATOM 327 O MET A 22 8.165 1.443 2.832 1.00 0.00 O ATOM 328 CB MET A 22 5.946 3.738 3.955 1.00 0.00 C ATOM 329 CG MET A 22 5.856 4.983 4.822 1.00 0.00 C ATOM 330 SD MET A 22 4.178 5.315 5.390 1.00 0.00 S ATOM 331 CE MET A 22 3.854 3.848 6.365 1.00 0.00 C ATOM 0 H MET A 22 6.649 5.468 2.326 1.00 0.00 H new ATOM 0 HA MET A 22 8.092 3.736 3.841 1.00 0.00 H new ATOM 0 HB2 MET A 22 5.104 3.726 3.263 1.00 0.00 H new ATOM 0 HB3 MET A 22 5.850 2.856 4.589 1.00 0.00 H new ATOM 0 HG2 MET A 22 6.511 4.868 5.685 1.00 0.00 H new ATOM 0 HG3 MET A 22 6.221 5.841 4.257 1.00 0.00 H new ATOM 0 HE1 MET A 22 2.911 3.967 6.899 1.00 0.00 H new ATOM 0 HE2 MET A 22 3.792 2.981 5.708 1.00 0.00 H new ATOM 0 HE3 MET A 22 4.661 3.702 7.083 1.00 0.00 H new ATOM 341 N LEU A 23 6.477 2.066 1.481 1.00 0.00 N ATOM 342 CA LEU A 23 6.458 0.807 0.743 1.00 0.00 C ATOM 343 C LEU A 23 7.849 0.460 0.222 1.00 0.00 C ATOM 344 O LEU A 23 8.298 -0.680 0.338 1.00 0.00 O ATOM 345 CB LEU A 23 5.471 0.892 -0.422 1.00 0.00 C ATOM 346 CG LEU A 23 3.989 0.806 -0.054 1.00 0.00 C ATOM 347 CD1 LEU A 23 3.127 1.360 -1.178 1.00 0.00 C ATOM 348 CD2 LEU A 23 3.600 -0.630 0.261 1.00 0.00 C ATOM 0 H LEU A 23 5.784 2.747 1.170 1.00 0.00 H new ATOM 0 HA LEU A 23 6.139 0.019 1.425 1.00 0.00 H new ATOM 0 HB2 LEU A 23 5.640 1.832 -0.948 1.00 0.00 H new ATOM 0 HB3 LEU A 23 5.698 0.089 -1.123 1.00 0.00 H new ATOM 0 HG LEU A 23 3.820 1.410 0.837 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.076 1.291 -0.898 1.00 0.00 H new ATOM 0 HD12 LEU A 23 3.387 2.404 -1.356 1.00 0.00 H new ATOM 0 HD13 LEU A 23 3.300 0.783 -2.087 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.542 -0.672 0.521 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.785 -1.257 -0.612 1.00 0.00 H new ATOM 0 HD23 LEU A 23 4.194 -0.992 1.100 1.00 0.00 H new ATOM 360 N GLN A 24 8.525 1.451 -0.350 1.00 0.00 N ATOM 361 CA GLN A 24 9.866 1.250 -0.887 1.00 0.00 C ATOM 362 C GLN A 24 10.813 0.735 0.192 1.00 0.00 C ATOM 363 O GLN A 24 11.492 -0.274 0.004 1.00 0.00 O ATOM 364 CB GLN A 24 10.404 2.556 -1.474 1.00 0.00 C ATOM 365 CG GLN A 24 9.688 2.994 -2.741 1.00 0.00 C ATOM 366 CD GLN A 24 10.338 4.200 -3.391 1.00 0.00 C ATOM 367 OE1 GLN A 24 11.304 4.069 -4.143 1.00 0.00 O ATOM 368 NE2 GLN A 24 9.809 5.384 -3.104 1.00 0.00 N ATOM 0 H GLN A 24 8.167 2.400 -0.454 1.00 0.00 H new ATOM 0 HA GLN A 24 9.805 0.502 -1.678 1.00 0.00 H new ATOM 0 HB2 GLN A 24 10.316 3.344 -0.726 1.00 0.00 H new ATOM 0 HB3 GLN A 24 11.466 2.438 -1.689 1.00 0.00 H new ATOM 0 HG2 GLN A 24 9.674 2.167 -3.451 1.00 0.00 H new ATOM 0 HG3 GLN A 24 8.650 3.229 -2.505 1.00 0.00 H new ATOM 0 HE21 GLN A 24 9.008 5.446 -2.475 1.00 0.00 H new ATOM 0 HE22 GLN A 24 10.204 6.231 -3.512 1.00 0.00 H new ATOM 377 N GLU A 25 10.852 1.435 1.321 1.00 0.00 N ATOM 378 CA GLU A 25 11.718 1.048 2.429 1.00 0.00 C ATOM 379 C GLU A 25 11.294 -0.300 3.005 1.00 0.00 C ATOM 380 O GLU A 25 12.132 -1.096 3.430 1.00 0.00 O ATOM 381 CB GLU A 25 11.688 2.115 3.526 1.00 0.00 C ATOM 382 CG GLU A 25 12.258 3.454 3.088 1.00 0.00 C ATOM 383 CD GLU A 25 11.865 4.587 4.016 1.00 0.00 C ATOM 384 OE1 GLU A 25 11.708 4.332 5.229 1.00 0.00 O ATOM 385 OE2 GLU A 25 11.715 5.727 3.531 1.00 0.00 O ATOM 0 H GLU A 25 10.295 2.272 1.493 1.00 0.00 H new ATOM 0 HA GLU A 25 12.735 0.958 2.047 1.00 0.00 H new ATOM 0 HB2 GLU A 25 10.658 2.258 3.854 1.00 0.00 H new ATOM 0 HB3 GLU A 25 12.250 1.754 4.387 1.00 0.00 H new ATOM 0 HG2 GLU A 25 13.345 3.385 3.045 1.00 0.00 H new ATOM 0 HG3 GLU A 25 11.912 3.679 2.079 1.00 0.00 H new ATOM 392 N ASP A 26 9.989 -0.549 3.016 1.00 0.00 N ATOM 393 CA ASP A 26 9.454 -1.800 3.538 1.00 0.00 C ATOM 394 C ASP A 26 8.902 -2.668 2.411 1.00 0.00 C ATOM 395 O ASP A 26 7.707 -2.656 2.114 1.00 0.00 O ATOM 396 CB ASP A 26 8.357 -1.520 4.567 1.00 0.00 C ATOM 397 CG ASP A 26 8.918 -1.209 5.941 1.00 0.00 C ATOM 398 OD1 ASP A 26 10.043 -0.675 6.014 1.00 0.00 O ATOM 399 OD2 ASP A 26 8.231 -1.501 6.942 1.00 0.00 O ATOM 0 H ASP A 26 9.282 0.100 2.669 1.00 0.00 H new ATOM 0 HA ASP A 26 10.267 -2.340 4.023 1.00 0.00 H new ATOM 0 HB2 ASP A 26 7.750 -0.681 4.227 1.00 0.00 H new ATOM 0 HB3 ASP A 26 7.697 -2.385 4.634 1.00 0.00 H new ATOM 404 N PRO A 27 9.791 -3.439 1.768 1.00 0.00 N ATOM 405 CA PRO A 27 9.416 -4.326 0.663 1.00 0.00 C ATOM 406 C PRO A 27 8.579 -5.512 1.131 1.00 0.00 C ATOM 407 O PRO A 27 7.913 -6.169 0.330 1.00 0.00 O ATOM 408 CB PRO A 27 10.765 -4.805 0.119 1.00 0.00 C ATOM 409 CG PRO A 27 11.701 -4.689 1.272 1.00 0.00 C ATOM 410 CD PRO A 27 11.231 -3.503 2.069 1.00 0.00 C ATOM 0 HA PRO A 27 8.799 -3.817 -0.077 1.00 0.00 H new ATOM 0 HB2 PRO A 27 10.705 -5.832 -0.240 1.00 0.00 H new ATOM 0 HB3 PRO A 27 11.093 -4.192 -0.721 1.00 0.00 H new ATOM 0 HG2 PRO A 27 11.689 -5.595 1.877 1.00 0.00 H new ATOM 0 HG3 PRO A 27 12.726 -4.548 0.930 1.00 0.00 H new ATOM 0 HD2 PRO A 27 11.413 -3.638 3.135 1.00 0.00 H new ATOM 0 HD3 PRO A 27 11.745 -2.589 1.771 1.00 0.00 H new ATOM 418 N VAL A 28 8.618 -5.781 2.432 1.00 0.00 N ATOM 419 CA VAL A 28 7.862 -6.888 3.006 1.00 0.00 C ATOM 420 C VAL A 28 6.406 -6.498 3.236 1.00 0.00 C ATOM 421 O VAL A 28 5.491 -7.269 2.944 1.00 0.00 O ATOM 422 CB VAL A 28 8.474 -7.353 4.341 1.00 0.00 C ATOM 423 CG1 VAL A 28 7.641 -8.471 4.950 1.00 0.00 C ATOM 424 CG2 VAL A 28 9.914 -7.799 4.139 1.00 0.00 C ATOM 0 H VAL A 28 9.165 -5.248 3.108 1.00 0.00 H new ATOM 0 HA VAL A 28 7.907 -7.708 2.289 1.00 0.00 H new ATOM 0 HB VAL A 28 8.472 -6.512 5.035 1.00 0.00 H new ATOM 0 HG11 VAL A 28 8.089 -8.786 5.892 1.00 0.00 H new ATOM 0 HG12 VAL A 28 6.628 -8.112 5.132 1.00 0.00 H new ATOM 0 HG13 VAL A 28 7.609 -9.316 4.263 1.00 0.00 H new ATOM 0 HG21 VAL A 28 10.331 -8.124 5.092 1.00 0.00 H new ATOM 0 HG22 VAL A 28 9.943 -8.626 3.429 1.00 0.00 H new ATOM 0 HG23 VAL A 28 10.502 -6.967 3.751 1.00 0.00 H new ATOM 434 N LEU A 29 6.197 -5.295 3.760 1.00 0.00 N ATOM 435 CA LEU A 29 4.851 -4.800 4.029 1.00 0.00 C ATOM 436 C LEU A 29 4.021 -4.760 2.751 1.00 0.00 C ATOM 437 O LEU A 29 2.824 -5.048 2.766 1.00 0.00 O ATOM 438 CB LEU A 29 4.915 -3.406 4.655 1.00 0.00 C ATOM 439 CG LEU A 29 3.612 -2.606 4.644 1.00 0.00 C ATOM 440 CD1 LEU A 29 2.809 -2.875 5.908 1.00 0.00 C ATOM 441 CD2 LEU A 29 3.900 -1.119 4.501 1.00 0.00 C ATOM 0 H LEU A 29 6.942 -4.644 4.007 1.00 0.00 H new ATOM 0 HA LEU A 29 4.371 -5.484 4.730 1.00 0.00 H new ATOM 0 HB2 LEU A 29 5.247 -3.508 5.688 1.00 0.00 H new ATOM 0 HB3 LEU A 29 5.677 -2.829 4.131 1.00 0.00 H new ATOM 0 HG LEU A 29 3.020 -2.926 3.786 1.00 0.00 H new ATOM 0 HD11 LEU A 29 1.885 -2.297 5.882 1.00 0.00 H new ATOM 0 HD12 LEU A 29 2.571 -3.937 5.969 1.00 0.00 H new ATOM 0 HD13 LEU A 29 3.395 -2.584 6.780 1.00 0.00 H new ATOM 0 HD21 LEU A 29 2.961 -0.565 4.495 1.00 0.00 H new ATOM 0 HD22 LEU A 29 4.513 -0.785 5.338 1.00 0.00 H new ATOM 0 HD23 LEU A 29 4.433 -0.940 3.567 1.00 0.00 H new ATOM 453 N PHE A 30 4.664 -4.401 1.644 1.00 0.00 N ATOM 454 CA PHE A 30 3.985 -4.324 0.356 1.00 0.00 C ATOM 455 C PHE A 30 3.205 -5.606 0.075 1.00 0.00 C ATOM 456 O PHE A 30 2.022 -5.563 -0.259 1.00 0.00 O ATOM 457 CB PHE A 30 4.997 -4.073 -0.763 1.00 0.00 C ATOM 458 CG PHE A 30 4.418 -3.342 -1.941 1.00 0.00 C ATOM 459 CD1 PHE A 30 3.294 -3.826 -2.590 1.00 0.00 C ATOM 460 CD2 PHE A 30 4.999 -2.170 -2.399 1.00 0.00 C ATOM 461 CE1 PHE A 30 2.760 -3.156 -3.674 1.00 0.00 C ATOM 462 CE2 PHE A 30 4.469 -1.496 -3.483 1.00 0.00 C ATOM 463 CZ PHE A 30 3.348 -1.989 -4.121 1.00 0.00 C ATOM 0 H PHE A 30 5.654 -4.159 1.614 1.00 0.00 H new ATOM 0 HA PHE A 30 3.281 -3.492 0.393 1.00 0.00 H new ATOM 0 HB2 PHE A 30 5.833 -3.499 -0.364 1.00 0.00 H new ATOM 0 HB3 PHE A 30 5.399 -5.029 -1.100 1.00 0.00 H new ATOM 0 HD1 PHE A 30 2.830 -4.738 -2.245 1.00 0.00 H new ATOM 0 HD2 PHE A 30 5.875 -1.779 -1.903 1.00 0.00 H new ATOM 0 HE1 PHE A 30 1.884 -3.545 -4.171 1.00 0.00 H new ATOM 0 HE2 PHE A 30 4.931 -0.584 -3.831 1.00 0.00 H new ATOM 0 HZ PHE A 30 2.932 -1.463 -4.968 1.00 0.00 H new ATOM 473 N GLN A 31 3.879 -6.743 0.211 1.00 0.00 N ATOM 474 CA GLN A 31 3.251 -8.036 -0.030 1.00 0.00 C ATOM 475 C GLN A 31 1.816 -8.049 0.488 1.00 0.00 C ATOM 476 O GLN A 31 0.872 -8.260 -0.275 1.00 0.00 O ATOM 477 CB GLN A 31 4.056 -9.151 0.639 1.00 0.00 C ATOM 478 CG GLN A 31 3.680 -10.545 0.161 1.00 0.00 C ATOM 479 CD GLN A 31 4.115 -10.809 -1.267 1.00 0.00 C ATOM 480 OE1 GLN A 31 5.307 -10.811 -1.575 1.00 0.00 O ATOM 481 NE2 GLN A 31 3.147 -11.035 -2.148 1.00 0.00 N ATOM 0 H GLN A 31 4.860 -6.795 0.487 1.00 0.00 H new ATOM 0 HA GLN A 31 3.232 -8.207 -1.106 1.00 0.00 H new ATOM 0 HB2 GLN A 31 5.117 -8.985 0.450 1.00 0.00 H new ATOM 0 HB3 GLN A 31 3.912 -9.095 1.718 1.00 0.00 H new ATOM 0 HG2 GLN A 31 4.135 -11.286 0.818 1.00 0.00 H new ATOM 0 HG3 GLN A 31 2.600 -10.672 0.237 1.00 0.00 H new ATOM 0 HE21 GLN A 31 2.172 -11.024 -1.849 1.00 0.00 H new ATOM 0 HE22 GLN A 31 3.379 -11.220 -3.124 1.00 0.00 H new ATOM 490 N LEU A 32 1.659 -7.823 1.787 1.00 0.00 N ATOM 491 CA LEU A 32 0.339 -7.809 2.408 1.00 0.00 C ATOM 492 C LEU A 32 -0.625 -6.931 1.616 1.00 0.00 C ATOM 493 O LEU A 32 -1.716 -7.366 1.247 1.00 0.00 O ATOM 494 CB LEU A 32 0.437 -7.308 3.850 1.00 0.00 C ATOM 495 CG LEU A 32 0.885 -8.336 4.889 1.00 0.00 C ATOM 496 CD1 LEU A 32 -0.120 -9.473 4.984 1.00 0.00 C ATOM 497 CD2 LEU A 32 2.268 -8.872 4.546 1.00 0.00 C ATOM 0 H LEU A 32 2.430 -7.647 2.432 1.00 0.00 H new ATOM 0 HA LEU A 32 -0.046 -8.829 2.410 1.00 0.00 H new ATOM 0 HB2 LEU A 32 1.132 -6.469 3.875 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -0.539 -6.923 4.147 1.00 0.00 H new ATOM 0 HG LEU A 32 0.938 -7.843 5.860 1.00 0.00 H new ATOM 0 HD11 LEU A 32 0.216 -10.195 5.729 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -1.092 -9.076 5.277 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -0.206 -9.965 4.015 1.00 0.00 H new ATOM 0 HD21 LEU A 32 2.571 -9.603 5.296 1.00 0.00 H new ATOM 0 HD22 LEU A 32 2.241 -9.348 3.566 1.00 0.00 H new ATOM 0 HD23 LEU A 32 2.983 -8.050 4.530 1.00 0.00 H new ATOM 509 N TYR A 33 -0.214 -5.695 1.358 1.00 0.00 N ATOM 510 CA TYR A 33 -1.042 -4.755 0.610 1.00 0.00 C ATOM 511 C TYR A 33 -1.569 -5.393 -0.671 1.00 0.00 C ATOM 512 O TYR A 33 -2.711 -5.165 -1.069 1.00 0.00 O ATOM 513 CB TYR A 33 -0.242 -3.495 0.274 1.00 0.00 C ATOM 514 CG TYR A 33 -0.856 -2.666 -0.831 1.00 0.00 C ATOM 515 CD1 TYR A 33 -0.756 -3.059 -2.160 1.00 0.00 C ATOM 516 CD2 TYR A 33 -1.537 -1.488 -0.547 1.00 0.00 C ATOM 517 CE1 TYR A 33 -1.314 -2.304 -3.173 1.00 0.00 C ATOM 518 CE2 TYR A 33 -2.100 -0.727 -1.553 1.00 0.00 C ATOM 519 CZ TYR A 33 -1.985 -1.139 -2.865 1.00 0.00 C ATOM 520 OH TYR A 33 -2.544 -0.385 -3.871 1.00 0.00 O ATOM 0 H TYR A 33 0.687 -5.320 1.655 1.00 0.00 H new ATOM 0 HA TYR A 33 -1.893 -4.482 1.235 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -0.153 -2.881 1.170 1.00 0.00 H new ATOM 0 HB3 TYR A 33 0.768 -3.783 -0.017 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -0.233 -3.971 -2.405 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -1.628 -1.162 0.479 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -1.225 -2.624 -4.201 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -2.627 0.185 -1.314 1.00 0.00 H new ATOM 0 HH TYR A 33 -2.981 0.403 -3.485 1.00 0.00 H new ATOM 530 N LYS A 34 -0.727 -6.196 -1.314 1.00 0.00 N ATOM 531 CA LYS A 34 -1.106 -6.871 -2.550 1.00 0.00 C ATOM 532 C LYS A 34 -1.994 -8.077 -2.261 1.00 0.00 C ATOM 533 O LYS A 34 -3.139 -8.138 -2.708 1.00 0.00 O ATOM 534 CB LYS A 34 0.142 -7.315 -3.316 1.00 0.00 C ATOM 535 CG LYS A 34 0.981 -6.159 -3.833 1.00 0.00 C ATOM 536 CD LYS A 34 2.332 -6.635 -4.343 1.00 0.00 C ATOM 537 CE LYS A 34 2.198 -7.388 -5.657 1.00 0.00 C ATOM 538 NZ LYS A 34 2.299 -6.478 -6.831 1.00 0.00 N ATOM 0 H LYS A 34 0.223 -6.395 -0.999 1.00 0.00 H new ATOM 0 HA LYS A 34 -1.669 -6.166 -3.162 1.00 0.00 H new ATOM 0 HB2 LYS A 34 0.756 -7.936 -2.664 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -0.161 -7.938 -4.157 1.00 0.00 H new ATOM 0 HG2 LYS A 34 0.447 -5.651 -4.636 1.00 0.00 H new ATOM 0 HG3 LYS A 34 1.128 -5.430 -3.036 1.00 0.00 H new ATOM 0 HD2 LYS A 34 2.993 -5.779 -4.479 1.00 0.00 H new ATOM 0 HD3 LYS A 34 2.796 -7.281 -3.598 1.00 0.00 H new ATOM 0 HE2 LYS A 34 2.975 -8.149 -5.720 1.00 0.00 H new ATOM 0 HE3 LYS A 34 1.240 -7.908 -5.682 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 2.203 -7.030 -7.707 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 1.542 -5.767 -6.785 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 3.223 -6.001 -6.822 1.00 0.00 H new ATOM 552 N ASP A 35 -1.459 -9.034 -1.510 1.00 0.00 N ATOM 553 CA ASP A 35 -2.204 -10.237 -1.160 1.00 0.00 C ATOM 554 C ASP A 35 -3.609 -9.886 -0.681 1.00 0.00 C ATOM 555 O ASP A 35 -4.513 -10.723 -0.707 1.00 0.00 O ATOM 556 CB ASP A 35 -1.464 -11.023 -0.076 1.00 0.00 C ATOM 557 CG ASP A 35 -1.811 -12.499 -0.092 1.00 0.00 C ATOM 558 OD1 ASP A 35 -1.485 -13.175 -1.090 1.00 0.00 O ATOM 559 OD2 ASP A 35 -2.409 -12.978 0.894 1.00 0.00 O ATOM 0 H ASP A 35 -0.512 -8.999 -1.132 1.00 0.00 H new ATOM 0 HA ASP A 35 -2.288 -10.856 -2.054 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -0.389 -10.904 -0.215 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -1.708 -10.606 0.901 1.00 0.00 H new ATOM 564 N LEU A 36 -3.787 -8.644 -0.243 1.00 0.00 N ATOM 565 CA LEU A 36 -5.082 -8.182 0.243 1.00 0.00 C ATOM 566 C LEU A 36 -5.800 -7.359 -0.821 1.00 0.00 C ATOM 567 O LEU A 36 -6.894 -7.713 -1.262 1.00 0.00 O ATOM 568 CB LEU A 36 -4.905 -7.350 1.514 1.00 0.00 C ATOM 569 CG LEU A 36 -4.200 -8.047 2.679 1.00 0.00 C ATOM 570 CD1 LEU A 36 -3.487 -7.030 3.557 1.00 0.00 C ATOM 571 CD2 LEU A 36 -5.195 -8.856 3.498 1.00 0.00 C ATOM 0 H LEU A 36 -3.050 -7.939 -0.215 1.00 0.00 H new ATOM 0 HA LEU A 36 -5.690 -9.057 0.471 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -4.343 -6.451 1.261 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -5.889 -7.026 1.852 1.00 0.00 H new ATOM 0 HG LEU A 36 -3.455 -8.730 2.271 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -2.991 -7.544 4.380 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -2.745 -6.494 2.965 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -4.213 -6.322 3.956 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -4.676 -9.345 4.322 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -5.963 -8.193 3.896 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -5.660 -9.611 2.864 1.00 0.00 H new ATOM 583 N VAL A 37 -5.178 -6.258 -1.231 1.00 0.00 N ATOM 584 CA VAL A 37 -5.756 -5.386 -2.246 1.00 0.00 C ATOM 585 C VAL A 37 -5.795 -6.075 -3.605 1.00 0.00 C ATOM 586 O VAL A 37 -6.861 -6.242 -4.198 1.00 0.00 O ATOM 587 CB VAL A 37 -4.964 -4.071 -2.373 1.00 0.00 C ATOM 588 CG1 VAL A 37 -5.586 -3.173 -3.431 1.00 0.00 C ATOM 589 CG2 VAL A 37 -4.897 -3.358 -1.030 1.00 0.00 C ATOM 0 H VAL A 37 -4.273 -5.949 -0.875 1.00 0.00 H new ATOM 0 HA VAL A 37 -6.773 -5.160 -1.927 1.00 0.00 H new ATOM 0 HB VAL A 37 -3.947 -4.308 -2.684 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -5.013 -2.249 -3.506 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -5.578 -3.685 -4.393 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -6.614 -2.941 -3.153 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -4.334 -2.431 -1.138 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -5.907 -3.132 -0.688 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -4.402 -4.000 -0.301 1.00 0.00 H new ATOM 599 N VAL A 38 -4.626 -6.474 -4.095 1.00 0.00 N ATOM 600 CA VAL A 38 -4.526 -7.147 -5.384 1.00 0.00 C ATOM 601 C VAL A 38 -5.435 -8.370 -5.437 1.00 0.00 C ATOM 602 O VAL A 38 -5.921 -8.750 -6.503 1.00 0.00 O ATOM 603 CB VAL A 38 -3.079 -7.584 -5.679 1.00 0.00 C ATOM 604 CG1 VAL A 38 -3.012 -8.368 -6.981 1.00 0.00 C ATOM 605 CG2 VAL A 38 -2.157 -6.375 -5.728 1.00 0.00 C ATOM 0 H VAL A 38 -3.734 -6.343 -3.618 1.00 0.00 H new ATOM 0 HA VAL A 38 -4.842 -6.429 -6.141 1.00 0.00 H new ATOM 0 HB VAL A 38 -2.744 -8.236 -4.872 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -1.982 -8.668 -7.172 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -3.640 -9.255 -6.904 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -3.366 -7.743 -7.801 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -1.139 -6.702 -5.937 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -2.489 -5.696 -6.514 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -2.182 -5.859 -4.768 1.00 0.00 H new ATOM 615 N SER A 39 -5.661 -8.983 -4.280 1.00 0.00 N ATOM 616 CA SER A 39 -6.510 -10.166 -4.195 1.00 0.00 C ATOM 617 C SER A 39 -7.985 -9.777 -4.191 1.00 0.00 C ATOM 618 O SER A 39 -8.855 -10.604 -3.920 1.00 0.00 O ATOM 619 CB SER A 39 -6.179 -10.967 -2.934 1.00 0.00 C ATOM 620 OG SER A 39 -6.883 -12.197 -2.912 1.00 0.00 O ATOM 0 H SER A 39 -5.268 -8.681 -3.389 1.00 0.00 H new ATOM 0 HA SER A 39 -6.318 -10.785 -5.071 1.00 0.00 H new ATOM 0 HB2 SER A 39 -5.107 -11.157 -2.891 1.00 0.00 H new ATOM 0 HB3 SER A 39 -6.434 -10.382 -2.050 1.00 0.00 H new ATOM 0 HG SER A 39 -7.765 -12.077 -3.322 1.00 0.00 H new ATOM 626 N GLN A 40 -8.258 -8.512 -4.496 1.00 0.00 N ATOM 627 CA GLN A 40 -9.627 -8.013 -4.527 1.00 0.00 C ATOM 628 C GLN A 40 -10.348 -8.318 -3.218 1.00 0.00 C ATOM 629 O GLN A 40 -11.519 -8.700 -3.216 1.00 0.00 O ATOM 630 CB GLN A 40 -10.391 -8.631 -5.700 1.00 0.00 C ATOM 631 CG GLN A 40 -9.787 -8.308 -7.057 1.00 0.00 C ATOM 632 CD GLN A 40 -10.824 -8.266 -8.162 1.00 0.00 C ATOM 633 OE1 GLN A 40 -11.954 -8.724 -7.987 1.00 0.00 O ATOM 634 NE2 GLN A 40 -10.445 -7.715 -9.309 1.00 0.00 N ATOM 0 H GLN A 40 -7.549 -7.815 -4.725 1.00 0.00 H new ATOM 0 HA GLN A 40 -9.590 -6.931 -4.656 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -10.421 -9.713 -5.573 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -11.422 -8.278 -5.677 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -9.279 -7.345 -7.004 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -9.031 -9.055 -7.301 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -9.499 -7.348 -9.410 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -11.100 -7.659 -10.089 1.00 0.00 H new ATOM 643 N VAL A 41 -9.642 -8.147 -2.105 1.00 0.00 N ATOM 644 CA VAL A 41 -10.214 -8.403 -0.789 1.00 0.00 C ATOM 645 C VAL A 41 -10.550 -7.100 -0.073 1.00 0.00 C ATOM 646 O VAL A 41 -11.544 -7.015 0.649 1.00 0.00 O ATOM 647 CB VAL A 41 -9.255 -9.227 0.090 1.00 0.00 C ATOM 648 CG1 VAL A 41 -9.867 -9.477 1.459 1.00 0.00 C ATOM 649 CG2 VAL A 41 -8.901 -10.539 -0.593 1.00 0.00 C ATOM 0 H VAL A 41 -8.672 -7.832 -2.089 1.00 0.00 H new ATOM 0 HA VAL A 41 -11.129 -8.973 -0.948 1.00 0.00 H new ATOM 0 HB VAL A 41 -8.336 -8.657 0.228 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -9.175 -10.061 2.066 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -10.064 -8.524 1.949 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -10.802 -10.026 1.345 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -8.223 -11.108 0.042 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -9.809 -11.117 -0.764 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -8.417 -10.333 -1.548 1.00 0.00 H new ATOM 659 N ILE A 42 -9.715 -6.087 -0.277 1.00 0.00 N ATOM 660 CA ILE A 42 -9.925 -4.787 0.348 1.00 0.00 C ATOM 661 C ILE A 42 -9.394 -3.661 -0.533 1.00 0.00 C ATOM 662 O ILE A 42 -8.553 -3.884 -1.404 1.00 0.00 O ATOM 663 CB ILE A 42 -9.243 -4.709 1.727 1.00 0.00 C ATOM 664 CG1 ILE A 42 -7.728 -4.862 1.580 1.00 0.00 C ATOM 665 CG2 ILE A 42 -9.802 -5.777 2.655 1.00 0.00 C ATOM 666 CD1 ILE A 42 -6.952 -4.361 2.778 1.00 0.00 C ATOM 0 H ILE A 42 -8.887 -6.141 -0.870 1.00 0.00 H new ATOM 0 HA ILE A 42 -11.001 -4.669 0.476 1.00 0.00 H new ATOM 0 HB ILE A 42 -9.449 -3.732 2.164 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -7.491 -5.913 1.417 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -7.400 -4.320 0.693 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -9.310 -5.709 3.625 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -10.874 -5.625 2.780 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -9.623 -6.763 2.225 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -5.885 -4.501 2.605 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -7.160 -3.302 2.929 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -7.252 -4.919 3.665 1.00 0.00 H new ATOM 678 N SER A 43 -9.890 -2.450 -0.300 1.00 0.00 N ATOM 679 CA SER A 43 -9.467 -1.289 -1.073 1.00 0.00 C ATOM 680 C SER A 43 -8.262 -0.614 -0.426 1.00 0.00 C ATOM 681 O SER A 43 -8.126 -0.602 0.797 1.00 0.00 O ATOM 682 CB SER A 43 -10.618 -0.289 -1.202 1.00 0.00 C ATOM 683 OG SER A 43 -11.092 0.110 0.073 1.00 0.00 O ATOM 0 H SER A 43 -10.585 -2.248 0.418 1.00 0.00 H new ATOM 0 HA SER A 43 -9.179 -1.631 -2.067 1.00 0.00 H new ATOM 0 HB2 SER A 43 -10.283 0.586 -1.759 1.00 0.00 H new ATOM 0 HB3 SER A 43 -11.432 -0.738 -1.772 1.00 0.00 H new ATOM 0 HG SER A 43 -11.826 0.750 -0.036 1.00 0.00 H new ATOM 689 N ALA A 44 -7.390 -0.052 -1.256 1.00 0.00 N ATOM 690 CA ALA A 44 -6.196 0.627 -0.766 1.00 0.00 C ATOM 691 C ALA A 44 -6.493 1.404 0.512 1.00 0.00 C ATOM 692 O ALA A 44 -5.697 1.400 1.450 1.00 0.00 O ATOM 693 CB ALA A 44 -5.642 1.557 -1.834 1.00 0.00 C ATOM 0 H ALA A 44 -7.488 -0.053 -2.271 1.00 0.00 H new ATOM 0 HA ALA A 44 -5.446 -0.130 -0.535 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -4.751 2.057 -1.454 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -5.384 0.979 -2.721 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -6.394 2.302 -2.093 1.00 0.00 H new ATOM 699 N GLU A 45 -7.644 2.069 0.541 1.00 0.00 N ATOM 700 CA GLU A 45 -8.043 2.852 1.705 1.00 0.00 C ATOM 701 C GLU A 45 -8.079 1.983 2.959 1.00 0.00 C ATOM 702 O GLU A 45 -7.614 2.392 4.022 1.00 0.00 O ATOM 703 CB GLU A 45 -9.415 3.488 1.472 1.00 0.00 C ATOM 704 CG GLU A 45 -9.407 4.586 0.422 1.00 0.00 C ATOM 705 CD GLU A 45 -10.642 5.464 0.486 1.00 0.00 C ATOM 706 OE1 GLU A 45 -11.676 5.077 -0.099 1.00 0.00 O ATOM 707 OE2 GLU A 45 -10.575 6.537 1.121 1.00 0.00 O ATOM 0 H GLU A 45 -8.315 2.081 -0.227 1.00 0.00 H new ATOM 0 HA GLU A 45 -7.305 3.640 1.852 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -10.119 2.713 1.169 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -9.780 3.900 2.413 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -8.519 5.204 0.555 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -9.337 4.136 -0.568 1.00 0.00 H new ATOM 714 N GLU A 46 -8.635 0.783 2.825 1.00 0.00 N ATOM 715 CA GLU A 46 -8.733 -0.142 3.947 1.00 0.00 C ATOM 716 C GLU A 46 -7.354 -0.439 4.530 1.00 0.00 C ATOM 717 O GLU A 46 -7.144 -0.339 5.739 1.00 0.00 O ATOM 718 CB GLU A 46 -9.403 -1.445 3.506 1.00 0.00 C ATOM 719 CG GLU A 46 -9.992 -2.246 4.654 1.00 0.00 C ATOM 720 CD GLU A 46 -10.963 -1.437 5.492 1.00 0.00 C ATOM 721 OE1 GLU A 46 -11.662 -0.573 4.920 1.00 0.00 O ATOM 722 OE2 GLU A 46 -11.025 -1.667 6.717 1.00 0.00 O ATOM 0 H GLU A 46 -9.024 0.429 1.951 1.00 0.00 H new ATOM 0 HA GLU A 46 -9.342 0.328 4.719 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -10.194 -1.213 2.792 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -8.672 -2.061 2.982 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -10.504 -3.122 4.256 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -9.185 -2.610 5.290 1.00 0.00 H new ATOM 729 N PHE A 47 -6.417 -0.804 3.661 1.00 0.00 N ATOM 730 CA PHE A 47 -5.058 -1.117 4.088 1.00 0.00 C ATOM 731 C PHE A 47 -4.465 0.032 4.899 1.00 0.00 C ATOM 732 O PHE A 47 -4.224 -0.101 6.099 1.00 0.00 O ATOM 733 CB PHE A 47 -4.174 -1.410 2.875 1.00 0.00 C ATOM 734 CG PHE A 47 -2.831 -1.978 3.235 1.00 0.00 C ATOM 735 CD1 PHE A 47 -2.732 -3.192 3.895 1.00 0.00 C ATOM 736 CD2 PHE A 47 -1.668 -1.297 2.913 1.00 0.00 C ATOM 737 CE1 PHE A 47 -1.497 -3.717 4.227 1.00 0.00 C ATOM 738 CE2 PHE A 47 -0.431 -1.818 3.242 1.00 0.00 C ATOM 739 CZ PHE A 47 -0.345 -3.029 3.901 1.00 0.00 C ATOM 0 H PHE A 47 -6.574 -0.890 2.657 1.00 0.00 H new ATOM 0 HA PHE A 47 -5.098 -2.003 4.721 1.00 0.00 H new ATOM 0 HB2 PHE A 47 -4.692 -2.110 2.219 1.00 0.00 H new ATOM 0 HB3 PHE A 47 -4.030 -0.489 2.309 1.00 0.00 H new ATOM 0 HD1 PHE A 47 -3.630 -3.734 4.153 1.00 0.00 H new ATOM 0 HD2 PHE A 47 -1.729 -0.349 2.399 1.00 0.00 H new ATOM 0 HE1 PHE A 47 -1.433 -4.665 4.741 1.00 0.00 H new ATOM 0 HE2 PHE A 47 0.468 -1.278 2.984 1.00 0.00 H new ATOM 0 HZ PHE A 47 0.621 -3.437 4.161 1.00 0.00 H new ATOM 749 N TRP A 48 -4.233 1.158 4.235 1.00 0.00 N ATOM 750 CA TRP A 48 -3.667 2.330 4.893 1.00 0.00 C ATOM 751 C TRP A 48 -4.493 2.721 6.113 1.00 0.00 C ATOM 752 O TRP A 48 -3.989 3.359 7.037 1.00 0.00 O ATOM 753 CB TRP A 48 -3.594 3.504 3.914 1.00 0.00 C ATOM 754 CG TRP A 48 -2.608 3.293 2.806 1.00 0.00 C ATOM 755 CD1 TRP A 48 -2.857 3.352 1.465 1.00 0.00 C ATOM 756 CD2 TRP A 48 -1.216 2.986 2.944 1.00 0.00 C ATOM 757 NE1 TRP A 48 -1.704 3.101 0.761 1.00 0.00 N ATOM 758 CE2 TRP A 48 -0.683 2.874 1.645 1.00 0.00 C ATOM 759 CE3 TRP A 48 -0.368 2.797 4.039 1.00 0.00 C ATOM 760 CZ2 TRP A 48 0.658 2.581 1.414 1.00 0.00 C ATOM 761 CZ3 TRP A 48 0.963 2.506 3.808 1.00 0.00 C ATOM 762 CH2 TRP A 48 1.466 2.401 2.504 1.00 0.00 C ATOM 0 H TRP A 48 -4.428 1.285 3.242 1.00 0.00 H new ATOM 0 HA TRP A 48 -2.660 2.079 5.225 1.00 0.00 H new ATOM 0 HB2 TRP A 48 -4.582 3.672 3.485 1.00 0.00 H new ATOM 0 HB3 TRP A 48 -3.327 4.408 4.461 1.00 0.00 H new ATOM 0 HD1 TRP A 48 -3.819 3.565 1.022 1.00 0.00 H new ATOM 0 HE1 TRP A 48 -1.622 3.086 -0.256 1.00 0.00 H new ATOM 0 HE3 TRP A 48 -0.746 2.877 5.047 1.00 0.00 H new ATOM 0 HZ2 TRP A 48 1.047 2.499 0.410 1.00 0.00 H new ATOM 0 HZ3 TRP A 48 1.627 2.357 4.647 1.00 0.00 H new ATOM 0 HH2 TRP A 48 2.511 2.174 2.356 1.00 0.00 H new ATOM 773 N ALA A 49 -5.765 2.334 6.111 1.00 0.00 N ATOM 774 CA ALA A 49 -6.659 2.642 7.220 1.00 0.00 C ATOM 775 C ALA A 49 -5.994 2.347 8.560 1.00 0.00 C ATOM 776 O ALA A 49 -5.745 3.255 9.353 1.00 0.00 O ATOM 777 CB ALA A 49 -7.954 1.855 7.087 1.00 0.00 C ATOM 0 H ALA A 49 -6.199 1.807 5.353 1.00 0.00 H new ATOM 0 HA ALA A 49 -6.888 3.707 7.185 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -8.613 2.094 7.922 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -8.445 2.118 6.150 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -7.733 0.788 7.094 1.00 0.00 H new